============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 4 1.000 61.706 72.762 -0.515 -99.200 -91.000 TYR 11 0.840 63.837 86.406 -6.033 -99.200 -91.000 PHE 23 1.000 55.021 68.430 -22.623 -99.200 -91.000 PHE 33 1.000 61.794 67.917 -16.985 -99.200 -91.000 HIS 37 0.900 59.934 50.291 -8.547 -99.200 -91.000 TYR 41 0.840 55.368 56.905 -18.395 -99.200 -91.000 PHE 42 1.000 56.486 60.626 -10.580 -99.200 -91.000 TYR 44 0.840 59.524 64.437 -13.129 -99.200 -91.000 TYR 52 0.840 67.398 78.291 -12.523 -99.200 -91.000 PHE 73 1.000 64.297 52.068 4.050 -99.200 -91.000 HIS 83 0.900 62.680 61.073 23.214 -99.200 -91.000 HIS 88 0.900 56.580 53.661 7.684 -99.200 -91.000 TRP 129 1.040 38.023 30.602 15.176 -99.200 -91.000 TRP6 129 1.020 39.857 31.571 16.328 -99.200 -91.000 PHE 132 1.000 30.517 28.629 23.742 -99.200 -91.000 TYR 161 0.840 43.882 40.706 -7.729 -99.200 -91.000 HIS 162 0.900 37.248 41.033 -1.500 -99.200 -91.000 HIS 169 0.900 30.198 42.219 7.042 -99.200 -91.000 PHE 170 1.000 37.073 46.673 6.468 -99.200 -91.000 HIS 184 0.900 20.460 46.405 11.867 -99.200 -91.000 PHE 200 1.000 42.237 46.340 23.068 -99.200 -91.000 TRP 215 1.040 24.945 41.065 17.758 -99.200 -91.000 TRP6 215 1.020 26.722 39.918 16.702 -99.200 -91.000 HIS 219 0.900 22.778 33.552 19.125 -99.200 -91.000 TYR 220 0.840 27.394 31.870 20.827 -99.200 -91.000 HIS 229 0.900 31.679 33.319 17.881 -99.200 -91.000 PHE 230 1.000 34.427 40.104 20.607 -99.200 -91.000 PHE 243 1.000 36.999 44.406 25.457 -99.200 -91.000 HIS 249 0.900 41.598 33.344 21.741 -99.200 -91.000 TYR 251 0.840 46.482 36.954 16.168 -99.200 -91.000 TRP 253 1.040 56.820 44.582 17.210 -99.200 -91.000 TRP6 253 1.020 55.911 43.558 15.294 -99.200 -91.000 TRP 255 1.040 59.387 48.868 16.017 -99.200 -91.000 TRP6 255 1.020 58.587 47.456 14.305 -99.200 -91.000 TYR 260 0.840 53.225 56.535 7.855 -99.200 -91.000 TRP 263 1.040 52.376 49.062 4.951 -99.200 -91.000 TRP6 263 1.020 52.050 48.670 2.653 -99.200 -91.000 PHE 271 1.000 40.531 36.512 9.140 -99.200 -91.000 TYR 275 0.840 49.894 36.280 5.588 -99.200 -91.000 PHE 278 1.000 49.200 41.472 4.755 -99.200 -91.000 TYR 286 0.840 62.518 44.679 -0.344 -99.200 -91.000 HIS 291 0.900 62.663 54.185 -7.302 -99.200 -91.000 PHE 292 1.000 62.639 57.241 0.226 -99.200 -91.000 PHE 297 1.000 68.334 62.443 -2.359 -99.200 -91.000 TYR 310 0.840 58.644 75.220 -7.734 -99.200 -91.000 TYR 311 0.840 53.631 72.513 -8.503 -99.200 -91.000 TYR 315 0.840 53.501 78.416 -8.882 -99.200 -91.000 TYR 325 0.840 40.345 60.069 -14.410 -99.200 -91.000 TYR 331 0.840 35.970 53.130 0.872 -99.200 -91.000 PHE 332 1.000 45.849 55.809 -3.505 -99.200 -91.000 TYR 335 0.840 46.147 54.341 3.657 -99.200 -91.000 TYR 356 0.840 59.439 76.077 7.350 -99.200 -91.000 TRP 363 1.040 41.343 69.028 -2.900 -99.200 -91.000 TRP6 363 1.020 39.891 69.067 -4.763 -99.200 -91.000 HIS 372 0.900 30.674 63.982 -16.130 -99.200 -91.000 PHE 374 1.000 36.585 66.734 -7.850 -99.200 -91.000 HIS 375 0.900 38.327 66.430 -12.997 -99.200 -91.000 HIS 379 0.900 39.594 71.214 -16.681 -99.200 -91.000 PHE 384 1.000 49.872 76.429 -8.914 -99.200 -91.000 PHE 389 1.000 44.552 64.048 -14.073 -99.200 -91.000 HIS 396 0.900 37.159 44.124 -12.415 -99.200 -91.000 HIS 397 0.900 36.240 45.911 -17.402 -99.200 -91.000 TYR 399 0.840 31.204 44.999 -20.246 -99.200 -91.000 HIS 402 0.900 31.674 50.328 -20.599 -99.200 -91.000 PHE 411 1.000 46.286 58.259 -20.621 -99.200 -91.000 PHE 418 1.000 48.198 71.402 -25.534 -99.200 -91.000 TYR 422 0.840 37.467 86.669 -26.912 -99.200 -91.000 TYR 425 0.840 34.701 86.028 -32.367 -99.200 -91.000 HIS 444 0.900 30.660 84.777 -19.344 -99.200 -91.000 TYR 464 0.840 55.375 43.688 -6.924 -99.200 -91.000 TYR 473 0.840 50.626 59.250 -3.758 -99.200 -91.000 HIS 475 0.900 59.272 55.064 1.479 -99.200 -91.000 PHE 478 1.000 61.850 59.722 5.644 -99.200 -91.000 TRP 484 1.040 57.720 71.672 4.301 -99.200 -91.000 TRP6 484 1.020 55.768 70.424 3.854 -99.200 -91.000 TYR 489 0.840 57.460 59.361 10.126 -99.200 -91.000 TRP 492 1.040 53.059 64.988 20.490 -99.200 -91.000 TRP6 492 1.020 52.700 63.457 22.229 -99.200 -91.000 TYR 515 0.840 25.488 72.790 32.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m5pA1 ASN -1 HA 0.04 0.00 0.13 -0.75 4.76 4.18 3m5pA1 ASN -1 HB2 0.03 0.00 0.06 -0.04 2.88 2.93 3m5pA1 ASN -1 HB3 0.03 0.00 0.08 -0.04 2.79 2.86 3m5pA1 ASN -1 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 3m5pA1 ASN -1 HD22 0.03 0.03 0.09 -0.04 7.74 7.85 3m5pA1 ALA 0 H 0.06 0.17 0.06 -0.55 8.40 8.14 3m5pA1 ALA 0 HA 0.05 0.10 0.34 -0.75 4.34 4.08 3m5pA1 ALA 0 HB3 0.07 0.00 0.12 -0.04 1.41 1.56 3m5pA1 LEU 2 HA -0.00 -0.05 0.05 -0.75 4.35 3.58 3m5pA1 LEU 2 HB2 0.04 0.05 0.16 -0.04 1.64 1.85 3m5pA1 LEU 2 HB3 0.00 -0.06 0.09 -0.04 1.64 1.63 3m5pA1 LEU 2 HG -0.05 -0.11 -0.69 -0.04 1.64 0.75 3m5pA1 LEU 2 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 3m5pA1 LEU 2 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3m5pA1 PHE 3 H 0.03 0.19 0.06 -0.55 8.34 8.06 3m5pA1 PHE 3 HA -0.06 0.07 0.61 -0.75 4.62 4.49 3m5pA1 PHE 3 HB2 -0.10 0.10 0.08 -0.04 3.15 3.19 3m5pA1 PHE 3 HB3 -0.05 0.01 0.04 -0.04 3.06 3.02 3m5pA1 PHE 3 HD2 -0.00 0.02 -0.12 -0.04 7.28 7.13 3m5pA1 PHE 3 HE2 -0.01 0.05 -0.21 -0.04 7.38 7.16 3m5pA1 PHE 3 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 3m5pA1 CYS 4 H -0.04 0.13 -0.04 -0.55 8.50 8.01 3m5pA1 CYS 4 HA -0.15 0.07 0.63 -0.75 4.58 4.38 3m5pA1 CYS 4 HB2 0.24 0.04 0.09 -0.04 2.97 3.30 3m5pA1 CYS 4 HB3 0.01 -0.01 0.20 -0.04 2.97 3.12 3m5pA1 ASP 5 H -0.18 0.26 0.12 -0.55 8.40 8.05 3m5pA1 ASP 5 HA -0.04 0.26 0.80 -0.75 4.63 4.90 3m5pA1 ASP 5 HB2 -0.03 -0.10 0.13 -0.04 2.71 2.68 3m5pA1 ASP 5 HB3 -0.06 0.20 -0.21 -0.04 2.70 2.60 3m5pA1 ASP 6 H -0.02 0.21 0.14 -0.55 8.40 8.19 3m5pA1 ASP 6 HA -0.12 0.13 0.39 -0.75 4.63 4.27 3m5pA1 ASP 6 HB2 0.06 -0.02 0.13 -0.04 2.71 2.83 3m5pA1 ASP 6 HB3 0.08 0.04 0.02 -0.04 2.70 2.80 3m5pA1 SER 7 H 0.01 0.10 -0.15 -0.55 8.46 7.88 3m5pA1 SER 7 HA 0.16 0.08 0.40 -0.75 4.49 4.37 3m5pA1 SER 7 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 3m5pA1 SER 7 HB3 -0.03 0.01 0.09 -0.04 3.93 3.95 3m5pA1 LYS 8 H -0.10 0.17 -0.21 -0.55 8.42 7.73 3m5pA1 LYS 8 HA -0.05 -0.00 0.36 -0.75 4.32 3.88 3m5pA1 LYS 8 HB2 -0.13 0.12 0.13 -0.04 1.87 1.95 3m5pA1 LYS 8 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.77 3m5pA1 LYS 8 HG2 -0.32 -0.06 0.20 -0.04 1.46 1.23 3m5pA1 LYS 8 HG3 -0.61 0.11 0.13 -0.04 1.46 1.05 3m5pA1 LYS 8 HD2 -0.31 -0.01 0.03 -0.04 1.69 1.36 3m5pA1 LYS 8 HD3 -0.21 -0.10 -0.01 -0.04 1.68 1.32 3m5pA1 LYS 8 HE2 -1.17 0.06 0.07 -0.04 2.99 1.92 3m5pA1 LYS 8 HE3 -0.31 -0.08 -0.00 -0.04 2.99 2.56 3m5pA1 LYS 9 H -0.11 0.34 -0.18 -0.55 8.42 7.92 3m5pA1 LYS 9 HA -0.16 0.02 0.38 -0.75 4.32 3.81 3m5pA1 LYS 9 HB2 -0.38 0.04 0.07 -0.04 1.87 1.56 3m5pA1 LYS 9 HB3 -0.23 0.04 0.11 -0.04 1.79 1.67 3m5pA1 LYS 9 HG2 -0.12 -0.06 0.01 -0.04 1.46 1.25 3m5pA1 LYS 9 HG3 -0.16 -0.08 -0.02 -0.04 1.46 1.17 3m5pA1 LYS 9 HD2 -0.08 -0.02 -0.11 -0.04 1.69 1.44 3m5pA1 LYS 9 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.48 3m5pA1 LYS 9 HE2 -0.12 0.03 0.01 -0.04 2.99 2.87 3m5pA1 LYS 9 HE3 -0.08 -0.12 -0.18 -0.04 2.99 2.57 3m5pA1 TYR 10 H 0.01 0.38 -0.33 -0.55 8.29 7.80 3m5pA1 TYR 10 HA -0.01 0.09 0.56 -0.75 4.56 4.45 3m5pA1 TYR 10 HB2 0.00 0.13 0.12 -0.04 3.06 3.27 3m5pA1 TYR 10 HB3 0.03 -0.06 0.01 -0.04 2.98 2.92 3m5pA1 TYR 10 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.01 3m5pA1 TYR 10 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.74 3m5pA1 LEU 11 H 0.08 0.43 -0.13 -0.55 8.37 8.21 3m5pA1 LEU 11 HA 0.10 -0.01 0.43 -0.75 4.35 4.11 3m5pA1 LEU 11 HB2 0.16 0.25 0.18 -0.04 1.64 2.20 3m5pA1 LEU 11 HB3 -0.06 -0.12 0.05 -0.04 1.64 1.48 3m5pA1 LEU 11 HG -0.06 0.24 0.07 -0.04 1.64 1.84 3m5pA1 LEU 11 HD13 -0.25 -0.02 0.02 -0.04 0.93 0.64 3m5pA1 LEU 11 HD23 -0.40 -0.04 -0.02 -0.04 0.89 0.38 3m5pA1 LYS 12 H 0.05 0.34 -0.31 -0.55 8.42 7.95 3m5pA1 LYS 12 HA 0.10 0.00 0.43 -0.75 4.32 4.10 3m5pA1 LYS 12 HB2 -0.31 -0.01 0.10 -0.04 1.87 1.60 3m5pA1 LYS 12 HB3 -0.13 0.27 0.11 -0.04 1.79 2.01 3m5pA1 LYS 12 HG2 -0.12 -0.05 -0.15 -0.04 1.46 1.10 3m5pA1 LYS 12 HG3 -0.50 -0.05 0.05 -0.04 1.46 0.92 3m5pA1 LYS 12 HD2 -0.55 0.11 0.05 -0.04 1.69 1.26 3m5pA1 LYS 12 HD3 -0.23 0.03 0.06 -0.04 1.68 1.50 3m5pA1 LYS 12 HE2 -0.15 -0.06 0.02 -0.04 2.99 2.76 3m5pA1 LYS 12 HE3 -0.42 -0.07 0.03 -0.04 2.99 2.49 3m5pA1 GLU 13 H 0.09 0.43 -0.41 -0.55 8.60 8.17 3m5pA1 GLU 13 HA 0.06 0.08 0.46 -0.75 4.29 4.13 3m5pA1 GLU 13 HB2 0.13 0.14 0.09 -0.04 2.09 2.40 3m5pA1 GLU 13 HB3 0.08 -0.04 0.14 -0.04 1.99 2.13 3m5pA1 GLU 13 HG2 0.09 0.01 0.08 -0.04 2.34 2.47 3m5pA1 GLU 13 HG3 0.23 -0.03 0.08 -0.04 2.34 2.58 3m5pA1 GLN 14 H 0.13 0.48 -0.42 -0.55 8.47 8.11 3m5pA1 GLN 14 HA 0.09 0.06 0.58 -0.75 4.36 4.34 3m5pA1 GLN 14 HB2 0.14 0.08 0.05 -0.04 2.15 2.38 3m5pA1 GLN 14 HB3 0.12 -0.11 0.00 -0.04 2.02 1.99 3m5pA1 GLN 14 HG2 0.24 0.10 0.07 -0.04 2.40 2.77 3m5pA1 GLN 14 HG3 0.28 -0.15 0.06 -0.04 2.39 2.54 3m5pA1 GLN 14 HE21 -0.12 -0.03 -0.01 -0.04 6.97 6.77 3m5pA1 GLN 14 HE22 0.14 0.08 -0.05 -0.04 7.69 7.82 3m5pA1 ASN 15 H 0.10 0.50 -0.27 -0.55 8.53 8.32 3m5pA1 ASN 15 HA 0.11 0.00 0.30 -0.75 4.76 4.41 3m5pA1 ASN 15 HB2 0.06 0.00 -0.22 -0.04 2.88 2.68 3m5pA1 ASN 15 HB3 0.07 0.00 0.11 -0.04 2.79 2.93 3m5pA1 ASN 15 HD21 0.05 -0.04 -0.00 -0.04 7.03 6.99 3m5pA1 ASN 15 HD22 0.05 -0.03 -0.06 -0.04 7.74 7.65 3m5pA1 ILE 16 H 0.14 0.10 -0.15 -0.55 8.25 7.79 3m5pA1 ILE 16 HA 0.08 0.03 0.21 -0.75 4.18 3.75 3m5pA1 ILE 16 HB 0.15 0.04 -0.04 -0.04 1.89 2.00 3m5pA1 ILE 16 HG12 0.14 0.01 -0.18 -0.04 1.49 1.42 3m5pA1 ILE 16 HG13 0.10 -0.03 -0.55 -0.04 1.21 0.68 3m5pA1 ILE 16 HG23 0.07 -0.02 -0.31 -0.04 0.93 0.63 3m5pA1 ILE 16 HD13 0.08 0.00 -0.23 -0.04 0.88 0.69 3m5pA1 ASN 17 H 0.06 0.15 0.15 -0.55 8.53 8.34 3m5pA1 ASN 17 HA 0.06 0.26 0.87 -0.75 4.76 5.19 3m5pA1 ASN 17 HB2 0.05 0.20 0.06 -0.04 2.88 3.15 3m5pA1 ASN 17 HB3 0.04 -0.09 0.21 -0.04 2.79 2.92 3m5pA1 ASN 17 HD21 0.03 0.04 0.04 -0.04 7.03 7.10 3m5pA1 ASN 17 HD22 0.04 0.11 0.04 -0.04 7.74 7.89 3m5pA1 LEU 18 H 0.04 0.34 0.04 -0.55 8.37 8.24 3m5pA1 LEU 18 HA 0.12 0.09 0.34 -0.75 4.35 4.14 3m5pA1 LEU 18 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 3m5pA1 LEU 18 HB3 0.09 0.04 -0.03 -0.04 1.64 1.70 3m5pA1 LEU 18 HG 0.06 -0.01 -0.11 -0.04 1.64 1.54 3m5pA1 LEU 18 HD13 0.02 0.01 -0.25 -0.04 0.93 0.67 3m5pA1 LEU 18 HD23 0.13 -0.03 -0.29 -0.04 0.89 0.65 3m5pA1 LYS 19 H -0.09 0.18 -0.05 -0.55 8.42 7.91 3m5pA1 LYS 19 HA -0.22 0.00 0.42 -0.75 4.32 3.77 3m5pA1 LYS 19 HB2 -0.05 0.00 0.09 -0.04 1.87 1.87 3m5pA1 LYS 19 HB3 -0.03 0.00 -0.00 -0.04 1.79 1.72 3m5pA1 LYS 19 HG2 -0.92 0.03 0.09 -0.04 1.46 0.62 3m5pA1 LYS 19 HG3 -0.39 0.01 0.13 -0.04 1.46 1.17 3m5pA1 LYS 19 HD2 0.06 -0.09 0.04 -0.04 1.69 1.66 3m5pA1 LYS 19 HD3 0.21 0.07 0.09 -0.04 1.68 2.01 3m5pA1 LYS 19 HE2 0.08 0.09 0.10 -0.04 2.99 3.21 3m5pA1 LYS 19 HE3 -0.02 0.08 0.18 -0.04 2.99 3.18 3m5pA1 ASN 20 H 0.03 0.15 -0.29 -0.55 8.53 7.87 3m5pA1 ASN 20 HA 0.05 0.06 0.46 -0.75 4.76 4.58 3m5pA1 ASN 20 HB2 0.04 0.13 0.15 -0.04 2.88 3.16 3m5pA1 ASN 20 HB3 0.04 0.01 0.03 -0.04 2.79 2.82 3m5pA1 ASN 20 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 3m5pA1 ASN 20 HD22 0.04 0.05 0.05 -0.04 7.74 7.84 3m5pA1 GLU 21 H 0.07 0.48 -0.07 -0.55 8.60 8.53 3m5pA1 GLU 21 HA 0.01 0.01 0.54 -0.75 4.29 4.10 3m5pA1 GLU 21 HB2 0.01 0.14 0.19 -0.04 2.09 2.38 3m5pA1 GLU 21 HB3 -0.07 -0.07 0.08 -0.04 1.99 1.89 3m5pA1 GLU 21 HG2 0.04 0.15 0.06 -0.04 2.34 2.55 3m5pA1 GLU 21 HG3 0.02 0.09 0.01 -0.04 2.34 2.43 3m5pA1 PHE 22 H 0.25 0.59 -0.03 -0.55 8.34 8.59 3m5pA1 PHE 22 HA 0.02 0.04 0.49 -0.75 4.62 4.42 3m5pA1 PHE 22 HB2 -0.03 0.10 0.14 -0.04 3.15 3.33 3m5pA1 PHE 22 HB3 0.03 -0.02 -0.01 -0.04 3.06 3.02 3m5pA1 PHE 22 HD2 -0.01 0.12 0.03 -0.04 7.28 7.38 3m5pA1 PHE 22 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 3m5pA1 PHE 22 HZ -0.00 -0.12 -0.32 -0.04 7.32 6.84 3m5pA1 ASP 23 H 0.13 0.38 -0.25 -0.55 8.40 8.11 3m5pA1 ASP 23 HA 0.10 0.00 0.42 -0.75 4.63 4.40 3m5pA1 ASP 23 HB2 0.07 0.00 0.20 -0.04 2.71 2.94 3m5pA1 ASP 23 HB3 0.06 0.00 -0.01 -0.04 2.70 2.71 3m5pA1 LYS 24 H 0.04 0.39 -0.21 -0.55 8.42 8.09 3m5pA1 LYS 24 HA 0.02 0.17 0.67 -0.75 4.32 4.43 3m5pA1 LYS 24 HB2 0.02 -0.04 0.11 -0.04 1.87 1.91 3m5pA1 LYS 24 HB3 0.03 0.03 0.08 -0.04 1.79 1.88 3m5pA1 LYS 24 HG2 0.01 0.10 0.16 -0.04 1.46 1.70 3m5pA1 LYS 24 HG3 0.01 -0.09 -0.18 -0.04 1.46 1.15 3m5pA1 LYS 24 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 3m5pA1 LYS 24 HD3 0.03 0.04 -0.03 -0.04 1.68 1.67 3m5pA1 LYS 24 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.87 3m5pA1 LYS 24 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 3m5pA1 ASP 25 H -0.01 0.61 -0.05 -0.55 8.40 8.40 3m5pA1 ASP 25 HA -0.02 0.11 0.89 -0.75 4.63 4.85 3m5pA1 ASP 25 HB2 -0.03 0.02 0.09 -0.04 2.71 2.75 3m5pA1 ASP 25 HB3 -0.10 0.18 0.26 -0.04 2.70 3.00 3m5pA1 ASP 26 H -0.02 0.28 0.09 -0.55 8.40 8.20 3m5pA1 ASP 26 HA 0.01 0.00 0.43 -0.75 4.63 4.32 3m5pA1 ASP 26 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 3m5pA1 ASP 26 HB3 0.01 0.00 0.07 -0.04 2.70 2.74 3m5pA1 LYS 27 H -0.06 0.09 -0.41 -0.55 8.42 7.49 3m5pA1 LYS 27 HA -0.06 0.00 0.90 -0.75 4.32 4.41 3m5pA1 LYS 27 HB2 -0.09 0.00 0.03 -0.04 1.87 1.77 3m5pA1 LYS 27 HB3 -0.10 0.00 0.14 -0.04 1.79 1.78 3m5pA1 LYS 27 HG2 -0.04 0.00 -0.22 -0.04 1.46 1.16 3m5pA1 LYS 27 HG3 -0.05 0.00 -0.02 -0.04 1.46 1.35 3m5pA1 LYS 27 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.61 3m5pA1 LYS 27 HD3 -0.03 0.08 0.03 -0.04 1.68 1.72 3m5pA1 LYS 27 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 3m5pA1 LYS 27 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 3m5pA1 ARG 28 H -0.13 0.52 -0.22 -0.55 8.46 8.08 3m5pA1 ARG 28 HA -0.26 0.03 0.29 -0.75 4.34 3.65 3m5pA1 ARG 28 HB2 -0.30 0.12 0.12 -0.04 1.90 1.79 3m5pA1 ARG 28 HB3 -0.49 0.02 0.08 -0.04 1.80 1.37 3m5pA1 ARG 28 HG2 -0.46 -0.00 -0.18 -0.04 1.67 0.98 3m5pA1 ARG 28 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 3m5pA1 ARG 28 HD2 -0.34 -0.07 -0.07 -0.04 3.22 2.70 3m5pA1 ARG 28 HD3 -1.72 -0.01 -0.10 -0.04 3.22 1.34 3m5pA1 VAL 29 H -0.06 0.15 -0.20 -0.55 8.24 7.58 3m5pA1 VAL 29 HA -0.01 0.10 0.30 -0.75 4.13 3.77 3m5pA1 VAL 29 HB 0.05 0.00 0.02 -0.04 2.12 2.15 3m5pA1 VAL 29 HG13 0.12 0.01 -0.14 -0.04 0.97 0.92 3m5pA1 VAL 29 HG23 0.22 0.01 -0.03 -0.04 0.95 1.11 3m5pA1 GLU 30 H -0.07 0.03 -0.26 -0.55 8.60 7.75 3m5pA1 GLU 30 HA -0.01 0.07 0.33 -0.75 4.29 3.93 3m5pA1 GLU 30 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 3m5pA1 GLU 30 HB3 -0.08 0.03 0.11 -0.04 1.99 2.00 3m5pA1 GLU 30 HG2 -0.04 0.04 -0.09 -0.04 2.34 2.21 3m5pA1 GLU 30 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 3m5pA1 LYS 31 H -0.28 0.45 -0.24 -0.55 8.42 7.79 3m5pA1 LYS 31 HA -0.26 0.03 0.34 -0.75 4.32 3.68 3m5pA1 LYS 31 HB2 -1.08 0.10 0.07 -0.04 1.87 0.92 3m5pA1 LYS 31 HB3 -1.12 -0.06 -0.04 -0.04 1.79 0.52 3m5pA1 LYS 31 HG2 -0.27 -0.02 -0.00 -0.04 1.46 1.13 3m5pA1 LYS 31 HG3 -0.28 0.05 -0.01 -0.04 1.46 1.18 3m5pA1 LYS 31 HD2 -0.49 0.01 -0.11 -0.04 1.69 1.07 3m5pA1 LYS 31 HD3 -0.44 -0.05 -0.04 -0.04 1.68 1.12 3m5pA1 LYS 31 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.83 3m5pA1 LYS 31 HE3 -0.14 -0.08 -0.09 -0.04 2.99 2.63 3m5pA1 PHE 32 H -0.33 0.37 -0.28 -0.55 8.34 7.54 3m5pA1 PHE 32 HA -0.72 0.17 0.74 -0.75 4.62 4.06 3m5pA1 PHE 32 HB2 -0.41 0.03 0.10 -0.04 3.15 2.83 3m5pA1 PHE 32 HB3 -1.05 -0.05 -0.07 -0.04 3.06 1.85 3m5pA1 PHE 32 HD2 -0.14 0.09 -0.07 -0.04 7.28 7.12 3m5pA1 PHE 32 HE2 -0.03 -0.04 -0.11 -0.04 7.38 7.16 3m5pA1 PHE 32 HZ -0.02 -0.23 -0.33 -0.04 7.32 6.69 3m5pA1 SER 33 H -0.06 0.45 -0.21 -0.55 8.46 8.09 3m5pA1 SER 33 HA -0.02 0.12 0.67 -0.75 4.49 4.51 3m5pA1 SER 33 HB2 -0.10 -0.05 0.07 -0.04 3.95 3.83 3m5pA1 SER 33 HB3 -0.09 -0.10 0.12 -0.04 3.93 3.82 3m5pA1 LEU 34 H 0.19 0.57 0.37 -0.55 8.37 8.96 3m5pA1 LEU 34 HA 0.21 0.18 0.83 -0.75 4.35 4.81 3m5pA1 LEU 34 HB2 0.37 -0.08 -0.03 -0.04 1.64 1.86 3m5pA1 LEU 34 HB3 0.22 0.03 -0.01 -0.04 1.64 1.83 3m5pA1 LEU 34 HG 0.44 -0.01 -0.51 -0.04 1.64 1.52 3m5pA1 LEU 34 HD13 0.23 0.02 -0.35 -0.04 0.93 0.79 3m5pA1 LEU 34 HD23 0.19 0.06 0.12 -0.04 0.89 1.22 3m5pA1 LYS 35 H 0.18 0.28 0.23 -0.55 8.42 8.56 3m5pA1 LYS 35 HA 0.23 0.26 1.08 -0.75 4.32 5.13 3m5pA1 LYS 35 HB2 0.13 -0.02 0.10 -0.04 1.87 2.03 3m5pA1 LYS 35 HB3 0.12 0.07 -0.01 -0.04 1.79 1.93 3m5pA1 LYS 35 HG2 0.31 0.02 -0.06 -0.04 1.46 1.68 3m5pA1 LYS 35 HG3 0.24 -0.05 -0.27 -0.04 1.46 1.34 3m5pA1 LYS 35 HD2 0.06 0.01 -0.04 -0.04 1.69 1.68 3m5pA1 LYS 35 HD3 0.04 -0.00 -0.07 -0.04 1.68 1.61 3m5pA1 LYS 35 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 3m5pA1 LYS 35 HE3 0.07 -0.01 -0.00 -0.04 2.99 3.00 3m5pA1 HIS 36 H 0.15 0.67 0.16 -0.55 8.41 8.84 3m5pA1 HIS 36 HA -0.00 0.15 0.76 -0.75 4.63 4.79 3m5pA1 HIS 36 HB2 -0.36 0.08 0.02 -0.04 3.26 2.96 3m5pA1 HIS 36 HB3 -0.14 -0.04 0.10 -0.04 3.20 3.08 3m5pA1 HIS 36 HD2 -0.04 -0.07 -0.08 -0.04 6.97 6.74 3m5pA1 HIS 36 HE1 0.03 0.09 -0.04 -0.04 7.75 7.79 3m5pA1 GLN 37 H -0.15 0.21 0.05 -0.55 8.47 8.04 3m5pA1 GLN 37 HA -0.10 0.10 0.34 -0.75 4.36 3.95 3m5pA1 GLN 37 HB2 -0.33 0.07 -0.08 -0.04 2.15 1.77 3m5pA1 GLN 37 HB3 -0.07 -0.02 0.17 -0.04 2.02 2.06 3m5pA1 GLN 37 HG2 -0.13 0.07 0.07 -0.04 2.40 2.36 3m5pA1 GLN 37 HG3 -0.60 -0.02 -0.05 -0.04 2.39 1.68 3m5pA1 GLN 37 HE21 0.15 0.01 0.00 -0.04 6.97 7.09 3m5pA1 GLN 37 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 3m5pA1 ASN 38 H 0.01 0.07 0.23 -0.55 8.53 8.29 3m5pA1 ASN 38 HA 0.04 0.00 0.54 -0.75 4.76 4.59 3m5pA1 ASN 38 HB2 0.07 -0.17 0.29 -0.04 2.88 3.03 3m5pA1 ASN 38 HB3 0.03 0.00 0.12 -0.04 2.79 2.90 3m5pA1 ASN 38 HD21 0.22 -0.11 0.01 -0.04 7.03 7.11 3m5pA1 ASN 38 HD22 0.10 -0.02 0.09 -0.04 7.74 7.86 3m5pA1 ILE 39 H 0.08 0.65 -0.32 -0.55 8.25 8.10 3m5pA1 ILE 39 HA 0.15 0.27 1.02 -0.75 4.18 4.87 3m5pA1 ILE 39 HB 0.15 0.06 0.14 -0.04 1.89 2.21 3m5pA1 ILE 39 HG12 0.13 0.03 -0.04 -0.04 1.49 1.57 3m5pA1 ILE 39 HG13 0.13 -0.17 -0.17 -0.04 1.21 0.96 3m5pA1 ILE 39 HG23 0.15 -0.01 -0.24 -0.04 0.93 0.80 3m5pA1 ILE 39 HD13 0.13 0.01 -0.09 -0.04 0.88 0.89 3m5pA1 TYR 40 H 0.26 0.77 0.31 -0.55 8.29 9.08 3m5pA1 TYR 40 HA 0.13 0.20 0.94 -0.75 4.56 5.07 3m5pA1 TYR 40 HB2 0.07 0.00 0.02 -0.04 3.06 3.11 3m5pA1 TYR 40 HB3 0.08 -0.03 0.21 -0.04 2.98 3.20 3m5pA1 TYR 40 HD2 0.05 -0.00 -0.04 -0.04 7.15 7.11 3m5pA1 TYR 40 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.70 3m5pA1 PHE 41 H 0.13 0.85 0.29 -0.55 8.34 9.06 3m5pA1 PHE 41 HA -0.06 0.14 0.93 -0.75 4.62 4.88 3m5pA1 PHE 41 HB2 0.02 -0.05 -0.09 -0.04 3.15 2.99 3m5pA1 PHE 41 HB3 0.04 0.01 0.15 -0.04 3.06 3.22 3m5pA1 PHE 41 HD2 0.09 -0.04 -0.09 -0.04 7.28 7.20 3m5pA1 PHE 41 HE2 -0.20 0.00 -0.14 -0.04 7.38 7.00 3m5pA1 PHE 41 HZ -0.11 0.03 -0.13 -0.04 7.32 7.06 3m5pA1 ASP 42 H -0.39 0.78 0.31 -0.55 8.40 8.56 3m5pA1 ASP 42 HA -0.37 0.19 1.03 -0.75 4.63 4.72 3m5pA1 ASP 42 HB2 -0.67 0.00 0.03 -0.04 2.71 2.03 3m5pA1 ASP 42 HB3 -0.26 0.05 0.29 -0.04 2.70 2.73 3m5pA1 TYR 43 H -0.27 0.58 0.29 -0.55 8.29 8.35 3m5pA1 TYR 43 HA -0.21 0.16 1.02 -0.75 4.56 4.78 3m5pA1 TYR 43 HB2 -0.10 -0.03 0.16 -0.04 3.06 3.05 3m5pA1 TYR 43 HB3 -0.58 -0.04 -0.05 -0.04 2.98 2.27 3m5pA1 TYR 43 HD2 -0.12 -0.04 -0.10 -0.04 7.15 6.85 3m5pA1 TYR 43 HE2 0.17 -0.02 -0.16 -0.04 6.85 6.80 3m5pA1 SER 44 H -0.09 0.06 -0.09 -0.55 8.46 7.78 3m5pA1 SER 44 HA -0.08 0.09 0.29 -0.75 4.49 4.04 3m5pA1 SER 44 HB2 0.05 -0.04 -0.06 -0.04 3.95 3.86 3m5pA1 SER 44 HB3 -0.01 0.10 0.04 -0.04 3.93 4.02 3m5pA1 LYS 45 H 0.08 0.09 -0.21 -0.55 8.42 7.82 3m5pA1 LYS 45 HA 0.25 0.13 0.71 -0.75 4.32 4.65 3m5pA1 LYS 45 HB2 0.06 0.13 0.06 -0.04 1.87 2.09 3m5pA1 LYS 45 HB3 0.04 0.08 0.16 -0.04 1.79 2.03 3m5pA1 LYS 45 HG2 -0.04 -0.01 -0.10 -0.04 1.46 1.27 3m5pA1 LYS 45 HG3 0.03 -0.11 -0.07 -0.04 1.46 1.26 3m5pA1 LYS 45 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.49 3m5pA1 LYS 45 HD3 -0.07 0.16 -0.12 -0.04 1.68 1.61 3m5pA1 LYS 45 HE2 -0.08 0.03 -0.31 -0.04 2.99 2.60 3m5pA1 LYS 45 HE3 -0.17 -0.03 -0.11 -0.04 2.99 2.64 3m5pA1 ASN 46 H 0.06 0.31 -0.40 -0.55 8.53 7.95 3m5pA1 ASN 46 HA 0.18 0.07 0.80 -0.75 4.76 5.06 3m5pA1 ASN 46 HB2 0.11 0.21 0.09 -0.04 2.88 3.26 3m5pA1 ASN 46 HB3 0.21 -0.08 -0.05 -0.04 2.79 2.83 3m5pA1 ASN 46 HD21 0.13 -0.09 -0.17 -0.04 7.03 6.85 3m5pA1 ASN 46 HD22 0.17 0.23 0.11 -0.04 7.74 8.20 3m5pA1 LEU 47 H 0.38 0.14 0.05 -0.55 8.37 8.39 3m5pA1 LEU 47 HA 0.15 0.12 0.36 -0.75 4.35 4.21 3m5pA1 LEU 47 HB2 0.49 -0.03 0.18 -0.04 1.64 2.23 3m5pA1 LEU 47 HB3 0.31 -0.02 0.14 -0.04 1.64 2.03 3m5pA1 LEU 47 HG 0.14 -0.04 -0.03 -0.04 1.64 1.67 3m5pA1 LEU 47 HD13 0.17 0.04 0.08 -0.04 0.93 1.18 3m5pA1 LEU 47 HD23 0.12 0.07 -0.09 -0.04 0.89 0.95 3m5pA1 ILE 48 H -0.02 0.73 0.09 -0.55 8.25 8.50 3m5pA1 ILE 48 HA -0.04 0.10 0.81 -0.75 4.18 4.30 3m5pA1 ILE 48 HB -0.24 -0.08 0.02 -0.04 1.89 1.56 3m5pA1 ILE 48 HG12 -0.29 0.14 -0.16 -0.04 1.49 1.14 3m5pA1 ILE 48 HG13 -0.89 -0.04 -0.34 -0.04 1.21 -0.10 3m5pA1 ILE 48 HG23 -0.11 -0.01 -0.31 -0.04 0.93 0.45 3m5pA1 ILE 48 HD13 -0.37 -0.01 -0.11 -0.04 0.88 0.35 3m5pA1 ASN 49 H -0.05 0.05 0.18 -0.55 8.53 8.16 3m5pA1 ASN 49 HA 0.06 0.25 0.35 -0.75 4.76 4.67 3m5pA1 ASN 49 HB2 0.11 -0.06 0.22 -0.04 2.88 3.11 3m5pA1 ASN 49 HB3 0.06 0.19 0.07 -0.04 2.79 3.08 3m5pA1 ASN 49 HD21 0.15 0.07 0.00 -0.04 7.03 7.21 3m5pA1 ASN 49 HD22 0.09 0.11 0.00 -0.04 7.74 7.90 3m5pA1 ASP 50 H 0.21 0.24 0.13 -0.55 8.40 8.44 3m5pA1 ASP 50 HA 0.27 0.12 0.41 -0.75 4.63 4.68 3m5pA1 ASP 50 HB2 0.12 -0.01 0.16 -0.04 2.71 2.93 3m5pA1 ASP 50 HB3 0.11 0.05 0.00 -0.04 2.70 2.81 3m5pA1 TYR 51 H 0.21 0.13 -0.13 -0.55 8.29 7.95 3m5pA1 TYR 51 HA 0.01 0.09 0.33 -0.75 4.56 4.23 3m5pA1 TYR 51 HB2 0.01 0.06 0.09 -0.04 3.06 3.17 3m5pA1 TYR 51 HB3 0.01 -0.03 0.10 -0.04 2.98 3.02 3m5pA1 TYR 51 HD2 0.00 -0.01 -0.00 -0.04 7.15 7.09 3m5pA1 TYR 51 HE2 -0.00 0.05 -0.04 -0.04 6.85 6.83 3m5pA1 ILE 52 H 0.02 0.03 -0.18 -0.55 8.25 7.57 3m5pA1 ILE 52 HA -0.41 0.10 0.38 -0.75 4.18 3.50 3m5pA1 ILE 52 HB -0.13 -0.20 0.20 -0.04 1.89 1.72 3m5pA1 ILE 52 HG12 -0.13 0.05 0.05 -0.04 1.49 1.42 3m5pA1 ILE 52 HG13 0.02 -0.12 0.06 -0.04 1.21 1.13 3m5pA1 ILE 52 HG23 -0.51 0.05 -0.09 -0.04 0.93 0.35 3m5pA1 ILE 52 HD13 0.07 0.04 -0.01 -0.04 0.88 0.95 3m5pA1 LEU 53 H -0.05 0.57 -0.11 -0.55 8.37 8.24 3m5pA1 LEU 53 HA -0.10 0.07 0.32 -0.75 4.35 3.89 3m5pA1 LEU 53 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 3m5pA1 LEU 53 HB3 0.16 0.04 0.10 -0.04 1.64 1.91 3m5pA1 LEU 53 HG 0.10 -0.09 -0.13 -0.04 1.64 1.48 3m5pA1 LEU 53 HD13 0.02 0.00 -0.02 -0.04 0.93 0.90 3m5pA1 LEU 53 HD23 0.45 0.03 -0.05 -0.04 0.89 1.28 3m5pA1 LYS 54 H 0.02 0.72 -0.04 -0.55 8.42 8.57 3m5pA1 LYS 54 HA 0.03 0.00 0.36 -0.75 4.32 3.96 3m5pA1 LYS 54 HB2 0.04 0.00 0.11 -0.04 1.87 1.98 3m5pA1 LYS 54 HB3 0.04 0.00 0.08 -0.04 1.79 1.87 3m5pA1 LYS 54 HG2 0.09 0.64 0.17 -0.04 1.46 2.32 3m5pA1 LYS 54 HG3 0.07 0.00 0.00 -0.04 1.46 1.49 3m5pA1 LYS 54 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 3m5pA1 LYS 54 HD3 0.09 -0.09 -0.06 -0.04 1.68 1.58 3m5pA1 LYS 54 HE2 0.08 -0.05 0.03 -0.04 2.99 3.01 3m5pA1 LYS 54 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 3m5pA1 SER 55 H -0.16 0.59 -0.25 -0.55 8.46 8.10 3m5pA1 SER 55 HA -0.10 0.00 0.46 -0.75 4.49 4.10 3m5pA1 SER 55 HB2 -0.43 0.00 0.12 -0.04 3.95 3.60 3m5pA1 SER 55 HB3 -0.34 0.00 0.18 -0.04 3.93 3.73 3m5pA1 LEU 56 H -0.16 0.59 -0.05 -0.55 8.37 8.20 3m5pA1 LEU 56 HA -0.06 0.06 0.53 -0.75 4.35 4.13 3m5pA1 LEU 56 HB2 -0.10 0.10 0.16 -0.04 1.64 1.75 3m5pA1 LEU 56 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 3m5pA1 LEU 56 HG -0.33 0.17 0.09 -0.04 1.64 1.53 3m5pA1 LEU 56 HD13 -0.39 -0.01 -0.13 -0.04 0.93 0.36 3m5pA1 LEU 56 HD23 -0.09 -0.00 0.02 -0.04 0.89 0.78 3m5pA1 LEU 57 H -0.02 0.69 -0.06 -0.55 8.37 8.44 3m5pA1 LEU 57 HA 0.04 0.04 0.39 -0.75 4.35 4.07 3m5pA1 LEU 57 HB2 0.04 0.05 0.13 -0.04 1.64 1.82 3m5pA1 LEU 57 HB3 0.08 -0.08 -0.02 -0.04 1.64 1.58 3m5pA1 LEU 57 HG 0.03 0.10 -0.02 -0.04 1.64 1.71 3m5pA1 LEU 57 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 3m5pA1 LEU 57 HD23 0.08 -0.02 -0.22 -0.04 0.89 0.69 3m5pA1 GLU 58 H -0.00 0.57 -0.15 -0.55 8.60 8.47 3m5pA1 GLU 58 HA 0.03 0.00 0.48 -0.75 4.29 4.05 3m5pA1 GLU 58 HB2 -0.02 0.00 0.19 -0.04 2.09 2.22 3m5pA1 GLU 58 HB3 0.00 0.00 0.03 -0.04 1.99 1.98 3m5pA1 GLU 58 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 3m5pA1 GLU 58 HG3 0.01 0.12 0.07 -0.04 2.34 2.50 3m5pA1 SER 59 H -0.00 0.47 -0.21 -0.55 8.46 8.18 3m5pA1 SER 59 HA 0.02 0.00 0.49 -0.75 4.49 4.24 3m5pA1 SER 59 HB2 0.08 0.00 0.22 -0.04 3.95 4.21 3m5pA1 SER 59 HB3 0.12 0.00 0.06 -0.04 3.93 4.07 3m5pA1 ALA 60 H 0.05 0.46 -0.12 -0.55 8.40 8.24 3m5pA1 ALA 60 HA -0.04 0.03 0.45 -0.75 4.34 4.03 3m5pA1 ALA 60 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 3m5pA1 GLU 61 H 0.14 0.55 -0.06 -0.55 8.60 8.69 3m5pA1 GLU 61 HA 0.18 -0.01 0.42 -0.75 4.29 4.11 3m5pA1 GLU 61 HB2 0.05 0.05 0.20 -0.04 2.09 2.35 3m5pA1 GLU 61 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 3m5pA1 GLU 61 HG2 0.17 0.15 0.09 -0.04 2.34 2.71 3m5pA1 GLU 61 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.26 3m5pA1 LYS 62 H 0.05 0.41 -0.17 -0.55 8.42 8.15 3m5pA1 LYS 62 HA 0.02 0.00 0.47 -0.75 4.32 4.06 3m5pA1 LYS 62 HB2 0.02 0.04 0.16 -0.04 1.87 2.05 3m5pA1 LYS 62 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 3m5pA1 LYS 62 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 3m5pA1 LYS 62 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 3m5pA1 LYS 62 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 3m5pA1 LYS 62 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 3m5pA1 LYS 62 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3m5pA1 LYS 62 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 3m5pA1 SER 63 H 0.05 0.26 -0.35 -0.55 8.46 7.88 3m5pA1 SER 63 HA 0.03 0.10 0.47 -0.75 4.49 4.33 3m5pA1 SER 63 HB2 -0.01 -0.06 0.17 -0.04 3.95 4.01 3m5pA1 SER 63 HB3 0.02 0.19 0.18 -0.04 3.93 4.28 3m5pA1 SER 64 H 0.01 0.18 0.15 -0.55 8.46 8.26 3m5pA1 SER 64 HA 0.03 0.20 0.70 -0.75 4.49 4.67 3m5pA1 SER 64 HB2 0.03 -0.06 0.17 -0.04 3.95 4.05 3m5pA1 SER 64 HB3 0.03 0.08 0.13 -0.04 3.93 4.12 3m5pA1 LEU 65 H 0.01 0.22 -0.45 -0.55 8.37 7.61 3m5pA1 LEU 65 HA -0.07 0.01 0.18 -0.75 4.35 3.71 3m5pA1 LEU 65 HB2 -0.15 0.02 0.09 -0.04 1.64 1.56 3m5pA1 LEU 65 HB3 0.03 0.10 0.06 -0.04 1.64 1.79 3m5pA1 LEU 65 HG -0.16 0.01 -0.21 -0.04 1.64 1.24 3m5pA1 LEU 65 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.60 3m5pA1 LEU 65 HD23 -0.74 0.00 -0.02 -0.04 0.89 0.09 3m5pA1 LYS 66 H 0.16 0.26 -0.14 -0.55 8.42 8.15 3m5pA1 LYS 66 HA 0.11 0.07 0.41 -0.75 4.32 4.15 3m5pA1 LYS 66 HB2 -0.03 0.02 0.10 -0.04 1.87 1.93 3m5pA1 LYS 66 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 3m5pA1 LYS 66 HG2 -0.05 -0.01 -0.21 -0.04 1.46 1.16 3m5pA1 LYS 66 HG3 -0.11 0.01 0.03 -0.04 1.46 1.35 3m5pA1 LYS 66 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 3m5pA1 LYS 66 HD3 -0.13 0.01 0.02 -0.04 1.68 1.54 3m5pA1 LYS 66 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 3m5pA1 LYS 66 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.83 3m5pA1 ASP 67 H 0.03 0.20 -0.22 -0.55 8.40 7.86 3m5pA1 ASP 67 HA 0.01 0.06 0.49 -0.75 4.63 4.44 3m5pA1 ASP 67 HB2 0.03 0.12 0.13 -0.04 2.71 2.95 3m5pA1 ASP 67 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.63 3m5pA1 LYS 68 H 0.05 0.53 -0.06 -0.55 8.42 8.39 3m5pA1 LYS 68 HA 0.12 -0.03 0.41 -0.75 4.32 4.07 3m5pA1 LYS 68 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 3m5pA1 LYS 68 HB3 0.21 -0.03 -0.04 -0.04 1.79 1.89 3m5pA1 LYS 68 HG2 0.05 0.05 0.00 -0.04 1.46 1.52 3m5pA1 LYS 68 HG3 -0.00 -0.05 -0.10 -0.04 1.46 1.27 3m5pA1 LYS 68 HD2 0.13 0.00 0.01 -0.04 1.69 1.79 3m5pA1 LYS 68 HD3 0.11 -0.04 0.01 -0.04 1.68 1.72 3m5pA1 LYS 68 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 3m5pA1 LYS 68 HE3 0.05 0.02 0.01 -0.04 2.99 3.04 3m5pA1 ILE 69 H 0.11 0.63 -0.15 -0.55 8.25 8.28 3m5pA1 ILE 69 HA 0.37 -0.00 0.48 -0.75 4.18 4.27 3m5pA1 ILE 69 HB -0.03 0.14 0.15 -0.04 1.89 2.11 3m5pA1 ILE 69 HG12 0.03 -0.08 -0.02 -0.04 1.49 1.39 3m5pA1 ILE 69 HG13 0.05 0.12 0.03 -0.04 1.21 1.37 3m5pA1 ILE 69 HG23 -0.19 -0.00 -0.10 -0.04 0.93 0.59 3m5pA1 ILE 69 HD13 -0.31 -0.00 -0.07 -0.04 0.88 0.45 3m5pA1 LYS 70 H 0.04 0.35 -0.16 -0.55 8.42 8.09 3m5pA1 LYS 70 HA 0.02 0.01 0.42 -0.75 4.32 4.02 3m5pA1 LYS 70 HB2 0.00 0.11 0.18 -0.04 1.87 2.12 3m5pA1 LYS 70 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 3m5pA1 LYS 70 HG2 -0.07 -0.04 0.05 -0.04 1.46 1.36 3m5pA1 LYS 70 HG3 -0.05 0.17 0.13 -0.04 1.46 1.68 3m5pA1 LYS 70 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 3m5pA1 LYS 70 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.56 3m5pA1 LYS 70 HE2 -0.08 -0.00 0.00 -0.04 2.99 2.87 3m5pA1 LYS 70 HE3 -0.06 0.06 -0.03 -0.04 2.99 2.91 3m5pA1 GLN 71 H 0.06 0.54 -0.19 -0.55 8.47 8.33 3m5pA1 GLN 71 HA 0.00 -0.05 0.20 -0.75 4.36 3.76 3m5pA1 GLN 71 HB2 0.08 0.15 0.16 -0.04 2.15 2.50 3m5pA1 GLN 71 HB3 0.03 -0.15 0.07 -0.04 2.02 1.94 3m5pA1 GLN 71 HG2 0.02 -0.09 -0.01 -0.04 2.40 2.28 3m5pA1 GLN 71 HG3 0.03 0.20 0.02 -0.04 2.39 2.61 3m5pA1 GLN 71 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.91 3m5pA1 GLN 71 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 3m5pA1 PHE 73 HA -0.21 -0.16 0.35 -0.75 4.62 3.85 3m5pA1 PHE 73 HB2 -0.12 0.16 0.13 -0.04 3.15 3.28 3m5pA1 PHE 73 HB3 -0.12 -0.08 -0.03 -0.04 3.06 2.79 3m5pA1 PHE 73 HD2 -0.13 0.17 0.06 -0.04 7.28 7.33 3m5pA1 PHE 73 HE2 -0.09 -0.03 -0.02 -0.04 7.38 7.20 3m5pA1 PHE 73 HZ -0.07 -0.04 0.05 -0.04 7.32 7.22 3m5pA1 ASN 74 H -0.01 0.67 -0.64 -0.55 8.53 8.01 3m5pA1 ASN 74 HA -0.06 0.00 0.51 -0.75 4.76 4.46 3m5pA1 ASN 74 HB2 -0.03 0.00 0.02 -0.04 2.88 2.84 3m5pA1 ASN 74 HB3 -0.04 0.00 0.10 -0.04 2.79 2.80 3m5pA1 ASN 74 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.88 3m5pA1 ASN 74 HD22 -0.02 0.00 -0.10 -0.04 7.74 7.58 3m5pA1 GLY 75 H -0.16 0.31 0.03 -0.55 8.43 8.06 3m5pA1 GLY 75 HA2 -0.24 -0.09 0.26 -0.51 4.01 3.43 3m5pA1 GLY 75 HA3 -0.20 0.03 0.44 -0.51 4.01 3.77 3m5pA1 ALA 76 H -0.07 0.44 0.02 -0.55 8.40 8.24 3m5pA1 ALA 76 HA -0.02 0.07 0.50 -0.75 4.34 4.14 3m5pA1 ALA 76 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3m5pA1 LYS 77 H 0.03 0.17 0.01 -0.55 8.42 8.08 3m5pA1 LYS 77 HA 0.05 0.10 0.03 -0.75 4.32 3.75 3m5pA1 LYS 77 HB2 0.08 0.03 0.04 -0.04 1.87 1.98 3m5pA1 LYS 77 HB3 0.14 -0.02 -0.21 -0.04 1.79 1.65 3m5pA1 LYS 77 HG2 0.09 -0.14 -0.38 -0.04 1.46 0.98 3m5pA1 LYS 77 HG3 0.04 0.02 -0.11 -0.04 1.46 1.37 3m5pA1 LYS 77 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 3m5pA1 LYS 77 HD3 0.12 0.09 -0.19 -0.04 1.68 1.66 3m5pA1 LYS 77 HE2 0.06 0.00 0.01 -0.04 2.99 3.03 3m5pA1 LYS 77 HE3 0.11 0.12 0.03 -0.04 2.99 3.21 3m5pA1 ILE 78 H 0.02 0.46 -0.01 -0.55 8.25 8.17 3m5pA1 ILE 78 HA 0.11 0.10 0.29 -0.75 4.18 3.92 3m5pA1 ILE 78 HB 0.16 -0.00 0.08 -0.04 1.89 2.09 3m5pA1 ILE 78 HG12 -0.07 0.08 0.05 -0.04 1.49 1.50 3m5pA1 ILE 78 HG13 0.00 -0.06 -0.21 -0.04 1.21 0.90 3m5pA1 ILE 78 HG23 0.06 0.03 -0.09 -0.04 0.93 0.90 3m5pA1 ILE 78 HD13 0.01 0.02 -0.03 -0.04 0.88 0.83 3m5pA1 ASN 79 H 0.09 0.46 -0.23 -0.55 8.53 8.31 3m5pA1 ASN 79 HA 0.21 -0.00 0.69 -0.75 4.76 4.91 3m5pA1 ASN 79 HB2 0.17 0.03 -0.05 -0.04 2.88 2.98 3m5pA1 ASN 79 HB3 0.12 0.15 0.06 -0.04 2.79 3.09 3m5pA1 ASN 79 HD21 0.05 -0.01 -0.12 -0.04 7.03 6.90 3m5pA1 ASN 79 HD22 0.12 0.09 -0.10 -0.04 7.74 7.82 3m5pA1 SER 80 H 0.15 0.26 0.02 -0.55 8.46 8.34 3m5pA1 SER 80 HA 0.15 0.20 0.04 -0.75 4.49 4.12 3m5pA1 SER 80 HB2 0.13 0.05 0.06 -0.04 3.95 4.15 3m5pA1 SER 80 HB3 0.13 0.08 0.00 -0.04 3.93 4.11 3m5pA1 THR 81 H 0.12 -0.03 -0.12 -0.55 8.28 7.71 3m5pA1 THR 81 HA -0.03 0.27 0.74 -0.75 4.39 4.62 3m5pA1 THR 81 HB 0.33 0.05 0.08 -0.04 4.32 4.74 3m5pA1 THR 81 HG23 0.17 0.02 0.02 -0.04 1.22 1.39 3m5pA1 GLU 82 H 0.09 0.03 -0.24 -0.55 8.60 7.93 3m5pA1 GLU 82 HA 0.16 0.21 0.72 -0.75 4.29 4.63 3m5pA1 GLU 82 HB2 0.08 -0.01 -0.05 -0.04 2.09 2.08 3m5pA1 GLU 82 HB3 0.09 0.02 0.04 -0.04 1.99 2.10 3m5pA1 GLU 82 HG2 0.19 0.07 -0.07 -0.04 2.34 2.50 3m5pA1 GLU 82 HG3 0.09 -0.12 -0.15 -0.04 2.34 2.12 3m5pA1 HIS 83 H -0.08 0.09 -0.32 -0.55 8.41 7.57 3m5pA1 HIS 83 HA 0.10 0.08 0.24 -0.75 4.63 4.29 3m5pA1 HIS 83 HB2 0.10 0.11 0.01 -0.04 3.26 3.44 3m5pA1 HIS 83 HB3 0.08 -0.06 0.14 -0.04 3.20 3.31 3m5pA1 HIS 83 HD2 0.08 -0.03 -0.11 -0.04 6.97 6.86 3m5pA1 HIS 83 HE1 0.06 -0.00 0.05 -0.04 7.75 7.82 3m5pA1 ARG 84 H 0.14 0.46 0.01 -0.55 8.46 8.53 3m5pA1 ARG 84 HA 0.16 0.13 0.85 -0.75 4.34 4.73 3m5pA1 ARG 84 HB2 0.13 -0.09 -0.10 -0.04 1.90 1.80 3m5pA1 ARG 84 HB3 0.17 0.11 -0.12 -0.04 1.80 1.91 3m5pA1 ARG 84 HG2 0.15 -0.03 -0.16 -0.04 1.67 1.59 3m5pA1 ARG 84 HG3 0.13 0.17 -0.54 -0.04 1.67 1.39 3m5pA1 ARG 84 HD2 0.08 -0.05 -0.10 -0.04 3.22 3.11 3m5pA1 ARG 84 HD3 0.11 0.12 -0.14 -0.04 3.22 3.27 3m5pA1 ALA 85 H 0.15 0.08 0.05 -0.55 8.40 8.13 3m5pA1 ALA 85 HA -0.01 0.27 0.62 -0.75 4.34 4.46 3m5pA1 ALA 85 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 3m5pA1 VAL 86 H -0.17 0.31 -0.00 -0.55 8.24 7.83 3m5pA1 VAL 86 HA -0.05 0.18 0.80 -0.75 4.13 4.30 3m5pA1 VAL 86 HB -0.44 0.07 0.12 -0.04 2.12 1.82 3m5pA1 VAL 86 HG13 -1.03 -0.01 -0.05 -0.04 0.97 -0.17 3m5pA1 VAL 86 HG23 -0.23 0.00 -0.27 -0.04 0.95 0.41 3m5pA1 LEU 87 H 0.14 0.67 0.15 -0.55 8.37 8.79 3m5pA1 LEU 87 HA -0.45 0.25 0.82 -0.75 4.35 4.21 3m5pA1 LEU 87 HB2 -0.63 0.01 -0.08 -0.04 1.64 0.90 3m5pA1 LEU 87 HB3 -0.86 -0.06 0.11 -0.04 1.64 0.79 3m5pA1 LEU 87 HG -0.43 -0.11 -0.34 -0.04 1.64 0.72 3m5pA1 LEU 87 HD13 -1.11 0.00 -0.09 -0.04 0.93 -0.31 3m5pA1 LEU 87 HD23 -0.43 0.04 -0.06 -0.04 0.89 0.40 3m5pA1 HIS 88 H -0.10 0.18 -0.00 -0.55 8.41 7.95 3m5pA1 HIS 88 HA 0.23 0.08 0.56 -0.75 4.63 4.74 3m5pA1 HIS 88 HB2 0.16 0.04 0.08 -0.04 3.26 3.50 3m5pA1 HIS 88 HB3 0.25 0.06 0.18 -0.04 3.20 3.64 3m5pA1 HIS 88 HD2 -0.21 0.00 -0.13 -0.04 6.97 6.59 3m5pA1 HIS 88 HE1 -0.79 0.06 -0.07 -0.04 7.75 6.91 3m5pA1 THR 89 H -0.76 0.17 -0.23 -0.55 8.28 6.91 3m5pA1 THR 89 HA -0.26 0.06 0.36 -0.75 4.39 3.80 3m5pA1 THR 89 HB -0.26 0.02 -0.01 -0.04 4.32 4.02 3m5pA1 THR 89 HG23 -0.67 0.02 0.01 -0.04 1.22 0.54 3m5pA1 ALA 90 H -0.26 0.26 -0.33 -0.55 8.40 7.53 3m5pA1 ALA 90 HA -0.11 0.02 0.30 -0.75 4.34 3.80 3m5pA1 ALA 90 HB3 -0.38 0.03 0.03 -0.04 1.41 1.05 3m5pA1 LEU 91 H 0.07 0.35 -0.40 -0.55 8.37 7.84 3m5pA1 LEU 91 HA 0.21 -0.01 0.34 -0.75 4.35 4.13 3m5pA1 LEU 91 HB2 0.25 0.16 0.02 -0.04 1.64 2.03 3m5pA1 LEU 91 HB3 0.39 0.11 -0.16 -0.04 1.64 1.94 3m5pA1 LEU 91 HG 0.45 0.06 0.03 -0.04 1.64 2.14 3m5pA1 LEU 91 HD13 0.49 -0.03 -0.06 -0.04 0.93 1.28 3m5pA1 LEU 91 HD23 0.54 -0.03 -0.04 -0.04 0.89 1.32 3m5pA1 ARG 92 H -0.01 0.35 -0.41 -0.55 8.46 7.83 3m5pA1 ARG 92 HA 0.05 0.19 0.82 -0.75 4.34 4.64 3m5pA1 ARG 92 HB2 -0.05 0.05 0.17 -0.04 1.90 2.02 3m5pA1 ARG 92 HB3 -0.09 -0.05 -0.04 -0.04 1.80 1.58 3m5pA1 ARG 92 HG2 -0.07 0.22 -0.08 -0.04 1.67 1.70 3m5pA1 ARG 92 HG3 -0.19 -0.12 -0.13 -0.04 1.67 1.18 3m5pA1 ARG 92 HD2 -1.09 -0.08 -0.07 -0.04 3.22 1.94 3m5pA1 ARG 92 HD3 -0.39 0.19 -0.02 -0.04 3.22 2.96 3m5pA1 ASP 93 H 0.00 0.37 -0.24 -0.55 8.40 7.99 3m5pA1 ASP 93 HA 0.07 -0.03 0.36 -0.75 4.63 4.27 3m5pA1 ASP 93 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 3m5pA1 ASP 93 HB3 -0.04 0.11 0.12 -0.04 2.70 2.84 3m5pA1 LEU 94 H -1.01 0.06 0.22 -0.55 8.37 7.11 3m5pA1 LEU 94 HA -0.24 0.22 0.80 -0.75 4.35 4.38 3m5pA1 LEU 94 HB2 -1.36 -0.02 0.04 -0.04 1.64 0.26 3m5pA1 LEU 94 HB3 -0.34 0.02 0.11 -0.04 1.64 1.39 3m5pA1 LEU 94 HG -0.29 0.16 -0.31 -0.04 1.64 1.17 3m5pA1 LEU 94 HD13 -0.05 -0.03 0.00 -0.04 0.93 0.82 3m5pA1 LEU 94 HD23 -0.08 0.01 0.01 -0.04 0.89 0.79 3m5pA1 SER 95 H -0.22 -0.01 0.10 -0.55 8.46 7.79 3m5pA1 SER 95 HA -0.04 0.18 0.55 -0.75 4.49 4.43 3m5pA1 SER 95 HB2 0.04 0.09 0.07 -0.04 3.95 4.10 3m5pA1 SER 95 HB3 0.16 0.01 0.11 -0.04 3.93 4.17 3m5pA1 SER 96 H -0.07 0.01 -0.24 -0.55 8.46 7.62 3m5pA1 SER 96 HA -0.04 -0.02 0.18 -0.75 4.49 3.85 3m5pA1 SER 96 HB2 -0.03 0.22 0.02 -0.04 3.95 4.12 3m5pA1 SER 96 HB3 -0.03 -0.05 0.12 -0.04 3.93 3.93 3m5pA1 THR 97 H -0.02 -0.11 -0.45 -0.55 8.28 7.15 3m5pA1 THR 97 HA -0.02 0.14 0.37 -0.75 4.39 4.13 3m5pA1 THR 97 HB -0.03 0.10 0.04 -0.04 4.32 4.39 3m5pA1 THR 97 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.11 3m5pA1 PRO 98 HA -0.04 -0.02 0.37 -0.51 4.44 4.25 3m5pA1 PRO 98 HB2 -0.03 0.02 0.04 -0.04 2.28 2.26 3m5pA1 PRO 98 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.01 3m5pA1 PRO 98 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 3m5pA1 PRO 98 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 3m5pA1 PRO 98 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 3m5pA1 PRO 98 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 3m5pA1 LEU 99 H -0.06 0.07 0.09 -0.55 8.37 7.92 3m5pA1 LEU 99 HA -0.09 0.21 0.68 -0.75 4.35 4.40 3m5pA1 LEU 99 HB2 -0.10 0.19 -0.26 -0.04 1.64 1.43 3m5pA1 LEU 99 HB3 -0.14 -0.21 0.11 -0.04 1.64 1.37 3m5pA1 LEU 99 HG -0.24 -0.15 -0.20 -0.04 1.64 1.01 3m5pA1 LEU 99 HD13 -0.15 0.02 -0.09 -0.04 0.93 0.67 3m5pA1 LEU 99 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.53 3m5pA1 ILE 100 H -0.08 0.38 0.09 -0.55 8.25 8.09 3m5pA1 ILE 100 HA -0.06 0.23 1.03 -0.75 4.18 4.62 3m5pA1 ILE 100 HB -0.03 0.05 0.10 -0.04 1.89 1.97 3m5pA1 ILE 100 HG12 -0.03 -0.03 -0.11 -0.04 1.49 1.29 3m5pA1 ILE 100 HG13 -0.04 -0.16 -0.34 -0.04 1.21 0.63 3m5pA1 ILE 100 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 3m5pA1 ILE 100 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.79 3m5pA1 VAL 101 H -0.07 0.61 0.25 -0.55 8.24 8.48 3m5pA1 VAL 101 HA -0.06 0.20 0.87 -0.75 4.13 4.39 3m5pA1 VAL 101 HB -0.28 -0.06 0.03 -0.04 2.12 1.77 3m5pA1 VAL 101 HG13 -0.11 0.01 -0.04 -0.04 0.97 0.78 3m5pA1 VAL 101 HG23 -0.23 0.02 -0.26 -0.04 0.95 0.44 3m5pA1 ASP 102 H 0.02 0.25 0.15 -0.55 8.40 8.26 3m5pA1 ASP 102 HA 0.06 0.00 0.35 -0.75 4.63 4.29 3m5pA1 ASP 102 HB2 0.18 0.00 -0.10 -0.04 2.71 2.76 3m5pA1 ASP 102 HB3 0.14 0.00 0.25 -0.04 2.70 3.05 3m5pA1 GLY 103 H 0.03 0.11 -0.31 -0.55 8.43 7.71 3m5pA1 GLY 103 HA2 0.03 0.04 0.20 -0.51 4.01 3.77 3m5pA1 GLY 103 HA3 0.05 0.13 0.35 -0.51 4.01 4.03 3m5pA1 GLN 104 H 0.05 0.43 -0.51 -0.55 8.47 7.90 3m5pA1 GLN 104 HA 0.06 0.20 0.99 -0.75 4.36 4.86 3m5pA1 GLN 104 HB2 0.11 0.05 0.02 -0.04 2.15 2.29 3m5pA1 GLN 104 HB3 0.10 -0.04 -0.07 -0.04 2.02 1.97 3m5pA1 GLN 104 HG2 0.13 0.05 -0.11 -0.04 2.40 2.43 3m5pA1 GLN 104 HG3 0.15 0.18 -0.16 -0.04 2.39 2.52 3m5pA1 GLN 104 HE21 0.32 -0.04 -0.01 -0.04 6.97 7.20 3m5pA1 GLN 104 HE22 0.19 0.04 -0.02 -0.04 7.69 7.86 3m5pA1 ASP 105 H 0.03 0.22 0.13 -0.55 8.40 8.24 3m5pA1 ASP 105 HA -0.04 0.21 0.81 -0.75 4.63 4.86 3m5pA1 ASP 105 HB2 0.00 0.13 0.14 -0.04 2.71 2.94 3m5pA1 ASP 105 HB3 0.01 -0.04 0.25 -0.04 2.70 2.88 3m5pA1 ILE 106 H -0.11 0.77 0.36 -0.55 8.25 8.72 3m5pA1 ILE 106 HA -0.18 0.01 0.19 -0.75 4.18 3.44 3m5pA1 ILE 106 HB -0.26 0.10 0.11 -0.04 1.89 1.79 3m5pA1 ILE 106 HG12 -0.23 0.08 0.00 -0.04 1.49 1.31 3m5pA1 ILE 106 HG13 -0.53 0.03 -0.08 -0.04 1.21 0.59 3m5pA1 ILE 106 HG23 -0.54 0.00 -0.08 -0.04 0.93 0.27 3m5pA1 ILE 106 HD13 -0.26 -0.02 -0.08 -0.04 0.88 0.48 3m5pA1 ARG 107 H -0.08 0.18 -0.11 -0.55 8.46 7.89 3m5pA1 ARG 107 HA -0.06 0.15 0.31 -0.75 4.34 3.99 3m5pA1 ARG 107 HB2 -0.03 -0.04 0.01 -0.04 1.90 1.81 3m5pA1 ARG 107 HB3 -0.03 0.06 -0.01 -0.04 1.80 1.78 3m5pA1 ARG 107 HG2 -0.07 -0.08 0.06 -0.04 1.67 1.54 3m5pA1 ARG 107 HG3 -0.04 0.18 -0.12 -0.04 1.67 1.65 3m5pA1 ARG 107 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 3m5pA1 ARG 107 HD3 -0.09 -0.10 -0.09 -0.04 3.22 2.89 3m5pA1 GLN 108 H -0.01 0.09 -0.21 -0.55 8.47 7.79 3m5pA1 GLN 108 HA 0.03 0.00 0.45 -0.75 4.36 4.09 3m5pA1 GLN 108 HB2 0.03 0.06 0.15 -0.04 2.15 2.35 3m5pA1 GLN 108 HB3 0.05 0.00 0.02 -0.04 2.02 2.05 3m5pA1 GLN 108 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 3m5pA1 GLN 108 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 3m5pA1 GLN 108 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 3m5pA1 GLN 108 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3m5pA1 GLU 109 H 0.01 0.56 -0.15 -0.55 8.60 8.48 3m5pA1 GLU 109 HA 0.22 0.02 0.28 -0.75 4.29 4.06 3m5pA1 GLU 109 HB2 -0.17 0.09 0.10 -0.04 2.09 2.07 3m5pA1 GLU 109 HB3 0.13 -0.02 -0.05 -0.04 1.99 2.02 3m5pA1 GLU 109 HG2 0.08 0.12 -0.00 -0.04 2.34 2.50 3m5pA1 GLU 109 HG3 0.07 -0.04 -0.15 -0.04 2.34 2.18 3m5pA1 VAL 110 H -0.04 0.66 -0.09 -0.55 8.24 8.21 3m5pA1 VAL 110 HA 0.26 -0.01 0.40 -0.75 4.13 4.02 3m5pA1 VAL 110 HB 0.01 0.09 0.16 -0.04 2.12 2.33 3m5pA1 VAL 110 HG13 0.15 0.03 -0.06 -0.04 0.97 1.05 3m5pA1 VAL 110 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.74 3m5pA1 THR 111 H 0.08 0.51 -0.10 -0.55 8.28 8.22 3m5pA1 THR 111 HA 0.12 0.04 0.40 -0.75 4.39 4.20 3m5pA1 THR 111 HB 0.06 0.03 0.16 -0.04 4.32 4.53 3m5pA1 THR 111 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.15 3m5pA1 LYS 112 H 0.13 0.63 -0.14 -0.55 8.42 8.49 3m5pA1 LYS 112 HA 0.08 0.02 0.40 -0.75 4.32 4.07 3m5pA1 LYS 112 HB2 0.09 0.02 0.12 -0.04 1.87 2.06 3m5pA1 LYS 112 HB3 0.16 0.11 0.17 -0.04 1.79 2.19 3m5pA1 LYS 112 HG2 0.10 -0.04 -0.26 -0.04 1.46 1.21 3m5pA1 LYS 112 HG3 0.07 -0.03 0.02 -0.04 1.46 1.47 3m5pA1 LYS 112 HD2 0.06 0.01 -0.01 -0.04 1.69 1.72 3m5pA1 LYS 112 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.72 3m5pA1 LYS 112 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 3m5pA1 LYS 112 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 3m5pA1 GLU 113 H 0.27 0.54 -0.11 -0.55 8.60 8.75 3m5pA1 GLU 113 HA 0.14 0.00 0.46 -0.75 4.29 4.14 3m5pA1 GLU 113 HB2 0.43 0.00 0.16 -0.04 2.09 2.64 3m5pA1 GLU 113 HB3 0.16 0.00 0.09 -0.04 1.99 2.20 3m5pA1 GLU 113 HG2 0.43 0.21 0.13 -0.04 2.34 3.07 3m5pA1 GLU 113 HG3 -0.08 0.02 0.06 -0.04 2.34 2.29 3m5pA1 LYS 114 H 0.22 0.65 -0.11 -0.55 8.42 8.63 3m5pA1 LYS 114 HA 0.20 0.02 0.47 -0.75 4.32 4.25 3m5pA1 LYS 114 HB2 0.18 0.14 0.17 -0.04 1.87 2.32 3m5pA1 LYS 114 HB3 0.27 -0.08 -0.02 -0.04 1.79 1.92 3m5pA1 LYS 114 HG2 0.46 -0.04 0.03 -0.04 1.46 1.86 3m5pA1 LYS 114 HG3 0.31 0.09 0.08 -0.04 1.46 1.90 3m5pA1 LYS 114 HD2 0.25 0.17 0.02 -0.04 1.69 2.09 3m5pA1 LYS 114 HD3 0.20 -0.03 -0.07 -0.04 1.68 1.73 3m5pA1 LYS 114 HE2 0.33 -0.07 -0.02 -0.04 2.99 3.19 3m5pA1 LYS 114 HE3 0.34 -0.04 -0.01 -0.04 2.99 3.23 3m5pA1 GLN 115 H 0.06 0.61 -0.11 -0.55 8.47 8.49 3m5pA1 GLN 115 HA -0.10 0.00 0.49 -0.75 4.36 4.00 3m5pA1 GLN 115 HB2 0.02 0.00 0.13 -0.04 2.15 2.26 3m5pA1 GLN 115 HB3 0.03 0.00 0.16 -0.04 2.02 2.17 3m5pA1 GLN 115 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 3m5pA1 GLN 115 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.22 3m5pA1 GLN 115 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 3m5pA1 GLN 115 HE22 0.00 0.04 0.01 -0.04 7.69 7.71 3m5pA1 ARG 116 H 0.05 0.49 -0.16 -0.55 8.46 8.29 3m5pA1 ARG 116 HA 0.05 0.04 0.47 -0.75 4.34 4.15 3m5pA1 ARG 116 HB2 0.15 0.07 0.19 -0.04 1.90 2.27 3m5pA1 ARG 116 HB3 0.20 0.02 0.02 -0.04 1.80 2.00 3m5pA1 ARG 116 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 3m5pA1 ARG 116 HG3 0.05 0.21 0.09 -0.04 1.67 1.98 3m5pA1 ARG 116 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 3m5pA1 ARG 116 HD3 0.00 -0.07 0.03 -0.04 3.22 3.14 3m5pA1 VAL 117 H 0.02 0.56 -0.05 -0.55 8.24 8.21 3m5pA1 VAL 117 HA -0.23 0.06 0.49 -0.75 4.13 3.70 3m5pA1 VAL 117 HB -0.03 0.06 0.14 -0.04 2.12 2.25 3m5pA1 VAL 117 HG13 -0.24 -0.01 -0.12 -0.04 0.97 0.56 3m5pA1 VAL 117 HG23 -0.06 0.04 0.03 -0.04 0.95 0.92 3m5pA1 LYS 118 H -0.44 0.72 -0.08 -0.55 8.42 8.06 3m5pA1 LYS 118 HA -0.54 -0.04 0.32 -0.75 4.32 3.30 3m5pA1 LYS 118 HB2 -1.39 0.04 0.10 -0.04 1.87 0.58 3m5pA1 LYS 118 HB3 -0.38 0.10 0.18 -0.04 1.79 1.65 3m5pA1 LYS 118 HG2 -0.16 0.00 -0.17 -0.04 1.46 1.09 3m5pA1 LYS 118 HG3 -0.22 -0.12 0.04 -0.04 1.46 1.12 3m5pA1 LYS 118 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.51 3m5pA1 LYS 118 HD3 -0.16 0.03 -0.02 -0.04 1.68 1.50 3m5pA1 LYS 118 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 3m5pA1 LYS 118 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 3m5pA1 GLU 119 H -0.12 0.56 -0.20 -0.55 8.60 8.30 3m5pA1 GLU 119 HA -0.04 0.00 0.41 -0.75 4.29 3.91 3m5pA1 GLU 119 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 3m5pA1 GLU 119 HB3 0.03 0.00 0.01 -0.04 1.99 1.98 3m5pA1 GLU 119 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3m5pA1 GLU 119 HG3 -0.04 0.04 0.09 -0.04 2.34 2.38 3m5pA1 LEU 120 H -0.05 0.58 -0.17 -0.55 8.37 8.18 3m5pA1 LEU 120 HA 0.09 0.04 0.46 -0.75 4.35 4.18 3m5pA1 LEU 120 HB2 0.02 0.05 0.11 -0.04 1.64 1.78 3m5pA1 LEU 120 HB3 -0.26 0.09 0.18 -0.04 1.64 1.61 3m5pA1 LEU 120 HG -0.14 -0.02 -0.32 -0.04 1.64 1.12 3m5pA1 LEU 120 HD13 -0.26 -0.00 -0.03 -0.04 0.93 0.60 3m5pA1 LEU 120 HD23 -0.43 -0.00 -0.10 -0.04 0.89 0.32 3m5pA1 VAL 121 H -0.28 0.68 -0.06 -0.55 8.24 8.02 3m5pA1 VAL 121 HA -0.35 0.08 0.32 -0.75 4.13 3.42 3m5pA1 VAL 121 HB -0.20 0.03 0.07 -0.04 2.12 1.98 3m5pA1 VAL 121 HG13 -0.14 -0.00 -0.21 -0.04 0.97 0.58 3m5pA1 VAL 121 HG23 -0.94 0.03 -0.15 -0.04 0.95 -0.16 3m5pA1 GLU 122 H -0.07 0.59 -0.11 -0.55 8.60 8.46 3m5pA1 GLU 122 HA 0.02 0.00 0.46 -0.75 4.29 4.01 3m5pA1 GLU 122 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 3m5pA1 GLU 122 HB3 0.02 0.00 0.03 -0.04 1.99 2.00 3m5pA1 GLU 122 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 3m5pA1 GLU 122 HG3 -0.04 0.26 0.12 -0.04 2.34 2.64 3m5pA1 LYS 123 H 0.05 0.61 -0.15 -0.55 8.42 8.37 3m5pA1 LYS 123 HA 0.11 0.00 0.44 -0.75 4.32 4.12 3m5pA1 LYS 123 HB2 0.14 0.00 0.13 -0.04 1.87 2.10 3m5pA1 LYS 123 HB3 0.23 0.14 0.19 -0.04 1.79 2.31 3m5pA1 LYS 123 HG2 0.38 -0.08 -0.18 -0.04 1.46 1.55 3m5pA1 LYS 123 HG3 0.16 -0.06 -0.06 -0.04 1.46 1.46 3m5pA1 LYS 123 HD2 0.18 0.00 -0.05 -0.04 1.69 1.78 3m5pA1 LYS 123 HD3 0.56 0.03 -0.04 -0.04 1.68 2.19 3m5pA1 LYS 123 HE2 0.00 0.01 -0.10 -0.04 2.99 2.86 3m5pA1 LYS 123 HE3 0.03 0.02 -0.17 -0.04 2.99 2.83 3m5pA1 VAL 124 H 0.10 0.61 -0.11 -0.55 8.24 8.30 3m5pA1 VAL 124 HA 0.16 0.08 0.53 -0.75 4.13 4.16 3m5pA1 VAL 124 HB 0.23 0.04 0.13 -0.04 2.12 2.48 3m5pA1 VAL 124 HG13 -0.14 0.01 -0.15 -0.04 0.97 0.65 3m5pA1 VAL 124 HG23 -0.38 0.02 -0.02 -0.04 0.95 0.52 3m5pA1 VAL 125 H 0.09 0.58 0.03 -0.55 8.24 8.40 3m5pA1 VAL 125 HA 0.06 0.18 0.43 -0.75 4.13 4.05 3m5pA1 VAL 125 HB 0.06 -0.10 0.16 -0.04 2.12 2.20 3m5pA1 VAL 125 HG13 0.05 0.03 -0.01 -0.04 0.97 1.00 3m5pA1 VAL 125 HG23 0.10 0.02 0.07 -0.04 0.95 1.10 3m5pA1 SER 126 H 0.07 0.40 -0.16 -0.55 8.46 8.22 3m5pA1 SER 126 HA 0.05 0.09 0.51 -0.75 4.49 4.39 3m5pA1 SER 126 HB2 0.05 -0.03 0.10 -0.04 3.95 4.02 3m5pA1 SER 126 HB3 0.05 -0.01 0.14 -0.04 3.93 4.07 3m5pA1 GLY 127 H 0.09 0.26 -0.45 -0.55 8.43 7.79 3m5pA1 GLY 127 HA2 0.10 0.11 0.34 -0.51 4.01 4.05 3m5pA1 GLY 127 HA3 0.07 0.11 0.62 -0.51 4.01 4.30 3m5pA1 ARG 128 H 0.10 0.12 -0.02 -0.55 8.46 8.11 3m5pA1 ARG 128 HA 0.06 0.00 0.61 -0.75 4.34 4.26 3m5pA1 ARG 128 HB2 0.10 0.00 0.13 -0.04 1.90 2.09 3m5pA1 ARG 128 HB3 0.05 0.00 0.04 -0.04 1.80 1.85 3m5pA1 ARG 128 HG2 0.04 0.06 -0.05 -0.04 1.67 1.69 3m5pA1 ARG 128 HG3 0.06 0.01 -0.07 -0.04 1.67 1.64 3m5pA1 ARG 128 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.20 3m5pA1 ARG 128 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 3m5pA1 TRP 129 H 0.28 0.40 -0.08 -0.55 7.97 8.02 3m5pA1 TRP 129 HA 0.01 0.06 0.58 -0.75 4.62 4.52 3m5pA1 TRP 129 HB2 0.03 -0.15 -0.14 -0.04 3.23 2.93 3m5pA1 TRP 129 HB3 0.03 -0.01 -0.04 -0.04 3.23 3.17 3m5pA1 TRP 129 HD1 -0.03 -0.05 -0.61 -0.04 7.22 6.50 3m5pA1 TRP 129 HE1 -0.09 0.54 -0.01 -0.04 10.20 10.60 3m5pA1 TRP 129 HE3 0.03 -0.09 -0.04 -0.04 7.59 7.45 3m5pA1 TRP 129 HZ2 0.13 0.04 -0.20 -0.04 7.44 7.38 3m5pA1 TRP 129 HZ3 -0.02 -0.06 -0.02 -0.04 7.13 6.98 3m5pA1 TRP 129 HH2 0.04 -0.01 -0.02 -0.04 7.19 7.15 3m5pA1 ARG 130 H -0.19 0.16 0.12 -0.55 8.46 7.99 3m5pA1 ARG 130 HA 0.18 0.25 0.84 -0.75 4.34 4.85 3m5pA1 ARG 130 HB2 -0.03 -0.06 -0.03 -0.04 1.90 1.73 3m5pA1 ARG 130 HB3 0.05 -0.11 -0.25 -0.04 1.80 1.45 3m5pA1 ARG 130 HG2 0.03 0.00 -0.44 -0.04 1.67 1.22 3m5pA1 ARG 130 HG3 0.01 -0.03 -0.12 -0.04 1.67 1.49 3m5pA1 ARG 130 HD2 0.06 0.01 -0.54 -0.04 3.22 2.71 3m5pA1 ARG 130 HD3 0.10 0.06 -0.31 -0.04 3.22 3.03 3m5pA1 GLY 131 H 0.16 0.71 0.20 -0.55 8.43 8.95 3m5pA1 GLY 131 HA2 -0.19 0.20 0.58 -0.51 4.01 4.09 3m5pA1 GLY 131 HA3 0.27 0.18 0.41 -0.51 4.01 4.36 3m5pA1 PHE 132 H 0.66 0.19 0.18 -0.55 8.34 8.82 3m5pA1 PHE 132 HA -0.06 0.12 0.30 -0.75 4.62 4.24 3m5pA1 PHE 132 HB2 -0.15 0.03 0.19 -0.04 3.15 3.19 3m5pA1 PHE 132 HB3 -0.65 0.01 0.12 -0.04 3.06 2.50 3m5pA1 PHE 132 HD2 -0.31 0.05 -0.05 -0.04 7.28 6.92 3m5pA1 PHE 132 HE2 -0.06 0.04 -0.08 -0.04 7.38 7.23 3m5pA1 PHE 132 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.14 3m5pA1 SER 133 H 0.38 0.06 -0.17 -0.55 8.46 8.18 3m5pA1 SER 133 HA -0.01 0.19 0.68 -0.75 4.49 4.59 3m5pA1 SER 133 HB2 0.12 0.05 0.14 -0.04 3.95 4.22 3m5pA1 SER 133 HB3 0.36 -0.02 0.05 -0.04 3.93 4.29 3m5pA1 GLY 134 H 0.06 0.46 -0.49 -0.55 8.43 7.91 3m5pA1 GLY 134 HA2 -0.00 0.08 0.21 -0.51 4.01 3.78 3m5pA1 GLY 134 HA3 -0.00 0.09 0.49 -0.51 4.01 4.08 3m5pA1 LYS 135 H 0.12 -0.06 -0.18 -0.55 8.42 7.74 3m5pA1 LYS 135 HA 0.06 0.17 0.72 -0.75 4.32 4.51 3m5pA1 LYS 135 HB2 0.12 0.05 -0.04 -0.04 1.87 1.96 3m5pA1 LYS 135 HB3 0.07 0.09 0.00 -0.04 1.79 1.92 3m5pA1 LYS 135 HG2 0.05 0.05 -0.08 -0.04 1.46 1.44 3m5pA1 LYS 135 HG3 0.08 -0.02 -0.22 -0.04 1.46 1.25 3m5pA1 LYS 135 HD2 0.07 -0.09 -0.10 -0.04 1.69 1.53 3m5pA1 LYS 135 HD3 0.05 0.03 -0.07 -0.04 1.68 1.65 3m5pA1 LYS 135 HE2 0.04 0.03 -0.04 -0.04 2.99 2.97 3m5pA1 LYS 135 HE3 0.05 0.03 -0.05 -0.04 2.99 2.98 3m5pA1 LYS 136 H 0.06 0.09 0.18 -0.55 8.42 8.20 3m5pA1 LYS 136 HA 0.10 0.15 0.61 -0.75 4.32 4.43 3m5pA1 LYS 136 HB2 0.06 0.01 0.17 -0.04 1.87 2.07 3m5pA1 LYS 136 HB3 0.05 -0.07 0.13 -0.04 1.79 1.86 3m5pA1 LYS 136 HG2 0.05 0.22 -0.07 -0.04 1.46 1.62 3m5pA1 LYS 136 HG3 0.07 -0.00 0.14 -0.04 1.46 1.62 3m5pA1 LYS 136 HD2 0.05 -0.07 0.03 -0.04 1.69 1.66 3m5pA1 LYS 136 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.63 3m5pA1 LYS 136 HE2 0.06 -0.02 -0.18 -0.04 2.99 2.81 3m5pA1 LYS 136 HE3 0.04 -0.06 -0.06 -0.04 2.99 2.87 3m5pA1 ILE 137 H 0.10 0.20 0.22 -0.55 8.25 8.22 3m5pA1 ILE 137 HA 0.07 0.03 0.54 -0.75 4.18 4.06 3m5pA1 ILE 137 HB -0.03 0.03 0.07 -0.04 1.89 1.92 3m5pA1 ILE 137 HG12 0.19 0.09 -0.04 -0.04 1.49 1.69 3m5pA1 ILE 137 HG13 -0.11 -0.06 -0.14 -0.04 1.21 0.86 3m5pA1 ILE 137 HG23 -0.14 -0.02 -0.19 -0.04 0.93 0.54 3m5pA1 ILE 137 HD13 0.16 0.01 -0.34 -0.04 0.88 0.66 3m5pA1 THR 138 H 0.02 0.61 0.46 -0.55 8.28 8.82 3m5pA1 THR 138 HA 0.00 0.26 0.94 -0.75 4.39 4.83 3m5pA1 THR 138 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 3m5pA1 THR 138 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 3m5pA1 ASP 139 H -0.03 0.36 0.39 -0.55 8.40 8.58 3m5pA1 ASP 139 HA -0.01 0.28 1.10 -0.75 4.63 5.24 3m5pA1 ASP 139 HB2 0.01 -0.07 0.04 -0.04 2.71 2.65 3m5pA1 ASP 139 HB3 0.08 0.01 -0.05 -0.04 2.70 2.70 3m5pA1 ILE 140 H -0.09 0.78 0.42 -0.55 8.25 8.80 3m5pA1 ILE 140 HA -0.29 0.30 0.98 -0.75 4.18 4.41 3m5pA1 ILE 140 HB -0.32 -0.06 0.06 -0.04 1.89 1.54 3m5pA1 ILE 140 HG12 -0.39 0.02 -0.31 -0.04 1.49 0.77 3m5pA1 ILE 140 HG13 -0.83 -0.05 -0.15 -0.04 1.21 0.14 3m5pA1 ILE 140 HG23 -0.41 -0.02 -0.18 -0.04 0.93 0.28 3m5pA1 ILE 140 HD13 -0.95 0.03 -0.12 -0.04 0.88 -0.21 3m5pA1 VAL 141 H -0.20 0.68 0.31 -0.55 8.24 8.47 3m5pA1 VAL 141 HA -0.17 0.21 1.08 -0.75 4.13 4.49 3m5pA1 VAL 141 HB -0.18 -0.03 0.06 -0.04 2.12 1.93 3m5pA1 VAL 141 HG13 -0.18 -0.02 -0.25 -0.04 0.97 0.48 3m5pA1 VAL 141 HG23 -0.23 0.00 -0.30 -0.04 0.95 0.39 3m5pA1 ASN 142 H -0.34 0.68 0.33 -0.55 8.53 8.66 3m5pA1 ASN 142 HA -0.09 0.10 0.90 -0.75 4.76 4.91 3m5pA1 ASN 142 HB2 -0.21 0.01 0.09 -0.04 2.88 2.73 3m5pA1 ASN 142 HB3 -0.10 -0.07 0.20 -0.04 2.79 2.78 3m5pA1 ASN 142 HD21 0.08 0.33 -0.00 -0.04 7.03 7.39 3m5pA1 ASN 142 HD22 0.19 -0.13 -0.12 -0.04 7.74 7.64 3m5pA1 ILE 143 H -0.03 0.76 0.42 -0.55 8.25 8.85 3m5pA1 ILE 143 HA -0.03 0.26 0.98 -0.75 4.18 4.64 3m5pA1 ILE 143 HB -0.01 -0.03 0.28 -0.04 1.89 2.09 3m5pA1 ILE 143 HG12 -0.07 -0.01 -0.17 -0.04 1.49 1.21 3m5pA1 ILE 143 HG13 -0.05 0.10 -0.22 -0.04 1.21 1.00 3m5pA1 ILE 143 HG23 -0.04 -0.04 -0.14 -0.04 0.93 0.66 3m5pA1 ILE 143 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 3m5pA1 GLY 144 H -0.01 0.78 0.35 -0.55 8.43 9.01 3m5pA1 GLY 144 HA2 -0.05 -0.02 0.54 -0.51 4.01 3.97 3m5pA1 GLY 144 HA3 -0.01 0.22 0.34 -0.51 4.01 4.04 3m5pA1 ILE 145 H -0.04 0.19 0.15 -0.55 8.25 8.00 3m5pA1 ILE 145 HA -0.04 0.19 0.75 -0.75 4.18 4.32 3m5pA1 ILE 145 HB -0.04 0.18 -0.26 -0.04 1.89 1.72 3m5pA1 ILE 145 HG12 -0.04 -0.01 -0.03 -0.04 1.49 1.37 3m5pA1 ILE 145 HG13 -0.04 0.01 -0.02 -0.04 1.21 1.12 3m5pA1 ILE 145 HG23 -0.05 -0.03 -0.05 -0.04 0.93 0.76 3m5pA1 ILE 145 HD13 -0.04 0.06 -0.12 -0.04 0.88 0.74 3m5pA1 GLY 146 H -0.06 0.23 0.09 -0.55 8.43 8.15 3m5pA1 GLY 146 HA2 -0.08 0.16 0.35 -0.51 4.01 3.93 3m5pA1 GLY 146 HA3 -0.07 0.06 0.40 -0.51 4.01 3.90 3m5pA1 GLY 147 H -0.07 0.18 0.19 -0.55 8.43 8.19 3m5pA1 GLY 147 HA2 -0.08 0.09 0.25 -0.51 4.01 3.76 3m5pA1 GLY 147 HA3 -0.05 -0.04 0.09 -0.51 4.01 3.49 3m5pA1 SER 148 H -0.03 0.37 -0.43 -0.55 8.46 7.82 3m5pA1 SER 148 HA -0.00 0.20 0.53 -0.75 4.49 4.47 3m5pA1 SER 148 HB2 -0.03 -0.08 0.11 -0.04 3.95 3.92 3m5pA1 SER 148 HB3 -0.01 0.20 0.09 -0.04 3.93 4.17 3m5pA1 ASP 149 H -0.04 0.24 -0.69 -0.55 8.40 7.36 3m5pA1 ASP 149 HA 0.01 0.25 0.58 -0.75 4.63 4.72 3m5pA1 ASP 149 HB2 -0.02 0.29 -0.63 -0.04 2.71 2.31 3m5pA1 ASP 149 HB3 -0.06 -0.19 -0.16 -0.04 2.70 2.25 3m5pA1 LEU 150 H -0.07 0.59 0.10 -0.55 8.37 8.44 3m5pA1 LEU 150 HA -0.17 0.00 0.04 -0.75 4.35 3.47 3m5pA1 LEU 150 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 3m5pA1 LEU 150 HB3 0.06 0.00 -0.10 -0.04 1.64 1.56 3m5pA1 LEU 150 HG -0.08 -0.09 0.07 -0.04 1.64 1.50 3m5pA1 LEU 150 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 3m5pA1 LEU 150 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 3m5pA1 GLY 151 H 0.05 0.10 -0.18 -0.55 8.43 7.85 3m5pA1 GLY 151 HA2 -0.34 0.08 0.36 -0.51 4.01 3.61 3m5pA1 GLY 151 HA3 -0.07 -0.03 0.21 -0.51 4.01 3.60 3m5pA1 PRO 152 HA -0.08 0.02 0.30 -0.51 4.44 4.17 3m5pA1 PRO 152 HB2 0.05 0.07 -0.11 -0.04 2.28 2.25 3m5pA1 PRO 152 HB3 0.14 0.01 -0.13 -0.04 2.02 2.01 3m5pA1 PRO 152 HG2 0.03 0.12 -0.22 -0.04 2.03 1.91 3m5pA1 PRO 152 HG3 -0.01 0.06 -0.20 -0.04 2.03 1.84 3m5pA1 PRO 152 HD2 -0.06 -0.05 -0.53 -0.04 3.68 2.99 3m5pA1 PRO 152 HD3 -0.06 -0.00 -0.15 -0.04 3.65 3.39 3m5pA1 LYS 153 H -0.50 0.50 -0.36 -0.55 8.42 7.51 3m5pA1 LYS 153 HA -1.49 0.04 0.07 -0.75 4.32 2.18 3m5pA1 LYS 153 HB2 -1.07 0.03 -0.05 -0.04 1.87 0.74 3m5pA1 LYS 153 HB3 -0.60 0.03 0.00 -0.04 1.79 1.19 3m5pA1 LYS 153 HG2 -1.00 -0.03 0.03 -0.04 1.46 0.42 3m5pA1 LYS 153 HG3 -0.79 0.02 0.00 -0.04 1.46 0.65 3m5pA1 LYS 153 HD2 -0.41 0.02 -0.02 -0.04 1.69 1.24 3m5pA1 LYS 153 HD3 -0.42 -0.02 -0.09 -0.04 1.68 1.11 3m5pA1 LYS 153 HE2 -0.44 -0.07 -0.08 -0.04 2.99 2.37 3m5pA1 LYS 153 HE3 -1.33 0.01 -0.02 -0.04 2.99 1.60 3m5pA1 VAL 155 HA -0.05 -0.15 0.27 -0.75 4.13 3.44 3m5pA1 VAL 155 HB -0.11 0.08 -0.01 -0.04 2.12 2.04 3m5pA1 VAL 155 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.67 3m5pA1 VAL 155 HG23 -0.29 0.01 -0.02 -0.04 0.95 0.61 3m5pA1 VAL 156 H -0.03 0.81 -0.49 -0.55 8.24 7.98 3m5pA1 VAL 156 HA 0.17 -0.02 0.38 -0.75 4.13 3.91 3m5pA1 VAL 156 HB 0.13 0.10 0.03 -0.04 2.12 2.35 3m5pA1 VAL 156 HG13 0.21 -0.02 -0.12 -0.04 0.97 1.00 3m5pA1 VAL 156 HG23 0.16 0.01 -0.10 -0.04 0.95 0.98 3m5pA1 ARG 157 H 0.06 0.58 0.20 -0.55 8.46 8.74 3m5pA1 ARG 157 HA 0.10 0.05 0.55 -0.75 4.34 4.29 3m5pA1 ARG 157 HB2 0.24 0.03 0.12 -0.04 1.90 2.26 3m5pA1 ARG 157 HB3 0.23 -0.01 0.08 -0.04 1.80 2.06 3m5pA1 ARG 157 HG2 0.06 -0.11 -0.03 -0.04 1.67 1.56 3m5pA1 ARG 157 HG3 0.06 0.10 -0.23 -0.04 1.67 1.56 3m5pA1 ARG 157 HD2 0.05 0.01 0.14 -0.04 3.22 3.37 3m5pA1 ARG 157 HD3 0.11 0.02 0.04 -0.04 3.22 3.34 3m5pA1 ALA 158 H 0.06 0.13 -0.19 -0.55 8.40 7.86 3m5pA1 ALA 158 HA 0.04 0.12 0.36 -0.75 4.34 4.11 3m5pA1 ALA 158 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 3m5pA1 LEU 159 H 0.10 0.58 -0.38 -0.55 8.37 8.11 3m5pA1 LEU 159 HA 0.20 0.13 0.73 -0.75 4.35 4.66 3m5pA1 LEU 159 HB2 0.13 0.15 0.01 -0.04 1.64 1.89 3m5pA1 LEU 159 HB3 0.13 -0.09 0.09 -0.04 1.64 1.73 3m5pA1 LEU 159 HG 0.01 0.05 -0.18 -0.04 1.64 1.48 3m5pA1 LEU 159 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.72 3m5pA1 LEU 159 HD23 -0.09 0.02 -0.38 -0.04 0.89 0.40 3m5pA1 GLN 160 H -0.01 0.39 -0.40 -0.55 8.47 7.91 3m5pA1 GLN 160 HA -0.94 0.00 0.40 -0.75 4.36 3.07 3m5pA1 GLN 160 HB2 -0.15 0.00 0.25 -0.04 2.15 2.21 3m5pA1 GLN 160 HB3 -0.19 0.00 0.12 -0.04 2.02 1.91 3m5pA1 GLN 160 HG2 -0.45 0.00 0.06 -0.04 2.40 1.97 3m5pA1 GLN 160 HG3 -0.33 0.01 0.09 -0.04 2.39 2.12 3m5pA1 GLN 160 HE21 -0.06 -0.04 0.01 -0.04 6.97 6.84 3m5pA1 GLN 160 HE22 -0.08 0.02 0.03 -0.04 7.69 7.62 3m5pA1 PRO 161 HA -0.25 0.11 0.45 -0.51 4.44 4.23 3m5pA1 PRO 161 HB2 -0.48 0.03 0.00 -0.04 2.28 1.79 3m5pA1 PRO 161 HB3 -0.37 0.03 0.14 -0.04 2.02 1.78 3m5pA1 PRO 161 HG2 -0.19 -0.00 0.08 -0.04 2.03 1.87 3m5pA1 PRO 161 HG3 -0.69 -0.00 0.07 -0.04 2.03 1.37 3m5pA1 PRO 161 HD2 0.06 0.13 -0.13 -0.04 3.68 3.70 3m5pA1 PRO 161 HD3 -0.13 0.08 0.06 -0.04 3.65 3.62 3m5pA1 TYR 162 H 0.18 0.49 -0.42 -0.55 8.29 8.00 3m5pA1 TYR 162 HA 0.04 0.12 0.59 -0.75 4.56 4.56 3m5pA1 TYR 162 HB2 0.09 0.12 0.11 -0.04 3.06 3.34 3m5pA1 TYR 162 HB3 0.07 -0.06 0.17 -0.04 2.98 3.12 3m5pA1 TYR 162 HD2 0.03 0.04 0.03 -0.04 7.15 7.21 3m5pA1 TYR 162 HE2 0.03 0.08 0.06 -0.04 6.85 6.98 3m5pA1 HIS 163 H 0.15 0.40 -0.13 -0.55 8.41 8.29 3m5pA1 HIS 163 HA 0.06 0.12 0.41 -0.75 4.63 4.46 3m5pA1 HIS 163 HB2 0.01 0.04 0.19 -0.04 3.26 3.46 3m5pA1 HIS 163 HB3 0.02 -0.04 0.13 -0.04 3.20 3.27 3m5pA1 HIS 163 HD2 0.08 -0.00 -0.20 -0.04 6.97 6.80 3m5pA1 HIS 163 HE1 0.04 -0.05 0.00 -0.04 7.75 7.70 3m5pA1 CYS 164 H 0.07 0.34 0.42 -0.55 8.50 8.78 3m5pA1 CYS 164 HA 0.07 0.11 0.73 -0.75 4.58 4.73 3m5pA1 CYS 164 HB2 0.06 -0.07 0.15 -0.04 2.97 3.07 3m5pA1 CYS 164 HB3 0.08 0.16 -0.29 -0.04 2.97 2.88 3m5pA1 THR 165 H 0.04 0.18 0.25 -0.55 8.28 8.20 3m5pA1 THR 165 HA 0.04 0.19 0.67 -0.75 4.39 4.54 3m5pA1 THR 165 HB 0.06 0.01 0.14 -0.04 4.32 4.49 3m5pA1 THR 165 HG23 0.05 -0.02 -0.21 -0.04 1.22 0.99 3m5pA1 ASP 166 H 0.04 0.04 -0.10 -0.55 8.40 7.83 3m5pA1 ASP 166 HA 0.03 -0.02 0.26 -0.75 4.63 4.14 3m5pA1 ASP 166 HB2 0.03 0.25 0.12 -0.04 2.71 3.07 3m5pA1 ASP 166 HB3 0.02 -0.01 0.23 -0.04 2.70 2.91 3m5pA1 LEU 167 H 0.00 -0.05 -0.34 -0.55 8.37 7.44 3m5pA1 LEU 167 HA -0.02 0.40 0.93 -0.75 4.35 4.90 3m5pA1 LEU 167 HB2 -0.03 0.05 -0.01 -0.04 1.64 1.60 3m5pA1 LEU 167 HB3 -0.11 -0.04 -0.21 -0.04 1.64 1.24 3m5pA1 LEU 167 HG 0.01 0.11 -0.22 -0.04 1.64 1.51 3m5pA1 LEU 167 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 3m5pA1 LEU 167 HD23 -0.06 0.03 -0.30 -0.04 0.89 0.52 3m5pA1 LYS 168 H -0.04 0.59 0.35 -0.55 8.42 8.77 3m5pA1 LYS 168 HA -0.10 0.08 0.88 -0.75 4.32 4.43 3m5pA1 LYS 168 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 3m5pA1 LYS 168 HB3 -0.24 -0.01 0.01 -0.04 1.79 1.51 3m5pA1 LYS 168 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 3m5pA1 LYS 168 HG3 -0.00 0.07 -0.07 -0.04 1.46 1.42 3m5pA1 LYS 168 HD2 0.06 0.04 0.02 -0.04 1.69 1.76 3m5pA1 LYS 168 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 3m5pA1 LYS 168 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3m5pA1 LYS 168 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 3m5pA1 VAL 169 H -0.24 0.19 0.14 -0.55 8.24 7.79 3m5pA1 VAL 169 HA -0.30 0.25 0.92 -0.75 4.13 4.25 3m5pA1 VAL 169 HB -0.16 -0.04 0.04 -0.04 2.12 1.93 3m5pA1 VAL 169 HG13 -0.49 0.00 -0.17 -0.04 0.97 0.27 3m5pA1 VAL 169 HG23 -0.15 0.03 -0.29 -0.04 0.95 0.50 3m5pA1 HIS 170 H -0.31 0.65 0.42 -0.55 8.41 8.63 3m5pA1 HIS 170 HA -0.16 0.14 0.86 -0.75 4.63 4.72 3m5pA1 HIS 170 HB2 -0.22 -0.05 0.03 -0.04 3.26 2.98 3m5pA1 HIS 170 HB3 -0.14 -0.02 -0.02 -0.04 3.20 2.98 3m5pA1 HIS 170 HD2 -0.16 0.16 -0.12 -0.04 6.97 6.80 3m5pA1 HIS 170 HE1 -0.03 0.04 -0.10 -0.04 7.75 7.62 3m5pA1 PHE 171 H 0.10 0.22 0.14 -0.55 8.34 8.24 3m5pA1 PHE 171 HA -0.05 0.24 0.98 -0.75 4.62 5.04 3m5pA1 PHE 171 HB2 -0.07 -0.02 0.10 -0.04 3.15 3.11 3m5pA1 PHE 171 HB3 -0.08 -0.02 -0.08 -0.04 3.06 2.83 3m5pA1 PHE 171 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.11 3m5pA1 PHE 171 HE2 -0.06 0.03 -0.22 -0.04 7.38 7.09 3m5pA1 PHE 171 HZ -0.06 0.06 -0.39 -0.04 7.32 6.89 3m5pA1 VAL 172 H -0.01 0.90 0.37 -0.55 8.24 8.95 3m5pA1 VAL 172 HA -0.02 0.07 0.74 -0.75 4.13 4.17 3m5pA1 VAL 172 HB -0.07 0.08 0.11 -0.04 2.12 2.20 3m5pA1 VAL 172 HG13 -0.07 -0.04 -0.24 -0.04 0.97 0.58 3m5pA1 VAL 172 HG23 -0.13 0.05 -0.18 -0.04 0.95 0.65 3m5pA1 SER 173 H -0.03 0.06 0.05 -0.55 8.46 8.00 3m5pA1 SER 173 HA -0.02 0.23 0.85 -0.75 4.49 4.79 3m5pA1 SER 173 HB2 -0.03 -0.18 0.06 -0.04 3.95 3.76 3m5pA1 SER 173 HB3 -0.00 0.13 -0.27 -0.04 3.93 3.74 3m5pA1 ASN 174 H -0.03 0.11 0.15 -0.55 8.53 8.22 3m5pA1 ASN 174 HA -0.03 -0.00 0.37 -0.75 4.76 4.35 3m5pA1 ASN 174 HB2 -0.02 0.05 0.19 -0.04 2.88 3.05 3m5pA1 ASN 174 HB3 -0.03 0.10 0.09 -0.04 2.79 2.91 3m5pA1 ASN 174 HD21 -0.01 0.07 0.05 -0.04 7.03 7.10 3m5pA1 ASN 174 HD22 -0.01 0.05 0.06 -0.04 7.74 7.80 3m5pA1 VAL 175 H -0.03 0.08 0.19 -0.55 8.24 7.93 3m5pA1 VAL 175 HA -0.03 0.17 0.62 -0.75 4.13 4.13 3m5pA1 VAL 175 HB -0.03 -0.11 0.14 -0.04 2.12 2.09 3m5pA1 VAL 175 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.89 3m5pA1 VAL 175 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 3m5pA1 ASP 176 H -0.02 -0.01 -0.11 -0.55 8.40 7.71 3m5pA1 ASP 176 HA -0.02 0.10 0.48 -0.75 4.63 4.43 3m5pA1 ASP 176 HB2 -0.02 0.07 0.12 -0.04 2.71 2.84 3m5pA1 ASP 176 HB3 -0.02 -0.08 0.09 -0.04 2.70 2.65 3m5pA1 ALA 177 H -0.03 0.20 0.21 -0.55 8.40 8.24 3m5pA1 ALA 177 HA -0.06 0.07 0.14 -0.75 4.34 3.74 3m5pA1 ALA 177 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 3m5pA1 ASP 178 H -0.03 0.06 -0.41 -0.55 8.40 7.47 3m5pA1 ASP 178 HA -0.06 0.10 0.45 -0.75 4.63 4.37 3m5pA1 ASP 178 HB2 -0.02 0.02 0.04 -0.04 2.71 2.72 3m5pA1 ASP 178 HB3 -0.02 -0.02 -0.04 -0.04 2.70 2.58 3m5pA1 SER 179 H -0.05 0.51 -0.21 -0.55 8.46 8.16 3m5pA1 SER 179 HA -0.04 0.09 0.44 -0.75 4.49 4.23 3m5pA1 SER 179 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 3m5pA1 SER 179 HB3 -0.05 0.23 0.11 -0.04 3.93 4.18 3m5pA1 LEU 180 H -0.09 0.19 -0.12 -0.55 8.37 7.81 3m5pA1 LEU 180 HA -0.16 0.03 0.37 -0.75 4.35 3.83 3m5pA1 LEU 180 HB2 -0.11 -0.02 0.06 -0.04 1.64 1.53 3m5pA1 LEU 180 HB3 -0.13 0.08 0.09 -0.04 1.64 1.64 3m5pA1 LEU 180 HG -0.28 0.00 -0.26 -0.04 1.64 1.07 3m5pA1 LEU 180 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.65 3m5pA1 LEU 180 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.67 3m5pA1 LEU 181 H -0.18 0.58 -0.23 -0.55 8.37 8.00 3m5pA1 LEU 181 HA -0.44 -0.01 0.29 -0.75 4.35 3.45 3m5pA1 LEU 181 HB2 -0.21 0.05 0.10 -0.04 1.64 1.54 3m5pA1 LEU 181 HB3 -0.63 -0.00 0.01 -0.04 1.64 0.98 3m5pA1 LEU 181 HG -0.17 0.01 0.01 -0.04 1.64 1.45 3m5pA1 LEU 181 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 3m5pA1 LEU 181 HD23 -0.23 -0.00 -0.05 -0.04 0.89 0.56 3m5pA1 GLN 182 H -0.15 0.54 -0.21 -0.55 8.47 8.11 3m5pA1 GLN 182 HA -0.06 0.02 0.33 -0.75 4.36 3.90 3m5pA1 GLN 182 HB2 -0.05 0.09 0.12 -0.04 2.15 2.27 3m5pA1 GLN 182 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 3m5pA1 GLN 182 HG2 -0.04 0.30 0.11 -0.04 2.40 2.73 3m5pA1 GLN 182 HG3 -0.00 -0.08 0.02 -0.04 2.39 2.28 3m5pA1 GLN 182 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 3m5pA1 GLN 182 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 3m5pA1 ALA 183 H -0.19 0.31 -0.36 -0.55 8.40 7.62 3m5pA1 ALA 183 HA -0.26 0.09 0.55 -0.75 4.34 3.97 3m5pA1 ALA 183 HB3 -0.26 0.01 -0.03 -0.04 1.41 1.09 3m5pA1 LEU 184 H -0.40 0.57 0.07 -0.55 8.37 8.07 3m5pA1 LEU 184 HA -0.61 0.04 0.23 -0.75 4.35 3.25 3m5pA1 LEU 184 HB2 -0.51 -0.01 0.05 -0.04 1.64 1.14 3m5pA1 LEU 184 HB3 -0.88 0.02 0.02 -0.04 1.64 0.76 3m5pA1 LEU 184 HG -0.60 0.16 -0.00 -0.04 1.64 1.15 3m5pA1 LEU 184 HD13 -0.81 -0.02 -0.08 -0.04 0.93 -0.03 3m5pA1 LEU 184 HD23 -1.71 -0.02 -0.09 -0.04 0.89 -0.96 3m5pA1 HIS 185 H -0.18 0.52 -0.35 -0.55 8.41 7.85 3m5pA1 HIS 185 HA -0.02 0.00 0.35 -0.75 4.63 4.21 3m5pA1 HIS 185 HB2 -0.06 0.00 0.04 -0.04 3.26 3.21 3m5pA1 HIS 185 HB3 -0.02 0.00 0.02 -0.04 3.20 3.15 3m5pA1 HIS 185 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.85 3m5pA1 HIS 185 HE1 -0.02 -0.05 -0.05 -0.04 7.75 7.59 3m5pA1 VAL 186 H -0.07 0.46 -0.44 -0.55 8.24 7.64 3m5pA1 VAL 186 HA 0.02 0.20 0.95 -0.75 4.13 4.55 3m5pA1 VAL 186 HB 0.03 -0.05 0.14 -0.04 2.12 2.20 3m5pA1 VAL 186 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 3m5pA1 VAL 186 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.84 3m5pA1 VAL 187 H -0.04 0.34 -0.14 -0.55 8.24 7.86 3m5pA1 VAL 187 HA 0.00 0.19 0.90 -0.75 4.13 4.47 3m5pA1 VAL 187 HB -0.01 -0.05 -0.06 -0.04 2.12 1.97 3m5pA1 VAL 187 HG13 -0.39 0.02 -0.25 -0.04 0.97 0.31 3m5pA1 VAL 187 HG23 -0.11 0.01 -0.26 -0.04 0.95 0.55 3m5pA1 ASP 188 H 0.05 0.16 0.06 -0.55 8.40 8.12 3m5pA1 ASP 188 HA -0.01 0.23 0.68 -0.75 4.63 4.79 3m5pA1 ASP 188 HB2 -0.01 0.10 0.01 -0.04 2.71 2.77 3m5pA1 ASP 188 HB3 0.00 -0.04 0.11 -0.04 2.70 2.72 3m5pA1 PRO 189 HA -0.27 0.10 0.37 -0.51 4.44 4.13 3m5pA1 PRO 189 HB2 -0.88 0.02 -0.01 -0.04 2.28 1.38 3m5pA1 PRO 189 HB3 -1.79 0.03 0.07 -0.04 2.02 0.29 3m5pA1 PRO 189 HG2 -1.50 0.01 0.09 -0.04 2.03 0.59 3m5pA1 PRO 189 HG3 -1.11 0.10 0.08 -0.04 2.03 1.06 3m5pA1 PRO 189 HD2 -0.39 0.09 0.24 -0.04 3.68 3.58 3m5pA1 PRO 189 HD3 -0.20 0.27 0.18 -0.04 3.65 3.86 3m5pA1 GLU 190 H -0.35 0.12 -0.26 -0.55 8.60 7.56 3m5pA1 GLU 190 HA 0.15 0.05 0.53 -0.75 4.29 4.26 3m5pA1 GLU 190 HB2 -0.05 0.04 0.00 -0.04 2.09 2.05 3m5pA1 GLU 190 HB3 0.12 -0.04 0.07 -0.04 1.99 2.10 3m5pA1 GLU 190 HG2 -0.17 -0.03 -0.00 -0.04 2.34 2.10 3m5pA1 GLU 190 HG3 -0.45 -0.01 0.01 -0.04 2.34 1.84 3m5pA1 THR 191 H 0.03 0.38 -0.38 -0.55 8.28 7.77 3m5pA1 THR 191 HA 0.16 0.25 0.78 -0.75 4.39 4.83 3m5pA1 THR 191 HB 0.06 0.05 0.27 -0.04 4.32 4.66 3m5pA1 THR 191 HG23 0.06 -0.02 -0.24 -0.04 1.22 0.98 3m5pA1 THR 192 H 0.19 0.32 -0.12 -0.55 8.28 8.13 3m5pA1 THR 192 HA 0.02 0.30 1.09 -0.75 4.39 5.05 3m5pA1 THR 192 HB 0.20 0.00 0.01 -0.04 4.32 4.49 3m5pA1 THR 192 HG23 -0.02 -0.03 -0.34 -0.04 1.22 0.79 3m5pA1 LEU 193 H -0.12 0.60 0.35 -0.55 8.37 8.65 3m5pA1 LEU 193 HA -0.04 0.21 0.88 -0.75 4.35 4.65 3m5pA1 LEU 193 HB2 -0.33 0.05 -0.00 -0.04 1.64 1.32 3m5pA1 LEU 193 HB3 -0.44 -0.05 0.12 -0.04 1.64 1.23 3m5pA1 LEU 193 HG -0.30 -0.04 -0.39 -0.04 1.64 0.87 3m5pA1 LEU 193 HD13 -0.15 0.04 -0.31 -0.04 0.93 0.47 3m5pA1 LEU 193 HD23 -0.73 -0.02 -0.15 -0.04 0.89 -0.05 3m5pA1 LEU 194 H -0.23 0.83 0.26 -0.55 8.37 8.68 3m5pA1 LEU 194 HA -0.20 0.17 1.00 -0.75 4.35 4.57 3m5pA1 LEU 194 HB2 -1.09 0.09 0.21 -0.04 1.64 0.81 3m5pA1 LEU 194 HB3 -0.30 -0.06 0.01 -0.04 1.64 1.25 3m5pA1 LEU 194 HG -0.17 -0.04 -0.25 -0.04 1.64 1.14 3m5pA1 LEU 194 HD13 -0.28 0.04 -0.04 -0.04 0.93 0.62 3m5pA1 LEU 194 HD23 -0.15 -0.03 -0.08 -0.04 0.89 0.59 3m5pA1 ILE 195 H -0.10 0.77 0.39 -0.55 8.25 8.75 3m5pA1 ILE 195 HA 0.05 0.23 0.90 -0.75 4.18 4.60 3m5pA1 ILE 195 HB -0.05 -0.09 0.22 -0.04 1.89 1.94 3m5pA1 ILE 195 HG12 -0.04 0.01 -0.19 -0.04 1.49 1.23 3m5pA1 ILE 195 HG13 -0.14 0.01 -0.35 -0.04 1.21 0.69 3m5pA1 ILE 195 HG23 0.02 -0.02 -0.27 -0.04 0.93 0.62 3m5pA1 ILE 195 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 3m5pA1 ILE 196 H 0.16 0.71 0.38 -0.55 8.25 8.95 3m5pA1 ILE 196 HA 0.02 0.20 1.04 -0.75 4.18 4.69 3m5pA1 ILE 196 HB 0.22 -0.07 0.24 -0.04 1.89 2.23 3m5pA1 ILE 196 HG12 0.10 0.00 -0.03 -0.04 1.49 1.52 3m5pA1 ILE 196 HG13 0.34 0.10 -0.04 -0.04 1.21 1.57 3m5pA1 ILE 196 HG23 -0.34 -0.02 -0.12 -0.04 0.93 0.41 3m5pA1 ILE 196 HD13 -0.26 -0.01 -0.06 -0.04 0.88 0.50 3m5pA1 ALA 197 H -0.00 0.92 0.31 -0.55 8.40 9.08 3m5pA1 ALA 197 HA 0.07 0.10 0.90 -0.75 4.34 4.65 3m5pA1 ALA 197 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3m5pA1 SER 198 H 0.12 0.81 0.22 -0.55 8.46 9.07 3m5pA1 SER 198 HA -0.01 0.00 0.63 -0.75 4.49 4.36 3m5pA1 SER 198 HB2 -0.18 0.20 -0.08 -0.04 3.95 3.85 3m5pA1 SER 198 HB3 -0.14 0.10 0.05 -0.04 3.93 3.91 3m5pA1 LYS 199 H 0.01 0.18 0.11 -0.55 8.42 8.16 3m5pA1 LYS 199 HA 0.00 0.03 0.54 -0.75 4.32 4.13 3m5pA1 LYS 199 HB2 0.00 0.06 0.09 -0.04 1.87 1.98 3m5pA1 LYS 199 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.78 3m5pA1 LYS 199 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.18 3m5pA1 LYS 199 HG3 -0.03 0.05 -0.01 -0.04 1.46 1.42 3m5pA1 LYS 199 HD2 0.01 0.11 -0.00 -0.04 1.69 1.77 3m5pA1 LYS 199 HD3 -0.00 -0.11 0.00 -0.04 1.68 1.53 3m5pA1 LYS 199 HE2 -0.01 -0.10 -0.03 -0.04 2.99 2.81 3m5pA1 LYS 199 HE3 -0.03 0.13 -0.04 -0.04 2.99 3.01 3m5pA1 SER 200 H 0.01 0.03 -0.07 -0.55 8.46 7.88 3m5pA1 SER 200 HA 0.03 0.20 0.53 -0.75 4.49 4.50 3m5pA1 SER 200 HB2 0.02 0.13 -0.01 -0.04 3.95 4.06 3m5pA1 SER 200 HB3 0.00 0.07 0.05 -0.04 3.93 4.02 3m5pA1 PHE 201 H 0.10 0.02 -0.36 -0.55 8.34 7.55 3m5pA1 PHE 201 HA -0.06 0.00 0.22 -0.75 4.62 4.03 3m5pA1 PHE 201 HB2 -0.04 -0.04 -0.24 -0.04 3.15 2.79 3m5pA1 PHE 201 HB3 -0.02 0.06 0.14 -0.04 3.06 3.19 3m5pA1 PHE 201 HD2 -0.05 0.11 -0.07 -0.04 7.28 7.23 3m5pA1 PHE 201 HE2 -0.20 0.10 -0.06 -0.04 7.38 7.17 3m5pA1 PHE 201 HZ -0.34 0.06 -0.05 -0.04 7.32 6.94 3m5pA1 SER 202 H -0.02 -0.14 -0.34 -0.55 8.46 7.42 3m5pA1 SER 202 HA -0.02 0.30 0.66 -0.75 4.49 4.68 3m5pA1 SER 202 HB2 0.02 0.04 0.10 -0.04 3.95 4.07 3m5pA1 SER 202 HB3 0.05 0.15 -0.19 -0.04 3.93 3.89 3m5pA1 THR 203 H -0.11 -0.01 -0.01 -0.55 8.28 7.60 3m5pA1 THR 203 HA -0.04 0.14 0.45 -0.75 4.39 4.19 3m5pA1 THR 203 HB -0.10 -0.02 0.16 -0.04 4.32 4.31 3m5pA1 THR 203 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 3m5pA1 GLU 204 H -0.03 0.21 0.22 -0.55 8.60 8.45 3m5pA1 GLU 204 HA -0.03 0.16 0.28 -0.75 4.29 3.94 3m5pA1 GLU 204 HB2 -0.01 0.11 0.16 -0.04 2.09 2.30 3m5pA1 GLU 204 HB3 -0.02 -0.09 0.15 -0.04 1.99 1.99 3m5pA1 GLU 204 HG2 -0.02 -0.06 -0.25 -0.04 2.34 1.98 3m5pA1 GLU 204 HG3 -0.01 0.08 0.02 -0.04 2.34 2.38 3m5pA1 GLU 205 H -0.04 0.06 -0.13 -0.55 8.60 7.95 3m5pA1 GLU 205 HA -0.03 0.11 0.31 -0.75 4.29 3.92 3m5pA1 GLU 205 HB2 -0.05 -0.06 0.02 -0.04 2.09 1.96 3m5pA1 GLU 205 HB3 -0.04 0.19 -0.06 -0.04 1.99 2.04 3m5pA1 GLU 205 HG2 -0.03 -0.12 0.08 -0.04 2.34 2.23 3m5pA1 GLU 205 HG3 -0.03 0.05 0.04 -0.04 2.34 2.36 3m5pA1 THR 206 H -0.08 0.01 -0.29 -0.55 8.28 7.38 3m5pA1 THR 206 HA -0.09 0.13 0.32 -0.75 4.39 4.00 3m5pA1 THR 206 HB -0.18 -0.03 0.04 -0.04 4.32 4.12 3m5pA1 THR 206 HG23 -0.20 0.05 -0.18 -0.04 1.22 0.84 3m5pA1 LEU 207 H -0.12 0.56 -0.20 -0.55 8.37 8.05 3m5pA1 LEU 207 HA -0.18 0.07 0.40 -0.75 4.35 3.89 3m5pA1 LEU 207 HB2 -0.05 0.07 -0.00 -0.04 1.64 1.62 3m5pA1 LEU 207 HB3 0.01 0.04 -0.06 -0.04 1.64 1.58 3m5pA1 LEU 207 HG -0.21 -0.10 -0.25 -0.04 1.64 1.04 3m5pA1 LEU 207 HD13 -0.02 0.04 -0.21 -0.04 0.93 0.69 3m5pA1 LEU 207 HD23 -0.28 0.04 -0.13 -0.04 0.89 0.48 3m5pA1 LEU 208 H -0.03 0.53 -0.15 -0.55 8.37 8.18 3m5pA1 LEU 208 HA 0.02 0.00 0.36 -0.75 4.35 3.98 3m5pA1 LEU 208 HB2 -0.02 0.00 0.17 -0.04 1.64 1.75 3m5pA1 LEU 208 HB3 -0.01 0.00 -0.05 -0.04 1.64 1.54 3m5pA1 LEU 208 HG 0.00 0.00 0.03 -0.04 1.64 1.63 3m5pA1 LEU 208 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 3m5pA1 LEU 208 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3m5pA1 ASN 209 H -0.03 0.66 -0.10 -0.55 8.53 8.51 3m5pA1 ASN 209 HA -0.02 0.04 0.44 -0.75 4.76 4.47 3m5pA1 ASN 209 HB2 -0.05 0.06 0.06 -0.04 2.88 2.91 3m5pA1 ASN 209 HB3 -0.04 -0.03 -0.10 -0.04 2.79 2.58 3m5pA1 ASN 209 HD21 -0.04 0.33 -0.47 -0.04 7.03 6.80 3m5pA1 ASN 209 HD22 -0.05 -0.07 -0.31 -0.04 7.74 7.27 3m5pA1 SER 210 H -0.02 0.55 -0.26 -0.55 8.46 8.18 3m5pA1 SER 210 HA 0.15 0.03 0.42 -0.75 4.49 4.33 3m5pA1 SER 210 HB2 -0.13 0.07 0.12 -0.04 3.95 3.97 3m5pA1 SER 210 HB3 -0.13 -0.03 -0.00 -0.04 3.93 3.73 3m5pA1 ILE 211 H 0.13 0.64 -0.07 -0.55 8.25 8.39 3m5pA1 ILE 211 HA 0.14 0.03 0.49 -0.75 4.18 4.09 3m5pA1 ILE 211 HB 0.07 0.06 0.19 -0.04 1.89 2.17 3m5pA1 ILE 211 HG12 0.05 0.00 0.03 -0.04 1.49 1.54 3m5pA1 ILE 211 HG13 0.31 0.03 0.07 -0.04 1.21 1.58 3m5pA1 ILE 211 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 3m5pA1 ILE 211 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.80 3m5pA1 SER 212 H 0.07 0.55 -0.18 -0.55 8.46 8.35 3m5pA1 SER 212 HA 0.08 0.02 0.36 -0.75 4.49 4.19 3m5pA1 SER 212 HB2 0.01 0.08 0.14 -0.04 3.95 4.13 3m5pA1 SER 212 HB3 0.02 -0.03 0.01 -0.04 3.93 3.88 3m5pA1 ALA 213 H 0.12 0.62 -0.10 -0.55 8.40 8.48 3m5pA1 ALA 213 HA 0.11 0.04 0.48 -0.75 4.34 4.21 3m5pA1 ALA 213 HB3 0.17 0.02 0.06 -0.04 1.41 1.62 3m5pA1 ARG 214 H 0.29 0.67 -0.14 -0.55 8.46 8.72 3m5pA1 ARG 214 HA 0.45 0.00 0.47 -0.75 4.34 4.51 3m5pA1 ARG 214 HB2 -0.09 0.00 0.10 -0.04 1.90 1.87 3m5pA1 ARG 214 HB3 0.05 0.00 0.16 -0.04 1.80 1.97 3m5pA1 ARG 214 HG2 -0.01 -0.05 -0.17 -0.04 1.67 1.39 3m5pA1 ARG 214 HG3 -0.02 0.00 0.05 -0.04 1.67 1.66 3m5pA1 ARG 214 HD2 -0.20 0.00 -0.00 -0.04 3.22 2.98 3m5pA1 ARG 214 HD3 -0.32 0.02 -0.02 -0.04 3.22 2.85 3m5pA1 GLU 215 H 0.15 0.61 -0.16 -0.55 8.60 8.65 3m5pA1 GLU 215 HA 0.08 0.00 0.40 -0.75 4.29 4.02 3m5pA1 GLU 215 HB2 0.11 0.00 0.18 -0.04 2.09 2.34 3m5pA1 GLU 215 HB3 0.09 0.00 0.01 -0.04 1.99 2.05 3m5pA1 GLU 215 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 3m5pA1 GLU 215 HG3 0.04 0.08 0.06 -0.04 2.34 2.48 3m5pA1 TRP 216 H 0.36 0.55 -0.18 -0.55 7.97 8.15 3m5pA1 TRP 216 HA 0.03 0.04 0.49 -0.75 4.62 4.44 3m5pA1 TRP 216 HB2 0.02 -0.01 0.11 -0.04 3.23 3.30 3m5pA1 TRP 216 HB3 0.04 0.13 0.22 -0.04 3.23 3.58 3m5pA1 TRP 216 HD1 0.00 -0.02 -0.00 -0.04 7.22 7.16 3m5pA1 TRP 216 HE1 -0.04 0.10 -0.01 -0.04 10.20 10.21 3m5pA1 TRP 216 HE3 0.02 0.15 0.02 -0.04 7.59 7.74 3m5pA1 TRP 216 HZ2 -0.11 0.26 -0.14 -0.04 7.44 7.41 3m5pA1 TRP 216 HZ3 -0.11 0.03 -0.08 -0.04 7.13 6.93 3m5pA1 TRP 216 HH2 -0.13 -0.00 -0.37 -0.04 7.19 6.65 3m5pA1 LEU 217 H 0.39 0.49 -0.12 -0.55 8.37 8.57 3m5pA1 LEU 217 HA -0.50 0.04 0.40 -0.75 4.35 3.53 3m5pA1 LEU 217 HB2 0.32 0.08 0.11 -0.04 1.64 2.11 3m5pA1 LEU 217 HB3 0.28 0.02 0.13 -0.04 1.64 2.03 3m5pA1 LEU 217 HG 0.18 -0.10 -0.10 -0.04 1.64 1.58 3m5pA1 LEU 217 HD13 -0.29 0.01 0.05 -0.04 0.93 0.66 3m5pA1 LEU 217 HD23 0.32 0.01 -0.17 -0.04 0.89 1.01 3m5pA1 LEU 218 H 0.10 0.58 -0.11 -0.55 8.37 8.39 3m5pA1 LEU 218 HA 0.06 -0.06 0.46 -0.75 4.35 4.05 3m5pA1 LEU 218 HB2 0.04 0.09 0.08 -0.04 1.64 1.80 3m5pA1 LEU 218 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.52 3m5pA1 LEU 218 HG 0.06 0.19 0.04 -0.04 1.64 1.90 3m5pA1 LEU 218 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.79 3m5pA1 LEU 218 HD23 -0.02 -0.05 -0.19 -0.04 0.89 0.60 3m5pA1 ASP 219 H 0.02 0.57 -0.17 -0.55 8.40 8.28 3m5pA1 ASP 219 HA -0.01 0.01 0.51 -0.75 4.63 4.38 3m5pA1 ASP 219 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 3m5pA1 ASP 219 HB3 -0.01 0.13 0.17 -0.04 2.70 2.94 3m5pA1 HIS 220 H -0.12 0.33 -0.32 -0.55 8.41 7.75 3m5pA1 HIS 220 HA -0.21 0.08 0.52 -0.75 4.63 4.27 3m5pA1 HIS 220 HB2 -0.54 0.00 0.12 -0.04 3.26 2.81 3m5pA1 HIS 220 HB3 -0.55 0.09 0.20 -0.04 3.20 2.90 3m5pA1 HIS 220 HD2 -1.54 -0.03 -0.16 -0.04 6.97 5.20 3m5pA1 HIS 220 HE1 -0.19 0.00 0.00 -0.04 7.75 7.52 3m5pA1 TYR 221 H 0.05 0.46 0.10 -0.55 8.29 8.34 3m5pA1 TYR 221 HA -0.15 0.15 0.52 -0.75 4.56 4.33 3m5pA1 TYR 221 HB2 -0.07 0.02 0.12 -0.04 3.06 3.08 3m5pA1 TYR 221 HB3 -0.03 -0.07 -0.00 -0.04 2.98 2.84 3m5pA1 TYR 221 HD2 0.06 0.08 0.00 -0.04 7.15 7.25 3m5pA1 TYR 221 HE2 -0.12 0.08 -0.06 -0.04 6.85 6.70 3m5pA1 GLU 222 H 0.03 0.59 -0.07 -0.55 8.60 8.60 3m5pA1 GLU 222 HA -0.00 0.05 0.29 -0.75 4.29 3.87 3m5pA1 GLU 222 HB2 -0.01 0.14 -0.12 -0.04 2.09 2.07 3m5pA1 GLU 222 HB3 -0.01 -0.10 0.18 -0.04 1.99 2.03 3m5pA1 GLU 222 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 3m5pA1 GLU 222 HG3 -0.05 0.16 -0.31 -0.04 2.34 2.09 3m5pA1 ASP 223 H -0.00 0.11 -0.30 -0.55 8.40 7.67 3m5pA1 ASP 223 HA -0.03 0.14 0.77 -0.75 4.63 4.75 3m5pA1 ASP 223 HB2 0.08 0.31 -0.26 -0.04 2.71 2.79 3m5pA1 ASP 223 HB3 -0.13 -0.06 -0.00 -0.04 2.70 2.47 3m5pA1 GLU 224 H -0.07 0.27 0.11 -0.55 8.60 8.37 3m5pA1 GLU 224 HA -0.10 0.11 0.44 -0.75 4.29 3.98 3m5pA1 GLU 224 HB2 -0.07 0.00 0.12 -0.04 2.09 2.11 3m5pA1 GLU 224 HB3 -0.08 0.04 0.07 -0.04 1.99 1.97 3m5pA1 GLU 224 HG2 -0.06 -0.00 0.04 -0.04 2.34 2.27 3m5pA1 GLU 224 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 3m5pA1 LYS 225 H -0.18 0.14 -0.33 -0.55 8.42 7.49 3m5pA1 LYS 225 HA -0.14 0.00 0.39 -0.75 4.32 3.82 3m5pA1 LYS 225 HB2 -0.10 0.00 0.02 -0.04 1.87 1.75 3m5pA1 LYS 225 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 3m5pA1 LYS 225 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 3m5pA1 LYS 225 HG3 -0.04 0.00 0.03 -0.04 1.46 1.40 3m5pA1 LYS 225 HD2 0.06 0.00 0.02 -0.04 1.69 1.73 3m5pA1 LYS 225 HD3 0.07 0.00 0.02 -0.04 1.68 1.73 3m5pA1 LYS 225 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3m5pA1 LYS 225 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3m5pA1 ALA 226 H -0.65 0.52 -0.41 -0.55 8.40 7.31 3m5pA1 ALA 226 HA -1.14 0.08 0.41 -0.75 4.34 2.93 3m5pA1 ALA 226 HB3 -0.86 0.03 0.05 -0.04 1.41 0.60 3m5pA1 VAL 227 H -0.15 0.41 -0.29 -0.55 8.24 7.67 3m5pA1 VAL 227 HA 0.28 0.04 0.33 -0.75 4.13 4.03 3m5pA1 VAL 227 HB -0.05 0.09 0.13 -0.04 2.12 2.25 3m5pA1 VAL 227 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 3m5pA1 VAL 227 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.93 3m5pA1 ALA 228 H -0.07 0.27 -0.26 -0.55 8.40 7.79 3m5pA1 ALA 228 HA -0.21 0.02 0.41 -0.75 4.34 3.81 3m5pA1 ALA 228 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 3m5pA1 ASN 229 H 0.06 0.31 -0.24 -0.55 8.53 8.12 3m5pA1 ASN 229 HA 0.00 0.15 0.69 -0.75 4.76 4.85 3m5pA1 ASN 229 HB2 -0.09 -0.08 0.12 -0.04 2.88 2.79 3m5pA1 ASN 229 HB3 -0.17 0.17 0.22 -0.04 2.79 2.97 3m5pA1 ASN 229 HD21 -0.10 -0.07 -0.09 -0.04 7.03 6.73 3m5pA1 ASN 229 HD22 -0.20 0.56 -0.01 -0.04 7.74 8.05 3m5pA1 HIS 230 H 0.31 0.28 -0.21 -0.55 8.41 8.24 3m5pA1 HIS 230 HA 0.20 0.23 0.97 -0.75 4.63 5.28 3m5pA1 HIS 230 HB2 0.19 -0.01 0.04 -0.04 3.26 3.44 3m5pA1 HIS 230 HB3 0.03 -0.04 0.16 -0.04 3.20 3.31 3m5pA1 HIS 230 HD2 -0.01 0.13 0.08 -0.04 6.97 7.12 3m5pA1 HIS 230 HE1 0.21 0.07 -0.11 -0.04 7.75 7.88 3m5pA1 PHE 231 H 0.44 0.34 0.13 -0.55 8.34 8.69 3m5pA1 PHE 231 HA 0.16 0.34 1.07 -0.75 4.62 5.44 3m5pA1 PHE 231 HB2 0.17 0.07 0.10 -0.04 3.15 3.44 3m5pA1 PHE 231 HB3 0.18 -0.05 -0.09 -0.04 3.06 3.06 3m5pA1 PHE 231 HD2 0.15 0.00 -0.08 -0.04 7.28 7.31 3m5pA1 PHE 231 HE2 0.15 -0.05 -0.08 -0.04 7.38 7.36 3m5pA1 PHE 231 HZ 0.20 -0.12 -0.30 -0.04 7.32 7.06 3m5pA1 VAL 232 H 0.19 0.63 0.40 -0.55 8.24 8.92 3m5pA1 VAL 232 HA 0.37 0.21 0.65 -0.75 4.13 4.61 3m5pA1 VAL 232 HB 0.34 0.02 0.13 -0.04 2.12 2.56 3m5pA1 VAL 232 HG13 0.24 -0.01 -0.09 -0.04 0.97 1.07 3m5pA1 VAL 232 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.74 3m5pA1 ALA 233 H 0.26 0.60 0.39 -0.55 8.40 9.10 3m5pA1 ALA 233 HA 0.18 0.22 1.06 -0.75 4.34 5.04 3m5pA1 ALA 233 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.33 3m5pA1 ILE 234 H 0.15 0.76 0.37 -0.55 8.25 8.98 3m5pA1 ILE 234 HA 0.06 0.31 0.96 -0.75 4.18 4.76 3m5pA1 ILE 234 HB 0.05 -0.13 0.12 -0.04 1.89 1.88 3m5pA1 ILE 234 HG12 0.04 0.04 -0.17 -0.04 1.49 1.37 3m5pA1 ILE 234 HG13 0.06 -0.08 -0.41 -0.04 1.21 0.73 3m5pA1 ILE 234 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.63 3m5pA1 ILE 234 HD13 -0.01 0.03 -0.16 -0.04 0.88 0.69 3m5pA1 SER 235 H -0.08 0.56 0.27 -0.55 8.46 8.66 3m5pA1 SER 235 HA 0.01 0.08 0.54 -0.75 4.49 4.36 3m5pA1 SER 235 HB2 0.08 0.12 -0.33 -0.04 3.95 3.78 3m5pA1 SER 235 HB3 -0.19 -0.09 -0.28 -0.04 3.93 3.34 3m5pA1 SER 236 H -0.04 0.56 0.34 -0.55 8.46 8.77 3m5pA1 SER 236 HA -0.20 0.14 0.94 -0.75 4.49 4.62 3m5pA1 SER 236 HB2 -0.12 -0.08 0.11 -0.04 3.95 3.83 3m5pA1 SER 236 HB3 -0.12 0.04 0.04 -0.04 3.93 3.84 3m5pA1 LYS 237 H -0.07 0.15 -0.21 -0.55 8.42 7.74 3m5pA1 LYS 237 HA -0.04 0.19 0.80 -0.75 4.32 4.52 3m5pA1 LYS 237 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 3m5pA1 LYS 237 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 3m5pA1 LYS 237 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 3m5pA1 LYS 237 HG3 0.04 0.18 0.06 -0.04 1.46 1.70 3m5pA1 LYS 237 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 3m5pA1 LYS 237 HD3 -0.01 0.09 -0.11 -0.04 1.68 1.62 3m5pA1 LYS 237 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 3m5pA1 LYS 237 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3m5pA1 LEU 238 H -0.09 0.34 -0.06 -0.55 8.37 8.00 3m5pA1 LEU 238 HA -0.20 0.09 0.23 -0.75 4.35 3.71 3m5pA1 LEU 238 HB2 -0.08 0.05 0.02 -0.04 1.64 1.59 3m5pA1 LEU 238 HB3 -0.10 0.01 -0.00 -0.04 1.64 1.51 3m5pA1 LEU 238 HG -0.13 0.07 -0.09 -0.04 1.64 1.44 3m5pA1 LEU 238 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 3m5pA1 LEU 238 HD23 -0.17 -0.02 -0.30 -0.04 0.89 0.35 3m5pA1 ASP 239 H -0.05 0.12 -0.20 -0.55 8.40 7.72 3m5pA1 ASP 239 HA -0.03 0.00 0.46 -0.75 4.63 4.30 3m5pA1 ASP 239 HB2 -0.00 0.00 0.00 -0.04 2.71 2.67 3m5pA1 ASP 239 HB3 -0.01 0.00 0.07 -0.04 2.70 2.71 3m5pA1 LYS 240 H -0.04 0.22 -0.32 -0.55 8.42 7.72 3m5pA1 LYS 240 HA 0.05 0.12 0.46 -0.75 4.32 4.20 3m5pA1 LYS 240 HB2 0.05 0.11 0.10 -0.04 1.87 2.09 3m5pA1 LYS 240 HB3 0.22 0.11 0.04 -0.04 1.79 2.12 3m5pA1 LYS 240 HG2 0.07 0.03 -0.01 -0.04 1.46 1.51 3m5pA1 LYS 240 HG3 0.04 -0.14 -0.01 -0.04 1.46 1.32 3m5pA1 LYS 240 HD2 0.10 0.12 0.04 -0.04 1.69 1.91 3m5pA1 LYS 240 HD3 0.13 0.11 -0.07 -0.04 1.68 1.80 3m5pA1 LYS 240 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 3m5pA1 LYS 240 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 3m5pA1 VAL 241 H -0.29 0.22 -0.20 -0.55 8.24 7.43 3m5pA1 VAL 241 HA -0.62 0.09 0.43 -0.75 4.13 3.28 3m5pA1 VAL 241 HB -0.29 0.05 0.04 -0.04 2.12 1.88 3m5pA1 VAL 241 HG13 -0.22 0.04 -0.21 -0.04 0.97 0.54 3m5pA1 VAL 241 HG23 -1.13 0.03 -0.14 -0.04 0.95 -0.33 3m5pA1 LYS 242 H -0.09 0.44 -0.13 -0.55 8.42 8.09 3m5pA1 LYS 242 HA -0.01 0.00 0.41 -0.75 4.32 3.97 3m5pA1 LYS 242 HB2 -0.04 0.00 0.11 -0.04 1.87 1.90 3m5pA1 LYS 242 HB3 -0.02 0.00 0.09 -0.04 1.79 1.82 3m5pA1 LYS 242 HG2 -0.01 0.06 -0.14 -0.04 1.46 1.32 3m5pA1 LYS 242 HG3 -0.02 -0.07 -0.01 -0.04 1.46 1.32 3m5pA1 LYS 242 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 3m5pA1 LYS 242 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 3m5pA1 LYS 242 HE2 -0.02 -0.10 -0.00 -0.04 2.99 2.83 3m5pA1 LYS 242 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 3m5pA1 GLU 243 H 0.01 0.41 -0.22 -0.55 8.60 8.26 3m5pA1 GLU 243 HA 0.02 0.04 0.38 -0.75 4.29 3.97 3m5pA1 GLU 243 HB2 0.03 -0.00 0.12 -0.04 2.09 2.19 3m5pA1 GLU 243 HB3 0.08 0.08 0.14 -0.04 1.99 2.25 3m5pA1 GLU 243 HG2 0.06 0.04 -0.13 -0.04 2.34 2.27 3m5pA1 GLU 243 HG3 0.02 -0.01 0.03 -0.04 2.34 2.35 3m5pA1 PHE 244 H 0.21 0.29 -0.41 -0.55 8.34 7.88 3m5pA1 PHE 244 HA 0.03 0.05 0.52 -0.75 4.62 4.48 3m5pA1 PHE 244 HB2 0.27 0.01 0.10 -0.04 3.15 3.48 3m5pA1 PHE 244 HB3 0.15 0.07 0.12 -0.04 3.06 3.36 3m5pA1 PHE 244 HD2 0.03 -0.01 -0.16 -0.04 7.28 7.10 3m5pA1 PHE 244 HE2 -0.19 -0.01 -0.09 -0.04 7.38 7.05 3m5pA1 PHE 244 HZ -0.12 0.01 -0.29 -0.04 7.32 6.88 3m5pA1 GLY 245 H 0.08 0.29 -0.24 -0.55 8.43 8.01 3m5pA1 GLY 245 HA2 -0.05 0.03 0.20 -0.51 4.01 3.68 3m5pA1 GLY 245 HA3 -0.13 0.15 0.84 -0.51 4.01 4.36 3m5pA1 ILE 246 H 0.12 0.31 0.05 -0.55 8.25 8.18 3m5pA1 ILE 246 HA -0.00 0.17 0.83 -0.75 4.18 4.43 3m5pA1 ILE 246 HB 0.08 -0.06 -0.06 -0.04 1.89 1.81 3m5pA1 ILE 246 HG12 0.13 0.11 -0.17 -0.04 1.49 1.53 3m5pA1 ILE 246 HG13 0.19 -0.03 -0.39 -0.04 1.21 0.95 3m5pA1 ILE 246 HG23 0.12 0.03 -0.27 -0.04 0.93 0.78 3m5pA1 ILE 246 HD13 0.18 -0.01 -0.22 -0.04 0.88 0.78 3m5pA1 ASP 247 H -0.06 0.19 0.08 -0.55 8.40 8.06 3m5pA1 ASP 247 HA 0.00 0.17 0.45 -0.75 4.63 4.50 3m5pA1 ASP 247 HB2 0.02 -0.07 0.14 -0.04 2.71 2.76 3m5pA1 ASP 247 HB3 -0.01 0.15 0.05 -0.04 2.70 2.84 3m5pA1 LEU 248 H 0.01 0.20 0.14 -0.55 8.37 8.17 3m5pA1 LEU 248 HA -0.04 0.10 0.32 -0.75 4.35 3.97 3m5pA1 LEU 248 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 3m5pA1 LEU 248 HB3 -0.05 0.00 0.06 -0.04 1.64 1.61 3m5pA1 LEU 248 HG -0.02 0.01 0.06 -0.04 1.64 1.64 3m5pA1 LEU 248 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 3m5pA1 LEU 248 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 3m5pA1 GLU 249 H 0.07 0.10 -0.18 -0.55 8.60 8.05 3m5pA1 GLU 249 HA -0.07 0.00 0.46 -0.75 4.29 3.93 3m5pA1 GLU 249 HB2 0.05 -0.07 0.09 -0.04 2.09 2.11 3m5pA1 GLU 249 HB3 -0.00 0.00 -0.06 -0.04 1.99 1.89 3m5pA1 GLU 249 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 3m5pA1 GLU 249 HG3 -0.05 0.00 0.09 -0.04 2.34 2.34 3m5pA1 HIS 250 H 0.22 0.24 -0.56 -0.55 8.41 7.77 3m5pA1 HIS 250 HA 0.20 0.24 0.79 -0.75 4.63 5.11 3m5pA1 HIS 250 HB2 0.12 -0.01 0.05 -0.04 3.26 3.38 3m5pA1 HIS 250 HB3 0.24 0.09 0.28 -0.04 3.20 3.77 3m5pA1 HIS 250 HD2 0.48 0.21 0.15 -0.04 6.97 7.76 3m5pA1 HIS 250 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 3m5pA1 CYS 251 H -0.12 0.38 -0.32 -0.55 8.50 7.88 3m5pA1 CYS 251 HA 0.05 0.00 0.99 -0.75 4.58 4.86 3m5pA1 CYS 251 HB2 -0.06 0.00 -0.17 -0.04 2.97 2.70 3m5pA1 CYS 251 HB3 -0.12 0.00 0.05 -0.04 2.97 2.86 3m5pA1 TYR 252 H 0.09 0.63 0.31 -0.55 8.29 8.77 3m5pA1 TYR 252 HA -0.07 0.10 0.84 -0.75 4.56 4.67 3m5pA1 TYR 252 HB2 -0.04 0.05 0.17 -0.04 3.06 3.20 3m5pA1 TYR 252 HB3 -0.06 -0.03 0.06 -0.04 2.98 2.91 3m5pA1 TYR 252 HD2 -0.01 0.03 -0.12 -0.04 7.15 7.01 3m5pA1 TYR 252 HE2 0.02 0.02 -0.22 -0.04 6.85 6.62 3m5pA1 LYS 253 H -0.18 0.14 0.08 -0.55 8.42 7.90 3m5pA1 LYS 253 HA -0.25 0.35 0.48 -0.75 4.32 4.15 3m5pA1 LYS 253 HB2 -0.42 0.05 0.12 -0.04 1.87 1.58 3m5pA1 LYS 253 HB3 -0.25 -0.02 0.01 -0.04 1.79 1.50 3m5pA1 LYS 253 HG2 -0.30 -0.03 0.09 -0.04 1.46 1.18 3m5pA1 LYS 253 HG3 -0.98 0.02 -0.02 -0.04 1.46 0.44 3m5pA1 LYS 253 HD2 -0.33 0.01 0.00 -0.04 1.69 1.33 3m5pA1 LYS 253 HD3 -0.15 0.00 0.01 -0.04 1.68 1.50 3m5pA1 LYS 253 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 3m5pA1 LYS 253 HE3 0.15 -0.01 -0.04 -0.04 2.99 3.05 3m5pA1 TRP 255 HA -0.38 0.02 0.27 -0.75 4.62 3.78 3m5pA1 TRP 255 HB2 -2.48 -0.03 -0.06 -0.04 3.23 0.61 3m5pA1 TRP 255 HB3 -1.46 -0.05 0.02 -0.04 3.23 1.70 3m5pA1 TRP 255 HD1 -0.07 0.03 -0.00 -0.04 7.22 7.13 3m5pA1 TRP 255 HE1 0.06 0.03 -0.06 -0.04 10.20 10.19 3m5pA1 TRP 255 HE3 -0.63 -0.05 0.05 -0.04 7.59 6.92 3m5pA1 TRP 255 HZ2 0.09 0.07 -0.13 -0.04 7.44 7.43 3m5pA1 TRP 255 HZ3 0.10 -0.01 0.04 -0.04 7.13 7.21 3m5pA1 TRP 255 HH2 0.12 0.04 -0.04 -0.04 7.19 7.27 3m5pA1 ASP 256 H -0.11 0.16 0.12 -0.55 8.40 8.02 3m5pA1 ASP 256 HA -0.03 0.00 0.35 -0.75 4.63 4.20 3m5pA1 ASP 256 HB2 0.06 0.05 0.09 -0.04 2.71 2.86 3m5pA1 ASP 256 HB3 0.02 0.00 0.12 -0.04 2.70 2.81 3m5pA1 TRP 257 H -0.46 0.04 -0.40 -0.55 7.97 6.61 3m5pA1 TRP 257 HA 0.06 0.36 0.43 -0.75 4.62 4.72 3m5pA1 TRP 257 HB2 -0.02 -0.17 -0.20 -0.04 3.23 2.80 3m5pA1 TRP 257 HB3 0.02 -0.01 -0.11 -0.04 3.23 3.10 3m5pA1 TRP 257 HD1 0.05 0.01 -0.05 -0.04 7.22 7.18 3m5pA1 TRP 257 HE1 -0.10 0.06 -0.05 -0.04 10.20 10.06 3m5pA1 TRP 257 HE3 0.05 -0.14 -0.59 -0.04 7.59 6.86 3m5pA1 TRP 257 HZ2 -1.31 -0.01 -0.07 -0.04 7.44 6.00 3m5pA1 TRP 257 HZ3 -0.01 0.04 -0.17 -0.04 7.13 6.95 3m5pA1 TRP 257 HH2 -0.99 0.03 -0.10 -0.04 7.19 6.09 3m5pA1 VAL 258 H -0.02 0.50 -0.57 -0.55 8.24 7.60 3m5pA1 VAL 258 HA 0.36 0.02 0.71 -0.75 4.13 4.47 3m5pA1 VAL 258 HB 0.05 0.14 0.08 -0.04 2.12 2.35 3m5pA1 VAL 258 HG13 0.25 0.01 -0.21 -0.04 0.97 0.98 3m5pA1 VAL 258 HG23 0.14 -0.03 -0.10 -0.04 0.95 0.92 3m5pA1 GLY 259 H 0.29 0.13 -0.06 -0.55 8.43 8.24 3m5pA1 GLY 259 HA2 0.15 0.13 0.52 -0.51 4.01 4.30 3m5pA1 GLY 259 HA3 0.32 0.09 0.22 -0.51 4.01 4.13 3m5pA1 GLY 260 H 0.05 0.20 0.13 -0.55 8.43 8.25 3m5pA1 GLY 260 HA2 0.03 0.09 0.24 -0.51 4.01 3.86 3m5pA1 GLY 260 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.78 3m5pA1 ARG 261 H -0.08 0.17 -0.19 -0.55 8.46 7.82 3m5pA1 ARG 261 HA -0.23 0.04 0.50 -0.75 4.34 3.90 3m5pA1 ARG 261 HB2 -0.49 0.05 -0.03 -0.04 1.90 1.39 3m5pA1 ARG 261 HB3 -0.25 -0.06 -0.04 -0.04 1.80 1.41 3m5pA1 ARG 261 HG2 -0.18 -0.16 -0.11 -0.04 1.67 1.18 3m5pA1 ARG 261 HG3 -1.00 0.06 -0.20 -0.04 1.67 0.48 3m5pA1 ARG 261 HD2 -0.26 0.24 -0.16 -0.04 3.22 3.00 3m5pA1 ARG 261 HD3 -0.17 -0.11 -0.15 -0.04 3.22 2.76 3m5pA1 TYR 262 H 0.07 0.44 -0.80 -0.55 8.29 7.45 3m5pA1 TYR 262 HA 0.18 0.16 0.66 -0.75 4.56 4.80 3m5pA1 TYR 262 HB2 0.02 -0.04 0.03 -0.04 3.06 3.03 3m5pA1 TYR 262 HB3 -0.23 -0.06 0.15 -0.04 2.98 2.80 3m5pA1 TYR 262 HD2 -0.07 -0.08 -0.08 -0.04 7.15 6.87 3m5pA1 TYR 262 HE2 0.07 0.07 -0.05 -0.04 6.85 6.90 3m5pA1 SER 263 H 0.09 0.32 -0.10 -0.55 8.46 8.23 3m5pA1 SER 263 HA 0.29 0.18 0.72 -0.75 4.49 4.92 3m5pA1 SER 263 HB2 0.11 -0.11 -0.02 -0.04 3.95 3.89 3m5pA1 SER 263 HB3 0.11 0.11 -0.17 -0.04 3.93 3.94 3m5pA1 LEU 264 H -0.13 0.15 -0.14 -0.55 8.37 7.70 3m5pA1 LEU 264 HA -0.06 0.09 0.02 -0.75 4.35 3.65 3m5pA1 LEU 264 HB2 -0.27 0.08 -0.15 -0.04 1.64 1.25 3m5pA1 LEU 264 HB3 -0.23 -0.07 -0.06 -0.04 1.64 1.25 3m5pA1 LEU 264 HG -1.27 -0.08 -0.15 -0.04 1.64 0.11 3m5pA1 LEU 264 HD13 -1.25 0.03 -0.39 -0.04 0.93 -0.72 3m5pA1 LEU 264 HD23 -0.62 0.03 -0.10 -0.04 0.89 0.16 3m5pA1 TRP 265 H -0.11 0.06 -0.61 -0.55 7.97 6.76 3m5pA1 TRP 265 HA 0.14 0.09 0.39 -0.75 4.62 4.48 3m5pA1 TRP 265 HB2 0.19 0.04 -0.14 -0.04 3.23 3.28 3m5pA1 TRP 265 HB3 0.09 0.01 -0.06 -0.04 3.23 3.23 3m5pA1 TRP 265 HD1 0.20 0.30 -0.15 -0.04 7.22 7.53 3m5pA1 TRP 265 HE1 0.15 0.01 -0.12 -0.04 10.20 10.20 3m5pA1 TRP 265 HE3 -0.11 -0.00 -0.14 -0.04 7.59 7.30 3m5pA1 TRP 265 HZ2 0.05 -0.00 -0.14 -0.04 7.44 7.31 3m5pA1 TRP 265 HZ3 -0.10 0.04 -0.16 -0.04 7.13 6.86 3m5pA1 TRP 265 HH2 -0.02 0.06 0.05 -0.04 7.19 7.24 3m5pA1 SER 266 H 0.30 0.38 -0.40 -0.55 8.46 8.20 3m5pA1 SER 266 HA 0.40 0.19 0.61 -0.75 4.49 4.93 3m5pA1 SER 266 HB2 0.26 -0.01 0.14 -0.04 3.95 4.30 3m5pA1 SER 266 HB3 0.34 0.01 0.05 -0.04 3.93 4.28 3m5pA1 SER 267 H 0.13 0.21 0.07 -0.55 8.46 8.33 3m5pA1 SER 267 HA 0.02 0.09 0.32 -0.75 4.49 4.17 3m5pA1 SER 267 HB2 -0.00 0.05 -0.03 -0.04 3.95 3.93 3m5pA1 SER 267 HB3 0.01 0.01 0.01 -0.04 3.93 3.93 3m5pA1 ILE 268 H 0.06 0.03 -0.48 -0.55 8.25 7.31 3m5pA1 ILE 268 HA 0.01 0.04 0.34 -0.75 4.18 3.81 3m5pA1 ILE 268 HB 0.05 0.22 -0.19 -0.04 1.89 1.93 3m5pA1 ILE 268 HG12 0.02 -0.05 -0.13 -0.04 1.49 1.29 3m5pA1 ILE 268 HG13 0.03 -0.03 -0.15 -0.04 1.21 1.02 3m5pA1 ILE 268 HG23 0.01 0.02 -0.27 -0.04 0.93 0.66 3m5pA1 ILE 268 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 3m5pA1 GLY 269 H 0.05 0.44 -0.52 -0.55 8.43 7.86 3m5pA1 GLY 269 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 3m5pA1 GLY 269 HA3 0.02 0.25 0.20 -0.51 4.01 3.97 3m5pA1 SER 271 HA 0.21 -0.04 0.21 -0.75 4.49 4.11 3m5pA1 SER 271 HB2 -0.03 0.01 -0.12 -0.04 3.95 3.77 3m5pA1 SER 271 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.88 3m5pA1 ILE 272 H -0.03 0.35 -1.29 -0.55 8.25 6.73 3m5pA1 ILE 272 HA 0.04 0.07 0.46 -0.75 4.18 4.00 3m5pA1 ILE 272 HB 0.03 0.20 0.14 -0.04 1.89 2.22 3m5pA1 ILE 272 HG12 0.01 0.05 -0.05 -0.04 1.49 1.46 3m5pA1 ILE 272 HG13 0.02 -0.03 -0.08 -0.04 1.21 1.09 3m5pA1 ILE 272 HG23 0.11 -0.03 -0.21 -0.04 0.93 0.76 3m5pA1 ILE 272 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.69 3m5pA1 ALA 273 H -0.27 0.54 0.08 -0.55 8.40 8.19 3m5pA1 ALA 273 HA -0.08 0.08 0.19 -0.75 4.34 3.77 3m5pA1 ALA 273 HB3 -0.34 -0.00 -0.14 -0.04 1.41 0.88 3m5pA1 PHE 274 H -0.07 0.16 -0.52 -0.55 8.34 7.35 3m5pA1 PHE 274 HA -0.09 0.04 0.37 -0.75 4.62 4.18 3m5pA1 PHE 274 HB2 -0.15 0.07 -0.04 -0.04 3.15 2.99 3m5pA1 PHE 274 HB3 -0.14 0.05 -0.14 -0.04 3.06 2.80 3m5pA1 PHE 274 HD2 -0.15 0.05 -0.05 -0.04 7.28 7.09 3m5pA1 PHE 274 HE2 -0.23 0.01 -0.11 -0.04 7.38 7.01 3m5pA1 PHE 274 HZ -0.37 0.01 -0.19 -0.04 7.32 6.73 3m5pA1 ALA 275 H -0.02 0.33 -0.47 -0.55 8.40 7.69 3m5pA1 ALA 275 HA -0.19 0.16 0.79 -0.75 4.34 4.35 3m5pA1 ALA 275 HB3 -0.47 0.02 0.08 -0.04 1.41 1.00 3m5pA1 ILE 276 H -0.02 0.48 0.09 -0.55 8.25 8.24 3m5pA1 ILE 276 HA 0.08 0.25 0.76 -0.75 4.18 4.52 3m5pA1 ILE 276 HB 0.13 -0.02 0.05 -0.04 1.89 2.01 3m5pA1 ILE 276 HG12 0.04 0.25 -0.13 -0.04 1.49 1.61 3m5pA1 ILE 276 HG13 0.05 0.04 -0.29 -0.04 1.21 0.97 3m5pA1 ILE 276 HG23 0.18 -0.00 -0.23 -0.04 0.93 0.84 3m5pA1 ILE 276 HD13 0.04 -0.04 -0.22 -0.04 0.88 0.62 3m5pA1 GLY 277 H 0.01 0.46 -0.10 -0.55 8.43 8.25 3m5pA1 GLY 277 HA2 0.04 0.12 0.34 -0.51 4.01 3.99 3m5pA1 GLY 277 HA3 0.06 0.11 0.55 -0.51 4.01 4.23 3m5pA1 TYR 278 H 0.14 0.22 0.14 -0.55 8.29 8.24 3m5pA1 TYR 278 HA 0.06 0.08 0.28 -0.75 4.56 4.22 3m5pA1 TYR 278 HB2 -0.05 0.06 0.10 -0.04 3.06 3.13 3m5pA1 TYR 278 HB3 0.02 0.05 0.05 -0.04 2.98 3.06 3m5pA1 TYR 278 HD2 -0.05 0.02 -0.13 -0.04 7.15 6.94 3m5pA1 TYR 278 HE2 -0.05 0.03 -0.07 -0.04 6.85 6.71 3m5pA1 ASP 279 H 0.12 0.16 -0.07 -0.55 8.40 8.06 3m5pA1 ASP 279 HA 0.12 0.07 0.35 -0.75 4.63 4.41 3m5pA1 ASP 279 HB2 0.08 0.06 0.09 -0.04 2.71 2.90 3m5pA1 ASP 279 HB3 0.07 0.03 -0.03 -0.04 2.70 2.73 3m5pA1 ASN 280 H 0.06 0.29 -0.27 -0.55 8.53 8.06 3m5pA1 ASN 280 HA 0.01 -0.03 0.53 -0.75 4.76 4.51 3m5pA1 ASN 280 HB2 0.05 0.34 -0.01 -0.04 2.88 3.22 3m5pA1 ASN 280 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.64 3m5pA1 ASN 280 HD21 0.21 -0.02 0.09 -0.04 7.03 7.28 3m5pA1 ASN 280 HD22 0.14 0.47 0.21 -0.04 7.74 8.52 3m5pA1 PHE 281 H 0.03 0.44 -0.28 -0.55 8.34 7.99 3m5pA1 PHE 281 HA -0.12 0.04 0.49 -0.75 4.62 4.27 3m5pA1 PHE 281 HB2 -0.29 0.05 0.00 -0.04 3.15 2.88 3m5pA1 PHE 281 HB3 -0.78 0.11 0.12 -0.04 3.06 2.47 3m5pA1 PHE 281 HD2 -0.44 -0.02 -0.09 -0.04 7.28 6.69 3m5pA1 PHE 281 HE2 0.00 0.08 -0.03 -0.04 7.38 7.39 3m5pA1 PHE 281 HZ 0.08 0.16 -0.08 -0.04 7.32 7.44 3m5pA1 GLU 282 H -0.08 0.59 -0.15 -0.55 8.60 8.42 3m5pA1 GLU 282 HA -0.09 0.00 0.41 -0.75 4.29 3.85 3m5pA1 GLU 282 HB2 0.05 0.00 0.16 -0.04 2.09 2.26 3m5pA1 GLU 282 HB3 0.06 0.00 0.03 -0.04 1.99 2.04 3m5pA1 GLU 282 HG2 0.06 0.00 0.03 -0.04 2.34 2.38 3m5pA1 GLU 282 HG3 0.23 0.00 -0.01 -0.04 2.34 2.51 3m5pA1 LYS 283 H -0.01 0.44 -0.27 -0.55 8.42 8.03 3m5pA1 LYS 283 HA 0.11 0.00 0.46 -0.75 4.32 4.14 3m5pA1 LYS 283 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 3m5pA1 LYS 283 HB3 0.10 0.00 -0.00 -0.04 1.79 1.85 3m5pA1 LYS 283 HG2 0.07 0.00 0.01 -0.04 1.46 1.50 3m5pA1 LYS 283 HG3 0.04 0.00 0.05 -0.04 1.46 1.51 3m5pA1 LYS 283 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 3m5pA1 LYS 283 HD3 0.03 0.00 0.00 -0.04 1.68 1.68 3m5pA1 LYS 283 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 3m5pA1 LYS 283 HE3 0.05 0.00 -0.10 -0.04 2.99 2.90 3m5pA1 LEU 284 H -0.08 0.65 -0.17 -0.55 8.37 8.23 3m5pA1 LEU 284 HA -0.00 0.20 0.32 -0.75 4.35 4.12 3m5pA1 LEU 284 HB2 -0.09 0.02 0.09 -0.04 1.64 1.62 3m5pA1 LEU 284 HB3 -0.28 0.22 0.16 -0.04 1.64 1.71 3m5pA1 LEU 284 HG 0.10 -0.07 -0.23 -0.04 1.64 1.40 3m5pA1 LEU 284 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 3m5pA1 LEU 284 HD23 -0.27 0.02 -0.10 -0.04 0.89 0.50 3m5pA1 LEU 285 H -0.20 0.53 -0.17 -0.55 8.37 7.98 3m5pA1 LEU 285 HA 0.10 0.00 0.38 -0.75 4.35 4.07 3m5pA1 LEU 285 HB2 -0.07 0.09 0.15 -0.04 1.64 1.77 3m5pA1 LEU 285 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 3m5pA1 LEU 285 HG -0.64 0.11 0.05 -0.04 1.64 1.12 3m5pA1 LEU 285 HD13 0.06 0.00 0.00 -0.04 0.93 0.95 3m5pA1 LEU 285 HD23 0.19 0.03 -0.03 -0.04 0.89 1.04 3m5pA1 ALA 286 H 0.01 0.48 -0.21 -0.55 8.40 8.13 3m5pA1 ALA 286 HA 0.08 0.09 0.39 -0.75 4.34 4.15 3m5pA1 ALA 286 HB3 0.19 0.02 0.11 -0.04 1.41 1.69 3m5pA1 GLY 287 H -0.22 0.50 -0.17 -0.55 8.43 8.00 3m5pA1 GLY 287 HA2 -1.45 -0.01 0.46 -0.51 4.01 2.50 3m5pA1 GLY 287 HA3 -0.64 0.24 0.45 -0.51 4.01 3.54 3m5pA1 ALA 288 H -0.11 0.43 -0.22 -0.55 8.40 7.94 3m5pA1 ALA 288 HA -0.16 0.07 0.27 -0.75 4.34 3.76 3m5pA1 ALA 288 HB3 -0.62 0.03 0.06 -0.04 1.41 0.85 3m5pA1 TYR 289 H -0.00 0.65 -0.06 -0.55 8.29 8.32 3m5pA1 TYR 289 HA -0.05 -0.02 0.41 -0.75 4.56 4.15 3m5pA1 TYR 289 HB2 -0.05 0.35 0.13 -0.04 3.06 3.46 3m5pA1 TYR 289 HB3 -0.02 0.10 0.16 -0.04 2.98 3.18 3m5pA1 TYR 289 HD2 0.02 0.09 -0.08 -0.04 7.15 7.14 3m5pA1 TYR 289 HE2 0.02 0.05 -0.03 -0.04 6.85 6.85 3m5pA1 SER 290 H -0.01 0.51 -0.25 -0.55 8.46 8.16 3m5pA1 SER 290 HA -0.03 0.01 0.38 -0.75 4.49 4.10 3m5pA1 SER 290 HB2 0.28 -0.06 0.06 -0.04 3.95 4.19 3m5pA1 SER 290 HB3 0.18 0.06 0.13 -0.04 3.93 4.26 3m5pA1 VAL 291 H -0.07 0.42 -0.24 -0.55 8.24 7.80 3m5pA1 VAL 291 HA -0.30 0.01 0.61 -0.75 4.13 3.70 3m5pA1 VAL 291 HB -0.07 0.13 0.17 -0.04 2.12 2.30 3m5pA1 VAL 291 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 3m5pA1 VAL 291 HG23 -0.12 0.05 0.04 -0.04 0.95 0.87 3m5pA1 ASP 292 H -0.06 0.62 0.01 -0.55 8.40 8.43 3m5pA1 ASP 292 HA 0.31 0.01 0.48 -0.75 4.63 4.67 3m5pA1 ASP 292 HB2 -0.14 0.11 0.16 -0.04 2.71 2.81 3m5pA1 ASP 292 HB3 0.32 -0.03 -0.02 -0.04 2.70 2.93 3m5pA1 LYS 293 H -0.37 0.63 -0.15 -0.55 8.42 7.98 3m5pA1 LYS 293 HA -0.29 0.02 0.42 -0.75 4.32 3.72 3m5pA1 LYS 293 HB2 -0.63 -0.01 0.09 -0.04 1.87 1.27 3m5pA1 LYS 293 HB3 -0.20 0.12 0.13 -0.04 1.79 1.79 3m5pA1 LYS 293 HG2 -0.07 0.01 -0.18 -0.04 1.46 1.18 3m5pA1 LYS 293 HG3 -0.12 -0.02 0.01 -0.04 1.46 1.29 3m5pA1 LYS 293 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 3m5pA1 LYS 293 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3m5pA1 LYS 293 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.98 3m5pA1 LYS 293 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3m5pA1 HIS 294 H -0.02 0.48 -0.11 -0.55 8.41 8.21 3m5pA1 HIS 294 HA -0.06 0.02 0.48 -0.75 4.63 4.31 3m5pA1 HIS 294 HB2 -0.25 -0.00 0.17 -0.04 3.26 3.13 3m5pA1 HIS 294 HB3 -0.30 0.08 0.26 -0.04 3.20 3.20 3m5pA1 HIS 294 HD2 -0.08 0.04 -0.07 -0.04 6.97 6.81 3m5pA1 HIS 294 HE1 0.03 0.25 0.14 -0.04 7.75 8.13 3m5pA1 PHE 295 H 0.13 0.65 -0.14 -0.55 8.34 8.43 3m5pA1 PHE 295 HA -0.20 -0.03 0.37 -0.75 4.62 4.02 3m5pA1 PHE 295 HB2 -0.00 -0.04 0.08 -0.04 3.15 3.15 3m5pA1 PHE 295 HB3 -0.17 0.10 0.17 -0.04 3.06 3.12 3m5pA1 PHE 295 HD2 -0.31 -0.04 -0.02 -0.04 7.28 6.87 3m5pA1 PHE 295 HE2 -0.04 -0.00 -0.07 -0.04 7.38 7.23 3m5pA1 PHE 295 HZ 0.24 -0.00 -0.07 -0.04 7.32 7.45 3m5pA1 LYS 296 H -0.22 0.58 -0.10 -0.55 8.42 8.12 3m5pA1 LYS 296 HA -0.53 0.00 0.40 -0.75 4.32 3.43 3m5pA1 LYS 296 HB2 -0.96 0.00 0.12 -0.04 1.87 0.99 3m5pA1 LYS 296 HB3 -0.47 0.00 0.10 -0.04 1.79 1.38 3m5pA1 LYS 296 HG2 -0.43 0.00 -0.09 -0.04 1.46 0.90 3m5pA1 LYS 296 HG3 -0.79 0.00 0.00 -0.04 1.46 0.64 3m5pA1 LYS 296 HD2 -1.54 -0.03 -0.04 -0.04 1.69 0.04 3m5pA1 LYS 296 HD3 -0.51 -0.03 -0.05 -0.04 1.68 1.05 3m5pA1 LYS 296 HE2 -0.40 0.05 -0.04 -0.04 2.99 2.55 3m5pA1 LYS 296 HE3 -0.30 -0.06 -0.05 -0.04 2.99 2.53 3m5pA1 GLU 297 H -0.24 0.35 -0.37 -0.55 8.60 7.80 3m5pA1 GLU 297 HA -0.19 0.16 0.61 -0.75 4.29 4.12 3m5pA1 GLU 297 HB2 -0.13 0.12 0.05 -0.04 2.09 2.10 3m5pA1 GLU 297 HB3 -0.11 -0.07 0.05 -0.04 1.99 1.81 3m5pA1 GLU 297 HG2 -0.16 -0.00 -0.10 -0.04 2.34 2.04 3m5pA1 GLU 297 HG3 -0.21 -0.02 -0.05 -0.04 2.34 2.02 3m5pA1 THR 298 H -0.23 0.34 -0.09 -0.55 8.28 7.74 3m5pA1 THR 298 HA -0.12 0.05 0.64 -0.75 4.39 4.21 3m5pA1 THR 298 HB -0.37 -0.00 0.03 -0.04 4.32 3.93 3m5pA1 THR 298 HG23 -0.07 0.08 -0.20 -0.04 1.22 0.98 3m5pA1 GLU 299 H -0.09 0.12 0.16 -0.55 8.60 8.24 3m5pA1 GLU 299 HA -0.21 0.10 0.41 -0.75 4.29 3.84 3m5pA1 GLU 299 HB2 -0.11 -0.05 0.09 -0.04 2.09 1.98 3m5pA1 GLU 299 HB3 -0.10 0.11 0.14 -0.04 1.99 2.09 3m5pA1 GLU 299 HG2 -0.03 0.03 0.08 -0.04 2.34 2.38 3m5pA1 GLU 299 HG3 -0.01 -0.19 -0.15 -0.04 2.34 1.95 3m5pA1 PHE 300 H -0.21 0.15 0.16 -0.55 8.34 7.90 3m5pA1 PHE 300 HA -0.07 0.15 0.23 -0.75 4.62 4.17 3m5pA1 PHE 300 HB2 -0.04 -0.03 0.11 -0.04 3.15 3.14 3m5pA1 PHE 300 HB3 -0.04 0.02 0.00 -0.04 3.06 3.00 3m5pA1 PHE 300 HD2 -0.08 0.04 -0.05 -0.04 7.28 7.15 3m5pA1 PHE 300 HE2 -0.12 0.14 -0.17 -0.04 7.38 7.18 3m5pA1 PHE 300 HZ -0.10 -0.08 -0.15 -0.04 7.32 6.95 3m5pA1 SER 301 H 0.08 0.07 -0.18 -0.55 8.46 7.89 3m5pA1 SER 301 HA 0.10 0.09 0.36 -0.75 4.49 4.29 3m5pA1 SER 301 HB2 0.08 0.06 0.08 -0.04 3.95 4.13 3m5pA1 SER 301 HB3 0.06 -0.04 0.06 -0.04 3.93 3.98 3m5pA1 LYS 302 H 0.07 0.46 -0.51 -0.55 8.42 7.88 3m5pA1 LYS 302 HA 0.13 0.00 0.76 -0.75 4.32 4.46 3m5pA1 LYS 302 HB2 0.04 0.00 -0.00 -0.04 1.87 1.87 3m5pA1 LYS 302 HB3 0.10 0.00 0.16 -0.04 1.79 2.01 3m5pA1 LYS 302 HG2 0.06 0.00 -0.31 -0.04 1.46 1.16 3m5pA1 LYS 302 HG3 0.05 0.00 -0.03 -0.04 1.46 1.44 3m5pA1 LYS 302 HD2 0.12 -0.02 0.07 -0.04 1.69 1.82 3m5pA1 LYS 302 HD3 0.11 0.20 -0.07 -0.04 1.68 1.88 3m5pA1 LYS 302 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.93 3m5pA1 LYS 302 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 3m5pA1 ASN 303 H 0.07 0.47 -0.20 -0.55 8.53 8.32 3m5pA1 ASN 303 HA -0.07 0.08 0.56 -0.75 4.76 4.58 3m5pA1 ASN 303 HB2 0.02 0.25 -0.27 -0.04 2.88 2.84 3m5pA1 ASN 303 HB3 0.06 -0.00 0.15 -0.04 2.79 2.95 3m5pA1 ASN 303 HD21 -0.11 0.21 0.13 -0.04 7.03 7.23 3m5pA1 ASN 303 HD22 0.01 0.40 -0.02 -0.04 7.74 8.09 3m5pA1 ILE 304 H 0.60 0.18 0.09 -0.55 8.25 8.56 3m5pA1 ILE 304 HA -0.31 0.06 0.05 -0.75 4.18 3.22 3m5pA1 ILE 304 HB -0.21 0.01 0.08 -0.04 1.89 1.73 3m5pA1 ILE 304 HG12 -0.20 0.01 -0.11 -0.04 1.49 1.14 3m5pA1 ILE 304 HG13 0.04 0.07 -0.06 -0.04 1.21 1.21 3m5pA1 ILE 304 HG23 -1.09 -0.00 -0.19 -0.04 0.93 -0.39 3m5pA1 ILE 304 HD13 -0.17 -0.01 -0.19 -0.04 0.88 0.47 3m5pA1 PRO 305 HA -0.23 0.11 0.37 -0.51 4.44 4.17 3m5pA1 PRO 305 HB2 -0.21 0.05 -0.15 -0.04 2.28 1.93 3m5pA1 PRO 305 HB3 -0.23 0.02 -0.05 -0.04 2.02 1.72 3m5pA1 PRO 305 HG2 -0.06 0.05 0.01 -0.04 2.03 1.98 3m5pA1 PRO 305 HG3 -0.11 0.02 0.07 -0.04 2.03 1.97 3m5pA1 PRO 305 HD2 0.17 0.08 -0.05 -0.04 3.68 3.83 3m5pA1 PRO 305 HD3 0.01 0.04 0.10 -0.04 3.65 3.76 3m5pA1 VAL 306 H -0.01 0.10 -0.36 -0.55 8.24 7.41 3m5pA1 VAL 306 HA -0.17 0.04 0.48 -0.75 4.13 3.73 3m5pA1 VAL 306 HB -0.10 0.16 0.11 -0.04 2.12 2.25 3m5pA1 VAL 306 HG13 -0.39 -0.04 -0.10 -0.04 0.97 0.40 3m5pA1 VAL 306 HG23 -0.18 -0.02 -0.01 -0.04 0.95 0.70 3m5pA1 ILE 307 H -0.13 0.55 -0.13 -0.55 8.25 7.99 3m5pA1 ILE 307 HA -0.14 -0.04 0.27 -0.75 4.18 3.52 3m5pA1 ILE 307 HB -0.19 0.12 0.03 -0.04 1.89 1.82 3m5pA1 ILE 307 HG12 -0.05 0.19 -0.09 -0.04 1.49 1.50 3m5pA1 ILE 307 HG13 -0.08 -0.00 -0.15 -0.04 1.21 0.93 3m5pA1 ILE 307 HG23 -0.71 -0.03 -0.01 -0.04 0.93 0.14 3m5pA1 ILE 307 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.68 3m5pA1 ALA 309 HA -0.17 -0.10 0.32 -0.75 4.34 3.64 3m5pA1 ALA 309 HB3 -0.26 0.01 0.11 -0.04 1.41 1.23 3m5pA1 LEU 310 H -0.17 0.71 -0.59 -0.55 8.37 7.78 3m5pA1 LEU 310 HA -0.17 -0.02 0.34 -0.75 4.35 3.75 3m5pA1 LEU 310 HB2 -0.11 0.10 0.08 -0.04 1.64 1.67 3m5pA1 LEU 310 HB3 -0.04 -0.11 -0.04 -0.04 1.64 1.40 3m5pA1 LEU 310 HG -0.18 0.18 -0.02 -0.04 1.64 1.57 3m5pA1 LEU 310 HD13 -0.08 -0.05 -0.25 -0.04 0.93 0.52 3m5pA1 LEU 310 HD23 -0.05 -0.04 -0.04 -0.04 0.89 0.73 3m5pA1 LEU 311 H -0.07 0.72 0.18 -0.55 8.37 8.65 3m5pA1 LEU 311 HA -0.10 0.00 0.37 -0.75 4.35 3.87 3m5pA1 LEU 311 HB2 0.04 0.03 0.02 -0.04 1.64 1.68 3m5pA1 LEU 311 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.53 3m5pA1 LEU 311 HG -0.10 0.15 0.07 -0.04 1.64 1.73 3m5pA1 LEU 311 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3m5pA1 LEU 311 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 3m5pA1 ALA 312 H 0.01 0.20 -0.27 -0.55 8.40 7.79 3m5pA1 ALA 312 HA 0.26 0.03 0.27 -0.75 4.34 4.15 3m5pA1 ALA 312 HB3 0.07 0.03 0.00 -0.04 1.41 1.47 3m5pA1 SER 313 H -0.09 0.68 -0.06 -0.55 8.46 8.45 3m5pA1 SER 313 HA 0.27 0.06 0.39 -0.75 4.49 4.45 3m5pA1 SER 313 HB2 -0.51 0.06 0.04 -0.04 3.95 3.50 3m5pA1 SER 313 HB3 -0.38 -0.04 -0.01 -0.04 3.93 3.46 3m5pA1 TYR 314 H 0.20 0.61 -0.23 -0.55 8.29 8.32 3m5pA1 TYR 314 HA 0.17 -0.02 0.51 -0.75 4.56 4.46 3m5pA1 TYR 314 HB2 0.03 -0.02 0.12 -0.04 3.06 3.15 3m5pA1 TYR 314 HB3 -0.18 0.14 0.21 -0.04 2.98 3.12 3m5pA1 TYR 314 HD2 -0.27 -0.00 0.01 -0.04 7.15 6.85 3m5pA1 TYR 314 HE2 0.02 0.12 0.01 -0.04 6.85 6.96 3m5pA1 TYR 315 H 0.05 0.61 -0.11 -0.55 8.29 8.29 3m5pA1 TYR 315 HA -0.03 -0.02 0.35 -0.75 4.56 4.11 3m5pA1 TYR 315 HB2 0.17 0.16 0.17 -0.04 3.06 3.52 3m5pA1 TYR 315 HB3 0.23 -0.02 -0.01 -0.04 2.98 3.14 3m5pA1 TYR 315 HD2 0.07 -0.02 -0.05 -0.04 7.15 7.11 3m5pA1 TYR 315 HE2 0.17 -0.02 -0.04 -0.04 6.85 6.92 3m5pA1 SER 316 H 0.28 0.52 -0.10 -0.55 8.46 8.61 3m5pA1 SER 316 HA 0.17 0.01 0.28 -0.75 4.49 4.20 3m5pA1 SER 316 HB2 0.18 0.13 0.03 -0.04 3.95 4.25 3m5pA1 SER 316 HB3 0.25 -0.07 -0.03 -0.04 3.93 4.03 3m5pA1 CYS 317 H 0.20 0.37 -0.43 -0.55 8.50 8.09 3m5pA1 CYS 317 HA 0.11 0.09 0.64 -0.75 4.58 4.67 3m5pA1 CYS 317 HB2 0.31 0.01 0.10 -0.04 2.97 3.35 3m5pA1 CYS 317 HB3 0.16 0.09 0.23 -0.04 2.97 3.40 3m5pA1 THR 318 H -0.12 0.67 0.12 -0.55 8.28 8.40 3m5pA1 THR 318 HA -0.18 0.00 0.16 -0.75 4.39 3.61 3m5pA1 THR 318 HB -0.37 0.00 0.09 -0.04 4.32 4.00 3m5pA1 THR 318 HG23 -0.07 -0.05 -0.18 -0.04 1.22 0.89 3m5pA1 TYR 319 H -0.06 0.53 0.11 -0.55 8.29 8.32 3m5pA1 TYR 319 HA -0.26 0.18 0.87 -0.75 4.56 4.60 3m5pA1 TYR 319 HB2 -0.56 0.10 0.14 -0.04 3.06 2.70 3m5pA1 TYR 319 HB3 -0.86 -0.02 0.14 -0.04 2.98 2.19 3m5pA1 TYR 319 HD2 -0.43 0.01 0.06 -0.04 7.15 6.76 3m5pA1 TYR 319 HE2 -0.07 -0.00 0.01 -0.04 6.85 6.74 3m5pA1 ASN 320 H -0.02 0.14 -0.51 -0.55 8.53 7.59 3m5pA1 ASN 320 HA 0.03 0.28 0.26 -0.75 4.76 4.58 3m5pA1 ASN 320 HB2 -0.00 0.09 0.02 -0.04 2.88 2.95 3m5pA1 ASN 320 HB3 0.00 -0.07 0.18 -0.04 2.79 2.86 3m5pA1 ASN 320 HD21 -0.04 -0.05 0.06 -0.04 7.03 6.96 3m5pA1 ASN 320 HD22 -0.00 0.08 0.11 -0.04 7.74 7.89 3m5pA1 SER 321 H 0.09 0.04 -0.39 -0.55 8.46 7.66 3m5pA1 SER 321 HA 0.13 0.07 0.49 -0.75 4.49 4.42 3m5pA1 SER 321 HB2 0.22 0.04 0.14 -0.04 3.95 4.31 3m5pA1 SER 321 HB3 0.33 0.03 -0.02 -0.04 3.93 4.23 3m5pA1 GLN 322 H 0.10 0.11 0.23 -0.55 8.47 8.37 3m5pA1 GLN 322 HA 0.06 0.21 0.81 -0.75 4.36 4.69 3m5pA1 GLN 322 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 3m5pA1 GLN 322 HB3 0.02 -0.08 0.18 -0.04 2.02 2.10 3m5pA1 GLN 322 HG2 0.02 0.03 -0.09 -0.04 2.40 2.31 3m5pA1 GLN 322 HG3 0.04 0.24 -0.23 -0.04 2.39 2.39 3m5pA1 GLN 322 HE21 -0.00 -0.08 0.02 -0.04 6.97 6.87 3m5pA1 GLN 322 HE22 0.01 0.22 0.03 -0.04 7.69 7.91 3m5pA1 SER 323 H 0.14 0.24 0.15 -0.55 8.46 8.45 3m5pA1 SER 323 HA 0.17 0.16 0.52 -0.75 4.49 4.58 3m5pA1 SER 323 HB2 0.46 0.04 0.07 -0.04 3.95 4.48 3m5pA1 SER 323 HB3 0.11 -0.00 -0.14 -0.04 3.93 3.86 3m5pA1 GLN 324 H 0.18 0.66 0.32 -0.55 8.47 9.09 3m5pA1 GLN 324 HA 0.01 0.24 0.76 -0.75 4.36 4.61 3m5pA1 GLN 324 HB2 0.04 -0.04 0.01 -0.04 2.15 2.12 3m5pA1 GLN 324 HB3 -0.02 -0.01 -0.11 -0.04 2.02 1.84 3m5pA1 GLN 324 HG2 0.11 0.03 -0.03 -0.04 2.40 2.48 3m5pA1 GLN 324 HG3 0.14 0.01 -0.37 -0.04 2.39 2.12 3m5pA1 GLN 324 HE21 0.13 -0.03 -0.14 -0.04 6.97 6.89 3m5pA1 GLN 324 HE22 0.13 0.02 -0.21 -0.04 7.69 7.59 3m5pA1 ALA 325 H -0.28 0.77 0.26 -0.55 8.40 8.60 3m5pA1 ALA 325 HA -1.32 0.24 0.83 -0.75 4.34 3.33 3m5pA1 ALA 325 HB3 -0.82 -0.00 -0.04 -0.04 1.41 0.51 3m5pA1 LEU 326 H -0.53 0.61 0.47 -0.55 8.37 8.38 3m5pA1 LEU 326 HA -0.14 0.19 0.88 -0.75 4.35 4.52 3m5pA1 LEU 326 HB2 -0.13 0.04 -0.12 -0.04 1.64 1.39 3m5pA1 LEU 326 HB3 -0.17 0.01 0.07 -0.04 1.64 1.52 3m5pA1 LEU 326 HG 0.06 -0.09 -0.26 -0.04 1.64 1.31 3m5pA1 LEU 326 HD13 0.13 0.01 -0.14 -0.04 0.93 0.89 3m5pA1 LEU 326 HD23 -0.25 -0.01 -0.16 -0.04 0.89 0.42 3m5pA1 LEU 327 H -0.08 0.65 0.23 -0.55 8.37 8.63 3m5pA1 LEU 327 HA 0.05 0.28 0.87 -0.75 4.35 4.80 3m5pA1 LEU 327 HB2 -0.23 -0.00 0.22 -0.04 1.64 1.59 3m5pA1 LEU 327 HB3 0.23 -0.04 0.02 -0.04 1.64 1.80 3m5pA1 LEU 327 HG -0.39 0.03 -0.33 -0.04 1.64 0.91 3m5pA1 LEU 327 HD13 -0.63 0.01 -0.14 -0.04 0.93 0.13 3m5pA1 LEU 327 HD23 0.03 0.01 -0.19 -0.04 0.89 0.70 3m5pA1 PRO 328 HA 0.17 0.11 0.80 -0.51 4.44 5.00 3m5pA1 PRO 328 HB2 0.04 -0.00 0.11 -0.04 2.28 2.38 3m5pA1 PRO 328 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3m5pA1 PRO 328 HG2 0.15 0.04 -0.01 -0.04 2.03 2.17 3m5pA1 PRO 328 HG3 0.23 0.04 -0.13 -0.04 2.03 2.13 3m5pA1 PRO 328 HD2 0.07 0.04 -0.16 -0.04 3.68 3.59 3m5pA1 PRO 328 HD3 0.07 0.27 -0.36 -0.04 3.65 3.59 3m5pA1 TYR 329 H 0.34 0.89 0.41 -0.55 8.29 9.38 3m5pA1 TYR 329 HA 0.06 0.10 0.74 -0.75 4.56 4.71 3m5pA1 TYR 329 HB2 0.09 0.18 0.31 -0.04 3.06 3.60 3m5pA1 TYR 329 HB3 0.02 -0.03 0.24 -0.04 2.98 3.17 3m5pA1 TYR 329 HD2 0.11 0.14 -0.09 -0.04 7.15 7.28 3m5pA1 TYR 329 HE2 0.24 0.04 -0.10 -0.04 6.85 6.98 3m5pA1 ASP 330 H 0.02 0.41 -0.41 -0.55 8.40 7.88 3m5pA1 ASP 330 HA 0.04 0.09 0.57 -0.75 4.63 4.58 3m5pA1 ASP 330 HB2 0.06 0.15 -0.26 -0.04 2.71 2.62 3m5pA1 ASP 330 HB3 0.02 -0.09 -0.05 -0.04 2.70 2.54 3m5pA1 GLU 331 H 0.01 0.22 0.14 -0.55 8.60 8.43 3m5pA1 GLU 331 HA -0.03 0.09 0.37 -0.75 4.29 3.96 3m5pA1 GLU 331 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 3m5pA1 GLU 331 HB3 -0.01 0.08 -0.04 -0.04 1.99 1.98 3m5pA1 GLU 331 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 3m5pA1 GLU 331 HG3 -0.03 0.05 0.04 -0.04 2.34 2.37 3m5pA1 ARG 332 H 0.03 0.05 -0.26 -0.55 8.46 7.73 3m5pA1 ARG 332 HA 0.01 0.17 0.43 -0.75 4.34 4.20 3m5pA1 ARG 332 HB2 0.05 -0.07 0.05 -0.04 1.90 1.89 3m5pA1 ARG 332 HB3 0.04 0.15 0.19 -0.04 1.80 2.13 3m5pA1 ARG 332 HG2 0.02 0.10 0.08 -0.04 1.67 1.84 3m5pA1 ARG 332 HG3 0.09 -0.15 0.06 -0.04 1.67 1.63 3m5pA1 ARG 332 HD2 0.08 0.27 0.13 -0.04 3.22 3.66 3m5pA1 ARG 332 HD3 0.09 -0.03 0.07 -0.04 3.22 3.32 3m5pA1 LEU 333 H -0.01 0.42 -0.44 -0.55 8.37 7.80 3m5pA1 LEU 333 HA 0.02 0.13 0.62 -0.75 4.35 4.37 3m5pA1 LEU 333 HB2 -0.03 0.15 0.08 -0.04 1.64 1.80 3m5pA1 LEU 333 HB3 -0.06 -0.09 0.16 -0.04 1.64 1.61 3m5pA1 LEU 333 HG -0.07 -0.04 -0.15 -0.04 1.64 1.34 3m5pA1 LEU 333 HD13 -0.23 -0.00 -0.10 -0.04 0.93 0.56 3m5pA1 LEU 333 HD23 -0.29 0.02 -0.08 -0.04 0.89 0.49 3m5pA1 CYS 334 H -0.06 0.41 -0.53 -0.55 8.50 7.77 3m5pA1 CYS 334 HA -0.07 0.01 0.32 -0.75 4.58 4.09 3m5pA1 CYS 334 HB2 -0.25 -0.03 0.13 -0.04 2.97 2.77 3m5pA1 CYS 334 HB3 -0.14 0.14 0.16 -0.04 2.97 3.10 3m5pA1 TYR 335 H 0.05 0.17 -0.35 -0.55 8.29 7.61 3m5pA1 TYR 335 HA 0.03 0.19 0.87 -0.75 4.56 4.89 3m5pA1 TYR 335 HB2 -0.01 0.09 -0.08 -0.04 3.06 3.02 3m5pA1 TYR 335 HB3 -0.01 -0.04 0.09 -0.04 2.98 2.98 3m5pA1 TYR 335 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.06 3m5pA1 TYR 335 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.81 3m5pA1 PHE 336 H 0.22 0.56 -0.26 -0.55 8.34 8.31 3m5pA1 PHE 336 HA 0.04 0.08 0.26 -0.75 4.62 4.25 3m5pA1 PHE 336 HB2 0.00 -0.03 0.08 -0.04 3.15 3.16 3m5pA1 PHE 336 HB3 -0.01 0.07 0.07 -0.04 3.06 3.15 3m5pA1 PHE 336 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.07 3m5pA1 PHE 336 HE2 -0.12 0.01 -0.13 -0.04 7.38 7.11 3m5pA1 PHE 336 HZ 0.01 0.06 -0.18 -0.04 7.32 7.16 3m5pA1 VAL 337 H 0.12 0.20 -0.16 -0.55 8.24 7.85 3m5pA1 VAL 337 HA -0.14 0.09 0.36 -0.75 4.13 3.68 3m5pA1 VAL 337 HB 0.03 0.01 -0.05 -0.04 2.12 2.06 3m5pA1 VAL 337 HG13 -0.02 0.01 -0.31 -0.04 0.97 0.60 3m5pA1 VAL 337 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.79 3m5pA1 ASP 338 H 0.06 0.10 -0.39 -0.55 8.40 7.62 3m5pA1 ASP 338 HA -0.00 0.07 0.21 -0.75 4.63 4.16 3m5pA1 ASP 338 HB2 0.13 0.12 0.08 -0.04 2.71 3.00 3m5pA1 ASP 338 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.61 3m5pA1 TYR 339 H 0.08 0.53 -0.28 -0.55 8.29 8.07 3m5pA1 TYR 339 HA -0.13 -0.08 0.38 -0.75 4.56 3.98 3m5pA1 TYR 339 HB2 -0.10 0.08 -0.02 -0.04 3.06 2.99 3m5pA1 TYR 339 HB3 -0.20 0.11 0.10 -0.04 2.98 2.95 3m5pA1 TYR 339 HD2 -0.23 -0.03 -0.31 -0.04 7.15 6.54 3m5pA1 TYR 339 HE2 -0.12 -0.07 -0.07 -0.04 6.85 6.55 3m5pA1 LEU 340 H -0.22 0.58 -0.10 -0.55 8.37 8.08 3m5pA1 LEU 340 HA -0.33 -0.02 0.42 -0.75 4.35 3.66 3m5pA1 LEU 340 HB2 -0.43 0.09 0.07 -0.04 1.64 1.32 3m5pA1 LEU 340 HB3 -0.31 -0.01 -0.00 -0.04 1.64 1.28 3m5pA1 LEU 340 HG -0.71 0.03 -0.02 -0.04 1.64 0.90 3m5pA1 LEU 340 HD13 -1.16 -0.01 -0.09 -0.04 0.93 -0.37 3m5pA1 LEU 340 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 3m5pA1 GLN 341 H -0.15 0.56 -0.28 -0.55 8.47 8.04 3m5pA1 GLN 341 HA -0.08 0.02 0.47 -0.75 4.36 4.02 3m5pA1 GLN 341 HB2 -0.08 0.12 0.13 -0.04 2.15 2.28 3m5pA1 GLN 341 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.88 3m5pA1 GLN 341 HG2 -0.01 0.15 0.07 -0.04 2.40 2.57 3m5pA1 GLN 341 HG3 -0.05 0.11 -0.07 -0.04 2.39 2.34 3m5pA1 GLN 341 HE21 0.05 -0.10 0.05 -0.04 6.97 6.93 3m5pA1 GLN 341 HE22 0.08 0.54 0.26 -0.04 7.69 8.52 3m5pA1 GLN 342 H -0.22 0.31 -0.20 -0.55 8.47 7.81 3m5pA1 GLN 342 HA -0.15 0.09 0.56 -0.75 4.36 4.11 3m5pA1 GLN 342 HB2 -0.20 -0.06 0.11 -0.04 2.15 1.96 3m5pA1 GLN 342 HB3 -0.39 0.10 0.14 -0.04 2.02 1.83 3m5pA1 GLN 342 HG2 -0.25 0.06 -0.24 -0.04 2.40 1.93 3m5pA1 GLN 342 HG3 -0.16 0.03 0.05 -0.04 2.39 2.27 3m5pA1 GLN 342 HE21 -0.11 -0.33 -0.01 -0.04 6.97 6.48 3m5pA1 GLN 342 HE22 -0.13 0.12 -0.03 -0.04 7.69 7.61 3m5pA1 ALA 343 H -0.46 0.38 -0.00 -0.55 8.40 7.77 3m5pA1 ALA 343 HA -0.43 -0.06 0.25 -0.75 4.34 3.34 3m5pA1 ALA 343 HB3 -0.33 -0.01 0.02 -0.04 1.41 1.05 3m5pA1 ASP 344 H -0.14 0.67 -0.30 -0.55 8.40 8.08 3m5pA1 ASP 344 HA 0.02 0.03 0.43 -0.75 4.63 4.35 3m5pA1 ASP 344 HB2 -0.02 -0.07 0.02 -0.04 2.71 2.61 3m5pA1 ASP 344 HB3 -0.03 0.13 0.11 -0.04 2.70 2.86 3m5pA1 GLU 346 HA -0.05 -0.12 0.32 -0.75 4.29 3.69 3m5pA1 GLU 346 HB2 -0.10 -0.07 0.17 -0.04 2.09 2.05 3m5pA1 GLU 346 HB3 -0.11 0.06 -0.04 -0.04 1.99 1.86 3m5pA1 GLU 346 HG2 -0.07 0.06 0.05 -0.04 2.34 2.34 3m5pA1 GLU 346 HG3 -0.06 -0.04 0.10 -0.04 2.34 2.30 3m5pA1 SER 347 H -0.04 0.36 -1.39 -0.55 8.46 6.85 3m5pA1 SER 347 HA -0.04 0.18 0.72 -0.75 4.49 4.60 3m5pA1 SER 347 HB2 0.02 0.13 0.26 -0.04 3.95 4.32 3m5pA1 SER 347 HB3 -0.05 -0.18 0.13 -0.04 3.93 3.78 3m5pA1 ASN 348 H 0.04 0.56 0.33 -0.55 8.53 8.90 3m5pA1 ASN 348 HA 0.10 0.16 0.52 -0.75 4.76 4.80 3m5pA1 ASN 348 HB2 0.20 0.10 0.12 -0.04 2.88 3.27 3m5pA1 ASN 348 HB3 0.43 -0.09 0.13 -0.04 2.79 3.21 3m5pA1 ASN 348 HD21 0.06 0.32 0.11 -0.04 7.03 7.48 3m5pA1 ASN 348 HD22 0.21 -0.05 0.01 -0.04 7.74 7.87 3m5pA1 GLY 349 H 0.01 0.17 -0.27 -0.55 8.43 7.79 3m5pA1 GLY 349 HA2 -0.04 0.14 0.59 -0.51 4.01 4.18 3m5pA1 GLY 349 HA3 -0.02 0.01 0.27 -0.51 4.01 3.75 3m5pA1 LYS 350 H -0.06 0.49 0.11 -0.55 8.42 8.40 3m5pA1 LYS 350 HA 0.00 0.03 0.80 -0.75 4.32 4.40 3m5pA1 LYS 350 HB2 0.01 0.06 -0.03 -0.04 1.87 1.87 3m5pA1 LYS 350 HB3 0.03 -0.07 0.05 -0.04 1.79 1.77 3m5pA1 LYS 350 HG2 0.02 -0.11 -0.67 -0.04 1.46 0.67 3m5pA1 LYS 350 HG3 0.04 0.09 -0.10 -0.04 1.46 1.46 3m5pA1 LYS 350 HD2 0.07 -0.14 -0.01 -0.04 1.69 1.57 3m5pA1 LYS 350 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 3m5pA1 LYS 350 HE2 0.01 -0.34 -0.10 -0.04 2.99 2.52 3m5pA1 LYS 350 HE3 0.00 0.06 -0.25 -0.04 2.99 2.76 3m5pA1 SER 351 H -0.02 0.05 0.17 -0.55 8.46 8.12 3m5pA1 SER 351 HA -0.12 0.26 0.87 -0.75 4.49 4.75 3m5pA1 SER 351 HB2 -0.04 -0.06 0.07 -0.04 3.95 3.89 3m5pA1 SER 351 HB3 -0.06 0.02 0.06 -0.04 3.93 3.90 3m5pA1 VAL 352 H -0.01 -0.00 0.10 -0.55 8.24 7.78 3m5pA1 VAL 352 HA -0.05 0.30 1.02 -0.75 4.13 4.65 3m5pA1 VAL 352 HB -0.00 -0.03 -0.24 -0.04 2.12 1.81 3m5pA1 VAL 352 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 3m5pA1 VAL 352 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.88 3m5pA1 ASN 353 H 0.00 0.51 0.21 -0.55 8.53 8.71 3m5pA1 ASN 353 HA 0.08 0.27 0.80 -0.75 4.76 5.16 3m5pA1 ASN 353 HB2 0.11 0.11 0.35 -0.04 2.88 3.41 3m5pA1 ASN 353 HB3 0.09 0.09 0.13 -0.04 2.79 3.06 3m5pA1 ASN 353 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 3m5pA1 ASN 353 HD22 0.10 0.10 0.04 -0.04 7.74 7.93 3m5pA1 ILE 354 H 0.09 0.57 0.30 -0.55 8.25 8.66 3m5pA1 ILE 354 HA 0.09 -0.02 0.36 -0.75 4.18 3.86 3m5pA1 ILE 354 HB 0.08 0.01 0.13 -0.04 1.89 2.07 3m5pA1 ILE 354 HG12 0.11 0.18 -0.27 -0.04 1.49 1.46 3m5pA1 ILE 354 HG13 0.10 0.02 -0.08 -0.04 1.21 1.22 3m5pA1 ILE 354 HG23 0.09 -0.00 -0.10 -0.04 0.93 0.87 3m5pA1 ILE 354 HD13 0.12 -0.00 -0.19 -0.04 0.88 0.76 3m5pA1 ALA 355 H 0.06 0.08 -0.19 -0.55 8.40 7.80 3m5pA1 ALA 355 HA 0.05 0.16 0.57 -0.75 4.34 4.36 3m5pA1 ALA 355 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 3m5pA1 GLY 356 H 0.04 0.50 -0.46 -0.55 8.43 7.96 3m5pA1 GLY 356 HA2 0.01 0.02 0.23 -0.51 4.01 3.77 3m5pA1 GLY 356 HA3 0.01 0.12 0.55 -0.51 4.01 4.18 3m5pA1 GLU 357 H 0.02 -0.04 -0.16 -0.55 8.60 7.87 3m5pA1 GLU 357 HA -0.01 0.14 0.60 -0.75 4.29 4.27 3m5pA1 GLU 357 HB2 0.01 -0.08 0.01 -0.04 2.09 1.99 3m5pA1 GLU 357 HB3 -0.00 0.11 -0.00 -0.04 1.99 2.06 3m5pA1 GLU 357 HG2 0.01 0.06 -0.06 -0.04 2.34 2.31 3m5pA1 GLU 357 HG3 0.02 -0.06 -0.19 -0.04 2.34 2.07 3m5pA1 THR 358 H -0.03 0.13 0.18 -0.55 8.28 8.02 3m5pA1 THR 358 HA -0.07 0.18 0.70 -0.75 4.39 4.46 3m5pA1 THR 358 HB -0.05 -0.05 0.17 -0.04 4.32 4.35 3m5pA1 THR 358 HG23 -0.07 0.04 -0.04 -0.04 1.22 1.11 3m5pA1 VAL 359 H -0.17 0.53 0.35 -0.55 8.24 8.40 3m5pA1 VAL 359 HA -0.22 0.06 0.55 -0.75 4.13 3.76 3m5pA1 VAL 359 HB -1.42 -0.08 0.09 -0.04 2.12 0.67 3m5pA1 VAL 359 HG13 -0.15 0.02 -0.07 -0.04 0.97 0.73 3m5pA1 VAL 359 HG23 -0.45 0.09 -0.01 -0.04 0.95 0.54 3m5pA1 ASN 360 H -0.20 0.13 0.14 -0.55 8.53 8.05 3m5pA1 ASN 360 HA -0.11 0.00 0.83 -0.75 4.76 4.72 3m5pA1 ASN 360 HB2 -0.01 0.00 0.21 -0.04 2.88 3.03 3m5pA1 ASN 360 HB3 -0.03 0.02 0.05 -0.04 2.79 2.78 3m5pA1 ASN 360 HD21 0.05 -0.01 0.03 -0.04 7.03 7.06 3m5pA1 ASN 360 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 3m5pA1 TYR 361 H -0.63 0.21 -0.27 -0.55 8.29 7.05 3m5pA1 TYR 361 HA -0.04 0.18 0.75 -0.75 4.56 4.70 3m5pA1 TYR 361 HB2 -0.00 0.09 0.11 -0.04 3.06 3.22 3m5pA1 TYR 361 HB3 0.02 0.07 0.04 -0.04 2.98 3.07 3m5pA1 TYR 361 HD2 -0.12 0.16 -0.22 -0.04 7.15 6.93 3m5pA1 TYR 361 HE2 0.04 0.04 -0.00 -0.04 6.85 6.88 3m5pA1 GLN 362 H 0.04 0.15 0.12 -0.55 8.47 8.22 3m5pA1 GLN 362 HA -0.16 0.02 0.50 -0.75 4.36 3.96 3m5pA1 GLN 362 HB2 -0.04 -0.03 0.11 -0.04 2.15 2.15 3m5pA1 GLN 362 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 3m5pA1 GLN 362 HG2 -0.15 0.19 -0.19 -0.04 2.40 2.22 3m5pA1 GLN 362 HG3 -0.09 -0.10 0.00 -0.04 2.39 2.16 3m5pA1 GLN 362 HE21 0.05 0.46 0.03 -0.04 6.97 7.47 3m5pA1 GLN 362 HE22 0.03 -0.08 -0.08 -0.04 7.69 7.52 3m5pA1 THR 363 H -0.35 0.08 0.07 -0.55 8.28 7.52 3m5pA1 THR 363 HA -2.09 0.13 0.78 -0.75 4.39 2.46 3m5pA1 THR 363 HB -0.55 -0.02 0.26 -0.04 4.32 3.97 3m5pA1 THR 363 HG23 -0.36 0.01 -0.11 -0.04 1.22 0.72 3m5pA1 GLY 364 H -0.31 0.45 0.23 -0.55 8.43 8.26 3m5pA1 GLY 364 HA2 0.15 -0.04 0.16 -0.51 4.01 3.77 3m5pA1 GLY 364 HA3 0.04 -0.05 0.07 -0.51 4.01 3.55 3m5pA1 VAL 365 H 0.15 0.04 0.05 -0.55 8.24 7.93 3m5pA1 VAL 365 HA 0.03 0.21 0.73 -0.75 4.13 4.33 3m5pA1 VAL 365 HB 0.09 0.01 -0.42 -0.04 2.12 1.77 3m5pA1 VAL 365 HG13 0.09 0.06 -0.14 -0.04 0.97 0.94 3m5pA1 VAL 365 HG23 0.16 0.00 -0.34 -0.04 0.95 0.73 3m5pA1 VAL 366 H 0.07 0.53 0.19 -0.55 8.24 8.47 3m5pA1 VAL 366 HA 0.06 0.04 0.56 -0.75 4.13 4.03 3m5pA1 VAL 366 HB 0.09 0.04 0.25 -0.04 2.12 2.47 3m5pA1 VAL 366 HG13 0.09 -0.03 -0.19 -0.04 0.97 0.80 3m5pA1 VAL 366 HG23 -0.00 0.01 0.07 -0.04 0.95 0.99 3m5pA1 LEU 367 H 0.07 0.17 0.22 -0.55 8.37 8.28 3m5pA1 LEU 367 HA 0.05 0.25 0.96 -0.75 4.35 4.86 3m5pA1 LEU 367 HB2 0.02 0.03 -0.00 -0.04 1.64 1.65 3m5pA1 LEU 367 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 3m5pA1 LEU 367 HG -0.09 0.00 -0.21 -0.04 1.64 1.30 3m5pA1 LEU 367 HD13 -0.07 0.03 -0.11 -0.04 0.93 0.75 3m5pA1 LEU 367 HD23 -0.12 -0.03 -0.28 -0.04 0.89 0.41 3m5pA1 TRP 368 H -0.22 0.66 0.36 -0.55 7.97 8.23 3m5pA1 TRP 368 HA -0.09 0.07 0.63 -0.75 4.62 4.47 3m5pA1 TRP 368 HB2 -0.15 -0.05 0.13 -0.04 3.23 3.12 3m5pA1 TRP 368 HB3 -0.10 0.06 -0.23 -0.04 3.23 2.92 3m5pA1 TRP 368 HD1 -0.07 0.02 -0.23 -0.04 7.22 6.90 3m5pA1 TRP 368 HE1 -0.09 -0.00 -0.32 -0.04 10.20 9.75 3m5pA1 TRP 368 HE3 -0.47 0.00 0.00 -0.04 7.59 7.09 3m5pA1 TRP 368 HZ2 -0.13 0.07 -0.18 -0.04 7.44 7.15 3m5pA1 TRP 368 HZ3 -1.76 -0.05 -0.10 -0.04 7.13 5.18 3m5pA1 TRP 368 HH2 -0.19 0.01 -0.14 -0.04 7.19 6.84 3m5pA1 GLY 369 H 0.13 0.30 0.21 -0.55 8.43 8.52 3m5pA1 GLY 369 HA2 -0.89 0.02 0.22 -0.51 4.01 2.84 3m5pA1 GLY 369 HA3 -0.37 0.36 0.96 -0.51 4.01 4.45 3m5pA1 GLY 370 H 0.04 0.51 0.36 -0.55 8.43 8.80 3m5pA1 GLY 370 HA2 0.12 0.02 0.52 -0.51 4.01 4.16 3m5pA1 GLY 370 HA3 0.36 0.10 0.35 -0.51 4.01 4.31 3m5pA1 VAL 371 H 0.05 0.13 0.17 -0.55 8.24 8.04 3m5pA1 VAL 371 HA -0.03 0.30 0.55 -0.75 4.13 4.20 3m5pA1 VAL 371 HB -0.04 -0.05 0.12 -0.04 2.12 2.11 3m5pA1 VAL 371 HG13 -0.09 -0.05 -0.25 -0.04 0.97 0.55 3m5pA1 VAL 371 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 3m5pA1 GLY 372 H -0.33 0.51 0.11 -0.55 8.43 8.17 3m5pA1 GLY 372 HA2 -0.52 -0.11 0.63 -0.51 4.01 3.50 3m5pA1 GLY 372 HA3 -1.94 0.13 0.20 -0.51 4.01 1.89 3m5pA1 THR 373 H -0.15 0.15 0.06 -0.55 8.28 7.79 3m5pA1 THR 373 HA -0.39 0.05 0.29 -0.75 4.39 3.59 3m5pA1 THR 373 HB 0.04 0.05 0.09 -0.04 4.32 4.47 3m5pA1 THR 373 HG23 0.12 0.03 0.03 -0.04 1.22 1.36 3m5pA1 ASN 374 H -0.16 0.14 -0.14 -0.55 8.53 7.83 3m5pA1 ASN 374 HA -0.03 0.08 0.23 -0.75 4.76 4.29 3m5pA1 ASN 374 HB2 -0.08 0.16 0.06 -0.04 2.88 2.98 3m5pA1 ASN 374 HB3 -0.05 0.04 -0.03 -0.04 2.79 2.70 3m5pA1 ASN 374 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.91 3m5pA1 ASN 374 HD22 -0.06 0.05 -0.02 -0.04 7.74 7.68 3m5pA1 GLY 375 H -0.24 0.46 -0.10 -0.55 8.43 8.01 3m5pA1 GLY 375 HA2 -0.62 0.03 0.34 -0.51 4.01 3.25 3m5pA1 GLY 375 HA3 -0.57 0.11 0.14 -0.51 4.01 3.18 3m5pA1 GLN 376 H -0.54 0.34 -0.34 -0.55 8.47 7.38 3m5pA1 GLN 376 HA -0.86 -0.02 0.44 -0.75 4.36 3.17 3m5pA1 GLN 376 HB2 -0.39 0.16 0.02 -0.04 2.15 1.90 3m5pA1 GLN 376 HB3 -0.37 0.03 0.01 -0.04 2.02 1.64 3m5pA1 GLN 376 HG2 -0.14 0.03 0.01 -0.04 2.40 2.25 3m5pA1 GLN 376 HG3 -0.34 -0.14 0.03 -0.04 2.39 1.90 3m5pA1 GLN 376 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 3m5pA1 GLN 376 HE22 -0.14 0.04 -0.03 -0.04 7.69 7.52 3m5pA1 HIS 377 H -0.14 0.52 -0.38 -0.55 8.41 7.86 3m5pA1 HIS 377 HA -0.08 0.17 0.75 -0.75 4.63 4.71 3m5pA1 HIS 377 HB2 -0.10 0.10 0.07 -0.04 3.26 3.29 3m5pA1 HIS 377 HB3 -0.06 -0.01 0.16 -0.04 3.20 3.25 3m5pA1 HIS 377 HD2 -0.13 0.09 -0.11 -0.04 6.97 6.77 3m5pA1 HIS 377 HE1 -0.04 0.01 -0.06 -0.04 7.75 7.62 3m5pA1 ALA 378 H -0.24 0.24 -0.25 -0.55 8.40 7.60 3m5pA1 ALA 378 HA 0.03 0.23 0.89 -0.75 4.34 4.74 3m5pA1 ALA 378 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.36 3m5pA1 PHE 379 H -0.58 0.34 0.29 -0.55 8.34 7.83 3m5pA1 PHE 379 HA 0.11 0.24 0.95 -0.75 4.62 5.16 3m5pA1 PHE 379 HB2 0.21 -0.00 0.08 -0.04 3.15 3.40 3m5pA1 PHE 379 HB3 0.13 0.07 -0.11 -0.04 3.06 3.11 3m5pA1 PHE 379 HD2 0.26 0.01 -0.23 -0.04 7.28 7.28 3m5pA1 PHE 379 HE2 0.09 0.02 -0.14 -0.04 7.38 7.30 3m5pA1 PHE 379 HZ 0.09 -0.02 -0.25 -0.04 7.32 7.10 3m5pA1 HIS 380 H -0.08 0.40 0.16 -0.55 8.41 8.34 3m5pA1 HIS 380 HA 0.08 0.06 0.38 -0.75 4.63 4.39 3m5pA1 HIS 380 HB2 -0.02 0.12 0.12 -0.04 3.26 3.44 3m5pA1 HIS 380 HB3 0.00 0.08 0.01 -0.04 3.20 3.24 3m5pA1 HIS 380 HD2 -0.59 -0.07 -0.25 -0.04 6.97 6.02 3m5pA1 HIS 380 HE1 0.41 0.01 -0.11 -0.04 7.75 8.02 3m5pA1 GLN 381 H 0.13 0.11 -0.37 -0.55 8.47 7.79 3m5pA1 GLN 381 HA 0.18 0.10 0.42 -0.75 4.36 4.31 3m5pA1 GLN 381 HB2 0.08 0.05 0.00 -0.04 2.15 2.24 3m5pA1 GLN 381 HB3 0.10 -0.02 -0.06 -0.04 2.02 2.00 3m5pA1 GLN 381 HG2 0.07 0.02 -0.09 -0.04 2.40 2.35 3m5pA1 GLN 381 HG3 0.08 -0.00 -0.39 -0.04 2.39 2.04 3m5pA1 GLN 381 HE21 0.07 0.12 -0.03 -0.04 6.97 7.09 3m5pA1 GLN 381 HE22 0.07 -0.03 -0.15 -0.04 7.69 7.54 3m5pA1 LEU 382 H 0.15 0.27 -0.28 -0.55 8.37 7.97 3m5pA1 LEU 382 HA 0.08 0.03 0.49 -0.75 4.35 4.19 3m5pA1 LEU 382 HB2 0.08 -0.02 0.08 -0.04 1.64 1.74 3m5pA1 LEU 382 HB3 0.15 0.11 0.10 -0.04 1.64 1.95 3m5pA1 LEU 382 HG 0.04 -0.08 0.08 -0.04 1.64 1.64 3m5pA1 LEU 382 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 3m5pA1 LEU 382 HD23 0.04 0.02 -0.24 -0.04 0.89 0.67 3m5pA1 LEU 383 H 0.10 0.20 -0.10 -0.55 8.37 8.02 3m5pA1 LEU 383 HA -0.02 0.07 0.40 -0.75 4.35 4.05 3m5pA1 LEU 383 HB2 -0.33 0.05 0.11 -0.04 1.64 1.44 3m5pA1 LEU 383 HB3 -0.25 0.05 0.02 -0.04 1.64 1.42 3m5pA1 LEU 383 HG 0.21 0.00 -0.05 -0.04 1.64 1.76 3m5pA1 LEU 383 HD13 -0.38 -0.03 -0.11 -0.04 0.93 0.37 3m5pA1 LEU 383 HD23 0.10 0.01 -0.10 -0.04 0.89 0.85 3m5pA1 HIS 384 H 0.02 0.31 -0.39 -0.55 8.41 7.81 3m5pA1 HIS 384 HA 0.04 0.12 0.54 -0.75 4.63 4.57 3m5pA1 HIS 384 HB2 0.06 0.03 0.10 -0.04 3.26 3.41 3m5pA1 HIS 384 HB3 0.05 -0.02 -0.02 -0.04 3.20 3.17 3m5pA1 HIS 384 HD2 0.11 -0.08 -0.26 -0.04 6.97 6.68 3m5pA1 HIS 384 HE1 0.10 0.09 -0.05 -0.04 7.75 7.85 3m5pA1 GLN 385 H 0.12 0.34 0.12 -0.55 8.47 8.50 3m5pA1 GLN 385 HA 0.08 0.24 1.05 -0.75 4.36 4.97 3m5pA1 GLN 385 HB2 0.10 -0.00 0.07 -0.04 2.15 2.28 3m5pA1 GLN 385 HB3 0.07 -0.06 0.10 -0.04 2.02 2.09 3m5pA1 GLN 385 HG2 0.07 0.15 0.10 -0.04 2.40 2.68 3m5pA1 GLN 385 HG3 0.10 -0.12 -0.21 -0.04 2.39 2.11 3m5pA1 GLN 385 HE21 0.06 0.18 0.03 -0.04 6.97 7.20 3m5pA1 GLN 385 HE22 0.05 0.47 -0.24 -0.04 7.69 7.93 3m5pA1 GLY 386 H 0.06 0.28 0.17 -0.55 8.43 8.39 3m5pA1 GLY 386 HA2 0.04 0.02 0.68 -0.51 4.01 4.24 3m5pA1 GLY 386 HA3 0.04 -0.04 0.42 -0.51 4.01 3.93 3m5pA1 ASN 387 H 0.03 0.05 0.08 -0.55 8.53 8.14 3m5pA1 ASN 387 HA 0.04 0.32 0.78 -0.75 4.76 5.15 3m5pA1 ASN 387 HB2 0.04 -0.01 0.16 -0.04 2.88 3.03 3m5pA1 ASN 387 HB3 0.04 0.10 -0.06 -0.04 2.79 2.83 3m5pA1 ASN 387 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 3m5pA1 ASN 387 HD22 0.03 0.04 0.01 -0.04 7.74 7.77 3m5pA1 ILE 388 H 0.03 0.20 -0.21 -0.55 8.25 7.72 3m5pA1 ILE 388 HA 0.07 0.16 0.79 -0.75 4.18 4.44 3m5pA1 ILE 388 HB 0.03 0.01 -0.06 -0.04 1.89 1.83 3m5pA1 ILE 388 HG12 0.01 -0.13 -0.06 -0.04 1.49 1.27 3m5pA1 ILE 388 HG13 -0.02 -0.01 -0.06 -0.04 1.21 1.08 3m5pA1 ILE 388 HG23 0.05 0.03 -0.14 -0.04 0.93 0.83 3m5pA1 ILE 388 HD13 0.01 0.04 -0.14 -0.04 0.88 0.74 3m5pA1 PHE 389 H 0.19 0.17 0.08 -0.55 8.34 8.23 3m5pA1 PHE 389 HA -0.06 0.15 0.68 -0.75 4.62 4.63 3m5pA1 PHE 389 HB2 -0.00 0.05 0.09 -0.04 3.15 3.24 3m5pA1 PHE 389 HB3 0.00 -0.02 0.12 -0.04 3.06 3.13 3m5pA1 PHE 389 HD2 -0.15 0.01 -0.17 -0.04 7.28 6.93 3m5pA1 PHE 389 HE2 -0.69 -0.01 -0.01 -0.04 7.38 6.62 3m5pA1 PHE 389 HZ -0.91 -0.07 0.02 -0.04 7.32 6.31 3m5pA1 ILE 390 H -0.54 0.29 0.07 -0.55 8.25 7.52 3m5pA1 ILE 390 HA 0.01 0.23 0.83 -0.75 4.18 4.49 3m5pA1 ILE 390 HB -0.05 0.03 -0.01 -0.04 1.89 1.82 3m5pA1 ILE 390 HG12 0.16 -0.02 -0.30 -0.04 1.49 1.29 3m5pA1 ILE 390 HG13 0.04 -0.05 -0.96 -0.04 1.21 0.21 3m5pA1 ILE 390 HG23 0.12 0.02 -0.28 -0.04 0.93 0.74 3m5pA1 ILE 390 HD13 0.20 -0.01 -0.20 -0.04 0.88 0.82 3m5pA1 PRO 391 HA -0.37 0.13 0.59 -0.51 4.44 4.27 3m5pA1 PRO 391 HB2 0.03 -0.05 -0.02 -0.04 2.28 2.20 3m5pA1 PRO 391 HB3 -0.06 -0.01 0.02 -0.04 2.02 1.94 3m5pA1 PRO 391 HG2 0.19 0.04 0.05 -0.04 2.03 2.26 3m5pA1 PRO 391 HG3 -0.15 0.01 0.03 -0.04 2.03 1.87 3m5pA1 PRO 391 HD2 0.05 0.35 0.38 -0.04 3.68 4.42 3m5pA1 PRO 391 HD3 0.10 0.14 0.03 -0.04 3.65 3.88 3m5pA1 VAL 392 H -0.14 0.26 0.14 -0.55 8.24 7.95 3m5pA1 VAL 392 HA -0.25 0.25 1.00 -0.75 4.13 4.38 3m5pA1 VAL 392 HB -0.13 0.13 0.20 -0.04 2.12 2.28 3m5pA1 VAL 392 HG13 -0.68 -0.05 -0.29 -0.04 0.97 -0.09 3m5pA1 VAL 392 HG23 -0.26 0.05 -0.14 -0.04 0.95 0.56 3m5pA1 ASP 393 H -0.17 0.73 0.35 -0.55 8.40 8.76 3m5pA1 ASP 393 HA 0.07 0.17 0.99 -0.75 4.63 5.11 3m5pA1 ASP 393 HB2 0.06 0.01 0.15 -0.04 2.71 2.89 3m5pA1 ASP 393 HB3 0.19 -0.05 -0.15 -0.04 2.70 2.65 3m5pA1 PHE 394 H 0.27 0.83 0.41 -0.55 8.34 9.30 3m5pA1 PHE 394 HA 0.12 0.22 1.02 -0.75 4.62 5.23 3m5pA1 PHE 394 HB2 0.04 -0.04 0.19 -0.04 3.15 3.30 3m5pA1 PHE 394 HB3 -0.01 -0.03 -0.01 -0.04 3.06 2.97 3m5pA1 PHE 394 HD2 -0.06 0.03 -0.02 -0.04 7.28 7.20 3m5pA1 PHE 394 HE2 0.09 0.02 -0.09 -0.04 7.38 7.36 3m5pA1 PHE 394 HZ -0.01 0.06 -0.25 -0.04 7.32 7.09 3m5pA1 ILE 395 H 0.26 0.50 0.20 -0.55 8.25 8.65 3m5pA1 ILE 395 HA 0.19 0.32 1.01 -0.75 4.18 4.94 3m5pA1 ILE 395 HB 0.08 -0.18 0.13 -0.04 1.89 1.87 3m5pA1 ILE 395 HG12 0.17 -0.04 -0.28 -0.04 1.49 1.31 3m5pA1 ILE 395 HG13 0.06 -0.02 -0.12 -0.04 1.21 1.08 3m5pA1 ILE 395 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 3m5pA1 ILE 395 HD13 0.30 0.05 -0.21 -0.04 0.88 0.98 3m5pA1 ALA 396 H 0.17 0.78 0.35 -0.55 8.40 9.16 3m5pA1 ALA 396 HA 0.13 0.13 0.88 -0.75 4.34 4.73 3m5pA1 ALA 396 HB3 0.14 0.02 -0.03 -0.04 1.41 1.50 3m5pA1 ILE 397 H 0.08 0.29 0.09 -0.55 8.25 8.17 3m5pA1 ILE 397 HA 0.09 0.16 0.86 -0.75 4.18 4.52 3m5pA1 ILE 397 HB 0.06 0.02 0.04 -0.04 1.89 1.97 3m5pA1 ILE 397 HG12 0.07 -0.01 -0.31 -0.04 1.49 1.20 3m5pA1 ILE 397 HG13 0.05 -0.04 -0.13 -0.04 1.21 1.04 3m5pA1 ILE 397 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 3m5pA1 ILE 397 HD13 0.04 0.03 -0.29 -0.04 0.88 0.62 3m5pA1 ALA 398 H 0.08 0.71 0.16 -0.55 8.40 8.80 3m5pA1 ALA 398 HA 0.07 -0.00 0.31 -0.75 4.34 3.97 3m5pA1 ALA 398 HB3 0.07 0.03 0.14 -0.04 1.41 1.60 3m5pA1 THR 399 H 0.04 0.33 0.05 -0.55 8.28 8.15 3m5pA1 THR 399 HA -0.02 0.12 0.95 -0.75 4.39 4.69 3m5pA1 THR 399 HB -0.03 0.02 0.09 -0.04 4.32 4.37 3m5pA1 THR 399 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 3m5pA1 SER 400 H -0.14 0.12 0.13 -0.55 8.46 8.02 3m5pA1 SER 400 HA -0.01 0.14 0.76 -0.75 4.49 4.64 3m5pA1 SER 400 HB2 -0.07 0.08 0.06 -0.04 3.95 3.98 3m5pA1 SER 400 HB3 -0.58 0.01 0.15 -0.04 3.93 3.47 3m5pA1 HIS 401 H -0.43 0.08 0.20 -0.55 8.41 7.71 3m5pA1 HIS 401 HA -0.07 0.26 0.79 -0.75 4.63 4.86 3m5pA1 HIS 401 HB2 -0.06 0.09 0.20 -0.04 3.26 3.45 3m5pA1 HIS 401 HB3 -0.03 0.01 0.06 -0.04 3.20 3.19 3m5pA1 HIS 401 HD2 0.05 -0.03 0.09 -0.04 6.97 7.04 3m5pA1 HIS 401 HE1 0.04 0.03 -0.01 -0.04 7.75 7.76 3m5pA1 HIS 402 H -0.73 0.06 -0.05 -0.55 8.41 7.15 3m5pA1 HIS 402 HA 0.01 0.27 0.77 -0.75 4.63 4.93 3m5pA1 HIS 402 HB2 0.09 -0.05 0.12 -0.04 3.26 3.38 3m5pA1 HIS 402 HB3 -0.13 0.10 -0.09 -0.04 3.20 3.03 3m5pA1 HIS 402 HD2 -0.74 0.00 0.05 -0.04 6.97 6.24 3m5pA1 HIS 402 HE1 0.04 0.15 -0.03 -0.04 7.75 7.87 3m5pA1 ASN 403 H 0.16 0.19 0.12 -0.55 8.53 8.46 3m5pA1 ASN 403 HA -0.01 0.25 0.85 -0.75 4.76 5.11 3m5pA1 ASN 403 HB2 -0.06 0.03 0.12 -0.04 2.88 2.93 3m5pA1 ASN 403 HB3 -0.05 0.01 0.23 -0.04 2.79 2.94 3m5pA1 ASN 403 HD21 -0.01 0.07 -0.03 -0.04 7.03 7.01 3m5pA1 ASN 403 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 3m5pA1 TYR 404 H 0.81 0.08 -0.16 -0.55 8.29 8.47 3m5pA1 TYR 404 HA 0.07 0.20 0.80 -0.75 4.56 4.87 3m5pA1 TYR 404 HB2 -0.32 -0.00 0.18 -0.04 3.06 2.88 3m5pA1 TYR 404 HB3 -0.08 -0.09 0.19 -0.04 2.98 2.96 3m5pA1 TYR 404 HD2 -0.11 -0.07 0.05 -0.04 7.15 6.98 3m5pA1 TYR 404 HE2 -0.07 0.05 0.02 -0.04 6.85 6.80 3m5pA1 ASP 405 H 0.06 0.53 -0.06 -0.55 8.40 8.38 3m5pA1 ASP 405 HA 0.08 0.06 0.19 -0.75 4.63 4.20 3m5pA1 ASP 405 HB2 0.03 0.03 0.10 -0.04 2.71 2.82 3m5pA1 ASP 405 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 3m5pA1 ASN 406 H 0.12 0.12 -0.13 -0.55 8.53 8.09 3m5pA1 ASN 406 HA 0.04 0.13 0.59 -0.75 4.76 4.77 3m5pA1 ASN 406 HB2 0.01 0.07 0.06 -0.04 2.88 2.98 3m5pA1 ASN 406 HB3 0.05 0.06 0.11 -0.04 2.79 2.96 3m5pA1 ASN 406 HD21 0.15 0.03 -0.01 -0.04 7.03 7.16 3m5pA1 ASN 406 HD22 0.02 0.06 -0.01 -0.04 7.74 7.76 3m5pA1 HIS 407 H 0.35 0.17 -0.22 -0.55 8.41 8.17 3m5pA1 HIS 407 HA 0.02 0.09 0.44 -0.75 4.63 4.43 3m5pA1 HIS 407 HB2 0.08 0.13 0.19 -0.04 3.26 3.63 3m5pA1 HIS 407 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.14 3m5pA1 HIS 407 HD2 -0.11 -0.01 0.02 -0.04 6.97 6.83 3m5pA1 HIS 407 HE1 -0.00 0.05 0.01 -0.04 7.75 7.76 3m5pA1 GLN 408 H 0.23 0.41 -0.04 -0.55 8.47 8.53 3m5pA1 GLN 408 HA 0.10 0.01 0.47 -0.75 4.36 4.19 3m5pA1 GLN 408 HB2 0.11 -0.08 0.09 -0.04 2.15 2.22 3m5pA1 GLN 408 HB3 0.07 0.08 0.14 -0.04 2.02 2.26 3m5pA1 GLN 408 HG2 -0.02 -0.00 0.08 -0.04 2.40 2.42 3m5pA1 GLN 408 HG3 0.02 0.07 -0.09 -0.04 2.39 2.34 3m5pA1 GLN 408 HE21 0.03 0.01 -0.13 -0.04 6.97 6.84 3m5pA1 GLN 408 HE22 0.01 0.34 -0.23 -0.04 7.69 7.78 3m5pA1 GLN 409 H 0.05 0.57 -0.14 -0.55 8.47 8.41 3m5pA1 GLN 409 HA -0.00 0.04 0.47 -0.75 4.36 4.11 3m5pA1 GLN 409 HB2 0.02 0.07 0.16 -0.04 2.15 2.35 3m5pA1 GLN 409 HB3 0.01 0.05 0.17 -0.04 2.02 2.22 3m5pA1 GLN 409 HG2 -0.00 -0.03 -0.10 -0.04 2.40 2.23 3m5pA1 GLN 409 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 3m5pA1 GLN 409 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 3m5pA1 GLN 409 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.67 3m5pA1 ALA 410 H 0.00 0.51 -0.10 -0.55 8.40 8.27 3m5pA1 ALA 410 HA -0.03 0.02 0.49 -0.75 4.34 4.07 3m5pA1 ALA 410 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 3m5pA1 LEU 411 H 0.02 0.63 -0.11 -0.55 8.37 8.36 3m5pA1 LEU 411 HA 0.07 -0.05 0.44 -0.75 4.35 4.05 3m5pA1 LEU 411 HB2 0.06 -0.01 0.16 -0.04 1.64 1.81 3m5pA1 LEU 411 HB3 0.04 0.17 0.26 -0.04 1.64 2.07 3m5pA1 LEU 411 HG 0.13 0.01 -0.09 -0.04 1.64 1.65 3m5pA1 LEU 411 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.96 3m5pA1 LEU 411 HD23 0.07 0.04 0.09 -0.04 0.89 1.06 3m5pA1 LEU 412 H -0.08 0.56 -0.06 -0.55 8.37 8.24 3m5pA1 LEU 412 HA -0.45 -0.03 0.47 -0.75 4.35 3.59 3m5pA1 LEU 412 HB2 -0.17 0.13 0.18 -0.04 1.64 1.74 3m5pA1 LEU 412 HB3 -0.57 -0.06 -0.01 -0.04 1.64 0.96 3m5pA1 LEU 412 HG -0.08 0.03 0.11 -0.04 1.64 1.67 3m5pA1 LEU 412 HD13 0.00 0.04 0.05 -0.04 0.93 0.98 3m5pA1 LEU 412 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.68 3m5pA1 ALA 413 H -0.14 0.68 -0.02 -0.55 8.40 8.37 3m5pA1 ALA 413 HA -0.09 -0.00 0.50 -0.75 4.34 3.99 3m5pA1 ALA 413 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 3m5pA1 ASN 414 H -0.07 0.59 -0.23 -0.55 8.53 8.28 3m5pA1 ASN 414 HA -0.01 0.04 0.45 -0.75 4.76 4.48 3m5pA1 ASN 414 HB2 0.09 0.16 0.20 -0.04 2.88 3.29 3m5pA1 ASN 414 HB3 0.18 -0.09 0.01 -0.04 2.79 2.85 3m5pA1 ASN 414 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 3m5pA1 ASN 414 HD22 0.01 0.45 0.04 -0.04 7.74 8.20 3m5pA1 CYS 415 H -0.29 0.50 -0.04 -0.55 8.50 8.12 3m5pA1 CYS 415 HA -1.01 -0.02 0.38 -0.75 4.58 3.17 3m5pA1 CYS 415 HB2 -0.77 0.02 0.16 -0.04 2.97 2.35 3m5pA1 CYS 415 HB3 -0.73 0.13 0.21 -0.04 2.97 2.54 3m5pA1 PHE 416 H -0.45 0.63 -0.11 -0.55 8.34 7.85 3m5pA1 PHE 416 HA -0.28 -0.01 0.36 -0.75 4.62 3.94 3m5pA1 PHE 416 HB2 -0.10 0.10 0.10 -0.04 3.15 3.22 3m5pA1 PHE 416 HB3 -0.10 -0.03 0.04 -0.04 3.06 2.92 3m5pA1 PHE 416 HD2 -0.12 -0.03 -0.12 -0.04 7.28 6.97 3m5pA1 PHE 416 HE2 -0.03 -0.04 -0.08 -0.04 7.38 7.20 3m5pA1 PHE 416 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 3m5pA1 ALA 417 H -0.04 0.57 -0.17 -0.55 8.40 8.21 3m5pA1 ALA 417 HA -0.01 0.01 0.49 -0.75 4.34 4.07 3m5pA1 ALA 417 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 3m5pA1 GLN 418 H -0.10 0.51 -0.25 -0.55 8.47 8.09 3m5pA1 GLN 418 HA 0.18 0.05 0.39 -0.75 4.36 4.22 3m5pA1 GLN 418 HB2 0.00 0.11 0.14 -0.04 2.15 2.36 3m5pA1 GLN 418 HB3 0.46 -0.04 -0.02 -0.04 2.02 2.38 3m5pA1 GLN 418 HG2 0.16 0.21 0.05 -0.04 2.40 2.78 3m5pA1 GLN 418 HG3 0.49 -0.14 -0.03 -0.04 2.39 2.67 3m5pA1 GLN 418 HE21 0.09 0.03 -0.05 -0.04 6.97 7.00 3m5pA1 GLN 418 HE22 0.08 -0.00 -0.05 -0.04 7.69 7.67 3m5pA1 SER 419 H -0.41 0.34 -0.11 -0.55 8.46 7.74 3m5pA1 SER 419 HA 0.06 0.09 0.42 -0.75 4.49 4.30 3m5pA1 SER 419 HB2 -0.07 -0.02 -0.03 -0.04 3.95 3.78 3m5pA1 SER 419 HB3 -0.70 -0.04 0.02 -0.04 3.93 3.17 3m5pA1 GLN 420 H -0.04 0.47 -0.17 -0.55 8.47 8.18 3m5pA1 GLN 420 HA 0.08 -0.01 0.40 -0.75 4.36 4.09 3m5pA1 GLN 420 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 3m5pA1 GLN 420 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 3m5pA1 GLN 420 HG2 0.05 0.06 -0.06 -0.04 2.40 2.41 3m5pA1 GLN 420 HG3 0.15 -0.06 0.05 -0.04 2.39 2.48 3m5pA1 GLN 420 HE21 -0.13 -0.04 -0.02 -0.04 6.97 6.74 3m5pA1 GLN 420 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.56 3m5pA1 ALA 421 H 0.06 0.51 -0.22 -0.55 8.40 8.21 3m5pA1 ALA 421 HA 0.08 -0.01 0.42 -0.75 4.34 4.07 3m5pA1 ALA 421 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 3m5pA1 LEU 422 H 0.19 0.49 -0.16 -0.55 8.37 8.34 3m5pA1 LEU 422 HA 0.17 0.02 0.36 -0.75 4.35 4.15 3m5pA1 LEU 422 HB2 0.11 0.10 0.11 -0.04 1.64 1.92 3m5pA1 LEU 422 HB3 0.04 0.08 0.01 -0.04 1.64 1.73 3m5pA1 LEU 422 HG 0.20 0.05 -0.01 -0.04 1.64 1.84 3m5pA1 LEU 422 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.86 3m5pA1 LEU 422 HD23 -0.08 -0.04 -0.10 -0.04 0.89 0.64 3m5pA1 PHE 424 HA 0.01 -0.25 0.40 -0.75 4.62 4.02 3m5pA1 PHE 424 HB2 -0.02 0.11 0.16 -0.04 3.15 3.36 3m5pA1 PHE 424 HB3 -0.01 0.08 -0.02 -0.04 3.06 3.06 3m5pA1 PHE 424 HD2 -0.04 0.15 0.10 -0.04 7.28 7.45 3m5pA1 PHE 424 HE2 -0.08 -0.04 0.02 -0.04 7.38 7.24 3m5pA1 PHE 424 HZ -0.08 -0.03 0.00 -0.04 7.32 7.17 3m5pA1 GLY 425 H 0.14 0.62 -0.02 -0.55 8.43 8.62 3m5pA1 GLY 425 HA2 0.07 0.00 0.30 -0.51 4.01 3.87 3m5pA1 GLY 425 HA3 0.08 0.19 0.31 -0.51 4.01 4.09 3m5pA1 GLN 426 H 0.05 0.51 0.32 -0.55 8.47 8.81 3m5pA1 GLN 426 HA 0.06 0.00 0.61 -0.75 4.36 4.27 3m5pA1 GLN 426 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 3m5pA1 GLN 426 HB3 0.01 0.00 -0.03 -0.04 2.02 1.96 3m5pA1 GLN 426 HG2 0.01 -0.03 0.06 -0.04 2.40 2.40 3m5pA1 GLN 426 HG3 0.02 0.01 0.06 -0.04 2.39 2.43 3m5pA1 GLN 426 HE21 -0.02 -0.12 -0.01 -0.04 6.97 6.78 3m5pA1 GLN 426 HE22 -0.00 0.50 0.07 -0.04 7.69 8.21 3m5pA1 SER 427 H 0.06 0.11 0.12 -0.55 8.46 8.20 3m5pA1 SER 427 HA 0.08 0.21 0.50 -0.75 4.49 4.54 3m5pA1 SER 427 HB2 0.09 -0.08 0.14 -0.04 3.95 4.06 3m5pA1 SER 427 HB3 0.08 0.14 0.08 -0.04 3.93 4.19 3m5pA1 TYR 428 H 0.19 0.17 0.16 -0.55 8.29 8.27 3m5pA1 TYR 428 HA 0.04 0.17 0.37 -0.75 4.56 4.38 3m5pA1 TYR 428 HB2 0.01 0.11 0.13 -0.04 3.06 3.26 3m5pA1 TYR 428 HB3 0.01 -0.06 0.12 -0.04 2.98 3.00 3m5pA1 TYR 428 HD2 -0.02 0.01 -0.21 -0.04 7.15 6.89 3m5pA1 TYR 428 HE2 -0.15 -0.01 -0.04 -0.04 6.85 6.61 3m5pA1 ASP 429 H 0.19 0.08 -0.16 -0.55 8.40 7.97 3m5pA1 ASP 429 HA 0.18 0.00 0.17 -0.75 4.63 4.23 3m5pA1 ASP 429 HB2 0.10 0.00 0.08 -0.04 2.71 2.84 3m5pA1 ASP 429 HB3 0.09 0.00 0.10 -0.04 2.70 2.85 3m5pA1 VAL 431 HA -0.03 -0.08 0.29 -0.75 4.13 3.55 3m5pA1 VAL 431 HB -0.11 0.05 0.02 -0.04 2.12 2.04 3m5pA1 VAL 431 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.66 3m5pA1 VAL 431 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.74 3m5pA1 TYR 432 H -0.06 0.86 -0.45 -0.55 8.29 8.09 3m5pA1 TYR 432 HA -0.17 -0.01 0.40 -0.75 4.56 4.03 3m5pA1 TYR 432 HB2 -0.48 0.05 0.04 -0.04 3.06 2.62 3m5pA1 TYR 432 HB3 -0.09 0.04 0.11 -0.04 2.98 3.00 3m5pA1 TYR 432 HD2 -0.04 0.05 -0.18 -0.04 7.15 6.94 3m5pA1 TYR 432 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 3m5pA1 ASN 433 H 0.09 0.66 0.24 -0.55 8.53 8.98 3m5pA1 ASN 433 HA -0.07 0.02 0.39 -0.75 4.76 4.36 3m5pA1 ASN 433 HB2 0.04 0.09 0.09 -0.04 2.88 3.06 3m5pA1 ASN 433 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.73 3m5pA1 ASN 433 HD21 0.09 -0.04 0.03 -0.04 7.03 7.07 3m5pA1 ASN 433 HD22 0.07 0.00 0.03 -0.04 7.74 7.79 3m5pA1 GLU 434 H -0.04 0.20 -0.22 -0.55 8.60 7.99 3m5pA1 GLU 434 HA -0.04 0.00 0.47 -0.75 4.29 3.96 3m5pA1 GLU 434 HB2 -0.03 0.00 0.08 -0.04 2.09 2.09 3m5pA1 GLU 434 HB3 -0.05 0.00 0.05 -0.04 1.99 1.95 3m5pA1 GLU 434 HG2 -0.04 -0.01 -0.07 -0.04 2.34 2.18 3m5pA1 GLU 434 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.25 3m5pA1 LEU 435 H -0.12 0.60 -0.21 -0.55 8.37 8.09 3m5pA1 LEU 435 HA -0.08 0.06 0.40 -0.75 4.35 3.98 3m5pA1 LEU 435 HB2 -0.21 0.11 0.17 -0.04 1.64 1.67 3m5pA1 LEU 435 HB3 -0.12 -0.10 -0.02 -0.04 1.64 1.35 3m5pA1 LEU 435 HG -0.08 0.23 -0.01 -0.04 1.64 1.74 3m5pA1 LEU 435 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 3m5pA1 LEU 435 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 3m5pA1 LEU 436 H -0.27 0.55 -0.03 -0.55 8.37 8.08 3m5pA1 LEU 436 HA -0.15 0.22 0.61 -0.75 4.35 4.28 3m5pA1 LEU 436 HB2 -0.18 0.11 0.18 -0.04 1.64 1.71 3m5pA1 LEU 436 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.48 3m5pA1 LEU 436 HG -0.75 0.13 0.03 -0.04 1.64 1.00 3m5pA1 LEU 436 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 3m5pA1 LEU 436 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.52 3m5pA1 LYS 437 H -0.09 0.49 -0.16 -0.55 8.42 8.11 3m5pA1 LYS 437 HA -0.04 0.00 0.33 -0.75 4.32 3.85 3m5pA1 LYS 437 HB2 -0.04 0.00 0.13 -0.04 1.87 1.92 3m5pA1 LYS 437 HB3 -0.04 0.00 0.08 -0.04 1.79 1.79 3m5pA1 LYS 437 HG2 -0.03 0.00 0.10 -0.04 1.46 1.49 3m5pA1 LYS 437 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 3m5pA1 LYS 437 HD2 -0.03 0.04 -0.08 -0.04 1.69 1.58 3m5pA1 LYS 437 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3m5pA1 LYS 437 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3m5pA1 LYS 437 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 3m5pA1 SER 438 H -0.06 0.35 -0.36 -0.55 8.46 7.84 3m5pA1 SER 438 HA -0.03 0.07 0.54 -0.75 4.49 4.31 3m5pA1 SER 438 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.94 3m5pA1 SER 438 HB3 -0.04 0.10 0.11 -0.04 3.93 4.06 3m5pA1 GLY 439 H -0.05 0.39 -0.44 -0.55 8.43 7.78 3m5pA1 GLY 439 HA2 -0.03 0.03 0.23 -0.51 4.01 3.73 3m5pA1 GLY 439 HA3 -0.03 0.11 0.65 -0.51 4.01 4.22 3m5pA1 LEU 440 H -0.06 0.45 0.08 -0.55 8.37 8.28 3m5pA1 LEU 440 HA -0.03 0.05 0.67 -0.75 4.35 4.28 3m5pA1 LEU 440 HB2 -0.08 0.03 -0.11 -0.04 1.64 1.43 3m5pA1 LEU 440 HB3 -0.05 -0.12 -0.05 -0.04 1.64 1.38 3m5pA1 LEU 440 HG -0.05 0.09 -0.06 -0.04 1.64 1.58 3m5pA1 LEU 440 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.66 3m5pA1 LEU 440 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.76 3m5pA1 ASN 441 H -0.02 0.10 0.16 -0.55 8.53 8.22 3m5pA1 ASN 441 HA -0.02 0.25 0.69 -0.75 4.76 4.93 3m5pA1 ASN 441 HB2 0.00 -0.03 0.19 -0.04 2.88 3.00 3m5pA1 ASN 441 HB3 -0.01 0.17 0.14 -0.04 2.79 3.05 3m5pA1 ASN 441 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 3m5pA1 ASN 441 HD22 0.00 0.13 0.06 -0.04 7.74 7.89 3m5pA1 GLU 442 H 0.01 0.21 0.15 -0.55 8.60 8.42 3m5pA1 GLU 442 HA 0.03 0.00 0.27 -0.75 4.29 3.84 3m5pA1 GLU 442 HB2 0.06 0.00 0.14 -0.04 2.09 2.25 3m5pA1 GLU 442 HB3 0.13 0.00 -0.01 -0.04 1.99 2.06 3m5pA1 GLU 442 HG2 0.15 0.02 0.03 -0.04 2.34 2.50 3m5pA1 GLU 442 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 3m5pA1 THR 443 H 0.04 0.14 -0.10 -0.55 8.28 7.81 3m5pA1 THR 443 HA 0.07 0.12 0.42 -0.75 4.39 4.25 3m5pA1 THR 443 HB 0.03 -0.02 0.07 -0.04 4.32 4.35 3m5pA1 THR 443 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 3m5pA1 GLN 444 H 0.02 0.06 -0.24 -0.55 8.47 7.76 3m5pA1 GLN 444 HA 0.03 0.09 0.37 -0.75 4.36 4.10 3m5pA1 GLN 444 HB2 -0.01 0.04 0.06 -0.04 2.15 2.20 3m5pA1 GLN 444 HB3 -0.00 0.08 -0.04 -0.04 2.02 2.01 3m5pA1 GLN 444 HG2 0.00 0.08 0.01 -0.04 2.40 2.45 3m5pA1 GLN 444 HG3 0.01 -0.11 0.03 -0.04 2.39 2.28 3m5pA1 GLN 444 HE21 -0.01 0.07 0.03 -0.04 6.97 7.02 3m5pA1 GLN 444 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 3m5pA1 ALA 445 H -0.01 0.64 -0.18 -0.55 8.40 8.31 3m5pA1 ALA 445 HA -0.04 0.07 0.42 -0.75 4.34 4.04 3m5pA1 ALA 445 HB3 -0.26 0.03 -0.02 -0.04 1.41 1.11 3m5pA1 LYS 446 H 0.17 0.58 -0.16 -0.55 8.42 8.45 3m5pA1 LYS 446 HA 0.30 0.00 0.33 -0.75 4.32 4.20 3m5pA1 LYS 446 HB2 0.23 0.00 0.11 -0.04 1.87 2.17 3m5pA1 LYS 446 HB3 0.14 0.00 0.16 -0.04 1.79 2.05 3m5pA1 LYS 446 HG2 0.13 0.01 -0.17 -0.04 1.46 1.39 3m5pA1 LYS 446 HG3 0.15 -0.03 0.04 -0.04 1.46 1.57 3m5pA1 LYS 446 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 3m5pA1 LYS 446 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.68 3m5pA1 LYS 446 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 3m5pA1 LYS 446 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 3m5pA1 GLU 447 H 0.10 0.47 -0.19 -0.55 8.60 8.43 3m5pA1 GLU 447 HA 0.12 0.00 0.45 -0.75 4.29 4.10 3m5pA1 GLU 447 HB2 0.06 0.00 0.12 -0.04 2.09 2.24 3m5pA1 GLU 447 HB3 0.06 0.08 0.08 -0.04 1.99 2.16 3m5pA1 GLU 447 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 3m5pA1 GLU 447 HG3 0.08 -0.01 0.08 -0.04 2.34 2.46 3m5pA1 LEU 448 H 0.08 0.39 -0.23 -0.55 8.37 8.06 3m5pA1 LEU 448 HA 0.17 0.16 0.64 -0.75 4.35 4.57 3m5pA1 LEU 448 HB2 0.03 -0.00 0.03 -0.04 1.64 1.66 3m5pA1 LEU 448 HB3 0.02 0.05 0.09 -0.04 1.64 1.75 3m5pA1 LEU 448 HG 0.03 -0.01 -0.20 -0.04 1.64 1.42 3m5pA1 LEU 448 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 3m5pA1 LEU 448 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 3m5pA1 ALA 449 H 0.06 0.43 -0.05 -0.55 8.40 8.30 3m5pA1 ALA 449 HA -0.06 0.04 0.05 -0.75 4.34 3.62 3m5pA1 ALA 449 HB3 -0.38 0.02 0.03 -0.04 1.41 1.04 3m5pA1 ALA 450 H 0.13 0.18 -0.20 -0.55 8.40 7.97 3m5pA1 ALA 450 HA 0.16 0.01 0.38 -0.75 4.34 4.14 3m5pA1 ALA 450 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 3m5pA1 HIS 451 H 0.08 0.35 -0.31 -0.55 8.41 7.98 3m5pA1 HIS 451 HA 0.04 0.08 0.48 -0.75 4.63 4.48 3m5pA1 HIS 451 HB2 0.02 0.18 0.12 -0.04 3.26 3.55 3m5pA1 HIS 451 HB3 0.02 -0.04 0.07 -0.04 3.20 3.21 3m5pA1 HIS 451 HD2 0.04 0.13 0.14 -0.04 6.97 7.24 3m5pA1 HIS 451 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.71 3m5pA1 LYS 452 H 0.06 0.32 -0.28 -0.55 8.42 7.97 3m5pA1 LYS 452 HA 0.05 0.14 0.71 -0.75 4.32 4.47 3m5pA1 LYS 452 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.85 3m5pA1 LYS 452 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 3m5pA1 LYS 452 HG2 0.03 0.02 -0.11 -0.04 1.46 1.36 3m5pA1 LYS 452 HG3 0.05 0.04 -0.16 -0.04 1.46 1.35 3m5pA1 LYS 452 HD2 0.00 -0.04 -0.10 -0.04 1.69 1.51 3m5pA1 LYS 452 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 3m5pA1 LYS 452 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 3m5pA1 LYS 452 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 3m5pA1 VAL 453 H 0.04 0.19 -0.23 -0.55 8.24 7.69 3m5pA1 VAL 453 HA 0.04 0.07 0.39 -0.75 4.13 3.87 3m5pA1 VAL 453 HB 0.06 0.15 0.15 -0.04 2.12 2.45 3m5pA1 VAL 453 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.87 3m5pA1 VAL 453 HG23 0.12 -0.00 -0.08 -0.04 0.95 0.94 3m5pA1 ILE 454 H 0.04 0.39 0.34 -0.55 8.25 8.48 3m5pA1 ILE 454 HA 0.06 0.31 0.88 -0.75 4.18 4.68 3m5pA1 ILE 454 HB 0.03 -0.26 0.24 -0.04 1.89 1.86 3m5pA1 ILE 454 HG12 0.04 0.07 -0.11 -0.04 1.49 1.45 3m5pA1 ILE 454 HG13 0.02 0.24 -0.31 -0.04 1.21 1.12 3m5pA1 ILE 454 HG23 0.06 0.03 -0.01 -0.04 0.93 0.98 3m5pA1 ILE 454 HD13 -0.06 -0.04 -0.04 -0.04 0.88 0.69 3m5pA1 PRO 455 HA 0.06 -0.07 0.18 -0.51 4.44 4.10 3m5pA1 PRO 455 HB2 0.05 0.20 0.00 -0.04 2.28 2.49 3m5pA1 PRO 455 HB3 0.05 -0.09 0.08 -0.04 2.02 2.02 3m5pA1 PRO 455 HG2 0.05 0.14 0.12 -0.04 2.03 2.31 3m5pA1 PRO 455 HG3 0.05 -0.02 0.08 -0.04 2.03 2.10 3m5pA1 PRO 455 HD2 0.07 0.45 0.38 -0.04 3.68 4.54 3m5pA1 PRO 455 HD3 0.06 0.16 0.15 -0.04 3.65 3.98 3m5pA1 GLY 456 H 0.07 0.13 -0.09 -0.55 8.43 7.99 3m5pA1 GLY 456 HA2 0.07 0.24 0.32 -0.51 4.01 4.12 3m5pA1 GLY 456 HA3 0.06 0.07 0.15 -0.51 4.01 3.78 3m5pA1 ASN 457 H 0.00 0.15 0.29 -0.55 8.53 8.42 3m5pA1 ASN 457 HA -0.00 -0.15 0.31 -0.75 4.76 4.16 3m5pA1 ASN 457 HB2 0.03 -0.00 -0.10 -0.04 2.88 2.77 3m5pA1 ASN 457 HB3 0.05 0.15 0.23 -0.04 2.79 3.18 3m5pA1 ASN 457 HD21 0.09 0.46 0.25 -0.04 7.03 7.80 3m5pA1 ASN 457 HD22 0.09 0.03 0.11 -0.04 7.74 7.93 3m5pA1 ARG 458 H -0.00 0.64 -0.07 -0.55 8.46 8.47 3m5pA1 ARG 458 HA -0.15 0.12 0.82 -0.75 4.34 4.38 3m5pA1 ARG 458 HB2 -0.04 -0.02 0.11 -0.04 1.90 1.91 3m5pA1 ARG 458 HB3 -0.18 0.01 0.07 -0.04 1.80 1.65 3m5pA1 ARG 458 HG2 -0.11 -0.03 -0.12 -0.04 1.67 1.37 3m5pA1 ARG 458 HG3 -0.01 0.06 -0.27 -0.04 1.67 1.42 3m5pA1 ARG 458 HD2 -0.00 0.03 0.09 -0.04 3.22 3.30 3m5pA1 ARG 458 HD3 -0.11 -0.01 0.06 -0.04 3.22 3.12 3m5pA1 PRO 459 HA 0.00 0.40 0.54 -0.51 4.44 4.87 3m5pA1 PRO 459 HB2 -0.02 -0.07 0.05 -0.04 2.28 2.19 3m5pA1 PRO 459 HB3 0.04 -0.12 0.17 -0.04 2.02 2.07 3m5pA1 PRO 459 HG2 -0.53 -0.03 0.09 -0.04 2.03 1.53 3m5pA1 PRO 459 HG3 -0.61 -0.01 0.07 -0.04 2.03 1.43 3m5pA1 PRO 459 HD2 -0.55 0.14 0.21 -0.04 3.68 3.44 3m5pA1 PRO 459 HD3 -0.29 0.22 0.25 -0.04 3.65 3.79 3m5pA1 SER 460 H 0.06 0.42 0.09 -0.55 8.46 8.49 3m5pA1 SER 460 HA 0.04 0.18 0.43 -0.75 4.49 4.40 3m5pA1 SER 460 HB2 0.37 -0.03 0.05 -0.04 3.95 4.30 3m5pA1 SER 460 HB3 0.21 0.14 0.04 -0.04 3.93 4.29 3m5pA1 THR 461 H 0.12 0.65 0.40 -0.55 8.28 8.90 3m5pA1 THR 461 HA 0.00 0.21 0.88 -0.75 4.39 4.73 3m5pA1 THR 461 HB 0.10 -0.05 0.13 -0.04 4.32 4.46 3m5pA1 THR 461 HG23 -0.15 -0.01 -0.25 -0.04 1.22 0.76 3m5pA1 THR 462 H -0.06 0.61 0.31 -0.55 8.28 8.60 3m5pA1 THR 462 HA 0.20 0.21 0.98 -0.75 4.39 5.02 3m5pA1 THR 462 HB -0.02 -0.03 0.15 -0.04 4.32 4.37 3m5pA1 THR 462 HG23 0.16 -0.02 -0.18 -0.04 1.22 1.14 3m5pA1 ILE 463 H 0.19 0.80 0.31 -0.55 8.25 9.00 3m5pA1 ILE 463 HA 0.15 0.22 1.00 -0.75 4.18 4.81 3m5pA1 ILE 463 HB 0.23 -0.04 0.20 -0.04 1.89 2.23 3m5pA1 ILE 463 HG12 0.43 0.01 -0.11 -0.04 1.49 1.78 3m5pA1 ILE 463 HG13 0.24 0.02 -0.17 -0.04 1.21 1.26 3m5pA1 ILE 463 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.96 3m5pA1 ILE 463 HD13 0.28 -0.00 -0.12 -0.04 0.88 1.00 3m5pA1 LEU 464 H 0.18 0.78 0.32 -0.55 8.37 9.10 3m5pA1 LEU 464 HA 0.18 0.23 1.01 -0.75 4.35 5.02 3m5pA1 LEU 464 HB2 0.25 -0.01 -0.04 -0.04 1.64 1.80 3m5pA1 LEU 464 HB3 0.33 -0.01 0.17 -0.04 1.64 2.09 3m5pA1 LEU 464 HG 0.17 -0.01 -0.35 -0.04 1.64 1.40 3m5pA1 LEU 464 HD13 0.22 0.02 -0.21 -0.04 0.93 0.92 3m5pA1 LEU 464 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.92 3m5pA1 LEU 465 H 0.13 0.71 0.39 -0.55 8.37 9.05 3m5pA1 LEU 465 HA 0.12 0.24 0.99 -0.75 4.35 4.95 3m5pA1 LEU 465 HB2 0.09 0.02 0.09 -0.04 1.64 1.80 3m5pA1 LEU 465 HB3 0.09 0.02 0.05 -0.04 1.64 1.75 3m5pA1 LEU 465 HG 0.10 -0.02 0.02 -0.04 1.64 1.70 3m5pA1 LEU 465 HD13 0.12 0.02 -0.23 -0.04 0.93 0.80 3m5pA1 LEU 465 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 3m5pA1 ASP 466 H 0.09 0.40 0.34 -0.55 8.40 8.68 3m5pA1 ASP 466 HA 0.07 0.08 0.57 -0.75 4.63 4.59 3m5pA1 ASP 466 HB2 0.04 0.04 0.10 -0.04 2.71 2.84 3m5pA1 ASP 466 HB3 0.05 0.05 0.18 -0.04 2.70 2.94 3m5pA1 GLU 467 H 0.08 0.23 0.07 -0.55 8.60 8.43 3m5pA1 GLU 467 HA 0.07 0.31 0.59 -0.75 4.29 4.50 3m5pA1 GLU 467 HB2 0.09 0.08 -0.02 -0.04 2.09 2.20 3m5pA1 GLU 467 HB3 0.06 0.14 -0.19 -0.04 1.99 1.96 3m5pA1 GLU 467 HG2 0.07 -0.12 -0.09 -0.04 2.34 2.17 3m5pA1 GLU 467 HG3 0.10 -0.16 -0.37 -0.04 2.34 1.87 3m5pA1 LEU 468 H 0.11 0.33 0.04 -0.55 8.37 8.30 3m5pA1 LEU 468 HA 0.06 0.07 0.75 -0.75 4.35 4.48 3m5pA1 LEU 468 HB2 0.06 -0.02 -0.02 -0.04 1.64 1.62 3m5pA1 LEU 468 HB3 0.11 0.05 0.19 -0.04 1.64 1.95 3m5pA1 LEU 468 HG 0.05 0.08 -0.13 -0.04 1.64 1.59 3m5pA1 LEU 468 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3m5pA1 LEU 468 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 3m5pA1 SER 469 H 0.07 0.07 -0.04 -0.55 8.46 8.02 3m5pA1 SER 469 HA -0.12 0.35 0.77 -0.75 4.49 4.74 3m5pA1 SER 469 HB2 -0.04 0.08 0.09 -0.04 3.95 4.04 3m5pA1 SER 469 HB3 0.10 0.12 -0.06 -0.04 3.93 4.05 3m5pA1 PRO 470 HA -0.11 0.14 0.44 -0.51 4.44 4.39 3m5pA1 PRO 470 HB2 -0.08 -0.09 0.02 -0.04 2.28 2.08 3m5pA1 PRO 470 HB3 -0.11 0.16 0.07 -0.04 2.02 2.10 3m5pA1 PRO 470 HG2 -0.33 0.08 0.10 -0.04 2.03 1.85 3m5pA1 PRO 470 HG3 -0.47 0.15 0.06 -0.04 2.03 1.73 3m5pA1 PRO 470 HD2 -0.43 0.07 0.19 -0.04 3.68 3.47 3m5pA1 PRO 470 HD3 -1.66 0.25 0.18 -0.04 3.65 2.38 3m5pA1 TYR 471 H 0.10 0.16 -0.23 -0.55 8.29 7.76 3m5pA1 TYR 471 HA 0.02 0.23 0.39 -0.75 4.56 4.45 3m5pA1 TYR 471 HB2 -0.00 0.04 0.05 -0.04 3.06 3.10 3m5pA1 TYR 471 HB3 0.00 -0.04 0.06 -0.04 2.98 2.96 3m5pA1 TYR 471 HD2 0.03 -0.03 -0.13 -0.04 7.15 6.98 3m5pA1 TYR 471 HE2 0.04 0.02 -0.11 -0.04 6.85 6.75 3m5pA1 SER 472 H 0.16 0.05 -0.16 -0.55 8.46 7.97 3m5pA1 SER 472 HA 0.14 0.00 0.37 -0.75 4.49 4.25 3m5pA1 SER 472 HB2 0.11 0.00 0.14 -0.04 3.95 4.16 3m5pA1 SER 472 HB3 0.15 0.00 0.14 -0.04 3.93 4.18 3m5pA1 LEU 473 H 0.04 0.64 -0.22 -0.55 8.37 8.27 3m5pA1 LEU 473 HA 0.03 0.03 0.44 -0.75 4.35 4.10 3m5pA1 LEU 473 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.57 3m5pA1 LEU 473 HB3 -0.01 0.12 0.07 -0.04 1.64 1.78 3m5pA1 LEU 473 HG 0.00 -0.01 -0.26 -0.04 1.64 1.33 3m5pA1 LEU 473 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3m5pA1 LEU 473 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.73 3m5pA1 GLY 474 H 0.04 0.53 -0.10 -0.55 8.43 8.35 3m5pA1 GLY 474 HA2 0.38 -0.00 0.36 -0.51 4.01 4.24 3m5pA1 GLY 474 HA3 0.15 0.26 0.41 -0.51 4.01 4.32 3m5pA1 ALA 475 H -0.03 0.44 -0.22 -0.55 8.40 8.03 3m5pA1 ALA 475 HA -0.03 0.09 0.24 -0.75 4.34 3.90 3m5pA1 ALA 475 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 3m5pA1 LEU 476 H 0.10 0.53 -0.18 -0.55 8.37 8.27 3m5pA1 LEU 476 HA 0.16 0.00 0.33 -0.75 4.35 4.09 3m5pA1 LEU 476 HB2 0.10 0.01 0.08 -0.04 1.64 1.79 3m5pA1 LEU 476 HB3 0.12 0.09 0.16 -0.04 1.64 1.96 3m5pA1 LEU 476 HG 0.41 0.00 -0.27 -0.04 1.64 1.74 3m5pA1 LEU 476 HD13 0.31 -0.01 -0.05 -0.04 0.93 1.14 3m5pA1 LEU 476 HD23 -0.30 -0.01 -0.08 -0.04 0.89 0.45 3m5pA1 ILE 477 H 0.26 0.60 -0.12 -0.55 8.25 8.43 3m5pA1 ILE 477 HA 0.40 0.02 0.38 -0.75 4.18 4.23 3m5pA1 ILE 477 HB 0.51 0.08 0.08 -0.04 1.89 2.52 3m5pA1 ILE 477 HG12 0.19 -0.04 -0.03 -0.04 1.49 1.57 3m5pA1 ILE 477 HG13 0.24 0.11 0.04 -0.04 1.21 1.57 3m5pA1 ILE 477 HG23 0.36 -0.02 -0.13 -0.04 0.93 1.09 3m5pA1 ILE 477 HD13 -0.16 -0.02 -0.11 -0.04 0.88 0.56 3m5pA1 ALA 478 H 0.18 0.53 -0.16 -0.55 8.40 8.40 3m5pA1 ALA 478 HA -0.10 -0.04 0.40 -0.75 4.34 3.85 3m5pA1 ALA 478 HB3 -0.18 0.01 0.10 -0.04 1.41 1.30 3m5pA1 LEU 479 H 0.04 0.55 -0.23 -0.55 8.37 8.18 3m5pA1 LEU 479 HA -0.11 -0.02 0.41 -0.75 4.35 3.87 3m5pA1 LEU 479 HB2 -0.02 0.19 0.10 -0.04 1.64 1.87 3m5pA1 LEU 479 HB3 -0.25 -0.03 -0.09 -0.04 1.64 1.23 3m5pA1 LEU 479 HG -0.03 0.20 0.01 -0.04 1.64 1.78 3m5pA1 LEU 479 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 3m5pA1 LEU 479 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 3m5pA1 TYR 480 H 0.23 0.40 -0.23 -0.55 8.29 8.14 3m5pA1 TYR 480 HA 0.01 0.05 0.46 -0.75 4.56 4.33 3m5pA1 TYR 480 HB2 0.08 0.10 0.12 -0.04 3.06 3.32 3m5pA1 TYR 480 HB3 0.01 -0.02 -0.03 -0.04 2.98 2.90 3m5pA1 TYR 480 HD2 0.13 0.14 -0.02 -0.04 7.15 7.36 3m5pA1 TYR 480 HE2 0.18 -0.01 -0.11 -0.04 6.85 6.87 3m5pA1 GLU 481 H 0.11 0.54 -0.05 -0.55 8.60 8.65 3m5pA1 GLU 481 HA 0.22 0.04 0.39 -0.75 4.29 4.18 3m5pA1 GLU 481 HB2 -0.24 0.09 0.14 -0.04 2.09 2.04 3m5pA1 GLU 481 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.88 3m5pA1 GLU 481 HG2 0.37 0.01 0.00 -0.04 2.34 2.68 3m5pA1 GLU 481 HG3 0.27 0.19 -0.04 -0.04 2.34 2.72 3m5pA1 HIS 482 H -0.24 0.54 -0.27 -0.55 8.41 7.89 3m5pA1 HIS 482 HA -0.15 0.01 0.41 -0.75 4.63 4.15 3m5pA1 HIS 482 HB2 -0.53 0.10 0.10 -0.04 3.26 2.90 3m5pA1 HIS 482 HB3 -1.63 -0.04 0.01 -0.04 3.20 1.50 3m5pA1 HIS 482 HD2 -0.18 -0.00 -0.18 -0.04 6.97 6.56 3m5pA1 HIS 482 HE1 -0.23 -0.06 -0.05 -0.04 7.75 7.36 3m5pA1 LYS 483 H -0.10 0.51 -0.04 -0.55 8.42 8.24 3m5pA1 LYS 483 HA -0.14 0.21 0.52 -0.75 4.32 4.16 3m5pA1 LYS 483 HB2 -0.19 0.02 0.15 -0.04 1.87 1.81 3m5pA1 LYS 483 HB3 -0.04 0.06 0.18 -0.04 1.79 1.95 3m5pA1 LYS 483 HG2 -0.07 -0.07 -0.23 -0.04 1.46 1.05 3m5pA1 LYS 483 HG3 -0.11 0.21 0.08 -0.04 1.46 1.60 3m5pA1 LYS 483 HD2 -0.08 -0.04 -0.07 -0.04 1.69 1.46 3m5pA1 LYS 483 HD3 0.11 -0.02 -0.07 -0.04 1.68 1.67 3m5pA1 LYS 483 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 3m5pA1 LYS 483 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.88 3m5pA1 ILE 484 H 0.06 0.58 -0.21 -0.55 8.25 8.12 3m5pA1 ILE 484 HA 0.02 0.00 0.37 -0.75 4.18 3.81 3m5pA1 ILE 484 HB 0.17 0.13 0.11 -0.04 1.89 2.26 3m5pA1 ILE 484 HG12 0.08 -0.05 -0.01 -0.04 1.49 1.47 3m5pA1 ILE 484 HG13 0.10 0.00 0.02 -0.04 1.21 1.29 3m5pA1 ILE 484 HG23 0.11 0.03 -0.07 -0.04 0.93 0.96 3m5pA1 ILE 484 HD13 0.08 0.01 -0.35 -0.04 0.88 0.58 3m5pA1 PHE 485 H 0.23 0.44 -0.17 -0.55 8.34 8.29 3m5pA1 PHE 485 HA 0.09 -0.03 0.44 -0.75 4.62 4.37 3m5pA1 PHE 485 HB2 0.21 -0.00 0.10 -0.04 3.15 3.41 3m5pA1 PHE 485 HB3 0.06 0.16 0.19 -0.04 3.06 3.43 3m5pA1 PHE 485 HD2 0.32 -0.02 -0.01 -0.04 7.28 7.53 3m5pA1 PHE 485 HE2 0.19 -0.02 -0.08 -0.04 7.38 7.43 3m5pA1 PHE 485 HZ 0.07 0.14 -0.40 -0.04 7.32 7.09 3m5pA1 VAL 486 H -0.05 0.66 -0.12 -0.55 8.24 8.18 3m5pA1 VAL 486 HA -0.45 -0.05 0.29 -0.75 4.13 3.16 3m5pA1 VAL 486 HB -0.21 0.21 0.17 -0.04 2.12 2.25 3m5pA1 VAL 486 HG13 -0.34 -0.03 -0.09 -0.04 0.97 0.48 3m5pA1 VAL 486 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 3m5pA1 GLN 487 H -0.27 0.65 -0.12 -0.55 8.47 8.19 3m5pA1 GLN 487 HA -0.81 -0.01 0.37 -0.75 4.36 3.15 3m5pA1 GLN 487 HB2 -0.31 0.12 0.12 -0.04 2.15 2.04 3m5pA1 GLN 487 HB3 -1.23 -0.04 -0.05 -0.04 2.02 0.66 3m5pA1 GLN 487 HG2 -0.60 -0.01 0.04 -0.04 2.40 1.78 3m5pA1 GLN 487 HG3 -0.30 0.19 0.08 -0.04 2.39 2.32 3m5pA1 GLN 487 HE21 0.10 -0.01 -0.17 -0.04 6.97 6.86 3m5pA1 GLN 487 HE22 -0.38 -0.01 -0.09 -0.04 7.69 7.17 3m5pA1 GLY 488 H -0.14 0.57 -0.16 -0.55 8.43 8.16 3m5pA1 GLY 488 HA2 0.21 0.01 0.38 -0.51 4.01 4.10 3m5pA1 GLY 488 HA3 0.04 0.03 0.29 -0.51 4.01 3.85 3m5pA1 VAL 489 H -0.25 0.56 -0.13 -0.55 8.24 7.87 3m5pA1 VAL 489 HA -0.05 0.01 0.44 -0.75 4.13 3.77 3m5pA1 VAL 489 HB -0.37 0.14 0.17 -0.04 2.12 2.02 3m5pA1 VAL 489 HG13 -0.14 -0.04 -0.16 -0.04 0.97 0.60 3m5pA1 VAL 489 HG23 -0.46 0.03 0.00 -0.04 0.95 0.48 3m5pA1 LEU 490 H -0.35 0.65 -0.03 -0.55 8.37 8.09 3m5pA1 LEU 490 HA -0.14 -0.03 0.46 -0.75 4.35 3.89 3m5pA1 LEU 490 HB2 -0.81 0.13 0.11 -0.04 1.64 1.03 3m5pA1 LEU 490 HB3 -0.62 -0.07 0.03 -0.04 1.64 0.94 3m5pA1 LEU 490 HG -0.38 0.12 0.08 -0.04 1.64 1.41 3m5pA1 LEU 490 HD13 -0.65 -0.01 -0.11 -0.04 0.93 0.11 3m5pA1 LEU 490 HD23 -0.14 -0.04 -0.02 -0.04 0.89 0.65 3m5pA1 TRP 491 H -0.12 0.47 -0.27 -0.55 7.97 7.51 3m5pA1 TRP 491 HA -0.04 0.03 0.63 -0.75 4.62 4.49 3m5pA1 TRP 491 HB2 0.03 0.05 0.08 -0.04 3.23 3.34 3m5pA1 TRP 491 HB3 0.22 -0.04 0.05 -0.04 3.23 3.42 3m5pA1 TRP 491 HD1 -0.11 -0.09 -0.05 -0.04 7.22 6.92 3m5pA1 TRP 491 HE1 0.05 -0.02 -0.03 -0.04 10.20 10.15 3m5pA1 TRP 491 HE3 0.00 -0.03 -0.14 -0.04 7.59 7.38 3m5pA1 TRP 491 HZ2 0.03 -0.00 -0.12 -0.04 7.44 7.31 3m5pA1 TRP 491 HZ3 0.00 -0.06 -0.14 -0.04 7.13 6.89 3m5pA1 TRP 491 HH2 0.02 -0.07 -0.24 -0.04 7.19 6.86 3m5pA1 ASP 492 H 0.12 0.39 -0.40 -0.55 8.40 7.96 3m5pA1 ASP 492 HA 0.11 0.03 0.39 -0.75 4.63 4.40 3m5pA1 ASP 492 HB2 0.14 0.06 -0.14 -0.04 2.71 2.73 3m5pA1 ASP 492 HB3 0.23 0.14 0.03 -0.04 2.70 3.05 3m5pA1 ILE 493 H 0.19 0.52 -0.04 -0.55 8.25 8.37 3m5pA1 ILE 493 HA 0.12 0.09 0.93 -0.75 4.18 4.57 3m5pA1 ILE 493 HB 0.10 -0.04 0.02 -0.04 1.89 1.93 3m5pA1 ILE 493 HG12 0.33 0.06 -0.02 -0.04 1.49 1.82 3m5pA1 ILE 493 HG13 0.16 -0.13 -0.31 -0.04 1.21 0.89 3m5pA1 ILE 493 HG23 0.13 0.10 -0.23 -0.04 0.93 0.89 3m5pA1 ILE 493 HD13 0.23 0.02 -0.04 -0.04 0.88 1.04 3m5pA1 ASN 494 H 0.10 0.22 0.08 -0.55 8.53 8.38 3m5pA1 ASN 494 HA 0.13 0.18 0.89 -0.75 4.76 5.20 3m5pA1 ASN 494 HB2 0.13 0.07 0.12 -0.04 2.88 3.16 3m5pA1 ASN 494 HB3 0.12 0.04 0.23 -0.04 2.79 3.14 3m5pA1 ASN 494 HD21 0.15 -0.05 -0.05 -0.04 7.03 7.04 3m5pA1 ASN 494 HD22 0.17 0.11 0.06 -0.04 7.74 8.04 3m5pA1 SER 495 H -0.05 0.23 0.09 -0.55 8.46 8.19 3m5pA1 SER 495 HA -0.12 0.47 0.52 -0.75 4.49 4.60 3m5pA1 SER 495 HB2 -0.96 -0.06 0.04 -0.04 3.95 2.93 3m5pA1 SER 495 HB3 -0.42 0.01 0.07 -0.04 3.93 3.55 3m5pA1 TYR 496 H 0.00 -0.08 -0.44 -0.55 8.29 7.22 3m5pA1 TYR 496 HA 0.12 0.24 0.59 -0.75 4.56 4.77 3m5pA1 TYR 496 HB2 0.08 -0.06 -0.02 -0.04 3.06 3.02 3m5pA1 TYR 496 HB3 0.08 -0.02 0.03 -0.04 2.98 3.03 3m5pA1 TYR 496 HD2 0.11 -0.00 -0.10 -0.04 7.15 7.12 3m5pA1 TYR 496 HE2 -0.13 0.04 -0.06 -0.04 6.85 6.66 3m5pA1 ASP 497 H 0.02 0.17 -0.04 -0.55 8.40 8.00 3m5pA1 ASP 497 HA -0.21 0.14 0.78 -0.75 4.63 4.59 3m5pA1 ASP 497 HB2 -0.71 -0.10 0.13 -0.04 2.71 2.00 3m5pA1 ASP 497 HB3 -0.05 -0.08 0.02 -0.04 2.70 2.55 3m5pA1 GLN 498 H -0.66 0.09 0.01 -0.55 8.47 7.36 3m5pA1 GLN 498 HA -0.10 0.26 0.43 -0.75 4.36 4.19 3m5pA1 GLN 498 HB2 -0.09 -0.08 0.20 -0.04 2.15 2.14 3m5pA1 GLN 498 HB3 -0.10 0.36 0.08 -0.04 2.02 2.32 3m5pA1 GLN 498 HG2 -0.19 -0.07 0.10 -0.04 2.40 2.19 3m5pA1 GLN 498 HG3 -0.11 -0.05 0.01 -0.04 2.39 2.21 3m5pA1 GLN 498 HE21 -0.20 0.08 -0.01 -0.04 6.97 6.80 3m5pA1 GLN 498 HE22 -0.28 -0.03 -0.02 -0.04 7.69 7.32 3m5pA1 TRP 499 H 0.03 0.27 0.10 -0.55 7.97 7.82 3m5pA1 TRP 499 HA 0.01 0.09 0.42 -0.75 4.62 4.37 3m5pA1 TRP 499 HB2 -0.00 0.07 0.11 -0.04 3.23 3.37 3m5pA1 TRP 499 HB3 0.00 0.05 0.10 -0.04 3.23 3.34 3m5pA1 TRP 499 HD1 0.01 0.07 0.04 -0.04 7.22 7.29 3m5pA1 TRP 499 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 3m5pA1 TRP 499 HE3 0.01 -0.05 0.07 -0.04 7.59 7.57 3m5pA1 TRP 499 HZ2 -0.01 0.10 -0.16 -0.04 7.44 7.34 3m5pA1 TRP 499 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.10 3m5pA1 TRP 499 HH2 0.01 0.05 -0.01 -0.04 7.19 7.20 3m5pA1 GLY 500 H 0.10 0.15 -0.25 -0.55 8.43 7.90 3m5pA1 GLY 500 HA2 0.09 0.09 0.33 -0.51 4.01 4.02 3m5pA1 GLY 500 HA3 0.05 0.15 0.30 -0.51 4.01 4.00 3m5pA1 VAL 501 H 0.03 0.27 -0.36 -0.55 8.24 7.63 3m5pA1 VAL 501 HA 0.01 0.14 0.59 -0.75 4.13 4.11 3m5pA1 VAL 501 HB -0.01 -0.07 0.10 -0.04 2.12 2.11 3m5pA1 VAL 501 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 3m5pA1 VAL 501 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.90 3m5pA1 GLU 502 H 0.11 0.49 -0.20 -0.55 8.60 8.45 3m5pA1 GLU 502 HA 0.06 0.01 0.32 -0.75 4.29 3.93 3m5pA1 GLU 502 HB2 0.15 0.18 0.17 -0.04 2.09 2.55 3m5pA1 GLU 502 HB3 0.11 -0.01 -0.01 -0.04 1.99 2.03 3m5pA1 GLU 502 HG2 0.15 -0.07 0.05 -0.04 2.34 2.44 3m5pA1 GLU 502 HG3 0.32 0.04 0.13 -0.04 2.34 2.79 3m5pA1 LEU 503 H 0.05 0.27 -0.17 -0.55 8.37 7.97 3m5pA1 LEU 503 HA 0.03 0.06 0.38 -0.75 4.35 4.07 3m5pA1 LEU 503 HB2 0.02 0.06 0.11 -0.04 1.64 1.79 3m5pA1 LEU 503 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 3m5pA1 LEU 503 HG 0.01 -0.03 -0.17 -0.04 1.64 1.40 3m5pA1 LEU 503 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 3m5pA1 LEU 503 HD23 0.00 0.03 0.00 -0.04 0.89 0.88 3m5pA1 GLY 504 H 0.02 0.22 -0.14 -0.55 8.43 7.98 3m5pA1 GLY 504 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 3m5pA1 GLY 504 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 3m5pA1 LYS 505 H 0.02 0.35 -0.30 -0.55 8.42 7.94 3m5pA1 LYS 505 HA 0.00 0.02 0.53 -0.75 4.32 4.13 3m5pA1 LYS 505 HB2 0.02 0.19 0.17 -0.04 1.87 2.21 3m5pA1 LYS 505 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 3m5pA1 LYS 505 HG2 -0.00 -0.10 0.06 -0.04 1.46 1.38 3m5pA1 LYS 505 HG3 0.01 0.17 0.08 -0.04 1.46 1.68 3m5pA1 LYS 505 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 3m5pA1 LYS 505 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3m5pA1 LYS 505 HE2 -0.01 -0.11 0.01 -0.04 2.99 2.84 3m5pA1 LYS 505 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 3m5pA1 LYS 506 H 0.02 0.48 -0.01 -0.55 8.42 8.36 3m5pA1 LYS 506 HA 0.02 0.00 0.53 -0.75 4.32 4.11 3m5pA1 LYS 506 HB2 0.02 0.00 0.20 -0.04 1.87 2.05 3m5pA1 LYS 506 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 3m5pA1 LYS 506 HG2 0.03 -0.03 0.06 -0.04 1.46 1.47 3m5pA1 LYS 506 HG3 0.03 0.15 0.11 -0.04 1.46 1.71 3m5pA1 LYS 506 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 3m5pA1 LYS 506 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 3m5pA1 LYS 506 HE2 0.04 0.04 -0.28 -0.04 2.99 2.74 3m5pA1 LYS 506 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 3m5pA1 LEU 507 H 0.01 0.69 -0.00 -0.55 8.37 8.52 3m5pA1 LEU 507 HA 0.00 0.06 0.46 -0.75 4.35 4.12 3m5pA1 LEU 507 HB2 -0.00 0.04 0.10 -0.04 1.64 1.73 3m5pA1 LEU 507 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.64 3m5pA1 LEU 507 HG 0.00 0.14 0.04 -0.04 1.64 1.78 3m5pA1 LEU 507 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3m5pA1 LEU 507 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.82 3m5pA1 GLY 508 H 0.00 0.44 -0.33 -0.55 8.43 8.00 3m5pA1 GLY 508 HA2 0.00 0.03 0.42 -0.51 4.01 3.95 3m5pA1 GLY 508 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 3m5pA1 LYS 509 H 0.01 0.37 -0.16 -0.55 8.42 8.08 3m5pA1 LYS 509 HA 0.01 0.03 0.45 -0.75 4.32 4.05 3m5pA1 LYS 509 HB2 0.01 0.11 0.20 -0.04 1.87 2.15 3m5pA1 LYS 509 HB3 0.01 -0.01 0.06 -0.04 1.79 1.82 3m5pA1 LYS 509 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 3m5pA1 LYS 509 HG3 0.01 0.16 0.14 -0.04 1.46 1.72 3m5pA1 LYS 509 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 3m5pA1 LYS 509 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 3m5pA1 LYS 509 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 3m5pA1 LYS 509 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3m5pA1 ASN 510 H 0.01 0.37 -0.17 -0.55 8.53 8.19 3m5pA1 ASN 510 HA 0.01 0.01 0.34 -0.75 4.76 4.37 3m5pA1 ASN 510 HB2 0.00 0.11 0.11 -0.04 2.88 3.07 3m5pA1 ASN 510 HB3 0.01 -0.02 -0.02 -0.04 2.79 2.71 3m5pA1 ASN 510 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.90 3m5pA1 ASN 510 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.68 3m5pA1 ILE 511 H 0.01 0.56 -0.13 -0.55 8.25 8.13 3m5pA1 ILE 511 HA 0.01 0.01 0.49 -0.75 4.18 3.94 3m5pA1 ILE 511 HB 0.00 0.05 0.16 -0.04 1.89 2.05 3m5pA1 ILE 511 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.41 3m5pA1 ILE 511 HG13 -0.01 0.04 0.04 -0.04 1.21 1.24 3m5pA1 ILE 511 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 3m5pA1 ILE 511 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 3m5pA1 LEU 512 H 0.01 0.46 -0.18 -0.55 8.37 8.12 3m5pA1 LEU 512 HA 0.02 0.03 0.38 -0.75 4.35 4.02 3m5pA1 LEU 512 HB2 0.01 0.09 0.20 -0.04 1.64 1.90 3m5pA1 LEU 512 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.58 3m5pA1 LEU 512 HG 0.01 0.02 0.05 -0.04 1.64 1.68 3m5pA1 LEU 512 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.84 3m5pA1 LEU 512 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3m5pA1 LYS 513 H 0.02 0.40 -0.16 -0.55 8.42 8.13 3m5pA1 LYS 513 HA 0.02 0.03 0.46 -0.75 4.32 4.07 3m5pA1 LYS 513 HB2 0.03 0.10 0.16 -0.04 1.87 2.11 3m5pA1 LYS 513 HB3 0.03 -0.11 -0.02 -0.04 1.79 1.64 3m5pA1 LYS 513 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 3m5pA1 LYS 513 HG3 0.02 0.08 0.06 -0.04 1.46 1.58 3m5pA1 LYS 513 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3m5pA1 LYS 513 HD3 0.02 -0.06 0.00 -0.04 1.68 1.60 3m5pA1 LYS 513 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3m5pA1 LYS 513 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 3m5pA1 ALA 514 H 0.05 0.41 -0.29 -0.55 8.40 8.02 3m5pA1 ALA 514 HA 0.15 -0.03 0.22 -0.75 4.34 3.93 3m5pA1 ALA 514 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.43 3m5pA1 ASN 516 HA 0.01 -0.10 0.32 -0.75 4.76 4.23 3m5pA1 ASN 516 HB2 0.01 0.06 0.10 -0.04 2.88 3.02 3m5pA1 ASN 516 HB3 0.00 -0.10 0.09 -0.04 2.79 2.74 3m5pA1 ASN 516 HD21 0.01 -0.12 0.02 -0.04 7.03 6.90 3m5pA1 ASN 516 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 3m5pA1 ASP 517 H 0.01 0.46 -1.30 -0.55 8.40 7.03 3m5pA1 ASP 517 HA -0.05 0.01 0.73 -0.75 4.63 4.56 3m5pA1 ASP 517 HB2 -0.01 0.13 -0.29 -0.04 2.71 2.50 3m5pA1 ASP 517 HB3 0.00 0.04 0.05 -0.04 2.70 2.74 3m5pA1 ASP 518 H -0.17 0.20 0.14 -0.55 8.40 8.01 3m5pA1 ASP 518 HA -0.69 0.14 0.57 -0.75 4.63 3.90 3m5pA1 ASP 518 HB2 -1.17 0.00 0.15 -0.04 2.71 1.66 3m5pA1 ASP 518 HB3 -0.58 0.09 0.13 -0.04 2.70 2.29 3m5pA1 SER 519 H -0.11 0.06 -0.38 -0.55 8.46 7.48 3m5pA1 SER 519 HA -0.06 0.20 0.79 -0.75 4.49 4.67 3m5pA1 SER 519 HB2 -0.03 0.02 0.12 -0.04 3.95 4.02 3m5pA1 SER 519 HB3 -0.06 -0.01 0.03 -0.04 3.93 3.85 3m5pA1 SER 520 H -0.00 0.43 -0.22 -0.55 8.46 8.12 3m5pA1 SER 520 HA 0.02 0.12 0.52 -0.75 4.49 4.39 3m5pA1 SER 520 HB2 0.04 -0.17 0.08 -0.04 3.95 3.85 3m5pA1 SER 520 HB3 0.02 0.12 0.07 -0.04 3.93 4.11 3m5pA1 ASP 521 H 0.03 0.18 0.15 -0.55 8.40 8.21 3m5pA1 ASP 521 HA 0.04 0.13 0.48 -0.75 4.63 4.52 3m5pA1 ASP 521 HB2 0.02 -0.05 0.09 -0.04 2.71 2.74 3m5pA1 ASP 521 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 3m5pA1 GLU 522 H 0.04 0.09 -0.14 -0.55 8.60 8.04 3m5pA1 GLU 522 HA 0.02 0.05 0.37 -0.75 4.29 3.97 3m5pA1 GLU 522 HB2 0.06 -0.00 -0.05 -0.04 2.09 2.05 3m5pA1 GLU 522 HB3 0.04 0.17 -0.06 -0.04 1.99 2.09 3m5pA1 GLU 522 HG2 0.02 0.06 0.07 -0.04 2.34 2.46 3m5pA1 GLU 522 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 3m5pA1 TYR 523 H 0.16 0.12 -0.34 -0.55 8.29 7.68 3m5pA1 TYR 523 HA -0.00 0.04 0.45 -0.75 4.56 4.29 3m5pA1 TYR 523 HB2 -0.00 0.09 0.13 -0.04 3.06 3.25 3m5pA1 TYR 523 HB3 -0.00 0.12 0.06 -0.04 2.98 3.12 3m5pA1 TYR 523 HD2 -0.00 0.08 -0.10 -0.04 7.15 7.09 3m5pA1 TYR 523 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 3m5pA1 GLN 524 H 0.15 0.43 -0.14 -0.55 8.47 8.37 3m5pA1 GLN 524 HA 0.09 0.00 0.41 -0.75 4.36 4.11 3m5pA1 GLN 524 HB2 0.04 0.00 -0.00 -0.04 2.15 2.15 3m5pA1 GLN 524 HB3 0.05 0.00 0.07 -0.04 2.02 2.10 3m5pA1 GLN 524 HG2 0.08 0.17 -0.03 -0.04 2.40 2.57 3m5pA1 GLN 524 HG3 0.05 -0.07 -0.04 -0.04 2.39 2.29 3m5pA1 GLN 524 HE21 0.04 0.46 0.10 -0.04 6.97 7.53 3m5pA1 GLN 524 HE22 0.08 0.23 -0.42 -0.04 7.69 7.53 3m5pA1 ASN 525 H 0.01 0.41 -0.37 -0.55 8.53 8.04 3m5pA1 ASN 525 HA -0.01 0.11 0.61 -0.75 4.76 4.72 3m5pA1 ASN 525 HB2 -0.00 0.06 0.04 -0.04 2.88 2.94 3m5pA1 ASN 525 HB3 -0.01 -0.10 0.06 -0.04 2.79 2.70 3m5pA1 ASN 525 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.88 3m5pA1 ASN 525 HD22 0.01 -0.06 -0.09 -0.04 7.74 7.55 3m5pA1 LEU 526 H -0.09 0.32 -0.30 -0.55 8.37 7.75 3m5pA1 LEU 526 HA -0.06 -0.08 0.50 -0.75 4.35 3.94 3m5pA1 LEU 526 HB2 -0.24 0.11 0.06 -0.04 1.64 1.53 3m5pA1 LEU 526 HB3 -0.13 -0.09 0.07 -0.04 1.64 1.45 3m5pA1 LEU 526 HG -0.14 0.25 0.17 -0.04 1.64 1.88 3m5pA1 LEU 526 HD13 -0.29 -0.02 -0.04 -0.04 0.93 0.54 3m5pA1 LEU 526 HD23 -0.05 -0.05 -0.03 -0.04 0.89 0.71 3m5pA1 ASP 527 H -0.05 0.03 0.20 -0.55 8.40 8.03 3m5pA1 ASP 527 HA -0.04 0.20 0.70 -0.75 4.63 4.73 3m5pA1 ASP 527 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.76 3m5pA1 ASP 527 HB3 -0.03 0.11 0.18 -0.04 2.70 2.92 3m5pA1 ASP 528 H -0.04 0.18 0.15 -0.55 8.40 8.15 3m5pA1 ASP 528 HA -0.07 0.17 0.14 -0.75 4.63 4.12 3m5pA1 ASP 528 HB2 -0.03 0.07 0.12 -0.04 2.71 2.83 3m5pA1 ASP 528 HB3 -0.03 0.00 0.04 -0.04 2.70 2.68 3m5pA1 SER 529 H -0.03 0.06 -0.20 -0.55 8.46 7.74 3m5pA1 SER 529 HA -0.02 0.14 0.46 -0.75 4.49 4.32 3m5pA1 SER 529 HB2 -0.02 0.06 0.08 -0.04 3.95 4.02 3m5pA1 SER 529 HB3 -0.03 -0.06 0.10 -0.04 3.93 3.91 3m5pA1 THR 530 H -0.04 0.08 -0.14 -0.55 8.28 7.62 3m5pA1 THR 530 HA -0.03 0.04 0.36 -0.75 4.39 4.00 3m5pA1 THR 530 HB -0.07 0.12 0.11 -0.04 4.32 4.44 3m5pA1 THR 530 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 3m5pA1 ARG 531 H -0.10 0.43 -0.23 -0.55 8.46 8.00 3m5pA1 ARG 531 HA -0.21 0.05 0.39 -0.75 4.34 3.82 3m5pA1 ARG 531 HB2 -0.27 0.11 0.01 -0.04 1.90 1.70 3m5pA1 ARG 531 HB3 -0.12 0.01 0.06 -0.04 1.80 1.71 3m5pA1 ARG 531 HG2 -0.07 -0.04 -0.22 -0.04 1.67 1.30 3m5pA1 ARG 531 HG3 -0.60 -0.01 0.03 -0.04 1.67 1.05 3m5pA1 ARG 531 HD2 -0.06 -0.04 -0.05 -0.04 3.22 3.03 3m5pA1 ARG 531 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 3m5pA1 GLN 532 H -0.04 0.55 -0.17 -0.55 8.47 8.26 3m5pA1 GLN 532 HA 0.00 0.04 0.45 -0.75 4.36 4.09 3m5pA1 GLN 532 HB2 -0.01 0.06 0.15 -0.04 2.15 2.30 3m5pA1 GLN 532 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.01 3m5pA1 GLN 532 HG2 -0.02 0.18 0.10 -0.04 2.40 2.62 3m5pA1 GLN 532 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 3m5pA1 GLN 532 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 3m5pA1 GLN 532 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 3m5pA1 LEU 533 H -0.02 0.51 -0.18 -0.55 8.37 8.13 3m5pA1 LEU 533 HA -0.00 0.02 0.52 -0.75 4.35 4.14 3m5pA1 LEU 533 HB2 -0.02 0.11 0.18 -0.04 1.64 1.87 3m5pA1 LEU 533 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 3m5pA1 LEU 533 HG -0.01 0.06 0.03 -0.04 1.64 1.68 3m5pA1 LEU 533 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 3m5pA1 LEU 533 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 3m5pA1 ILE 534 H -0.01 0.56 -0.08 -0.55 8.25 8.18 3m5pA1 ILE 534 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 3m5pA1 ILE 534 HB 0.03 0.18 0.20 -0.04 1.89 2.25 3m5pA1 ILE 534 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 3m5pA1 ILE 534 HG13 -0.00 0.03 0.07 -0.04 1.21 1.26 3m5pA1 ILE 534 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.88 3m5pA1 ILE 534 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.81 3m5pA1 ALA 535 H 0.04 0.46 -0.14 -0.55 8.40 8.21 3m5pA1 ALA 535 HA 0.06 0.03 0.39 -0.75 4.34 4.07 3m5pA1 ALA 535 HB3 0.05 0.02 0.09 -0.04 1.41 1.54 3m5pA1 LYS 536 H 0.02 0.51 -0.20 -0.55 8.42 8.19 3m5pA1 LYS 536 HA 0.01 0.01 0.42 -0.75 4.32 4.00 3m5pA1 LYS 536 HB2 0.01 0.10 0.16 -0.04 1.87 2.09 3m5pA1 LYS 536 HB3 0.01 -0.07 0.05 -0.04 1.79 1.73 3m5pA1 LYS 536 HG2 0.01 0.25 0.12 -0.04 1.46 1.80 3m5pA1 LYS 536 HG3 0.00 -0.08 0.01 -0.04 1.46 1.36 3m5pA1 LYS 536 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 3m5pA1 LYS 536 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3m5pA1 LYS 536 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3m5pA1 LYS 536 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3m5pA1 VAL 537 H 0.01 0.43 -0.21 -0.55 8.24 7.92 3m5pA1 VAL 537 HA 0.01 0.02 0.60 -0.75 4.13 4.01 3m5pA1 VAL 537 HB 0.02 0.13 0.15 -0.04 2.12 2.38 3m5pA1 VAL 537 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 3m5pA1 VAL 537 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 3m5pA1 LYS 538 H 0.02 0.44 -0.13 -0.55 8.42 8.19 3m5pA1 LYS 538 HA 0.01 0.01 0.34 -0.75 4.32 3.92 3m5pA1 LYS 538 HB2 0.02 0.13 0.09 -0.04 1.87 2.07 3m5pA1 LYS 538 HB3 0.01 -0.06 0.01 -0.04 1.79 1.72 3m5pA1 LYS 538 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 3m5pA1 LYS 538 HG3 0.05 -0.03 -0.07 -0.04 1.46 1.37 3m5pA1 LYS 538 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 3m5pA1 LYS 538 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3m5pA1 LYS 538 HE2 0.04 0.02 -0.12 -0.04 2.99 2.89 3m5pA1 LYS 538 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 3m5pA1 ASN 539 H 0.01 0.21 -0.44 -0.55 8.53 7.76 3m5pA1 ASN 539 HA 0.01 0.11 0.65 -0.75 4.76 4.77 3m5pA1 ASN 539 HB2 0.01 0.01 0.10 -0.04 2.88 2.95 3m5pA1 ASN 539 HB3 0.01 -0.05 -0.00 -0.04 2.79 2.70 3m5pA1 ASN 539 HD21 0.02 -0.08 -0.06 -0.04 7.03 6.87 3m5pA1 ASN 539 HD22 0.01 -0.06 -0.05 -0.04 7.74 7.60 3m5pA1 LYS 540 H 0.01 0.34 -0.06 -0.55 8.42 8.15 3m5pA1 LYS 540 HA 0.00 -0.02 0.15 -0.75 4.32 3.70 3m5pA1 LYS 540 HB2 0.00 -0.07 0.09 -0.04 1.87 1.86 3m5pA1 LYS 540 HB3 0.01 0.22 0.10 -0.04 1.79 2.07 3m5pA1 LYS 540 HG2 0.00 0.04 0.01 -0.04 1.46 1.48 3m5pA1 LYS 540 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 3m5pA1 LYS 540 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3m5pA1 LYS 540 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 3m5pA1 LYS 540 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 3m5pA1 LYS 540 HE3 0.00 0.01 0.03 -0.04 2.99 2.99