============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 16 0.900 5.451 0.759 1.957 -99.200 -91.000 TYR 17 0.840 7.183 -2.932 3.216 -99.200 -91.000 TRP 29 1.040 18.020 -6.741 1.548 -99.200 -91.000 TRP6 29 1.020 16.971 -8.798 2.071 -99.200 -91.000 TYR 40 0.840 7.089 -12.394 -8.031 -99.200 -91.000 TYR 47 0.840 -1.493 -14.743 -17.679 -99.200 -91.000 HIS 60 0.900 -13.157 0.357 -31.558 -99.200 -91.000 TRP 73 1.040 -23.981 5.760 -27.717 -99.200 -91.000 TRP6 73 1.020 -24.178 3.501 -27.035 -99.200 -91.000 TYR 74 0.840 -14.233 5.050 -24.598 -99.200 -91.000 PHE 115 1.000 -7.285 -3.188 -20.495 -99.200 -91.000 PHE 145 1.000 -15.508 6.656 -3.941 -99.200 -91.000 PHE 150 1.000 -19.974 16.995 -10.778 -99.200 -91.000 TRP 161 1.040 -36.746 12.587 -18.305 -99.200 -91.000 TRP6 161 1.020 -39.096 12.865 -18.265 -99.200 -91.000 PHE 185 1.000 -33.356 -5.093 -22.477 -99.200 -91.000 PHE 201 1.000 -30.113 12.869 -9.937 -99.200 -91.000 HIS 207 0.900 -33.160 -5.343 -8.553 -99.200 -91.000 PHE 211 1.000 -21.380 -8.453 -2.197 -99.200 -91.000 TYR 216 0.840 -17.888 -5.562 -9.990 -99.200 -91.000 PHE 220 1.000 -10.518 -0.479 -12.374 -99.200 -91.000 HIS 228 0.900 -23.874 -4.414 -4.597 -99.200 -91.000 HIS 237 0.900 -41.501 -8.361 -18.792 -99.200 -91.000 TYR 265 0.840 -34.588 -13.075 -10.214 -99.200 -91.000 PHE 285 1.000 -39.768 9.107 2.973 -99.200 -91.000 HIS 287 0.900 -31.939 11.793 4.352 -99.200 -91.000 HIS 303 0.900 -48.544 6.870 3.391 -99.200 -91.000 TRP 319 1.040 -28.039 0.571 14.345 -99.200 -91.000 TRP6 319 1.020 -25.742 0.013 14.166 -99.200 -91.000 HIS 320 0.900 -31.454 4.593 5.426 -99.200 -91.000 HIS 322 0.900 -26.506 4.800 14.041 -99.200 -91.000 PHE 324 1.000 -23.112 8.783 4.055 -99.200 -91.000 HIS 325 0.900 -21.973 9.168 9.037 -99.200 -91.000 TRP 327 1.040 -20.944 2.831 0.831 -99.200 -91.000 TRP6 327 1.020 -20.231 4.967 0.078 -99.200 -91.000 TYR 337 0.840 -5.367 -3.022 1.457 -99.200 -91.000 TYR 345 0.840 -9.644 -7.747 -11.703 -99.200 -91.000 TYR 353 0.840 -7.072 -11.677 -8.723 -99.200 -91.000 HIS 360 0.900 -3.917 0.727 -19.978 -99.200 -91.000 PHE 361 1.000 -6.367 1.993 -12.101 -99.200 -91.000 HIS 368 0.900 -1.953 9.900 -18.054 -99.200 -91.000 HIS 384 0.900 -0.951 6.732 1.920 -99.200 -91.000 HIS 385 0.900 -5.140 9.963 8.788 -99.200 -91.000 TYR 395 0.840 -12.121 -2.360 5.291 -99.200 -91.000 TYR 409 0.840 -30.913 -1.053 6.421 -99.200 -91.000 PHE 416 1.000 -43.401 -2.409 8.230 -99.200 -91.000 TYR 426 0.840 -29.987 16.420 -4.345 -99.200 -91.000 PHE 441 1.000 -15.668 17.352 -8.967 -99.200 -91.000 PHE 455 1.000 -31.118 -0.060 1.915 -99.200 -91.000 HIS 460 0.900 -30.509 -5.869 3.576 -99.200 -91.000 HIS 483 0.900 -28.676 -9.647 2.202 -99.200 -91.000 PHE 484 1.000 -28.608 -14.131 -2.354 -99.200 -91.000 PHE 496 1.000 -45.238 3.510 -7.782 -99.200 -91.000 PHE 503 1.000 -42.000 8.778 -14.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1iA1 ALA 2 HA 0.03 -0.10 0.20 -0.75 4.34 3.71 3a1iA1 ALA 2 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 3a1iA1 THR 3 H 0.03 0.03 0.04 -0.55 8.28 7.83 3a1iA1 THR 3 HA 0.02 0.06 0.47 -0.75 4.39 4.19 3a1iA1 THR 3 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 3a1iA1 THR 3 HG23 -0.00 0.06 -0.07 -0.04 1.22 1.16 3a1iA1 ILE 4 H -0.00 0.09 0.15 -0.55 8.25 7.93 3a1iA1 ILE 4 HA -0.01 0.03 0.39 -0.75 4.18 3.83 3a1iA1 ILE 4 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 3a1iA1 ILE 4 HG12 -0.00 0.01 0.05 -0.04 1.49 1.51 3a1iA1 ILE 4 HG13 0.00 0.03 0.11 -0.04 1.21 1.31 3a1iA1 ILE 4 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.72 3a1iA1 ILE 4 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 3a1iA1 ARG 5 H -0.02 0.07 0.17 -0.55 8.46 8.13 3a1iA1 ARG 5 HA -0.06 0.17 0.69 -0.75 4.34 4.38 3a1iA1 ARG 5 HB2 -0.01 -0.06 0.10 -0.04 1.90 1.88 3a1iA1 ARG 5 HB3 -0.02 0.09 0.01 -0.04 1.80 1.84 3a1iA1 ARG 5 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 3a1iA1 ARG 5 HG3 -0.04 -0.01 -0.00 -0.04 1.67 1.58 3a1iA1 ARG 5 HD2 -0.04 0.12 -0.30 -0.04 3.22 2.96 3a1iA1 ARG 5 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 3a1iA1 PRO 6 HA -0.03 0.11 0.68 -0.51 4.44 4.69 3a1iA1 PRO 6 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.14 3a1iA1 PRO 6 HB3 -0.05 0.08 0.01 -0.04 2.02 2.02 3a1iA1 PRO 6 HG2 -0.03 -0.02 -0.01 -0.04 2.03 1.92 3a1iA1 PRO 6 HG3 -0.06 0.05 -0.01 -0.04 2.03 1.97 3a1iA1 PRO 6 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 3a1iA1 PRO 6 HD3 -0.08 0.22 0.11 -0.04 3.65 3.86 3a1iA1 ASP 7 H -0.01 0.07 0.17 -0.55 8.40 8.09 3a1iA1 ASP 7 HA 0.00 0.28 0.76 -0.75 4.63 4.91 3a1iA1 ASP 7 HB2 0.00 -0.04 0.19 -0.04 2.71 2.81 3a1iA1 ASP 7 HB3 -0.00 0.16 0.08 -0.04 2.70 2.90 3a1iA1 ASP 8 H 0.01 0.23 0.17 -0.55 8.40 8.26 3a1iA1 ASP 8 HA 0.03 0.11 0.37 -0.75 4.63 4.38 3a1iA1 ASP 8 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 3a1iA1 ASP 8 HB3 0.03 0.04 0.05 -0.04 2.70 2.78 3a1iA1 LYS 9 H 0.00 0.08 -0.22 -0.55 8.42 7.74 3a1iA1 LYS 9 HA 0.01 0.12 0.44 -0.75 4.32 4.14 3a1iA1 LYS 9 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 3a1iA1 LYS 9 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 3a1iA1 LYS 9 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.39 3a1iA1 LYS 9 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 3a1iA1 LYS 9 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 3a1iA1 LYS 9 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 3a1iA1 LYS 9 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3a1iA1 LYS 9 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 3a1iA1 ALA 10 H -0.01 0.08 -0.19 -0.55 8.40 7.74 3a1iA1 ALA 10 HA -0.02 0.10 0.44 -0.75 4.34 4.10 3a1iA1 ALA 10 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 3a1iA1 ILE 11 H -0.01 0.52 -0.15 -0.55 8.25 8.07 3a1iA1 ILE 11 HA -0.04 0.06 0.36 -0.75 4.18 3.81 3a1iA1 ILE 11 HB 0.02 0.07 0.09 -0.04 1.89 2.03 3a1iA1 ILE 11 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.33 3a1iA1 ILE 11 HG13 -0.00 0.12 -0.20 -0.04 1.21 1.08 3a1iA1 ILE 11 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 3a1iA1 ILE 11 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.72 3a1iA1 ASP 12 H 0.01 0.48 -0.26 -0.55 8.40 8.08 3a1iA1 ASP 12 HA 0.02 0.00 0.46 -0.75 4.63 4.36 3a1iA1 ASP 12 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 3a1iA1 ASP 12 HB3 0.01 0.12 0.18 -0.04 2.70 2.97 3a1iA1 ALA 13 H -0.00 0.51 -0.09 -0.55 8.40 8.27 3a1iA1 ALA 13 HA 0.01 0.02 0.45 -0.75 4.34 4.06 3a1iA1 ALA 13 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 3a1iA1 ALA 14 H -0.00 0.57 -0.23 -0.55 8.40 8.20 3a1iA1 ALA 14 HA 0.03 0.04 0.40 -0.75 4.34 4.05 3a1iA1 ALA 14 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 3a1iA1 ALA 15 H 0.02 0.52 -0.11 -0.55 8.40 8.27 3a1iA1 ALA 15 HA 0.08 -0.03 0.40 -0.75 4.34 4.03 3a1iA1 ALA 15 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3a1iA1 ARG 16 H 0.04 0.59 -0.13 -0.55 8.46 8.41 3a1iA1 ARG 16 HA 0.02 0.04 0.42 -0.75 4.34 4.07 3a1iA1 ARG 16 HB2 0.02 0.10 0.16 -0.04 1.90 2.14 3a1iA1 ARG 16 HB3 0.01 -0.06 0.04 -0.04 1.80 1.76 3a1iA1 ARG 16 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 3a1iA1 ARG 16 HG3 0.02 0.22 0.10 -0.04 1.67 1.97 3a1iA1 ARG 16 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 3a1iA1 ARG 16 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 3a1iA1 HIS 17 H 0.08 0.44 -0.33 -0.55 8.41 8.05 3a1iA1 HIS 17 HA -0.13 -0.02 0.39 -0.75 4.63 4.13 3a1iA1 HIS 17 HB2 -0.16 -0.03 0.14 -0.04 3.26 3.17 3a1iA1 HIS 17 HB3 -0.29 0.27 0.22 -0.04 3.20 3.36 3a1iA1 HIS 17 HD2 -0.14 -0.03 0.06 -0.04 6.97 6.81 3a1iA1 HIS 17 HE1 -0.33 -0.02 -0.04 -0.04 7.75 7.32 3a1iA1 TYR 18 H 0.08 0.33 -0.28 -0.55 8.29 7.88 3a1iA1 TYR 18 HA -0.21 0.17 0.79 -0.75 4.56 4.56 3a1iA1 TYR 18 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.06 3a1iA1 TYR 18 HB3 -0.05 -0.05 0.14 -0.04 2.98 2.99 3a1iA1 TYR 18 HD2 -0.01 0.11 0.02 -0.04 7.15 7.23 3a1iA1 TYR 18 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.81 3a1iA1 GLY 19 H -0.01 0.40 -0.34 -0.55 8.43 7.94 3a1iA1 GLY 19 HA2 0.00 0.02 0.30 -0.51 4.01 3.81 3a1iA1 GLY 19 HA3 0.00 0.05 0.54 -0.51 4.01 4.10 3a1iA1 ILE 20 H 0.08 0.43 -0.11 -0.55 8.25 8.10 3a1iA1 ILE 20 HA 0.05 0.07 0.59 -0.75 4.18 4.14 3a1iA1 ILE 20 HB 0.04 -0.05 0.08 -0.04 1.89 1.92 3a1iA1 ILE 20 HG12 0.03 0.02 -0.10 -0.04 1.49 1.41 3a1iA1 ILE 20 HG13 0.10 0.03 -0.16 -0.04 1.21 1.14 3a1iA1 ILE 20 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.77 3a1iA1 ILE 20 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.71 3a1iA1 THR 21 H 0.05 0.18 0.12 -0.55 8.28 8.09 3a1iA1 THR 21 HA 0.05 0.18 0.89 -0.75 4.39 4.75 3a1iA1 THR 21 HB 0.04 0.00 -0.05 -0.04 4.32 4.26 3a1iA1 THR 21 HG23 0.03 0.04 -0.13 -0.04 1.22 1.11 3a1iA1 LEU 22 H 0.07 0.22 0.09 -0.55 8.37 8.21 3a1iA1 LEU 22 HA 0.14 0.06 0.71 -0.75 4.35 4.50 3a1iA1 LEU 22 HB2 0.10 0.06 0.09 -0.04 1.64 1.85 3a1iA1 LEU 22 HB3 0.19 -0.14 -0.05 -0.04 1.64 1.60 3a1iA1 LEU 22 HG 0.09 0.06 -0.08 -0.04 1.64 1.67 3a1iA1 LEU 22 HD13 0.11 0.02 -0.11 -0.04 0.93 0.91 3a1iA1 LEU 22 HD23 0.28 0.00 -0.16 -0.04 0.89 0.97 3a1iA1 ASP 23 H 0.07 0.05 0.16 -0.55 8.40 8.13 3a1iA1 ASP 23 HA 0.03 0.27 0.59 -0.75 4.63 4.77 3a1iA1 ASP 23 HB2 0.01 -0.24 0.29 -0.04 2.71 2.73 3a1iA1 ASP 23 HB3 0.02 0.17 0.13 -0.04 2.70 2.97 3a1iA1 LYS 24 H 0.01 0.16 0.19 -0.55 8.42 8.23 3a1iA1 LYS 24 HA 0.02 0.23 0.63 -0.75 4.32 4.45 3a1iA1 LYS 24 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 3a1iA1 LYS 24 HB3 0.01 0.09 0.09 -0.04 1.79 1.93 3a1iA1 LYS 24 HG2 0.00 -0.07 0.16 -0.04 1.46 1.51 3a1iA1 LYS 24 HG3 0.00 0.08 0.05 -0.04 1.46 1.56 3a1iA1 LYS 24 HD2 0.01 0.09 -0.01 -0.04 1.69 1.74 3a1iA1 LYS 24 HD3 0.02 -0.16 -0.15 -0.04 1.68 1.34 3a1iA1 LYS 24 HE2 0.01 0.05 0.03 -0.04 2.99 3.03 3a1iA1 LYS 24 HE3 0.01 0.08 0.01 -0.04 2.99 3.05 3a1iA1 THR 25 H -0.01 0.05 0.06 -0.55 8.28 7.83 3a1iA1 THR 25 HA -0.03 0.22 0.56 -0.75 4.39 4.39 3a1iA1 THR 25 HB -0.03 0.08 0.07 -0.04 4.32 4.40 3a1iA1 THR 25 HG23 -0.03 -0.01 0.08 -0.04 1.22 1.22 3a1iA1 ALA 26 H -0.01 -0.01 -0.27 -0.55 8.40 7.57 3a1iA1 ALA 26 HA -0.25 0.12 0.45 -0.75 4.34 3.90 3a1iA1 ALA 26 HB3 0.11 0.04 0.06 -0.04 1.41 1.59 3a1iA1 ARG 27 H 0.06 0.29 -0.36 -0.55 8.46 7.91 3a1iA1 ARG 27 HA 0.16 0.03 0.30 -0.75 4.34 4.09 3a1iA1 ARG 27 HB2 0.04 0.11 0.02 -0.04 1.90 2.04 3a1iA1 ARG 27 HB3 0.06 -0.03 0.05 -0.04 1.80 1.84 3a1iA1 ARG 27 HG2 0.08 -0.06 0.01 -0.04 1.67 1.66 3a1iA1 ARG 27 HG3 0.08 0.07 -0.02 -0.04 1.67 1.76 3a1iA1 ARG 27 HD2 0.04 -0.02 0.00 -0.04 3.22 3.20 3a1iA1 ARG 27 HD3 0.04 -0.07 0.00 -0.04 3.22 3.15 3a1iA1 LEU 28 H -0.00 0.02 -1.03 -0.55 8.37 6.81 3a1iA1 LEU 28 HA 0.02 0.13 0.68 -0.75 4.35 4.43 3a1iA1 LEU 28 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 3a1iA1 LEU 28 HB3 -0.03 0.06 0.04 -0.04 1.64 1.67 3a1iA1 LEU 28 HG -0.01 -0.01 0.05 -0.04 1.64 1.62 3a1iA1 LEU 28 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 3a1iA1 LEU 28 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 3a1iA1 GLU 29 H -0.10 0.26 -0.00 -0.55 8.60 8.21 3a1iA1 GLU 29 HA -0.07 0.16 0.82 -0.75 4.29 4.44 3a1iA1 GLU 29 HB2 -0.42 -0.02 0.14 -0.04 2.09 1.74 3a1iA1 GLU 29 HB3 -0.24 -0.04 0.04 -0.04 1.99 1.71 3a1iA1 GLU 29 HG2 -0.11 -0.01 -0.05 -0.04 2.34 2.13 3a1iA1 GLU 29 HG3 -0.15 0.45 0.14 -0.04 2.34 2.75 3a1iA1 TRP 30 H -0.07 0.51 0.12 -0.55 7.97 7.98 3a1iA1 TRP 30 HA -0.01 -0.03 0.35 -0.75 4.62 4.18 3a1iA1 TRP 30 HB2 -0.00 0.12 0.06 -0.04 3.23 3.36 3a1iA1 TRP 30 HB3 -0.01 -0.02 -0.06 -0.04 3.23 3.10 3a1iA1 TRP 30 HD1 0.00 -0.03 -0.17 -0.04 7.22 6.99 3a1iA1 TRP 30 HE1 -0.00 -0.03 -0.04 -0.04 10.20 10.09 3a1iA1 TRP 30 HE3 -0.01 -0.10 0.05 -0.04 7.59 7.49 3a1iA1 TRP 30 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 3a1iA1 TRP 30 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.05 3a1iA1 TRP 30 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.14 3a1iA1 PRO 31 HA 0.09 0.05 0.36 -0.51 4.44 4.42 3a1iA1 PRO 31 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 3a1iA1 PRO 31 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 3a1iA1 PRO 31 HG2 0.06 0.15 0.00 -0.04 2.03 2.20 3a1iA1 PRO 31 HG3 0.09 -0.03 -0.01 -0.04 2.03 2.04 3a1iA1 PRO 31 HD2 0.09 0.13 -0.78 -0.04 3.68 3.08 3a1iA1 PRO 31 HD3 0.22 0.08 -0.12 -0.04 3.65 3.79 3a1iA1 ALA 32 H 0.05 0.32 -0.13 -0.55 8.40 8.10 3a1iA1 ALA 32 HA 0.03 0.05 0.43 -0.75 4.34 4.10 3a1iA1 ALA 32 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3a1iA1 LEU 33 H 0.10 0.37 -0.17 -0.55 8.37 8.13 3a1iA1 LEU 33 HA 0.08 0.04 0.50 -0.75 4.35 4.22 3a1iA1 LEU 33 HB2 0.41 0.08 0.14 -0.04 1.64 2.23 3a1iA1 LEU 33 HB3 0.25 -0.03 0.01 -0.04 1.64 1.83 3a1iA1 LEU 33 HG -0.04 0.12 -0.04 -0.04 1.64 1.65 3a1iA1 LEU 33 HD13 -0.41 -0.02 -0.09 -0.04 0.93 0.37 3a1iA1 LEU 33 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 3a1iA1 ILE 34 H 0.19 0.86 0.08 -0.55 8.25 8.83 3a1iA1 ILE 34 HA 0.04 0.01 0.44 -0.75 4.18 3.92 3a1iA1 ILE 34 HB 0.05 0.12 0.11 -0.04 1.89 2.12 3a1iA1 ILE 34 HG12 -0.07 -0.02 0.01 -0.04 1.49 1.37 3a1iA1 ILE 34 HG13 0.18 0.08 0.03 -0.04 1.21 1.46 3a1iA1 ILE 34 HG23 -0.07 -0.01 -0.09 -0.04 0.93 0.73 3a1iA1 ILE 34 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 3a1iA1 ASP 35 H 0.05 0.58 -0.21 -0.55 8.40 8.27 3a1iA1 ASP 35 HA -0.01 0.02 0.37 -0.75 4.63 4.25 3a1iA1 ASP 35 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 3a1iA1 ASP 35 HB3 0.02 0.12 0.16 -0.04 2.70 2.96 3a1iA1 GLY 36 H 0.04 0.40 -0.28 -0.55 8.43 8.05 3a1iA1 GLY 36 HA2 0.03 0.02 0.47 -0.51 4.01 4.02 3a1iA1 GLY 36 HA3 0.04 0.04 0.35 -0.51 4.01 3.93 3a1iA1 ALA 37 H 0.05 0.55 -0.08 -0.55 8.40 8.37 3a1iA1 ALA 37 HA 0.07 0.00 0.45 -0.75 4.34 4.11 3a1iA1 ALA 37 HB3 0.05 0.03 0.14 -0.04 1.41 1.58 3a1iA1 LEU 38 H -0.02 0.66 -0.16 -0.55 8.37 8.30 3a1iA1 LEU 38 HA -0.10 -0.04 0.43 -0.75 4.35 3.90 3a1iA1 LEU 38 HB2 -0.06 0.14 0.11 -0.04 1.64 1.79 3a1iA1 LEU 38 HB3 -0.10 -0.06 0.07 -0.04 1.64 1.51 3a1iA1 LEU 38 HG -0.21 0.12 0.04 -0.04 1.64 1.55 3a1iA1 LEU 38 HD13 -0.13 0.01 -0.07 -0.04 0.93 0.70 3a1iA1 LEU 38 HD23 -0.83 -0.02 -0.01 -0.04 0.89 -0.01 3a1iA1 GLY 39 H 0.06 0.48 -0.80 -0.55 8.43 7.62 3a1iA1 GLY 39 HA2 0.05 0.01 0.44 -0.51 4.01 4.00 3a1iA1 GLY 39 HA3 0.05 0.13 0.34 -0.51 4.01 4.01 3a1iA1 SER 40 H 0.14 0.53 -0.14 -0.55 8.46 8.45 3a1iA1 SER 40 HA 0.04 0.05 0.51 -0.75 4.49 4.33 3a1iA1 SER 40 HB2 0.10 0.13 0.13 -0.04 3.95 4.27 3a1iA1 SER 40 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 3a1iA1 TYR 41 H 0.43 0.24 -0.22 -0.55 8.29 8.19 3a1iA1 TYR 41 HA -0.02 0.04 0.47 -0.75 4.56 4.29 3a1iA1 TYR 41 HB2 -0.01 0.23 0.19 -0.04 3.06 3.43 3a1iA1 TYR 41 HB3 -0.02 -0.02 0.04 -0.04 2.98 2.94 3a1iA1 TYR 41 HD2 -0.02 0.01 0.05 -0.04 7.15 7.15 3a1iA1 TYR 41 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 3a1iA1 ASP 42 H 0.13 0.48 -0.18 -0.55 8.40 8.28 3a1iA1 ASP 42 HA 0.06 -0.01 0.44 -0.75 4.63 4.37 3a1iA1 ASP 42 HB2 0.05 0.23 0.20 -0.04 2.71 3.15 3a1iA1 ASP 42 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 3a1iA1 VAL 43 H 0.04 0.39 -0.20 -0.55 8.24 7.93 3a1iA1 VAL 43 HA 0.03 0.02 0.44 -0.75 4.13 3.86 3a1iA1 VAL 43 HB 0.01 0.14 0.19 -0.04 2.12 2.42 3a1iA1 VAL 43 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3a1iA1 VAL 43 HG23 0.02 0.04 0.08 -0.04 0.95 1.05 3a1iA1 VAL 44 H -0.00 0.51 -0.15 -0.55 8.24 8.05 3a1iA1 VAL 44 HA 0.00 -0.00 0.43 -0.75 4.13 3.81 3a1iA1 VAL 44 HB -0.08 0.09 0.20 -0.04 2.12 2.29 3a1iA1 VAL 44 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.74 3a1iA1 VAL 44 HG23 -0.11 0.03 0.04 -0.04 0.95 0.88 3a1iA1 ASP 45 H 0.03 0.64 -0.17 -0.55 8.40 8.35 3a1iA1 ASP 45 HA 0.04 -0.01 0.38 -0.75 4.63 4.28 3a1iA1 ASP 45 HB2 0.05 0.14 0.23 -0.04 2.71 3.09 3a1iA1 ASP 45 HB3 0.05 -0.00 -0.05 -0.04 2.70 2.66 3a1iA1 GLN 46 H 0.05 0.52 -0.14 -0.55 8.47 8.36 3a1iA1 GLN 46 HA 0.05 0.04 0.42 -0.75 4.36 4.11 3a1iA1 GLN 46 HB2 0.03 0.07 0.13 -0.04 2.15 2.34 3a1iA1 GLN 46 HB3 0.03 0.05 0.17 -0.04 2.02 2.23 3a1iA1 GLN 46 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 3a1iA1 GLN 46 HG3 0.02 -0.02 -0.14 -0.04 2.39 2.21 3a1iA1 GLN 46 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 3a1iA1 GLN 46 HE22 0.02 -0.01 0.00 -0.04 7.69 7.67 3a1iA1 LEU 47 H 0.04 0.72 0.02 -0.55 8.37 8.60 3a1iA1 LEU 47 HA 0.02 0.01 0.40 -0.75 4.35 4.02 3a1iA1 LEU 47 HB2 0.04 0.07 0.15 -0.04 1.64 1.86 3a1iA1 LEU 47 HB3 0.02 -0.05 0.01 -0.04 1.64 1.59 3a1iA1 LEU 47 HG 0.02 0.20 0.09 -0.04 1.64 1.91 3a1iA1 LEU 47 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.82 3a1iA1 LEU 47 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 3a1iA1 TYR 48 H 0.16 0.68 -0.20 -0.55 8.29 8.37 3a1iA1 TYR 48 HA -0.01 -0.06 0.39 -0.75 4.56 4.14 3a1iA1 TYR 48 HB2 -0.02 0.02 0.11 -0.04 3.06 3.13 3a1iA1 TYR 48 HB3 -0.00 0.14 0.13 -0.04 2.98 3.21 3a1iA1 TYR 48 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 3a1iA1 TYR 48 HE2 0.01 -0.03 0.00 -0.04 6.85 6.79 3a1iA1 ALA 49 H 0.13 0.48 -0.21 -0.55 8.40 8.26 3a1iA1 ALA 49 HA 0.04 0.02 0.46 -0.75 4.34 4.11 3a1iA1 ALA 49 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 3a1iA1 ASP 50 H 0.01 0.46 -0.14 -0.55 8.40 8.17 3a1iA1 ASP 50 HA -0.02 0.11 0.68 -0.75 4.63 4.65 3a1iA1 ASP 50 HB2 -0.00 0.03 0.08 -0.04 2.71 2.77 3a1iA1 ASP 50 HB3 -0.01 -0.07 0.12 -0.04 2.70 2.70 3a1iA1 GLU 51 H -0.08 0.19 -0.22 -0.55 8.60 7.94 3a1iA1 GLU 51 HA -0.06 0.19 0.98 -0.75 4.29 4.64 3a1iA1 GLU 51 HB2 -0.03 -0.05 -0.22 -0.04 2.09 1.74 3a1iA1 GLU 51 HB3 -0.05 -0.00 -0.04 -0.04 1.99 1.86 3a1iA1 GLU 51 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 3a1iA1 GLU 51 HG3 -0.04 0.02 0.17 -0.04 2.34 2.46 3a1iA1 ALA 52 H -0.29 0.39 0.18 -0.55 8.40 8.14 3a1iA1 ALA 52 HA -0.18 0.21 0.92 -0.75 4.34 4.54 3a1iA1 ALA 52 HB3 -0.25 -0.03 0.11 -0.04 1.41 1.20 3a1iA1 THR 53 H -0.24 0.14 -0.14 -0.55 8.28 7.49 3a1iA1 THR 53 HA -0.30 0.09 0.77 -0.75 4.39 4.19 3a1iA1 THR 53 HB -0.09 0.00 0.12 -0.04 4.32 4.32 3a1iA1 THR 53 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 3a1iA1 PRO 54 HA -0.03 0.06 0.40 -0.51 4.44 4.36 3a1iA1 PRO 54 HB2 0.01 0.21 -0.04 -0.04 2.28 2.42 3a1iA1 PRO 54 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 3a1iA1 PRO 54 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 3a1iA1 PRO 54 HG3 0.07 -0.12 0.05 -0.04 2.03 1.99 3a1iA1 PRO 54 HD2 0.01 0.01 0.29 -0.04 3.68 3.96 3a1iA1 PRO 54 HD3 -0.02 0.23 0.23 -0.04 3.65 4.05 3a1iA1 PRO 55 HA -0.01 0.02 0.42 -0.51 4.44 4.36 3a1iA1 PRO 55 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 3a1iA1 PRO 55 HB3 -0.01 -0.03 0.16 -0.04 2.02 2.10 3a1iA1 PRO 55 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 3a1iA1 PRO 55 HG3 -0.02 0.06 0.11 -0.04 2.03 2.13 3a1iA1 PRO 55 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 3a1iA1 PRO 55 HD3 -0.02 0.12 0.21 -0.04 3.65 3.92 3a1iA1 THR 56 H -0.00 0.03 0.17 -0.55 8.28 7.93 3a1iA1 THR 56 HA -0.00 0.16 0.64 -0.75 4.39 4.43 3a1iA1 THR 56 HB 0.00 0.00 0.11 -0.04 4.32 4.39 3a1iA1 THR 56 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 3a1iA1 THR 57 H -0.01 0.21 0.19 -0.55 8.28 8.12 3a1iA1 THR 57 HA -0.00 0.17 0.83 -0.75 4.39 4.63 3a1iA1 THR 57 HB -0.02 -0.04 -0.13 -0.04 4.32 4.09 3a1iA1 THR 57 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.87 3a1iA1 SER 58 H -0.00 0.20 -0.00 -0.55 8.46 8.11 3a1iA1 SER 58 HA 0.00 0.22 0.93 -0.75 4.49 4.88 3a1iA1 SER 58 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 3a1iA1 SER 58 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.78 3a1iA1 ARG 59 H 0.01 0.32 0.06 -0.55 8.46 8.30 3a1iA1 ARG 59 HA 0.00 0.13 0.87 -0.75 4.34 4.59 3a1iA1 ARG 59 HB2 0.01 0.10 -0.06 -0.04 1.90 1.90 3a1iA1 ARG 59 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 3a1iA1 ARG 59 HG2 0.00 0.01 -0.04 -0.04 1.67 1.60 3a1iA1 ARG 59 HG3 -0.00 -0.15 -0.38 -0.04 1.67 1.10 3a1iA1 ARG 59 HD2 -0.01 0.25 -0.15 -0.04 3.22 3.27 3a1iA1 ARG 59 HD3 0.00 -0.01 -0.12 -0.04 3.22 3.05 3a1iA1 GLU 60 H -0.00 0.11 0.14 -0.55 8.60 8.31 3a1iA1 GLU 60 HA -0.01 0.19 0.88 -0.75 4.29 4.60 3a1iA1 GLU 60 HB2 -0.04 -0.02 0.07 -0.04 2.09 2.06 3a1iA1 GLU 60 HB3 -0.08 0.03 0.05 -0.04 1.99 1.95 3a1iA1 GLU 60 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.25 3a1iA1 GLU 60 HG3 -0.03 -0.02 -0.11 -0.04 2.34 2.14 3a1iA1 HIS 61 H -0.27 0.30 0.28 -0.55 8.41 8.17 3a1iA1 HIS 61 HA -0.10 0.28 0.73 -0.75 4.63 4.78 3a1iA1 HIS 61 HB2 -0.11 -0.01 0.09 -0.04 3.26 3.19 3a1iA1 HIS 61 HB3 -0.07 0.08 -0.21 -0.04 3.20 2.96 3a1iA1 HIS 61 HD2 -0.14 -0.05 -0.26 -0.04 6.97 6.47 3a1iA1 HIS 61 HE1 -0.05 0.01 0.01 -0.04 7.75 7.68 3a1iA1 ALA 62 H -0.06 0.49 0.35 -0.55 8.40 8.63 3a1iA1 ALA 62 HA -0.19 0.12 0.76 -0.75 4.34 4.27 3a1iA1 ALA 62 HB3 -0.13 0.02 -0.11 -0.04 1.41 1.14 3a1iA1 VAL 63 H -0.08 0.16 0.13 -0.55 8.24 7.90 3a1iA1 VAL 63 HA -0.09 0.22 0.81 -0.75 4.13 4.32 3a1iA1 VAL 63 HB -0.03 -0.07 0.18 -0.04 2.12 2.15 3a1iA1 VAL 63 HG13 -0.01 0.08 -0.03 -0.04 0.97 0.97 3a1iA1 VAL 63 HG23 -0.06 -0.00 0.02 -0.04 0.95 0.87 3a1iA1 PRO 64 HA -0.06 -0.03 0.37 -0.51 4.44 4.21 3a1iA1 PRO 64 HB2 0.02 0.08 -0.29 -0.04 2.28 2.05 3a1iA1 PRO 64 HB3 -0.15 0.03 -0.02 -0.04 2.02 1.84 3a1iA1 PRO 64 HG2 0.08 0.05 -0.15 -0.04 2.03 1.96 3a1iA1 PRO 64 HG3 0.06 -0.02 -0.17 -0.04 2.03 1.86 3a1iA1 PRO 64 HD2 -0.03 0.24 0.14 -0.04 3.68 3.99 3a1iA1 PRO 64 HD3 -0.15 0.09 0.14 -0.04 3.65 3.69 3a1iA1 SER 65 H -0.01 0.05 0.13 -0.55 8.46 8.09 3a1iA1 SER 65 HA 0.01 0.19 0.54 -0.75 4.49 4.48 3a1iA1 SER 65 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 3a1iA1 SER 65 HB3 -0.00 0.11 0.13 -0.04 3.93 4.12 3a1iA1 ALA 66 H 0.03 0.17 0.13 -0.55 8.40 8.18 3a1iA1 ALA 66 HA 0.05 0.18 0.25 -0.75 4.34 4.07 3a1iA1 ALA 66 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3a1iA1 SER 67 H 0.03 -0.05 -0.51 -0.55 8.46 7.38 3a1iA1 SER 67 HA 0.03 0.14 0.41 -0.75 4.49 4.31 3a1iA1 SER 67 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.88 3a1iA1 SER 67 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 3a1iA1 GLU 68 H 0.03 0.10 -0.16 -0.55 8.60 8.03 3a1iA1 GLU 68 HA 0.06 0.18 0.68 -0.75 4.29 4.46 3a1iA1 GLU 68 HB2 0.01 0.04 0.17 -0.04 2.09 2.28 3a1iA1 GLU 68 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 3a1iA1 GLU 68 HG2 0.01 -0.03 0.15 -0.04 2.34 2.43 3a1iA1 GLU 68 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 3a1iA1 ASN 69 H 0.08 0.24 -0.90 -0.55 8.53 7.41 3a1iA1 ASN 69 HA 0.26 0.06 0.61 -0.75 4.76 4.94 3a1iA1 ASN 69 HB2 0.16 0.01 -0.36 -0.04 2.88 2.65 3a1iA1 ASN 69 HB3 0.11 0.04 -0.10 -0.04 2.79 2.81 3a1iA1 ASN 69 HD21 0.18 0.17 -0.04 -0.04 7.03 7.30 3a1iA1 ASN 69 HD22 0.13 0.06 -0.06 -0.04 7.74 7.83 3a1iA1 PRO 70 HA 0.04 0.14 0.43 -0.51 4.44 4.55 3a1iA1 PRO 70 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 3a1iA1 PRO 70 HB3 0.03 0.07 0.12 -0.04 2.02 2.21 3a1iA1 PRO 70 HG2 0.04 -0.07 -0.01 -0.04 2.03 1.96 3a1iA1 PRO 70 HG3 0.05 0.09 0.01 -0.04 2.03 2.13 3a1iA1 PRO 70 HD2 0.14 0.13 -0.28 -0.04 3.68 3.62 3a1iA1 PRO 70 HD3 0.08 0.34 -0.13 -0.04 3.65 3.89 3a1iA1 LEU 71 H 0.04 0.02 -0.28 -0.55 8.37 7.61 3a1iA1 LEU 71 HA 0.02 0.27 0.84 -0.75 4.35 4.72 3a1iA1 LEU 71 HB2 -0.03 -0.16 -0.05 -0.04 1.64 1.37 3a1iA1 LEU 71 HB3 -0.00 0.22 0.12 -0.04 1.64 1.94 3a1iA1 LEU 71 HG 0.00 -0.08 -0.12 -0.04 1.64 1.39 3a1iA1 LEU 71 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.78 3a1iA1 LEU 71 HD23 0.00 0.07 -0.27 -0.04 0.89 0.65 3a1iA1 SER 72 H 0.07 0.42 -0.26 -0.55 8.46 8.14 3a1iA1 SER 72 HA 0.10 0.09 0.27 -0.75 4.49 4.19 3a1iA1 SER 72 HB2 0.05 0.28 -0.06 -0.04 3.95 4.18 3a1iA1 SER 72 HB3 0.07 -0.02 0.02 -0.04 3.93 3.96 3a1iA1 ALA 73 H -0.00 -0.04 -0.40 -0.55 8.40 7.41 3a1iA1 ALA 73 HA -0.03 0.10 0.52 -0.75 4.34 4.17 3a1iA1 ALA 73 HB3 -0.22 0.05 -0.03 -0.04 1.41 1.17 3a1iA1 TRP 74 H 0.19 0.05 -0.15 -0.55 7.97 7.51 3a1iA1 TRP 74 HA 0.07 0.13 0.75 -0.75 4.62 4.82 3a1iA1 TRP 74 HB2 0.04 -0.00 -0.04 -0.04 3.23 3.18 3a1iA1 TRP 74 HB3 0.04 0.04 -0.24 -0.04 3.23 3.02 3a1iA1 TRP 74 HD1 0.02 0.06 0.04 -0.04 7.22 7.29 3a1iA1 TRP 74 HE1 0.01 0.06 -0.03 -0.04 10.20 10.20 3a1iA1 TRP 74 HE3 0.05 0.15 -0.14 -0.04 7.59 7.61 3a1iA1 TRP 74 HZ2 0.02 0.09 -0.14 -0.04 7.44 7.37 3a1iA1 TRP 74 HZ3 0.04 -0.14 -0.51 -0.04 7.13 6.48 3a1iA1 TRP 74 HH2 0.03 -0.07 -0.32 -0.04 7.19 6.79 3a1iA1 TYR 75 H 0.50 0.55 0.33 -0.55 8.29 9.12 3a1iA1 TYR 75 HA 0.13 0.14 0.74 -0.75 4.56 4.81 3a1iA1 TYR 75 HB2 0.10 -0.14 -0.05 -0.04 3.06 2.93 3a1iA1 TYR 75 HB3 0.13 0.08 0.13 -0.04 2.98 3.28 3a1iA1 TYR 75 HD2 0.05 0.09 -0.02 -0.04 7.15 7.23 3a1iA1 TYR 75 HE2 0.01 0.04 -0.35 -0.04 6.85 6.51 3a1iA1 VAL 76 H 0.19 0.26 0.35 -0.55 8.24 8.48 3a1iA1 VAL 76 HA -0.15 0.25 0.81 -0.75 4.13 4.29 3a1iA1 VAL 76 HB -0.09 0.03 0.04 -0.04 2.12 2.07 3a1iA1 VAL 76 HG13 -0.79 -0.03 -0.28 -0.04 0.97 -0.16 3a1iA1 VAL 76 HG23 -0.09 -0.02 -0.07 -0.04 0.95 0.73 3a1iA1 THR 77 H -0.21 0.67 0.42 -0.55 8.28 8.62 3a1iA1 THR 77 HA -0.65 0.19 1.14 -0.75 4.39 4.32 3a1iA1 THR 77 HB -0.53 0.14 0.16 -0.04 4.32 4.04 3a1iA1 THR 77 HG23 -1.15 -0.01 -0.03 -0.04 1.22 -0.01 3a1iA1 THR 78 H -0.28 0.75 0.17 -0.55 8.28 8.38 3a1iA1 THR 78 HA -0.08 0.12 0.65 -0.75 4.39 4.32 3a1iA1 THR 78 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 3a1iA1 THR 78 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.90 3a1iA1 SER 79 H -0.03 0.20 -0.05 -0.55 8.46 8.02 3a1iA1 SER 79 HA -0.02 0.18 0.57 -0.75 4.49 4.46 3a1iA1 SER 79 HB2 -0.05 0.02 -0.18 -0.04 3.95 3.69 3a1iA1 SER 79 HB3 -0.03 -0.04 0.14 -0.04 3.93 3.96 3a1iA1 ILE 80 H 0.01 0.55 0.08 -0.55 8.25 8.34 3a1iA1 ILE 80 HA 0.00 0.15 0.76 -0.75 4.18 4.35 3a1iA1 ILE 80 HB 0.02 -0.11 0.20 -0.04 1.89 1.96 3a1iA1 ILE 80 HG12 0.00 0.03 -0.01 -0.04 1.49 1.47 3a1iA1 ILE 80 HG13 0.00 -0.10 -0.02 -0.04 1.21 1.05 3a1iA1 ILE 80 HG23 0.01 0.03 -0.08 -0.04 0.93 0.86 3a1iA1 ILE 80 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 3a1iA1 PRO 81 HA 0.02 0.08 0.50 -0.51 4.44 4.53 3a1iA1 PRO 81 HB2 0.01 0.13 0.02 -0.04 2.28 2.40 3a1iA1 PRO 81 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 3a1iA1 PRO 81 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 3a1iA1 PRO 81 HG3 0.00 -0.01 0.09 -0.04 2.03 2.07 3a1iA1 PRO 81 HD2 0.00 0.01 0.30 -0.04 3.68 3.95 3a1iA1 PRO 81 HD3 0.00 0.32 0.32 -0.04 3.65 4.24 3a1iA1 PRO 82 HA 0.02 0.00 0.59 -0.51 4.44 4.54 3a1iA1 PRO 82 HB2 0.02 0.13 0.13 -0.04 2.28 2.52 3a1iA1 PRO 82 HB3 0.03 0.11 -0.17 -0.04 2.02 1.94 3a1iA1 PRO 82 HG2 0.02 -0.05 -0.04 -0.04 2.03 1.91 3a1iA1 PRO 82 HG3 0.03 0.05 -0.01 -0.04 2.03 2.05 3a1iA1 PRO 82 HD2 0.02 -0.01 0.16 -0.04 3.68 3.81 3a1iA1 PRO 82 HD3 0.03 0.16 0.00 -0.04 3.65 3.80 3a1iA1 THR 83 H 0.01 0.29 0.10 -0.55 8.28 8.14 3a1iA1 THR 83 HA 0.01 0.14 0.67 -0.75 4.39 4.45 3a1iA1 THR 83 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 3a1iA1 THR 83 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 3a1iA1 SER 84 H 0.01 0.34 0.09 -0.55 8.46 8.36 3a1iA1 SER 84 HA 0.01 0.07 0.56 -0.75 4.49 4.38 3a1iA1 SER 84 HB2 0.01 0.07 -0.00 -0.04 3.95 3.98 3a1iA1 SER 84 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 3a1iA1 ASP 85 H 0.01 0.10 0.12 -0.55 8.40 8.08 3a1iA1 ASP 85 HA 0.02 0.09 0.60 -0.75 4.63 4.58 3a1iA1 ASP 85 HB2 0.01 -0.02 0.08 -0.04 2.71 2.75 3a1iA1 ASP 85 HB3 0.02 0.02 0.06 -0.04 2.70 2.75 3a1iA1 GLY 86 H 0.02 0.16 0.16 -0.55 8.43 8.23 3a1iA1 GLY 86 HA2 0.01 0.07 0.40 -0.51 4.01 3.98 3a1iA1 GLY 86 HA3 0.01 0.09 0.33 -0.51 4.01 3.94 3a1iA1 VAL 87 H 0.01 0.17 0.19 -0.55 8.24 8.06 3a1iA1 VAL 87 HA 0.03 0.06 0.39 -0.75 4.13 3.86 3a1iA1 VAL 87 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 3a1iA1 VAL 87 HG13 0.01 -0.01 0.06 -0.04 0.97 1.00 3a1iA1 VAL 87 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 3a1iA1 LEU 88 H 0.02 0.61 -0.38 -0.55 8.37 8.07 3a1iA1 LEU 88 HA 0.09 0.19 0.86 -0.75 4.35 4.74 3a1iA1 LEU 88 HB2 0.02 0.01 -0.37 -0.04 1.64 1.26 3a1iA1 LEU 88 HB3 0.08 -0.07 -0.08 -0.04 1.64 1.52 3a1iA1 LEU 88 HG -0.06 -0.03 -0.25 -0.04 1.64 1.26 3a1iA1 LEU 88 HD13 -0.13 0.00 -0.12 -0.04 0.93 0.65 3a1iA1 LEU 88 HD23 -0.25 0.04 -0.22 -0.04 0.89 0.41 3a1iA1 THR 89 H 0.05 0.35 -0.00 -0.55 8.28 8.12 3a1iA1 THR 89 HA 0.05 0.33 0.49 -0.75 4.39 4.51 3a1iA1 THR 89 HB 0.04 0.08 0.18 -0.04 4.32 4.58 3a1iA1 THR 89 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 3a1iA1 GLY 90 H 0.05 0.23 0.25 -0.55 8.43 8.42 3a1iA1 GLY 90 HA2 0.04 -0.04 0.37 -0.51 4.01 3.87 3a1iA1 GLY 90 HA3 0.04 0.09 0.64 -0.51 4.01 4.27 3a1iA1 ARG 91 H 0.11 0.54 -0.05 -0.55 8.46 8.50 3a1iA1 ARG 91 HA 0.05 0.15 0.95 -0.75 4.34 4.74 3a1iA1 ARG 91 HB2 0.42 -0.02 -0.02 -0.04 1.90 2.25 3a1iA1 ARG 91 HB3 0.17 -0.10 0.08 -0.04 1.80 1.90 3a1iA1 ARG 91 HG2 0.19 0.26 -0.29 -0.04 1.67 1.78 3a1iA1 ARG 91 HG3 0.43 -0.08 -0.05 -0.04 1.67 1.92 3a1iA1 ARG 91 HD2 0.06 0.11 -0.49 -0.04 3.22 2.86 3a1iA1 ARG 91 HD3 0.10 0.02 -0.17 -0.04 3.22 3.13 3a1iA1 ARG 92 H 0.01 0.10 0.27 -0.55 8.46 8.29 3a1iA1 ARG 92 HA 0.11 0.35 1.06 -0.75 4.34 5.11 3a1iA1 ARG 92 HB2 0.08 -0.12 0.13 -0.04 1.90 1.95 3a1iA1 ARG 92 HB3 0.11 0.06 0.13 -0.04 1.80 2.06 3a1iA1 ARG 92 HG2 0.05 -0.06 -0.23 -0.04 1.67 1.39 3a1iA1 ARG 92 HG3 0.04 0.05 0.05 -0.04 1.67 1.76 3a1iA1 ARG 92 HD2 0.05 0.01 -0.06 -0.04 3.22 3.17 3a1iA1 ARG 92 HD3 0.04 0.00 -0.03 -0.04 3.22 3.18 3a1iA1 VAL 93 H 0.15 0.56 0.39 -0.55 8.24 8.79 3a1iA1 VAL 93 HA 0.20 0.29 1.03 -0.75 4.13 4.90 3a1iA1 VAL 93 HB 0.27 0.01 -0.26 -0.04 2.12 2.10 3a1iA1 VAL 93 HG13 0.11 0.01 -0.20 -0.04 0.97 0.84 3a1iA1 VAL 93 HG23 0.14 -0.00 -0.40 -0.04 0.95 0.65 3a1iA1 ALA 94 H 0.12 0.64 0.39 -0.55 8.40 9.00 3a1iA1 ALA 94 HA 0.31 0.16 0.80 -0.75 4.34 4.86 3a1iA1 ALA 94 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.29 3a1iA1 ILE 95 H 0.20 0.87 0.39 -0.55 8.25 9.16 3a1iA1 ILE 95 HA 0.07 0.03 1.02 -0.75 4.18 4.55 3a1iA1 ILE 95 HB 0.10 0.06 0.10 -0.04 1.89 2.12 3a1iA1 ILE 95 HG12 0.10 -0.01 -0.23 -0.04 1.49 1.31 3a1iA1 ILE 95 HG13 0.06 0.02 -0.09 -0.04 1.21 1.16 3a1iA1 ILE 95 HG23 0.04 0.05 -0.15 -0.04 0.93 0.84 3a1iA1 ILE 95 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.73 3a1iA1 LYS 96 H 0.04 0.39 0.27 -0.55 8.42 8.56 3a1iA1 LYS 96 HA 0.04 0.09 0.51 -0.75 4.32 4.21 3a1iA1 LYS 96 HB2 0.02 0.36 0.35 -0.04 1.87 2.56 3a1iA1 LYS 96 HB3 0.02 -0.06 0.09 -0.04 1.79 1.79 3a1iA1 LYS 96 HG2 0.02 -0.22 -0.04 -0.04 1.46 1.17 3a1iA1 LYS 96 HG3 0.01 0.07 0.09 -0.04 1.46 1.59 3a1iA1 LYS 96 HD2 0.02 -0.11 0.15 -0.04 1.69 1.71 3a1iA1 LYS 96 HD3 0.03 0.05 -0.04 -0.04 1.68 1.68 3a1iA1 LYS 96 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 3a1iA1 LYS 96 HE3 0.01 0.06 -0.12 -0.04 2.99 2.90 3a1iA1 ASP 97 H 0.04 0.61 0.29 -0.55 8.40 8.78 3a1iA1 ASP 97 HA 0.06 0.26 0.36 -0.75 4.63 4.56 3a1iA1 ASP 97 HB2 0.03 0.19 -0.02 -0.04 2.71 2.86 3a1iA1 ASP 97 HB3 -0.05 -0.16 0.12 -0.04 2.70 2.56 3a1iA1 ASN 98 H 0.02 0.06 -0.49 -0.55 8.53 7.57 3a1iA1 ASN 98 HA 0.00 0.12 0.66 -0.75 4.76 4.79 3a1iA1 ASN 98 HB2 0.11 0.05 0.13 -0.04 2.88 3.14 3a1iA1 ASN 98 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 3a1iA1 ASN 98 HD21 0.07 -0.03 -0.14 -0.04 7.03 6.89 3a1iA1 ASN 98 HD22 0.14 0.17 -0.09 -0.04 7.74 7.93 3a1iA1 VAL 99 H 0.03 0.53 -0.23 -0.55 8.24 8.01 3a1iA1 VAL 99 HA -0.01 0.15 0.85 -0.75 4.13 4.37 3a1iA1 VAL 99 HB 0.01 0.12 0.03 -0.04 2.12 2.24 3a1iA1 VAL 99 HG13 -0.03 0.02 -0.23 -0.04 0.97 0.69 3a1iA1 VAL 99 HG23 -0.06 -0.05 -0.19 -0.04 0.95 0.60 3a1iA1 THR 100 H 0.05 0.55 0.17 -0.55 8.28 8.51 3a1iA1 THR 100 HA 0.06 0.10 0.32 -0.75 4.39 4.11 3a1iA1 THR 100 HB 0.06 0.03 -0.03 -0.04 4.32 4.34 3a1iA1 THR 100 HG23 0.19 0.06 0.03 -0.04 1.22 1.46 3a1iA1 VAL 101 H 0.00 0.33 0.03 -0.55 8.24 8.05 3a1iA1 VAL 101 HA 0.01 0.00 0.72 -0.75 4.13 4.11 3a1iA1 VAL 101 HB 0.01 0.04 0.07 -0.04 2.12 2.20 3a1iA1 VAL 101 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 3a1iA1 VAL 101 HG23 0.04 0.02 -0.20 -0.04 0.95 0.76 3a1iA1 ALA 102 H -0.00 0.04 -0.32 -0.55 8.40 7.57 3a1iA1 ALA 102 HA -0.05 0.09 -0.05 -0.75 4.34 3.58 3a1iA1 ALA 102 HB3 -0.01 -0.02 -0.36 -0.04 1.41 0.98 3a1iA1 GLY 103 H -0.08 0.53 0.13 -0.55 8.43 8.47 3a1iA1 GLY 103 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 3a1iA1 GLY 103 HA3 -0.03 -0.04 0.31 -0.51 4.01 3.74 3a1iA1 VAL 104 H -0.09 0.39 -0.28 -0.55 8.24 7.70 3a1iA1 VAL 104 HA -0.23 0.18 0.90 -0.75 4.13 4.23 3a1iA1 VAL 104 HB -0.05 0.07 -0.00 -0.04 2.12 2.10 3a1iA1 VAL 104 HG13 -0.11 0.02 -0.11 -0.04 0.97 0.72 3a1iA1 VAL 104 HG23 -0.02 0.02 -0.33 -0.04 0.95 0.58 3a1iA1 PRO 105 HA -0.11 0.26 0.47 -0.51 4.44 4.55 3a1iA1 PRO 105 HB2 -0.11 -0.06 -0.07 -0.04 2.28 2.00 3a1iA1 PRO 105 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.93 3a1iA1 PRO 105 HG2 -0.54 0.00 -0.02 -0.04 2.03 1.43 3a1iA1 PRO 105 HG3 -0.26 0.07 -0.04 -0.04 2.03 1.75 3a1iA1 PRO 105 HD2 -0.73 0.04 0.10 -0.04 3.68 3.05 3a1iA1 PRO 105 HD3 -0.75 0.25 0.17 -0.04 3.65 3.27 3a1iA1 MET 106 H 0.08 0.55 0.33 -0.55 8.47 8.88 3a1iA1 MET 106 HA 0.14 -0.04 0.53 -0.75 4.52 4.39 3a1iA1 MET 106 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 3a1iA1 MET 106 HB3 0.06 0.20 -0.21 -0.04 2.03 2.04 3a1iA1 MET 106 HG2 0.10 0.13 -0.08 -0.04 2.63 2.73 3a1iA1 MET 106 HG3 0.20 -0.08 -0.29 -0.04 2.56 2.35 3a1iA1 MET 106 HE3 0.10 -0.02 -0.32 -0.04 2.10 1.83 3a1iA1 MET 107 H -0.25 -0.05 0.19 -0.55 8.47 7.81 3a1iA1 MET 107 HA -0.03 0.28 0.50 -0.75 4.52 4.52 3a1iA1 MET 107 HB2 -0.11 0.14 0.13 -0.04 2.15 2.26 3a1iA1 MET 107 HB3 -0.14 0.01 -0.13 -0.04 2.03 1.73 3a1iA1 MET 107 HG2 -1.00 0.03 -0.02 -0.04 2.63 1.60 3a1iA1 MET 107 HG3 -0.32 -0.27 -0.18 -0.04 2.56 1.75 3a1iA1 MET 107 HE3 -0.05 -0.01 -0.27 -0.04 2.10 1.73 3a1iA1 ASN 108 H -0.15 0.13 0.10 -0.55 8.53 8.06 3a1iA1 ASN 108 HA -0.10 -0.03 0.12 -0.75 4.76 4.00 3a1iA1 ASN 108 HB2 -0.24 0.11 -0.10 -0.04 2.88 2.61 3a1iA1 ASN 108 HB3 -0.32 0.16 -0.11 -0.04 2.79 2.49 3a1iA1 ASN 108 HD21 -0.02 -0.01 -0.14 -0.04 7.03 6.83 3a1iA1 ASN 108 HD22 -0.06 -0.07 -0.08 -0.04 7.74 7.49 3a1iA1 GLY 109 H -0.17 0.00 -0.12 -0.55 8.43 7.61 3a1iA1 GLY 109 HA2 -0.08 -0.03 0.28 -0.51 4.01 3.66 3a1iA1 GLY 109 HA3 -0.04 0.51 0.31 -0.51 4.01 4.28 3a1iA1 SER 110 H -0.09 0.49 -0.62 -0.55 8.46 7.70 3a1iA1 SER 110 HA 0.01 0.16 1.07 -0.75 4.49 4.97 3a1iA1 SER 110 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 3a1iA1 SER 110 HB3 -0.04 0.19 0.07 -0.04 3.93 4.11 3a1iA1 ARG 111 H 0.02 0.25 0.15 -0.55 8.46 8.33 3a1iA1 ARG 111 HA -0.03 0.10 0.51 -0.75 4.34 4.17 3a1iA1 ARG 111 HB2 0.05 0.02 0.07 -0.04 1.90 2.00 3a1iA1 ARG 111 HB3 0.01 0.07 0.07 -0.04 1.80 1.92 3a1iA1 ARG 111 HG2 0.05 -0.05 0.07 -0.04 1.67 1.70 3a1iA1 ARG 111 HG3 0.08 0.06 0.05 -0.04 1.67 1.82 3a1iA1 ARG 111 HD2 0.05 0.03 0.02 -0.04 3.22 3.29 3a1iA1 ARG 111 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.07 3a1iA1 THR 112 H 0.02 -0.01 -0.26 -0.55 8.28 7.48 3a1iA1 THR 112 HA -0.11 0.20 0.26 -0.75 4.39 3.98 3a1iA1 THR 112 HB -0.08 0.03 -0.02 -0.04 4.32 4.22 3a1iA1 THR 112 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.06 3a1iA1 VAL 113 H 0.01 0.03 -0.60 -0.55 8.24 7.13 3a1iA1 VAL 113 HA 0.24 0.22 0.79 -0.75 4.13 4.62 3a1iA1 VAL 113 HB -0.05 0.28 0.01 -0.04 2.12 2.31 3a1iA1 VAL 113 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 3a1iA1 VAL 113 HG23 -0.10 -0.04 -0.26 -0.04 0.95 0.51 3a1iA1 GLU 114 H 0.01 0.16 0.12 -0.55 8.60 8.35 3a1iA1 GLU 114 HA 0.05 -0.08 0.39 -0.75 4.29 3.89 3a1iA1 GLU 114 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 3a1iA1 GLU 114 HB3 0.01 0.08 0.13 -0.04 1.99 2.17 3a1iA1 GLU 114 HG2 0.10 0.05 -0.17 -0.04 2.34 2.28 3a1iA1 GLU 114 HG3 0.13 -0.07 -0.02 -0.04 2.34 2.34 3a1iA1 GLY 115 H 0.14 0.07 0.17 -0.55 8.43 8.26 3a1iA1 GLY 115 HA2 0.11 -0.05 0.30 -0.51 4.01 3.86 3a1iA1 GLY 115 HA3 0.17 0.21 0.85 -0.51 4.01 4.73 3a1iA1 PHE 116 H 0.13 0.37 0.17 -0.55 8.34 8.45 3a1iA1 PHE 116 HA -0.39 0.11 0.76 -0.75 4.62 4.34 3a1iA1 PHE 116 HB2 -1.01 0.06 0.03 -0.04 3.15 2.20 3a1iA1 PHE 116 HB3 -0.17 0.10 0.13 -0.04 3.06 3.08 3a1iA1 PHE 116 HD2 -0.20 0.03 -0.10 -0.04 7.28 6.97 3a1iA1 PHE 116 HE2 0.03 -0.01 -0.17 -0.04 7.38 7.19 3a1iA1 PHE 116 HZ 0.04 -0.15 -0.11 -0.04 7.32 7.06 3a1iA1 THR 117 H -0.55 0.20 0.07 -0.55 8.28 7.45 3a1iA1 THR 117 HA -0.40 0.31 0.73 -0.75 4.39 4.28 3a1iA1 THR 117 HB -0.17 -0.01 -0.22 -0.04 4.32 3.87 3a1iA1 THR 117 HG23 -0.14 -0.00 0.07 -0.04 1.22 1.11 3a1iA1 PRO 118 HA -0.39 -0.01 0.41 -0.51 4.44 3.94 3a1iA1 PRO 118 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.19 3a1iA1 PRO 118 HB3 0.05 0.01 0.03 -0.04 2.02 2.06 3a1iA1 PRO 118 HG2 -0.12 0.05 -0.24 -0.04 2.03 1.68 3a1iA1 PRO 118 HG3 -0.05 -0.08 -0.04 -0.04 2.03 1.81 3a1iA1 PRO 118 HD2 -0.30 0.61 0.20 -0.04 3.68 4.14 3a1iA1 PRO 118 HD3 -0.48 0.08 -0.08 -0.04 3.65 3.13 3a1iA1 SER 119 H 0.03 0.04 0.17 -0.55 8.46 8.15 3a1iA1 SER 119 HA -0.03 0.18 0.86 -0.75 4.49 4.75 3a1iA1 SER 119 HB2 0.02 0.22 0.07 -0.04 3.95 4.22 3a1iA1 SER 119 HB3 0.02 0.03 0.04 -0.04 3.93 3.97 3a1iA1 ARG 120 H 0.03 -0.00 0.01 -0.55 8.46 7.95 3a1iA1 ARG 120 HA 0.02 0.30 0.95 -0.75 4.34 4.85 3a1iA1 ARG 120 HB2 0.06 -0.07 -0.12 -0.04 1.90 1.73 3a1iA1 ARG 120 HB3 0.04 0.10 -0.02 -0.04 1.80 1.87 3a1iA1 ARG 120 HG2 0.04 0.13 -0.12 -0.04 1.67 1.67 3a1iA1 ARG 120 HG3 0.06 -0.17 -0.12 -0.04 1.67 1.40 3a1iA1 ARG 120 HD2 0.07 -0.07 -0.06 -0.04 3.22 3.12 3a1iA1 ARG 120 HD3 0.05 0.04 -0.04 -0.04 3.22 3.22 3a1iA1 ASP 121 H 0.02 0.24 0.08 -0.55 8.40 8.19 3a1iA1 ASP 121 HA 0.02 0.08 0.64 -0.75 4.63 4.62 3a1iA1 ASP 121 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 3a1iA1 ASP 121 HB3 0.01 0.07 -0.05 -0.04 2.70 2.70 3a1iA1 ALA 122 H 0.02 0.58 0.17 -0.55 8.40 8.62 3a1iA1 ALA 122 HA 0.01 0.07 0.39 -0.75 4.34 4.06 3a1iA1 ALA 122 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 3a1iA1 THR 123 H -0.00 0.39 0.14 -0.55 8.28 8.25 3a1iA1 THR 123 HA 0.01 0.11 0.35 -0.75 4.39 4.11 3a1iA1 THR 123 HB -0.00 0.00 0.08 -0.04 4.32 4.36 3a1iA1 THR 123 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 3a1iA1 VAL 124 H -0.02 0.16 -0.17 -0.55 8.24 7.66 3a1iA1 VAL 124 HA -0.01 0.18 0.35 -0.75 4.13 3.89 3a1iA1 VAL 124 HB -0.01 -0.01 -0.07 -0.04 2.12 1.99 3a1iA1 VAL 124 HG13 -0.02 0.04 -0.04 -0.04 0.97 0.92 3a1iA1 VAL 124 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.74 3a1iA1 VAL 125 H -0.00 0.13 -0.51 -0.55 8.24 7.31 3a1iA1 VAL 125 HA 0.02 0.02 0.29 -0.75 4.13 3.71 3a1iA1 VAL 125 HB 0.01 0.18 0.04 -0.04 2.12 2.32 3a1iA1 VAL 125 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 3a1iA1 VAL 125 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 3a1iA1 THR 126 H 0.01 0.43 -0.23 -0.55 8.28 7.94 3a1iA1 THR 126 HA 0.01 0.01 0.36 -0.75 4.39 4.02 3a1iA1 THR 126 HB 0.01 0.14 0.10 -0.04 4.32 4.52 3a1iA1 THR 126 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 3a1iA1 ARG 127 H 0.00 0.51 -0.21 -0.55 8.46 8.22 3a1iA1 ARG 127 HA 0.00 0.03 0.38 -0.75 4.34 3.99 3a1iA1 ARG 127 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.90 3a1iA1 ARG 127 HB3 -0.00 0.18 -0.03 -0.04 1.80 1.90 3a1iA1 ARG 127 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 3a1iA1 ARG 127 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 3a1iA1 ARG 127 HD2 0.00 -0.11 -0.08 -0.04 3.22 3.00 3a1iA1 ARG 127 HD3 0.01 0.25 0.04 -0.04 3.22 3.47 3a1iA1 LEU 128 H 0.00 0.53 -0.26 -0.55 8.37 8.10 3a1iA1 LEU 128 HA -0.02 0.01 0.29 -0.75 4.35 3.89 3a1iA1 LEU 128 HB2 0.01 0.15 0.11 -0.04 1.64 1.87 3a1iA1 LEU 128 HB3 0.02 -0.05 -0.19 -0.04 1.64 1.38 3a1iA1 LEU 128 HG 0.00 -0.07 -0.15 -0.04 1.64 1.38 3a1iA1 LEU 128 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.70 3a1iA1 LEU 128 HD23 0.01 0.07 -0.20 -0.04 0.89 0.72 3a1iA1 LEU 129 H 0.01 0.55 -0.17 -0.55 8.37 8.22 3a1iA1 LEU 129 HA 0.02 0.20 0.44 -0.75 4.35 4.26 3a1iA1 LEU 129 HB2 0.01 0.13 0.12 -0.04 1.64 1.86 3a1iA1 LEU 129 HB3 0.02 -0.09 0.07 -0.04 1.64 1.59 3a1iA1 LEU 129 HG 0.02 0.07 0.01 -0.04 1.64 1.70 3a1iA1 LEU 129 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 3a1iA1 LEU 129 HD23 0.03 0.07 -0.17 -0.04 0.89 0.77 3a1iA1 ALA 130 H 0.01 0.51 -0.30 -0.55 8.40 8.06 3a1iA1 ALA 130 HA 0.01 -0.05 0.54 -0.75 4.34 4.08 3a1iA1 ALA 130 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 3a1iA1 ALA 131 H 0.01 0.34 -0.71 -0.55 8.40 7.48 3a1iA1 ALA 131 HA 0.00 0.16 0.76 -0.75 4.34 4.51 3a1iA1 ALA 131 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 3a1iA1 GLY 132 H 0.02 0.36 -0.21 -0.55 8.43 8.04 3a1iA1 GLY 132 HA2 0.03 0.23 0.40 -0.51 4.01 4.15 3a1iA1 GLY 132 HA3 0.03 -0.15 0.71 -0.51 4.01 4.09 3a1iA1 ALA 133 H 0.03 0.32 -0.12 -0.55 8.40 8.08 3a1iA1 ALA 133 HA 0.09 0.25 0.45 -0.75 4.34 4.37 3a1iA1 ALA 133 HB3 0.07 -0.04 -0.20 -0.04 1.41 1.20 3a1iA1 THR 134 H 0.09 0.57 0.32 -0.55 8.28 8.71 3a1iA1 THR 134 HA 0.04 0.33 0.88 -0.75 4.39 4.89 3a1iA1 THR 134 HB 0.06 -0.02 0.11 -0.04 4.32 4.42 3a1iA1 THR 134 HG23 0.03 -0.01 -0.36 -0.04 1.22 0.84 3a1iA1 VAL 135 H 0.05 0.50 0.13 -0.55 8.24 8.36 3a1iA1 VAL 135 HA 0.10 0.10 0.67 -0.75 4.13 4.25 3a1iA1 VAL 135 HB 0.04 -0.01 0.18 -0.04 2.12 2.30 3a1iA1 VAL 135 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 3a1iA1 VAL 135 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 3a1iA1 ALA 136 H 0.15 0.53 0.37 -0.55 8.40 8.91 3a1iA1 ALA 136 HA 0.00 0.29 0.61 -0.75 4.34 4.49 3a1iA1 ALA 136 HB3 0.20 -0.01 0.05 -0.04 1.41 1.61 3a1iA1 GLY 137 H 0.16 0.15 -0.03 -0.55 8.43 8.16 3a1iA1 GLY 137 HA2 0.01 0.04 0.20 -0.51 4.01 3.75 3a1iA1 GLY 137 HA3 -0.17 0.24 0.93 -0.51 4.01 4.51 3a1iA1 LYS 138 H 0.22 0.49 0.30 -0.55 8.42 8.87 3a1iA1 LYS 138 HA 0.22 0.40 1.01 -0.75 4.32 5.21 3a1iA1 LYS 138 HB2 0.31 -0.15 0.19 -0.04 1.87 2.18 3a1iA1 LYS 138 HB3 0.21 -0.05 0.04 -0.04 1.79 1.95 3a1iA1 LYS 138 HG2 0.10 -0.07 -0.08 -0.04 1.46 1.37 3a1iA1 LYS 138 HG3 0.13 0.22 0.00 -0.04 1.46 1.78 3a1iA1 LYS 138 HD2 0.12 -0.02 -0.20 -0.04 1.69 1.54 3a1iA1 LYS 138 HD3 0.06 0.01 -0.11 -0.04 1.68 1.60 3a1iA1 LYS 138 HE2 0.11 -0.08 -0.22 -0.04 2.99 2.76 3a1iA1 LYS 138 HE3 0.07 0.13 -0.11 -0.04 2.99 3.04 3a1iA1 ALA 139 H 0.15 0.63 0.11 -0.55 8.40 8.74 3a1iA1 ALA 139 HA 0.12 0.23 0.86 -0.75 4.34 4.80 3a1iA1 ALA 139 HB3 -0.08 -0.03 -0.22 -0.04 1.41 1.04 3a1iA1 VAL 140 H 0.09 0.60 0.11 -0.55 8.24 8.49 3a1iA1 VAL 140 HA 0.03 -0.12 0.37 -0.75 4.13 3.66 3a1iA1 VAL 140 HB 0.04 0.07 0.03 -0.04 2.12 2.22 3a1iA1 VAL 140 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 3a1iA1 VAL 140 HG23 0.15 0.01 -0.36 -0.04 0.95 0.71 3a1iA1 CYS 141 H -0.02 0.08 0.25 -0.55 8.50 8.26 3a1iA1 CYS 141 HA -0.00 0.20 1.01 -0.75 4.58 5.04 3a1iA1 CYS 141 HB2 0.00 0.06 0.14 -0.04 2.97 3.13 3a1iA1 CYS 141 HB3 0.00 -0.04 0.04 -0.04 2.97 2.93 3a1iA1 GLU 142 H -0.01 0.46 0.31 -0.55 8.60 8.82 3a1iA1 GLU 142 HA -0.01 0.05 0.26 -0.75 4.29 3.83 3a1iA1 GLU 142 HB2 0.01 -0.08 0.01 -0.04 2.09 1.99 3a1iA1 GLU 142 HB3 -0.00 -0.02 -0.12 -0.04 1.99 1.81 3a1iA1 GLU 142 HG2 -0.03 -0.03 0.26 -0.04 2.34 2.50 3a1iA1 GLU 142 HG3 -0.06 0.12 0.02 -0.04 2.34 2.38 3a1iA1 ASP 143 H 0.03 0.05 -0.17 -0.55 8.40 7.77 3a1iA1 ASP 143 HA 0.02 0.25 0.24 -0.75 4.63 4.39 3a1iA1 ASP 143 HB2 0.07 0.49 0.26 -0.04 2.71 3.50 3a1iA1 ASP 143 HB3 0.10 -0.20 0.21 -0.04 2.70 2.77 3a1iA1 LEU 144 H -0.03 0.65 0.29 -0.55 8.37 8.74 3a1iA1 LEU 144 HA -0.07 0.10 0.34 -0.75 4.35 3.96 3a1iA1 LEU 144 HB2 0.13 0.03 -0.10 -0.04 1.64 1.66 3a1iA1 LEU 144 HB3 0.13 0.05 0.17 -0.04 1.64 1.96 3a1iA1 LEU 144 HG 0.05 -0.13 -0.12 -0.04 1.64 1.40 3a1iA1 LEU 144 HD13 0.24 0.01 -0.05 -0.04 0.93 1.09 3a1iA1 LEU 144 HD23 -0.22 0.05 0.02 -0.04 0.89 0.69 3a1iA1 CYS 145 H 0.04 0.64 -0.85 -0.55 8.50 7.78 3a1iA1 CYS 145 HA 0.04 -0.09 0.12 -0.75 4.58 3.89 3a1iA1 CYS 145 HB2 0.10 0.27 -0.23 -0.04 2.97 3.07 3a1iA1 CYS 145 HB3 0.05 -0.16 0.09 -0.04 2.97 2.91 3a1iA1 PHE 146 H 0.23 0.40 -0.67 -0.55 8.34 7.75 3a1iA1 PHE 146 HA 0.12 0.12 0.61 -0.75 4.62 4.72 3a1iA1 PHE 146 HB2 0.09 0.14 0.01 -0.04 3.15 3.35 3a1iA1 PHE 146 HB3 0.09 -0.15 0.06 -0.04 3.06 3.03 3a1iA1 PHE 146 HD2 0.11 -0.00 -0.10 -0.04 7.28 7.24 3a1iA1 PHE 146 HE2 0.08 0.03 -0.08 -0.04 7.38 7.37 3a1iA1 PHE 146 HZ -0.16 -0.02 -0.18 -0.04 7.32 6.92 3a1iA1 SER 147 H -0.00 0.52 -0.34 -0.55 8.46 8.10 3a1iA1 SER 147 HA 0.07 0.13 0.50 -0.75 4.49 4.44 3a1iA1 SER 147 HB2 0.02 0.11 -0.21 -0.04 3.95 3.83 3a1iA1 SER 147 HB3 -0.04 -0.07 -0.15 -0.04 3.93 3.62 3a1iA1 GLY 148 H 0.01 0.72 0.22 -0.55 8.43 8.83 3a1iA1 GLY 148 HA2 -0.04 0.12 0.40 -0.51 4.01 3.98 3a1iA1 GLY 148 HA3 -0.02 0.04 0.24 -0.51 4.01 3.75 3a1iA1 SER 149 H -0.12 -0.06 -0.27 -0.55 8.46 7.46 3a1iA1 SER 149 HA 0.13 0.22 0.70 -0.75 4.49 4.79 3a1iA1 SER 149 HB2 0.10 0.22 0.04 -0.04 3.95 4.27 3a1iA1 SER 149 HB3 -0.54 -0.12 0.03 -0.04 3.93 3.25 3a1iA1 SER 150 H 0.04 0.16 0.09 -0.55 8.46 8.20 3a1iA1 SER 150 HA -0.05 0.20 0.98 -0.75 4.49 4.86 3a1iA1 SER 150 HB2 0.02 -0.03 0.28 -0.04 3.95 4.18 3a1iA1 SER 150 HB3 0.04 0.39 0.06 -0.04 3.93 4.37 3a1iA1 PHE 151 H -0.57 0.02 -0.05 -0.55 8.34 7.18 3a1iA1 PHE 151 HA -0.01 0.35 1.03 -0.75 4.62 5.24 3a1iA1 PHE 151 HB2 -0.06 0.08 0.13 -0.04 3.15 3.25 3a1iA1 PHE 151 HB3 -0.07 0.05 -0.01 -0.04 3.06 2.99 3a1iA1 PHE 151 HD2 -0.26 0.00 -0.10 -0.04 7.28 6.88 3a1iA1 PHE 151 HE2 -1.55 0.04 -0.12 -0.04 7.38 5.71 3a1iA1 PHE 151 HZ -0.41 0.17 -0.06 -0.04 7.32 6.97 3a1iA1 THR 152 H -0.22 -0.01 -0.16 -0.55 8.28 7.34 3a1iA1 THR 152 HA 0.17 0.29 0.85 -0.75 4.39 4.95 3a1iA1 THR 152 HB 0.14 -0.01 0.16 -0.04 4.32 4.58 3a1iA1 THR 152 HG23 -0.23 -0.01 -0.08 -0.04 1.22 0.87 3a1iA1 PRO 153 HA 0.03 0.17 0.58 -0.51 4.44 4.71 3a1iA1 PRO 153 HB2 0.04 0.53 0.02 -0.04 2.28 2.83 3a1iA1 PRO 153 HB3 0.02 -0.04 0.00 -0.04 2.02 1.96 3a1iA1 PRO 153 HG2 0.02 0.14 -0.10 -0.04 2.03 2.04 3a1iA1 PRO 153 HG3 -0.00 -0.09 -0.34 -0.04 2.03 1.56 3a1iA1 PRO 153 HD2 0.04 0.30 -0.31 -0.04 3.68 3.66 3a1iA1 PRO 153 HD3 -0.04 -0.37 -0.16 -0.04 3.65 3.04 3a1iA1 ALA 154 H 0.03 0.46 0.22 -0.55 8.40 8.55 3a1iA1 ALA 154 HA 0.07 0.13 0.39 -0.75 4.34 4.18 3a1iA1 ALA 154 HB3 0.04 -0.02 -0.01 -0.04 1.41 1.37 3a1iA1 SER 155 H 0.04 -0.02 -0.40 -0.55 8.46 7.53 3a1iA1 SER 155 HA 0.08 0.13 0.53 -0.75 4.49 4.47 3a1iA1 SER 155 HB2 0.12 0.09 0.09 -0.04 3.95 4.21 3a1iA1 SER 155 HB3 0.09 -0.11 -0.01 -0.04 3.93 3.86 3a1iA1 GLY 156 H 0.07 0.36 -0.59 -0.55 8.43 7.72 3a1iA1 GLY 156 HA2 0.08 -0.01 0.22 -0.51 4.01 3.79 3a1iA1 GLY 156 HA3 0.07 0.22 0.80 -0.51 4.01 4.58 3a1iA1 PRO 157 HA 0.07 0.18 0.76 -0.51 4.44 4.94 3a1iA1 PRO 157 HB2 0.08 0.03 -0.10 -0.04 2.28 2.25 3a1iA1 PRO 157 HB3 0.13 -0.11 0.11 -0.04 2.02 2.10 3a1iA1 PRO 157 HG2 0.05 0.08 0.03 -0.04 2.03 2.14 3a1iA1 PRO 157 HG3 0.06 0.00 0.03 -0.04 2.03 2.07 3a1iA1 PRO 157 HD2 0.06 0.11 0.19 -0.04 3.68 4.01 3a1iA1 PRO 157 HD3 0.08 0.08 0.12 -0.04 3.65 3.89 3a1iA1 VAL 158 H 0.04 0.19 0.23 -0.55 8.24 8.15 3a1iA1 VAL 158 HA 0.03 0.38 0.58 -0.75 4.13 4.37 3a1iA1 VAL 158 HB 0.02 -0.19 0.02 -0.04 2.12 1.93 3a1iA1 VAL 158 HG13 -0.01 0.03 -0.37 -0.04 0.97 0.58 3a1iA1 VAL 158 HG23 0.01 0.02 -0.10 -0.04 0.95 0.85 3a1iA1 ARG 159 H 0.02 0.50 0.20 -0.55 8.46 8.62 3a1iA1 ARG 159 HA 0.02 0.12 0.58 -0.75 4.34 4.31 3a1iA1 ARG 159 HB2 0.02 -0.07 0.08 -0.04 1.90 1.88 3a1iA1 ARG 159 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 3a1iA1 ARG 159 HG2 0.02 -0.00 -0.10 -0.04 1.67 1.55 3a1iA1 ARG 159 HG3 0.03 0.08 -0.03 -0.04 1.67 1.71 3a1iA1 ARG 159 HD2 0.02 0.08 0.11 -0.04 3.22 3.39 3a1iA1 ARG 159 HD3 0.02 0.09 0.11 -0.04 3.22 3.39 3a1iA1 ASN 160 H 0.03 0.61 0.08 -0.55 8.53 8.70 3a1iA1 ASN 160 HA 0.08 0.07 0.38 -0.75 4.76 4.54 3a1iA1 ASN 160 HB2 0.02 0.27 -0.35 -0.04 2.88 2.78 3a1iA1 ASN 160 HB3 0.08 -0.03 0.03 -0.04 2.79 2.82 3a1iA1 ASN 160 HD21 0.09 0.51 -0.09 -0.04 7.03 7.49 3a1iA1 ASN 160 HD22 -0.01 0.22 0.02 -0.04 7.74 7.93 3a1iA1 PRO 161 HA -0.00 0.06 0.35 -0.51 4.44 4.34 3a1iA1 PRO 161 HB2 -0.11 0.06 -0.03 -0.04 2.28 2.16 3a1iA1 PRO 161 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.01 3a1iA1 PRO 161 HG2 0.19 0.11 0.01 -0.04 2.03 2.30 3a1iA1 PRO 161 HG3 0.06 0.07 0.08 -0.04 2.03 2.19 3a1iA1 PRO 161 HD2 0.15 0.07 0.22 -0.04 3.68 4.08 3a1iA1 PRO 161 HD3 0.05 0.14 0.21 -0.04 3.65 4.01 3a1iA1 TRP 162 H 0.34 0.04 -0.52 -0.55 7.97 7.27 3a1iA1 TRP 162 HA 0.02 0.20 0.70 -0.75 4.62 4.78 3a1iA1 TRP 162 HB2 0.03 -0.02 0.05 -0.04 3.23 3.24 3a1iA1 TRP 162 HB3 0.03 0.04 0.06 -0.04 3.23 3.31 3a1iA1 TRP 162 HD1 0.05 -0.09 0.00 -0.04 7.22 7.14 3a1iA1 TRP 162 HE1 0.10 0.29 0.02 -0.04 10.20 10.57 3a1iA1 TRP 162 HE3 0.03 0.04 0.09 -0.04 7.59 7.71 3a1iA1 TRP 162 HZ2 0.28 0.29 -0.04 -0.04 7.44 7.94 3a1iA1 TRP 162 HZ3 -0.02 -0.07 -0.09 -0.04 7.13 6.91 3a1iA1 TRP 162 HH2 -0.09 -0.07 -0.31 -0.04 7.19 6.68 3a1iA1 ASP 163 H 0.15 0.30 -0.37 -0.55 8.40 7.93 3a1iA1 ASP 163 HA 0.07 0.08 0.50 -0.75 4.63 4.52 3a1iA1 ASP 163 HB2 0.12 0.22 -0.20 -0.04 2.71 2.81 3a1iA1 ASP 163 HB3 0.07 -0.04 0.08 -0.04 2.70 2.77 3a1iA1 ARG 164 H 0.03 0.19 0.03 -0.55 8.46 8.15 3a1iA1 ARG 164 HA 0.03 0.17 0.32 -0.75 4.34 4.10 3a1iA1 ARG 164 HB2 0.01 -0.05 0.04 -0.04 1.90 1.87 3a1iA1 ARG 164 HB3 0.02 0.03 0.14 -0.04 1.80 1.94 3a1iA1 ARG 164 HG2 0.01 0.10 -0.13 -0.04 1.67 1.61 3a1iA1 ARG 164 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.62 3a1iA1 ARG 164 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.12 3a1iA1 ARG 164 HD3 0.01 0.06 -0.03 -0.04 3.22 3.22 3a1iA1 GLN 165 H 0.02 0.01 -0.91 -0.55 8.47 7.05 3a1iA1 GLN 165 HA 0.00 0.19 0.81 -0.75 4.36 4.61 3a1iA1 GLN 165 HB2 0.00 0.02 -0.05 -0.04 2.15 2.07 3a1iA1 GLN 165 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.00 3a1iA1 GLN 165 HG2 0.01 -0.04 -0.15 -0.04 2.40 2.17 3a1iA1 GLN 165 HG3 0.00 -0.01 -0.05 -0.04 2.39 2.29 3a1iA1 GLN 165 HE21 0.01 0.03 -0.10 -0.04 6.97 6.86 3a1iA1 GLN 165 HE22 0.01 -0.05 -0.21 -0.04 7.69 7.39 3a1iA1 ARG 166 H 0.01 0.60 0.12 -0.55 8.46 8.63 3a1iA1 ARG 166 HA -0.05 0.08 0.95 -0.75 4.34 4.58 3a1iA1 ARG 166 HB2 -0.01 0.06 0.03 -0.04 1.90 1.94 3a1iA1 ARG 166 HB3 -0.10 0.02 -0.24 -0.04 1.80 1.44 3a1iA1 ARG 166 HG2 -0.05 -0.11 -0.56 -0.04 1.67 0.91 3a1iA1 ARG 166 HG3 -0.01 -0.19 -0.28 -0.04 1.67 1.15 3a1iA1 ARG 166 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 3a1iA1 ARG 166 HD3 -0.04 0.37 -0.07 -0.04 3.22 3.45 3a1iA1 GLU 167 H -0.11 0.54 0.17 -0.55 8.60 8.64 3a1iA1 GLU 167 HA -0.01 0.14 0.41 -0.75 4.29 4.08 3a1iA1 GLU 167 HB2 -0.03 -0.29 0.10 -0.04 2.09 1.83 3a1iA1 GLU 167 HB3 -0.00 0.03 0.09 -0.04 1.99 2.06 3a1iA1 GLU 167 HG2 -0.29 0.24 0.19 -0.04 2.34 2.44 3a1iA1 GLU 167 HG3 -0.72 0.04 -0.06 -0.04 2.34 1.57 3a1iA1 ALA 168 H 0.02 0.19 0.18 -0.55 8.40 8.24 3a1iA1 ALA 168 HA 0.06 0.18 0.53 -0.75 4.34 4.35 3a1iA1 ALA 168 HB3 0.04 0.01 -0.27 -0.04 1.41 1.15 3a1iA1 GLY 169 H 0.06 -0.15 -0.16 -0.55 8.43 7.63 3a1iA1 GLY 169 HA2 0.40 0.02 0.17 -0.51 4.01 4.08 3a1iA1 GLY 169 HA3 0.44 0.19 0.47 -0.51 4.01 4.60 3a1iA1 GLY 170 H 0.05 0.35 -0.04 -0.55 8.43 8.24 3a1iA1 GLY 170 HA2 0.00 -0.23 -0.08 -0.51 4.01 3.20 3a1iA1 GLY 170 HA3 -0.01 0.46 0.44 -0.51 4.01 4.39 3a1iA1 SER 171 H -0.03 -0.06 0.25 -0.55 8.46 8.08 3a1iA1 SER 171 HA -0.02 0.11 0.53 -0.75 4.49 4.36 3a1iA1 SER 171 HB2 0.00 -0.21 0.24 -0.04 3.95 3.94 3a1iA1 SER 171 HB3 -0.01 0.26 0.25 -0.04 3.93 4.38 3a1iA1 SER 172 H -0.01 0.45 -0.03 -0.55 8.46 8.31 3a1iA1 SER 172 HA -0.00 0.07 0.66 -0.75 4.49 4.47 3a1iA1 SER 172 HB2 -0.01 0.25 0.18 -0.04 3.95 4.33 3a1iA1 SER 172 HB3 -0.00 -0.06 0.18 -0.04 3.93 4.01 3a1iA1 GLY 173 H -0.00 0.12 -0.66 -0.55 8.43 7.35 3a1iA1 GLY 173 HA2 0.03 0.14 -0.06 -0.51 4.01 3.61 3a1iA1 GLY 173 HA3 0.01 0.15 0.10 -0.51 4.01 3.77 3a1iA1 GLY 174 H -0.01 0.28 -0.09 -0.55 8.43 8.07 3a1iA1 GLY 174 HA2 -0.07 0.02 0.33 -0.51 4.01 3.79 3a1iA1 GLY 174 HA3 -0.06 0.19 0.31 -0.51 4.01 3.94 3a1iA1 SER 175 H -0.04 0.07 -0.37 -0.55 8.46 7.58 3a1iA1 SER 175 HA -0.12 0.01 0.24 -0.75 4.49 3.86 3a1iA1 SER 175 HB2 -0.02 0.12 0.02 -0.04 3.95 4.03 3a1iA1 SER 175 HB3 -0.02 -0.00 -0.18 -0.04 3.93 3.70 3a1iA1 ALA 176 H -0.02 0.46 -0.20 -0.55 8.40 8.09 3a1iA1 ALA 176 HA -0.00 0.01 0.25 -0.75 4.34 3.84 3a1iA1 ALA 176 HB3 0.02 0.04 -0.19 -0.04 1.41 1.24 3a1iA1 ALA 177 H -0.03 0.56 -0.20 -0.55 8.40 8.18 3a1iA1 ALA 177 HA 0.02 0.05 0.39 -0.75 4.34 4.05 3a1iA1 ALA 177 HB3 -0.04 0.02 0.02 -0.04 1.41 1.36 3a1iA1 LEU 178 H -0.18 0.59 -0.17 -0.55 8.37 8.07 3a1iA1 LEU 178 HA -0.21 -0.02 0.32 -0.75 4.35 3.69 3a1iA1 LEU 178 HB2 -0.32 0.15 0.02 -0.04 1.64 1.45 3a1iA1 LEU 178 HB3 -0.40 -0.07 -0.14 -0.04 1.64 0.98 3a1iA1 LEU 178 HG -0.53 0.13 -0.06 -0.04 1.64 1.15 3a1iA1 LEU 178 HD13 -1.39 -0.02 -0.27 -0.04 0.93 -0.80 3a1iA1 LEU 178 HD23 -0.98 -0.03 -0.13 -0.04 0.89 -0.29 3a1iA1 VAL 179 H -0.08 0.47 -0.31 -0.55 8.24 7.78 3a1iA1 VAL 179 HA -0.05 0.13 0.34 -0.75 4.13 3.80 3a1iA1 VAL 179 HB -0.01 0.07 -0.00 -0.04 2.12 2.14 3a1iA1 VAL 179 HG13 0.01 0.00 -0.38 -0.04 0.97 0.56 3a1iA1 VAL 179 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.62 3a1iA1 ALA 180 H 0.01 0.75 -0.04 -0.55 8.40 8.58 3a1iA1 ALA 180 HA 0.08 0.05 0.40 -0.75 4.34 4.11 3a1iA1 ALA 180 HB3 0.15 -0.00 0.11 -0.04 1.41 1.62 3a1iA1 ASN 181 H -0.03 0.68 -0.12 -0.55 8.53 8.52 3a1iA1 ASN 181 HA -0.07 0.05 0.44 -0.75 4.76 4.43 3a1iA1 ASN 181 HB2 -0.04 0.04 0.10 -0.04 2.88 2.94 3a1iA1 ASN 181 HB3 -0.05 -0.08 0.04 -0.04 2.79 2.66 3a1iA1 ASN 181 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 3a1iA1 ASN 181 HD22 -0.01 -0.05 -0.08 -0.04 7.74 7.56 3a1iA1 GLY 182 H -0.03 0.35 -0.61 -0.55 8.43 7.60 3a1iA1 GLY 182 HA2 -0.03 0.10 0.31 -0.51 4.01 3.87 3a1iA1 GLY 182 HA3 -0.02 0.04 0.52 -0.51 4.01 4.03 3a1iA1 ASP 183 H -0.03 0.37 -0.08 -0.55 8.40 8.12 3a1iA1 ASP 183 HA 0.08 0.07 0.47 -0.75 4.63 4.50 3a1iA1 ASP 183 HB2 -0.06 -0.04 0.03 -0.04 2.71 2.60 3a1iA1 ASP 183 HB3 0.26 -0.05 0.01 -0.04 2.70 2.88 3a1iA1 VAL 184 H -0.02 0.37 -0.16 -0.55 8.24 7.88 3a1iA1 VAL 184 HA 0.05 0.14 0.62 -0.75 4.13 4.18 3a1iA1 VAL 184 HB 0.06 -0.00 -0.09 -0.04 2.12 2.05 3a1iA1 VAL 184 HG13 0.27 -0.02 -0.35 -0.04 0.97 0.83 3a1iA1 VAL 184 HG23 -0.06 -0.03 -0.36 -0.04 0.95 0.46 3a1iA1 ASP 185 H -0.12 0.26 0.25 -0.55 8.40 8.25 3a1iA1 ASP 185 HA -0.31 0.15 0.69 -0.75 4.63 4.41 3a1iA1 ASP 185 HB2 -0.75 0.10 0.25 -0.04 2.71 2.26 3a1iA1 ASP 185 HB3 -1.13 -0.05 0.10 -0.04 2.70 1.58 3a1iA1 PHE 186 H -0.07 0.37 0.32 -0.55 8.34 8.41 3a1iA1 PHE 186 HA 0.02 0.29 0.96 -0.75 4.62 5.13 3a1iA1 PHE 186 HB2 0.03 -0.05 -0.09 -0.04 3.15 3.00 3a1iA1 PHE 186 HB3 0.02 -0.02 0.12 -0.04 3.06 3.14 3a1iA1 PHE 186 HD2 0.03 0.00 -0.12 -0.04 7.28 7.15 3a1iA1 PHE 186 HE2 0.04 -0.04 -0.05 -0.04 7.38 7.29 3a1iA1 PHE 186 HZ 0.05 0.05 -0.04 -0.04 7.32 7.34 3a1iA1 ALA 187 H 0.17 0.42 0.35 -0.55 8.40 8.79 3a1iA1 ALA 187 HA 0.09 0.26 0.84 -0.75 4.34 4.78 3a1iA1 ALA 187 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 3a1iA1 ILE 188 H 0.05 0.50 0.36 -0.55 8.25 8.62 3a1iA1 ILE 188 HA 0.03 0.27 0.97 -0.75 4.18 4.69 3a1iA1 ILE 188 HB 0.03 -0.10 0.24 -0.04 1.89 2.02 3a1iA1 ILE 188 HG12 0.03 -0.02 -0.18 -0.04 1.49 1.29 3a1iA1 ILE 188 HG13 0.01 -0.02 -0.13 -0.04 1.21 1.04 3a1iA1 ILE 188 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.72 3a1iA1 ILE 188 HD13 -0.00 0.03 -0.13 -0.04 0.88 0.74 3a1iA1 GLY 189 H 0.02 0.73 0.32 -0.55 8.43 8.95 3a1iA1 GLY 189 HA2 0.02 0.06 0.91 -0.51 4.01 4.49 3a1iA1 GLY 189 HA3 0.01 0.07 0.24 -0.51 4.01 3.82 3a1iA1 GLY 190 H 0.03 0.10 0.13 -0.55 8.43 8.14 3a1iA1 GLY 190 HA2 0.11 0.41 1.07 -0.51 4.01 5.09 3a1iA1 GLY 190 HA3 0.11 -0.01 0.29 -0.51 4.01 3.90 3a1iA1 ASP 191 H 0.16 0.79 0.24 -0.55 8.40 9.04 3a1iA1 ASP 191 HA -0.00 -0.24 0.84 -0.75 4.63 4.47 3a1iA1 ASP 191 HB2 -0.04 0.06 -0.37 -0.04 2.71 2.31 3a1iA1 ASP 191 HB3 -0.08 0.22 -0.02 -0.04 2.70 2.78 3a1iA1 GLN 192 H 0.02 -0.22 0.25 -0.55 8.47 7.98 3a1iA1 GLN 192 HA 0.19 0.67 0.99 -0.75 4.36 5.46 3a1iA1 GLN 192 HB2 0.05 -0.08 0.06 -0.04 2.15 2.14 3a1iA1 GLN 192 HB3 0.15 0.05 -0.08 -0.04 2.02 2.09 3a1iA1 GLN 192 HG2 0.07 -0.01 -0.08 -0.04 2.40 2.34 3a1iA1 GLN 192 HG3 0.08 0.11 -0.15 -0.04 2.39 2.39 3a1iA1 GLN 192 HE21 0.25 0.06 -0.11 -0.04 6.97 7.13 3a1iA1 GLN 192 HE22 -0.05 -0.07 -0.05 -0.04 7.69 7.48 3a1iA1 GLY 193 H -0.03 -0.32 0.25 -0.55 8.43 7.79 3a1iA1 GLY 193 HA2 -0.45 0.30 0.73 -0.51 4.01 4.08 3a1iA1 GLY 193 HA3 -0.28 0.06 0.31 -0.51 4.01 3.59 3a1iA1 GLY 194 H -0.12 -0.26 0.18 -0.55 8.43 7.69 3a1iA1 GLY 194 HA2 -0.17 0.12 0.23 -0.51 4.01 3.67 3a1iA1 GLY 194 HA3 -0.20 0.31 0.88 -0.51 4.01 4.49 3a1iA1 ALA 195 H -0.08 -0.25 0.31 -0.55 8.40 7.84 3a1iA1 ALA 195 HA -0.06 0.30 0.65 -0.75 4.34 4.47 3a1iA1 ALA 195 HB3 -0.02 0.04 0.29 -0.04 1.41 1.68 3a1iA1 ILE 196 H -0.08 -0.10 -0.43 -0.55 8.25 7.10 3a1iA1 ILE 196 HA -0.03 0.15 0.64 -0.75 4.18 4.18 3a1iA1 ILE 196 HB -0.08 -0.07 -0.25 -0.04 1.89 1.45 3a1iA1 ILE 196 HG12 -0.01 -0.05 -0.41 -0.04 1.49 0.98 3a1iA1 ILE 196 HG13 -0.01 -0.01 -0.90 -0.04 1.21 0.25 3a1iA1 ILE 196 HG23 -0.04 0.07 -0.56 -0.04 0.93 0.36 3a1iA1 ILE 196 HD13 -0.01 0.07 -0.38 -0.04 0.88 0.53 3a1iA1 ARG 197 H -0.12 -0.04 -0.12 -0.55 8.46 7.63 3a1iA1 ARG 197 HA -0.11 0.13 0.45 -0.75 4.34 4.06 3a1iA1 ARG 197 HB2 -0.16 -0.05 0.08 -0.04 1.90 1.73 3a1iA1 ARG 197 HB3 -0.16 0.03 -0.08 -0.04 1.80 1.54 3a1iA1 ARG 197 HG2 -0.13 0.07 -0.10 -0.04 1.67 1.46 3a1iA1 ARG 197 HG3 -0.14 -0.12 -0.17 -0.04 1.67 1.20 3a1iA1 ARG 197 HD2 -0.15 0.02 -0.17 -0.04 3.22 2.88 3a1iA1 ARG 197 HD3 -0.18 0.19 -0.17 -0.04 3.22 3.01 3a1iA1 ILE 198 H -0.16 0.67 0.06 -0.55 8.25 8.26 3a1iA1 ILE 198 HA -0.35 0.04 0.35 -0.75 4.18 3.46 3a1iA1 ILE 198 HB -0.15 0.15 0.14 -0.04 1.89 1.99 3a1iA1 ILE 198 HG12 -0.31 0.06 0.04 -0.04 1.49 1.25 3a1iA1 ILE 198 HG13 -0.22 -0.05 0.15 -0.04 1.21 1.05 3a1iA1 ILE 198 HG23 -0.31 0.01 -0.07 -0.04 0.93 0.52 3a1iA1 ILE 198 HD13 -0.17 -0.04 -0.08 -0.04 0.88 0.55 3a1iA1 PRO 199 HA 0.11 0.18 0.47 -0.51 4.44 4.68 3a1iA1 PRO 199 HB2 0.02 0.09 -0.25 -0.04 2.28 2.09 3a1iA1 PRO 199 HB3 0.04 -0.12 -0.48 -0.04 2.02 1.42 3a1iA1 PRO 199 HG2 -0.03 0.12 -0.18 -0.04 2.03 1.90 3a1iA1 PRO 199 HG3 -0.02 -0.15 -0.24 -0.04 2.03 1.58 3a1iA1 PRO 199 HD2 -0.09 -0.05 -0.48 -0.04 3.68 3.03 3a1iA1 PRO 199 HD3 -0.05 0.21 -0.10 -0.04 3.65 3.67 3a1iA1 ALA 200 H -0.06 0.24 -0.56 -0.55 8.40 7.47 3a1iA1 ALA 200 HA -0.01 0.01 0.18 -0.75 4.34 3.75 3a1iA1 ALA 200 HB3 -0.06 0.07 -0.24 -0.04 1.41 1.14 3a1iA1 ALA 201 H -0.16 0.53 -0.20 -0.55 8.40 8.03 3a1iA1 ALA 201 HA -0.16 0.03 0.20 -0.75 4.34 3.66 3a1iA1 ALA 201 HB3 -0.28 -0.02 0.03 -0.04 1.41 1.10 3a1iA1 PHE 202 H -0.11 0.52 -0.18 -0.55 8.34 8.01 3a1iA1 PHE 202 HA -0.09 0.02 0.37 -0.75 4.62 4.17 3a1iA1 PHE 202 HB2 -0.03 0.12 -0.03 -0.04 3.15 3.16 3a1iA1 PHE 202 HB3 -0.01 0.03 -0.22 -0.04 3.06 2.81 3a1iA1 PHE 202 HD2 -0.03 -0.04 -0.09 -0.04 7.28 7.07 3a1iA1 PHE 202 HE2 0.03 0.17 -0.09 -0.04 7.38 7.45 3a1iA1 PHE 202 HZ 0.10 -0.05 -0.11 -0.04 7.32 7.22 3a1iA1 CYS 203 H 0.09 0.55 -0.27 -0.55 8.50 8.32 3a1iA1 CYS 203 HA 0.18 0.07 0.76 -0.75 4.58 4.83 3a1iA1 CYS 203 HB2 0.10 0.03 -0.04 -0.04 2.97 3.01 3a1iA1 CYS 203 HB3 0.19 -0.04 0.05 -0.04 2.97 3.13 3a1iA1 GLY 204 H -0.08 0.32 -0.43 -0.55 8.43 7.69 3a1iA1 GLY 204 HA2 -0.28 -0.04 0.31 -0.51 4.01 3.49 3a1iA1 GLY 204 HA3 -0.04 0.03 0.43 -0.51 4.01 3.93 3a1iA1 VAL 205 H -0.04 0.49 -0.03 -0.55 8.24 8.12 3a1iA1 VAL 205 HA -0.01 0.25 0.94 -0.75 4.13 4.56 3a1iA1 VAL 205 HB 0.02 0.17 0.10 -0.04 2.12 2.37 3a1iA1 VAL 205 HG13 0.09 0.02 -0.23 -0.04 0.97 0.82 3a1iA1 VAL 205 HG23 0.02 -0.05 -0.17 -0.04 0.95 0.71 3a1iA1 VAL 206 H 0.00 0.70 0.25 -0.55 8.24 8.64 3a1iA1 VAL 206 HA -0.05 0.35 0.86 -0.75 4.13 4.54 3a1iA1 VAL 206 HB 0.02 -0.09 -0.20 -0.04 2.12 1.80 3a1iA1 VAL 206 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 3a1iA1 VAL 206 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3a1iA1 GLY 207 H -0.04 0.60 0.29 -0.55 8.43 8.74 3a1iA1 GLY 207 HA2 0.00 0.22 0.99 -0.51 4.01 4.70 3a1iA1 GLY 207 HA3 -0.04 0.07 0.21 -0.51 4.01 3.74 3a1iA1 HIS 208 H 0.05 0.67 0.16 -0.55 8.41 8.75 3a1iA1 HIS 208 HA -0.10 0.23 1.14 -0.75 4.63 5.14 3a1iA1 HIS 208 HB2 -0.08 -0.04 -0.15 -0.04 3.26 2.96 3a1iA1 HIS 208 HB3 -0.08 0.03 0.11 -0.04 3.20 3.21 3a1iA1 HIS 208 HD2 -0.15 -0.01 -0.13 -0.04 6.97 6.64 3a1iA1 HIS 208 HE1 -0.13 -0.02 -0.22 -0.04 7.75 7.34 3a1iA1 LYS 209 H -0.33 0.74 0.19 -0.55 8.42 8.46 3a1iA1 LYS 209 HA -0.18 0.09 0.62 -0.75 4.32 4.09 3a1iA1 LYS 209 HB2 -0.22 -0.22 -0.03 -0.04 1.87 1.36 3a1iA1 LYS 209 HB3 -0.29 0.04 0.20 -0.04 1.79 1.70 3a1iA1 LYS 209 HG2 -0.31 0.28 -0.23 -0.04 1.46 1.17 3a1iA1 LYS 209 HG3 -0.34 -0.13 -0.11 -0.04 1.46 0.84 3a1iA1 LYS 209 HD2 -1.25 0.08 -0.18 -0.04 1.69 0.30 3a1iA1 LYS 209 HD3 -0.37 -0.20 -0.20 -0.04 1.68 0.87 3a1iA1 LYS 209 HE2 -0.18 -0.02 -0.42 -0.04 2.99 2.33 3a1iA1 LYS 209 HE3 -0.24 -0.13 -0.08 -0.04 2.99 2.50 3a1iA1 PRO 210 HA -0.39 -0.05 0.37 -0.51 4.44 3.86 3a1iA1 PRO 210 HB2 -0.02 0.08 0.00 -0.04 2.28 2.30 3a1iA1 PRO 210 HB3 -0.01 -0.08 0.11 -0.04 2.02 2.00 3a1iA1 PRO 210 HG2 0.00 0.11 0.17 -0.04 2.03 2.27 3a1iA1 PRO 210 HG3 0.06 0.01 0.05 -0.04 2.03 2.10 3a1iA1 PRO 210 HD2 -0.00 0.12 0.08 -0.04 3.68 3.84 3a1iA1 PRO 210 HD3 -0.10 0.32 0.28 -0.04 3.65 4.11 3a1iA1 THR 211 H -0.11 -0.05 0.17 -0.55 8.28 7.73 3a1iA1 THR 211 HA -0.26 0.30 0.40 -0.75 4.39 4.07 3a1iA1 THR 211 HB -0.38 -0.05 0.16 -0.04 4.32 4.01 3a1iA1 THR 211 HG23 -1.35 0.12 -0.01 -0.04 1.22 -0.06 3a1iA1 PHE 212 H 0.03 0.57 0.29 -0.55 8.34 8.67 3a1iA1 PHE 212 HA -0.21 0.03 0.42 -0.75 4.62 4.11 3a1iA1 PHE 212 HB2 0.04 0.09 0.19 -0.04 3.15 3.43 3a1iA1 PHE 212 HB3 -0.02 -0.06 0.19 -0.04 3.06 3.12 3a1iA1 PHE 212 HD2 -0.51 -0.03 -0.09 -0.04 7.28 6.61 3a1iA1 PHE 212 HE2 -0.15 -0.03 -0.04 -0.04 7.38 7.12 3a1iA1 PHE 212 HZ -0.09 -0.03 0.06 -0.04 7.32 7.22 3a1iA1 GLY 213 H -0.66 0.18 0.15 -0.55 8.43 7.55 3a1iA1 GLY 213 HA2 -0.42 -0.06 0.13 -0.51 4.01 3.16 3a1iA1 GLY 213 HA3 -0.18 0.17 0.49 -0.51 4.01 3.97 3a1iA1 LEU 214 H -0.01 0.55 -0.35 -0.55 8.37 8.00 3a1iA1 LEU 214 HA 0.23 0.02 0.38 -0.75 4.35 4.23 3a1iA1 LEU 214 HB2 0.22 -0.04 0.04 -0.04 1.64 1.82 3a1iA1 LEU 214 HB3 0.05 0.07 0.11 -0.04 1.64 1.83 3a1iA1 LEU 214 HG 0.11 0.02 -0.18 -0.04 1.64 1.56 3a1iA1 LEU 214 HD13 0.28 -0.02 -0.01 -0.04 0.93 1.15 3a1iA1 LEU 214 HD23 0.12 -0.04 0.04 -0.04 0.89 0.97 3a1iA1 VAL 215 H -0.00 0.14 -0.04 -0.55 8.24 7.79 3a1iA1 VAL 215 HA 0.02 0.28 0.67 -0.75 4.13 4.35 3a1iA1 VAL 215 HB 0.02 0.01 0.08 -0.04 2.12 2.20 3a1iA1 VAL 215 HG13 0.01 0.06 -0.24 -0.04 0.97 0.76 3a1iA1 VAL 215 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.80 3a1iA1 PRO 216 HA -0.00 -0.04 0.45 -0.51 4.44 4.33 3a1iA1 PRO 216 HB2 0.01 -0.16 0.04 -0.04 2.28 2.13 3a1iA1 PRO 216 HB3 0.01 -0.02 0.13 -0.04 2.02 2.09 3a1iA1 PRO 216 HG2 -0.00 -0.13 0.06 -0.04 2.03 1.92 3a1iA1 PRO 216 HG3 0.01 0.16 0.03 -0.04 2.03 2.18 3a1iA1 PRO 216 HD2 0.01 0.27 0.22 -0.04 3.68 4.14 3a1iA1 PRO 216 HD3 0.01 0.50 0.18 -0.04 3.65 4.30 3a1iA1 TYR 217 H 0.08 0.09 0.17 -0.55 8.29 8.08 3a1iA1 TYR 217 HA -0.04 0.16 0.50 -0.75 4.56 4.43 3a1iA1 TYR 217 HB2 -0.11 0.09 0.02 -0.04 3.06 3.02 3a1iA1 TYR 217 HB3 -0.09 -0.02 -0.03 -0.04 2.98 2.80 3a1iA1 TYR 217 HD2 -0.09 0.01 -0.26 -0.04 7.15 6.78 3a1iA1 TYR 217 HE2 -0.06 0.09 -0.52 -0.04 6.85 6.31 3a1iA1 THR 218 H 0.03 -0.04 -0.17 -0.55 8.28 7.55 3a1iA1 THR 218 HA 0.06 0.09 0.32 -0.75 4.39 4.11 3a1iA1 THR 218 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 3a1iA1 THR 218 HG23 0.05 0.05 -0.12 -0.04 1.22 1.17 3a1iA1 GLY 219 H 0.08 0.21 0.15 -0.55 8.43 8.33 3a1iA1 GLY 219 HA2 0.10 0.02 0.29 -0.51 4.01 3.91 3a1iA1 GLY 219 HA3 0.01 0.04 0.79 -0.51 4.01 4.35 3a1iA1 ALA 220 H -0.28 0.59 -0.01 -0.55 8.40 8.15 3a1iA1 ALA 220 HA -0.11 0.19 0.84 -0.75 4.34 4.52 3a1iA1 ALA 220 HB3 -0.92 -0.02 -0.09 -0.04 1.41 0.34 3a1iA1 PHE 221 H 0.13 0.58 0.23 -0.55 8.34 8.72 3a1iA1 PHE 221 HA -0.12 0.07 0.40 -0.75 4.62 4.21 3a1iA1 PHE 221 HB2 -0.06 0.04 0.16 -0.04 3.15 3.25 3a1iA1 PHE 221 HB3 -0.04 -0.13 0.11 -0.04 3.06 2.96 3a1iA1 PHE 221 HD2 -0.11 -0.03 -0.12 -0.04 7.28 6.98 3a1iA1 PHE 221 HE2 -0.39 0.00 -0.05 -0.04 7.38 6.90 3a1iA1 PHE 221 HZ -1.93 0.04 -0.10 -0.04 7.32 5.29 3a1iA1 PRO 222 HA -0.02 -0.03 0.32 -0.51 4.44 4.19 3a1iA1 PRO 222 HB2 -0.35 0.34 -0.18 -0.04 2.28 2.06 3a1iA1 PRO 222 HB3 -0.28 -0.10 -0.06 -0.04 2.02 1.54 3a1iA1 PRO 222 HG2 -0.90 0.05 -0.21 -0.04 2.03 0.93 3a1iA1 PRO 222 HG3 -0.44 0.05 -0.03 -0.04 2.03 1.57 3a1iA1 PRO 222 HD2 -1.08 -0.01 -0.05 -0.04 3.68 2.51 3a1iA1 PRO 222 HD3 -0.77 0.16 0.20 -0.04 3.65 3.20 3a1iA1 ILE 223 H -0.09 -0.05 -0.01 -0.55 8.25 7.54 3a1iA1 ILE 223 HA 0.08 0.23 0.83 -0.75 4.18 4.57 3a1iA1 ILE 223 HB 0.06 -0.11 0.06 -0.04 1.89 1.86 3a1iA1 ILE 223 HG12 0.21 0.15 -0.08 -0.04 1.49 1.72 3a1iA1 ILE 223 HG13 0.15 0.03 -0.32 -0.04 1.21 1.03 3a1iA1 ILE 223 HG23 0.20 -0.00 -0.12 -0.04 0.93 0.96 3a1iA1 ILE 223 HD13 0.11 -0.04 -0.13 -0.04 0.88 0.78 3a1iA1 GLU 224 H -0.03 0.15 -0.01 -0.55 8.60 8.16 3a1iA1 GLU 224 HA -0.00 0.17 0.57 -0.75 4.29 4.27 3a1iA1 GLU 224 HB2 0.02 0.04 -0.27 -0.04 2.09 1.84 3a1iA1 GLU 224 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 3a1iA1 GLU 224 HG2 0.03 0.02 -0.17 -0.04 2.34 2.18 3a1iA1 GLU 224 HG3 0.02 0.20 -0.12 -0.04 2.34 2.39 3a1iA1 ARG 225 H -0.03 0.27 0.01 -0.55 8.46 8.16 3a1iA1 ARG 225 HA -0.11 0.02 0.31 -0.75 4.34 3.81 3a1iA1 ARG 225 HB2 -0.01 0.06 0.10 -0.04 1.90 2.00 3a1iA1 ARG 225 HB3 0.03 0.04 0.01 -0.04 1.80 1.84 3a1iA1 ARG 225 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.58 3a1iA1 ARG 225 HG3 -0.07 -0.01 0.02 -0.04 1.67 1.56 3a1iA1 ARG 225 HD2 0.04 0.02 -0.06 -0.04 3.22 3.17 3a1iA1 ARG 225 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.09 3a1iA1 THR 226 H 0.01 0.05 -0.25 -0.55 8.28 7.55 3a1iA1 THR 226 HA -0.02 0.16 0.48 -0.75 4.39 4.25 3a1iA1 THR 226 HB -0.19 0.10 0.15 -0.04 4.32 4.33 3a1iA1 THR 226 HG23 0.03 -0.01 0.00 -0.04 1.22 1.19 3a1iA1 ILE 227 H -0.01 0.44 -0.20 -0.55 8.25 7.93 3a1iA1 ILE 227 HA 0.02 0.44 0.97 -0.75 4.18 4.86 3a1iA1 ILE 227 HB 0.27 0.05 0.13 -0.04 1.89 2.31 3a1iA1 ILE 227 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 3a1iA1 ILE 227 HG13 0.09 -0.07 -0.20 -0.04 1.21 0.99 3a1iA1 ILE 227 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.63 3a1iA1 ILE 227 HD13 0.04 0.01 -0.07 -0.04 0.88 0.81 3a1iA1 ASP 228 H 0.01 0.22 -0.03 -0.55 8.40 8.05 3a1iA1 ASP 228 HA -0.06 -0.03 0.53 -0.75 4.63 4.32 3a1iA1 ASP 228 HB2 -0.59 0.10 0.10 -0.04 2.71 2.28 3a1iA1 ASP 228 HB3 -1.85 0.00 -0.10 -0.04 2.70 0.71 3a1iA1 HIS 229 H 0.23 0.12 0.25 -0.55 8.41 8.47 3a1iA1 HIS 229 HA 0.10 0.17 0.87 -0.75 4.63 5.01 3a1iA1 HIS 229 HB2 0.05 -0.13 0.09 -0.04 3.26 3.24 3a1iA1 HIS 229 HB3 0.03 0.05 -0.05 -0.04 3.20 3.19 3a1iA1 HIS 229 HD2 0.02 0.15 -0.19 -0.04 6.97 6.90 3a1iA1 HIS 229 HE1 0.09 0.26 0.10 -0.04 7.75 8.16 3a1iA1 LEU 230 H 0.17 0.29 0.15 -0.55 8.37 8.44 3a1iA1 LEU 230 HA 0.10 0.20 0.96 -0.75 4.35 4.86 3a1iA1 LEU 230 HB2 0.04 0.06 -0.06 -0.04 1.64 1.64 3a1iA1 LEU 230 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 3a1iA1 LEU 230 HG -0.21 -0.07 -0.20 -0.04 1.64 1.11 3a1iA1 LEU 230 HD13 -0.20 0.06 -0.09 -0.04 0.93 0.66 3a1iA1 LEU 230 HD23 -0.10 0.00 -0.11 -0.04 0.89 0.65 3a1iA1 GLY 231 H 0.03 0.59 0.33 -0.55 8.43 8.83 3a1iA1 GLY 231 HA2 0.02 0.07 0.57 -0.51 4.01 4.15 3a1iA1 GLY 231 HA3 0.00 0.23 0.39 -0.51 4.01 4.13 3a1iA1 PRO 232 HA 0.03 0.27 0.92 -0.51 4.44 5.15 3a1iA1 PRO 232 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 3a1iA1 PRO 232 HB3 -0.02 0.00 0.02 -0.04 2.02 1.98 3a1iA1 PRO 232 HG2 0.04 -0.06 0.11 -0.04 2.03 2.08 3a1iA1 PRO 232 HG3 -0.02 0.12 0.09 -0.04 2.03 2.18 3a1iA1 PRO 232 HD2 0.07 0.29 0.30 -0.04 3.68 4.31 3a1iA1 PRO 232 HD3 0.02 0.09 0.16 -0.04 3.65 3.88 3a1iA1 ILE 233 H 0.06 0.54 0.34 -0.55 8.25 8.65 3a1iA1 ILE 233 HA 0.03 0.28 0.97 -0.75 4.18 4.70 3a1iA1 ILE 233 HB 0.03 -0.08 0.02 -0.04 1.89 1.82 3a1iA1 ILE 233 HG12 -0.00 0.12 -0.02 -0.04 1.49 1.54 3a1iA1 ILE 233 HG13 0.01 -0.08 -0.39 -0.04 1.21 0.71 3a1iA1 ILE 233 HG23 0.01 0.02 -0.23 -0.04 0.93 0.69 3a1iA1 ILE 233 HD13 -0.00 -0.04 -0.12 -0.04 0.88 0.68 3a1iA1 THR 234 H 0.05 0.64 0.23 -0.55 8.28 8.64 3a1iA1 THR 234 HA 0.11 0.30 0.99 -0.75 4.39 5.03 3a1iA1 THR 234 HB 0.20 -0.13 0.17 -0.04 4.32 4.52 3a1iA1 THR 234 HG23 0.25 -0.01 -0.42 -0.04 1.22 1.00 3a1iA1 ARG 235 H 0.05 0.21 0.26 -0.55 8.46 8.42 3a1iA1 ARG 235 HA 0.04 0.19 0.66 -0.75 4.34 4.47 3a1iA1 ARG 235 HB2 -0.01 0.11 0.20 -0.04 1.90 2.16 3a1iA1 ARG 235 HB3 0.02 -0.10 0.12 -0.04 1.80 1.80 3a1iA1 ARG 235 HG2 0.05 -0.04 0.08 -0.04 1.67 1.73 3a1iA1 ARG 235 HG3 0.05 0.10 0.13 -0.04 1.67 1.91 3a1iA1 ARG 235 HD2 -0.00 -0.10 0.07 -0.04 3.22 3.14 3a1iA1 ARG 235 HD3 0.02 0.01 0.07 -0.04 3.22 3.28 3a1iA1 THR 236 H 0.08 0.03 0.07 -0.55 8.28 7.91 3a1iA1 THR 236 HA 0.05 0.38 0.94 -0.75 4.39 5.00 3a1iA1 THR 236 HB 0.07 -0.02 0.12 -0.04 4.32 4.45 3a1iA1 THR 236 HG23 0.05 0.06 -0.18 -0.04 1.22 1.11 3a1iA1 VAL 237 H 0.05 0.31 0.12 -0.55 8.24 8.16 3a1iA1 VAL 237 HA 0.00 0.09 0.35 -0.75 4.13 3.82 3a1iA1 VAL 237 HB 0.04 0.01 0.04 -0.04 2.12 2.18 3a1iA1 VAL 237 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.82 3a1iA1 VAL 237 HG23 0.02 0.04 -0.16 -0.04 0.95 0.82 3a1iA1 HIS 238 H 0.15 0.14 -0.14 -0.55 8.41 8.02 3a1iA1 HIS 238 HA 0.02 0.12 0.35 -0.75 4.63 4.37 3a1iA1 HIS 238 HB2 0.03 0.07 0.06 -0.04 3.26 3.37 3a1iA1 HIS 238 HB3 0.04 -0.02 0.03 -0.04 3.20 3.21 3a1iA1 HIS 238 HD2 0.02 0.02 -0.02 -0.04 6.97 6.95 3a1iA1 HIS 238 HE1 0.04 0.05 -0.07 -0.04 7.75 7.73 3a1iA1 ASP 239 H 0.19 0.10 -0.28 -0.55 8.40 7.85 3a1iA1 ASP 239 HA 0.17 0.10 0.42 -0.75 4.63 4.57 3a1iA1 ASP 239 HB2 0.22 -0.04 0.14 -0.04 2.71 2.99 3a1iA1 ASP 239 HB3 0.56 0.06 0.02 -0.04 2.70 3.29 3a1iA1 ALA 240 H 0.04 0.41 -0.30 -0.55 8.40 8.01 3a1iA1 ALA 240 HA -0.01 0.01 0.29 -0.75 4.34 3.88 3a1iA1 ALA 240 HB3 -0.04 0.05 -0.01 -0.04 1.41 1.36 3a1iA1 ALA 241 H -0.11 0.55 -0.21 -0.55 8.40 8.08 3a1iA1 ALA 241 HA -0.17 -0.03 0.37 -0.75 4.34 3.75 3a1iA1 ALA 241 HB3 -0.11 0.04 0.04 -0.04 1.41 1.34 3a1iA1 LEU 242 H -0.17 0.46 -0.24 -0.55 8.37 7.87 3a1iA1 LEU 242 HA -0.09 -0.01 0.39 -0.75 4.35 3.89 3a1iA1 LEU 242 HB2 -0.20 0.03 0.08 -0.04 1.64 1.51 3a1iA1 LEU 242 HB3 -0.10 0.09 0.15 -0.04 1.64 1.73 3a1iA1 LEU 242 HG -0.09 -0.00 -0.21 -0.04 1.64 1.29 3a1iA1 LEU 242 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 3a1iA1 LEU 242 HD23 0.13 0.05 -0.01 -0.04 0.89 1.01 3a1iA1 MET 243 H -0.17 0.67 -0.11 -0.55 8.47 8.32 3a1iA1 MET 243 HA -0.23 0.04 0.33 -0.75 4.52 3.90 3a1iA1 MET 243 HB2 -0.16 0.14 0.15 -0.04 2.15 2.24 3a1iA1 MET 243 HB3 -0.12 -0.04 -0.09 -0.04 2.03 1.74 3a1iA1 MET 243 HG2 -0.43 -0.01 -0.04 -0.04 2.63 2.11 3a1iA1 MET 243 HG3 -0.78 0.04 -0.04 -0.04 2.56 1.74 3a1iA1 MET 243 HE3 -0.06 -0.01 -0.18 -0.04 2.10 1.81 3a1iA1 LEU 244 H -0.10 0.56 -0.23 -0.55 8.37 8.05 3a1iA1 LEU 244 HA -0.05 -0.02 0.35 -0.75 4.35 3.87 3a1iA1 LEU 244 HB2 -0.20 0.12 0.11 -0.04 1.64 1.63 3a1iA1 LEU 244 HB3 -0.26 0.08 0.06 -0.04 1.64 1.48 3a1iA1 LEU 244 HG -0.34 -0.03 -0.08 -0.04 1.64 1.14 3a1iA1 LEU 244 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3a1iA1 LEU 244 HD23 -0.97 -0.03 -0.07 -0.04 0.89 -0.22 3a1iA1 SER 245 H 0.05 0.47 -0.34 -0.55 8.46 8.08 3a1iA1 SER 245 HA 0.23 -0.03 0.36 -0.75 4.49 4.29 3a1iA1 SER 245 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 3a1iA1 SER 245 HB3 0.12 -0.10 0.11 -0.04 3.93 4.02 3a1iA1 VAL 246 H -0.02 0.32 -0.48 -0.55 8.24 7.52 3a1iA1 VAL 246 HA -0.00 0.12 0.70 -0.75 4.13 4.19 3a1iA1 VAL 246 HB -0.07 0.06 0.08 -0.04 2.12 2.15 3a1iA1 VAL 246 HG13 -0.03 -0.03 -0.29 -0.04 0.97 0.58 3a1iA1 VAL 246 HG23 -0.04 0.00 -0.07 -0.04 0.95 0.80 3a1iA1 ILE 247 H -0.01 0.37 0.04 -0.55 8.25 8.10 3a1iA1 ILE 247 HA 0.00 0.19 0.78 -0.75 4.18 4.39 3a1iA1 ILE 247 HB -0.00 -0.09 0.01 -0.04 1.89 1.76 3a1iA1 ILE 247 HG12 -0.02 0.23 0.01 -0.04 1.49 1.66 3a1iA1 ILE 247 HG13 0.00 0.00 -0.15 -0.04 1.21 1.02 3a1iA1 ILE 247 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.76 3a1iA1 ILE 247 HD13 -0.01 -0.04 -0.18 -0.04 0.88 0.61 3a1iA1 ALA 248 H 0.06 0.51 -0.01 -0.55 8.40 8.41 3a1iA1 ALA 248 HA 0.05 -0.01 0.31 -0.75 4.34 3.95 3a1iA1 ALA 248 HB3 0.16 -0.05 0.03 -0.04 1.41 1.51 3a1iA1 GLY 249 H 0.06 0.50 0.18 -0.55 8.43 8.63 3a1iA1 GLY 249 HA2 0.03 -0.17 0.33 -0.51 4.01 3.69 3a1iA1 GLY 249 HA3 0.03 0.26 0.91 -0.51 4.01 4.69 3a1iA1 ARG 250 H 0.00 0.12 0.10 -0.55 8.46 8.13 3a1iA1 ARG 250 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 3a1iA1 ARG 250 HB2 -0.00 0.06 0.12 -0.04 1.90 2.04 3a1iA1 ARG 250 HB3 0.00 -0.17 0.04 -0.04 1.80 1.63 3a1iA1 ARG 250 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 3a1iA1 ARG 250 HG3 -0.01 0.02 0.05 -0.04 1.67 1.68 3a1iA1 ARG 250 HD2 -0.01 -0.14 -0.01 -0.04 3.22 3.03 3a1iA1 ARG 250 HD3 -0.02 0.21 0.02 -0.04 3.22 3.39 3a1iA1 ASP 251 H 0.01 -0.09 0.28 -0.55 8.40 8.05 3a1iA1 ASP 251 HA 0.01 0.33 0.88 -0.75 4.63 5.09 3a1iA1 ASP 251 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 3a1iA1 ASP 251 HB3 0.01 0.20 -0.01 -0.04 2.70 2.86 3a1iA1 GLY 252 H 0.01 0.02 0.14 -0.55 8.43 8.06 3a1iA1 GLY 252 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 3a1iA1 GLY 252 HA3 0.02 0.17 0.43 -0.51 4.01 4.11 3a1iA1 ASN 253 H 0.02 -0.13 -0.23 -0.55 8.53 7.65 3a1iA1 ASN 253 HA 0.05 0.26 0.93 -0.75 4.76 5.24 3a1iA1 ASN 253 HB2 0.04 -0.06 -0.02 -0.04 2.88 2.80 3a1iA1 ASN 253 HB3 0.06 -0.07 0.14 -0.04 2.79 2.88 3a1iA1 ASN 253 HD21 0.03 0.05 -0.07 -0.04 7.03 6.99 3a1iA1 ASN 253 HD22 0.05 0.01 0.00 -0.04 7.74 7.75 3a1iA1 ASP 254 H 0.02 -0.04 0.09 -0.55 8.40 7.92 3a1iA1 ASP 254 HA 0.03 0.32 0.97 -0.75 4.63 5.20 3a1iA1 ASP 254 HB2 0.02 -0.10 0.12 -0.04 2.71 2.71 3a1iA1 ASP 254 HB3 -0.00 0.04 0.26 -0.04 2.70 2.96 3a1iA1 PRO 255 HA 0.04 0.08 0.29 -0.51 4.44 4.33 3a1iA1 PRO 255 HB2 0.05 -0.02 0.01 -0.04 2.28 2.29 3a1iA1 PRO 255 HB3 0.06 0.22 0.11 -0.04 2.02 2.38 3a1iA1 PRO 255 HG2 0.01 -0.04 -0.01 -0.04 2.03 1.95 3a1iA1 PRO 255 HG3 0.03 0.11 -0.00 -0.04 2.03 2.12 3a1iA1 PRO 255 HD2 0.01 -0.02 0.28 -0.04 3.68 3.91 3a1iA1 PRO 255 HD3 0.04 0.37 0.27 -0.04 3.65 4.29 3a1iA1 ARG 256 H -0.02 -0.04 -0.50 -0.55 8.46 7.34 3a1iA1 ARG 256 HA 0.06 0.11 0.41 -0.75 4.34 4.17 3a1iA1 ARG 256 HB2 -0.24 -0.10 0.01 -0.04 1.90 1.52 3a1iA1 ARG 256 HB3 -0.63 0.06 0.05 -0.04 1.80 1.24 3a1iA1 ARG 256 HG2 0.09 0.12 0.01 -0.04 1.67 1.84 3a1iA1 ARG 256 HG3 -0.04 -0.11 0.00 -0.04 1.67 1.48 3a1iA1 ARG 256 HD2 -0.16 -0.16 0.02 -0.04 3.22 2.88 3a1iA1 ARG 256 HD3 -0.27 0.18 0.08 -0.04 3.22 3.17 3a1iA1 GLN 257 H -0.04 0.38 -0.18 -0.55 8.47 8.08 3a1iA1 GLN 257 HA -0.03 0.08 0.69 -0.75 4.36 4.35 3a1iA1 GLN 257 HB2 -0.01 -0.08 0.17 -0.04 2.15 2.20 3a1iA1 GLN 257 HB3 -0.00 0.09 0.04 -0.04 2.02 2.10 3a1iA1 GLN 257 HG2 -0.08 0.19 -0.08 -0.04 2.40 2.39 3a1iA1 GLN 257 HG3 -0.05 -0.18 0.06 -0.04 2.39 2.18 3a1iA1 GLN 257 HE21 0.01 0.25 -0.36 -0.04 6.97 6.83 3a1iA1 GLN 257 HE22 -0.01 0.34 -0.63 -0.04 7.69 7.35 3a1iA1 ALA 258 H 0.06 0.15 0.20 -0.55 8.40 8.26 3a1iA1 ALA 258 HA 0.03 0.13 0.47 -0.75 4.34 4.21 3a1iA1 ALA 258 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 3a1iA1 ASP 259 H 0.01 0.14 0.17 -0.55 8.40 8.18 3a1iA1 ASP 259 HA -0.01 0.11 0.40 -0.75 4.63 4.37 3a1iA1 ASP 259 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.75 3a1iA1 ASP 259 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 3a1iA1 SER 260 H -0.03 -0.01 -0.30 -0.55 8.46 7.57 3a1iA1 SER 260 HA -0.06 0.16 0.48 -0.75 4.49 4.31 3a1iA1 SER 260 HB2 -0.09 0.02 0.07 -0.04 3.95 3.91 3a1iA1 SER 260 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 3a1iA1 VAL 261 H -0.09 0.41 -0.40 -0.55 8.24 7.62 3a1iA1 VAL 261 HA -0.42 -0.02 0.38 -0.75 4.13 3.32 3a1iA1 VAL 261 HB -0.04 0.08 0.08 -0.04 2.12 2.20 3a1iA1 VAL 261 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 3a1iA1 VAL 261 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 3a1iA1 GLU 262 H -0.22 0.22 0.24 -0.55 8.60 8.29 3a1iA1 GLU 262 HA -0.04 0.09 0.77 -0.75 4.29 4.35 3a1iA1 GLU 262 HB2 -0.09 -0.05 0.03 -0.04 2.09 1.95 3a1iA1 GLU 262 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 3a1iA1 GLU 262 HG2 -0.09 0.19 -0.57 -0.04 2.34 1.83 3a1iA1 GLU 262 HG3 -0.06 -0.07 -0.06 -0.04 2.34 2.11 3a1iA1 ALA 263 H -0.00 0.16 0.13 -0.55 8.40 8.14 3a1iA1 ALA 263 HA 0.14 -0.04 0.49 -0.75 4.34 4.18 3a1iA1 ALA 263 HB3 0.04 0.05 0.00 -0.04 1.41 1.46 3a1iA1 GLY 264 H 0.08 0.01 0.14 -0.55 8.43 8.12 3a1iA1 GLY 264 HA2 -0.15 0.21 0.68 -0.51 4.01 4.25 3a1iA1 GLY 264 HA3 -0.20 -0.04 0.34 -0.51 4.01 3.60 3a1iA1 ASP 265 H -0.28 0.19 0.09 -0.55 8.40 7.87 3a1iA1 ASP 265 HA -0.34 0.22 0.86 -0.75 4.63 4.61 3a1iA1 ASP 265 HB2 -0.13 0.12 0.05 -0.04 2.71 2.71 3a1iA1 ASP 265 HB3 -0.11 0.01 0.22 -0.04 2.70 2.77 3a1iA1 TYR 266 H -0.40 0.32 0.03 -0.55 8.29 7.69 3a1iA1 TYR 266 HA -0.03 0.14 0.65 -0.75 4.56 4.56 3a1iA1 TYR 266 HB2 -0.07 0.17 -0.01 -0.04 3.06 3.11 3a1iA1 TYR 266 HB3 -0.08 0.01 0.06 -0.04 2.98 2.93 3a1iA1 TYR 266 HD2 -0.02 0.04 -0.21 -0.04 7.15 6.91 3a1iA1 TYR 266 HE2 0.03 0.05 -0.13 -0.04 6.85 6.76 3a1iA1 LEU 267 H -0.04 -0.03 -0.19 -0.55 8.37 7.56 3a1iA1 LEU 267 HA 0.00 0.29 1.01 -0.75 4.35 4.90 3a1iA1 LEU 267 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.60 3a1iA1 LEU 267 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 3a1iA1 LEU 267 HG -0.00 -0.09 -0.35 -0.04 1.64 1.15 3a1iA1 LEU 267 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.86 3a1iA1 LEU 267 HD23 -0.18 0.02 -0.15 -0.04 0.89 0.55 3a1iA1 SER 268 H -0.02 0.03 0.00 -0.55 8.46 7.92 3a1iA1 SER 268 HA 0.01 0.11 0.34 -0.75 4.49 4.20 3a1iA1 SER 268 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.93 3a1iA1 SER 268 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.93 3a1iA1 THR 269 H 0.01 0.10 -0.30 -0.55 8.28 7.53 3a1iA1 THR 269 HA 0.02 0.23 0.86 -0.75 4.39 4.75 3a1iA1 THR 269 HB 0.02 0.05 0.12 -0.04 4.32 4.46 3a1iA1 THR 269 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 3a1iA1 LEU 270 H 0.03 0.40 -0.52 -0.55 8.37 7.73 3a1iA1 LEU 270 HA 0.03 0.06 0.31 -0.75 4.35 3.99 3a1iA1 LEU 270 HB2 0.03 0.12 0.13 -0.04 1.64 1.88 3a1iA1 LEU 270 HB3 0.07 0.04 0.05 -0.04 1.64 1.75 3a1iA1 LEU 270 HG 0.06 0.01 -0.18 -0.04 1.64 1.49 3a1iA1 LEU 270 HD13 0.01 0.03 -0.13 -0.04 0.93 0.79 3a1iA1 LEU 270 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.84 3a1iA1 ASP 271 H 0.04 0.10 -0.29 -0.55 8.40 7.70 3a1iA1 ASP 271 HA 0.04 0.25 0.79 -0.75 4.63 4.95 3a1iA1 ASP 271 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.69 3a1iA1 ASP 271 HB3 0.03 0.00 0.09 -0.04 2.70 2.78 3a1iA1 SER 272 H 0.03 0.20 -0.44 -0.55 8.46 7.70 3a1iA1 SER 272 HA 0.02 -0.02 0.40 -0.75 4.49 4.14 3a1iA1 SER 272 HB2 0.02 0.12 0.01 -0.04 3.95 4.07 3a1iA1 SER 272 HB3 0.02 0.00 0.08 -0.04 3.93 3.98 3a1iA1 ASP 273 H 0.02 0.02 0.16 -0.55 8.40 8.05 3a1iA1 ASP 273 HA 0.02 0.13 0.47 -0.75 4.63 4.50 3a1iA1 ASP 273 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 3a1iA1 ASP 273 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 3a1iA1 VAL 274 H 0.03 0.20 0.12 -0.55 8.24 8.04 3a1iA1 VAL 274 HA 0.03 0.19 0.71 -0.75 4.13 4.30 3a1iA1 VAL 274 HB 0.03 -0.06 0.11 -0.04 2.12 2.15 3a1iA1 VAL 274 HG13 0.03 0.03 -0.15 -0.04 0.97 0.84 3a1iA1 VAL 274 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 3a1iA1 ASP 275 H 0.02 -0.00 -0.36 -0.55 8.40 7.52 3a1iA1 ASP 275 HA 0.02 0.11 0.45 -0.75 4.63 4.46 3a1iA1 ASP 275 HB2 0.02 -0.08 0.10 -0.04 2.71 2.70 3a1iA1 ASP 275 HB3 0.01 -0.02 0.02 -0.04 2.70 2.68 3a1iA1 GLY 276 H 0.02 0.87 0.33 -0.55 8.43 9.11 3a1iA1 GLY 276 HA2 0.01 -0.03 0.39 -0.51 4.01 3.88 3a1iA1 GLY 276 HA3 0.01 0.09 0.69 -0.51 4.01 4.29 3a1iA1 LEU 277 H 0.03 0.51 -0.23 -0.55 8.37 8.12 3a1iA1 LEU 277 HA 0.02 0.03 0.53 -0.75 4.35 4.18 3a1iA1 LEU 277 HB2 0.03 0.12 0.10 -0.04 1.64 1.85 3a1iA1 LEU 277 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.53 3a1iA1 LEU 277 HG 0.02 0.03 -0.11 -0.04 1.64 1.55 3a1iA1 LEU 277 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3a1iA1 LEU 277 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3a1iA1 ARG 278 H 0.04 0.10 0.25 -0.55 8.46 8.30 3a1iA1 ARG 278 HA 0.09 0.26 0.88 -0.75 4.34 4.82 3a1iA1 ARG 278 HB2 0.00 -0.17 0.28 -0.04 1.90 1.97 3a1iA1 ARG 278 HB3 0.01 0.09 0.13 -0.04 1.80 1.98 3a1iA1 ARG 278 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.61 3a1iA1 ARG 278 HG3 -0.02 0.07 0.05 -0.04 1.67 1.73 3a1iA1 ARG 278 HD2 -0.09 -0.05 0.03 -0.04 3.22 3.07 3a1iA1 ARG 278 HD3 -0.23 0.31 0.08 -0.04 3.22 3.34 3a1iA1 ILE 279 H 0.16 0.76 0.39 -0.55 8.25 9.00 3a1iA1 ILE 279 HA 0.06 0.15 0.98 -0.75 4.18 4.62 3a1iA1 ILE 279 HB 0.01 0.01 0.08 -0.04 1.89 1.95 3a1iA1 ILE 279 HG12 0.00 -0.02 -0.17 -0.04 1.49 1.26 3a1iA1 ILE 279 HG13 0.04 0.00 -0.41 -0.04 1.21 0.81 3a1iA1 ILE 279 HG23 -0.09 -0.01 -0.23 -0.04 0.93 0.56 3a1iA1 ILE 279 HD13 0.00 0.00 -0.13 -0.04 0.88 0.72 3a1iA1 GLY 280 H -0.12 0.69 0.33 -0.55 8.43 8.78 3a1iA1 GLY 280 HA2 -0.91 0.33 0.93 -0.51 4.01 3.85 3a1iA1 GLY 280 HA3 -1.07 -0.02 0.30 -0.51 4.01 2.70 3a1iA1 ILE 281 H -0.31 0.64 0.26 -0.55 8.25 8.29 3a1iA1 ILE 281 HA -0.11 0.24 0.75 -0.75 4.18 4.30 3a1iA1 ILE 281 HB -0.23 -0.11 0.05 -0.04 1.89 1.57 3a1iA1 ILE 281 HG12 -0.21 0.04 -0.14 -0.04 1.49 1.14 3a1iA1 ILE 281 HG13 -0.24 0.04 -0.20 -0.04 1.21 0.77 3a1iA1 ILE 281 HG23 -0.31 -0.00 -0.19 -0.04 0.93 0.39 3a1iA1 ILE 281 HD13 -0.61 -0.01 -0.16 -0.04 0.88 0.06 3a1iA1 VAL 282 H -0.02 0.56 0.28 -0.55 8.24 8.51 3a1iA1 VAL 282 HA -0.06 0.16 0.61 -0.75 4.13 4.08 3a1iA1 VAL 282 HB -0.07 0.05 0.12 -0.04 2.12 2.18 3a1iA1 VAL 282 HG13 -0.09 -0.06 -0.09 -0.04 0.97 0.69 3a1iA1 VAL 282 HG23 -0.06 0.05 -0.02 -0.04 0.95 0.88 3a1iA1 ARG 283 H -0.01 0.54 0.38 -0.55 8.46 8.81 3a1iA1 ARG 283 HA -0.00 0.10 0.37 -0.75 4.34 4.05 3a1iA1 ARG 283 HB2 0.01 -0.10 0.15 -0.04 1.90 1.93 3a1iA1 ARG 283 HB3 0.02 0.03 -0.02 -0.04 1.80 1.78 3a1iA1 ARG 283 HG2 -0.08 0.02 0.01 -0.04 1.67 1.58 3a1iA1 ARG 283 HG3 -0.06 0.08 0.06 -0.04 1.67 1.71 3a1iA1 ARG 283 HD2 -0.01 -0.06 -0.19 -0.04 3.22 2.93 3a1iA1 ARG 283 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11 3a1iA1 GLU 284 H 0.07 0.03 -0.07 -0.55 8.60 8.08 3a1iA1 GLU 284 HA 0.14 0.14 0.34 -0.75 4.29 4.16 3a1iA1 GLU 284 HB2 0.14 0.02 0.01 -0.04 2.09 2.22 3a1iA1 GLU 284 HB3 0.17 0.02 0.08 -0.04 1.99 2.22 3a1iA1 GLU 284 HG2 0.02 -0.02 0.01 -0.04 2.34 2.32 3a1iA1 GLU 284 HG3 0.04 0.07 0.01 -0.04 2.34 2.42 3a1iA1 GLY 285 H 0.17 0.36 -0.91 -0.55 8.43 7.50 3a1iA1 GLY 285 HA2 0.14 0.08 0.57 -0.51 4.01 4.29 3a1iA1 GLY 285 HA3 -0.14 0.03 0.26 -0.51 4.01 3.66 3a1iA1 PHE 286 H 0.28 0.60 -0.13 -0.55 8.34 8.54 3a1iA1 PHE 286 HA -0.24 0.14 0.93 -0.75 4.62 4.70 3a1iA1 PHE 286 HB2 -0.05 0.07 0.03 -0.04 3.15 3.16 3a1iA1 PHE 286 HB3 -0.07 -0.12 0.06 -0.04 3.06 2.89 3a1iA1 PHE 286 HD2 -0.08 0.00 -0.03 -0.04 7.28 7.13 3a1iA1 PHE 286 HE2 -0.11 0.07 -0.03 -0.04 7.38 7.27 3a1iA1 PHE 286 HZ -0.15 0.01 -0.17 -0.04 7.32 6.98 3a1iA1 GLY 287 H 0.03 0.07 0.08 -0.55 8.43 8.07 3a1iA1 GLY 287 HA2 0.04 0.01 0.25 -0.51 4.01 3.80 3a1iA1 GLY 287 HA3 0.08 0.04 0.30 -0.51 4.01 3.92 3a1iA1 HIS 288 H -0.08 0.03 -0.24 -0.55 8.41 7.57 3a1iA1 HIS 288 HA -0.01 0.11 0.45 -0.75 4.63 4.43 3a1iA1 HIS 288 HB2 -0.03 0.11 -0.10 -0.04 3.26 3.20 3a1iA1 HIS 288 HB3 -0.05 -0.10 0.03 -0.04 3.20 3.04 3a1iA1 HIS 288 HD2 0.00 0.10 -0.43 -0.04 6.97 6.60 3a1iA1 HIS 288 HE1 -0.10 -0.05 -0.14 -0.04 7.75 7.42 3a1iA1 ALA 289 H 0.06 0.11 0.12 -0.55 8.40 8.14 3a1iA1 ALA 289 HA 0.04 0.09 0.35 -0.75 4.34 4.06 3a1iA1 ALA 289 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 3a1iA1 VAL 290 H 0.07 0.04 -0.24 -0.55 8.24 7.57 3a1iA1 VAL 290 HA 0.06 0.14 0.76 -0.75 4.13 4.33 3a1iA1 VAL 290 HB 0.08 0.00 0.18 -0.04 2.12 2.34 3a1iA1 VAL 290 HG13 0.14 0.00 -0.09 -0.04 0.97 0.98 3a1iA1 VAL 290 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 3a1iA1 SER 291 H 0.07 0.35 0.14 -0.55 8.46 8.47 3a1iA1 SER 291 HA 0.24 0.07 0.36 -0.75 4.49 4.41 3a1iA1 SER 291 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.95 3a1iA1 SER 291 HB3 0.02 0.15 -0.07 -0.04 3.93 4.00 3a1iA1 GLN 292 H 0.10 0.80 0.33 -0.55 8.47 9.15 3a1iA1 GLN 292 HA 0.04 0.22 0.97 -0.75 4.36 4.84 3a1iA1 GLN 292 HB2 0.10 0.05 0.34 -0.04 2.15 2.59 3a1iA1 GLN 292 HB3 0.04 -0.10 0.14 -0.04 2.02 2.06 3a1iA1 GLN 292 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 3a1iA1 GLN 292 HG3 0.08 -0.00 -0.14 -0.04 2.39 2.28 3a1iA1 GLN 292 HE21 -0.01 0.11 -0.02 -0.04 6.97 7.01 3a1iA1 GLN 292 HE22 -0.11 0.01 -0.03 -0.04 7.69 7.52 3a1iA1 PRO 293 HA 0.03 0.01 0.41 -0.51 4.44 4.38 3a1iA1 PRO 293 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 3a1iA1 PRO 293 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 3a1iA1 PRO 293 HG2 0.02 0.08 0.07 -0.04 2.03 2.16 3a1iA1 PRO 293 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 3a1iA1 PRO 293 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 3a1iA1 PRO 293 HD3 0.03 0.43 0.10 -0.04 3.65 4.17 3a1iA1 GLU 294 H 0.02 0.14 -0.24 -0.55 8.60 7.98 3a1iA1 GLU 294 HA 0.02 0.07 0.38 -0.75 4.29 4.01 3a1iA1 GLU 294 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 3a1iA1 GLU 294 HB3 0.02 0.05 -0.04 -0.04 1.99 1.98 3a1iA1 GLU 294 HG2 0.02 0.02 0.04 -0.04 2.34 2.37 3a1iA1 GLU 294 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 3a1iA1 VAL 295 H 0.02 0.29 -0.21 -0.55 8.24 7.79 3a1iA1 VAL 295 HA 0.01 0.07 0.35 -0.75 4.13 3.80 3a1iA1 VAL 295 HB -0.00 0.18 0.08 -0.04 2.12 2.33 3a1iA1 VAL 295 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.71 3a1iA1 VAL 295 HG23 0.05 -0.05 -0.02 -0.04 0.95 0.89 3a1iA1 ASP 296 H 0.01 0.27 -0.04 -0.55 8.40 8.09 3a1iA1 ASP 296 HA -0.02 0.07 0.39 -0.75 4.63 4.32 3a1iA1 ASP 296 HB2 0.07 0.04 0.15 -0.04 2.71 2.93 3a1iA1 ASP 296 HB3 0.28 -0.00 0.03 -0.04 2.70 2.97 3a1iA1 ASP 297 H 0.05 0.63 -0.17 -0.55 8.40 8.36 3a1iA1 ASP 297 HA 0.07 0.01 0.44 -0.75 4.63 4.39 3a1iA1 ASP 297 HB2 0.03 0.10 0.10 -0.04 2.71 2.91 3a1iA1 ASP 297 HB3 0.03 -0.03 0.01 -0.04 2.70 2.68 3a1iA1 ALA 298 H 0.04 0.51 -0.13 -0.55 8.40 8.27 3a1iA1 ALA 298 HA 0.05 0.02 0.41 -0.75 4.34 4.06 3a1iA1 ALA 298 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 3a1iA1 VAL 299 H 0.04 0.50 -0.18 -0.55 8.24 8.04 3a1iA1 VAL 299 HA -0.01 0.08 0.33 -0.75 4.13 3.78 3a1iA1 VAL 299 HB 0.00 0.07 0.05 -0.04 2.12 2.21 3a1iA1 VAL 299 HG13 -0.10 -0.03 -0.24 -0.04 0.97 0.56 3a1iA1 VAL 299 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.78 3a1iA1 ARG 300 H 0.16 0.52 -0.21 -0.55 8.46 8.38 3a1iA1 ARG 300 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 3a1iA1 ARG 300 HB2 0.00 0.02 0.08 -0.04 1.90 1.97 3a1iA1 ARG 300 HB3 0.06 0.05 0.21 -0.04 1.80 2.08 3a1iA1 ARG 300 HG2 0.09 0.01 -0.23 -0.04 1.67 1.50 3a1iA1 ARG 300 HG3 -0.15 -0.04 -0.03 -0.04 1.67 1.41 3a1iA1 ARG 300 HD2 -0.10 -0.01 -0.06 -0.04 3.22 3.01 3a1iA1 ARG 300 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 3a1iA1 ALA 301 H 0.07 0.74 -0.13 -0.55 8.40 8.53 3a1iA1 ALA 301 HA 0.13 -0.03 0.42 -0.75 4.34 4.10 3a1iA1 ALA 301 HB3 0.06 0.02 0.10 -0.04 1.41 1.56 3a1iA1 ALA 302 H 0.06 0.56 -0.17 -0.55 8.40 8.30 3a1iA1 ALA 302 HA 0.17 0.01 0.37 -0.75 4.34 4.14 3a1iA1 ALA 302 HB3 0.05 0.05 0.11 -0.04 1.41 1.57 3a1iA1 ALA 303 H -0.06 0.56 -0.28 -0.55 8.40 8.07 3a1iA1 ALA 303 HA -0.18 0.02 0.32 -0.75 4.34 3.75 3a1iA1 ALA 303 HB3 -0.20 0.01 -0.02 -0.04 1.41 1.16 3a1iA1 HIS 304 H -0.03 0.46 -0.18 -0.55 8.41 8.11 3a1iA1 HIS 304 HA -0.01 0.02 0.43 -0.75 4.63 4.32 3a1iA1 HIS 304 HB2 -0.00 0.13 0.15 -0.04 3.26 3.51 3a1iA1 HIS 304 HB3 -0.00 -0.07 0.02 -0.04 3.20 3.10 3a1iA1 HIS 304 HD2 -0.05 0.05 -0.12 -0.04 6.97 6.80 3a1iA1 HIS 304 HE1 -0.06 -0.04 -0.08 -0.04 7.75 7.53 3a1iA1 SER 305 H 0.11 0.56 -0.20 -0.55 8.46 8.38 3a1iA1 SER 305 HA 0.09 -0.04 0.37 -0.75 4.49 4.15 3a1iA1 SER 305 HB2 0.10 -0.06 0.08 -0.04 3.95 4.03 3a1iA1 SER 305 HB3 0.11 0.04 0.09 -0.04 3.93 4.13 3a1iA1 LEU 306 H 0.07 0.41 -0.68 -0.55 8.37 7.62 3a1iA1 LEU 306 HA 0.10 0.05 0.32 -0.75 4.35 4.06 3a1iA1 LEU 306 HB2 0.03 0.17 -0.01 -0.04 1.64 1.78 3a1iA1 LEU 306 HB3 0.05 -0.10 0.01 -0.04 1.64 1.57 3a1iA1 LEU 306 HG 0.07 0.16 0.01 -0.04 1.64 1.84 3a1iA1 LEU 306 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.76 3a1iA1 LEU 306 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.98 3a1iA1 THR 307 H 0.07 0.57 -0.42 -0.55 8.28 7.95 3a1iA1 THR 307 HA 0.05 0.35 0.58 -0.75 4.39 4.61 3a1iA1 THR 307 HB 0.04 -0.08 0.11 -0.04 4.32 4.35 3a1iA1 THR 307 HG23 0.08 0.06 0.14 -0.04 1.22 1.45 3a1iA1 GLU 308 H 0.06 0.61 -0.19 -0.55 8.60 8.53 3a1iA1 GLU 308 HA 0.03 -0.01 0.38 -0.75 4.29 3.94 3a1iA1 GLU 308 HB2 0.05 0.23 0.13 -0.04 2.09 2.45 3a1iA1 GLU 308 HB3 0.03 -0.06 0.10 -0.04 1.99 2.03 3a1iA1 GLU 308 HG2 0.03 -0.08 0.07 -0.04 2.34 2.32 3a1iA1 GLU 308 HG3 0.04 -0.05 0.12 -0.04 2.34 2.42 3a1iA1 ILE 309 H 0.05 0.33 -0.74 -0.55 8.25 7.34 3a1iA1 ILE 309 HA 0.03 0.22 0.96 -0.75 4.18 4.64 3a1iA1 ILE 309 HB 0.03 -0.10 0.17 -0.04 1.89 1.94 3a1iA1 ILE 309 HG12 0.06 0.04 -0.01 -0.04 1.49 1.54 3a1iA1 ILE 309 HG13 0.05 -0.01 -0.10 -0.04 1.21 1.10 3a1iA1 ILE 309 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 3a1iA1 ILE 309 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.82 3a1iA1 GLY 310 H 0.03 0.56 -0.12 -0.55 8.43 8.36 3a1iA1 GLY 310 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 3a1iA1 GLY 310 HA3 0.02 -0.00 0.57 -0.51 4.01 4.09 3a1iA1 CYS 311 H 0.04 0.32 -0.03 -0.55 8.50 8.28 3a1iA1 CYS 311 HA 0.04 0.12 0.73 -0.75 4.58 4.71 3a1iA1 CYS 311 HB2 0.04 0.01 -0.27 -0.04 2.97 2.71 3a1iA1 CYS 311 HB3 0.04 0.04 -0.12 -0.04 2.97 2.89 3a1iA1 THR 312 H 0.05 0.47 0.16 -0.55 8.28 8.41 3a1iA1 THR 312 HA 0.05 0.09 0.75 -0.75 4.39 4.52 3a1iA1 THR 312 HB 0.05 -0.02 0.02 -0.04 4.32 4.33 3a1iA1 THR 312 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 3a1iA1 VAL 313 H 0.08 0.19 0.13 -0.55 8.24 8.10 3a1iA1 VAL 313 HA 0.07 0.31 1.13 -0.75 4.13 4.89 3a1iA1 VAL 313 HB 0.13 -0.05 0.13 -0.04 2.12 2.29 3a1iA1 VAL 313 HG13 -0.16 -0.01 -0.26 -0.04 0.97 0.50 3a1iA1 VAL 313 HG23 0.03 0.05 -0.23 -0.04 0.95 0.76 3a1iA1 GLU 314 H 0.10 0.60 0.32 -0.55 8.60 9.08 3a1iA1 GLU 314 HA 0.09 0.12 0.89 -0.75 4.29 4.63 3a1iA1 GLU 314 HB2 0.39 0.03 -0.04 -0.04 2.09 2.43 3a1iA1 GLU 314 HB3 0.15 -0.02 0.12 -0.04 1.99 2.19 3a1iA1 GLU 314 HG2 0.11 0.09 -0.29 -0.04 2.34 2.22 3a1iA1 GLU 314 HG3 0.21 -0.03 -0.39 -0.04 2.34 2.08 3a1iA1 GLU 315 H 0.02 0.10 0.19 -0.55 8.60 8.36 3a1iA1 GLU 315 HA -0.16 0.19 0.80 -0.75 4.29 4.36 3a1iA1 GLU 315 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 3a1iA1 GLU 315 HB3 -0.08 -0.01 0.09 -0.04 1.99 1.95 3a1iA1 GLU 315 HG2 -0.16 0.05 0.00 -0.04 2.34 2.20 3a1iA1 GLU 315 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3a1iA1 VAL 316 H -0.14 0.65 0.34 -0.55 8.24 8.55 3a1iA1 VAL 316 HA 0.02 0.13 0.72 -0.75 4.13 4.23 3a1iA1 VAL 316 HB -0.21 0.12 -0.22 -0.04 2.12 1.76 3a1iA1 VAL 316 HG13 -0.27 -0.02 -0.28 -0.04 0.97 0.36 3a1iA1 VAL 316 HG23 0.12 0.02 -0.05 -0.04 0.95 1.00 3a1iA1 ASN 317 H 0.04 0.23 0.15 -0.55 8.53 8.40 3a1iA1 ASN 317 HA 0.02 0.00 0.91 -0.75 4.76 4.94 3a1iA1 ASN 317 HB2 0.04 0.05 0.17 -0.04 2.88 3.09 3a1iA1 ASN 317 HB3 0.04 0.00 -0.00 -0.04 2.79 2.79 3a1iA1 ASN 317 HD21 0.02 0.05 -0.03 -0.04 7.03 7.03 3a1iA1 ASN 317 HD22 0.02 -0.07 0.03 -0.04 7.74 7.68 3a1iA1 ILE 318 H 0.04 0.10 0.02 -0.55 8.25 7.87 3a1iA1 ILE 318 HA 0.06 0.27 0.79 -0.75 4.18 4.55 3a1iA1 ILE 318 HB 0.08 -0.05 0.14 -0.04 1.89 2.02 3a1iA1 ILE 318 HG12 0.06 0.16 -0.13 -0.04 1.49 1.54 3a1iA1 ILE 318 HG13 0.03 -0.08 -0.53 -0.04 1.21 0.59 3a1iA1 ILE 318 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.69 3a1iA1 ILE 318 HD13 0.16 0.02 -0.09 -0.04 0.88 0.93 3a1iA1 PRO 319 HA -0.06 0.08 0.50 -0.51 4.44 4.45 3a1iA1 PRO 319 HB2 0.10 0.05 0.04 -0.04 2.28 2.42 3a1iA1 PRO 319 HB3 -0.06 0.06 0.09 -0.04 2.02 2.08 3a1iA1 PRO 319 HG2 0.09 0.11 0.03 -0.04 2.03 2.22 3a1iA1 PRO 319 HG3 0.03 0.03 0.03 -0.04 2.03 2.09 3a1iA1 PRO 319 HD2 0.14 0.17 0.10 -0.04 3.68 4.05 3a1iA1 PRO 319 HD3 0.07 0.13 -0.38 -0.04 3.65 3.43 3a1iA1 TRP 320 H 0.31 0.19 -0.26 -0.55 7.97 7.67 3a1iA1 TRP 320 HA 0.02 0.03 0.41 -0.75 4.62 4.32 3a1iA1 TRP 320 HB2 -0.13 0.04 0.04 -0.04 3.23 3.14 3a1iA1 TRP 320 HB3 -0.11 0.04 0.07 -0.04 3.23 3.20 3a1iA1 TRP 320 HD1 0.06 -0.04 -0.01 -0.04 7.22 7.19 3a1iA1 TRP 320 HE1 0.05 0.02 -0.03 -0.04 10.20 10.21 3a1iA1 TRP 320 HE3 0.02 -0.05 -0.05 -0.04 7.59 7.48 3a1iA1 TRP 320 HZ2 -0.06 0.02 -0.02 -0.04 7.44 7.33 3a1iA1 TRP 320 HZ3 -0.02 0.07 -0.05 -0.04 7.13 7.08 3a1iA1 TRP 320 HH2 -0.07 0.04 -0.01 -0.04 7.19 7.11 3a1iA1 HIS 321 H 0.08 0.50 -0.62 -0.55 8.41 7.83 3a1iA1 HIS 321 HA 0.04 0.08 0.38 -0.75 4.63 4.37 3a1iA1 HIS 321 HB2 0.10 -0.02 0.07 -0.04 3.26 3.37 3a1iA1 HIS 321 HB3 0.01 0.01 0.08 -0.04 3.20 3.26 3a1iA1 HIS 321 HD2 0.04 0.09 -0.37 -0.04 6.97 6.69 3a1iA1 HIS 321 HE1 -0.12 0.19 0.05 -0.04 7.75 7.83 3a1iA1 LEU 322 H -0.14 0.34 -0.06 -0.55 8.37 7.97 3a1iA1 LEU 322 HA -0.24 0.15 0.53 -0.75 4.35 4.04 3a1iA1 LEU 322 HB2 -0.30 0.05 0.13 -0.04 1.64 1.49 3a1iA1 LEU 322 HB3 -0.12 -0.03 0.06 -0.04 1.64 1.51 3a1iA1 LEU 322 HG -0.08 -0.04 0.10 -0.04 1.64 1.58 3a1iA1 LEU 322 HD13 -0.10 -0.00 0.04 -0.04 0.93 0.83 3a1iA1 LEU 322 HD23 -0.20 0.04 -0.01 -0.04 0.89 0.68 3a1iA1 HIS 323 H -0.36 0.18 -0.17 -0.55 8.41 7.51 3a1iA1 HIS 323 HA -0.05 0.04 0.41 -0.75 4.63 4.28 3a1iA1 HIS 323 HB2 -0.48 0.09 0.12 -0.04 3.26 2.94 3a1iA1 HIS 323 HB3 -0.58 -0.00 0.01 -0.04 3.20 2.58 3a1iA1 HIS 323 HD2 -0.23 -0.00 -0.04 -0.04 6.97 6.65 3a1iA1 HIS 323 HE1 -0.43 -0.01 -0.08 -0.04 7.75 7.19 3a1iA1 ALA 324 H 0.07 0.65 -0.17 -0.55 8.40 8.41 3a1iA1 ALA 324 HA 0.16 -0.02 0.34 -0.75 4.34 4.06 3a1iA1 ALA 324 HB3 0.10 0.07 0.11 -0.04 1.41 1.65 3a1iA1 PHE 325 H -0.00 0.34 -0.46 -0.55 8.34 7.66 3a1iA1 PHE 325 HA -0.12 0.03 0.38 -0.75 4.62 4.16 3a1iA1 PHE 325 HB2 -0.33 0.17 0.17 -0.04 3.15 3.11 3a1iA1 PHE 325 HB3 -0.41 0.18 0.16 -0.04 3.06 2.95 3a1iA1 PHE 325 HD2 -0.63 0.05 -0.03 -0.04 7.28 6.63 3a1iA1 PHE 325 HE2 -0.11 -0.02 -0.06 -0.04 7.38 7.15 3a1iA1 PHE 325 HZ 0.08 0.01 -0.03 -0.04 7.32 7.33 3a1iA1 HIS 326 H -0.11 0.38 -0.10 -0.55 8.41 8.04 3a1iA1 HIS 326 HA -0.31 0.01 0.47 -0.75 4.63 4.04 3a1iA1 HIS 326 HB2 -0.03 0.14 0.14 -0.04 3.26 3.46 3a1iA1 HIS 326 HB3 -0.06 -0.05 0.04 -0.04 3.20 3.09 3a1iA1 HIS 326 HD2 0.06 0.05 0.03 -0.04 6.97 7.08 3a1iA1 HIS 326 HE1 0.21 -0.02 -0.01 -0.04 7.75 7.89 3a1iA1 ILE 327 H 0.05 0.46 -0.19 -0.55 8.25 8.02 3a1iA1 ILE 327 HA -0.02 -0.00 0.44 -0.75 4.18 3.85 3a1iA1 ILE 327 HB 0.10 0.11 0.12 -0.04 1.89 2.17 3a1iA1 ILE 327 HG12 0.04 -0.02 -0.00 -0.04 1.49 1.47 3a1iA1 ILE 327 HG13 0.04 0.04 -0.03 -0.04 1.21 1.22 3a1iA1 ILE 327 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 3a1iA1 ILE 327 HD13 0.25 -0.02 -0.17 -0.04 0.88 0.90 3a1iA1 TRP 328 H 0.14 0.63 -0.15 -0.55 7.97 8.04 3a1iA1 TRP 328 HA -0.08 0.02 0.38 -0.75 4.62 4.18 3a1iA1 TRP 328 HB2 -0.09 0.05 0.03 -0.04 3.23 3.18 3a1iA1 TRP 328 HB3 -0.22 0.18 0.16 -0.04 3.23 3.31 3a1iA1 TRP 328 HD1 -0.04 -0.00 0.00 -0.04 7.22 7.13 3a1iA1 TRP 328 HE1 -0.05 0.46 0.13 -0.04 10.20 10.70 3a1iA1 TRP 328 HE3 -0.38 0.12 -0.06 -0.04 7.59 7.23 3a1iA1 TRP 328 HZ2 -0.19 -0.08 -0.19 -0.04 7.44 6.94 3a1iA1 TRP 328 HZ3 0.04 -0.01 -0.04 -0.04 7.13 7.08 3a1iA1 TRP 328 HH2 -0.09 -0.04 -0.08 -0.04 7.19 6.94 3a1iA1 ASN 329 H -0.03 0.61 -0.12 -0.55 8.53 8.44 3a1iA1 ASN 329 HA -0.54 -0.02 0.30 -0.75 4.76 3.74 3a1iA1 ASN 329 HB2 -0.43 0.16 0.14 -0.04 2.88 2.71 3a1iA1 ASN 329 HB3 -0.14 0.07 0.06 -0.04 2.79 2.75 3a1iA1 ASN 329 HD21 0.12 -0.03 -0.04 -0.04 7.03 7.04 3a1iA1 ASN 329 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 3a1iA1 VAL 330 H -0.13 0.50 -0.31 -0.55 8.24 7.74 3a1iA1 VAL 330 HA -0.08 -0.01 0.44 -0.75 4.13 3.73 3a1iA1 VAL 330 HB -0.11 0.15 0.15 -0.04 2.12 2.28 3a1iA1 VAL 330 HG13 -0.05 0.00 -0.26 -0.04 0.97 0.62 3a1iA1 VAL 330 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 3a1iA1 ILE 331 H -0.21 0.58 -0.03 -0.55 8.25 8.03 3a1iA1 ILE 331 HA -0.03 -0.05 0.42 -0.75 4.18 3.77 3a1iA1 ILE 331 HB -0.25 0.15 0.18 -0.04 1.89 1.93 3a1iA1 ILE 331 HG12 -0.61 -0.04 0.03 -0.04 1.49 0.83 3a1iA1 ILE 331 HG13 -0.32 -0.04 0.07 -0.04 1.21 0.88 3a1iA1 ILE 331 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 3a1iA1 ILE 331 HD13 -0.16 0.02 -0.13 -0.04 0.88 0.56 3a1iA1 ALA 332 H -0.62 0.84 -0.13 -0.55 8.40 7.94 3a1iA1 ALA 332 HA -0.22 0.00 0.40 -0.75 4.34 3.77 3a1iA1 ALA 332 HB3 -1.07 0.01 -0.02 -0.04 1.41 0.29 3a1iA1 THR 333 H -0.20 0.51 -0.23 -0.55 8.28 7.81 3a1iA1 THR 333 HA -0.11 0.05 0.59 -0.75 4.39 4.16 3a1iA1 THR 333 HB -0.06 0.01 0.20 -0.04 4.32 4.42 3a1iA1 THR 333 HG23 -0.04 -0.03 -0.11 -0.04 1.22 1.00 3a1iA1 ASP 334 H -0.01 0.63 0.17 -0.55 8.40 8.64 3a1iA1 ASP 334 HA -0.02 0.04 0.57 -0.75 4.63 4.47 3a1iA1 ASP 334 HB2 0.16 0.17 0.16 -0.04 2.71 3.16 3a1iA1 ASP 334 HB3 -0.04 0.01 -0.04 -0.04 2.70 2.59 3a1iA1 GLY 335 H 0.09 0.40 -0.07 -0.55 8.43 8.30 3a1iA1 GLY 335 HA2 -0.21 -0.01 0.39 -0.51 4.01 3.67 3a1iA1 GLY 335 HA3 0.03 0.19 0.35 -0.51 4.01 4.08 3a1iA1 GLY 336 H 0.01 0.33 -0.46 -0.55 8.43 7.76 3a1iA1 GLY 336 HA2 0.07 0.17 0.44 -0.51 4.01 4.18 3a1iA1 GLY 336 HA3 0.07 0.18 0.31 -0.51 4.01 4.07 3a1iA1 ALA 337 H 0.00 0.49 -0.21 -0.55 8.40 8.14 3a1iA1 ALA 337 HA 0.03 -0.01 0.42 -0.75 4.34 4.02 3a1iA1 ALA 337 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 3a1iA1 TYR 338 H 0.11 0.50 -0.19 -0.55 8.29 8.16 3a1iA1 TYR 338 HA -0.03 0.01 0.40 -0.75 4.56 4.19 3a1iA1 TYR 338 HB2 -0.12 0.03 0.10 -0.04 3.06 3.03 3a1iA1 TYR 338 HB3 -0.14 0.05 0.15 -0.04 2.98 2.99 3a1iA1 TYR 338 HD2 -0.10 -0.01 -0.07 -0.04 7.15 6.94 3a1iA1 TYR 338 HE2 -0.05 0.01 -0.05 -0.04 6.85 6.72 3a1iA1 GLN 339 H 0.09 0.67 -0.07 -0.55 8.47 8.61 3a1iA1 GLN 339 HA -0.10 0.07 0.61 -0.75 4.36 4.19 3a1iA1 GLN 339 HB2 0.06 -0.08 0.02 -0.04 2.15 2.11 3a1iA1 GLN 339 HB3 0.02 0.15 0.18 -0.04 2.02 2.33 3a1iA1 GLN 339 HG2 -0.08 0.20 -0.57 -0.04 2.40 1.91 3a1iA1 GLN 339 HG3 -0.04 -0.04 -0.35 -0.04 2.39 1.92 3a1iA1 GLN 339 HE21 -0.12 -0.20 -0.11 -0.04 6.97 6.49 3a1iA1 GLN 339 HE22 -0.18 0.42 -0.18 -0.04 7.69 7.70 3a1iA1 MET 340 H 0.04 0.36 0.18 -0.55 8.47 8.50 3a1iA1 MET 340 HA -0.00 -0.01 0.34 -0.75 4.52 4.09 3a1iA1 MET 340 HB2 0.09 0.09 0.29 -0.04 2.15 2.58 3a1iA1 MET 340 HB3 0.13 0.12 0.18 -0.04 2.03 2.42 3a1iA1 MET 340 HG2 0.33 -0.06 -0.13 -0.04 2.63 2.73 3a1iA1 MET 340 HG3 0.28 0.12 0.13 -0.04 2.56 3.05 3a1iA1 MET 340 HE3 0.19 -0.03 -0.05 -0.04 2.10 2.17 3a1iA1 LEU 341 H 0.08 0.31 -0.26 -0.55 8.37 7.96 3a1iA1 LEU 341 HA 0.21 0.15 0.82 -0.75 4.35 4.77 3a1iA1 LEU 341 HB2 0.04 0.17 0.25 -0.04 1.64 2.06 3a1iA1 LEU 341 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 3a1iA1 LEU 341 HG 0.09 0.03 -0.07 -0.04 1.64 1.65 3a1iA1 LEU 341 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3a1iA1 LEU 341 HD23 0.17 0.01 -0.11 -0.04 0.89 0.93 3a1iA1 ASP 342 H 0.00 0.60 0.12 -0.55 8.40 8.58 3a1iA1 ASP 342 HA -0.04 0.01 0.37 -0.75 4.63 4.20 3a1iA1 ASP 342 HB2 -0.15 0.27 0.20 -0.04 2.71 2.98 3a1iA1 ASP 342 HB3 -0.11 -0.06 0.08 -0.04 2.70 2.56 3a1iA1 GLY 343 H -0.05 0.19 -0.50 -0.55 8.43 7.52 3a1iA1 GLY 343 HA2 -0.07 0.08 0.64 -0.51 4.01 4.15 3a1iA1 GLY 343 HA3 -0.08 -0.09 0.33 -0.51 4.01 3.65 3a1iA1 ASN 344 H 0.10 0.45 -0.64 -0.55 8.53 7.89 3a1iA1 ASN 344 HA 0.50 0.15 0.32 -0.75 4.76 4.97 3a1iA1 ASN 344 HB2 0.13 0.02 -0.13 -0.04 2.88 2.87 3a1iA1 ASN 344 HB3 0.32 -0.05 0.23 -0.04 2.79 3.25 3a1iA1 ASN 344 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 3a1iA1 ASN 344 HD22 0.03 -0.04 -0.18 -0.04 7.74 7.51 3a1iA1 GLY 345 H 0.07 0.37 -0.06 -0.55 8.43 8.26 3a1iA1 GLY 345 HA2 -0.62 0.07 0.28 -0.51 4.01 3.24 3a1iA1 GLY 345 HA3 -0.82 0.03 0.49 -0.51 4.01 3.19 3a1iA1 TYR 346 H 0.09 0.40 0.07 -0.55 8.29 8.29 3a1iA1 TYR 346 HA -0.22 0.00 0.41 -0.75 4.56 4.00 3a1iA1 TYR 346 HB2 -0.02 0.08 0.09 -0.04 3.06 3.17 3a1iA1 TYR 346 HB3 -0.33 0.03 -0.05 -0.04 2.98 2.59 3a1iA1 TYR 346 HD2 -0.45 0.11 0.04 -0.04 7.15 6.81 3a1iA1 TYR 346 HE2 -0.11 0.08 0.03 -0.04 6.85 6.81 3a1iA1 GLY 347 H 0.06 0.52 -0.35 -0.55 8.43 8.11 3a1iA1 GLY 347 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 3a1iA1 GLY 347 HA3 0.00 -0.03 0.33 -0.51 4.01 3.80 3a1iA1 MET 348 H 0.06 0.17 0.15 -0.55 8.47 8.30 3a1iA1 MET 348 HA 0.23 0.19 0.65 -0.75 4.52 4.84 3a1iA1 MET 348 HB2 0.04 0.00 -0.07 -0.04 2.15 2.08 3a1iA1 MET 348 HB3 0.04 -0.16 0.14 -0.04 2.03 2.00 3a1iA1 MET 348 HG2 0.05 0.12 -0.13 -0.04 2.63 2.63 3a1iA1 MET 348 HG3 0.03 -0.06 -0.60 -0.04 2.56 1.89 3a1iA1 MET 348 HE3 -0.00 0.01 -0.06 -0.04 2.10 2.01 3a1iA1 ASN 349 H 0.06 0.13 0.11 -0.55 8.53 8.28 3a1iA1 ASN 349 HA 0.06 -0.01 0.30 -0.75 4.76 4.36 3a1iA1 ASN 349 HB2 0.09 0.17 0.16 -0.04 2.88 3.26 3a1iA1 ASN 349 HB3 0.06 -0.02 0.16 -0.04 2.79 2.94 3a1iA1 ASN 349 HD21 0.11 0.00 -0.13 -0.04 7.03 6.97 3a1iA1 ASN 349 HD22 0.13 0.08 -0.17 -0.04 7.74 7.74 3a1iA1 ALA 350 H 0.18 0.20 -0.16 -0.55 8.40 8.08 3a1iA1 ALA 350 HA 0.09 0.06 0.62 -0.75 4.34 4.36 3a1iA1 ALA 350 HB3 0.11 0.04 -0.12 -0.04 1.41 1.40 3a1iA1 GLU 351 H 0.09 0.10 0.09 -0.55 8.60 8.33 3a1iA1 GLU 351 HA 0.11 0.07 0.48 -0.75 4.29 4.20 3a1iA1 GLU 351 HB2 0.06 -0.02 0.09 -0.04 2.09 2.17 3a1iA1 GLU 351 HB3 0.06 -0.00 0.05 -0.04 1.99 2.06 3a1iA1 GLU 351 HG2 0.04 0.00 -0.03 -0.04 2.34 2.31 3a1iA1 GLU 351 HG3 0.07 0.04 -0.06 -0.04 2.34 2.35 3a1iA1 GLY 352 H 0.14 0.14 0.18 -0.55 8.43 8.35 3a1iA1 GLY 352 HA2 0.10 -0.02 0.26 -0.51 4.01 3.84 3a1iA1 GLY 352 HA3 0.13 0.27 0.91 -0.51 4.01 4.81 3a1iA1 LEU 353 H 0.10 0.43 0.31 -0.55 8.37 8.66 3a1iA1 LEU 353 HA 0.15 0.10 0.75 -0.75 4.35 4.59 3a1iA1 LEU 353 HB2 0.08 -0.06 0.20 -0.04 1.64 1.82 3a1iA1 LEU 353 HB3 0.09 -0.08 0.13 -0.04 1.64 1.74 3a1iA1 LEU 353 HG 0.06 0.01 0.04 -0.04 1.64 1.71 3a1iA1 LEU 353 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.87 3a1iA1 LEU 353 HD23 0.07 0.06 0.07 -0.04 0.89 1.05 3a1iA1 TYR 354 H 0.25 0.17 0.22 -0.55 8.29 8.38 3a1iA1 TYR 354 HA -0.44 0.18 0.79 -0.75 4.56 4.34 3a1iA1 TYR 354 HB2 -0.11 0.01 0.08 -0.04 3.06 3.00 3a1iA1 TYR 354 HB3 -0.33 -0.08 0.01 -0.04 2.98 2.55 3a1iA1 TYR 354 HD2 -0.03 -0.01 -0.23 -0.04 7.15 6.84 3a1iA1 TYR 354 HE2 0.06 0.25 -0.20 -0.04 6.85 6.91 3a1iA1 ASP 355 H -1.20 0.20 0.04 -0.55 8.40 6.89 3a1iA1 ASP 355 HA -0.06 0.26 0.90 -0.75 4.63 4.98 3a1iA1 ASP 355 HB2 -0.07 0.09 -0.04 -0.04 2.71 2.65 3a1iA1 ASP 355 HB3 -0.18 0.03 0.21 -0.04 2.70 2.71 3a1iA1 PRO 356 HA -0.06 0.08 0.45 -0.51 4.44 4.41 3a1iA1 PRO 356 HB2 -0.21 0.07 -0.01 -0.04 2.28 2.09 3a1iA1 PRO 356 HB3 -0.17 0.06 0.08 -0.04 2.02 1.95 3a1iA1 PRO 356 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3a1iA1 PRO 356 HG3 -0.26 0.12 0.04 -0.04 2.03 1.90 3a1iA1 PRO 356 HD2 0.05 0.28 0.04 -0.04 3.68 4.01 3a1iA1 PRO 356 HD3 -0.02 0.09 -0.21 -0.04 3.65 3.47 3a1iA1 GLU 357 H 0.07 0.14 -0.23 -0.55 8.60 8.03 3a1iA1 GLU 357 HA 0.08 0.12 0.45 -0.75 4.29 4.19 3a1iA1 GLU 357 HB2 0.26 -0.09 0.08 -0.04 2.09 2.30 3a1iA1 GLU 357 HB3 0.31 0.06 -0.00 -0.04 1.99 2.31 3a1iA1 GLU 357 HG2 0.17 0.08 0.03 -0.04 2.34 2.58 3a1iA1 GLU 357 HG3 0.14 0.03 0.03 -0.04 2.34 2.50 3a1iA1 LEU 358 H 0.05 0.10 -0.15 -0.55 8.37 7.82 3a1iA1 LEU 358 HA -0.94 0.06 0.41 -0.75 4.35 3.12 3a1iA1 LEU 358 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.57 3a1iA1 LEU 358 HB3 0.05 0.12 0.16 -0.04 1.64 1.93 3a1iA1 LEU 358 HG 0.15 0.07 -0.22 -0.04 1.64 1.60 3a1iA1 LEU 358 HD13 -0.51 -0.02 0.01 -0.04 0.93 0.37 3a1iA1 LEU 358 HD23 0.40 -0.00 -0.07 -0.04 0.89 1.17 3a1iA1 MET 359 H 0.00 0.44 -0.07 -0.55 8.47 8.30 3a1iA1 MET 359 HA 0.18 0.15 0.47 -0.75 4.52 4.56 3a1iA1 MET 359 HB2 0.02 -0.01 0.15 -0.04 2.15 2.28 3a1iA1 MET 359 HB3 0.08 0.04 0.05 -0.04 2.03 2.15 3a1iA1 MET 359 HG2 0.17 0.20 0.16 -0.04 2.63 3.12 3a1iA1 MET 359 HG3 0.01 0.02 0.04 -0.04 2.56 2.59 3a1iA1 MET 359 HE3 0.13 0.03 0.00 -0.04 2.10 2.23 3a1iA1 ALA 360 H 0.03 0.51 -0.18 -0.55 8.40 8.21 3a1iA1 ALA 360 HA 0.03 0.02 0.44 -0.75 4.34 4.06 3a1iA1 ALA 360 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 3a1iA1 HIS 361 H 0.09 0.52 -0.06 -0.55 8.41 8.41 3a1iA1 HIS 361 HA 0.02 -0.02 0.38 -0.75 4.63 4.26 3a1iA1 HIS 361 HB2 -0.02 0.01 0.11 -0.04 3.26 3.33 3a1iA1 HIS 361 HB3 -0.33 0.05 0.18 -0.04 3.20 3.06 3a1iA1 HIS 361 HD2 -0.03 -0.02 -0.12 -0.04 6.97 6.75 3a1iA1 HIS 361 HE1 0.11 0.02 -0.22 -0.04 7.75 7.61 3a1iA1 PHE 362 H 0.20 0.68 -0.05 -0.55 8.34 8.62 3a1iA1 PHE 362 HA -0.06 0.13 0.48 -0.75 4.62 4.42 3a1iA1 PHE 362 HB2 0.13 -0.02 0.10 -0.04 3.15 3.33 3a1iA1 PHE 362 HB3 0.10 0.11 0.13 -0.04 3.06 3.37 3a1iA1 PHE 362 HD2 0.07 0.07 -0.05 -0.04 7.28 7.33 3a1iA1 PHE 362 HE2 0.07 0.12 0.03 -0.04 7.38 7.56 3a1iA1 PHE 362 HZ 0.12 -0.07 -0.04 -0.04 7.32 7.28 3a1iA1 ALA 363 H 0.07 0.58 -0.18 -0.55 8.40 8.32 3a1iA1 ALA 363 HA -0.18 -0.01 0.37 -0.75 4.34 3.77 3a1iA1 ALA 363 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 3a1iA1 SER 364 H -0.08 0.50 -0.10 -0.55 8.46 8.24 3a1iA1 SER 364 HA -0.07 0.00 0.50 -0.75 4.49 4.17 3a1iA1 SER 364 HB2 -0.04 -0.08 0.03 -0.04 3.95 3.82 3a1iA1 SER 364 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 3a1iA1 ARG 365 H -0.21 0.62 0.03 -0.55 8.46 8.34 3a1iA1 ARG 365 HA -0.02 -0.03 0.40 -0.75 4.34 3.94 3a1iA1 ARG 365 HB2 -0.28 0.24 0.18 -0.04 1.90 2.00 3a1iA1 ARG 365 HB3 -0.16 -0.09 -0.06 -0.04 1.80 1.45 3a1iA1 ARG 365 HG2 -0.30 0.06 -0.21 -0.04 1.67 1.18 3a1iA1 ARG 365 HG3 -0.25 -0.06 -0.04 -0.04 1.67 1.29 3a1iA1 ARG 365 HD2 -0.11 -0.10 -0.07 -0.04 3.22 2.90 3a1iA1 ARG 365 HD3 -0.39 0.13 0.06 -0.04 3.22 2.98 3a1iA1 ARG 366 H -0.31 0.80 -0.03 -0.55 8.46 8.36 3a1iA1 ARG 366 HA -0.11 -0.08 0.36 -0.75 4.34 3.75 3a1iA1 ARG 366 HB2 -0.33 -0.14 0.09 -0.04 1.90 1.48 3a1iA1 ARG 366 HB3 -0.90 0.11 0.13 -0.04 1.80 1.10 3a1iA1 ARG 366 HG2 -0.46 0.28 0.08 -0.04 1.67 1.53 3a1iA1 ARG 366 HG3 -0.27 -0.08 -0.26 -0.04 1.67 1.02 3a1iA1 ARG 366 HD2 -0.34 -0.14 -0.01 -0.04 3.22 2.68 3a1iA1 ARG 366 HD3 -1.43 0.02 -0.02 -0.04 3.22 1.75 3a1iA1 ILE 367 H -0.12 0.44 -0.34 -0.55 8.25 7.68 3a1iA1 ILE 367 HA -0.09 0.07 0.73 -0.75 4.18 4.14 3a1iA1 ILE 367 HB -0.07 -0.08 0.10 -0.04 1.89 1.79 3a1iA1 ILE 367 HG12 -0.09 0.27 0.22 -0.04 1.49 1.85 3a1iA1 ILE 367 HG13 -0.06 0.01 -0.04 -0.04 1.21 1.09 3a1iA1 ILE 367 HG23 -0.11 0.01 0.03 -0.04 0.93 0.82 3a1iA1 ILE 367 HD13 -0.06 -0.05 0.02 -0.04 0.88 0.76 3a1iA1 GLN 368 H 0.00 0.39 -0.16 -0.55 8.47 8.16 3a1iA1 GLN 368 HA -0.09 0.11 0.78 -0.75 4.36 4.41 3a1iA1 GLN 368 HB2 0.16 0.13 0.10 -0.04 2.15 2.50 3a1iA1 GLN 368 HB3 -0.13 -0.07 0.12 -0.04 2.02 1.89 3a1iA1 GLN 368 HG2 -0.02 0.16 0.03 -0.04 2.40 2.53 3a1iA1 GLN 368 HG3 0.00 -0.03 -0.00 -0.04 2.39 2.32 3a1iA1 GLN 368 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.85 3a1iA1 GLN 368 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 3a1iA1 HIS 369 H 0.07 0.24 -0.24 -0.55 8.41 7.94 3a1iA1 HIS 369 HA -0.02 0.16 0.80 -0.75 4.63 4.81 3a1iA1 HIS 369 HB2 -0.03 0.09 -0.12 -0.04 3.26 3.16 3a1iA1 HIS 369 HB3 -0.01 -0.16 0.05 -0.04 3.20 3.04 3a1iA1 HIS 369 HD2 0.01 -0.10 -0.02 -0.04 6.97 6.82 3a1iA1 HIS 369 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.62 3a1iA1 ALA 370 H -0.02 0.24 -0.20 -0.55 8.40 7.87 3a1iA1 ALA 370 HA -0.01 0.05 0.44 -0.75 4.34 4.07 3a1iA1 ALA 370 HB3 -0.05 0.07 0.13 -0.04 1.41 1.52 3a1iA1 ASP 371 H -0.03 0.13 -0.29 -0.55 8.40 7.67 3a1iA1 ASP 371 HA -0.02 0.07 0.35 -0.75 4.63 4.27 3a1iA1 ASP 371 HB2 -0.03 0.02 -0.01 -0.04 2.71 2.64 3a1iA1 ASP 371 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 3a1iA1 ALA 372 H 0.03 0.39 -0.54 -0.55 8.40 7.74 3a1iA1 ALA 372 HA 0.03 0.10 0.55 -0.75 4.34 4.27 3a1iA1 ALA 372 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 3a1iA1 LEU 373 H 0.02 0.44 -0.23 -0.55 8.37 8.05 3a1iA1 LEU 373 HA 0.05 -0.12 0.44 -0.75 4.35 3.96 3a1iA1 LEU 373 HB2 0.00 0.22 0.13 -0.04 1.64 1.94 3a1iA1 LEU 373 HB3 0.02 -0.11 0.01 -0.04 1.64 1.52 3a1iA1 LEU 373 HG 0.02 0.05 0.12 -0.04 1.64 1.79 3a1iA1 LEU 373 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 3a1iA1 LEU 373 HD23 0.08 -0.03 0.01 -0.04 0.89 0.90 3a1iA1 SER 374 H 0.07 0.03 0.21 -0.55 8.46 8.22 3a1iA1 SER 374 HA 0.04 0.20 0.44 -0.75 4.49 4.42 3a1iA1 SER 374 HB2 0.28 -0.09 0.16 -0.04 3.95 4.27 3a1iA1 SER 374 HB3 0.15 0.16 0.24 -0.04 3.93 4.44 3a1iA1 GLU 375 H -0.46 0.19 0.17 -0.55 8.60 7.94 3a1iA1 GLU 375 HA -0.17 0.17 0.40 -0.75 4.29 3.94 3a1iA1 GLU 375 HB2 -1.12 -0.03 0.06 -0.04 2.09 0.96 3a1iA1 GLU 375 HB3 -0.28 0.01 0.05 -0.04 1.99 1.73 3a1iA1 GLU 375 HG2 -0.79 0.04 0.07 -0.04 2.34 1.62 3a1iA1 GLU 375 HG3 -0.54 -0.04 0.03 -0.04 2.34 1.75 3a1iA1 THR 376 H 0.17 0.08 -0.21 -0.55 8.28 7.77 3a1iA1 THR 376 HA 0.13 0.09 0.48 -0.75 4.39 4.33 3a1iA1 THR 376 HB 0.34 0.11 0.00 -0.04 4.32 4.73 3a1iA1 THR 376 HG23 0.35 -0.02 -0.00 -0.04 1.22 1.50 3a1iA1 VAL 377 H 0.07 0.10 -0.25 -0.55 8.24 7.60 3a1iA1 VAL 377 HA -0.17 0.08 0.42 -0.75 4.13 3.71 3a1iA1 VAL 377 HB 0.03 0.12 0.05 -0.04 2.12 2.28 3a1iA1 VAL 377 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 3a1iA1 VAL 377 HG23 0.13 -0.01 0.01 -0.04 0.95 1.04 3a1iA1 LYS 378 H -0.03 0.47 -0.26 -0.55 8.42 8.05 3a1iA1 LYS 378 HA -0.04 0.05 0.36 -0.75 4.32 3.93 3a1iA1 LYS 378 HB2 -0.06 0.06 0.09 -0.04 1.87 1.92 3a1iA1 LYS 378 HB3 -0.05 -0.05 -0.03 -0.04 1.79 1.62 3a1iA1 LYS 378 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.32 3a1iA1 LYS 378 HG3 -0.04 0.15 -0.13 -0.04 1.46 1.40 3a1iA1 LYS 378 HD2 -0.08 -0.08 -0.11 -0.04 1.69 1.38 3a1iA1 LYS 378 HD3 -0.05 -0.09 -0.04 -0.04 1.68 1.45 3a1iA1 LYS 378 HE2 -0.03 -0.08 -0.04 -0.04 2.99 2.80 3a1iA1 LYS 378 HE3 -0.03 0.33 -0.09 -0.04 2.99 3.16 3a1iA1 LEU 379 H -0.04 0.38 -0.34 -0.55 8.37 7.81 3a1iA1 LEU 379 HA -0.02 -0.00 0.43 -0.75 4.35 4.00 3a1iA1 LEU 379 HB2 0.01 0.03 0.13 -0.04 1.64 1.78 3a1iA1 LEU 379 HB3 -0.01 0.17 0.18 -0.04 1.64 1.94 3a1iA1 LEU 379 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 3a1iA1 LEU 379 HD13 0.02 -0.02 0.04 -0.04 0.93 0.92 3a1iA1 LEU 379 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 3a1iA1 VAL 380 H -0.19 0.51 -0.15 -0.55 8.24 7.86 3a1iA1 VAL 380 HA -0.17 -0.05 0.37 -0.75 4.13 3.53 3a1iA1 VAL 380 HB -0.41 0.14 0.19 -0.04 2.12 2.01 3a1iA1 VAL 380 HG13 -0.25 0.00 -0.09 -0.04 0.97 0.59 3a1iA1 VAL 380 HG23 -1.26 0.01 0.02 -0.04 0.95 -0.32 3a1iA1 ALA 381 H -0.09 0.61 -0.19 -0.55 8.40 8.18 3a1iA1 ALA 381 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 3a1iA1 ALA 381 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3a1iA1 LEU 382 H -0.03 0.69 -0.00 -0.55 8.37 8.48 3a1iA1 LEU 382 HA 0.02 0.03 0.45 -0.75 4.35 4.09 3a1iA1 LEU 382 HB2 -0.01 0.02 0.18 -0.04 1.64 1.78 3a1iA1 LEU 382 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.58 3a1iA1 LEU 382 HG -0.03 0.22 0.13 -0.04 1.64 1.91 3a1iA1 LEU 382 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3a1iA1 LEU 382 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 3a1iA1 THR 383 H 0.00 0.61 0.03 -0.55 8.28 8.37 3a1iA1 THR 383 HA 0.08 0.04 0.51 -0.75 4.39 4.26 3a1iA1 THR 383 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 3a1iA1 THR 383 HG23 0.00 0.07 0.08 -0.04 1.22 1.33 3a1iA1 GLY 384 H 0.01 0.72 -0.12 -0.55 8.43 8.50 3a1iA1 GLY 384 HA2 0.01 -0.10 0.35 -0.51 4.01 3.75 3a1iA1 GLY 384 HA3 0.01 0.29 0.32 -0.51 4.01 4.11 3a1iA1 HIS 385 H 0.14 0.61 -0.16 -0.55 8.41 8.45 3a1iA1 HIS 385 HA 0.02 0.02 0.44 -0.75 4.63 4.35 3a1iA1 HIS 385 HB2 0.01 0.13 0.18 -0.04 3.26 3.54 3a1iA1 HIS 385 HB3 0.02 0.12 0.16 -0.04 3.20 3.46 3a1iA1 HIS 385 HD2 0.03 -0.01 -0.09 -0.04 6.97 6.85 3a1iA1 HIS 385 HE1 0.03 0.03 0.02 -0.04 7.75 7.78 3a1iA1 HIS 386 H 0.18 0.37 -0.37 -0.55 8.41 8.05 3a1iA1 HIS 386 HA -0.04 -0.03 0.50 -0.75 4.63 4.31 3a1iA1 HIS 386 HB2 0.02 0.04 0.14 -0.04 3.26 3.43 3a1iA1 HIS 386 HB3 0.00 0.23 0.22 -0.04 3.20 3.61 3a1iA1 HIS 386 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.88 3a1iA1 HIS 386 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 3a1iA1 GLY 387 H 0.00 0.45 -0.17 -0.55 8.43 8.17 3a1iA1 GLY 387 HA2 -0.21 -0.04 0.43 -0.51 4.01 3.69 3a1iA1 GLY 387 HA3 -0.07 0.03 0.33 -0.51 4.01 3.79 3a1iA1 ILE 388 H -0.09 0.67 -0.08 -0.55 8.25 8.20 3a1iA1 ILE 388 HA -0.12 -0.03 0.41 -0.75 4.18 3.68 3a1iA1 ILE 388 HB -0.11 0.06 0.15 -0.04 1.89 1.95 3a1iA1 ILE 388 HG12 -0.08 -0.07 0.02 -0.04 1.49 1.33 3a1iA1 ILE 388 HG13 -0.03 0.20 0.12 -0.04 1.21 1.46 3a1iA1 ILE 388 HG23 0.03 0.00 -0.13 -0.04 0.93 0.78 3a1iA1 ILE 388 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 3a1iA1 THR 389 H -0.24 0.52 -0.10 -0.55 8.28 7.92 3a1iA1 THR 389 HA -0.14 0.19 0.72 -0.75 4.39 4.41 3a1iA1 THR 389 HB -0.15 0.02 0.08 -0.04 4.32 4.22 3a1iA1 THR 389 HG23 -0.42 0.02 0.05 -0.04 1.22 0.82 3a1iA1 THR 390 H -0.13 0.14 0.18 -0.55 8.28 7.93 3a1iA1 THR 390 HA -0.07 0.06 0.39 -0.75 4.39 4.01 3a1iA1 THR 390 HB -0.23 0.08 0.20 -0.04 4.32 4.33 3a1iA1 THR 390 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 3a1iA1 LEU 391 H -0.30 0.53 -0.11 -0.55 8.37 7.94 3a1iA1 LEU 391 HA -0.14 0.09 0.59 -0.75 4.35 4.13 3a1iA1 LEU 391 HB2 -0.29 0.12 0.26 -0.04 1.64 1.68 3a1iA1 LEU 391 HB3 -0.14 -0.21 0.13 -0.04 1.64 1.38 3a1iA1 LEU 391 HG -0.11 -0.06 0.07 -0.04 1.64 1.50 3a1iA1 LEU 391 HD13 -0.25 0.03 -0.08 -0.04 0.93 0.60 3a1iA1 LEU 391 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.64 3a1iA1 GLY 392 H -0.12 0.40 -0.66 -0.55 8.43 7.50 3a1iA1 GLY 392 HA2 -0.08 0.20 0.35 -0.51 4.01 3.97 3a1iA1 GLY 392 HA3 -0.06 -0.01 0.40 -0.51 4.01 3.83 3a1iA1 GLY 393 H -0.10 0.59 -0.21 -0.55 8.43 8.16 3a1iA1 GLY 393 HA2 -0.08 -0.07 0.23 -0.51 4.01 3.58 3a1iA1 GLY 393 HA3 -0.11 0.14 0.46 -0.51 4.01 4.00 3a1iA1 ALA 394 H -0.05 0.50 -0.49 -0.55 8.40 7.81 3a1iA1 ALA 394 HA -0.02 0.06 0.36 -0.75 4.34 3.98 3a1iA1 ALA 394 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 3a1iA1 SER 395 H -0.04 0.17 -0.17 -0.55 8.46 7.88 3a1iA1 SER 395 HA -0.03 0.09 0.43 -0.75 4.49 4.22 3a1iA1 SER 395 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.91 3a1iA1 SER 395 HB3 -0.03 0.02 -0.01 -0.04 3.93 3.86 3a1iA1 TYR 396 H 0.07 0.15 -0.30 -0.55 8.29 7.66 3a1iA1 TYR 396 HA -0.08 0.01 0.35 -0.75 4.56 4.08 3a1iA1 TYR 396 HB2 -0.11 -0.08 0.05 -0.04 3.06 2.87 3a1iA1 TYR 396 HB3 -0.12 0.25 0.11 -0.04 2.98 3.18 3a1iA1 TYR 396 HD2 -0.11 0.01 -0.11 -0.04 7.15 6.90 3a1iA1 TYR 396 HE2 -0.09 0.07 0.04 -0.04 6.85 6.83 3a1iA1 GLY 397 H 0.06 0.51 -0.13 -0.55 8.43 8.33 3a1iA1 GLY 397 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 3a1iA1 GLY 397 HA3 0.00 0.09 0.29 -0.51 4.01 3.89 3a1iA1 LYS 398 H -0.04 0.63 -0.09 -0.55 8.42 8.36 3a1iA1 LYS 398 HA -0.03 0.02 0.42 -0.75 4.32 3.98 3a1iA1 LYS 398 HB2 -0.04 0.06 0.16 -0.04 1.87 2.01 3a1iA1 LYS 398 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.66 3a1iA1 LYS 398 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3a1iA1 LYS 398 HG3 -0.03 0.29 0.07 -0.04 1.46 1.75 3a1iA1 LYS 398 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 3a1iA1 LYS 398 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 3a1iA1 LYS 398 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 3a1iA1 LYS 398 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.83 3a1iA1 ALA 399 H -0.12 0.64 -0.12 -0.55 8.40 8.26 3a1iA1 ALA 399 HA -0.06 -0.03 0.42 -0.75 4.34 3.92 3a1iA1 ALA 399 HB3 -0.19 0.03 0.15 -0.04 1.41 1.37 3a1iA1 ARG 400 H -0.26 0.61 -0.14 -0.55 8.46 8.12 3a1iA1 ARG 400 HA -0.17 0.00 0.44 -0.75 4.34 3.86 3a1iA1 ARG 400 HB2 -0.14 0.15 0.19 -0.04 1.90 2.06 3a1iA1 ARG 400 HB3 -0.10 -0.04 0.04 -0.04 1.80 1.66 3a1iA1 ARG 400 HG2 -0.65 -0.05 0.06 -0.04 1.67 0.99 3a1iA1 ARG 400 HG3 -0.41 -0.02 -0.03 -0.04 1.67 1.17 3a1iA1 ARG 400 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 3a1iA1 ARG 400 HD3 -0.02 0.01 0.02 -0.04 3.22 3.18 3a1iA1 ASN 401 H -0.07 0.50 -0.20 -0.55 8.53 8.21 3a1iA1 ASN 401 HA -0.03 0.04 0.45 -0.75 4.76 4.46 3a1iA1 ASN 401 HB2 -0.02 0.10 0.16 -0.04 2.88 3.08 3a1iA1 ASN 401 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.78 3a1iA1 ASN 401 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 3a1iA1 ASN 401 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.65 3a1iA1 LEU 402 H -0.01 0.39 -0.56 -0.55 8.37 7.64 3a1iA1 LEU 402 HA 0.06 0.07 0.79 -0.75 4.35 4.53 3a1iA1 LEU 402 HB2 0.07 0.18 0.14 -0.04 1.64 1.99 3a1iA1 LEU 402 HB3 0.29 -0.14 0.04 -0.04 1.64 1.79 3a1iA1 LEU 402 HG 0.04 0.19 -0.06 -0.04 1.64 1.77 3a1iA1 LEU 402 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 3a1iA1 LEU 402 HD23 0.21 -0.02 -0.01 -0.04 0.89 1.03 3a1iA1 VAL 403 H -0.01 0.41 -0.04 -0.55 8.24 8.05 3a1iA1 VAL 403 HA 0.07 -0.05 0.36 -0.75 4.13 3.76 3a1iA1 VAL 403 HB -0.03 0.17 0.19 -0.04 2.12 2.41 3a1iA1 VAL 403 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3a1iA1 VAL 403 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 3a1iA1 PRO 404 HA -0.03 0.05 0.44 -0.51 4.44 4.39 3a1iA1 PRO 404 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 3a1iA1 PRO 404 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 3a1iA1 PRO 404 HG2 -0.03 0.07 0.04 -0.04 2.03 2.07 3a1iA1 PRO 404 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 3a1iA1 PRO 404 HD2 -0.03 0.17 -0.39 -0.04 3.68 3.39 3a1iA1 PRO 404 HD3 -0.03 0.30 0.12 -0.04 3.65 4.00 3a1iA1 LEU 405 H -0.13 0.31 -0.29 -0.55 8.37 7.71 3a1iA1 LEU 405 HA -0.36 0.01 0.42 -0.75 4.35 3.67 3a1iA1 LEU 405 HB2 -0.40 0.24 0.18 -0.04 1.64 1.61 3a1iA1 LEU 405 HB3 -1.38 -0.08 0.01 -0.04 1.64 0.16 3a1iA1 LEU 405 HG -0.17 0.03 0.06 -0.04 1.64 1.52 3a1iA1 LEU 405 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 3a1iA1 LEU 405 HD23 -0.28 -0.01 0.02 -0.04 0.89 0.57 3a1iA1 ALA 406 H -0.08 0.49 -0.14 -0.55 8.40 8.13 3a1iA1 ALA 406 HA 0.02 -0.06 0.43 -0.75 4.34 3.98 3a1iA1 ALA 406 HB3 0.26 0.04 0.09 -0.04 1.41 1.75 3a1iA1 ARG 407 H 0.05 0.67 -0.02 -0.55 8.46 8.60 3a1iA1 ARG 407 HA 0.43 -0.00 0.43 -0.75 4.34 4.45 3a1iA1 ARG 407 HB2 0.04 0.07 0.22 -0.04 1.90 2.20 3a1iA1 ARG 407 HB3 0.07 -0.03 -0.01 -0.04 1.80 1.79 3a1iA1 ARG 407 HG2 0.22 -0.06 0.11 -0.04 1.67 1.90 3a1iA1 ARG 407 HG3 0.16 -0.01 0.12 -0.04 1.67 1.91 3a1iA1 ARG 407 HD2 -0.03 -0.07 0.04 -0.04 3.22 3.11 3a1iA1 ARG 407 HD3 -0.17 -0.06 0.06 -0.04 3.22 3.01 3a1iA1 ALA 408 H -0.06 0.80 -0.03 -0.55 8.40 8.56 3a1iA1 ALA 408 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 3a1iA1 ALA 408 HB3 -0.12 0.02 0.10 -0.04 1.41 1.36 3a1iA1 ALA 409 H -0.22 0.49 -0.37 -0.55 8.40 7.76 3a1iA1 ALA 409 HA -0.15 0.00 0.42 -0.75 4.34 3.86 3a1iA1 ALA 409 HB3 -0.31 0.02 0.11 -0.04 1.41 1.19 3a1iA1 TYR 410 H 0.00 0.48 -0.14 -0.55 8.29 8.08 3a1iA1 TYR 410 HA 0.04 0.00 0.48 -0.75 4.56 4.33 3a1iA1 TYR 410 HB2 -0.01 0.16 0.15 -0.04 3.06 3.32 3a1iA1 TYR 410 HB3 -0.25 -0.01 -0.06 -0.04 2.98 2.62 3a1iA1 TYR 410 HD2 0.12 0.02 -0.06 -0.04 7.15 7.19 3a1iA1 TYR 410 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.72 3a1iA1 ASP 411 H 0.21 0.65 -0.02 -0.55 8.40 8.69 3a1iA1 ASP 411 HA 0.19 0.03 0.36 -0.75 4.63 4.45 3a1iA1 ASP 411 HB2 0.10 0.03 0.09 -0.04 2.71 2.90 3a1iA1 ASP 411 HB3 0.11 -0.02 -0.00 -0.04 2.70 2.75 3a1iA1 THR 412 H 0.05 0.55 -0.32 -0.55 8.28 8.02 3a1iA1 THR 412 HA 0.04 0.03 0.42 -0.75 4.39 4.13 3a1iA1 THR 412 HB 0.02 0.11 0.16 -0.04 4.32 4.57 3a1iA1 THR 412 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.10 3a1iA1 ALA 413 H 0.10 0.39 -0.16 -0.55 8.40 8.17 3a1iA1 ALA 413 HA 0.18 -0.01 0.41 -0.75 4.34 4.17 3a1iA1 ALA 413 HB3 0.13 0.03 0.06 -0.04 1.41 1.60 3a1iA1 LEU 414 H 0.13 0.48 -0.32 -0.55 8.37 8.11 3a1iA1 LEU 414 HA 0.15 0.15 0.42 -0.75 4.35 4.30 3a1iA1 LEU 414 HB2 0.13 -0.01 0.10 -0.04 1.64 1.82 3a1iA1 LEU 414 HB3 0.11 -0.04 0.13 -0.04 1.64 1.79 3a1iA1 LEU 414 HG 0.08 0.03 -0.12 -0.04 1.64 1.59 3a1iA1 LEU 414 HD13 0.07 -0.05 -0.31 -0.04 0.93 0.60 3a1iA1 LEU 414 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 3a1iA1 ARG 415 H 0.08 0.39 -0.69 -0.55 8.46 7.69 3a1iA1 ARG 415 HA 0.03 0.10 0.76 -0.75 4.34 4.47 3a1iA1 ARG 415 HB2 0.03 0.20 0.17 -0.04 1.90 2.27 3a1iA1 ARG 415 HB3 0.01 -0.10 0.06 -0.04 1.80 1.73 3a1iA1 ARG 415 HG2 0.03 -0.03 0.02 -0.04 1.67 1.66 3a1iA1 ARG 415 HG3 0.05 0.17 -0.02 -0.04 1.67 1.83 3a1iA1 ARG 415 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 3a1iA1 ARG 415 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.13 3a1iA1 GLN 416 H 0.06 0.33 -0.06 -0.55 8.47 8.25 3a1iA1 GLN 416 HA -0.19 0.10 0.75 -0.75 4.36 4.27 3a1iA1 GLN 416 HB2 0.06 0.11 0.15 -0.04 2.15 2.43 3a1iA1 GLN 416 HB3 -0.65 -0.06 0.01 -0.04 2.02 1.28 3a1iA1 GLN 416 HG2 -0.11 -0.01 0.01 -0.04 2.40 2.26 3a1iA1 GLN 416 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.33 3a1iA1 GLN 416 HE21 0.04 -0.05 0.01 -0.04 6.97 6.92 3a1iA1 GLN 416 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 3a1iA1 PHE 417 H 0.14 0.35 0.04 -0.55 8.34 8.32 3a1iA1 PHE 417 HA 0.01 0.11 0.80 -0.75 4.62 4.78 3a1iA1 PHE 417 HB2 0.00 -0.00 -0.15 -0.04 3.15 2.96 3a1iA1 PHE 417 HB3 -0.01 0.04 -0.10 -0.04 3.06 2.95 3a1iA1 PHE 417 HD2 0.00 0.06 -0.34 -0.04 7.28 6.96 3a1iA1 PHE 417 HE2 0.01 -0.06 -0.11 -0.04 7.38 7.17 3a1iA1 PHE 417 HZ 0.00 -0.01 -0.17 -0.04 7.32 7.11 3a1iA1 ASP 418 H 0.13 0.47 0.32 -0.55 8.40 8.77 3a1iA1 ASP 418 HA 0.06 0.10 0.58 -0.75 4.63 4.62 3a1iA1 ASP 418 HB2 0.06 0.13 0.20 -0.04 2.71 3.05 3a1iA1 ASP 418 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 3a1iA1 VAL 419 H 0.08 0.35 0.22 -0.55 8.24 8.35 3a1iA1 VAL 419 HA -0.01 0.20 0.84 -0.75 4.13 4.40 3a1iA1 VAL 419 HB -0.07 0.03 -0.05 -0.04 2.12 1.99 3a1iA1 VAL 419 HG13 -0.01 -0.03 -0.34 -0.04 0.97 0.55 3a1iA1 VAL 419 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.72 3a1iA1 LEU 420 H -0.13 0.94 0.41 -0.55 8.37 9.04 3a1iA1 LEU 420 HA -0.14 0.21 1.03 -0.75 4.35 4.71 3a1iA1 LEU 420 HB2 -0.19 -0.02 0.11 -0.04 1.64 1.49 3a1iA1 LEU 420 HB3 -0.09 -0.03 0.04 -0.04 1.64 1.51 3a1iA1 LEU 420 HG -0.03 0.03 -0.20 -0.04 1.64 1.39 3a1iA1 LEU 420 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 3a1iA1 LEU 420 HD23 -0.03 0.00 -0.22 -0.04 0.89 0.60 3a1iA1 VAL 421 H -0.14 0.67 0.38 -0.55 8.24 8.60 3a1iA1 VAL 421 HA -0.16 0.50 1.24 -0.75 4.13 4.95 3a1iA1 VAL 421 HB -0.15 0.01 -0.04 -0.04 2.12 1.90 3a1iA1 VAL 421 HG13 -0.14 -0.01 -0.29 -0.04 0.97 0.49 3a1iA1 VAL 421 HG23 -0.12 -0.00 -0.21 -0.04 0.95 0.58 3a1iA1 MET 422 H -0.17 0.57 0.34 -0.55 8.47 8.66 3a1iA1 MET 422 HA -0.24 0.05 0.44 -0.75 4.52 4.02 3a1iA1 MET 422 HB2 -0.47 0.09 0.13 -0.04 2.15 1.86 3a1iA1 MET 422 HB3 -0.13 0.01 -0.07 -0.04 2.03 1.80 3a1iA1 MET 422 HG2 -0.15 -0.04 -0.21 -0.04 2.63 2.19 3a1iA1 MET 422 HG3 -0.20 0.20 -0.34 -0.04 2.56 2.18 3a1iA1 MET 422 HE3 -0.13 -0.02 -0.15 -0.04 2.10 1.75 3a1iA1 PRO 423 HA -0.26 0.17 0.64 -0.51 4.44 4.48 3a1iA1 PRO 423 HB2 -0.39 -0.01 -0.16 -0.04 2.28 1.68 3a1iA1 PRO 423 HB3 -0.27 0.07 0.02 -0.04 2.02 1.79 3a1iA1 PRO 423 HG2 -0.69 -0.04 0.07 -0.04 2.03 1.33 3a1iA1 PRO 423 HG3 -0.45 0.02 0.04 -0.04 2.03 1.59 3a1iA1 PRO 423 HD2 -1.01 0.39 0.18 -0.04 3.68 3.20 3a1iA1 PRO 423 HD3 -2.14 0.06 0.11 -0.04 3.65 1.64 3a1iA1 THR 424 H -0.22 0.58 0.23 -0.55 8.28 8.32 3a1iA1 THR 424 HA -0.20 0.05 0.32 -0.75 4.39 3.80 3a1iA1 THR 424 HB -0.24 -0.05 0.06 -0.04 4.32 4.05 3a1iA1 THR 424 HG23 -0.23 0.02 -0.21 -0.04 1.22 0.77 3a1iA1 LEU 425 H -0.27 0.15 0.04 -0.55 8.37 7.74 3a1iA1 LEU 425 HA -0.36 0.24 0.86 -0.75 4.35 4.33 3a1iA1 LEU 425 HB2 -0.37 0.02 0.06 -0.04 1.64 1.30 3a1iA1 LEU 425 HB3 -0.55 0.02 0.08 -0.04 1.64 1.15 3a1iA1 LEU 425 HG -0.46 -0.12 -0.29 -0.04 1.64 0.73 3a1iA1 LEU 425 HD13 -1.41 0.03 -0.02 -0.04 0.93 -0.51 3a1iA1 LEU 425 HD23 -0.45 0.02 0.04 -0.04 0.89 0.45 3a1iA1 PRO 426 HA -0.20 0.10 0.52 -0.51 4.44 4.36 3a1iA1 PRO 426 HB2 -0.05 -0.09 0.28 -0.04 2.28 2.38 3a1iA1 PRO 426 HB3 -0.25 0.05 0.12 -0.04 2.02 1.89 3a1iA1 PRO 426 HG2 -0.48 0.02 -0.01 -0.04 2.03 1.52 3a1iA1 PRO 426 HG3 -0.15 0.10 0.13 -0.04 2.03 2.07 3a1iA1 PRO 426 HD2 -0.53 0.11 0.25 -0.04 3.68 3.47 3a1iA1 PRO 426 HD3 -0.30 0.14 0.13 -0.04 3.65 3.57 3a1iA1 TYR 427 H -0.27 0.20 -0.57 -0.55 8.29 7.10 3a1iA1 TYR 427 HA 0.01 -0.02 0.39 -0.75 4.56 4.18 3a1iA1 TYR 427 HB2 0.04 0.08 0.04 -0.04 3.06 3.17 3a1iA1 TYR 427 HB3 0.01 0.04 0.08 -0.04 2.98 3.06 3a1iA1 TYR 427 HD2 0.10 0.11 -0.35 -0.04 7.15 6.97 3a1iA1 TYR 427 HE2 0.11 0.03 -0.16 -0.04 6.85 6.79 3a1iA1 VAL 428 H 0.17 0.03 0.08 -0.55 8.24 7.97 3a1iA1 VAL 428 HA 0.22 0.22 0.49 -0.75 4.13 4.31 3a1iA1 VAL 428 HB 0.02 0.08 0.06 -0.04 2.12 2.24 3a1iA1 VAL 428 HG13 0.03 0.05 -0.04 -0.04 0.97 0.98 3a1iA1 VAL 428 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.85 3a1iA1 ALA 429 H -0.02 0.25 0.14 -0.55 8.40 8.22 3a1iA1 ALA 429 HA -0.96 -0.08 0.37 -0.75 4.34 2.92 3a1iA1 ALA 429 HB3 -0.34 0.04 0.10 -0.04 1.41 1.17 3a1iA1 SER 430 H -0.24 0.02 0.20 -0.55 8.46 7.89 3a1iA1 SER 430 HA -0.09 0.16 0.71 -0.75 4.49 4.52 3a1iA1 SER 430 HB2 -0.11 -0.04 0.13 -0.04 3.95 3.89 3a1iA1 SER 430 HB3 -0.14 0.04 0.06 -0.04 3.93 3.86 3a1iA1 GLU 431 H -0.07 0.06 0.13 -0.55 8.60 8.17 3a1iA1 GLU 431 HA -0.05 0.17 0.45 -0.75 4.29 4.10 3a1iA1 GLU 431 HB2 -0.06 -0.05 -0.01 -0.04 2.09 1.94 3a1iA1 GLU 431 HB3 -0.04 0.10 0.08 -0.04 1.99 2.09 3a1iA1 GLU 431 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.29 3a1iA1 GLU 431 HG3 -0.05 -0.07 0.09 -0.04 2.34 2.27 3a1iA1 LEU 432 H -0.04 0.79 0.37 -0.55 8.37 8.94 3a1iA1 LEU 432 HA -0.07 -0.04 0.45 -0.75 4.35 3.94 3a1iA1 LEU 432 HB2 -0.02 0.05 0.10 -0.04 1.64 1.73 3a1iA1 LEU 432 HB3 -0.03 0.08 -0.03 -0.04 1.64 1.62 3a1iA1 LEU 432 HG 0.03 0.03 -0.16 -0.04 1.64 1.50 3a1iA1 LEU 432 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 3a1iA1 LEU 432 HD23 -0.00 0.02 -0.51 -0.04 0.89 0.36 3a1iA1 PRO 433 HA -0.14 0.06 0.46 -0.51 4.44 4.32 3a1iA1 PRO 433 HB2 -0.27 -0.02 0.07 -0.04 2.28 2.02 3a1iA1 PRO 433 HB3 -0.35 0.00 0.09 -0.04 2.02 1.72 3a1iA1 PRO 433 HG2 -0.44 0.06 -0.06 -0.04 2.03 1.55 3a1iA1 PRO 433 HG3 -1.43 -0.04 0.02 -0.04 2.03 0.54 3a1iA1 PRO 433 HD2 -0.21 0.06 0.18 -0.04 3.68 3.67 3a1iA1 PRO 433 HD3 -0.38 0.15 0.18 -0.04 3.65 3.56 3a1iA1 ALA 434 H -0.07 0.05 0.16 -0.55 8.40 7.98 3a1iA1 ALA 434 HA -0.02 0.24 0.67 -0.75 4.34 4.47 3a1iA1 ALA 434 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 3a1iA1 LYS 435 H 0.01 0.24 0.09 -0.55 8.42 8.20 3a1iA1 LYS 435 HA 0.05 0.07 0.42 -0.75 4.32 4.11 3a1iA1 LYS 435 HB2 0.03 -0.00 0.18 -0.04 1.87 2.04 3a1iA1 LYS 435 HB3 0.05 0.03 0.23 -0.04 1.79 2.05 3a1iA1 LYS 435 HG2 0.05 0.03 0.05 -0.04 1.46 1.54 3a1iA1 LYS 435 HG3 0.06 0.04 0.05 -0.04 1.46 1.57 3a1iA1 LYS 435 HD2 0.09 0.00 0.02 -0.04 1.69 1.77 3a1iA1 LYS 435 HD3 0.11 -0.06 -0.00 -0.04 1.68 1.68 3a1iA1 LYS 435 HE2 0.16 0.04 -0.02 -0.04 2.99 3.13 3a1iA1 LYS 435 HE3 0.11 0.01 -0.02 -0.04 2.99 3.05 3a1iA1 ASP 436 H 0.02 0.79 -0.02 -0.55 8.40 8.64 3a1iA1 ASP 436 HA 0.03 0.13 0.55 -0.75 4.63 4.58 3a1iA1 ASP 436 HB2 0.01 -0.03 -0.39 -0.04 2.71 2.25 3a1iA1 ASP 436 HB3 0.00 -0.04 -0.13 -0.04 2.70 2.49 3a1iA1 VAL 437 H 0.03 0.22 0.32 -0.55 8.24 8.26 3a1iA1 VAL 437 HA 0.00 -0.02 0.37 -0.75 4.13 3.73 3a1iA1 VAL 437 HB 0.19 -0.02 -0.16 -0.04 2.12 2.10 3a1iA1 VAL 437 HG13 -0.12 -0.05 0.07 -0.04 0.97 0.83 3a1iA1 VAL 437 HG23 0.01 0.14 0.07 -0.04 0.95 1.14 3a1iA1 ASP 438 H 0.04 0.08 0.20 -0.55 8.40 8.16 3a1iA1 ASP 438 HA 0.04 0.22 0.68 -0.75 4.63 4.82 3a1iA1 ASP 438 HB2 0.02 0.17 0.15 -0.04 2.71 3.01 3a1iA1 ASP 438 HB3 0.04 -0.09 0.22 -0.04 2.70 2.82 3a1iA1 ARG 439 H 0.03 0.27 0.19 -0.55 8.46 8.40 3a1iA1 ARG 439 HA 0.01 0.09 0.35 -0.75 4.34 4.04 3a1iA1 ARG 439 HB2 -0.03 0.11 0.14 -0.04 1.90 2.08 3a1iA1 ARG 439 HB3 0.01 -0.03 0.14 -0.04 1.80 1.87 3a1iA1 ARG 439 HG2 0.00 0.00 -0.16 -0.04 1.67 1.47 3a1iA1 ARG 439 HG3 -0.05 -0.06 0.01 -0.04 1.67 1.53 3a1iA1 ARG 439 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.15 3a1iA1 ARG 439 HD3 -0.09 0.03 0.02 -0.04 3.22 3.14 3a1iA1 ALA 440 H 0.05 0.10 -0.16 -0.55 8.40 7.85 3a1iA1 ALA 440 HA 0.08 0.13 0.43 -0.75 4.34 4.23 3a1iA1 ALA 440 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 3a1iA1 THR 441 H 0.08 0.05 -0.18 -0.55 8.28 7.68 3a1iA1 THR 441 HA 0.06 0.09 0.41 -0.75 4.39 4.20 3a1iA1 THR 441 HB 0.04 0.01 0.15 -0.04 4.32 4.49 3a1iA1 THR 441 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 3a1iA1 PHE 442 H 0.24 0.86 -0.11 -0.55 8.34 8.78 3a1iA1 PHE 442 HA 0.09 0.01 0.31 -0.75 4.62 4.28 3a1iA1 PHE 442 HB2 0.07 0.06 -0.08 -0.04 3.15 3.15 3a1iA1 PHE 442 HB3 0.11 0.17 0.11 -0.04 3.06 3.41 3a1iA1 PHE 442 HD2 0.17 0.05 -0.40 -0.04 7.28 7.07 3a1iA1 PHE 442 HE2 0.19 0.03 -0.04 -0.04 7.38 7.52 3a1iA1 PHE 442 HZ 0.14 0.03 0.02 -0.04 7.32 7.46 3a1iA1 ILE 443 H 0.33 0.49 -0.26 -0.55 8.25 8.26 3a1iA1 ILE 443 HA 0.40 -0.00 0.43 -0.75 4.18 4.26 3a1iA1 ILE 443 HB 0.17 0.10 0.11 -0.04 1.89 2.24 3a1iA1 ILE 443 HG12 0.22 -0.11 -0.16 -0.04 1.49 1.41 3a1iA1 ILE 443 HG13 0.19 0.12 -0.00 -0.04 1.21 1.47 3a1iA1 ILE 443 HG23 0.17 -0.01 -0.12 -0.04 0.93 0.93 3a1iA1 ILE 443 HD13 0.06 0.01 -0.06 -0.04 0.88 0.86 3a1iA1 THR 444 H 0.17 0.45 -0.17 -0.55 8.28 8.17 3a1iA1 THR 444 HA 0.14 0.09 0.58 -0.75 4.39 4.44 3a1iA1 THR 444 HB 0.09 0.06 0.15 -0.04 4.32 4.57 3a1iA1 THR 444 HG23 0.07 -0.00 -0.09 -0.04 1.22 1.16 3a1iA1 LYS 445 H 0.14 0.73 -0.03 -0.55 8.42 8.72 3a1iA1 LYS 445 HA 0.12 0.10 0.49 -0.75 4.32 4.28 3a1iA1 LYS 445 HB2 0.05 0.06 0.05 -0.04 1.87 1.99 3a1iA1 LYS 445 HB3 0.07 -0.03 0.06 -0.04 1.79 1.85 3a1iA1 LYS 445 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 3a1iA1 LYS 445 HG3 0.00 0.08 0.05 -0.04 1.46 1.55 3a1iA1 LYS 445 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 3a1iA1 LYS 445 HD3 -0.17 -0.05 -0.06 -0.04 1.68 1.36 3a1iA1 LYS 445 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.84 3a1iA1 LYS 445 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.85 3a1iA1 ALA 446 H 0.22 0.24 -0.47 -0.55 8.40 7.84 3a1iA1 ALA 446 HA 0.09 0.14 0.80 -0.75 4.34 4.62 3a1iA1 ALA 446 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.36 3a1iA1 LEU 447 H 0.17 0.23 -0.23 -0.55 8.37 7.99 3a1iA1 LEU 447 HA 0.12 0.12 0.92 -0.75 4.35 4.75 3a1iA1 LEU 447 HB2 0.21 0.40 0.14 -0.04 1.64 2.35 3a1iA1 LEU 447 HB3 0.23 -0.02 0.11 -0.04 1.64 1.92 3a1iA1 LEU 447 HG 0.33 -0.02 -0.02 -0.04 1.64 1.90 3a1iA1 LEU 447 HD13 0.25 0.06 -0.30 -0.04 0.93 0.90 3a1iA1 LEU 447 HD23 0.30 0.01 -0.01 -0.04 0.89 1.15 3a1iA1 GLY 448 H 0.14 0.26 -0.06 -0.55 8.43 8.23 3a1iA1 GLY 448 HA2 0.03 0.11 0.63 -0.51 4.01 4.28 3a1iA1 GLY 448 HA3 0.12 0.14 0.38 -0.51 4.01 4.15 3a1iA1 MET 449 H 0.02 0.07 -0.40 -0.55 8.47 7.61 3a1iA1 MET 449 HA -0.23 0.27 0.99 -0.75 4.52 4.80 3a1iA1 MET 449 HB2 -0.48 0.02 0.14 -0.04 2.15 1.79 3a1iA1 MET 449 HB3 -0.07 0.01 -0.11 -0.04 2.03 1.82 3a1iA1 MET 449 HG2 -0.19 -0.00 -0.17 -0.04 2.63 2.22 3a1iA1 MET 449 HG3 -0.08 0.07 -0.05 -0.04 2.56 2.47 3a1iA1 MET 449 HE3 0.27 0.02 -0.20 -0.04 2.10 2.14 3a1iA1 ILE 450 H -0.15 0.24 -0.27 -0.55 8.25 7.52 3a1iA1 ILE 450 HA -0.25 0.25 0.96 -0.75 4.18 4.39 3a1iA1 ILE 450 HB -0.40 0.10 0.25 -0.04 1.89 1.80 3a1iA1 ILE 450 HG12 -0.06 0.16 0.00 -0.04 1.49 1.56 3a1iA1 ILE 450 HG13 -0.09 0.01 -0.21 -0.04 1.21 0.88 3a1iA1 ILE 450 HG23 -0.14 -0.03 -0.13 -0.04 0.93 0.59 3a1iA1 ILE 450 HD13 -0.06 -0.02 0.01 -0.04 0.88 0.77 3a1iA1 ALA 451 H -0.28 0.16 -0.23 -0.55 8.40 7.50 3a1iA1 ALA 451 HA -0.63 0.05 0.35 -0.75 4.34 3.35 3a1iA1 ALA 451 HB3 -0.34 0.03 0.05 -0.04 1.41 1.10 3a1iA1 ASN 452 H -0.15 0.11 -0.17 -0.55 8.53 7.77 3a1iA1 ASN 452 HA 0.09 0.15 0.69 -0.75 4.76 4.94 3a1iA1 ASN 452 HB2 -0.11 0.13 0.06 -0.04 2.88 2.91 3a1iA1 ASN 452 HB3 0.01 0.02 -0.06 -0.04 2.79 2.71 3a1iA1 ASN 452 HD21 -0.32 0.28 0.11 -0.04 7.03 7.07 3a1iA1 ASN 452 HD22 -0.25 0.50 -0.01 -0.04 7.74 7.93 3a1iA1 THR 453 H -0.18 0.03 -0.14 -0.55 8.28 7.44 3a1iA1 THR 453 HA -0.01 0.12 0.46 -0.75 4.39 4.21 3a1iA1 THR 453 HB -0.18 -0.17 -0.02 -0.04 4.32 3.91 3a1iA1 THR 453 HG23 -0.18 0.03 0.04 -0.04 1.22 1.07 3a1iA1 ALA 454 H -0.39 0.48 0.07 -0.55 8.40 8.02 3a1iA1 ALA 454 HA -0.67 -0.10 0.27 -0.75 4.34 3.08 3a1iA1 ALA 454 HB3 -1.33 0.01 0.13 -0.04 1.41 0.18 3a1iA1 PRO 455 HA -0.09 0.01 0.28 -0.51 4.44 4.14 3a1iA1 PRO 455 HB2 -0.75 0.09 -0.04 -0.04 2.28 1.54 3a1iA1 PRO 455 HB3 -0.17 -0.06 0.02 -0.04 2.02 1.77 3a1iA1 PRO 455 HG2 -0.54 0.21 0.08 -0.04 2.03 1.74 3a1iA1 PRO 455 HG3 -0.19 -0.14 -0.05 -0.04 2.03 1.61 3a1iA1 PRO 455 HD2 -0.28 0.17 -0.83 -0.04 3.68 2.69 3a1iA1 PRO 455 HD3 -0.25 0.10 -0.09 -0.04 3.65 3.37 3a1iA1 PHE 456 H -0.37 0.45 -0.37 -0.55 8.34 7.50 3a1iA1 PHE 456 HA -0.03 -0.07 0.44 -0.75 4.62 4.20 3a1iA1 PHE 456 HB2 -0.18 0.14 -0.01 -0.04 3.15 3.06 3a1iA1 PHE 456 HB3 -0.15 0.13 -0.02 -0.04 3.06 2.97 3a1iA1 PHE 456 HD2 -0.28 0.01 -0.03 -0.04 7.28 6.94 3a1iA1 PHE 456 HE2 -0.90 0.00 -0.09 -0.04 7.38 6.35 3a1iA1 PHE 456 HZ -0.36 -0.05 -0.10 -0.04 7.32 6.77 3a1iA1 ASP 457 H -0.08 0.51 -0.33 -0.55 8.40 7.95 3a1iA1 ASP 457 HA -0.03 0.09 0.44 -0.75 4.63 4.38 3a1iA1 ASP 457 HB2 0.04 0.11 0.17 -0.04 2.71 2.98 3a1iA1 ASP 457 HB3 0.27 0.07 0.05 -0.04 2.70 3.05 3a1iA1 VAL 458 H 0.16 0.28 -0.08 -0.55 8.24 8.05 3a1iA1 VAL 458 HA 0.07 0.17 0.56 -0.75 4.13 4.18 3a1iA1 VAL 458 HB 0.33 -0.07 0.07 -0.04 2.12 2.41 3a1iA1 VAL 458 HG13 0.14 0.06 0.04 -0.04 0.97 1.17 3a1iA1 VAL 458 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 3a1iA1 THR 459 H 0.14 0.37 -0.02 -0.55 8.28 8.22 3a1iA1 THR 459 HA 0.14 0.09 0.60 -0.75 4.39 4.46 3a1iA1 THR 459 HB 0.49 -0.06 0.06 -0.04 4.32 4.77 3a1iA1 THR 459 HG23 0.35 0.03 -0.10 -0.04 1.22 1.47 3a1iA1 GLY 460 H 0.14 0.35 -0.37 -0.55 8.43 7.99 3a1iA1 GLY 460 HA2 0.20 0.12 0.31 -0.51 4.01 4.13 3a1iA1 GLY 460 HA3 0.10 0.08 0.58 -0.51 4.01 4.26 3a1iA1 HIS 461 H 0.12 -0.02 -0.23 -0.55 8.41 7.73 3a1iA1 HIS 461 HA -0.63 -0.04 0.34 -0.75 4.63 3.54 3a1iA1 HIS 461 HB2 -0.12 -0.09 -0.02 -0.04 3.26 2.99 3a1iA1 HIS 461 HB3 -0.25 0.33 0.02 -0.04 3.20 3.26 3a1iA1 HIS 461 HD2 0.07 0.06 -0.04 -0.04 6.97 7.02 3a1iA1 HIS 461 HE1 0.35 -0.03 0.05 -0.04 7.75 8.08 3a1iA1 PRO 462 HA -0.25 0.32 0.27 -0.51 4.44 4.27 3a1iA1 PRO 462 HB2 -0.03 0.02 -0.04 -0.04 2.28 2.18 3a1iA1 PRO 462 HB3 -0.13 -0.23 0.12 -0.04 2.02 1.74 3a1iA1 PRO 462 HG2 -0.08 -0.10 -0.01 -0.04 2.03 1.80 3a1iA1 PRO 462 HG3 -0.06 -0.09 -0.11 -0.04 2.03 1.73 3a1iA1 PRO 462 HD2 -0.14 0.38 -0.07 -0.04 3.68 3.81 3a1iA1 PRO 462 HD3 -0.33 -0.13 0.14 -0.04 3.65 3.29 3a1iA1 SER 463 H -0.36 0.73 0.27 -0.55 8.46 8.55 3a1iA1 SER 463 HA -0.28 0.21 0.92 -0.75 4.49 4.58 3a1iA1 SER 463 HB2 -0.39 0.09 -0.26 -0.04 3.95 3.35 3a1iA1 SER 463 HB3 -0.24 -0.08 0.05 -0.04 3.93 3.62 3a1iA1 LEU 464 H -0.13 0.84 0.28 -0.55 8.37 8.81 3a1iA1 LEU 464 HA 0.00 0.22 1.14 -0.75 4.35 4.96 3a1iA1 LEU 464 HB2 0.27 -0.09 -0.13 -0.04 1.64 1.66 3a1iA1 LEU 464 HB3 -0.01 0.07 0.11 -0.04 1.64 1.77 3a1iA1 LEU 464 HG -0.03 0.04 -0.49 -0.04 1.64 1.12 3a1iA1 LEU 464 HD13 0.00 0.02 -0.23 -0.04 0.93 0.68 3a1iA1 LEU 464 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.62 3a1iA1 SER 465 H -0.06 0.78 0.37 -0.55 8.46 9.00 3a1iA1 SER 465 HA -0.13 0.25 0.96 -0.75 4.49 4.82 3a1iA1 SER 465 HB2 -0.14 -0.10 -0.01 -0.04 3.95 3.66 3a1iA1 SER 465 HB3 -0.11 -0.03 0.22 -0.04 3.93 3.98 3a1iA1 VAL 466 H -0.11 0.70 0.30 -0.55 8.24 8.58 3a1iA1 VAL 466 HA -0.06 0.19 0.87 -0.75 4.13 4.38 3a1iA1 VAL 466 HB 0.01 -0.10 -0.12 -0.04 2.12 1.86 3a1iA1 VAL 466 HG13 -0.03 0.03 0.02 -0.04 0.97 0.95 3a1iA1 VAL 466 HG23 0.14 0.07 -0.11 -0.04 0.95 1.01 3a1iA1 PRO 467 HA -0.30 0.11 0.57 -0.51 4.44 4.31 3a1iA1 PRO 467 HB2 -1.00 0.01 0.07 -0.04 2.28 1.32 3a1iA1 PRO 467 HB3 -1.57 0.05 0.09 -0.04 2.02 0.54 3a1iA1 PRO 467 HG2 -0.37 0.23 -0.25 -0.04 2.03 1.60 3a1iA1 PRO 467 HG3 -0.34 0.04 -0.39 -0.04 2.03 1.30 3a1iA1 PRO 467 HD2 -0.14 0.04 0.05 -0.04 3.68 3.59 3a1iA1 PRO 467 HD3 -0.13 0.18 -0.17 -0.04 3.65 3.49 3a1iA1 ALA 468 H -0.06 0.55 0.42 -0.55 8.40 8.76 3a1iA1 ALA 468 HA 0.42 0.25 0.88 -0.75 4.34 5.13 3a1iA1 ALA 468 HB3 0.03 -0.04 -0.08 -0.04 1.41 1.29 3a1iA1 GLY 469 H 0.24 0.21 0.17 -0.55 8.43 8.50 3a1iA1 GLY 469 HA2 0.32 0.10 0.24 -0.51 4.01 4.16 3a1iA1 GLY 469 HA3 0.15 0.15 0.71 -0.51 4.01 4.51 3a1iA1 LEU 470 H 0.02 0.20 0.14 -0.55 8.37 8.19 3a1iA1 LEU 470 HA -0.04 0.37 0.78 -0.75 4.35 4.70 3a1iA1 LEU 470 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.50 3a1iA1 LEU 470 HB3 -0.05 -0.14 -0.27 -0.04 1.64 1.13 3a1iA1 LEU 470 HG -0.26 -0.04 -0.27 -0.04 1.64 1.03 3a1iA1 LEU 470 HD13 0.03 0.01 -0.11 -0.04 0.93 0.83 3a1iA1 LEU 470 HD23 -0.48 0.08 -0.40 -0.04 0.89 0.04 3a1iA1 VAL 471 H -0.03 0.95 0.14 -0.55 8.24 8.75 3a1iA1 VAL 471 HA 0.01 0.11 0.80 -0.75 4.13 4.29 3a1iA1 VAL 471 HB 0.01 0.09 0.03 -0.04 2.12 2.20 3a1iA1 VAL 471 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.74 3a1iA1 VAL 471 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.65 3a1iA1 ASN 472 H 0.01 0.18 0.07 -0.55 8.53 8.24 3a1iA1 ASN 472 HA 0.01 0.04 0.32 -0.75 4.76 4.37 3a1iA1 ASN 472 HB2 0.01 0.22 0.02 -0.04 2.88 3.09 3a1iA1 ASN 472 HB3 0.01 0.03 0.23 -0.04 2.79 3.02 3a1iA1 ASN 472 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 3a1iA1 ASN 472 HD22 0.01 0.05 -0.12 -0.04 7.74 7.64 3a1iA1 GLY 473 H 0.01 0.03 -0.30 -0.55 8.43 7.63 3a1iA1 GLY 473 HA2 0.06 0.01 0.21 -0.51 4.01 3.78 3a1iA1 GLY 473 HA3 0.08 0.12 0.35 -0.51 4.01 4.04 3a1iA1 LEU 474 H -0.02 0.30 -0.73 -0.55 8.37 7.38 3a1iA1 LEU 474 HA -0.17 0.30 0.92 -0.75 4.35 4.64 3a1iA1 LEU 474 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.65 3a1iA1 LEU 474 HB3 -0.06 0.01 0.09 -0.04 1.64 1.65 3a1iA1 LEU 474 HG 0.02 0.10 -0.16 -0.04 1.64 1.56 3a1iA1 LEU 474 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 3a1iA1 LEU 474 HD23 0.07 0.04 -0.10 -0.04 0.89 0.86 3a1iA1 PRO 475 HA -0.13 0.19 0.65 -0.51 4.44 4.64 3a1iA1 PRO 475 HB2 -0.28 0.15 0.02 -0.04 2.28 2.13 3a1iA1 PRO 475 HB3 -0.32 0.01 0.12 -0.04 2.02 1.79 3a1iA1 PRO 475 HG2 -1.49 0.08 -0.17 -0.04 2.03 0.42 3a1iA1 PRO 475 HG3 -1.71 0.05 -0.01 -0.04 2.03 0.32 3a1iA1 PRO 475 HD2 -0.43 0.18 0.26 -0.04 3.68 3.65 3a1iA1 PRO 475 HD3 -0.84 0.18 0.27 -0.04 3.65 3.23 3a1iA1 VAL 476 H -0.04 0.52 0.40 -0.55 8.24 8.57 3a1iA1 VAL 476 HA -0.06 0.13 0.75 -0.75 4.13 4.20 3a1iA1 VAL 476 HB -0.05 -0.04 0.01 -0.04 2.12 2.00 3a1iA1 VAL 476 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 3a1iA1 VAL 476 HG23 0.01 0.03 -0.30 -0.04 0.95 0.65 3a1iA1 GLY 477 H -0.14 0.11 0.17 -0.55 8.43 8.02 3a1iA1 GLY 477 HA2 -0.13 0.27 1.10 -0.51 4.01 4.74 3a1iA1 GLY 477 HA3 -0.16 0.02 0.22 -0.51 4.01 3.57 3a1iA1 MET 478 H -0.13 0.82 0.29 -0.55 8.47 8.90 3a1iA1 MET 478 HA -0.19 0.09 0.87 -0.75 4.52 4.54 3a1iA1 MET 478 HB2 -0.24 -0.01 -0.01 -0.04 2.15 1.84 3a1iA1 MET 478 HB3 -0.31 0.09 0.08 -0.04 2.03 1.85 3a1iA1 MET 478 HG2 -0.27 -0.01 -0.37 -0.04 2.63 1.94 3a1iA1 MET 478 HG3 -0.22 -0.03 -0.08 -0.04 2.56 2.20 3a1iA1 MET 478 HE3 -0.83 0.01 -0.16 -0.04 2.10 1.08 3a1iA1 MET 479 H -0.20 0.69 0.29 -0.55 8.47 8.70 3a1iA1 MET 479 HA -0.16 0.41 1.04 -0.75 4.52 5.06 3a1iA1 MET 479 HB2 -0.18 -0.13 -0.16 -0.04 2.15 1.64 3a1iA1 MET 479 HB3 -0.18 0.03 -0.05 -0.04 2.03 1.78 3a1iA1 MET 479 HG2 -0.23 0.00 -0.33 -0.04 2.63 2.03 3a1iA1 MET 479 HG3 -0.17 -0.02 -0.35 -0.04 2.56 1.97 3a1iA1 MET 479 HE3 0.02 0.06 -0.23 -0.04 2.10 1.91 3a1iA1 ILE 480 H -0.15 0.75 0.37 -0.55 8.25 8.66 3a1iA1 ILE 480 HA -0.17 0.23 0.89 -0.75 4.18 4.37 3a1iA1 ILE 480 HB -0.09 -0.06 0.14 -0.04 1.89 1.83 3a1iA1 ILE 480 HG12 -0.16 0.01 -0.23 -0.04 1.49 1.07 3a1iA1 ILE 480 HG13 -0.16 0.02 -0.24 -0.04 1.21 0.79 3a1iA1 ILE 480 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 3a1iA1 ILE 480 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.57 3a1iA1 THR 481 H -0.25 0.82 0.38 -0.55 8.28 8.69 3a1iA1 THR 481 HA -0.31 0.27 1.11 -0.75 4.39 4.71 3a1iA1 THR 481 HB -0.66 -0.05 0.07 -0.04 4.32 3.64 3a1iA1 THR 481 HG23 -1.16 0.05 -0.15 -0.04 1.22 -0.09 3a1iA1 GLY 482 H -0.16 0.49 0.21 -0.55 8.43 8.42 3a1iA1 GLY 482 HA2 -0.05 0.20 0.92 -0.51 4.01 4.56 3a1iA1 GLY 482 HA3 -0.03 -0.00 0.36 -0.51 4.01 3.83 3a1iA1 ARG 483 H 0.06 0.21 0.18 -0.55 8.46 8.36 3a1iA1 ARG 483 HA 0.27 0.07 0.43 -0.75 4.34 4.35 3a1iA1 ARG 483 HB2 0.10 -0.04 0.10 -0.04 1.90 2.02 3a1iA1 ARG 483 HB3 0.15 0.05 0.04 -0.04 1.80 2.00 3a1iA1 ARG 483 HG2 0.15 -0.03 0.06 -0.04 1.67 1.82 3a1iA1 ARG 483 HG3 0.11 0.09 0.13 -0.04 1.67 1.95 3a1iA1 ARG 483 HD2 0.10 -0.05 0.03 -0.04 3.22 3.26 3a1iA1 ARG 483 HD3 0.08 0.16 0.05 -0.04 3.22 3.47 3a1iA1 HIS 484 H 0.28 0.14 0.16 -0.55 8.41 8.44 3a1iA1 HIS 484 HA -0.23 0.03 0.47 -0.75 4.63 4.15 3a1iA1 HIS 484 HB2 0.01 -0.01 0.16 -0.04 3.26 3.38 3a1iA1 HIS 484 HB3 -0.11 0.04 -0.01 -0.04 3.20 3.08 3a1iA1 HIS 484 HD2 -0.19 0.03 0.02 -0.04 6.97 6.79 3a1iA1 HIS 484 HE1 -0.89 -0.01 -0.07 -0.04 7.75 6.74 3a1iA1 PHE 485 H -0.40 0.11 0.27 -0.55 8.34 7.76 3a1iA1 PHE 485 HA 0.09 -0.08 0.42 -0.75 4.62 4.29 3a1iA1 PHE 485 HB2 0.09 0.27 -0.03 -0.04 3.15 3.44 3a1iA1 PHE 485 HB3 0.08 -0.01 0.24 -0.04 3.06 3.34 3a1iA1 PHE 485 HD2 0.10 0.01 -0.08 -0.04 7.28 7.27 3a1iA1 PHE 485 HE2 0.08 0.00 -0.10 -0.04 7.38 7.32 3a1iA1 PHE 485 HZ 0.07 0.09 -0.05 -0.04 7.32 7.38 3a1iA1 ASP 486 H 0.07 0.57 -0.27 -0.55 8.40 8.23 3a1iA1 ASP 486 HA 0.13 0.17 0.84 -0.75 4.63 5.02 3a1iA1 ASP 486 HB2 0.10 0.11 -0.09 -0.04 2.71 2.79 3a1iA1 ASP 486 HB3 0.07 0.06 0.09 -0.04 2.70 2.88 3a1iA1 ASP 487 H 0.16 0.15 -0.34 -0.55 8.40 7.81 3a1iA1 ASP 487 HA 0.06 0.12 0.36 -0.75 4.63 4.41 3a1iA1 ASP 487 HB2 0.01 0.01 -0.01 -0.04 2.71 2.68 3a1iA1 ASP 487 HB3 -0.12 0.07 -0.02 -0.04 2.70 2.58 3a1iA1 ALA 488 H 0.25 0.11 -0.36 -0.55 8.40 7.85 3a1iA1 ALA 488 HA 0.21 0.07 0.30 -0.75 4.34 4.16 3a1iA1 ALA 488 HB3 0.13 0.01 -0.03 -0.04 1.41 1.48 3a1iA1 THR 489 H 0.07 0.20 -0.24 -0.55 8.28 7.76 3a1iA1 THR 489 HA 0.03 0.10 0.41 -0.75 4.39 4.17 3a1iA1 THR 489 HB 0.04 0.11 0.07 -0.04 4.32 4.49 3a1iA1 THR 489 HG23 0.03 0.02 -0.09 -0.04 1.22 1.13 3a1iA1 VAL 490 H 0.02 0.33 -0.24 -0.55 8.24 7.80 3a1iA1 VAL 490 HA -0.02 0.05 0.30 -0.75 4.13 3.71 3a1iA1 VAL 490 HB 0.01 0.06 0.08 -0.04 2.12 2.23 3a1iA1 VAL 490 HG13 -0.00 -0.01 -0.25 -0.04 0.97 0.67 3a1iA1 VAL 490 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 3a1iA1 LEU 491 H -0.05 0.60 -0.17 -0.55 8.37 8.20 3a1iA1 LEU 491 HA -0.09 -0.00 0.40 -0.75 4.35 3.90 3a1iA1 LEU 491 HB2 -0.04 0.11 0.13 -0.04 1.64 1.80 3a1iA1 LEU 491 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 3a1iA1 LEU 491 HG -0.39 0.03 -0.04 -0.04 1.64 1.20 3a1iA1 LEU 491 HD13 -0.30 -0.03 -0.14 -0.04 0.93 0.41 3a1iA1 LEU 491 HD23 -0.34 -0.00 -0.10 -0.04 0.89 0.41 3a1iA1 ARG 492 H 0.01 0.53 -0.13 -0.55 8.46 8.31 3a1iA1 ARG 492 HA 0.02 0.15 0.47 -0.75 4.34 4.22 3a1iA1 ARG 492 HB2 0.03 -0.01 0.06 -0.04 1.90 1.93 3a1iA1 ARG 492 HB3 0.02 0.01 0.14 -0.04 1.80 1.93 3a1iA1 ARG 492 HG2 0.03 -0.06 -0.25 -0.04 1.67 1.34 3a1iA1 ARG 492 HG3 0.03 0.12 -0.02 -0.04 1.67 1.76 3a1iA1 ARG 492 HD2 0.03 0.03 -0.18 -0.04 3.22 3.06 3a1iA1 ARG 492 HD3 0.03 0.44 0.06 -0.04 3.22 3.71 3a1iA1 VAL 493 H 0.01 0.55 -0.22 -0.55 8.24 8.03 3a1iA1 VAL 493 HA 0.04 0.02 0.35 -0.75 4.13 3.78 3a1iA1 VAL 493 HB -0.01 0.10 0.05 -0.04 2.12 2.21 3a1iA1 VAL 493 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.74 3a1iA1 VAL 493 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 3a1iA1 GLY 494 H 0.00 0.46 -0.26 -0.55 8.43 8.08 3a1iA1 GLY 494 HA2 0.08 0.02 0.34 -0.51 4.01 3.95 3a1iA1 GLY 494 HA3 0.02 0.01 0.26 -0.51 4.01 3.79 3a1iA1 ARG 495 H 0.03 0.74 -0.14 -0.55 8.46 8.53 3a1iA1 ARG 495 HA 0.05 -0.13 0.44 -0.75 4.34 3.95 3a1iA1 ARG 495 HB2 0.04 -0.12 0.05 -0.04 1.90 1.83 3a1iA1 ARG 495 HB3 0.04 0.32 0.26 -0.04 1.80 2.38 3a1iA1 ARG 495 HG2 0.06 -0.02 -0.16 -0.04 1.67 1.50 3a1iA1 ARG 495 HG3 0.04 0.04 -0.21 -0.04 1.67 1.50 3a1iA1 ARG 495 HD2 0.04 -0.04 0.11 -0.04 3.22 3.29 3a1iA1 ARG 495 HD3 0.08 -0.17 -0.01 -0.04 3.22 3.08 3a1iA1 ALA 496 H 0.05 0.83 0.03 -0.55 8.40 8.77 3a1iA1 ALA 496 HA 0.04 -0.03 0.37 -0.75 4.34 3.96 3a1iA1 ALA 496 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 3a1iA1 PHE 497 H 0.19 0.64 -0.28 -0.55 8.34 8.33 3a1iA1 PHE 497 HA 0.01 -0.02 0.40 -0.75 4.62 4.26 3a1iA1 PHE 497 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.12 3a1iA1 PHE 497 HB3 -0.01 0.12 0.11 -0.04 3.06 3.23 3a1iA1 PHE 497 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.15 3a1iA1 PHE 497 HE2 -0.00 0.12 -0.03 -0.04 7.38 7.43 3a1iA1 PHE 497 HZ 0.02 0.04 0.05 -0.04 7.32 7.39 3a1iA1 GLU 498 H 0.05 0.47 -0.18 -0.55 8.60 8.39 3a1iA1 GLU 498 HA -0.22 0.08 0.38 -0.75 4.29 3.79 3a1iA1 GLU 498 HB2 0.01 0.18 0.26 -0.04 2.09 2.50 3a1iA1 GLU 498 HB3 -0.01 -0.08 -0.04 -0.04 1.99 1.82 3a1iA1 GLU 498 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 3a1iA1 GLU 498 HG3 0.06 0.22 0.09 -0.04 2.34 2.66 3a1iA1 LYS 499 H -0.02 0.48 -0.10 -0.55 8.42 8.22 3a1iA1 LYS 499 HA -0.03 -0.05 0.35 -0.75 4.32 3.84 3a1iA1 LYS 499 HB2 -0.01 0.13 0.10 -0.04 1.87 2.06 3a1iA1 LYS 499 HB3 -0.01 -0.07 0.00 -0.04 1.79 1.68 3a1iA1 LYS 499 HG2 0.00 -0.09 0.01 -0.04 1.46 1.34 3a1iA1 LYS 499 HG3 0.01 0.21 0.03 -0.04 1.46 1.67 3a1iA1 LYS 499 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 3a1iA1 LYS 499 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 3a1iA1 LYS 499 HE2 0.02 -0.09 -0.04 -0.04 2.99 2.84 3a1iA1 LYS 499 HE3 0.03 0.01 -0.17 -0.04 2.99 2.82 3a1iA1 LEU 500 H -0.07 0.44 -0.19 -0.55 8.37 8.01 3a1iA1 LEU 500 HA -0.03 -0.03 0.40 -0.75 4.35 3.94 3a1iA1 LEU 500 HB2 0.01 -0.04 0.06 -0.04 1.64 1.62 3a1iA1 LEU 500 HB3 -0.06 0.10 0.15 -0.04 1.64 1.78 3a1iA1 LEU 500 HG -0.01 0.04 -0.29 -0.04 1.64 1.34 3a1iA1 LEU 500 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3a1iA1 LEU 500 HD23 0.11 -0.01 -0.17 -0.04 0.89 0.78 3a1iA1 ARG 501 H -0.40 0.76 0.01 -0.55 8.46 8.27 3a1iA1 ARG 501 HA -0.18 -0.09 0.38 -0.75 4.34 3.69 3a1iA1 ARG 501 HB2 -1.16 -0.08 0.10 -0.04 1.90 0.72 3a1iA1 ARG 501 HB3 -0.48 0.08 0.14 -0.04 1.80 1.50 3a1iA1 ARG 501 HG2 -0.05 0.04 -0.23 -0.04 1.67 1.39 3a1iA1 ARG 501 HG3 -0.09 -0.10 -0.03 -0.04 1.67 1.41 3a1iA1 ARG 501 HD2 0.30 -0.15 -0.20 -0.04 3.22 3.13 3a1iA1 ARG 501 HD3 -0.16 0.04 -0.04 -0.04 3.22 3.02 3a1iA1 GLY 502 H -0.12 0.50 -0.36 -0.55 8.43 7.91 3a1iA1 GLY 502 HA2 -0.03 -0.04 0.30 -0.51 4.01 3.72 3a1iA1 GLY 502 HA3 -0.03 0.08 0.65 -0.51 4.01 4.19 3a1iA1 ALA 503 H -0.00 0.01 0.11 -0.55 8.40 7.97 3a1iA1 ALA 503 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 3a1iA1 ALA 503 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 3a1iA1 PHE 504 H 0.20 0.06 0.19 -0.55 8.34 8.24 3a1iA1 PHE 504 HA 0.04 0.16 0.73 -0.75 4.62 4.80 3a1iA1 PHE 504 HB2 0.02 0.02 0.08 -0.04 3.15 3.23 3a1iA1 PHE 504 HB3 0.07 -0.00 0.15 -0.04 3.06 3.23 3a1iA1 PHE 504 HD2 0.12 0.14 -0.12 -0.04 7.28 7.38 3a1iA1 PHE 504 HE2 -0.05 -0.10 -0.04 -0.04 7.38 7.15 3a1iA1 PHE 504 HZ -0.25 -0.01 -0.09 -0.04 7.32 6.93 3a1iA1 PRO 505 HA 0.02 -0.05 0.39 -0.51 4.44 4.28 3a1iA1 PRO 505 HB2 0.11 0.15 -0.04 -0.04 2.28 2.45 3a1iA1 PRO 505 HB3 -0.05 -0.04 0.09 -0.04 2.02 1.98 3a1iA1 PRO 505 HG2 -0.26 0.06 -0.03 -0.04 2.03 1.76 3a1iA1 PRO 505 HG3 -0.26 -0.03 0.01 -0.04 2.03 1.71 3a1iA1 PRO 505 HD2 -1.61 0.07 0.17 -0.04 3.68 2.27 3a1iA1 PRO 505 HD3 -0.35 0.17 0.17 -0.04 3.65 3.60 3a1iA1 THR 506 H -0.03 0.02 0.20 -0.55 8.28 7.93 3a1iA1 THR 506 HA 0.07 0.34 0.82 -0.75 4.39 4.87 3a1iA1 THR 506 HB -0.08 -0.11 0.14 -0.04 4.32 4.23 3a1iA1 THR 506 HG23 -0.14 -0.26 -0.00 -0.04 1.22 0.77 3a1iA1 PRO 507 HA -1.87 0.10 0.40 -0.51 4.44 2.56 3a1iA1 PRO 507 HB2 -0.69 0.26 -0.19 -0.04 2.28 1.63 3a1iA1 PRO 507 HB3 -2.40 -0.03 -0.10 -0.04 2.02 -0.55 3a1iA1 PRO 507 HG2 -0.34 0.00 -0.04 -0.04 2.03 1.61 3a1iA1 PRO 507 HG3 -0.29 0.01 -0.14 -0.04 2.03 1.58 3a1iA1 PRO 507 HD2 -0.16 0.14 0.29 -0.04 3.68 3.90 3a1iA1 PRO 507 HD3 -0.17 0.24 0.19 -0.04 3.65 3.86 3a1iA1 ALA 508 H -0.32 0.01 -0.62 -0.55 8.40 6.92 3a1iA1 ALA 508 HA -0.18 0.15 0.65 -0.75 4.34 4.20 3a1iA1 ALA 508 HB3 -0.12 -0.00 0.03 -0.04 1.41 1.28 3a1iA1 GLU 509 H -0.26 0.75 -0.29 -0.55 8.60 8.25 3a1iA1 GLU 509 HA -0.08 0.16 0.61 -0.75 4.29 4.21 3a1iA1 GLU 509 HB2 -0.10 0.06 0.21 -0.04 2.09 2.22 3a1iA1 GLU 509 HB3 -0.06 -0.01 0.09 -0.04 1.99 1.97 3a1iA1 GLU 509 HG2 -0.05 0.04 -0.05 -0.04 2.34 2.24 3a1iA1 GLU 509 HG3 -0.09 -0.06 -0.05 -0.04 2.34 2.11