============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TRP 1 1.040 -7.487 23.065 -16.990 -99.200 -91.000 TRP6 1 1.020 -5.945 22.909 -15.205 -99.200 -91.000 TRP 3 1.040 -2.146 23.177 -12.285 -99.200 -91.000 TRP6 3 1.020 -3.319 24.869 -11.115 -99.200 -91.000 TYR 6 0.840 -7.375 27.991 -14.598 -99.200 -91.000 PHE 20 1.000 1.212 24.738 -1.093 -99.200 -91.000 HIS 28 0.900 11.193 12.933 -3.328 -99.200 -91.000 PHE 33 1.000 0.380 2.659 3.388 -99.200 -91.000 HIS 45 0.900 -15.566 9.224 18.904 -99.200 -91.000 TYR 48 0.840 -4.069 5.471 18.319 -99.200 -91.000 PHE 49 1.000 -12.004 2.321 16.134 -99.200 -91.000 TYR 59 0.840 2.625 10.186 -0.923 -99.200 -91.000 HIS 64 0.900 -13.985 -1.845 5.928 -99.200 -91.000 PHE 65 1.000 -12.799 3.498 11.242 -99.200 -91.000 TYR 68 0.840 -16.707 -1.383 14.151 -99.200 -91.000 HIS 72 0.900 -19.144 4.041 10.184 -99.200 -91.000 PHE 74 1.000 -9.933 7.134 8.078 -99.200 -91.000 TRP 75 1.040 -10.963 8.898 -0.083 -99.200 -91.000 TRP6 75 1.020 -9.703 7.748 -1.713 -99.200 -91.000 HIS 84 0.900 0.852 5.545 14.227 -99.200 -91.000 TRP 88 1.040 2.588 3.017 16.783 -99.200 -91.000 TRP6 88 1.020 0.671 4.097 17.695 -99.200 -91.000 PHE 89 1.000 -2.555 -3.169 20.051 -99.200 -91.000 HIS 94 0.900 -0.255 5.214 21.555 -99.200 -91.000 TYR 102 0.840 -11.653 -10.408 16.590 -99.200 -91.000 PHE 107 1.000 -6.513 -7.714 16.615 -99.200 -91.000 TRP 109 1.040 -2.015 -6.287 14.815 -99.200 -91.000 TRP6 109 1.020 -3.058 -6.007 12.716 -99.200 -91.000 TYR 112 0.840 -8.093 -9.278 11.931 -99.200 -91.000 HIS 124 0.900 9.059 -1.013 3.472 -99.200 -91.000 PHE 126 1.000 2.322 2.029 8.357 -99.200 -91.000 HIS 131 0.900 10.553 2.429 15.436 -99.200 -91.000 PHE 138 1.000 3.834 21.215 23.958 -99.200 -91.000 PHE 166 1.000 1.523 18.896 21.607 -99.200 -91.000 HIS 169 0.900 -9.341 14.853 27.469 -99.200 -91.000 PHE 170 1.000 -10.185 21.537 23.971 -99.200 -91.000 TRP 173 1.040 -16.683 19.367 27.354 -99.200 -91.000 TRP6 173 1.020 -15.835 21.314 28.415 -99.200 -91.000 TYR 177 0.840 -16.709 19.360 21.309 -99.200 -91.000 TYR 179 0.840 -7.078 21.243 18.932 -99.200 -91.000 TRP 180 1.040 -3.934 13.269 17.046 -99.200 -91.000 TRP6 180 1.020 -2.198 12.300 18.271 -99.200 -91.000 TYR 187 0.840 -5.695 26.927 15.564 -99.200 -91.000 HIS 189 0.900 -2.244 30.718 22.911 -99.200 -91.000 TRP 193 1.040 -1.811 33.423 25.722 -99.200 -91.000 TRP6 193 1.020 -3.921 33.664 24.702 -99.200 -91.000 TYR 207 0.840 -12.727 22.700 38.984 -99.200 -91.000 PHE 213 1.000 -9.307 26.195 36.543 -99.200 -91.000 TRP 215 1.040 -4.491 27.533 34.290 -99.200 -91.000 TRP6 215 1.020 -4.564 25.246 33.651 -99.200 -91.000 TYR 218 0.840 -7.755 21.187 36.848 -99.200 -91.000 TRP 230 1.040 11.260 25.290 28.759 -99.200 -91.000 TRP6 230 1.020 11.534 23.349 27.442 -99.200 -91.000 PHE 232 1.000 2.675 26.132 25.380 -99.200 -91.000 HIS 238 0.900 -1.440 32.146 5.528 -99.200 -91.000 PHE 240 1.000 -0.418 29.052 1.102 -99.200 -91.000 HIS 267 0.900 -0.952 31.426 12.763 -99.200 -91.000 HIS 272 0.900 -14.206 30.076 -5.942 -99.200 -91.000 PHE 273 1.000 -12.893 23.025 -3.811 -99.200 -91.000 TRP 276 1.040 -16.734 23.567 -8.839 -99.200 -91.000 TRP6 276 1.020 -18.427 21.936 -8.965 -99.200 -91.000 HIS 278 0.900 -16.575 33.234 -4.794 -99.200 -91.000 TYR 280 0.840 -20.970 24.618 -3.729 -99.200 -91.000 PHE 282 1.000 -12.434 24.063 1.775 -99.200 -91.000 TRP 283 1.040 -12.669 31.216 6.536 -99.200 -91.000 TRP6 283 1.020 -10.770 32.552 6.139 -99.200 -91.000 HIS 288 0.900 -6.751 19.678 6.316 -99.200 -91.000 HIS 292 0.900 -1.792 17.852 -1.145 -99.200 -91.000 TRP 296 1.040 0.572 16.482 -3.760 -99.200 -91.000 TRP6 296 1.020 -1.324 15.144 -3.360 -99.200 -91.000 HIS 302 0.900 -6.373 12.084 -6.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oyxA1 TRP 206 HA -0.05 -0.02 0.17 -0.75 4.62 3.97 1oyxA1 TRP 206 HB2 -0.07 -0.09 0.12 -0.04 3.23 3.15 1oyxA1 TRP 206 HB3 -0.09 0.05 0.08 -0.04 3.23 3.23 1oyxA1 TRP 206 HD1 -0.13 0.03 0.04 -0.04 7.22 7.12 1oyxA1 TRP 206 HE1 -0.61 0.05 0.05 -0.04 10.20 9.65 1oyxA1 TRP 206 HE3 -0.22 0.03 -0.43 -0.04 7.59 6.93 1oyxA1 TRP 206 HZ2 -1.50 0.05 0.01 -0.04 7.44 5.96 1oyxA1 TRP 206 HZ3 -0.93 -0.10 -0.18 -0.04 7.13 5.88 1oyxA1 TRP 206 HH2 -2.73 -0.00 -0.06 -0.04 7.19 4.36 1oyxA1 SER 207 H -0.33 0.18 0.13 -0.55 8.46 7.90 1oyxA1 SER 207 HA 0.15 0.17 0.19 -0.75 4.49 4.24 1oyxA1 SER 207 HB2 0.02 0.00 0.19 -0.04 3.95 4.12 1oyxA1 SER 207 HB3 0.01 0.14 0.03 -0.04 3.93 4.06 1oyxA1 TRP 208 H 0.19 0.21 0.10 -0.55 7.97 7.92 1oyxA1 TRP 208 HA -0.58 0.16 0.47 -0.75 4.62 3.92 1oyxA1 TRP 208 HB2 0.05 -0.02 0.12 -0.04 3.23 3.34 1oyxA1 TRP 208 HB3 0.03 0.07 -0.11 -0.04 3.23 3.19 1oyxA1 TRP 208 HD1 0.27 0.02 0.01 -0.04 7.22 7.47 1oyxA1 TRP 208 HE1 0.26 -0.05 -0.01 -0.04 10.20 10.37 1oyxA1 TRP 208 HE3 0.20 -0.04 -0.03 -0.04 7.59 7.68 1oyxA1 TRP 208 HZ2 0.22 0.05 -0.12 -0.04 7.44 7.54 1oyxA1 TRP 208 HZ3 0.36 0.09 -0.05 -0.04 7.13 7.49 1oyxA1 TRP 208 HH2 0.27 0.14 0.06 -0.04 7.19 7.62 1oyxA1 GLU 209 H 0.12 0.10 -0.01 -0.55 8.60 8.26 1oyxA1 GLU 209 HA 0.07 0.12 0.38 -0.75 4.29 4.10 1oyxA1 GLU 209 HB2 0.01 0.07 -0.02 -0.04 2.09 2.11 1oyxA1 GLU 209 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 1oyxA1 GLU 209 HG2 0.03 -0.07 0.07 -0.04 2.34 2.33 1oyxA1 GLU 209 HG3 -0.03 -0.09 -0.01 -0.04 2.34 2.17 1oyxA1 SER 210 H -0.14 0.07 -0.35 -0.55 8.46 7.50 1oyxA1 SER 210 HA -0.07 0.10 0.42 -0.75 4.49 4.19 1oyxA1 SER 210 HB2 -0.22 0.04 0.07 -0.04 3.95 3.80 1oyxA1 SER 210 HB3 -0.11 0.04 -0.01 -0.04 3.93 3.80 1oyxA1 TYR 211 H -0.33 0.30 -0.16 -0.55 8.29 7.54 1oyxA1 TYR 211 HA -0.26 0.03 0.41 -0.75 4.56 3.99 1oyxA1 TYR 211 HB2 -1.31 0.05 0.18 -0.04 3.06 1.94 1oyxA1 TYR 211 HB3 -0.54 0.08 0.19 -0.04 2.98 2.67 1oyxA1 TYR 211 HD2 -0.00 -0.01 -0.02 -0.04 7.15 7.08 1oyxA1 TYR 211 HE2 0.18 0.03 -0.04 -0.04 6.85 6.98 1oyxA1 LEU 212 H 0.04 0.51 -0.16 -0.55 8.37 8.21 1oyxA1 LEU 212 HA -0.04 0.04 0.36 -0.75 4.35 3.95 1oyxA1 LEU 212 HB2 0.07 0.03 0.06 -0.04 1.64 1.76 1oyxA1 LEU 212 HB3 0.06 0.24 0.07 -0.04 1.64 1.96 1oyxA1 LEU 212 HG 0.41 0.12 -0.01 -0.04 1.64 2.12 1oyxA1 LEU 212 HD13 0.12 -0.04 -0.08 -0.04 0.93 0.89 1oyxA1 LEU 212 HD23 0.32 -0.00 -0.27 -0.04 0.89 0.89 1oyxA1 GLU 213 H -0.05 0.25 -0.30 -0.55 8.60 7.95 1oyxA1 GLU 213 HA -0.03 0.08 0.58 -0.75 4.29 4.16 1oyxA1 GLU 213 HB2 -0.05 0.13 0.22 -0.04 2.09 2.36 1oyxA1 GLU 213 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.90 1oyxA1 GLU 213 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1oyxA1 GLU 213 HG3 -0.02 0.17 0.12 -0.04 2.34 2.58 1oyxA1 GLU 214 H -0.09 0.43 -0.00 -0.55 8.60 8.38 1oyxA1 GLU 214 HA -0.05 0.04 0.41 -0.75 4.29 3.94 1oyxA1 GLU 214 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.06 1oyxA1 GLU 214 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.98 1oyxA1 GLU 214 HG2 -0.13 0.08 0.21 -0.04 2.34 2.46 1oyxA1 GLU 214 HG3 -0.16 0.07 -0.09 -0.04 2.34 2.12 1oyxA1 GLN 215 H -0.21 0.37 -0.22 -0.55 8.47 7.86 1oyxA1 GLN 215 HA -0.11 0.09 0.66 -0.75 4.36 4.25 1oyxA1 GLN 215 HB2 -0.32 0.02 0.04 -0.04 2.15 1.85 1oyxA1 GLN 215 HB3 -0.17 -0.03 0.06 -0.04 2.02 1.84 1oyxA1 GLN 215 HG2 -0.73 0.09 0.05 -0.04 2.40 1.77 1oyxA1 GLN 215 HG3 -1.12 -0.06 -0.02 -0.04 2.39 1.15 1oyxA1 GLN 215 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 1oyxA1 GLN 215 HE22 -0.09 -0.04 -0.13 -0.04 7.69 7.39 1oyxA1 LYS 216 H -0.07 0.19 -0.49 -0.55 8.42 7.49 1oyxA1 LYS 216 HA -0.03 0.05 0.37 -0.75 4.32 3.97 1oyxA1 LYS 216 HB2 -0.02 0.09 0.02 -0.04 1.87 1.92 1oyxA1 LYS 216 HB3 -0.01 -0.09 0.19 -0.04 1.79 1.83 1oyxA1 LYS 216 HG2 -0.03 0.15 0.04 -0.04 1.46 1.58 1oyxA1 LYS 216 HG3 -0.03 0.04 -0.31 -0.04 1.46 1.12 1oyxA1 LYS 216 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 1oyxA1 LYS 216 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 1oyxA1 LYS 216 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 1oyxA1 LYS 216 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1oyxA1 ALA 217 H -0.03 0.26 -0.02 -0.55 8.40 8.07 1oyxA1 ALA 217 HA 0.02 0.16 0.89 -0.75 4.34 4.66 1oyxA1 ALA 217 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 1oyxA1 ILE 218 H 0.05 0.26 0.16 -0.55 8.25 8.17 1oyxA1 ILE 218 HA 0.05 0.10 0.89 -0.75 4.18 4.46 1oyxA1 ILE 218 HB 0.02 0.01 0.10 -0.04 1.89 1.98 1oyxA1 ILE 218 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 1oyxA1 ILE 218 HG13 0.04 0.10 -0.40 -0.04 1.21 0.90 1oyxA1 ILE 218 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 1oyxA1 ILE 218 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1oyxA1 THR 219 H 0.01 0.02 0.12 -0.55 8.28 7.88 1oyxA1 THR 219 HA 0.03 0.35 0.94 -0.75 4.39 4.95 1oyxA1 THR 219 HB -0.20 0.08 0.09 -0.04 4.32 4.25 1oyxA1 THR 219 HG23 -0.40 -0.03 -0.05 -0.04 1.22 0.70 1oyxA1 ALA 220 H 0.11 0.85 0.37 -0.55 8.40 9.19 1oyxA1 ALA 220 HA 0.06 0.05 0.55 -0.75 4.34 4.25 1oyxA1 ALA 220 HB3 0.32 -0.02 0.09 -0.04 1.41 1.76 1oyxA1 PRO 221 HA 0.03 0.03 0.53 -0.51 4.44 4.51 1oyxA1 PRO 221 HB2 -0.01 -0.09 0.02 -0.04 2.28 2.15 1oyxA1 PRO 221 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1oyxA1 PRO 221 HG2 -0.03 0.03 0.10 -0.04 2.03 2.08 1oyxA1 PRO 221 HG3 -0.00 0.10 0.13 -0.04 2.03 2.21 1oyxA1 PRO 221 HD2 -0.09 0.05 0.21 -0.04 3.68 3.82 1oyxA1 PRO 221 HD3 -0.00 0.29 0.34 -0.04 3.65 4.23 1oyxA1 VAL 222 H 0.03 0.14 0.18 -0.55 8.24 8.04 1oyxA1 VAL 222 HA 0.10 0.13 0.40 -0.75 4.13 4.00 1oyxA1 VAL 222 HB 0.02 -0.07 0.11 -0.04 2.12 2.15 1oyxA1 VAL 222 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1oyxA1 VAL 222 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 1oyxA1 SER 223 H 0.05 0.03 -0.23 -0.55 8.46 7.76 1oyxA1 SER 223 HA 0.05 0.10 0.35 -0.75 4.49 4.24 1oyxA1 SER 223 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1oyxA1 SER 223 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 1oyxA1 LEU 224 H 0.02 0.38 -0.51 -0.55 8.37 7.71 1oyxA1 LEU 224 HA -0.19 0.05 0.42 -0.75 4.35 3.87 1oyxA1 LEU 224 HB2 -0.58 0.19 -0.06 -0.04 1.64 1.15 1oyxA1 LEU 224 HB3 -1.28 -0.10 -0.01 -0.04 1.64 0.21 1oyxA1 LEU 224 HG -0.22 -0.02 -0.00 -0.04 1.64 1.35 1oyxA1 LEU 224 HD13 -0.62 -0.02 -0.10 -0.04 0.93 0.15 1oyxA1 LEU 224 HD23 -0.21 -0.03 -0.11 -0.04 0.89 0.50 1oyxA1 PHE 225 H 0.30 0.46 -0.35 -0.55 8.34 8.20 1oyxA1 PHE 225 HA 0.12 0.14 0.75 -0.75 4.62 4.88 1oyxA1 PHE 225 HB2 0.04 0.09 -0.01 -0.04 3.15 3.23 1oyxA1 PHE 225 HB3 0.04 0.00 -0.06 -0.04 3.06 3.01 1oyxA1 PHE 225 HD2 0.01 0.09 -0.12 -0.04 7.28 7.22 1oyxA1 PHE 225 HE2 0.01 0.03 -0.35 -0.04 7.38 7.03 1oyxA1 PHE 225 HZ 0.14 -0.03 -0.20 -0.04 7.32 7.19 1oyxA1 GLN 226 H 0.17 0.16 0.13 -0.55 8.47 8.38 1oyxA1 GLN 226 HA 0.09 0.13 0.58 -0.75 4.36 4.41 1oyxA1 GLN 226 HB2 0.09 -0.03 0.09 -0.04 2.15 2.26 1oyxA1 GLN 226 HB3 0.07 -0.07 0.13 -0.04 2.02 2.11 1oyxA1 GLN 226 HG2 0.08 0.06 0.10 -0.04 2.40 2.60 1oyxA1 GLN 226 HG3 0.05 0.05 0.07 -0.04 2.39 2.52 1oyxA1 GLN 226 HE21 0.06 0.04 -0.03 -0.04 6.97 6.99 1oyxA1 GLN 226 HE22 0.07 0.02 -0.04 -0.04 7.69 7.70 1oyxA1 ASP 227 H 0.07 0.18 0.18 -0.55 8.40 8.28 1oyxA1 ASP 227 HA 0.07 0.11 0.34 -0.75 4.63 4.39 1oyxA1 ASP 227 HB2 0.06 -0.01 0.16 -0.04 2.71 2.87 1oyxA1 ASP 227 HB3 0.05 0.01 0.07 -0.04 2.70 2.78 1oyxA1 SER 228 H 0.07 0.04 -0.28 -0.55 8.46 7.75 1oyxA1 SER 228 HA 0.10 0.08 0.27 -0.75 4.49 4.19 1oyxA1 SER 228 HB2 0.09 0.09 0.06 -0.04 3.95 4.15 1oyxA1 SER 228 HB3 0.07 -0.04 0.07 -0.04 3.93 3.99 1oyxA1 GLN 229 H 0.09 0.11 -0.28 -0.55 8.47 7.85 1oyxA1 GLN 229 HA 0.05 0.15 0.61 -0.75 4.36 4.42 1oyxA1 GLN 229 HB2 0.17 -0.02 0.03 -0.04 2.15 2.29 1oyxA1 GLN 229 HB3 -0.05 0.21 0.12 -0.04 2.02 2.26 1oyxA1 GLN 229 HG2 -0.08 0.16 -0.01 -0.04 2.40 2.44 1oyxA1 GLN 229 HG3 0.05 -0.19 -0.04 -0.04 2.39 2.17 1oyxA1 GLN 229 HE21 0.01 0.34 0.11 -0.04 6.97 7.39 1oyxA1 GLN 229 HE22 -0.02 0.56 -0.11 -0.04 7.69 8.09 1oyxA1 ALA 230 H 0.09 0.28 -0.26 -0.55 8.40 7.96 1oyxA1 ALA 230 HA 0.01 0.13 0.78 -0.75 4.34 4.50 1oyxA1 ALA 230 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.34 1oyxA1 VAL 231 H 0.09 0.41 0.00 -0.55 8.24 8.19 1oyxA1 VAL 231 HA -0.10 -0.10 0.34 -0.75 4.13 3.52 1oyxA1 VAL 231 HB -0.07 0.06 0.11 -0.04 2.12 2.17 1oyxA1 VAL 231 HG13 0.00 0.03 0.04 -0.04 0.97 1.00 1oyxA1 VAL 231 HG23 -0.48 -0.05 -0.05 -0.04 0.95 0.32 1oyxA1 THR 232 H -0.18 0.02 0.23 -0.55 8.28 7.79 1oyxA1 THR 232 HA -0.44 0.28 0.92 -0.75 4.39 4.39 1oyxA1 THR 232 HB -0.27 0.05 -0.05 -0.04 4.32 4.02 1oyxA1 THR 232 HG23 -0.15 0.08 -0.10 -0.04 1.22 1.00 1oyxA1 HIS 233 H -0.37 -0.02 0.06 -0.55 8.41 7.53 1oyxA1 HIS 233 HA -0.11 0.24 0.44 -0.75 4.63 4.45 1oyxA1 HIS 233 HB2 -0.05 0.01 0.12 -0.04 3.26 3.31 1oyxA1 HIS 233 HB3 -0.06 -0.02 0.04 -0.04 3.20 3.12 1oyxA1 HIS 233 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 1oyxA1 HIS 233 HE1 0.00 0.01 -0.07 -0.04 7.75 7.65 1oyxA1 ASN 234 H -0.29 0.07 -0.33 -0.55 8.53 7.43 1oyxA1 ASN 234 HA 0.09 0.05 0.68 -0.75 4.76 4.82 1oyxA1 ASN 234 HB2 -0.19 0.03 -0.08 -0.04 2.88 2.60 1oyxA1 ASN 234 HB3 0.13 0.12 -0.06 -0.04 2.79 2.95 1oyxA1 ASN 234 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1oyxA1 ASN 234 HD22 0.09 0.06 -0.06 -0.04 7.74 7.78 1oyxA1 LYS 235 H 0.06 0.07 0.13 -0.55 8.42 8.12 1oyxA1 LYS 235 HA 0.04 0.15 0.56 -0.75 4.32 4.31 1oyxA1 LYS 235 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1oyxA1 LYS 235 HB3 0.03 0.06 -0.08 -0.04 1.79 1.76 1oyxA1 LYS 235 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1oyxA1 LYS 235 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.39 1oyxA1 LYS 235 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1oyxA1 LYS 235 HD3 -0.00 0.10 -0.16 -0.04 1.68 1.57 1oyxA1 LYS 235 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1oyxA1 LYS 235 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1oyxA1 ASN 236 H 0.11 0.22 0.12 -0.55 8.53 8.43 1oyxA1 ASN 236 HA 0.11 0.07 0.80 -0.75 4.76 4.99 1oyxA1 ASN 236 HB2 0.19 0.05 0.13 -0.04 2.88 3.21 1oyxA1 ASN 236 HB3 0.08 0.03 0.20 -0.04 2.79 3.06 1oyxA1 ASN 236 HD21 0.01 -0.05 -0.26 -0.04 7.03 6.68 1oyxA1 ASN 236 HD22 0.05 0.48 0.12 -0.04 7.74 8.35 1oyxA1 GLY 237 H -0.09 0.22 0.05 -0.55 8.43 8.06 1oyxA1 GLY 237 HA2 -0.06 0.13 0.39 -0.51 4.01 3.96 1oyxA1 GLY 237 HA3 -0.18 -0.01 0.21 -0.51 4.01 3.52 1oyxA1 PHE 238 H 0.02 0.02 -0.19 -0.55 8.34 7.63 1oyxA1 PHE 238 HA -0.12 0.04 0.54 -0.75 4.62 4.33 1oyxA1 PHE 238 HB2 -0.13 0.01 -0.03 -0.04 3.15 2.96 1oyxA1 PHE 238 HB3 -0.12 0.01 -0.08 -0.04 3.06 2.83 1oyxA1 PHE 238 HD2 -0.19 -0.02 -0.01 -0.04 7.28 7.01 1oyxA1 PHE 238 HE2 -0.38 0.15 -0.02 -0.04 7.38 7.08 1oyxA1 PHE 238 HZ -1.20 0.03 -0.18 -0.04 7.32 5.93 1oyxA1 LYS 239 H 0.07 0.19 0.17 -0.55 8.42 8.30 1oyxA1 LYS 239 HA 0.03 0.14 0.79 -0.75 4.32 4.52 1oyxA1 LYS 239 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 1oyxA1 LYS 239 HB3 0.00 -0.03 0.05 -0.04 1.79 1.78 1oyxA1 LYS 239 HG2 -0.03 0.20 -0.30 -0.04 1.46 1.29 1oyxA1 LYS 239 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.30 1oyxA1 LYS 239 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.54 1oyxA1 LYS 239 HD3 0.01 0.19 -0.11 -0.04 1.68 1.72 1oyxA1 LYS 239 HE2 -0.02 0.08 -0.11 -0.04 2.99 2.89 1oyxA1 LYS 239 HE3 -0.01 -0.10 -0.04 -0.04 2.99 2.80 1oyxA1 LEU 240 H 0.00 0.11 0.05 -0.55 8.37 7.99 1oyxA1 LEU 240 HA -0.02 0.07 0.34 -0.75 4.35 3.99 1oyxA1 LEU 240 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 1oyxA1 LEU 240 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.58 1oyxA1 LEU 240 HG -0.03 0.11 -0.07 -0.04 1.64 1.61 1oyxA1 LEU 240 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.65 1oyxA1 LEU 240 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1oyxA1 GLY 241 H -0.01 0.58 0.27 -0.55 8.43 8.72 1oyxA1 GLY 241 HA2 0.00 -0.00 0.26 -0.51 4.01 3.76 1oyxA1 GLY 241 HA3 0.01 0.12 0.42 -0.51 4.01 4.04 1oyxA1 LYS 243 HA 0.22 0.05 0.36 -0.75 4.32 4.20 1oyxA1 LYS 243 HB2 0.34 -0.07 0.10 -0.04 1.87 2.20 1oyxA1 LYS 243 HB3 0.70 -0.06 0.08 -0.04 1.79 2.47 1oyxA1 LYS 243 HG2 0.22 -0.03 -0.01 -0.04 1.46 1.60 1oyxA1 LYS 243 HG3 0.19 0.10 0.39 -0.04 1.46 2.10 1oyxA1 LYS 243 HD2 0.44 -0.06 -0.05 -0.04 1.69 1.98 1oyxA1 LYS 243 HD3 0.52 -0.03 -0.04 -0.04 1.68 2.09 1oyxA1 LYS 243 HE2 0.04 0.04 0.03 -0.04 2.99 3.05 1oyxA1 LYS 243 HE3 -0.13 -0.03 -0.03 -0.04 2.99 2.76 1oyxA1 LEU 244 H 0.31 0.66 0.38 -0.55 8.37 9.18 1oyxA1 LEU 244 HA 0.11 -0.05 0.60 -0.75 4.35 4.26 1oyxA1 LEU 244 HB2 0.20 0.15 0.26 -0.04 1.64 2.21 1oyxA1 LEU 244 HB3 0.35 0.09 0.04 -0.04 1.64 2.08 1oyxA1 LEU 244 HG 0.29 0.01 -0.15 -0.04 1.64 1.75 1oyxA1 LEU 244 HD13 0.08 0.05 -0.26 -0.04 0.93 0.76 1oyxA1 LEU 244 HD23 0.02 -0.00 -0.26 -0.04 0.89 0.61 1oyxA1 GLU 245 H 0.08 0.71 0.31 -0.55 8.60 9.15 1oyxA1 GLU 245 HA 0.23 0.31 1.09 -0.75 4.29 5.18 1oyxA1 GLU 245 HB2 0.21 0.02 -0.09 -0.04 2.09 2.18 1oyxA1 GLU 245 HB3 0.32 0.05 -0.08 -0.04 1.99 2.24 1oyxA1 GLU 245 HG2 0.51 0.06 -0.16 -0.04 2.34 2.71 1oyxA1 GLU 245 HG3 0.56 -0.11 -0.39 -0.04 2.34 2.36 1oyxA1 GLY 246 H 0.19 0.53 0.29 -0.55 8.43 8.89 1oyxA1 GLY 246 HA2 -0.01 0.10 0.46 -0.51 4.01 4.05 1oyxA1 GLY 246 HA3 0.01 0.06 0.41 -0.51 4.01 3.98 1oyxA1 ILE 247 H -0.08 0.55 0.21 -0.55 8.25 8.39 1oyxA1 ILE 247 HA -0.15 0.09 0.56 -0.75 4.18 3.93 1oyxA1 ILE 247 HB -0.11 0.08 -0.06 -0.04 1.89 1.76 1oyxA1 ILE 247 HG12 -0.17 0.01 0.03 -0.04 1.49 1.32 1oyxA1 ILE 247 HG13 -0.11 -0.06 -0.56 -0.04 1.21 0.43 1oyxA1 ILE 247 HG23 -0.36 0.02 -0.05 -0.04 0.93 0.51 1oyxA1 ILE 247 HD13 -0.08 -0.00 -0.09 -0.04 0.88 0.66 1oyxA1 ASP 248 H 0.12 0.23 0.10 -0.55 8.40 8.30 1oyxA1 ASP 248 HA 0.06 0.17 0.66 -0.75 4.63 4.76 1oyxA1 ASP 248 HB2 0.13 0.05 0.06 -0.04 2.71 2.91 1oyxA1 ASP 248 HB3 0.19 0.16 0.15 -0.04 2.70 3.16 1oyxA1 PRO 249 HA -0.12 0.09 0.28 -0.51 4.44 4.17 1oyxA1 PRO 249 HB2 -0.25 0.00 -0.01 -0.04 2.28 1.98 1oyxA1 PRO 249 HB3 -0.19 0.03 0.04 -0.04 2.02 1.86 1oyxA1 PRO 249 HG2 -1.15 0.04 0.02 -0.04 2.03 0.90 1oyxA1 PRO 249 HG3 -0.67 0.06 -0.01 -0.04 2.03 1.38 1oyxA1 PRO 249 HD2 -0.54 0.06 0.14 -0.04 3.68 3.30 1oyxA1 PRO 249 HD3 -0.89 0.39 0.22 -0.04 3.65 3.34 1oyxA1 GLN 250 H -0.15 0.06 -0.29 -0.55 8.47 7.54 1oyxA1 GLN 250 HA -0.18 0.17 0.51 -0.75 4.36 4.11 1oyxA1 GLN 250 HB2 -0.17 -0.04 0.01 -0.04 2.15 1.91 1oyxA1 GLN 250 HB3 -0.31 -0.02 -0.01 -0.04 2.02 1.64 1oyxA1 GLN 250 HG2 -0.12 -0.03 0.00 -0.04 2.40 2.21 1oyxA1 GLN 250 HG3 -0.15 0.05 0.03 -0.04 2.39 2.28 1oyxA1 GLN 250 HE21 -0.07 0.02 -0.06 -0.04 6.97 6.83 1oyxA1 GLN 250 HE22 -0.08 0.02 -0.05 -0.04 7.69 7.53 1oyxA1 HIS 251 H -0.01 0.21 -0.53 -0.55 8.41 7.53 1oyxA1 HIS 251 HA -0.03 0.16 0.61 -0.75 4.63 4.62 1oyxA1 HIS 251 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 1oyxA1 HIS 251 HB3 0.02 -0.06 0.10 -0.04 3.20 3.21 1oyxA1 HIS 251 HD2 -0.13 -0.03 -0.15 -0.04 6.97 6.62 1oyxA1 HIS 251 HE1 -0.03 -0.07 -0.00 -0.04 7.75 7.61 1oyxA1 PRO 252 HA 0.12 0.12 0.11 -0.51 4.44 4.28 1oyxA1 PRO 252 HB2 0.28 -0.08 -0.07 -0.04 2.28 2.37 1oyxA1 PRO 252 HB3 0.20 0.06 0.01 -0.04 2.02 2.25 1oyxA1 PRO 252 HG2 0.03 -0.07 -0.17 -0.04 2.03 1.78 1oyxA1 PRO 252 HG3 0.08 0.24 -0.09 -0.04 2.03 2.22 1oyxA1 PRO 252 HD2 0.01 0.14 -0.08 -0.04 3.68 3.70 1oyxA1 PRO 252 HD3 -0.02 0.25 -0.34 -0.04 3.65 3.50 1oyxA1 SER 253 H 0.07 0.03 -0.66 -0.55 8.46 7.35 1oyxA1 SER 253 HA 0.08 0.18 0.58 -0.75 4.49 4.57 1oyxA1 SER 253 HB2 0.02 0.03 0.02 -0.04 3.95 3.97 1oyxA1 SER 253 HB3 -0.05 -0.03 -0.06 -0.04 3.93 3.75 1oyxA1 TYR 255 HA 0.20 0.07 0.23 -0.75 4.56 4.30 1oyxA1 TYR 255 HB2 0.10 0.23 0.11 -0.04 3.06 3.46 1oyxA1 TYR 255 HB3 0.18 -0.11 -0.13 -0.04 2.98 2.87 1oyxA1 TYR 255 HD2 0.19 0.00 -0.12 -0.04 7.15 7.17 1oyxA1 TYR 255 HE2 0.14 0.03 -0.16 -0.04 6.85 6.83 1oyxA1 PHE 256 H 0.36 0.53 0.28 -0.55 8.34 8.96 1oyxA1 PHE 256 HA -0.02 0.33 1.00 -0.75 4.62 5.18 1oyxA1 PHE 256 HB2 0.14 -0.00 -0.08 -0.04 3.15 3.16 1oyxA1 PHE 256 HB3 0.17 0.05 0.00 -0.04 3.06 3.24 1oyxA1 PHE 256 HD2 0.15 0.00 -0.12 -0.04 7.28 7.28 1oyxA1 PHE 256 HE2 -0.14 -0.03 -0.05 -0.04 7.38 7.12 1oyxA1 PHE 256 HZ -0.23 -0.06 -0.04 -0.04 7.32 6.95 1oyxA1 ILE 257 H -0.04 0.24 0.17 -0.55 8.25 8.08 1oyxA1 ILE 257 HA 0.11 0.20 0.90 -0.75 4.18 4.64 1oyxA1 ILE 257 HB -0.20 -0.04 0.16 -0.04 1.89 1.78 1oyxA1 ILE 257 HG12 -0.71 0.06 0.06 -0.04 1.49 0.86 1oyxA1 ILE 257 HG13 -1.28 -0.04 0.02 -0.04 1.21 -0.13 1oyxA1 ILE 257 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1oyxA1 ILE 257 HD13 -0.71 -0.01 -0.07 -0.04 0.88 0.05 1oyxA1 LEU 258 H 0.17 0.71 0.34 -0.55 8.37 9.05 1oyxA1 LEU 258 HA -0.03 0.30 0.95 -0.75 4.35 4.82 1oyxA1 LEU 258 HB2 -0.02 -0.05 -0.21 -0.04 1.64 1.32 1oyxA1 LEU 258 HB3 -0.19 -0.04 -0.15 -0.04 1.64 1.22 1oyxA1 LEU 258 HG -0.02 0.05 -0.45 -0.04 1.64 1.18 1oyxA1 LEU 258 HD13 -0.11 0.02 -0.31 -0.04 0.93 0.49 1oyxA1 LEU 258 HD23 -0.59 0.04 -0.39 -0.04 0.89 -0.09 1oyxA1 THR 259 H 0.03 0.53 0.30 -0.55 8.28 8.59 1oyxA1 THR 259 HA 0.09 0.22 0.77 -0.75 4.39 4.71 1oyxA1 THR 259 HB 0.09 -0.08 0.01 -0.04 4.32 4.30 1oyxA1 THR 259 HG23 0.02 0.10 -0.10 -0.04 1.22 1.20 1oyxA1 VAL 260 H 0.01 0.25 0.07 -0.55 8.24 8.02 1oyxA1 VAL 260 HA -0.17 0.15 0.64 -0.75 4.13 3.99 1oyxA1 VAL 260 HB -0.00 0.01 0.19 -0.04 2.12 2.28 1oyxA1 VAL 260 HG13 -0.07 -0.02 -0.41 -0.04 0.97 0.43 1oyxA1 VAL 260 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.88 1oyxA1 ALA 261 H -0.22 0.76 0.43 -0.55 8.40 8.82 1oyxA1 ALA 261 HA -0.10 0.09 0.71 -0.75 4.34 4.28 1oyxA1 ALA 261 HB3 -0.16 -0.01 -0.08 -0.04 1.41 1.12 1oyxA1 GLU 262 H -0.24 0.32 0.20 -0.55 8.60 8.33 1oyxA1 GLU 262 HA -0.06 0.10 0.52 -0.75 4.29 4.08 1oyxA1 GLU 262 HB2 -0.12 0.11 -0.20 -0.04 2.09 1.84 1oyxA1 GLU 262 HB3 -0.40 -0.08 -0.07 -0.04 1.99 1.40 1oyxA1 GLU 262 HG2 0.18 0.07 -0.22 -0.04 2.34 2.32 1oyxA1 GLU 262 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 1oyxA1 VAL 263 H 0.02 0.25 0.15 -0.55 8.24 8.11 1oyxA1 VAL 263 HA 0.08 0.25 0.87 -0.75 4.13 4.57 1oyxA1 VAL 263 HB 0.03 -0.09 0.07 -0.04 2.12 2.09 1oyxA1 VAL 263 HG13 0.06 0.05 -0.10 -0.04 0.97 0.94 1oyxA1 VAL 263 HG23 0.01 0.02 -0.32 -0.04 0.95 0.62 1oyxA1 CYS 264 H 0.24 0.68 -0.02 -0.55 8.50 8.86 1oyxA1 CYS 264 HA 0.04 0.09 0.74 -0.75 4.58 4.69 1oyxA1 CYS 264 HB2 0.16 -0.02 -0.17 -0.04 2.97 2.89 1oyxA1 CYS 264 HB3 0.10 -0.01 0.04 -0.04 2.97 3.05 1oyxA1 GLY 265 H 0.02 0.16 0.06 -0.55 8.43 8.13 1oyxA1 GLY 265 HA2 0.00 0.20 0.36 -0.51 4.01 4.07 1oyxA1 GLY 265 HA3 0.02 -0.08 0.18 -0.51 4.01 3.62 1oyxA1 TYR 266 H -0.06 0.11 0.16 -0.55 8.29 7.96 1oyxA1 TYR 266 HA -0.02 0.12 0.67 -0.75 4.56 4.58 1oyxA1 TYR 266 HB2 -0.34 0.07 0.13 -0.04 3.06 2.88 1oyxA1 TYR 266 HB3 -0.24 0.00 0.10 -0.04 2.98 2.80 1oyxA1 TYR 266 HD2 0.12 0.04 -0.01 -0.04 7.15 7.27 1oyxA1 TYR 266 HE2 0.07 0.06 -0.20 -0.04 6.85 6.75 1oyxA1 ARG 267 H 0.16 0.50 -0.31 -0.55 8.46 8.27 1oyxA1 ARG 267 HA 0.10 0.13 1.12 -0.75 4.34 4.93 1oyxA1 ARG 267 HB2 0.36 0.01 0.01 -0.04 1.90 2.25 1oyxA1 ARG 267 HB3 0.39 0.05 0.05 -0.04 1.80 2.24 1oyxA1 ARG 267 HG2 0.30 -0.17 -0.33 -0.04 1.67 1.43 1oyxA1 ARG 267 HG3 0.17 0.03 -0.06 -0.04 1.67 1.77 1oyxA1 ARG 267 HD2 0.25 -0.01 -0.20 -0.04 3.22 3.22 1oyxA1 ARG 267 HD3 0.30 -0.02 -0.15 -0.04 3.22 3.30 1oyxA1 LEU 268 H 0.11 0.77 0.34 -0.55 8.37 9.03 1oyxA1 LEU 268 HA 0.02 0.14 0.66 -0.75 4.35 4.41 1oyxA1 LEU 268 HB2 -0.29 0.01 0.03 -0.04 1.64 1.36 1oyxA1 LEU 268 HB3 -0.16 0.04 -0.01 -0.04 1.64 1.46 1oyxA1 LEU 268 HG -0.37 -0.04 -0.19 -0.04 1.64 0.99 1oyxA1 LEU 268 HD13 -0.83 -0.01 -0.18 -0.04 0.93 -0.13 1oyxA1 LEU 268 HD23 -0.39 0.01 -0.35 -0.04 0.89 0.11 1oyxA1 ARG 269 H -0.57 0.58 0.27 -0.55 8.46 8.18 1oyxA1 ARG 269 HA -1.03 0.30 0.87 -0.75 4.34 3.72 1oyxA1 ARG 269 HB2 -2.75 0.02 -0.11 -0.04 1.90 -0.98 1oyxA1 ARG 269 HB3 -0.88 -0.12 0.08 -0.04 1.80 0.84 1oyxA1 ARG 269 HG2 -0.50 -0.07 -0.33 -0.04 1.67 0.74 1oyxA1 ARG 269 HG3 -0.81 0.08 -0.17 -0.04 1.67 0.72 1oyxA1 ARG 269 HD2 -0.27 0.03 -0.17 -0.04 3.22 2.77 1oyxA1 ARG 269 HD3 -0.69 0.01 -0.19 -0.04 3.22 2.30 1oyxA1 LEU 270 H -0.79 0.88 0.36 -0.55 8.37 8.27 1oyxA1 LEU 270 HA -0.38 0.19 0.88 -0.75 4.35 4.29 1oyxA1 LEU 270 HB2 -1.44 0.07 0.03 -0.04 1.64 0.25 1oyxA1 LEU 270 HB3 -0.61 -0.01 -0.15 -0.04 1.64 0.83 1oyxA1 LEU 270 HG -0.57 -0.05 -0.37 -0.04 1.64 0.62 1oyxA1 LEU 270 HD13 -0.46 0.01 -0.20 -0.04 0.93 0.25 1oyxA1 LEU 270 HD23 -0.33 0.00 -0.30 -0.04 0.89 0.22 1oyxA1 HIS 271 H -0.12 0.53 0.31 -0.55 8.41 8.58 1oyxA1 HIS 271 HA -0.04 0.12 0.75 -0.75 4.63 4.71 1oyxA1 HIS 271 HB2 -0.08 0.00 -0.07 -0.04 3.26 3.07 1oyxA1 HIS 271 HB3 -0.06 0.01 0.05 -0.04 3.20 3.15 1oyxA1 HIS 271 HD2 0.04 -0.06 -0.06 -0.04 6.97 6.85 1oyxA1 HIS 271 HE1 0.09 -0.19 -0.13 -0.04 7.75 7.48 1oyxA1 PHE 272 H -0.14 0.19 -0.03 -0.55 8.34 7.80 1oyxA1 PHE 272 HA -0.03 0.24 0.68 -0.75 4.62 4.75 1oyxA1 PHE 272 HB2 -0.17 -0.06 0.08 -0.04 3.15 2.95 1oyxA1 PHE 272 HB3 -0.03 0.05 -0.02 -0.04 3.06 3.03 1oyxA1 PHE 272 HD2 -0.36 -0.01 -0.12 -0.04 7.28 6.75 1oyxA1 PHE 272 HE2 -0.41 0.14 -0.07 -0.04 7.38 7.00 1oyxA1 PHE 272 HZ -0.34 -0.07 0.00 -0.04 7.32 6.87 1oyxA1 ASP 273 H 0.15 0.46 0.20 -0.55 8.40 8.66 1oyxA1 ASP 273 HA 0.33 -0.01 0.30 -0.75 4.63 4.49 1oyxA1 ASP 273 HB2 0.09 0.05 0.09 -0.04 2.71 2.90 1oyxA1 ASP 273 HB3 0.18 -0.01 -0.04 -0.04 2.70 2.79 1oyxA1 GLY 274 H 0.21 0.16 0.16 -0.55 8.43 8.41 1oyxA1 GLY 274 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1oyxA1 GLY 274 HA3 -0.17 -0.01 0.55 -0.51 4.01 3.87 1oyxA1 TYR 275 H 0.11 0.60 -0.43 -0.55 8.29 8.02 1oyxA1 TYR 275 HA 0.02 0.08 0.69 -0.75 4.56 4.61 1oyxA1 TYR 275 HB2 -0.09 0.13 0.01 -0.04 3.06 3.07 1oyxA1 TYR 275 HB3 -0.15 -0.10 0.12 -0.04 2.98 2.80 1oyxA1 TYR 275 HD2 -0.02 0.03 -0.07 -0.04 7.15 7.05 1oyxA1 TYR 275 HE2 0.07 0.07 -0.03 -0.04 6.85 6.91 1oyxA1 SER 276 H 0.26 0.09 0.15 -0.55 8.46 8.42 1oyxA1 SER 276 HA 0.17 0.10 0.53 -0.75 4.49 4.53 1oyxA1 SER 276 HB2 0.15 0.07 0.15 -0.04 3.95 4.27 1oyxA1 SER 276 HB3 0.25 0.02 0.10 -0.04 3.93 4.26 1oyxA1 GLU 277 H 0.14 0.15 0.19 -0.55 8.60 8.53 1oyxA1 GLU 277 HA 0.26 0.13 0.39 -0.75 4.29 4.31 1oyxA1 GLU 277 HB2 0.10 0.05 0.09 -0.04 2.09 2.29 1oyxA1 GLU 277 HB3 0.15 0.05 0.12 -0.04 1.99 2.26 1oyxA1 GLU 277 HG2 0.04 -0.04 -0.04 -0.04 2.34 2.25 1oyxA1 GLU 277 HG3 0.04 0.05 -0.04 -0.04 2.34 2.34 1oyxA1 CYS 278 H -0.02 -0.00 -0.22 -0.55 8.50 7.71 1oyxA1 CYS 278 HA -0.06 0.12 0.48 -0.75 4.58 4.37 1oyxA1 CYS 278 HB2 -0.16 0.06 0.10 -0.04 2.97 2.93 1oyxA1 CYS 278 HB3 -0.10 -0.05 0.08 -0.04 2.97 2.86 1oyxA1 HIS 279 H -0.02 0.29 -0.40 -0.55 8.41 7.73 1oyxA1 HIS 279 HA 0.01 0.16 0.66 -0.75 4.63 4.70 1oyxA1 HIS 279 HB2 -0.06 0.07 0.01 -0.04 3.26 3.24 1oyxA1 HIS 279 HB3 -0.26 -0.01 0.09 -0.04 3.20 2.98 1oyxA1 HIS 279 HD2 -0.19 0.05 -0.04 -0.04 6.97 6.75 1oyxA1 HIS 279 HE1 -0.05 -0.06 0.01 -0.04 7.75 7.60 1oyxA1 ASP 280 H 0.10 0.31 -0.31 -0.55 8.40 7.95 1oyxA1 ASP 280 HA 0.08 0.15 0.55 -0.75 4.63 4.65 1oyxA1 ASP 280 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 1oyxA1 ASP 280 HB3 -0.16 -0.06 -0.08 -0.04 2.70 2.36 1oyxA1 PHE 281 H -0.36 0.42 0.37 -0.55 8.34 8.21 1oyxA1 PHE 281 HA 0.01 0.10 0.72 -0.75 4.62 4.70 1oyxA1 PHE 281 HB2 0.04 -0.01 0.08 -0.04 3.15 3.21 1oyxA1 PHE 281 HB3 0.04 0.15 -0.21 -0.04 3.06 3.01 1oyxA1 PHE 281 HD2 0.02 0.17 -0.15 -0.04 7.28 7.28 1oyxA1 PHE 281 HE2 -0.49 -0.04 -0.16 -0.04 7.38 6.65 1oyxA1 PHE 281 HZ -0.26 0.07 -0.13 -0.04 7.32 6.96 1oyxA1 TRP 282 H 0.39 0.18 0.16 -0.55 7.97 8.15 1oyxA1 TRP 282 HA -0.11 0.29 0.94 -0.75 4.62 4.98 1oyxA1 TRP 282 HB2 0.05 -0.02 0.05 -0.04 3.23 3.26 1oyxA1 TRP 282 HB3 0.03 0.07 -0.08 -0.04 3.23 3.21 1oyxA1 TRP 282 HD1 0.02 -0.00 -0.17 -0.04 7.22 7.02 1oyxA1 TRP 282 HE1 -0.00 -0.04 -0.18 -0.04 10.20 9.93 1oyxA1 TRP 282 HE3 0.01 0.09 -0.31 -0.04 7.59 7.34 1oyxA1 TRP 282 HZ2 -0.02 -0.03 -0.12 -0.04 7.44 7.22 1oyxA1 TRP 282 HZ3 0.01 -0.02 -0.43 -0.04 7.13 6.64 1oyxA1 TRP 282 HH2 -0.03 -0.01 -0.25 -0.04 7.19 6.86 1oyxA1 VAL 283 H 0.04 0.69 0.41 -0.55 8.24 8.83 1oyxA1 VAL 283 HA 0.12 0.15 0.70 -0.75 4.13 4.35 1oyxA1 VAL 283 HB -0.04 -0.04 0.14 -0.04 2.12 2.14 1oyxA1 VAL 283 HG13 0.11 -0.00 -0.20 -0.04 0.97 0.84 1oyxA1 VAL 283 HG23 -0.24 0.01 -0.22 -0.04 0.95 0.45 1oyxA1 ASN 284 H 0.04 0.11 0.17 -0.55 8.53 8.30 1oyxA1 ASN 284 HA 0.05 0.24 0.94 -0.75 4.76 5.24 1oyxA1 ASN 284 HB2 0.08 -0.08 0.03 -0.04 2.88 2.87 1oyxA1 ASN 284 HB3 0.17 0.05 0.14 -0.04 2.79 3.11 1oyxA1 ASN 284 HD21 0.15 0.32 0.00 -0.04 7.03 7.47 1oyxA1 ASN 284 HD22 0.12 -0.09 0.03 -0.04 7.74 7.76 1oyxA1 ALA 285 H -0.53 0.75 0.31 -0.55 8.40 8.39 1oyxA1 ALA 285 HA -0.32 0.04 0.32 -0.75 4.34 3.63 1oyxA1 ALA 285 HB3 -0.70 0.01 0.05 -0.04 1.41 0.73 1oyxA1 ASN 286 H -0.19 0.10 -0.24 -0.55 8.53 7.66 1oyxA1 ASN 286 HA 0.02 0.21 0.84 -0.75 4.76 5.07 1oyxA1 ASN 286 HB2 0.13 -0.04 0.16 -0.04 2.88 3.09 1oyxA1 ASN 286 HB3 0.29 0.01 0.04 -0.04 2.79 3.09 1oyxA1 ASN 286 HD21 0.25 0.43 0.14 -0.04 7.03 7.81 1oyxA1 ASN 286 HD22 0.20 -0.11 0.06 -0.04 7.74 7.85 1oyxA1 SER 287 H -0.09 0.41 -0.42 -0.55 8.46 7.81 1oyxA1 SER 287 HA -0.05 0.07 0.53 -0.75 4.49 4.29 1oyxA1 SER 287 HB2 -0.08 0.02 0.17 -0.04 3.95 4.02 1oyxA1 SER 287 HB3 -0.14 0.05 0.08 -0.04 3.93 3.88 1oyxA1 PRO 288 HA -0.10 0.12 0.71 -0.51 4.44 4.66 1oyxA1 PRO 288 HB2 -0.13 0.02 0.08 -0.04 2.28 2.20 1oyxA1 PRO 288 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 1oyxA1 PRO 288 HG2 -0.17 0.03 -0.02 -0.04 2.03 1.83 1oyxA1 PRO 288 HG3 -0.07 0.03 0.05 -0.04 2.03 2.00 1oyxA1 PRO 288 HD2 -0.10 0.04 0.24 -0.04 3.68 3.82 1oyxA1 PRO 288 HD3 -0.04 0.25 0.25 -0.04 3.65 4.07 1oyxA1 ASP 289 H -0.22 0.05 -0.39 -0.55 8.40 7.28 1oyxA1 ASP 289 HA -0.47 0.19 0.51 -0.75 4.63 4.11 1oyxA1 ASP 289 HB2 -0.17 0.01 -0.03 -0.04 2.71 2.48 1oyxA1 ASP 289 HB3 -0.25 -0.02 0.11 -0.04 2.70 2.50 1oyxA1 ILE 290 H -0.41 0.24 -0.34 -0.55 8.25 7.19 1oyxA1 ILE 290 HA -0.34 0.21 0.86 -0.75 4.18 4.15 1oyxA1 ILE 290 HB 0.05 0.02 0.04 -0.04 1.89 1.95 1oyxA1 ILE 290 HG12 -0.14 -0.06 -0.06 -0.04 1.49 1.20 1oyxA1 ILE 290 HG13 0.18 0.02 -0.19 -0.04 1.21 1.18 1oyxA1 ILE 290 HG23 -0.15 -0.04 -0.20 -0.04 0.93 0.51 1oyxA1 ILE 290 HD13 -0.32 0.01 -0.10 -0.04 0.88 0.43 1oyxA1 HIS 291 H -0.26 0.67 0.33 -0.55 8.41 8.61 1oyxA1 HIS 291 HA -0.80 0.25 0.81 -0.75 4.63 4.14 1oyxA1 HIS 291 HB2 -0.75 -0.14 -0.16 -0.04 3.26 2.17 1oyxA1 HIS 291 HB3 -1.24 0.01 0.03 -0.04 3.20 1.95 1oyxA1 HIS 291 HD2 -1.33 -0.07 -0.36 -0.04 6.97 5.17 1oyxA1 HIS 291 HE1 -0.40 -0.04 -0.08 -0.04 7.75 7.20 1oyxA1 PRO 292 HA -0.60 0.13 0.66 -0.51 4.44 4.12 1oyxA1 PRO 292 HB2 -0.22 0.08 -0.05 -0.04 2.28 2.05 1oyxA1 PRO 292 HB3 -0.39 0.09 0.03 -0.04 2.02 1.70 1oyxA1 PRO 292 HG2 -0.16 0.00 0.04 -0.04 2.03 1.87 1oyxA1 PRO 292 HG3 -0.27 0.07 0.09 -0.04 2.03 1.88 1oyxA1 PRO 292 HD2 -0.45 0.12 0.24 -0.04 3.68 3.55 1oyxA1 PRO 292 HD3 -1.07 0.21 0.16 -0.04 3.65 2.91 1oyxA1 ALA 293 H -0.33 0.27 0.19 -0.55 8.40 7.99 1oyxA1 ALA 293 HA -0.43 -0.04 0.36 -0.75 4.34 3.48 1oyxA1 ALA 293 HB3 -1.51 0.03 0.07 -0.04 1.41 -0.04 1oyxA1 GLY 294 H 0.25 0.09 0.15 -0.55 8.43 8.37 1oyxA1 GLY 294 HA2 0.15 -0.06 0.34 -0.51 4.01 3.93 1oyxA1 GLY 294 HA3 -0.05 0.22 0.65 -0.51 4.01 4.32 1oyxA1 TRP 295 H 0.28 0.59 -0.16 -0.55 7.97 8.13 1oyxA1 TRP 295 HA -0.08 0.08 0.25 -0.75 4.62 4.13 1oyxA1 TRP 295 HB2 -0.13 0.09 0.03 -0.04 3.23 3.18 1oyxA1 TRP 295 HB3 0.00 -0.03 -0.03 -0.04 3.23 3.13 1oyxA1 TRP 295 HD1 -0.21 0.07 -0.03 -0.04 7.22 7.01 1oyxA1 TRP 295 HE1 -0.30 -0.10 -0.43 -0.04 10.20 9.32 1oyxA1 TRP 295 HE3 -0.08 -0.10 -0.33 -0.04 7.59 7.04 1oyxA1 TRP 295 HZ2 -0.39 -0.02 -0.15 -0.04 7.44 6.84 1oyxA1 TRP 295 HZ3 -1.50 0.03 -0.23 -0.04 7.13 5.38 1oyxA1 TRP 295 HH2 -1.15 0.04 -0.18 -0.04 7.19 5.85 1oyxA1 PHE 296 H 0.63 0.04 -0.22 -0.55 8.34 8.24 1oyxA1 PHE 296 HA -0.38 0.11 0.27 -0.75 4.62 3.86 1oyxA1 PHE 296 HB2 0.03 0.18 -0.30 -0.04 3.15 3.02 1oyxA1 PHE 296 HB3 0.23 -0.00 -0.12 -0.04 3.06 3.13 1oyxA1 PHE 296 HD2 0.21 0.13 -0.12 -0.04 7.28 7.46 1oyxA1 PHE 296 HE2 0.26 -0.03 -0.02 -0.04 7.38 7.55 1oyxA1 PHE 296 HZ 0.19 0.06 0.00 -0.04 7.32 7.53 1oyxA1 GLU 297 H -1.14 0.05 -0.23 -0.55 8.60 6.72 1oyxA1 GLU 297 HA -0.47 0.10 0.44 -0.75 4.29 3.60 1oyxA1 GLU 297 HB2 -0.49 0.10 0.09 -0.04 2.09 1.74 1oyxA1 GLU 297 HB3 -0.31 0.02 -0.07 -0.04 1.99 1.59 1oyxA1 GLU 297 HG2 -0.42 0.04 0.05 -0.04 2.34 1.97 1oyxA1 GLU 297 HG3 -2.18 -0.06 0.03 -0.04 2.34 0.09 1oyxA1 LYS 298 H -0.31 0.30 -0.23 -0.55 8.42 7.63 1oyxA1 LYS 298 HA -0.17 0.05 0.55 -0.75 4.32 4.00 1oyxA1 LYS 298 HB2 -0.19 0.09 0.06 -0.04 1.87 1.80 1oyxA1 LYS 298 HB3 -0.10 -0.00 0.08 -0.04 1.79 1.72 1oyxA1 LYS 298 HG2 -0.07 -0.05 0.02 -0.04 1.46 1.31 1oyxA1 LYS 298 HG3 -0.12 0.00 0.02 -0.04 1.46 1.32 1oyxA1 LYS 298 HD2 -0.00 0.03 -0.15 -0.04 1.69 1.52 1oyxA1 LYS 298 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1oyxA1 LYS 298 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1oyxA1 LYS 298 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1oyxA1 THR 299 H -0.47 0.22 -0.36 -0.55 8.28 7.12 1oyxA1 THR 299 HA -0.30 0.19 0.90 -0.75 4.39 4.44 1oyxA1 THR 299 HB -0.46 -0.01 0.13 -0.04 4.32 3.94 1oyxA1 THR 299 HG23 -0.62 -0.01 -0.17 -0.04 1.22 0.38 1oyxA1 GLY 300 H -0.32 0.17 -0.04 -0.55 8.43 7.68 1oyxA1 GLY 300 HA2 -0.21 -0.02 0.29 -0.51 4.01 3.56 1oyxA1 GLY 300 HA3 -0.30 0.06 0.50 -0.51 4.01 3.76 1oyxA1 HIS 301 H -0.27 0.48 0.12 -0.55 8.41 8.20 1oyxA1 HIS 301 HA 0.01 0.21 0.95 -0.75 4.63 5.04 1oyxA1 HIS 301 HB2 -0.36 -0.14 -0.05 -0.04 3.26 2.67 1oyxA1 HIS 301 HB3 -0.16 0.10 -0.01 -0.04 3.20 3.09 1oyxA1 HIS 301 HD2 0.24 0.03 -0.00 -0.04 6.97 7.19 1oyxA1 HIS 301 HE1 -0.08 0.03 -0.04 -0.04 7.75 7.61 1oyxA1 LYS 302 H 0.24 0.21 0.14 -0.55 8.42 8.45 1oyxA1 LYS 302 HA 0.11 0.03 0.64 -0.75 4.32 4.34 1oyxA1 LYS 302 HB2 0.11 0.07 0.10 -0.04 1.87 2.11 1oyxA1 LYS 302 HB3 0.02 0.02 -0.08 -0.04 1.79 1.71 1oyxA1 LYS 302 HG2 0.05 -0.03 -0.04 -0.04 1.46 1.40 1oyxA1 LYS 302 HG3 0.07 0.03 -0.05 -0.04 1.46 1.47 1oyxA1 LYS 302 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 1oyxA1 LYS 302 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1oyxA1 LYS 302 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 1oyxA1 LYS 302 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1oyxA1 LEU 303 H -0.15 0.11 0.12 -0.55 8.37 7.90 1oyxA1 LEU 303 HA -0.29 0.24 0.70 -0.75 4.35 4.24 1oyxA1 LEU 303 HB2 -1.96 -0.07 -0.03 -0.04 1.64 -0.45 1oyxA1 LEU 303 HB3 -0.71 -0.01 0.05 -0.04 1.64 0.93 1oyxA1 LEU 303 HG -1.21 -0.13 -0.14 -0.04 1.64 0.13 1oyxA1 LEU 303 HD13 -1.05 -0.01 -0.24 -0.04 0.93 -0.41 1oyxA1 LEU 303 HD23 -0.41 0.06 -0.26 -0.04 0.89 0.24 1oyxA1 GLN 304 H -0.42 0.95 0.23 -0.55 8.47 8.69 1oyxA1 GLN 304 HA -0.30 0.03 0.73 -0.75 4.36 4.06 1oyxA1 GLN 304 HB2 -1.74 -0.01 0.19 -0.04 2.15 0.56 1oyxA1 GLN 304 HB3 -0.61 -0.07 0.06 -0.04 2.02 1.36 1oyxA1 GLN 304 HG2 -0.46 0.22 0.00 -0.04 2.40 2.11 1oyxA1 GLN 304 HG3 -0.87 -0.05 -0.03 -0.04 2.39 1.39 1oyxA1 GLN 304 HE21 -0.10 -0.09 -0.10 -0.04 6.97 6.64 1oyxA1 GLN 304 HE22 -0.11 0.12 -0.21 -0.04 7.69 7.45 1oyxA1 PRO 305 HA -0.67 0.03 0.36 -0.51 4.44 3.65 1oyxA1 PRO 305 HB2 -0.34 0.03 -0.10 -0.04 2.28 1.83 1oyxA1 PRO 305 HB3 -0.46 0.01 -0.09 -0.04 2.02 1.44 1oyxA1 PRO 305 HG2 -0.04 0.13 -0.39 -0.04 2.03 1.69 1oyxA1 PRO 305 HG3 -0.05 -0.11 -0.71 -0.04 2.03 1.12 1oyxA1 PRO 305 HD2 -0.13 0.05 0.06 -0.04 3.68 3.62 1oyxA1 PRO 305 HD3 -0.20 0.28 0.05 -0.04 3.65 3.74 1oyxA1 PRO 306 HA -0.00 0.24 0.33 -0.51 4.44 4.50 1oyxA1 PRO 306 HB2 -0.10 0.02 -0.10 -0.04 2.28 2.06 1oyxA1 PRO 306 HB3 -0.06 -0.00 -0.17 -0.04 2.02 1.75 1oyxA1 PRO 306 HG2 -0.98 0.01 0.01 -0.04 2.03 1.04 1oyxA1 PRO 306 HG3 -0.57 0.04 0.06 -0.04 2.03 1.51 1oyxA1 PRO 306 HD2 -0.99 0.05 0.08 -0.04 3.68 2.78 1oyxA1 PRO 306 HD3 -1.22 0.07 0.17 -0.04 3.65 2.63 1oyxA1 LYS 307 H -0.54 0.21 0.18 -0.55 8.42 7.72 1oyxA1 LYS 307 HA -0.18 0.02 0.35 -0.75 4.32 3.76 1oyxA1 LYS 307 HB2 -1.60 0.00 -0.02 -0.04 1.87 0.21 1oyxA1 LYS 307 HB3 -0.38 0.03 0.11 -0.04 1.79 1.50 1oyxA1 LYS 307 HG2 -0.12 -0.01 -0.15 -0.04 1.46 1.13 1oyxA1 LYS 307 HG3 -0.13 -0.04 0.04 -0.04 1.46 1.29 1oyxA1 LYS 307 HD2 -0.27 -0.03 -0.01 -0.04 1.69 1.34 1oyxA1 LYS 307 HD3 -0.12 0.06 0.02 -0.04 1.68 1.60 1oyxA1 LYS 307 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1oyxA1 LYS 307 HE3 0.11 -0.01 0.01 -0.04 2.99 3.06 1oyxA1 GLY 308 H 0.01 0.14 0.15 -0.55 8.43 8.18 1oyxA1 GLY 308 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.80 1oyxA1 GLY 308 HA3 -0.01 0.11 0.62 -0.51 4.01 4.22 1oyxA1 TYR 309 H 0.25 0.58 -0.35 -0.55 8.29 8.23 1oyxA1 TYR 309 HA 0.00 0.06 0.69 -0.75 4.56 4.56 1oyxA1 TYR 309 HB2 -0.07 0.22 -0.11 -0.04 3.06 3.06 1oyxA1 TYR 309 HB3 -0.00 -0.00 -0.06 -0.04 2.98 2.87 1oyxA1 TYR 309 HD2 0.04 0.08 -0.21 -0.04 7.15 7.02 1oyxA1 TYR 309 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 1oyxA1 LYS 310 H 0.13 0.10 0.11 -0.55 8.42 8.21 1oyxA1 LYS 310 HA 0.04 0.25 0.79 -0.75 4.32 4.64 1oyxA1 LYS 310 HB2 0.05 -0.14 0.04 -0.04 1.87 1.78 1oyxA1 LYS 310 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 1oyxA1 LYS 310 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 1oyxA1 LYS 310 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 1oyxA1 LYS 310 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1oyxA1 LYS 310 HD3 0.02 0.14 -0.08 -0.04 1.68 1.72 1oyxA1 LYS 310 HE2 -0.01 0.09 -0.11 -0.04 2.99 2.92 1oyxA1 LYS 310 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1oyxA1 GLU 311 H 0.01 0.19 0.13 -0.55 8.60 8.38 1oyxA1 GLU 311 HA -0.06 0.17 0.30 -0.75 4.29 3.95 1oyxA1 GLU 311 HB2 -0.02 -0.01 0.20 -0.04 2.09 2.22 1oyxA1 GLU 311 HB3 0.02 -0.04 0.11 -0.04 1.99 2.03 1oyxA1 GLU 311 HG2 -0.10 0.34 0.21 -0.04 2.34 2.75 1oyxA1 GLU 311 HG3 -0.04 -0.00 0.08 -0.04 2.34 2.34 1oyxA1 GLU 312 H 0.05 0.03 -0.17 -0.55 8.60 7.95 1oyxA1 GLU 312 HA 0.10 0.22 0.53 -0.75 4.29 4.39 1oyxA1 GLU 312 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 1oyxA1 GLU 312 HB3 0.05 0.03 0.10 -0.04 1.99 2.13 1oyxA1 GLU 312 HG2 0.07 0.04 -0.09 -0.04 2.34 2.32 1oyxA1 GLU 312 HG3 0.04 -0.01 0.00 -0.04 2.34 2.33 1oyxA1 GLU 313 H 0.09 0.14 -0.33 -0.55 8.60 7.97 1oyxA1 GLU 313 HA 0.07 0.13 0.76 -0.75 4.29 4.49 1oyxA1 GLU 313 HB2 0.13 -0.04 0.15 -0.04 2.09 2.29 1oyxA1 GLU 313 HB3 0.11 0.01 0.05 -0.04 1.99 2.12 1oyxA1 GLU 313 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 1oyxA1 GLU 313 HG3 0.04 -0.06 -0.00 -0.04 2.34 2.28 1oyxA1 PHE 314 H 0.21 0.33 -0.21 -0.55 8.34 8.12 1oyxA1 PHE 314 HA 0.06 0.07 0.63 -0.75 4.62 4.62 1oyxA1 PHE 314 HB2 -0.23 0.01 -0.01 -0.04 3.15 2.88 1oyxA1 PHE 314 HB3 -0.17 0.16 0.11 -0.04 3.06 3.13 1oyxA1 PHE 314 HD2 -0.70 0.02 -0.14 -0.04 7.28 6.41 1oyxA1 PHE 314 HE2 -1.71 -0.03 -0.10 -0.04 7.38 5.49 1oyxA1 PHE 314 HZ -1.95 0.01 -0.09 -0.04 7.32 5.24 1oyxA1 SER 315 H -0.51 0.23 0.19 -0.55 8.46 7.83 1oyxA1 SER 315 HA -0.14 0.19 0.84 -0.75 4.49 4.62 1oyxA1 SER 315 HB2 -0.03 0.17 -0.03 -0.04 3.95 4.02 1oyxA1 SER 315 HB3 -0.09 0.06 0.10 -0.04 3.93 3.96 1oyxA1 TRP 316 H 0.12 0.23 0.11 -0.55 7.97 7.88 1oyxA1 TRP 316 HA -0.11 0.13 0.50 -0.75 4.62 4.39 1oyxA1 TRP 316 HB2 0.10 -0.00 0.13 -0.04 3.23 3.41 1oyxA1 TRP 316 HB3 0.10 0.08 -0.08 -0.04 3.23 3.29 1oyxA1 TRP 316 HD1 0.41 0.03 0.03 -0.04 7.22 7.66 1oyxA1 TRP 316 HE1 0.44 -0.03 0.01 -0.04 10.20 10.57 1oyxA1 TRP 316 HE3 0.27 -0.05 -0.00 -0.04 7.59 7.77 1oyxA1 TRP 316 HZ2 0.17 0.08 -0.19 -0.04 7.44 7.45 1oyxA1 TRP 316 HZ3 0.34 0.08 -0.08 -0.04 7.13 7.43 1oyxA1 TRP 316 HH2 0.21 0.10 -0.06 -0.04 7.19 7.39 1oyxA1 SER 317 H 0.17 0.11 -0.06 -0.55 8.46 8.13 1oyxA1 SER 317 HA 0.13 0.11 0.35 -0.75 4.49 4.33 1oyxA1 SER 317 HB2 0.05 -0.07 0.05 -0.04 3.95 3.94 1oyxA1 SER 317 HB3 0.06 0.07 -0.02 -0.04 3.93 4.00 1oyxA1 GLN 318 H 0.01 0.04 -0.31 -0.55 8.47 7.67 1oyxA1 GLN 318 HA 0.04 0.08 0.33 -0.75 4.36 4.05 1oyxA1 GLN 318 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 1oyxA1 GLN 318 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1oyxA1 GLN 318 HG2 0.06 0.05 -0.02 -0.04 2.40 2.45 1oyxA1 GLN 318 HG3 0.07 -0.00 -0.16 -0.04 2.39 2.26 1oyxA1 GLN 318 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.95 1oyxA1 GLN 318 HE22 0.03 0.03 0.00 -0.04 7.69 7.72 1oyxA1 TYR 319 H -0.01 0.51 -0.08 -0.55 8.29 8.16 1oyxA1 TYR 319 HA 0.01 0.02 0.42 -0.75 4.56 4.26 1oyxA1 TYR 319 HB2 -0.56 0.06 0.16 -0.04 3.06 2.69 1oyxA1 TYR 319 HB3 -0.09 0.05 0.15 -0.04 2.98 3.05 1oyxA1 TYR 319 HD2 0.04 -0.01 -0.02 -0.04 7.15 7.12 1oyxA1 TYR 319 HE2 0.07 0.02 -0.04 -0.04 6.85 6.86 1oyxA1 LEU 320 H 0.22 0.58 -0.19 -0.55 8.37 8.44 1oyxA1 LEU 320 HA 0.05 0.00 0.48 -0.75 4.35 4.13 1oyxA1 LEU 320 HB2 0.15 0.07 0.10 -0.04 1.64 1.92 1oyxA1 LEU 320 HB3 0.11 0.10 0.01 -0.04 1.64 1.81 1oyxA1 LEU 320 HG 0.55 0.10 0.03 -0.04 1.64 2.28 1oyxA1 LEU 320 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 1oyxA1 LEU 320 HD23 0.31 0.02 -0.19 -0.04 0.89 0.98 1oyxA1 ARG 321 H 0.06 0.41 -0.08 -0.55 8.46 8.30 1oyxA1 ARG 321 HA 0.02 0.05 0.55 -0.75 4.34 4.21 1oyxA1 ARG 321 HB2 0.04 0.11 0.23 -0.04 1.90 2.24 1oyxA1 ARG 321 HB3 0.03 -0.00 -0.02 -0.04 1.80 1.76 1oyxA1 ARG 321 HG2 0.02 -0.01 0.04 -0.04 1.67 1.68 1oyxA1 ARG 321 HG3 0.03 -0.00 0.06 -0.04 1.67 1.71 1oyxA1 ARG 321 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 1oyxA1 ARG 321 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1oyxA1 SER 322 H 0.02 0.53 -0.12 -0.55 8.46 8.35 1oyxA1 SER 322 HA 0.01 0.02 0.45 -0.75 4.49 4.22 1oyxA1 SER 322 HB2 0.05 -0.06 0.09 -0.04 3.95 3.99 1oyxA1 SER 322 HB3 0.03 0.10 0.18 -0.04 3.93 4.19 1oyxA1 THR 323 H -0.11 0.36 -0.13 -0.55 8.28 7.86 1oyxA1 THR 323 HA -0.07 0.10 0.61 -0.75 4.39 4.27 1oyxA1 THR 323 HB -0.13 -0.02 0.09 -0.04 4.32 4.22 1oyxA1 THR 323 HG23 -0.53 0.01 0.02 -0.04 1.22 0.69 1oyxA1 ARG 324 H -0.02 0.22 -0.35 -0.55 8.46 7.76 1oyxA1 ARG 324 HA 0.00 0.07 0.34 -0.75 4.34 4.01 1oyxA1 ARG 324 HB2 -0.01 0.11 -0.07 -0.04 1.90 1.89 1oyxA1 ARG 324 HB3 0.00 -0.08 0.24 -0.04 1.80 1.92 1oyxA1 ARG 324 HG2 0.01 -0.01 0.08 -0.04 1.67 1.70 1oyxA1 ARG 324 HG3 -0.00 0.11 -0.08 -0.04 1.67 1.66 1oyxA1 ARG 324 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1oyxA1 ARG 324 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 1oyxA1 ALA 325 H -0.01 -0.00 -0.19 -0.55 8.40 7.65 1oyxA1 ALA 325 HA 0.02 0.12 0.55 -0.75 4.34 4.27 1oyxA1 ALA 325 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1oyxA1 GLN 326 H 0.04 0.21 0.09 -0.55 8.47 8.26 1oyxA1 GLN 326 HA 0.03 0.06 0.80 -0.75 4.36 4.50 1oyxA1 GLN 326 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 1oyxA1 GLN 326 HB3 0.03 0.02 0.01 -0.04 2.02 2.03 1oyxA1 GLN 326 HG2 0.01 0.28 -0.25 -0.04 2.40 2.40 1oyxA1 GLN 326 HG3 0.01 -0.08 0.02 -0.04 2.39 2.30 1oyxA1 GLN 326 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1oyxA1 GLN 326 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1oyxA1 ALA 327 H 0.01 0.05 0.06 -0.55 8.40 7.98 1oyxA1 ALA 327 HA 0.00 0.28 0.83 -0.75 4.34 4.70 1oyxA1 ALA 327 HB3 -0.20 -0.05 0.07 -0.04 1.41 1.19 1oyxA1 ALA 328 H 0.08 0.71 0.33 -0.55 8.40 8.97 1oyxA1 ALA 328 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1oyxA1 ALA 328 HB3 0.18 -0.01 0.08 -0.04 1.41 1.62 1oyxA1 PRO 329 HA -0.00 0.05 0.45 -0.51 4.44 4.43 1oyxA1 PRO 329 HB2 -0.43 -0.08 -0.02 -0.04 2.28 1.71 1oyxA1 PRO 329 HB3 0.07 -0.01 0.11 -0.04 2.02 2.15 1oyxA1 PRO 329 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 1oyxA1 PRO 329 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1oyxA1 PRO 329 HD2 -0.26 0.08 0.16 -0.04 3.68 3.63 1oyxA1 PRO 329 HD3 -0.07 0.21 0.24 -0.04 3.65 3.99 1oyxA1 LYS 330 H 0.05 0.13 0.18 -0.55 8.42 8.22 1oyxA1 LYS 330 HA 0.16 0.12 0.28 -0.75 4.32 4.12 1oyxA1 LYS 330 HB2 0.10 -0.05 0.11 -0.04 1.87 1.99 1oyxA1 LYS 330 HB3 0.07 0.06 0.02 -0.04 1.79 1.90 1oyxA1 LYS 330 HG2 -0.03 0.05 0.06 -0.04 1.46 1.49 1oyxA1 LYS 330 HG3 0.01 -0.03 0.11 -0.04 1.46 1.51 1oyxA1 LYS 330 HD2 0.06 0.04 0.00 -0.04 1.69 1.75 1oyxA1 LYS 330 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1oyxA1 LYS 330 HE2 0.10 0.01 0.00 -0.04 2.99 3.05 1oyxA1 LYS 330 HE3 0.07 0.00 0.00 -0.04 2.99 3.03 1oyxA1 HIS 331 H 0.04 0.03 -0.25 -0.55 8.41 7.69 1oyxA1 HIS 331 HA 0.05 0.11 0.17 -0.75 4.63 4.21 1oyxA1 HIS 331 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 1oyxA1 HIS 331 HB3 0.02 -0.05 0.05 -0.04 3.20 3.18 1oyxA1 HIS 331 HD2 -0.05 0.03 -0.20 -0.04 6.97 6.70 1oyxA1 HIS 331 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.65 1oyxA1 LEU 332 H -0.41 0.35 -0.57 -0.55 8.37 7.19 1oyxA1 LEU 332 HA -0.35 0.03 0.40 -0.75 4.35 3.68 1oyxA1 LEU 332 HB2 -1.09 0.15 -0.09 -0.04 1.64 0.57 1oyxA1 LEU 332 HB3 -1.35 -0.05 -0.03 -0.04 1.64 0.17 1oyxA1 LEU 332 HG -0.81 -0.06 -0.08 -0.04 1.64 0.65 1oyxA1 LEU 332 HD13 -0.98 -0.00 -0.14 -0.04 0.93 -0.23 1oyxA1 LEU 332 HD23 -0.49 -0.03 -0.09 -0.04 0.89 0.23 1oyxA1 PHE 333 H 0.14 0.45 -0.25 -0.55 8.34 8.13 1oyxA1 PHE 333 HA 0.02 0.18 0.61 -0.75 4.62 4.67 1oyxA1 PHE 333 HB2 -0.04 0.06 0.05 -0.04 3.15 3.17 1oyxA1 PHE 333 HB3 -0.05 0.06 -0.08 -0.04 3.06 2.95 1oyxA1 PHE 333 HD2 -0.09 0.15 -0.18 -0.04 7.28 7.12 1oyxA1 PHE 333 HE2 -0.05 0.06 -0.33 -0.04 7.38 7.02 1oyxA1 PHE 333 HZ 0.14 -0.02 -0.15 -0.04 7.32 7.25 1oyxA1 VAL 334 H 0.08 0.26 0.15 -0.55 8.24 8.18 1oyxA1 VAL 334 HA 0.08 0.08 0.42 -0.75 4.13 3.96 1oyxA1 VAL 334 HB 0.06 -0.07 0.05 -0.04 2.12 2.12 1oyxA1 VAL 334 HG13 0.07 0.02 0.05 -0.04 0.97 1.07 1oyxA1 VAL 334 HG23 0.03 0.06 -0.19 -0.04 0.95 0.81 1oyxA1 SER 335 H 0.11 0.20 -0.17 -0.55 8.46 8.06 1oyxA1 SER 335 HA 0.08 0.01 0.93 -0.75 4.49 4.76 1oyxA1 SER 335 HB2 0.03 -0.05 0.02 -0.04 3.95 3.92 1oyxA1 SER 335 HB3 0.03 0.19 0.20 -0.04 3.93 4.31 1oyxA1 GLN 336 H 0.05 0.03 0.13 -0.55 8.47 8.13 1oyxA1 GLN 336 HA -0.06 0.25 0.81 -0.75 4.36 4.61 1oyxA1 GLN 336 HB2 -0.09 0.11 -0.23 -0.04 2.15 1.90 1oyxA1 GLN 336 HB3 -0.50 -0.06 -0.01 -0.04 2.02 1.41 1oyxA1 GLN 336 HG2 -0.08 -0.00 0.13 -0.04 2.40 2.40 1oyxA1 GLN 336 HG3 -0.14 0.04 0.09 -0.04 2.39 2.34 1oyxA1 GLN 336 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.79 1oyxA1 GLN 336 HE22 -0.07 0.11 -0.07 -0.04 7.69 7.61 1oyxA1 SER 337 H 0.16 0.05 0.09 -0.55 8.46 8.22 1oyxA1 SER 337 HA 0.20 -0.07 0.40 -0.75 4.49 4.27 1oyxA1 SER 337 HB2 0.18 0.23 0.05 -0.04 3.95 4.36 1oyxA1 SER 337 HB3 0.14 0.06 0.25 -0.04 3.93 4.33 1oyxA1 HIS 338 H 0.18 -0.06 -0.22 -0.55 8.41 7.76 1oyxA1 HIS 338 HA 0.06 0.22 0.68 -0.75 4.63 4.84 1oyxA1 HIS 338 HB2 0.09 -0.04 -0.01 -0.04 3.26 3.26 1oyxA1 HIS 338 HB3 0.06 -0.00 0.09 -0.04 3.20 3.30 1oyxA1 HIS 338 HD2 0.07 0.14 -0.39 -0.04 6.97 6.74 1oyxA1 HIS 338 HE1 0.05 -0.06 -0.03 -0.04 7.75 7.67 1oyxA1 SER 339 H 0.16 -0.05 -0.14 -0.55 8.46 7.88 1oyxA1 SER 339 HA 0.10 0.21 0.82 -0.75 4.49 4.86 1oyxA1 SER 339 HB2 0.11 0.01 0.01 -0.04 3.95 4.04 1oyxA1 SER 339 HB3 0.12 -0.16 0.10 -0.04 3.93 3.95 1oyxA1 PRO 340 HA 0.08 0.10 0.57 -0.51 4.44 4.68 1oyxA1 PRO 340 HB2 0.07 0.02 0.07 -0.04 2.28 2.41 1oyxA1 PRO 340 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 1oyxA1 PRO 340 HG2 0.05 -0.02 0.09 -0.04 2.03 2.11 1oyxA1 PRO 340 HG3 0.05 0.03 0.06 -0.04 2.03 2.14 1oyxA1 PRO 340 HD2 0.07 0.05 0.22 -0.04 3.68 3.98 1oyxA1 PRO 340 HD3 0.07 0.22 0.16 -0.04 3.65 4.06 1oyxA1 PRO 341 HA 0.14 0.43 0.27 -0.51 4.44 4.76 1oyxA1 PRO 341 HB2 0.10 -0.06 -0.05 -0.04 2.28 2.24 1oyxA1 PRO 341 HB3 0.13 0.10 0.14 -0.04 2.02 2.35 1oyxA1 PRO 341 HG2 0.08 -0.03 0.07 -0.04 2.03 2.12 1oyxA1 PRO 341 HG3 0.11 0.05 0.10 -0.04 2.03 2.25 1oyxA1 PRO 341 HD2 0.08 0.02 0.15 -0.04 3.68 3.88 1oyxA1 PRO 341 HD3 0.09 0.16 0.26 -0.04 3.65 4.11 1oyxA1 PRO 342 HA 0.14 0.05 0.72 -0.51 4.44 4.84 1oyxA1 PRO 342 HB2 0.18 -0.00 -0.05 -0.04 2.28 2.37 1oyxA1 PRO 342 HB3 0.17 0.17 0.12 -0.04 2.02 2.43 1oyxA1 PRO 342 HG2 0.18 -0.02 0.01 -0.04 2.03 2.16 1oyxA1 PRO 342 HG3 0.38 0.04 -0.27 -0.04 2.03 2.13 1oyxA1 PRO 342 HD2 0.17 0.05 0.18 -0.04 3.68 4.04 1oyxA1 PRO 342 HD3 0.20 0.44 0.14 -0.04 3.65 4.39 1oyxA1 LEU 343 H 0.17 0.11 0.16 -0.55 8.37 8.27 1oyxA1 LEU 343 HA 0.18 -0.01 0.07 -0.75 4.35 3.84 1oyxA1 LEU 343 HB2 0.23 0.02 0.21 -0.04 1.64 2.05 1oyxA1 LEU 343 HB3 0.45 0.01 0.00 -0.04 1.64 2.07 1oyxA1 LEU 343 HG 0.17 0.01 -0.00 -0.04 1.64 1.78 1oyxA1 LEU 343 HD13 0.13 0.01 0.08 -0.04 0.93 1.11 1oyxA1 LEU 343 HD23 0.16 -0.01 -0.00 -0.04 0.89 1.00 1oyxA1 GLY 344 H 0.09 0.14 0.11 -0.55 8.43 8.21 1oyxA1 GLY 344 HA2 -0.18 -0.04 0.30 -0.51 4.01 3.57 1oyxA1 GLY 344 HA3 -0.73 0.08 0.37 -0.51 4.01 3.22 1oyxA1 PHE 345 H 0.03 0.47 -0.26 -0.55 8.34 8.03 1oyxA1 PHE 345 HA -0.40 0.14 0.89 -0.75 4.62 4.49 1oyxA1 PHE 345 HB2 -0.42 0.07 -0.01 -0.04 3.15 2.75 1oyxA1 PHE 345 HB3 -0.85 -0.04 -0.10 -0.04 3.06 2.03 1oyxA1 PHE 345 HD2 -0.67 0.03 -0.24 -0.04 7.28 6.36 1oyxA1 PHE 345 HE2 -0.47 0.10 -0.15 -0.04 7.38 6.81 1oyxA1 PHE 345 HZ -1.13 0.03 -0.19 -0.04 7.32 5.98 1oyxA1 GLN 346 H -0.16 0.26 0.05 -0.55 8.47 8.08 1oyxA1 GLN 346 HA 0.00 0.12 0.77 -0.75 4.36 4.50 1oyxA1 GLN 346 HB2 -0.07 -0.02 -0.03 -0.04 2.15 1.99 1oyxA1 GLN 346 HB3 -0.03 0.13 -0.06 -0.04 2.02 2.02 1oyxA1 GLN 346 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 1oyxA1 GLN 346 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 1oyxA1 GLN 346 HE21 0.03 -0.05 -0.07 -0.04 6.97 6.85 1oyxA1 GLN 346 HE22 0.01 0.00 -0.05 -0.04 7.69 7.62 1oyxA1 VAL 347 H 0.02 0.10 0.05 -0.55 8.24 7.85 1oyxA1 VAL 347 HA 0.01 0.05 0.31 -0.75 4.13 3.75 1oyxA1 VAL 347 HB 0.05 -0.05 -0.11 -0.04 2.12 1.97 1oyxA1 VAL 347 HG13 0.01 -0.00 0.01 -0.04 0.97 0.95 1oyxA1 VAL 347 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 1oyxA1 GLY 348 H 0.02 0.61 0.27 -0.55 8.43 8.78 1oyxA1 GLY 348 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1oyxA1 GLY 348 HA3 -0.00 0.16 0.64 -0.51 4.01 4.30 1oyxA1 LYS 350 HA 0.08 0.03 0.33 -0.75 4.32 4.01 1oyxA1 LYS 350 HB2 -0.08 -0.15 0.05 -0.04 1.87 1.64 1oyxA1 LYS 350 HB3 0.37 -0.01 0.13 -0.04 1.79 2.23 1oyxA1 LYS 350 HG2 0.07 0.20 0.76 -0.04 1.46 2.45 1oyxA1 LYS 350 HG3 0.22 -0.11 -0.01 -0.04 1.46 1.52 1oyxA1 LYS 350 HD2 0.51 -0.07 -0.02 -0.04 1.69 2.07 1oyxA1 LYS 350 HD3 0.18 -0.00 -0.07 -0.04 1.68 1.75 1oyxA1 LYS 350 HE2 0.01 0.10 0.03 -0.04 2.99 3.09 1oyxA1 LYS 350 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1oyxA1 LEU 351 H 0.18 0.64 0.29 -0.55 8.37 8.94 1oyxA1 LEU 351 HA -0.06 -0.04 0.57 -0.75 4.35 4.07 1oyxA1 LEU 351 HB2 0.24 0.13 0.12 -0.04 1.64 2.09 1oyxA1 LEU 351 HB3 0.18 0.08 -0.11 -0.04 1.64 1.76 1oyxA1 LEU 351 HG 0.09 -0.08 -0.37 -0.04 1.64 1.24 1oyxA1 LEU 351 HD13 0.08 0.01 -0.45 -0.04 0.93 0.53 1oyxA1 LEU 351 HD23 0.33 0.00 -0.21 -0.04 0.89 0.98 1oyxA1 GLU 352 H 0.10 0.84 0.27 -0.55 8.60 9.26 1oyxA1 GLU 352 HA 0.30 0.35 1.04 -0.75 4.29 5.22 1oyxA1 GLU 352 HB2 0.21 0.07 -0.01 -0.04 2.09 2.31 1oyxA1 GLU 352 HB3 0.29 -0.01 -0.10 -0.04 1.99 2.12 1oyxA1 GLU 352 HG2 0.59 0.08 -0.12 -0.04 2.34 2.85 1oyxA1 GLU 352 HG3 0.45 -0.08 -0.29 -0.04 2.34 2.38 1oyxA1 ALA 353 H 0.21 0.49 0.23 -0.55 8.40 8.78 1oyxA1 ALA 353 HA 0.12 0.31 1.05 -0.75 4.34 5.06 1oyxA1 ALA 353 HB3 -0.00 0.01 -0.25 -0.04 1.41 1.13 1oyxA1 VAL 354 H 0.22 0.59 0.26 -0.55 8.24 8.75 1oyxA1 VAL 354 HA 0.13 0.20 0.66 -0.75 4.13 4.37 1oyxA1 VAL 354 HB 0.07 0.15 0.05 -0.04 2.12 2.34 1oyxA1 VAL 354 HG13 0.15 0.06 0.04 -0.04 0.97 1.18 1oyxA1 VAL 354 HG23 0.01 -0.03 -0.15 -0.04 0.95 0.74 1oyxA1 ASP 355 H -0.06 0.37 0.13 -0.55 8.40 8.29 1oyxA1 ASP 355 HA -0.24 0.04 0.58 -0.75 4.63 4.26 1oyxA1 ASP 355 HB2 -0.59 -0.06 0.06 -0.04 2.71 2.09 1oyxA1 ASP 355 HB3 -0.28 0.15 0.15 -0.04 2.70 2.68 1oyxA1 ARG 356 H -0.01 0.22 0.06 -0.55 8.46 8.18 1oyxA1 ARG 356 HA -0.28 0.05 0.13 -0.75 4.34 3.48 1oyxA1 ARG 356 HB2 -0.29 0.08 0.10 -0.04 1.90 1.75 1oyxA1 ARG 356 HB3 -0.33 -0.05 0.09 -0.04 1.80 1.48 1oyxA1 ARG 356 HG2 -0.97 -0.07 -0.02 -0.04 1.67 0.57 1oyxA1 ARG 356 HG3 -0.71 0.15 -0.02 -0.04 1.67 1.05 1oyxA1 ARG 356 HD2 -1.54 -0.01 -0.01 -0.04 3.22 1.61 1oyxA1 ARG 356 HD3 -1.13 0.07 0.01 -0.04 3.22 2.12 1oyxA1 ASN 358 HA -0.09 -0.06 0.33 -0.75 4.76 4.19 1oyxA1 ASN 358 HB2 -0.23 -0.02 0.17 -0.04 2.88 2.76 1oyxA1 ASN 358 HB3 -0.12 -0.07 0.08 -0.04 2.79 2.64 1oyxA1 ASN 358 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.94 1oyxA1 ASN 358 HD22 -0.07 -0.02 0.03 -0.04 7.74 7.64 1oyxA1 PRO 359 HA -0.07 0.22 0.15 -0.51 4.44 4.22 1oyxA1 PRO 359 HB2 -0.06 -0.06 -0.09 -0.04 2.28 2.03 1oyxA1 PRO 359 HB3 -0.07 -0.01 0.04 -0.04 2.02 1.93 1oyxA1 PRO 359 HG2 -0.09 -0.07 0.05 -0.04 2.03 1.87 1oyxA1 PRO 359 HG3 -0.12 0.19 0.01 -0.04 2.03 2.07 1oyxA1 PRO 359 HD2 -0.07 -0.05 0.13 -0.04 3.68 3.65 1oyxA1 PRO 359 HD3 -0.09 0.28 0.36 -0.04 3.65 4.16 1oyxA1 SER 360 H -0.05 0.07 -0.51 -0.55 8.46 7.42 1oyxA1 SER 360 HA -0.00 0.10 0.65 -0.75 4.49 4.49 1oyxA1 SER 360 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 1oyxA1 SER 360 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.84 1oyxA1 LEU 361 H -0.05 0.43 -0.18 -0.55 8.37 8.02 1oyxA1 LEU 361 HA -0.02 0.13 0.92 -0.75 4.35 4.63 1oyxA1 LEU 361 HB2 -0.18 0.08 0.15 -0.04 1.64 1.65 1oyxA1 LEU 361 HB3 -0.13 -0.04 0.01 -0.04 1.64 1.44 1oyxA1 LEU 361 HG -0.10 -0.03 -0.19 -0.04 1.64 1.27 1oyxA1 LEU 361 HD13 -0.21 -0.01 -0.00 -0.04 0.93 0.67 1oyxA1 LEU 361 HD23 -0.06 0.04 -0.06 -0.04 0.89 0.78 1oyxA1 VAL 362 H 0.05 0.26 0.14 -0.55 8.24 8.15 1oyxA1 VAL 362 HA 0.13 0.24 0.54 -0.75 4.13 4.29 1oyxA1 VAL 362 HB 0.21 0.03 0.02 -0.04 2.12 2.34 1oyxA1 VAL 362 HG13 0.28 -0.02 -0.29 -0.04 0.97 0.91 1oyxA1 VAL 362 HG23 0.28 0.01 -0.20 -0.04 0.95 1.00 1oyxA1 CYS 363 H 0.21 0.53 0.18 -0.55 8.50 8.87 1oyxA1 CYS 363 HA 0.02 0.24 1.03 -0.75 4.58 5.13 1oyxA1 CYS 363 HB2 0.36 0.04 -0.10 -0.04 2.97 3.22 1oyxA1 CYS 363 HB3 0.07 0.05 0.01 -0.04 2.97 3.07 1oyxA1 VAL 364 H -0.09 0.44 0.23 -0.55 8.24 8.28 1oyxA1 VAL 364 HA 0.14 0.08 0.70 -0.75 4.13 4.30 1oyxA1 VAL 364 HB -0.32 -0.01 0.20 -0.04 2.12 1.95 1oyxA1 VAL 364 HG13 -0.18 -0.01 -0.06 -0.04 0.97 0.67 1oyxA1 VAL 364 HG23 -1.21 0.02 0.05 -0.04 0.95 -0.23 1oyxA1 ALA 365 H 0.31 0.56 0.43 -0.55 8.40 9.15 1oyxA1 ALA 365 HA -0.06 0.09 0.90 -0.75 4.34 4.52 1oyxA1 ALA 365 HB3 -0.26 -0.00 -0.24 -0.04 1.41 0.87 1oyxA1 SER 366 H -0.12 0.64 0.32 -0.55 8.46 8.75 1oyxA1 SER 366 HA 0.04 0.18 0.76 -0.75 4.49 4.72 1oyxA1 SER 366 HB2 0.00 -0.06 -0.09 -0.04 3.95 3.76 1oyxA1 SER 366 HB3 0.04 0.08 -0.06 -0.04 3.93 3.95 1oyxA1 VAL 367 H -0.00 0.24 0.10 -0.55 8.24 8.02 1oyxA1 VAL 367 HA 0.01 0.35 0.91 -0.75 4.13 4.64 1oyxA1 VAL 367 HB -0.03 0.08 0.11 -0.04 2.12 2.24 1oyxA1 VAL 367 HG13 0.03 -0.03 -0.29 -0.04 0.97 0.64 1oyxA1 VAL 367 HG23 -0.07 0.00 -0.12 -0.04 0.95 0.73 1oyxA1 THR 368 H -0.03 0.48 0.23 -0.55 8.28 8.41 1oyxA1 THR 368 HA 0.05 0.16 0.99 -0.75 4.39 4.83 1oyxA1 THR 368 HB 0.05 0.01 0.12 -0.04 4.32 4.45 1oyxA1 THR 368 HG23 0.20 0.00 -0.24 -0.04 1.22 1.14 1oyxA1 ASP 369 H 0.02 0.19 0.12 -0.55 8.40 8.18 1oyxA1 ASP 369 HA 0.21 0.16 0.66 -0.75 4.63 4.91 1oyxA1 ASP 369 HB2 0.09 0.07 -0.34 -0.04 2.71 2.49 1oyxA1 ASP 369 HB3 -0.20 -0.10 -0.04 -0.04 2.70 2.32 1oyxA1 VAL 370 H 0.31 0.32 0.14 -0.55 8.24 8.46 1oyxA1 VAL 370 HA 0.37 0.22 0.87 -0.75 4.13 4.84 1oyxA1 VAL 370 HB 0.17 -0.05 0.15 -0.04 2.12 2.34 1oyxA1 VAL 370 HG13 0.20 0.03 -0.04 -0.04 0.97 1.12 1oyxA1 VAL 370 HG23 0.14 -0.02 -0.18 -0.04 0.95 0.84 1oyxA1 VAL 371 H 0.45 0.70 0.14 -0.55 8.24 8.97 1oyxA1 VAL 371 HA 0.32 0.11 0.78 -0.75 4.13 4.58 1oyxA1 VAL 371 HB 0.21 -0.01 -0.01 -0.04 2.12 2.26 1oyxA1 VAL 371 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.93 1oyxA1 VAL 371 HG23 0.56 -0.00 -0.30 -0.04 0.95 1.17 1oyxA1 ASP 372 H 0.20 0.12 0.12 -0.55 8.40 8.30 1oyxA1 ASP 372 HA 0.15 0.23 0.27 -0.75 4.63 4.53 1oyxA1 ASP 372 HB2 0.11 0.06 0.19 -0.04 2.71 3.03 1oyxA1 ASP 372 HB3 0.11 0.06 0.19 -0.04 2.70 3.02 1oyxA1 SER 373 H 0.10 0.09 0.22 -0.55 8.46 8.33 1oyxA1 SER 373 HA 0.13 0.15 0.37 -0.75 4.49 4.38 1oyxA1 SER 373 HB2 0.07 -0.01 0.08 -0.04 3.95 4.05 1oyxA1 SER 373 HB3 0.08 -0.03 0.17 -0.04 3.93 4.11 1oyxA1 ARG 374 H 0.18 0.51 -0.25 -0.55 8.46 8.34 1oyxA1 ARG 374 HA 0.01 0.27 1.13 -0.75 4.34 5.00 1oyxA1 ARG 374 HB2 0.15 0.04 0.02 -0.04 1.90 2.08 1oyxA1 ARG 374 HB3 0.25 -0.00 0.07 -0.04 1.80 2.07 1oyxA1 ARG 374 HG2 -0.01 0.03 -0.24 -0.04 1.67 1.41 1oyxA1 ARG 374 HG3 0.04 -0.15 -0.26 -0.04 1.67 1.26 1oyxA1 ARG 374 HD2 0.00 -0.00 -0.13 -0.04 3.22 3.05 1oyxA1 ARG 374 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1oyxA1 PHE 375 H -0.33 0.60 0.41 -0.55 8.34 8.47 1oyxA1 PHE 375 HA 0.21 0.12 0.81 -0.75 4.62 5.01 1oyxA1 PHE 375 HB2 -0.05 0.00 0.11 -0.04 3.15 3.17 1oyxA1 PHE 375 HB3 0.03 0.06 -0.06 -0.04 3.06 3.05 1oyxA1 PHE 375 HD2 -0.19 0.02 -0.35 -0.04 7.28 6.72 1oyxA1 PHE 375 HE2 -0.60 -0.03 -0.27 -0.04 7.38 6.44 1oyxA1 PHE 375 HZ -1.07 0.06 -0.36 -0.04 7.32 5.91 1oyxA1 LEU 376 H -0.17 0.56 0.31 -0.55 8.37 8.52 1oyxA1 LEU 376 HA -0.90 0.19 0.84 -0.75 4.35 3.72 1oyxA1 LEU 376 HB2 -1.86 0.04 -0.08 -0.04 1.64 -0.29 1oyxA1 LEU 376 HB3 -0.48 -0.16 0.07 -0.04 1.64 1.03 1oyxA1 LEU 376 HG -0.41 -0.01 -0.45 -0.04 1.64 0.74 1oyxA1 LEU 376 HD13 -0.99 0.04 -0.34 -0.04 0.93 -0.40 1oyxA1 LEU 376 HD23 -0.26 0.01 -0.22 -0.04 0.89 0.38 1oyxA1 VAL 377 H -0.46 0.72 0.29 -0.55 8.24 8.24 1oyxA1 VAL 377 HA -0.18 0.19 0.78 -0.75 4.13 4.16 1oyxA1 VAL 377 HB -0.98 0.03 0.16 -0.04 2.12 1.29 1oyxA1 VAL 377 HG13 -0.60 -0.02 -0.28 -0.04 0.97 0.04 1oyxA1 VAL 377 HG23 -0.13 0.00 -0.13 -0.04 0.95 0.65 1oyxA1 HIS 378 H -0.13 0.75 0.30 -0.55 8.41 8.79 1oyxA1 HIS 378 HA -0.17 0.13 0.87 -0.75 4.63 4.70 1oyxA1 HIS 378 HB2 -0.08 -0.01 -0.14 -0.04 3.26 3.00 1oyxA1 HIS 378 HB3 -0.06 0.02 -0.03 -0.04 3.20 3.08 1oyxA1 HIS 378 HD2 0.18 -0.13 -0.07 -0.04 6.97 6.90 1oyxA1 HIS 378 HE1 0.09 -0.04 -0.09 -0.04 7.75 7.66 1oyxA1 PHE 379 H 0.41 0.17 0.00 -0.55 8.34 8.37 1oyxA1 PHE 379 HA -0.00 0.21 0.85 -0.75 4.62 4.92 1oyxA1 PHE 379 HB2 0.08 -0.06 0.05 -0.04 3.15 3.18 1oyxA1 PHE 379 HB3 0.04 0.07 -0.04 -0.04 3.06 3.08 1oyxA1 PHE 379 HD2 -0.02 -0.01 -0.22 -0.04 7.28 7.00 1oyxA1 PHE 379 HE2 0.01 0.24 -0.21 -0.04 7.38 7.38 1oyxA1 PHE 379 HZ 0.17 0.19 -0.39 -0.04 7.32 7.25 1oyxA1 ASP 380 H 0.07 0.37 0.15 -0.55 8.40 8.44 1oyxA1 ASP 380 HA -0.21 -0.01 0.24 -0.75 4.63 3.90 1oyxA1 ASP 380 HB2 0.03 0.03 0.06 -0.04 2.71 2.79 1oyxA1 ASP 380 HB3 0.07 0.01 -0.05 -0.04 2.70 2.69 1oyxA1 ASN 381 H 0.05 0.14 0.15 -0.55 8.53 8.32 1oyxA1 ASN 381 HA 0.01 0.01 0.32 -0.75 4.76 4.35 1oyxA1 ASN 381 HB2 -0.26 0.02 -0.10 -0.04 2.88 2.50 1oyxA1 ASN 381 HB3 -0.27 0.03 0.20 -0.04 2.79 2.70 1oyxA1 ASN 381 HD21 0.07 -0.07 -0.10 -0.04 7.03 6.89 1oyxA1 ASN 381 HD22 -0.07 0.60 -0.12 -0.04 7.74 8.11 1oyxA1 TRP 382 H 0.38 0.33 -0.25 -0.55 7.97 7.88 1oyxA1 TRP 382 HA 0.11 0.15 0.93 -0.75 4.62 5.05 1oyxA1 TRP 382 HB2 0.17 0.19 -0.11 -0.04 3.23 3.44 1oyxA1 TRP 382 HB3 0.22 0.01 0.11 -0.04 3.23 3.52 1oyxA1 TRP 382 HD1 0.07 -0.11 0.09 -0.04 7.22 7.23 1oyxA1 TRP 382 HE1 -0.08 -0.04 0.01 -0.04 10.20 10.06 1oyxA1 TRP 382 HE3 0.03 0.12 -0.27 -0.04 7.59 7.43 1oyxA1 TRP 382 HZ2 -0.12 -0.04 -0.02 -0.04 7.44 7.23 1oyxA1 TRP 382 HZ3 -0.10 0.04 -0.17 -0.04 7.13 6.87 1oyxA1 TRP 382 HH2 -0.13 0.09 -0.09 -0.04 7.19 7.02 1oyxA1 ASP 383 H 0.55 0.09 0.14 -0.55 8.40 8.63 1oyxA1 ASP 383 HA 0.21 0.13 0.65 -0.75 4.63 4.86 1oyxA1 ASP 383 HB2 0.31 0.06 0.16 -0.04 2.71 3.20 1oyxA1 ASP 383 HB3 0.20 -0.19 -0.02 -0.04 2.70 2.65 1oyxA1 ASP 384 H 0.11 0.17 0.15 -0.55 8.40 8.29 1oyxA1 ASP 384 HA 0.05 0.15 0.61 -0.75 4.63 4.68 1oyxA1 ASP 384 HB2 -0.04 0.03 0.07 -0.04 2.71 2.74 1oyxA1 ASP 384 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1oyxA1 THR 385 H 0.09 -0.04 -0.31 -0.55 8.28 7.48 1oyxA1 THR 385 HA -0.19 0.26 0.45 -0.75 4.39 4.15 1oyxA1 THR 385 HB -0.14 -0.10 0.02 -0.04 4.32 4.05 1oyxA1 THR 385 HG23 -0.59 0.03 -0.09 -0.04 1.22 0.53 1oyxA1 TYR 386 H 0.19 0.11 -0.44 -0.55 8.29 7.60 1oyxA1 TYR 386 HA -0.00 0.23 0.85 -0.75 4.56 4.89 1oyxA1 TYR 386 HB2 -0.06 -0.00 0.01 -0.04 3.06 2.97 1oyxA1 TYR 386 HB3 -0.27 -0.00 0.09 -0.04 2.98 2.76 1oyxA1 TYR 386 HD2 -0.14 0.01 -0.02 -0.04 7.15 6.96 1oyxA1 TYR 386 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.67 1oyxA1 ASP 387 H 0.14 0.32 -0.24 -0.55 8.40 8.08 1oyxA1 ASP 387 HA 0.09 0.11 0.54 -0.75 4.63 4.62 1oyxA1 ASP 387 HB2 -0.00 0.12 0.09 -0.04 2.71 2.88 1oyxA1 ASP 387 HB3 -0.14 -0.01 -0.00 -0.04 2.70 2.50 1oyxA1 TYR 388 H -0.39 0.42 0.31 -0.55 8.29 8.07 1oyxA1 TYR 388 HA 0.00 0.08 0.45 -0.75 4.56 4.34 1oyxA1 TYR 388 HB2 0.03 0.01 0.09 -0.04 3.06 3.16 1oyxA1 TYR 388 HB3 0.03 0.18 0.00 -0.04 2.98 3.16 1oyxA1 TYR 388 HD2 0.07 0.17 -0.27 -0.04 7.15 7.08 1oyxA1 TYR 388 HE2 0.21 -0.03 -0.04 -0.04 6.85 6.95 1oyxA1 TRP 389 H 0.36 0.15 0.15 -0.55 7.97 8.08 1oyxA1 TRP 389 HA -0.08 0.19 0.73 -0.75 4.62 4.72 1oyxA1 TRP 389 HB2 -0.02 -0.03 0.12 -0.04 3.23 3.26 1oyxA1 TRP 389 HB3 -0.06 0.02 -0.03 -0.04 3.23 3.12 1oyxA1 TRP 389 HD1 -0.01 -0.01 -0.01 -0.04 7.22 7.15 1oyxA1 TRP 389 HE1 -0.04 0.45 0.04 -0.04 10.20 10.60 1oyxA1 TRP 389 HE3 -0.03 0.03 -0.25 -0.04 7.59 7.30 1oyxA1 TRP 389 HZ2 0.13 0.09 -0.09 -0.04 7.44 7.53 1oyxA1 TRP 389 HZ3 0.14 0.01 -0.41 -0.04 7.13 6.83 1oyxA1 TRP 389 HH2 0.25 -0.02 -0.24 -0.04 7.19 7.13 1oyxA1 CYS 390 H -0.29 0.67 0.43 -0.55 8.50 8.76 1oyxA1 CYS 390 HA -0.06 0.05 0.24 -0.75 4.58 4.06 1oyxA1 CYS 390 HB2 -0.12 -0.17 0.29 -0.04 2.97 2.93 1oyxA1 CYS 390 HB3 0.09 0.16 0.13 -0.04 2.97 3.31 1oyxA1 ASP 391 H -0.21 0.10 0.22 -0.55 8.40 7.95 1oyxA1 ASP 391 HA -0.32 0.32 0.93 -0.75 4.63 4.81 1oyxA1 ASP 391 HB2 -0.03 0.10 0.24 -0.04 2.71 2.98 1oyxA1 ASP 391 HB3 -0.07 0.02 0.03 -0.04 2.70 2.65 1oyxA1 PRO 392 HA -0.16 0.11 0.43 -0.51 4.44 4.31 1oyxA1 PRO 392 HB2 0.14 0.04 0.09 -0.04 2.28 2.51 1oyxA1 PRO 392 HB3 0.25 0.17 0.13 -0.04 2.02 2.53 1oyxA1 PRO 392 HG2 0.09 -0.02 0.14 -0.04 2.03 2.20 1oyxA1 PRO 392 HG3 0.14 -0.02 0.11 -0.04 2.03 2.22 1oyxA1 PRO 392 HD2 0.03 0.09 0.32 -0.04 3.68 4.08 1oyxA1 PRO 392 HD3 0.12 0.23 0.22 -0.04 3.65 4.18 1oyxA1 SER 393 H 0.00 0.02 -0.29 -0.55 8.46 7.65 1oyxA1 SER 393 HA 0.04 0.39 0.65 -0.75 4.49 4.81 1oyxA1 SER 393 HB2 0.01 0.03 -0.10 -0.04 3.95 3.85 1oyxA1 SER 393 HB3 0.04 -0.03 -0.08 -0.04 3.93 3.82 1oyxA1 SER 394 H -0.05 0.41 -0.32 -0.55 8.46 7.95 1oyxA1 SER 394 HA -0.15 0.03 0.43 -0.75 4.49 4.03 1oyxA1 SER 394 HB2 -0.07 -0.14 0.20 -0.04 3.95 3.90 1oyxA1 SER 394 HB3 -0.04 0.15 0.15 -0.04 3.93 4.15 1oyxA1 PRO 395 HA -0.28 0.22 0.57 -0.51 4.44 4.43 1oyxA1 PRO 395 HB2 -0.56 -0.03 0.10 -0.04 2.28 1.75 1oyxA1 PRO 395 HB3 -0.93 0.09 0.14 -0.04 2.02 1.28 1oyxA1 PRO 395 HG2 -1.32 -0.01 0.00 -0.04 2.03 0.67 1oyxA1 PRO 395 HG3 -0.99 0.01 0.09 -0.04 2.03 1.09 1oyxA1 PRO 395 HD2 -0.50 0.01 0.24 -0.04 3.68 3.39 1oyxA1 PRO 395 HD3 -0.39 0.21 0.28 -0.04 3.65 3.70 1oyxA1 TYR 396 H -0.26 0.02 -0.38 -0.55 8.29 7.12 1oyxA1 TYR 396 HA -0.12 0.17 0.71 -0.75 4.56 4.57 1oyxA1 TYR 396 HB2 0.02 0.01 0.01 -0.04 3.06 3.05 1oyxA1 TYR 396 HB3 0.03 0.03 0.12 -0.04 2.98 3.11 1oyxA1 TYR 396 HD2 -0.09 0.05 -0.03 -0.04 7.15 7.04 1oyxA1 TYR 396 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.70 1oyxA1 ILE 397 H -0.22 0.32 -0.24 -0.55 8.25 7.57 1oyxA1 ILE 397 HA -0.11 0.26 1.12 -0.75 4.18 4.69 1oyxA1 ILE 397 HB 0.32 -0.00 -0.07 -0.04 1.89 2.10 1oyxA1 ILE 397 HG12 0.06 -0.09 -0.00 -0.04 1.49 1.42 1oyxA1 ILE 397 HG13 0.27 0.09 -0.09 -0.04 1.21 1.45 1oyxA1 ILE 397 HG23 0.16 -0.04 -0.24 -0.04 0.93 0.76 1oyxA1 ILE 397 HD13 0.22 -0.01 -0.11 -0.04 0.88 0.94 1oyxA1 HIS 398 H -0.09 0.68 0.36 -0.55 8.41 8.82 1oyxA1 HIS 398 HA -0.72 0.21 0.80 -0.75 4.63 4.16 1oyxA1 HIS 398 HB2 -0.50 -0.11 -0.09 -0.04 3.26 2.52 1oyxA1 HIS 398 HB3 -0.94 -0.02 -0.00 -0.04 3.20 2.19 1oyxA1 HIS 398 HD2 -0.82 -0.06 -0.30 -0.04 6.97 5.74 1oyxA1 HIS 398 HE1 -0.36 -0.01 -0.07 -0.04 7.75 7.27 1oyxA1 PRO 399 HA -0.41 0.12 0.42 -0.51 4.44 4.07 1oyxA1 PRO 399 HB2 -0.19 0.12 -0.01 -0.04 2.28 2.16 1oyxA1 PRO 399 HB3 -0.39 0.06 0.06 -0.04 2.02 1.72 1oyxA1 PRO 399 HG2 -0.06 -0.03 -0.02 -0.04 2.03 1.87 1oyxA1 PRO 399 HG3 -0.23 0.07 0.07 -0.04 2.03 1.90 1oyxA1 PRO 399 HD2 -0.36 0.09 0.19 -0.04 3.68 3.55 1oyxA1 PRO 399 HD3 -1.19 0.23 0.17 -0.04 3.65 2.83 1oyxA1 VAL 400 H -0.28 0.27 0.20 -0.55 8.24 7.88 1oyxA1 VAL 400 HA -0.54 -0.01 0.50 -0.75 4.13 3.33 1oyxA1 VAL 400 HB -0.49 0.06 0.16 -0.04 2.12 1.81 1oyxA1 VAL 400 HG13 -0.92 -0.03 -0.13 -0.04 0.97 -0.15 1oyxA1 VAL 400 HG23 -1.60 0.05 -0.06 -0.04 0.95 -0.70 1oyxA1 GLY 401 H 0.07 0.10 0.18 -0.55 8.43 8.23 1oyxA1 GLY 401 HA2 0.17 -0.06 0.32 -0.51 4.01 3.94 1oyxA1 GLY 401 HA3 0.02 0.20 0.57 -0.51 4.01 4.29 1oyxA1 TRP 402 H 0.26 0.43 -0.14 -0.55 7.97 7.98 1oyxA1 TRP 402 HA -0.05 0.11 0.37 -0.75 4.62 4.29 1oyxA1 TRP 402 HB2 -0.09 0.14 -0.03 -0.04 3.23 3.21 1oyxA1 TRP 402 HB3 -0.00 -0.02 -0.05 -0.04 3.23 3.12 1oyxA1 TRP 402 HD1 -0.14 -0.00 -0.02 -0.04 7.22 7.02 1oyxA1 TRP 402 HE1 -0.22 0.02 -0.03 -0.04 10.20 9.92 1oyxA1 TRP 402 HE3 -0.03 -0.06 -0.36 -0.04 7.59 7.10 1oyxA1 TRP 402 HZ2 -0.26 0.01 -0.05 -0.04 7.44 7.10 1oyxA1 TRP 402 HZ3 -0.03 0.01 -0.16 -0.04 7.13 6.91 1oyxA1 TRP 402 HH2 -0.10 0.01 -0.08 -0.04 7.19 6.98 1oyxA1 CYS 403 H 0.32 0.02 -0.15 -0.55 8.50 8.13 1oyxA1 CYS 403 HA -0.05 0.11 0.28 -0.75 4.58 4.17 1oyxA1 CYS 403 HB2 0.24 -0.16 0.02 -0.04 2.97 3.03 1oyxA1 CYS 403 HB3 0.10 0.25 -0.15 -0.04 2.97 3.13 1oyxA1 GLN 404 H 0.10 -0.02 -0.17 -0.55 8.47 7.83 1oyxA1 GLN 404 HA -0.01 0.13 0.29 -0.75 4.36 4.02 1oyxA1 GLN 404 HB2 0.07 0.01 0.05 -0.04 2.15 2.24 1oyxA1 GLN 404 HB3 0.03 0.03 -0.00 -0.04 2.02 2.04 1oyxA1 GLN 404 HG2 0.06 0.06 0.04 -0.04 2.40 2.52 1oyxA1 GLN 404 HG3 0.11 -0.05 0.03 -0.04 2.39 2.45 1oyxA1 GLN 404 HE21 0.12 -0.08 0.05 -0.04 6.97 7.02 1oyxA1 GLN 404 HE22 0.07 0.05 0.02 -0.04 7.69 7.79 1oyxA1 LYS 405 H -0.09 0.27 -0.39 -0.55 8.42 7.65 1oyxA1 LYS 405 HA -0.09 0.04 0.45 -0.75 4.32 3.96 1oyxA1 LYS 405 HB2 -0.07 0.12 0.11 -0.04 1.87 1.99 1oyxA1 LYS 405 HB3 -0.23 0.08 0.00 -0.04 1.79 1.61 1oyxA1 LYS 405 HG2 -0.11 0.01 -0.01 -0.04 1.46 1.30 1oyxA1 LYS 405 HG3 -0.06 -0.06 0.05 -0.04 1.46 1.36 1oyxA1 LYS 405 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 1oyxA1 LYS 405 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1oyxA1 LYS 405 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.99 1oyxA1 LYS 405 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.89 1oyxA1 GLN 406 H -0.40 0.28 -0.33 -0.55 8.47 7.47 1oyxA1 GLN 406 HA -0.36 0.09 0.69 -0.75 4.36 4.04 1oyxA1 GLN 406 HB2 -1.42 0.10 0.10 -0.04 2.15 0.88 1oyxA1 GLN 406 HB3 -0.94 -0.03 0.08 -0.04 2.02 1.08 1oyxA1 GLN 406 HG2 -1.13 -0.01 -0.01 -0.04 2.40 1.22 1oyxA1 GLN 406 HG3 -0.45 -0.05 0.02 -0.04 2.39 1.86 1oyxA1 GLN 406 HE21 -0.19 -0.04 -0.01 -0.04 6.97 6.69 1oyxA1 GLN 406 HE22 -0.69 0.03 -0.03 -0.04 7.69 6.96 1oyxA1 GLY 407 H -0.21 0.39 -0.09 -0.55 8.43 7.98 1oyxA1 GLY 407 HA2 -0.09 -0.02 0.27 -0.51 4.01 3.67 1oyxA1 GLY 407 HA3 -0.11 0.10 0.72 -0.51 4.01 4.22 1oyxA1 LYS 408 H -0.18 0.08 -0.11 -0.55 8.42 7.65 1oyxA1 LYS 408 HA -0.03 0.09 0.36 -0.75 4.32 3.99 1oyxA1 LYS 408 HB2 -0.05 -0.04 0.03 -0.04 1.87 1.77 1oyxA1 LYS 408 HB3 0.05 0.02 -0.06 -0.04 1.79 1.76 1oyxA1 LYS 408 HG2 0.06 -0.00 -0.02 -0.04 1.46 1.46 1oyxA1 LYS 408 HG3 0.02 0.06 0.08 -0.04 1.46 1.58 1oyxA1 LYS 408 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 1oyxA1 LYS 408 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 1oyxA1 LYS 408 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1oyxA1 LYS 408 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1oyxA1 PRO 409 HA 0.02 0.05 0.57 -0.51 4.44 4.57 1oyxA1 PRO 409 HB2 -0.00 0.06 -0.06 -0.04 2.28 2.23 1oyxA1 PRO 409 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1oyxA1 PRO 409 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1oyxA1 PRO 409 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 1oyxA1 PRO 409 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1oyxA1 PRO 409 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 1oyxA1 LEU 410 H 0.01 0.13 0.13 -0.55 8.37 8.10 1oyxA1 LEU 410 HA 0.04 0.27 0.77 -0.75 4.35 4.67 1oyxA1 LEU 410 HB2 0.06 -0.10 0.04 -0.04 1.64 1.60 1oyxA1 LEU 410 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.48 1oyxA1 LEU 410 HG 0.16 -0.00 -0.14 -0.04 1.64 1.61 1oyxA1 LEU 410 HD13 0.16 -0.05 -0.07 -0.04 0.93 0.93 1oyxA1 LEU 410 HD23 -0.17 0.05 -0.22 -0.04 0.89 0.51 1oyxA1 THR 411 H -0.03 0.62 0.32 -0.55 8.28 8.65 1oyxA1 THR 411 HA -0.07 0.09 0.68 -0.75 4.39 4.33 1oyxA1 THR 411 HB -0.04 -0.06 0.11 -0.04 4.32 4.28 1oyxA1 THR 411 HG23 0.07 0.04 -0.06 -0.04 1.22 1.24 1oyxA1 PRO 412 HA -0.87 0.04 0.63 -0.51 4.44 3.73 1oyxA1 PRO 412 HB2 -0.57 0.06 -0.00 -0.04 2.28 1.73 1oyxA1 PRO 412 HB3 -0.83 -0.01 0.06 -0.04 2.02 1.21 1oyxA1 PRO 412 HG2 -0.13 0.01 -0.04 -0.04 2.03 1.83 1oyxA1 PRO 412 HG3 -0.12 0.14 0.06 -0.04 2.03 2.07 1oyxA1 PRO 412 HD2 -0.07 0.00 0.21 -0.04 3.68 3.78 1oyxA1 PRO 412 HD3 -0.14 0.32 0.30 -0.04 3.65 4.09 1oyxA1 PRO 413 HA -0.12 0.13 0.34 -0.51 4.44 4.28 1oyxA1 PRO 413 HB2 -0.15 0.03 -0.14 -0.04 2.28 1.97 1oyxA1 PRO 413 HB3 -0.13 0.03 -0.16 -0.04 2.02 1.72 1oyxA1 PRO 413 HG2 -0.70 0.03 0.01 -0.04 2.03 1.33 1oyxA1 PRO 413 HG3 -0.35 0.02 0.03 -0.04 2.03 1.68 1oyxA1 PRO 413 HD2 -1.14 0.09 0.13 -0.04 3.68 2.73 1oyxA1 PRO 413 HD3 -1.03 0.07 0.21 -0.04 3.65 2.86 1oyxA1 GLN 414 H -1.19 0.24 0.12 -0.55 8.47 7.09 1oyxA1 GLN 414 HA -0.54 -0.01 0.46 -0.75 4.36 3.52 1oyxA1 GLN 414 HB2 -2.62 -0.01 0.10 -0.04 2.15 -0.42 1oyxA1 GLN 414 HB3 -1.13 0.22 0.11 -0.04 2.02 1.18 1oyxA1 GLN 414 HG2 -0.56 0.02 0.03 -0.04 2.40 1.85 1oyxA1 GLN 414 HG3 -0.37 -0.02 -0.06 -0.04 2.39 1.90 1oyxA1 GLN 414 HE21 0.12 -0.02 0.02 -0.04 6.97 7.05 1oyxA1 GLN 414 HE22 -0.04 0.00 0.03 -0.04 7.69 7.64 1oyxA1 ASP 415 H -0.19 0.09 0.17 -0.55 8.40 7.92 1oyxA1 ASP 415 HA -0.09 -0.03 0.31 -0.75 4.63 4.06 1oyxA1 ASP 415 HB2 -0.12 0.20 -0.10 -0.04 2.71 2.64 1oyxA1 ASP 415 HB3 -0.08 -0.05 0.16 -0.04 2.70 2.69 1oyxA1 TYR 416 H -0.00 0.21 -0.35 -0.55 8.29 7.59 1oyxA1 TYR 416 HA -0.06 0.14 0.55 -0.75 4.56 4.43 1oyxA1 TYR 416 HB2 -0.15 0.09 -0.15 -0.04 3.06 2.81 1oyxA1 TYR 416 HB3 -0.11 -0.07 -0.13 -0.04 2.98 2.63 1oyxA1 TYR 416 HD2 0.02 -0.03 -0.26 -0.04 7.15 6.84 1oyxA1 TYR 416 HE2 0.17 -0.00 -0.02 -0.04 6.85 6.96 1oyxA1 PRO 417 HA -0.14 -0.03 0.52 -0.51 4.44 4.28 1oyxA1 PRO 417 HB2 -0.21 0.00 -0.00 -0.04 2.28 2.03 1oyxA1 PRO 417 HB3 -0.18 0.00 0.09 -0.04 2.02 1.89 1oyxA1 PRO 417 HG2 -0.77 0.03 0.12 -0.04 2.03 1.37 1oyxA1 PRO 417 HG3 -0.33 0.02 0.09 -0.04 2.03 1.77 1oyxA1 PRO 417 HD2 -1.15 0.09 0.18 -0.04 3.68 2.76 1oyxA1 PRO 417 HD3 -0.29 0.19 0.19 -0.04 3.65 3.70 1oyxA1 ASP 418 H -0.05 0.08 0.17 -0.55 8.40 8.06 1oyxA1 ASP 418 HA 0.00 -0.04 0.34 -0.75 4.63 4.19 1oyxA1 ASP 418 HB2 -0.01 0.28 0.04 -0.04 2.71 2.98 1oyxA1 ASP 418 HB3 0.03 -0.09 0.15 -0.04 2.70 2.74 1oyxA1 PRO 419 HA 0.15 0.14 0.07 -0.51 4.44 4.29 1oyxA1 PRO 419 HB2 0.01 0.05 -0.02 -0.04 2.28 2.27 1oyxA1 PRO 419 HB3 0.02 0.10 0.05 -0.04 2.02 2.15 1oyxA1 PRO 419 HG2 0.01 -0.08 0.11 -0.04 2.03 2.03 1oyxA1 PRO 419 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1oyxA1 PRO 419 HD2 0.01 0.00 0.19 -0.04 3.68 3.85 1oyxA1 PRO 419 HD3 0.01 0.28 0.18 -0.04 3.65 4.08 1oyxA1 ASP 420 H 0.03 0.07 -0.08 -0.55 8.40 7.87 1oyxA1 ASP 420 HA 0.02 0.12 0.43 -0.75 4.63 4.45 1oyxA1 ASP 420 HB2 0.02 -0.05 0.05 -0.04 2.71 2.68 1oyxA1 ASP 420 HB3 0.02 0.01 0.01 -0.04 2.70 2.71 1oyxA1 ASN 421 H 0.07 0.17 -0.61 -0.55 8.53 7.61 1oyxA1 ASN 421 HA 0.04 0.10 0.72 -0.75 4.76 4.87 1oyxA1 ASN 421 HB2 0.03 -0.11 -0.00 -0.04 2.88 2.76 1oyxA1 ASN 421 HB3 0.05 0.12 0.18 -0.04 2.79 3.09 1oyxA1 ASN 421 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 1oyxA1 ASN 421 HD22 0.02 0.03 0.07 -0.04 7.74 7.81 1oyxA1 PHE 422 H 0.13 0.28 -0.28 -0.55 8.34 7.91 1oyxA1 PHE 422 HA -0.01 0.16 0.82 -0.75 4.62 4.83 1oyxA1 PHE 422 HB2 -0.18 0.20 0.02 -0.04 3.15 3.14 1oyxA1 PHE 422 HB3 -0.18 -0.01 0.10 -0.04 3.06 2.92 1oyxA1 PHE 422 HD2 -0.66 0.02 -0.13 -0.04 7.28 6.47 1oyxA1 PHE 422 HE2 -1.77 -0.03 -0.07 -0.04 7.38 5.46 1oyxA1 PHE 422 HZ -1.37 0.00 -0.05 -0.04 7.32 5.86 1oyxA1 CYS 423 H -0.58 0.28 0.14 -0.55 8.50 7.79 1oyxA1 CYS 423 HA -0.18 0.16 0.93 -0.75 4.58 4.74 1oyxA1 CYS 423 HB2 -0.08 0.11 -0.09 -0.04 2.97 2.87 1oyxA1 CYS 423 HB3 -0.14 0.06 0.12 -0.04 2.97 2.96 1oyxA1 TRP 424 H 0.06 0.22 0.14 -0.55 7.97 7.84 1oyxA1 TRP 424 HA -0.10 0.14 0.31 -0.75 4.62 4.21 1oyxA1 TRP 424 HB2 0.04 -0.01 0.19 -0.04 3.23 3.41 1oyxA1 TRP 424 HB3 0.05 0.06 0.02 -0.04 3.23 3.32 1oyxA1 TRP 424 HD1 0.14 -0.02 0.06 -0.04 7.22 7.36 1oyxA1 TRP 424 HE1 0.15 -0.02 0.01 -0.04 10.20 10.30 1oyxA1 TRP 424 HE3 0.26 -0.10 0.03 -0.04 7.59 7.73 1oyxA1 TRP 424 HZ2 0.11 0.14 -0.11 -0.04 7.44 7.53 1oyxA1 TRP 424 HZ3 0.35 0.08 -0.03 -0.04 7.13 7.48 1oyxA1 TRP 424 HH2 0.15 0.13 0.12 -0.04 7.19 7.55 1oyxA1 GLU 425 H 0.18 0.12 0.02 -0.55 8.60 8.37 1oyxA1 GLU 425 HA 0.12 0.11 0.29 -0.75 4.29 4.05 1oyxA1 GLU 425 HB2 0.07 -0.00 0.12 -0.04 2.09 2.24 1oyxA1 GLU 425 HB3 0.05 0.01 0.01 -0.04 1.99 2.02 1oyxA1 GLU 425 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1oyxA1 GLU 425 HG3 0.04 0.03 0.10 -0.04 2.34 2.46 1oyxA1 LYS 426 H 0.02 0.09 -0.45 -0.55 8.42 7.53 1oyxA1 LYS 426 HA 0.04 0.12 0.78 -0.75 4.32 4.51 1oyxA1 LYS 426 HB2 -0.02 0.09 0.02 -0.04 1.87 1.92 1oyxA1 LYS 426 HB3 0.03 0.03 0.06 -0.04 1.79 1.87 1oyxA1 LYS 426 HG2 0.01 -0.12 -0.07 -0.04 1.46 1.23 1oyxA1 LYS 426 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 1oyxA1 LYS 426 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1oyxA1 LYS 426 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1oyxA1 LYS 426 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 1oyxA1 LYS 426 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1oyxA1 TYR 427 H 0.09 0.39 0.01 -0.55 8.29 8.23 1oyxA1 TYR 427 HA 0.05 0.08 0.66 -0.75 4.56 4.60 1oyxA1 TYR 427 HB2 -0.44 0.03 0.13 -0.04 3.06 2.75 1oyxA1 TYR 427 HB3 0.08 0.06 0.21 -0.04 2.98 3.29 1oyxA1 TYR 427 HD2 0.23 -0.01 0.00 -0.04 7.15 7.34 1oyxA1 TYR 427 HE2 0.14 0.02 -0.04 -0.04 6.85 6.93 1oyxA1 LEU 428 H 0.24 0.53 0.01 -0.55 8.37 8.61 1oyxA1 LEU 428 HA 0.01 0.07 0.38 -0.75 4.35 4.05 1oyxA1 LEU 428 HB2 0.10 0.01 0.10 -0.04 1.64 1.81 1oyxA1 LEU 428 HB3 0.04 0.21 -0.03 -0.04 1.64 1.82 1oyxA1 LEU 428 HG 0.45 0.03 -0.03 -0.04 1.64 2.05 1oyxA1 LEU 428 HD13 -0.04 -0.05 -0.08 -0.04 0.93 0.72 1oyxA1 LEU 428 HD23 0.06 0.01 -0.27 -0.04 0.89 0.65 1oyxA1 GLU 429 H 0.04 0.25 -0.19 -0.55 8.60 8.16 1oyxA1 GLU 429 HA 0.00 0.07 0.48 -0.75 4.29 4.09 1oyxA1 GLU 429 HB2 0.02 0.12 0.21 -0.04 2.09 2.40 1oyxA1 GLU 429 HB3 0.02 0.02 0.13 -0.04 1.99 2.13 1oyxA1 GLU 429 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 1oyxA1 GLU 429 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1oyxA1 GLU 430 H 0.02 0.35 -0.28 -0.55 8.60 8.13 1oyxA1 GLU 430 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 1oyxA1 GLU 430 HB2 0.05 -0.05 0.18 -0.04 2.09 2.23 1oyxA1 GLU 430 HB3 0.05 0.14 0.27 -0.04 1.99 2.41 1oyxA1 GLU 430 HG2 0.14 -0.02 0.01 -0.04 2.34 2.43 1oyxA1 GLU 430 HG3 0.02 0.02 -0.24 -0.04 2.34 2.10 1oyxA1 THR 431 H -0.12 0.34 -0.32 -0.55 8.28 7.63 1oyxA1 THR 431 HA -0.07 0.11 0.58 -0.75 4.39 4.26 1oyxA1 THR 431 HB -0.14 -0.03 0.13 -0.04 4.32 4.24 1oyxA1 THR 431 HG23 -0.46 0.01 -0.02 -0.04 1.22 0.70 1oyxA1 GLY 432 H -0.04 0.26 -0.51 -0.55 8.43 7.60 1oyxA1 GLY 432 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.80 1oyxA1 GLY 432 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.78 1oyxA1 ALA 433 H -0.04 0.46 -0.07 -0.55 8.40 8.21 1oyxA1 ALA 433 HA -0.02 0.14 0.89 -0.75 4.34 4.59 1oyxA1 ALA 433 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 1oyxA1 SER 434 H -0.04 0.22 0.07 -0.55 8.46 8.16 1oyxA1 SER 434 HA -0.04 0.07 0.83 -0.75 4.49 4.59 1oyxA1 SER 434 HB2 -0.06 -0.02 0.07 -0.04 3.95 3.90 1oyxA1 SER 434 HB3 -0.03 -0.04 -0.03 -0.04 3.93 3.79 1oyxA1 ALA 435 H -0.11 -0.01 0.09 -0.55 8.40 7.83 1oyxA1 ALA 435 HA -0.20 0.26 0.70 -0.75 4.34 4.35 1oyxA1 ALA 435 HB3 -0.27 -0.06 0.09 -0.04 1.41 1.14 1oyxA1 VAL 436 H -0.18 0.68 0.36 -0.55 8.24 8.55 1oyxA1 VAL 436 HA -0.40 0.11 0.61 -0.75 4.13 3.70 1oyxA1 VAL 436 HB -0.13 -0.11 0.13 -0.04 2.12 1.97 1oyxA1 VAL 436 HG13 -1.44 0.06 -0.12 -0.04 0.97 -0.57 1oyxA1 VAL 436 HG23 -0.31 0.04 0.05 -0.04 0.95 0.69 1oyxA1 PRO 437 HA -0.21 0.04 0.52 -0.51 4.44 4.28 1oyxA1 PRO 437 HB2 -1.04 -0.12 0.02 -0.04 2.28 1.09 1oyxA1 PRO 437 HB3 -0.19 0.04 0.13 -0.04 2.02 1.96 1oyxA1 PRO 437 HG2 -1.53 -0.02 0.12 -0.04 2.03 0.56 1oyxA1 PRO 437 HG3 -0.43 0.02 0.12 -0.04 2.03 1.70 1oyxA1 PRO 437 HD2 -0.70 0.32 0.34 -0.04 3.68 3.61 1oyxA1 PRO 437 HD3 -0.35 0.21 0.29 -0.04 3.65 3.76 1oyxA1 THR 438 H -0.08 0.12 0.19 -0.55 8.28 7.96 1oyxA1 THR 438 HA 0.11 0.12 0.24 -0.75 4.39 4.11 1oyxA1 THR 438 HB 0.06 0.07 0.07 -0.04 4.32 4.47 1oyxA1 THR 438 HG23 -0.03 0.00 0.09 -0.04 1.22 1.24 1oyxA1 TRP 439 H 0.04 0.00 -0.22 -0.55 7.97 7.24 1oyxA1 TRP 439 HA 0.07 0.11 0.44 -0.75 4.62 4.49 1oyxA1 TRP 439 HB2 0.02 0.03 0.04 -0.04 3.23 3.27 1oyxA1 TRP 439 HB3 0.02 -0.05 0.05 -0.04 3.23 3.21 1oyxA1 TRP 439 HD1 -0.01 -0.05 -0.01 -0.04 7.22 7.11 1oyxA1 TRP 439 HE1 -0.03 -0.00 -0.01 -0.04 10.20 10.11 1oyxA1 TRP 439 HE3 0.00 0.04 -0.46 -0.04 7.59 7.13 1oyxA1 TRP 439 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 1oyxA1 TRP 439 HZ3 -0.01 -0.01 -0.20 -0.04 7.13 6.87 1oyxA1 TRP 439 HH2 -0.03 -0.06 -0.11 -0.04 7.19 6.95 1oyxA1 ALA 440 H -0.66 0.45 -0.44 -0.55 8.40 7.20 1oyxA1 ALA 440 HA -0.21 0.04 0.51 -0.75 4.34 3.93 1oyxA1 ALA 440 HB3 -1.14 0.01 0.03 -0.04 1.41 0.27 1oyxA1 PHE 441 H 0.21 0.25 -0.24 -0.55 8.34 8.01 1oyxA1 PHE 441 HA 0.18 0.14 0.55 -0.75 4.62 4.74 1oyxA1 PHE 441 HB2 0.02 0.01 0.18 -0.04 3.15 3.32 1oyxA1 PHE 441 HB3 0.04 0.10 -0.01 -0.04 3.06 3.15 1oyxA1 PHE 441 HD2 -0.06 0.12 -0.10 -0.04 7.28 7.19 1oyxA1 PHE 441 HE2 -0.11 0.02 -0.33 -0.04 7.38 6.92 1oyxA1 PHE 441 HZ -0.12 -0.01 -0.21 -0.04 7.32 6.94 1oyxA1 LYS 442 H 0.16 0.40 0.12 -0.55 8.42 8.55 1oyxA1 LYS 442 HA 0.14 0.08 0.55 -0.75 4.32 4.34 1oyxA1 LYS 442 HB2 0.09 -0.09 -0.20 -0.04 1.87 1.63 1oyxA1 LYS 442 HB3 0.10 -0.01 -0.02 -0.04 1.79 1.81 1oyxA1 LYS 442 HG2 0.15 0.25 -0.10 -0.04 1.46 1.72 1oyxA1 LYS 442 HG3 0.12 -0.10 -0.04 -0.04 1.46 1.40 1oyxA1 LYS 442 HD2 0.12 -0.08 -0.02 -0.04 1.69 1.67 1oyxA1 LYS 442 HD3 0.16 0.06 -0.19 -0.04 1.68 1.67 1oyxA1 LYS 442 HE2 0.22 0.14 -0.04 -0.04 2.99 3.27 1oyxA1 LYS 442 HE3 0.17 -0.12 -0.01 -0.04 2.99 3.00 1oyxA1 VAL 443 H 0.10 0.07 0.12 -0.55 8.24 7.98 1oyxA1 VAL 443 HA 0.08 0.15 0.62 -0.75 4.13 4.22 1oyxA1 VAL 443 HB 0.07 -0.06 0.09 -0.04 2.12 2.18 1oyxA1 VAL 443 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.77 1oyxA1 VAL 443 HG23 0.09 -0.00 0.03 -0.04 0.95 1.02 1oyxA1 ARG 444 H 0.02 0.29 0.17 -0.55 8.46 8.38 1oyxA1 ARG 444 HA 0.04 0.13 0.85 -0.75 4.34 4.61 1oyxA1 ARG 444 HB2 -0.01 -0.09 0.10 -0.04 1.90 1.85 1oyxA1 ARG 444 HB3 -0.09 0.14 0.22 -0.04 1.80 2.03 1oyxA1 ARG 444 HG2 0.08 0.17 -0.30 -0.04 1.67 1.58 1oyxA1 ARG 444 HG3 0.04 -0.05 0.01 -0.04 1.67 1.62 1oyxA1 ARG 444 HD2 -0.28 -0.03 0.03 -0.04 3.22 2.90 1oyxA1 ARG 444 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.08 1oyxA1 PRO 445 HA 0.08 0.06 0.53 -0.51 4.44 4.60 1oyxA1 PRO 445 HB2 0.03 0.19 -0.05 -0.04 2.28 2.42 1oyxA1 PRO 445 HB3 0.04 -0.05 0.07 -0.04 2.02 2.03 1oyxA1 PRO 445 HG2 0.05 0.03 0.02 -0.04 2.03 2.08 1oyxA1 PRO 445 HG3 0.04 -0.02 0.04 -0.04 2.03 2.05 1oyxA1 PRO 445 HD2 0.05 0.05 0.18 -0.04 3.68 3.92 1oyxA1 PRO 445 HD3 0.05 0.20 0.08 -0.04 3.65 3.94 1oyxA1 PRO 446 HA -0.15 0.09 0.52 -0.51 4.44 4.39 1oyxA1 PRO 446 HB2 -0.24 0.18 0.15 -0.04 2.28 2.33 1oyxA1 PRO 446 HB3 -0.28 -0.13 0.23 -0.04 2.02 1.80 1oyxA1 PRO 446 HG2 -0.07 0.02 0.09 -0.04 2.03 2.03 1oyxA1 PRO 446 HG3 -0.08 -0.03 0.12 -0.04 2.03 1.99 1oyxA1 PRO 446 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 1oyxA1 PRO 446 HD3 0.01 0.12 0.21 -0.04 3.65 3.94 1oyxA1 HIS 447 H -0.01 0.33 0.37 -0.55 8.41 8.55 1oyxA1 HIS 447 HA 0.03 0.10 0.62 -0.75 4.63 4.63 1oyxA1 HIS 447 HB2 0.22 -0.06 0.14 -0.04 3.26 3.52 1oyxA1 HIS 447 HB3 0.14 0.00 0.17 -0.04 3.20 3.46 1oyxA1 HIS 447 HD2 0.08 -0.18 -0.15 -0.04 6.97 6.68 1oyxA1 HIS 447 HE1 0.12 0.03 -0.03 -0.04 7.75 7.82 1oyxA1 SER 448 H 0.03 0.14 0.11 -0.55 8.46 8.19 1oyxA1 SER 448 HA -0.02 0.23 0.71 -0.75 4.49 4.66 1oyxA1 SER 448 HB2 -0.12 -0.01 0.05 -0.04 3.95 3.83 1oyxA1 SER 448 HB3 -0.07 -0.04 0.12 -0.04 3.93 3.90 1oyxA1 PHE 449 H 0.70 0.06 -0.14 -0.55 8.34 8.41 1oyxA1 PHE 449 HA -0.01 0.06 0.61 -0.75 4.62 4.52 1oyxA1 PHE 449 HB2 -0.13 -0.01 0.01 -0.04 3.15 2.98 1oyxA1 PHE 449 HB3 -0.08 0.02 -0.08 -0.04 3.06 2.88 1oyxA1 PHE 449 HD2 -0.27 -0.02 -0.00 -0.04 7.28 6.94 1oyxA1 PHE 449 HE2 -0.48 0.05 -0.05 -0.04 7.38 6.86 1oyxA1 PHE 449 HZ -1.65 0.02 -0.21 -0.04 7.32 5.44 1oyxA1 LEU 450 H 0.11 0.17 0.15 -0.55 8.37 8.25 1oyxA1 LEU 450 HA 0.09 0.15 0.87 -0.75 4.35 4.71 1oyxA1 LEU 450 HB2 0.04 0.02 0.02 -0.04 1.64 1.67 1oyxA1 LEU 450 HB3 0.04 -0.00 0.04 -0.04 1.64 1.68 1oyxA1 LEU 450 HG 0.01 0.10 -0.14 -0.04 1.64 1.58 1oyxA1 LEU 450 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1oyxA1 LEU 450 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 1oyxA1 VAL 451 H 0.05 0.09 0.04 -0.55 8.24 7.86 1oyxA1 VAL 451 HA 0.01 0.04 0.29 -0.75 4.13 3.72 1oyxA1 VAL 451 HB 0.02 -0.03 0.07 -0.04 2.12 2.13 1oyxA1 VAL 451 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.86 1oyxA1 VAL 451 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.72 1oyxA1 ASN 452 H 0.01 0.67 0.28 -0.55 8.53 8.95 1oyxA1 ASN 452 HA 0.04 0.02 0.30 -0.75 4.76 4.36 1oyxA1 ASN 452 HB2 0.03 0.17 0.30 -0.04 2.88 3.34 1oyxA1 ASN 452 HB3 0.04 -0.01 0.16 -0.04 2.79 2.94 1oyxA1 ASN 452 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 1oyxA1 ASN 452 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 1oyxA1 LYS 454 HA 0.24 -0.03 0.40 -0.75 4.32 4.18 1oyxA1 LYS 454 HB2 0.34 -0.09 0.15 -0.04 1.87 2.23 1oyxA1 LYS 454 HB3 0.68 -0.02 0.14 -0.04 1.79 2.55 1oyxA1 LYS 454 HG2 0.29 -0.08 -0.12 -0.04 1.46 1.51 1oyxA1 LYS 454 HG3 0.23 0.20 0.39 -0.04 1.46 2.25 1oyxA1 LYS 454 HD2 0.54 -0.07 -0.06 -0.04 1.69 2.06 1oyxA1 LYS 454 HD3 0.67 -0.03 -0.03 -0.04 1.68 2.25 1oyxA1 LYS 454 HE2 0.11 0.05 -0.01 -0.04 2.99 3.10 1oyxA1 LYS 454 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.94 1oyxA1 LEU 455 H 0.35 0.70 0.32 -0.55 8.37 9.19 1oyxA1 LEU 455 HA 0.06 -0.07 0.70 -0.75 4.35 4.29 1oyxA1 LEU 455 HB2 0.28 0.19 0.17 -0.04 1.64 2.24 1oyxA1 LEU 455 HB3 0.29 0.07 -0.21 -0.04 1.64 1.74 1oyxA1 LEU 455 HG 0.07 -0.10 -0.34 -0.04 1.64 1.23 1oyxA1 LEU 455 HD13 0.07 0.06 -0.52 -0.04 0.93 0.49 1oyxA1 LEU 455 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 1oyxA1 GLU 456 H 0.15 0.69 0.23 -0.55 8.60 9.13 1oyxA1 GLU 456 HA 0.29 0.31 0.94 -0.75 4.29 5.09 1oyxA1 GLU 456 HB2 0.19 0.07 -0.09 -0.04 2.09 2.21 1oyxA1 GLU 456 HB3 0.23 0.02 -0.11 -0.04 1.99 2.09 1oyxA1 GLU 456 HG2 0.54 0.08 -0.16 -0.04 2.34 2.76 1oyxA1 GLU 456 HG3 0.46 -0.11 -0.32 -0.04 2.34 2.34 1oyxA1 ALA 457 H 0.20 0.46 0.22 -0.55 8.40 8.72 1oyxA1 ALA 457 HA 0.05 0.28 0.95 -0.75 4.34 4.87 1oyxA1 ALA 457 HB3 0.13 0.00 -0.14 -0.04 1.41 1.36 1oyxA1 VAL 458 H 0.03 0.62 0.26 -0.55 8.24 8.61 1oyxA1 VAL 458 HA -0.04 0.08 0.75 -0.75 4.13 4.18 1oyxA1 VAL 458 HB -0.09 0.17 0.04 -0.04 2.12 2.20 1oyxA1 VAL 458 HG13 -0.01 0.03 0.02 -0.04 0.97 0.96 1oyxA1 VAL 458 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.65 1oyxA1 ASP 459 H -0.18 0.68 0.26 -0.55 8.40 8.62 1oyxA1 ASP 459 HA -0.13 0.04 0.53 -0.75 4.63 4.32 1oyxA1 ASP 459 HB2 -0.60 0.03 -0.01 -0.04 2.71 2.09 1oyxA1 ASP 459 HB3 -0.35 0.08 0.08 -0.04 2.70 2.47 1oyxA1 ARG 460 H -0.27 0.20 0.13 -0.55 8.46 7.97 1oyxA1 ARG 460 HA -0.17 0.12 0.26 -0.75 4.34 3.79 1oyxA1 ARG 460 HB2 -0.39 -0.01 0.04 -0.04 1.90 1.49 1oyxA1 ARG 460 HB3 -0.24 0.02 0.06 -0.04 1.80 1.60 1oyxA1 ARG 460 HG2 -0.31 0.02 -0.03 -0.04 1.67 1.31 1oyxA1 ARG 460 HG3 -0.86 0.05 0.06 -0.04 1.67 0.87 1oyxA1 ARG 460 HD2 -1.00 0.01 -0.00 -0.04 3.22 2.18 1oyxA1 ARG 460 HD3 -0.31 -0.01 0.01 -0.04 3.22 2.87 1oyxA1 ARG 461 H -0.24 -0.01 -0.35 -0.55 8.46 7.31 1oyxA1 ARG 461 HA -0.12 0.13 0.56 -0.75 4.34 4.15 1oyxA1 ARG 461 HB2 -0.30 -0.04 -0.03 -0.04 1.90 1.49 1oyxA1 ARG 461 HB3 -0.18 0.00 0.02 -0.04 1.80 1.61 1oyxA1 ARG 461 HG2 -0.10 0.03 -0.01 -0.04 1.67 1.55 1oyxA1 ARG 461 HG3 -0.16 -0.04 -0.06 -0.04 1.67 1.37 1oyxA1 ARG 461 HD2 -0.23 -0.01 -0.02 -0.04 3.22 2.92 1oyxA1 ARG 461 HD3 -0.17 0.05 -0.00 -0.04 3.22 3.05 1oyxA1 ASN 462 H -0.22 0.14 -0.37 -0.55 8.53 7.54 1oyxA1 ASN 462 HA -0.07 0.17 0.34 -0.75 4.76 4.44 1oyxA1 ASN 462 HB2 -0.12 0.10 -0.03 -0.04 2.88 2.78 1oyxA1 ASN 462 HB3 -0.19 -0.06 0.10 -0.04 2.79 2.60 1oyxA1 ASN 462 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.90 1oyxA1 ASN 462 HD22 -0.10 -0.00 -0.02 -0.04 7.74 7.58 1oyxA1 PRO 463 HA -0.16 0.21 0.27 -0.51 4.44 4.25 1oyxA1 PRO 463 HB2 0.17 -0.04 -0.04 -0.04 2.28 2.34 1oyxA1 PRO 463 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1oyxA1 PRO 463 HG2 0.10 0.04 0.03 -0.04 2.03 2.17 1oyxA1 PRO 463 HG3 -0.02 0.10 0.01 -0.04 2.03 2.08 1oyxA1 PRO 463 HD2 0.07 0.07 0.05 -0.04 3.68 3.83 1oyxA1 PRO 463 HD3 -0.03 0.21 -0.17 -0.04 3.65 3.61 1oyxA1 ALA 464 H -0.21 0.04 -0.52 -0.55 8.40 7.17 1oyxA1 ALA 464 HA -1.57 0.08 0.48 -0.75 4.34 2.57 1oyxA1 ALA 464 HB3 -0.12 -0.01 -0.02 -0.04 1.41 1.21 1oyxA1 LEU 465 H -0.25 0.57 -0.10 -0.55 8.37 8.04 1oyxA1 LEU 465 HA -0.10 0.14 0.65 -0.75 4.35 4.29 1oyxA1 LEU 465 HB2 -0.25 0.01 0.07 -0.04 1.64 1.43 1oyxA1 LEU 465 HB3 -0.20 -0.01 -0.07 -0.04 1.64 1.32 1oyxA1 LEU 465 HG -0.17 -0.03 -0.04 -0.04 1.64 1.36 1oyxA1 LEU 465 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1oyxA1 LEU 465 HD23 -0.13 0.02 -0.16 -0.04 0.89 0.58 1oyxA1 ILE 466 H 0.00 0.27 0.18 -0.55 8.25 8.16 1oyxA1 ILE 466 HA -0.07 0.20 0.90 -0.75 4.18 4.47 1oyxA1 ILE 466 HB 0.01 0.09 0.05 -0.04 1.89 2.00 1oyxA1 ILE 466 HG12 -0.08 0.01 -0.21 -0.04 1.49 1.17 1oyxA1 ILE 466 HG13 -0.18 0.01 -0.50 -0.04 1.21 0.51 1oyxA1 ILE 466 HG23 0.09 -0.02 -0.33 -0.04 0.93 0.63 1oyxA1 ILE 466 HD13 -0.32 0.00 -0.18 -0.04 0.88 0.34 1oyxA1 ARG 467 H 0.03 0.64 0.27 -0.55 8.46 8.84 1oyxA1 ARG 467 HA -0.09 0.23 1.11 -0.75 4.34 4.83 1oyxA1 ARG 467 HB2 -0.16 -0.01 -0.08 -0.04 1.90 1.61 1oyxA1 ARG 467 HB3 -0.08 0.15 -0.02 -0.04 1.80 1.80 1oyxA1 ARG 467 HG2 -0.30 0.05 -0.17 -0.04 1.67 1.21 1oyxA1 ARG 467 HG3 -0.49 -0.09 -0.28 -0.04 1.67 0.77 1oyxA1 ARG 467 HD2 -2.12 -0.03 -0.10 -0.04 3.22 0.93 1oyxA1 ARG 467 HD3 -0.75 0.06 -0.10 -0.04 3.22 2.39 1oyxA1 VAL 468 H -0.11 0.50 0.21 -0.55 8.24 8.30 1oyxA1 VAL 468 HA 0.27 0.08 0.75 -0.75 4.13 4.49 1oyxA1 VAL 468 HB -0.15 0.02 0.14 -0.04 2.12 2.09 1oyxA1 VAL 468 HG13 0.07 -0.02 -0.04 -0.04 0.97 0.95 1oyxA1 VAL 468 HG23 -0.68 0.02 0.04 -0.04 0.95 0.29 1oyxA1 ALA 469 H 0.40 0.67 0.48 -0.55 8.40 9.41 1oyxA1 ALA 469 HA 0.22 0.10 0.99 -0.75 4.34 4.90 1oyxA1 ALA 469 HB3 0.08 -0.02 -0.21 -0.04 1.41 1.22 1oyxA1 SER 470 H 0.05 0.45 0.35 -0.55 8.46 8.76 1oyxA1 SER 470 HA 0.15 0.18 0.80 -0.75 4.49 4.87 1oyxA1 SER 470 HB2 0.19 -0.03 -0.05 -0.04 3.95 4.02 1oyxA1 SER 470 HB3 0.10 0.05 -0.11 -0.04 3.93 3.93 1oyxA1 VAL 471 H 0.04 0.24 0.14 -0.55 8.24 8.11 1oyxA1 VAL 471 HA -0.17 0.20 0.77 -0.75 4.13 4.17 1oyxA1 VAL 471 HB 0.02 0.03 0.17 -0.04 2.12 2.29 1oyxA1 VAL 471 HG13 -0.06 -0.03 -0.30 -0.04 0.97 0.55 1oyxA1 VAL 471 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 1oyxA1 GLU 472 H -0.22 0.82 0.36 -0.55 8.60 9.01 1oyxA1 GLU 472 HA -0.08 0.09 0.66 -0.75 4.29 4.21 1oyxA1 GLU 472 HB2 -0.07 -0.02 -0.12 -0.04 2.09 1.84 1oyxA1 GLU 472 HB3 -0.28 0.04 -0.13 -0.04 1.99 1.58 1oyxA1 GLU 472 HG2 -0.16 -0.01 -0.14 -0.04 2.34 1.99 1oyxA1 GLU 472 HG3 -0.18 -0.00 -0.27 -0.04 2.34 1.84 1oyxA1 ASP 473 H -0.28 0.25 0.23 -0.55 8.40 8.05 1oyxA1 ASP 473 HA -0.02 0.12 0.38 -0.75 4.63 4.36 1oyxA1 ASP 473 HB2 -0.15 0.05 -0.23 -0.04 2.71 2.34 1oyxA1 ASP 473 HB3 -0.34 -0.05 -0.10 -0.04 2.70 2.17 1oyxA1 VAL 474 H 0.18 0.25 0.16 -0.55 8.24 8.28 1oyxA1 VAL 474 HA 0.32 0.14 0.94 -0.75 4.13 4.78 1oyxA1 VAL 474 HB 0.34 0.24 0.11 -0.04 2.12 2.77 1oyxA1 VAL 474 HG13 0.15 0.03 -0.35 -0.04 0.97 0.76 1oyxA1 VAL 474 HG23 0.10 -0.02 -0.05 -0.04 0.95 0.94 1oyxA1 GLU 475 H 0.41 0.74 0.31 -0.55 8.60 9.51 1oyxA1 GLU 475 HA 0.04 0.18 0.55 -0.75 4.29 4.31 1oyxA1 GLU 475 HB2 0.04 -0.09 0.10 -0.04 2.09 2.09 1oyxA1 GLU 475 HB3 -0.06 -0.10 0.21 -0.04 1.99 2.01 1oyxA1 GLU 475 HG2 -0.18 0.06 0.07 -0.04 2.34 2.25 1oyxA1 GLU 475 HG3 -0.33 -0.02 -0.25 -0.04 2.34 1.70 1oyxA1 ASP 476 H -0.10 0.15 0.16 -0.55 8.40 8.06 1oyxA1 ASP 476 HA -0.32 0.13 0.48 -0.75 4.63 4.18 1oyxA1 ASP 476 HB2 -0.27 -0.07 0.21 -0.04 2.71 2.54 1oyxA1 ASP 476 HB3 -0.94 0.09 0.05 -0.04 2.70 1.86 1oyxA1 HIS 477 H -0.02 0.01 -0.07 -0.55 8.41 7.78 1oyxA1 HIS 477 HA 0.23 0.22 0.96 -0.75 4.63 5.29 1oyxA1 HIS 477 HB2 -0.03 0.00 0.04 -0.04 3.26 3.23 1oyxA1 HIS 477 HB3 -0.04 -0.02 0.18 -0.04 3.20 3.28 1oyxA1 HIS 477 HD2 -0.08 0.01 -0.01 -0.04 6.97 6.85 1oyxA1 HIS 477 HE1 -0.02 0.26 -0.29 -0.04 7.75 7.65 1oyxA1 ARG 478 H 0.26 0.13 -0.10 -0.55 8.46 8.20 1oyxA1 ARG 478 HA 0.12 0.16 1.03 -0.75 4.34 4.90 1oyxA1 ARG 478 HB2 0.14 -0.10 -0.05 -0.04 1.90 1.85 1oyxA1 ARG 478 HB3 0.35 0.10 -0.07 -0.04 1.80 2.14 1oyxA1 ARG 478 HG2 0.20 0.09 -0.28 -0.04 1.67 1.64 1oyxA1 ARG 478 HG3 0.15 -0.10 -0.27 -0.04 1.67 1.41 1oyxA1 ARG 478 HD2 0.14 -0.01 -0.26 -0.04 3.22 3.05 1oyxA1 ARG 478 HD3 0.11 0.06 -0.13 -0.04 3.22 3.22 1oyxA1 ILE 479 H -0.01 0.70 0.32 -0.55 8.25 8.71 1oyxA1 ILE 479 HA 0.07 0.18 0.93 -0.75 4.18 4.60 1oyxA1 ILE 479 HB -0.33 0.01 0.07 -0.04 1.89 1.60 1oyxA1 ILE 479 HG12 -0.40 0.04 -0.05 -0.04 1.49 1.04 1oyxA1 ILE 479 HG13 -0.40 -0.03 -0.23 -0.04 1.21 0.51 1oyxA1 ILE 479 HG23 -0.57 -0.01 -0.13 -0.04 0.93 0.18 1oyxA1 ILE 479 HD13 -0.76 0.00 -0.13 -0.04 0.88 -0.05 1oyxA1 LYS 480 H -0.52 0.62 0.24 -0.55 8.42 8.20 1oyxA1 LYS 480 HA -0.98 0.27 0.86 -0.75 4.32 3.71 1oyxA1 LYS 480 HB2 -2.71 -0.01 -0.12 -0.04 1.87 -1.02 1oyxA1 LYS 480 HB3 -0.84 -0.19 0.06 -0.04 1.79 0.78 1oyxA1 LYS 480 HG2 -0.74 0.09 -0.27 -0.04 1.46 0.50 1oyxA1 LYS 480 HG3 -1.73 -0.01 -0.29 -0.04 1.46 -0.61 1oyxA1 LYS 480 HD2 -0.67 -0.02 -0.16 -0.04 1.69 0.80 1oyxA1 LYS 480 HD3 -0.43 -0.03 -0.21 -0.04 1.68 0.97 1oyxA1 LYS 480 HE2 -0.23 0.05 -0.19 -0.04 2.99 2.57 1oyxA1 LYS 480 HE3 -0.24 0.01 -0.17 -0.04 2.99 2.55 1oyxA1 ILE 481 H -0.91 0.80 0.32 -0.55 8.25 7.91 1oyxA1 ILE 481 HA -0.45 0.19 0.69 -0.75 4.18 3.86 1oyxA1 ILE 481 HB -1.87 0.02 0.13 -0.04 1.89 0.13 1oyxA1 ILE 481 HG12 -0.76 0.04 -0.11 -0.04 1.49 0.62 1oyxA1 ILE 481 HG13 -0.67 0.03 -0.09 -0.04 1.21 0.44 1oyxA1 ILE 481 HG23 -0.63 -0.02 -0.25 -0.04 0.93 -0.02 1oyxA1 ILE 481 HD13 -0.36 0.00 -0.22 -0.04 0.88 0.26 1oyxA1 HIS 482 H -0.17 0.60 0.36 -0.55 8.41 8.66 1oyxA1 HIS 482 HA -0.17 0.13 0.83 -0.75 4.63 4.67 1oyxA1 HIS 482 HB2 0.02 0.00 -0.06 -0.04 3.26 3.18 1oyxA1 HIS 482 HB3 -0.01 0.00 0.01 -0.04 3.20 3.16 1oyxA1 HIS 482 HD2 0.11 -0.09 -0.59 -0.04 6.97 6.35 1oyxA1 HIS 482 HE1 -0.50 0.05 -0.16 -0.04 7.75 7.10 1oyxA1 PHE 483 H -0.38 0.17 -0.02 -0.55 8.34 7.57 1oyxA1 PHE 483 HA -0.02 0.24 0.78 -0.75 4.62 4.86 1oyxA1 PHE 483 HB2 -0.25 -0.07 0.06 -0.04 3.15 2.85 1oyxA1 PHE 483 HB3 -0.20 0.09 -0.07 -0.04 3.06 2.84 1oyxA1 PHE 483 HD2 -0.12 0.11 -0.14 -0.04 7.28 7.08 1oyxA1 PHE 483 HE2 -0.07 0.03 -0.12 -0.04 7.38 7.18 1oyxA1 PHE 483 HZ -0.01 0.18 -0.26 -0.04 7.32 7.19 1oyxA1 ASP 484 H 0.29 0.40 0.15 -0.55 8.40 8.69 1oyxA1 ASP 484 HA 0.44 -0.01 0.17 -0.75 4.63 4.48 1oyxA1 ASP 484 HB2 0.22 0.02 0.06 -0.04 2.71 2.97 1oyxA1 ASP 484 HB3 0.31 0.02 -0.04 -0.04 2.70 2.94 1oyxA1 GLY 485 H 0.29 0.16 0.18 -0.55 8.43 8.52 1oyxA1 GLY 485 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 1oyxA1 GLY 485 HA3 -0.07 0.03 0.62 -0.51 4.01 4.07 1oyxA1 TRP 486 H 0.28 0.48 -0.11 -0.55 7.97 8.08 1oyxA1 TRP 486 HA 0.05 0.12 0.82 -0.75 4.62 4.86 1oyxA1 TRP 486 HB2 0.01 0.14 -0.02 -0.04 3.23 3.32 1oyxA1 TRP 486 HB3 0.15 -0.11 0.09 -0.04 3.23 3.33 1oyxA1 TRP 486 HD1 -0.03 0.16 -0.50 -0.04 7.22 6.81 1oyxA1 TRP 486 HE1 -0.17 0.11 -0.11 -0.04 10.20 9.99 1oyxA1 TRP 486 HE3 -0.14 -0.07 0.02 -0.04 7.59 7.37 1oyxA1 TRP 486 HZ2 -0.19 0.05 -0.07 -0.04 7.44 7.18 1oyxA1 TRP 486 HZ3 -0.18 -0.02 -0.02 -0.04 7.13 6.87 1oyxA1 TRP 486 HH2 -0.16 -0.00 -0.04 -0.04 7.19 6.94 1oyxA1 SER 487 H 0.54 0.10 0.13 -0.55 8.46 8.69 1oyxA1 SER 487 HA 0.10 0.09 0.44 -0.75 4.49 4.37 1oyxA1 SER 487 HB2 0.13 0.08 0.13 -0.04 3.95 4.25 1oyxA1 SER 487 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 1oyxA1 HIS 488 H 0.08 0.16 0.18 -0.55 8.41 8.29 1oyxA1 HIS 488 HA 0.26 0.12 0.55 -0.75 4.63 4.80 1oyxA1 HIS 488 HB2 0.04 -0.03 0.14 -0.04 3.26 3.38 1oyxA1 HIS 488 HB3 0.04 0.05 0.07 -0.04 3.20 3.31 1oyxA1 HIS 488 HD2 0.02 -0.02 0.04 -0.04 6.97 6.97 1oyxA1 HIS 488 HE1 -0.54 0.02 -0.05 -0.04 7.75 7.13 1oyxA1 GLY 489 H -0.07 0.01 -0.26 -0.55 8.43 7.57 1oyxA1 GLY 489 HA2 -0.07 0.09 0.35 -0.51 4.01 3.88 1oyxA1 GLY 489 HA3 -0.28 -0.01 0.25 -0.51 4.01 3.46 1oyxA1 TYR 490 H -0.13 0.26 -0.56 -0.55 8.29 7.30 1oyxA1 TYR 490 HA 0.06 0.16 0.73 -0.75 4.56 4.76 1oyxA1 TYR 490 HB2 0.10 0.06 -0.02 -0.04 3.06 3.16 1oyxA1 TYR 490 HB3 0.07 -0.04 0.08 -0.04 2.98 3.05 1oyxA1 TYR 490 HD2 0.11 0.10 -0.01 -0.04 7.15 7.31 1oyxA1 TYR 490 HE2 0.15 -0.05 -0.01 -0.04 6.85 6.91 1oyxA1 ASP 491 H 0.11 0.42 -0.15 -0.55 8.40 8.24 1oyxA1 ASP 491 HA -0.02 0.18 0.62 -0.75 4.63 4.66 1oyxA1 ASP 491 HB2 0.03 0.06 0.13 -0.04 2.71 2.89 1oyxA1 ASP 491 HB3 -0.14 -0.06 -0.04 -0.04 2.70 2.42 1oyxA1 PHE 492 H -0.44 0.35 0.34 -0.55 8.34 8.04 1oyxA1 PHE 492 HA -0.07 0.12 0.80 -0.75 4.62 4.71 1oyxA1 PHE 492 HB2 -0.03 0.05 0.07 -0.04 3.15 3.20 1oyxA1 PHE 492 HB3 -0.04 0.11 -0.15 -0.04 3.06 2.94 1oyxA1 PHE 492 HD2 -0.14 0.22 -0.08 -0.04 7.28 7.25 1oyxA1 PHE 492 HE2 -0.48 -0.03 -0.09 -0.04 7.38 6.74 1oyxA1 PHE 492 HZ -0.18 0.06 -0.07 -0.04 7.32 7.09 1oyxA1 TRP 493 H 0.26 0.15 0.15 -0.55 7.97 7.99 1oyxA1 TRP 493 HA -0.16 0.15 0.75 -0.75 4.62 4.61 1oyxA1 TRP 493 HB2 -0.00 0.02 0.11 -0.04 3.23 3.31 1oyxA1 TRP 493 HB3 -0.02 0.01 -0.06 -0.04 3.23 3.12 1oyxA1 TRP 493 HD1 -0.00 0.03 -0.03 -0.04 7.22 7.18 1oyxA1 TRP 493 HE1 -0.02 0.01 -0.10 -0.04 10.20 10.05 1oyxA1 TRP 493 HE3 -0.06 0.07 -0.41 -0.04 7.59 7.15 1oyxA1 TRP 493 HZ2 -0.02 0.01 -0.14 -0.04 7.44 7.25 1oyxA1 TRP 493 HZ3 -0.01 0.03 -0.55 -0.04 7.13 6.55 1oyxA1 TRP 493 HH2 -0.01 0.03 -0.41 -0.04 7.19 6.75 1oyxA1 ILE 494 H 0.09 0.69 0.39 -0.55 8.25 8.87 1oyxA1 ILE 494 HA 0.10 0.09 0.68 -0.75 4.18 4.30 1oyxA1 ILE 494 HB 0.00 0.06 -0.23 -0.04 1.89 1.69 1oyxA1 ILE 494 HG12 -0.03 0.19 0.01 -0.04 1.49 1.61 1oyxA1 ILE 494 HG13 -0.11 -0.05 0.15 -0.04 1.21 1.16 1oyxA1 ILE 494 HG23 -0.27 0.02 -0.10 -0.04 0.93 0.54 1oyxA1 ILE 494 HD13 -0.38 -0.02 -0.07 -0.04 0.88 0.38 1oyxA1 ASP 495 H 0.12 0.15 0.17 -0.55 8.40 8.29 1oyxA1 ASP 495 HA 0.12 0.17 0.81 -0.75 4.63 4.98 1oyxA1 ASP 495 HB2 0.15 0.01 0.17 -0.04 2.71 3.00 1oyxA1 ASP 495 HB3 0.11 -0.07 0.09 -0.04 2.70 2.80 1oyxA1 ALA 496 H 0.05 0.58 0.34 -0.55 8.40 8.82 1oyxA1 ALA 496 HA -0.25 0.07 0.38 -0.75 4.34 3.78 1oyxA1 ALA 496 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 1oyxA1 ASP 497 H 0.04 0.05 -0.27 -0.55 8.40 7.68 1oyxA1 ASP 497 HA 0.03 0.18 0.79 -0.75 4.63 4.88 1oyxA1 ASP 497 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 1oyxA1 ASP 497 HB3 0.04 0.01 0.03 -0.04 2.70 2.74 1oyxA1 HIS 498 H 0.08 0.41 -0.44 -0.55 8.41 7.91 1oyxA1 HIS 498 HA -0.01 0.10 0.46 -0.75 4.63 4.42 1oyxA1 HIS 498 HB2 -0.01 -0.01 0.15 -0.04 3.26 3.35 1oyxA1 HIS 498 HB3 -0.05 0.01 0.06 -0.04 3.20 3.17 1oyxA1 HIS 498 HD2 0.02 -0.04 0.08 -0.04 6.97 6.99 1oyxA1 HIS 498 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 1oyxA1 PRO 499 HA -0.07 0.13 0.46 -0.51 4.44 4.45 1oyxA1 PRO 499 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.21 1oyxA1 PRO 499 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1oyxA1 PRO 499 HG2 -0.19 0.02 0.10 -0.04 2.03 1.92 1oyxA1 PRO 499 HG3 -0.12 0.06 0.11 -0.04 2.03 2.04 1oyxA1 PRO 499 HD2 -1.14 0.07 0.21 -0.04 3.68 2.78 1oyxA1 PRO 499 HD3 -0.38 0.17 0.28 -0.04 3.65 3.68 1oyxA1 ASP 500 H 0.56 0.03 -0.55 -0.55 8.40 7.89 1oyxA1 ASP 500 HA -0.05 0.21 0.62 -0.75 4.63 4.65 1oyxA1 ASP 500 HB2 0.10 -0.01 0.02 -0.04 2.71 2.77 1oyxA1 ASP 500 HB3 0.01 -0.08 0.16 -0.04 2.70 2.75 1oyxA1 ILE 501 H -0.31 0.39 -0.23 -0.55 8.25 7.55 1oyxA1 ILE 501 HA -0.19 0.20 0.87 -0.75 4.18 4.31 1oyxA1 ILE 501 HB -0.05 -0.02 0.03 -0.04 1.89 1.81 1oyxA1 ILE 501 HG12 -0.09 -0.02 -0.02 -0.04 1.49 1.33 1oyxA1 ILE 501 HG13 -0.05 0.05 -0.09 -0.04 1.21 1.08 1oyxA1 ILE 501 HG23 -0.13 -0.04 -0.13 -0.04 0.93 0.59 1oyxA1 ILE 501 HD13 -0.31 0.03 -0.05 -0.04 0.88 0.50 1oyxA1 HIS 502 H -0.04 0.50 0.27 -0.55 8.41 8.60 1oyxA1 HIS 502 HA -0.48 0.25 0.80 -0.75 4.63 4.45 1oyxA1 HIS 502 HB2 -0.43 -0.19 -0.16 -0.04 3.26 2.44 1oyxA1 HIS 502 HB3 -0.86 0.08 -0.00 -0.04 3.20 2.37 1oyxA1 HIS 502 HD2 -0.66 -0.09 -0.41 -0.04 6.97 5.76 1oyxA1 HIS 502 HE1 -0.45 -0.02 0.05 -0.04 7.75 7.29 1oyxA1 PRO 503 HA -0.37 0.08 0.54 -0.51 4.44 4.17 1oyxA1 PRO 503 HB2 -0.24 0.08 0.01 -0.04 2.28 2.08 1oyxA1 PRO 503 HB3 -0.62 0.05 0.03 -0.04 2.02 1.45 1oyxA1 PRO 503 HG2 -0.14 0.04 0.07 -0.04 2.03 1.97 1oyxA1 PRO 503 HG3 -0.43 0.02 0.08 -0.04 2.03 1.66 1oyxA1 PRO 503 HD2 -0.30 0.25 0.22 -0.04 3.68 3.81 1oyxA1 PRO 503 HD3 -0.99 0.15 0.03 -0.04 3.65 2.80 1oyxA1 ALA 504 H -0.25 0.23 0.24 -0.55 8.40 8.07 1oyxA1 ALA 504 HA -0.26 -0.04 0.51 -0.75 4.34 3.80 1oyxA1 ALA 504 HB3 -1.49 0.02 0.05 -0.04 1.41 -0.06 1oyxA1 GLY 505 H 0.13 0.08 0.13 -0.55 8.43 8.23 1oyxA1 GLY 505 HA2 0.17 -0.06 0.37 -0.51 4.01 3.97 1oyxA1 GLY 505 HA3 0.01 0.25 0.79 -0.51 4.01 4.55 1oyxA1 TRP 506 H 0.24 0.47 -0.10 -0.55 7.97 8.03 1oyxA1 TRP 506 HA -0.09 0.10 0.17 -0.75 4.62 4.05 1oyxA1 TRP 506 HB2 -0.10 0.22 0.04 -0.04 3.23 3.35 1oyxA1 TRP 506 HB3 -0.07 -0.14 0.00 -0.04 3.23 2.97 1oyxA1 TRP 506 HD1 -0.13 0.07 -0.14 -0.04 7.22 6.98 1oyxA1 TRP 506 HE1 -0.11 0.12 -0.22 -0.04 10.20 9.95 1oyxA1 TRP 506 HE3 -0.27 -0.11 -0.27 -0.04 7.59 6.90 1oyxA1 TRP 506 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 1oyxA1 TRP 506 HZ3 -0.45 -0.01 -0.17 -0.04 7.13 6.46 1oyxA1 TRP 506 HH2 -0.17 -0.02 -0.15 -0.04 7.19 6.81 1oyxA1 CYS 507 H 0.34 0.04 -0.16 -0.55 8.50 8.18 1oyxA1 CYS 507 HA -0.08 0.07 0.34 -0.75 4.58 4.16 1oyxA1 CYS 507 HB2 0.22 -0.18 -0.03 -0.04 2.97 2.94 1oyxA1 CYS 507 HB3 0.13 0.35 -0.20 -0.04 2.97 3.22 1oyxA1 SER 508 H 0.14 -0.02 -0.27 -0.55 8.46 7.76 1oyxA1 SER 508 HA 0.04 0.08 0.37 -0.75 4.49 4.23 1oyxA1 SER 508 HB2 0.18 -0.07 0.09 -0.04 3.95 4.10 1oyxA1 SER 508 HB3 0.11 0.08 0.12 -0.04 3.93 4.20 1oyxA1 LYS 509 H -0.05 0.52 -0.16 -0.55 8.42 8.18 1oyxA1 LYS 509 HA -0.06 0.02 0.31 -0.75 4.32 3.84 1oyxA1 LYS 509 HB2 -0.14 0.10 0.04 -0.04 1.87 1.84 1oyxA1 LYS 509 HB3 -0.10 -0.03 0.06 -0.04 1.79 1.68 1oyxA1 LYS 509 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1oyxA1 LYS 509 HG3 -0.00 0.09 0.06 -0.04 1.46 1.57 1oyxA1 LYS 509 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1oyxA1 LYS 509 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.55 1oyxA1 LYS 509 HE2 0.00 0.00 -0.10 -0.04 2.99 2.85 1oyxA1 LYS 509 HE3 -0.01 0.05 -0.09 -0.04 2.99 2.90 1oyxA1 THR 510 H -0.30 0.28 -0.28 -0.55 8.28 7.44 1oyxA1 THR 510 HA -0.26 0.27 0.97 -0.75 4.39 4.62 1oyxA1 THR 510 HB -0.42 -0.16 0.15 -0.04 4.32 3.85 1oyxA1 THR 510 HG23 -1.10 0.06 0.03 -0.04 1.22 0.17 1oyxA1 GLY 511 H -0.12 0.38 -0.04 -0.55 8.43 8.10 1oyxA1 GLY 511 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1oyxA1 GLY 511 HA3 -0.05 0.05 0.50 -0.51 4.01 4.00 1oyxA1 HIS 512 H -0.02 0.37 0.07 -0.55 8.41 8.28 1oyxA1 HIS 512 HA -0.06 0.14 0.73 -0.75 4.63 4.69 1oyxA1 HIS 512 HB2 -0.14 -0.08 -0.08 -0.04 3.26 2.92 1oyxA1 HIS 512 HB3 -0.04 -0.11 -0.02 -0.04 3.20 2.99 1oyxA1 HIS 512 HD2 -0.02 0.21 -0.08 -0.04 6.97 7.04 1oyxA1 HIS 512 HE1 -0.17 -0.06 0.06 -0.04 7.75 7.54 1oyxA1 PRO 513 HA -0.02 0.00 0.48 -0.51 4.44 4.40 1oyxA1 PRO 513 HB2 -0.11 0.00 -0.05 -0.04 2.28 2.09 1oyxA1 PRO 513 HB3 -0.08 0.03 0.04 -0.04 2.02 1.96 1oyxA1 PRO 513 HG2 -0.19 0.02 0.06 -0.04 2.03 1.88 1oyxA1 PRO 513 HG3 -0.11 0.03 0.05 -0.04 2.03 1.95 1oyxA1 PRO 513 HD2 -0.65 0.11 0.19 -0.04 3.68 3.28 1oyxA1 PRO 513 HD3 -0.20 0.23 0.18 -0.04 3.65 3.82 1oyxA1 LEU 514 H -0.03 0.16 0.14 -0.55 8.37 8.10 1oyxA1 LEU 514 HA 0.02 0.21 0.77 -0.75 4.35 4.60 1oyxA1 LEU 514 HB2 0.03 -0.05 0.02 -0.04 1.64 1.61 1oyxA1 LEU 514 HB3 -0.20 0.03 -0.05 -0.04 1.64 1.39 1oyxA1 LEU 514 HG 0.19 -0.13 -0.10 -0.04 1.64 1.56 1oyxA1 LEU 514 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1oyxA1 LEU 514 HD23 0.04 0.06 -0.23 -0.04 0.89 0.71 1oyxA1 GLN 515 H -0.11 0.79 0.31 -0.55 8.47 8.91 1oyxA1 GLN 515 HA -0.19 0.10 0.71 -0.75 4.36 4.23 1oyxA1 GLN 515 HB2 -0.16 -0.09 0.10 -0.04 2.15 1.97 1oyxA1 GLN 515 HB3 -0.10 0.09 -0.02 -0.04 2.02 1.94 1oyxA1 GLN 515 HG2 -0.13 0.02 -0.04 -0.04 2.40 2.22 1oyxA1 GLN 515 HG3 -0.15 -0.05 -0.07 -0.04 2.39 2.08 1oyxA1 GLN 515 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 1oyxA1 GLN 515 HE22 -0.07 0.02 -0.02 -0.04 7.69 7.58 1oyxA1 PRO 516 HA -1.14 0.01 0.52 -0.51 4.44 3.33 1oyxA1 PRO 516 HB2 -0.66 0.11 0.08 -0.04 2.28 1.78 1oyxA1 PRO 516 HB3 -1.31 0.03 0.12 -0.04 2.02 0.82 1oyxA1 PRO 516 HG2 -0.28 0.02 0.04 -0.04 2.03 1.78 1oyxA1 PRO 516 HG3 -0.32 0.01 0.10 -0.04 2.03 1.77 1oyxA1 PRO 516 HD2 -0.23 -0.00 0.26 -0.04 3.68 3.67 1oyxA1 PRO 516 HD3 -0.34 0.31 0.29 -0.04 3.65 3.86 1oyxA1 PRO 517 HA 0.00 0.19 0.58 -0.51 4.44 4.71 1oyxA1 PRO 517 HB2 0.03 0.10 -0.13 -0.04 2.28 2.24 1oyxA1 PRO 517 HB3 0.05 -0.02 -0.01 -0.04 2.02 1.99 1oyxA1 PRO 517 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1oyxA1 PRO 517 HG3 -0.46 -0.01 0.05 -0.04 2.03 1.57 1oyxA1 PRO 517 HD2 -0.84 0.06 0.22 -0.04 3.68 3.07 1oyxA1 PRO 517 HD3 -0.73 0.07 0.19 -0.04 3.65 3.14 1oyxA1 LEU 518 H -0.20 0.21 0.13 -0.55 8.37 7.97 1oyxA1 LEU 518 HA -0.24 0.21 0.63 -0.75 4.35 4.18 1oyxA1 LEU 518 HB2 -0.95 0.02 -0.03 -0.04 1.64 0.65 1oyxA1 LEU 518 HB3 -0.52 0.02 0.09 -0.04 1.64 1.19 1oyxA1 LEU 518 HG -1.82 -0.01 -0.06 -0.04 1.64 -0.29 1oyxA1 LEU 518 HD13 -0.78 -0.02 0.01 -0.04 0.93 0.11 1oyxA1 LEU 518 HD23 -0.30 0.01 -0.05 -0.04 0.89 0.52