============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 3 1.040 -4.687 -13.312 -36.509 -99.200 -91.000 TRP6 3 1.020 -6.485 -12.444 -37.765 -99.200 -91.000 PHE 21 1.000 -9.216 -33.337 -26.932 -99.200 -91.000 TRP 25 1.040 5.467 -27.506 -25.159 -99.200 -91.000 TRP6 25 1.020 7.318 -28.467 -24.053 -99.200 -91.000 TYR 28 0.840 11.935 -17.040 -24.066 -99.200 -91.000 TYR 29 0.840 6.418 -13.233 -32.412 -99.200 -91.000 PHE 50 1.000 -4.187 -26.922 -31.505 -99.200 -91.000 HIS 62 0.900 -13.552 -7.533 -22.763 -99.200 -91.000 TYR 69 0.840 -0.102 -12.030 -28.160 -99.200 -91.000 TYR 79 0.840 4.095 -24.821 -32.383 -99.200 -91.000 TYR 84 0.840 3.529 -16.825 -19.107 -99.200 -91.000 PHE 93 1.000 -3.306 -15.953 -7.496 -99.200 -91.000 PHE 110 1.000 -8.867 -12.418 -8.458 -99.200 -91.000 TYR 120 0.840 -16.297 -9.205 -26.245 -99.200 -91.000 TYR 126 0.840 -19.422 -15.808 -30.786 -99.200 -91.000 HIS 128 0.900 -15.469 -20.637 -21.845 -99.200 -91.000 PHE 149 1.000 -13.429 -17.829 -25.461 -99.200 -91.000 PHE 159 1.000 -16.613 -32.775 -23.484 -99.200 -91.000 TRP 163 1.040 -18.038 -25.285 -12.937 -99.200 -91.000 TRP6 163 1.020 -16.551 -27.065 -12.511 -99.200 -91.000 PHE 171 1.000 -35.616 -30.644 -20.395 -99.200 -91.000 PHE 174 1.000 -25.067 -27.413 -23.321 -99.200 -91.000 TRP 181 1.040 -25.950 -23.897 -13.331 -99.200 -91.000 TRP6 181 1.020 -27.759 -24.220 -11.858 -99.200 -91.000 PHE 183 1.000 -19.786 -14.472 -12.382 -99.200 -91.000 TYR 188 0.840 -18.619 -24.183 -4.244 -99.200 -91.000 TYR 193 0.840 -10.067 -18.157 0.105 -99.200 -91.000 TYR 198 0.840 -23.126 -29.122 -7.400 -99.200 -91.000 TYR 214 0.840 -27.905 -30.513 -3.532 -99.200 -91.000 TYR 227 0.840 -26.715 -18.712 -0.500 -99.200 -91.000 TRP 234 1.040 -26.197 -21.636 -8.730 -99.200 -91.000 TRP6 234 1.020 -25.389 -21.770 -6.517 -99.200 -91.000 PHE 244 1.000 -22.344 -13.743 -17.914 -99.200 -91.000 TYR 246 0.840 -28.640 -7.461 -11.197 -99.200 -91.000 PHE 254 1.000 -25.425 -5.244 -4.727 -99.200 -91.000 TYR 255 0.840 -14.610 -4.098 -5.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a4oX1 ASP 7 HA 0.10 -0.01 0.06 -0.75 4.63 4.02 3a4oX1 ASP 7 HB2 0.03 0.01 -0.05 -0.04 2.71 2.66 3a4oX1 ASP 7 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 3a4oX1 ALA 8 H 0.07 0.22 0.07 -0.55 8.40 8.22 3a4oX1 ALA 8 HA -0.09 0.02 0.39 -0.75 4.34 3.91 3a4oX1 ALA 8 HB3 -0.11 -0.02 0.12 -0.04 1.41 1.36 3a4oX1 TRP 9 H 0.48 0.04 -0.23 -0.55 7.97 7.71 3a4oX1 TRP 9 HA 0.03 0.14 0.53 -0.75 4.62 4.56 3a4oX1 TRP 9 HB2 0.01 -0.02 0.08 -0.04 3.23 3.27 3a4oX1 TRP 9 HB3 0.02 -0.14 0.23 -0.04 3.23 3.31 3a4oX1 TRP 9 HD1 0.05 0.07 -0.15 -0.04 7.22 7.15 3a4oX1 TRP 9 HE1 0.04 -0.04 -0.02 -0.04 10.20 10.14 3a4oX1 TRP 9 HE3 0.01 -0.06 0.02 -0.04 7.59 7.52 3a4oX1 TRP 9 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.42 3a4oX1 TRP 9 HZ3 0.01 -0.03 0.03 -0.04 7.13 7.09 3a4oX1 TRP 9 HH2 0.01 0.01 0.04 -0.04 7.19 7.21 3a4oX1 GLU 10 H 0.05 0.64 -0.31 -0.55 8.60 8.43 3a4oX1 GLU 10 HA 0.09 0.14 1.09 -0.75 4.29 4.86 3a4oX1 GLU 10 HB2 0.05 0.31 0.10 -0.04 2.09 2.51 3a4oX1 GLU 10 HB3 0.03 -0.11 -0.08 -0.04 1.99 1.80 3a4oX1 GLU 10 HG2 0.09 -0.05 -0.11 -0.04 2.34 2.22 3a4oX1 GLU 10 HG3 0.04 -0.07 -0.01 -0.04 2.34 2.27 3a4oX1 ILE 11 H 0.03 0.31 0.30 -0.55 8.25 8.34 3a4oX1 ILE 11 HA 0.02 0.15 0.77 -0.75 4.18 4.36 3a4oX1 ILE 11 HB -0.00 0.02 -0.20 -0.04 1.89 1.66 3a4oX1 ILE 11 HG12 -0.09 0.19 -0.06 -0.04 1.49 1.49 3a4oX1 ILE 11 HG13 -0.02 -0.00 0.06 -0.04 1.21 1.21 3a4oX1 ILE 11 HG23 -0.03 0.10 -0.14 -0.04 0.93 0.81 3a4oX1 ILE 11 HD13 -0.63 -0.04 -0.13 -0.04 0.88 0.04 3a4oX1 PRO 12 HA -0.02 0.03 0.55 -0.51 4.44 4.48 3a4oX1 PRO 12 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 3a4oX1 PRO 12 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 3a4oX1 PRO 12 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 3a4oX1 PRO 12 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 3a4oX1 PRO 12 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 3a4oX1 PRO 12 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 3a4oX1 ARG 13 H -0.04 0.08 0.14 -0.55 8.46 8.09 3a4oX1 ARG 13 HA -0.07 0.13 0.51 -0.75 4.34 4.16 3a4oX1 ARG 13 HB2 -0.06 0.02 0.14 -0.04 1.90 1.96 3a4oX1 ARG 13 HB3 -0.06 -0.09 0.20 -0.04 1.80 1.80 3a4oX1 ARG 13 HG2 -0.19 0.01 0.06 -0.04 1.67 1.50 3a4oX1 ARG 13 HG3 -0.15 0.02 0.03 -0.04 1.67 1.53 3a4oX1 ARG 13 HD2 -0.10 0.02 0.03 -0.04 3.22 3.13 3a4oX1 ARG 13 HD3 -0.10 -0.06 0.07 -0.04 3.22 3.09 3a4oX1 GLU 14 H -0.03 0.21 0.15 -0.55 8.60 8.38 3a4oX1 GLU 14 HA -0.00 0.06 0.36 -0.75 4.29 3.95 3a4oX1 GLU 14 HB2 0.01 0.03 0.01 -0.04 2.09 2.09 3a4oX1 GLU 14 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 3a4oX1 GLU 14 HG2 -0.00 0.60 -0.28 -0.04 2.34 2.62 3a4oX1 GLU 14 HG3 -0.01 -0.02 -0.15 -0.04 2.34 2.13 3a4oX1 SER 15 H -0.00 0.40 -1.31 -0.55 8.46 7.00 3a4oX1 SER 15 HA 0.07 0.06 0.54 -0.75 4.49 4.41 3a4oX1 SER 15 HB2 0.11 -0.11 0.10 -0.04 3.95 4.01 3a4oX1 SER 15 HB3 0.05 0.05 0.03 -0.04 3.93 4.02 3a4oX1 ILE 16 H 0.01 -0.03 -0.33 -0.55 8.25 7.36 3a4oX1 ILE 16 HA 0.06 0.48 0.96 -0.75 4.18 4.92 3a4oX1 ILE 16 HB 0.10 -0.08 0.06 -0.04 1.89 1.93 3a4oX1 ILE 16 HG12 -0.04 0.01 -0.21 -0.04 1.49 1.21 3a4oX1 ILE 16 HG13 0.12 -0.00 -0.15 -0.04 1.21 1.14 3a4oX1 ILE 16 HG23 0.17 -0.01 -0.23 -0.04 0.93 0.82 3a4oX1 ILE 16 HD13 -0.09 0.06 -0.18 -0.04 0.88 0.63 3a4oX1 LYS 17 H 0.11 0.34 0.15 -0.55 8.42 8.46 3a4oX1 LYS 17 HA 0.03 0.16 0.85 -0.75 4.32 4.61 3a4oX1 LYS 17 HB2 0.09 0.08 -0.16 -0.04 1.87 1.84 3a4oX1 LYS 17 HB3 0.22 -0.08 0.07 -0.04 1.79 1.96 3a4oX1 LYS 17 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 3a4oX1 LYS 17 HG3 0.09 -0.01 -0.08 -0.04 1.46 1.42 3a4oX1 LYS 17 HD2 0.34 -0.08 -0.24 -0.04 1.69 1.67 3a4oX1 LYS 17 HD3 0.09 0.05 -1.06 -0.04 1.68 0.72 3a4oX1 LYS 17 HE2 0.05 0.05 -0.09 -0.04 2.99 2.96 3a4oX1 LYS 17 HE3 0.10 -0.05 -0.10 -0.04 2.99 2.90 3a4oX1 LEU 18 H -0.08 0.20 0.04 -0.55 8.37 7.99 3a4oX1 LEU 18 HA -0.05 -0.09 0.54 -0.75 4.35 4.00 3a4oX1 LEU 18 HB2 -0.45 0.05 0.06 -0.04 1.64 1.26 3a4oX1 LEU 18 HB3 -0.65 0.03 -0.04 -0.04 1.64 0.94 3a4oX1 LEU 18 HG -0.19 0.04 -0.02 -0.04 1.64 1.42 3a4oX1 LEU 18 HD13 -0.94 0.02 -0.05 -0.04 0.93 -0.08 3a4oX1 LEU 18 HD23 -0.16 -0.02 -0.15 -0.04 0.89 0.52 3a4oX1 VAL 19 H 0.11 -0.03 0.05 -0.55 8.24 7.82 3a4oX1 VAL 19 HA 0.10 0.26 0.91 -0.75 4.13 4.65 3a4oX1 VAL 19 HB -0.02 -0.21 0.11 -0.04 2.12 1.96 3a4oX1 VAL 19 HG13 0.10 0.01 -0.07 -0.04 0.97 0.97 3a4oX1 VAL 19 HG23 0.04 0.04 -0.27 -0.04 0.95 0.72 3a4oX1 LYS 20 H 0.06 0.13 0.14 -0.55 8.42 8.19 3a4oX1 LYS 20 HA 0.08 0.15 0.56 -0.75 4.32 4.36 3a4oX1 LYS 20 HB2 -0.01 0.09 0.16 -0.04 1.87 2.06 3a4oX1 LYS 20 HB3 -0.04 -0.04 0.14 -0.04 1.79 1.80 3a4oX1 LYS 20 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 3a4oX1 LYS 20 HG3 -0.06 -0.18 0.21 -0.04 1.46 1.39 3a4oX1 LYS 20 HD2 -0.00 0.04 0.05 -0.04 1.69 1.75 3a4oX1 LYS 20 HD3 -0.01 0.04 0.06 -0.04 1.68 1.74 3a4oX1 LYS 20 HE2 0.01 0.00 0.07 -0.04 2.99 3.03 3a4oX1 LYS 20 HE3 0.03 -0.03 0.04 -0.04 2.99 2.98 3a4oX1 ARG 21 H -0.16 0.14 0.22 -0.55 8.46 8.11 3a4oX1 ARG 21 HA -1.55 0.12 0.72 -0.75 4.34 2.88 3a4oX1 ARG 21 HB2 -0.37 0.05 0.06 -0.04 1.90 1.60 3a4oX1 ARG 21 HB3 -0.84 0.01 0.04 -0.04 1.80 0.97 3a4oX1 ARG 21 HG2 -0.83 0.03 -0.04 -0.04 1.67 0.78 3a4oX1 ARG 21 HG3 -0.13 -0.05 0.06 -0.04 1.67 1.52 3a4oX1 ARG 21 HD2 -0.16 -0.00 -0.00 -0.04 3.22 3.01 3a4oX1 ARG 21 HD3 0.04 0.02 0.01 -0.04 3.22 3.24 3a4oX1 LEU 22 H -0.18 -0.08 0.00 -0.55 8.37 7.57 3a4oX1 LEU 22 HA -0.10 -0.03 0.32 -0.75 4.35 3.80 3a4oX1 LEU 22 HB2 -0.20 0.81 0.01 -0.04 1.64 2.22 3a4oX1 LEU 22 HB3 -0.08 -0.15 0.18 -0.04 1.64 1.55 3a4oX1 LEU 22 HG -0.10 -0.13 -0.40 -0.04 1.64 0.98 3a4oX1 LEU 22 HD13 -0.01 -0.01 -0.37 -0.04 0.93 0.50 3a4oX1 LEU 22 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3a4oX1 GLY 23 H -0.14 0.09 0.31 -0.55 8.43 8.15 3a4oX1 GLY 23 HA2 -0.13 0.21 1.00 -0.51 4.01 4.58 3a4oX1 GLY 23 HA3 -0.09 -0.03 0.37 -0.51 4.01 3.75 3a4oX1 ALA 24 H -0.09 0.25 0.27 -0.55 8.40 8.28 3a4oX1 ALA 24 HA -0.07 0.04 0.88 -0.75 4.34 4.44 3a4oX1 ALA 24 HB3 -0.10 0.04 0.08 -0.04 1.41 1.38 3a4oX1 GLY 25 H -0.04 0.67 0.38 -0.55 8.43 8.89 3a4oX1 GLY 25 HA2 -0.07 0.21 0.74 -0.51 4.01 4.38 3a4oX1 GLY 25 HA3 -0.04 -0.04 0.38 -0.51 4.01 3.79 3a4oX1 GLN 26 H -0.30 0.18 0.13 -0.55 8.47 7.94 3a4oX1 GLN 26 HA -0.33 0.21 0.77 -0.75 4.36 4.26 3a4oX1 GLN 26 HB2 -0.35 0.03 0.10 -0.04 2.15 1.88 3a4oX1 GLN 26 HB3 -0.79 -0.03 0.13 -0.04 2.02 1.30 3a4oX1 GLN 26 HG2 -0.42 0.01 0.09 -0.04 2.40 2.04 3a4oX1 GLN 26 HG3 -1.47 0.02 0.18 -0.04 2.39 1.09 3a4oX1 GLN 26 HE21 -0.11 0.02 0.06 -0.04 6.97 6.91 3a4oX1 GLN 26 HE22 -0.13 -0.01 0.07 -0.04 7.69 7.57 3a4oX1 PHE 27 H -0.11 0.02 -0.35 -0.55 8.34 7.35 3a4oX1 PHE 27 HA -0.05 0.20 0.57 -0.75 4.62 4.59 3a4oX1 PHE 27 HB2 0.01 -0.02 -0.07 -0.04 3.15 3.03 3a4oX1 PHE 27 HB3 -0.01 -0.06 0.11 -0.04 3.06 3.06 3a4oX1 PHE 27 HD2 -0.03 -0.05 -0.14 -0.04 7.28 7.02 3a4oX1 PHE 27 HE2 -0.09 0.05 -0.00 -0.04 7.38 7.30 3a4oX1 PHE 27 HZ -0.08 0.02 -0.01 -0.04 7.32 7.21 3a4oX1 GLY 28 H -0.03 0.28 0.07 -0.55 8.43 8.20 3a4oX1 GLY 28 HA2 -0.01 0.12 0.39 -0.51 4.01 4.00 3a4oX1 GLY 28 HA3 -0.02 -0.02 1.06 -0.51 4.01 4.52 3a4oX1 GLU 29 H 0.08 0.05 0.34 -0.55 8.60 8.52 3a4oX1 GLU 29 HA -0.03 0.12 1.09 -0.75 4.29 4.71 3a4oX1 GLU 29 HB2 -0.03 0.03 0.02 -0.04 2.09 2.07 3a4oX1 GLU 29 HB3 -0.22 0.20 0.15 -0.04 1.99 2.09 3a4oX1 GLU 29 HG2 -0.04 0.06 -0.24 -0.04 2.34 2.09 3a4oX1 GLU 29 HG3 0.06 -0.17 -0.20 -0.04 2.34 1.99 3a4oX1 VAL 30 H -0.22 0.82 0.42 -0.55 8.24 8.72 3a4oX1 VAL 30 HA 0.03 0.28 1.09 -0.75 4.13 4.77 3a4oX1 VAL 30 HB -0.08 -0.13 0.13 -0.04 2.12 1.99 3a4oX1 VAL 30 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 3a4oX1 VAL 30 HG23 -0.03 0.08 -0.17 -0.04 0.95 0.79 3a4oX1 TRP 31 H 0.18 0.45 0.32 -0.55 7.97 8.37 3a4oX1 TRP 31 HA -0.07 0.33 0.92 -0.75 4.62 5.04 3a4oX1 TRP 31 HB2 -0.13 -0.02 0.11 -0.04 3.23 3.14 3a4oX1 TRP 31 HB3 -0.09 -0.15 0.13 -0.04 3.23 3.08 3a4oX1 TRP 31 HD1 -0.11 0.05 -0.14 -0.04 7.22 6.98 3a4oX1 TRP 31 HE1 -0.03 -0.06 -0.09 -0.04 10.20 9.98 3a4oX1 TRP 31 HE3 -0.05 0.04 -0.51 -0.04 7.59 7.03 3a4oX1 TRP 31 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.31 3a4oX1 TRP 31 HZ3 -0.01 0.17 -0.18 -0.04 7.13 7.06 3a4oX1 TRP 31 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.07 3a4oX1 MET 32 H 0.15 0.53 0.24 -0.55 8.47 8.85 3a4oX1 MET 32 HA -0.18 0.24 0.77 -0.75 4.52 4.59 3a4oX1 MET 32 HB2 -0.14 -0.01 0.02 -0.04 2.15 1.97 3a4oX1 MET 32 HB3 -0.07 -0.27 0.25 -0.04 2.03 1.90 3a4oX1 MET 32 HG2 -0.56 0.05 0.15 -0.04 2.63 2.23 3a4oX1 MET 32 HG3 -0.25 -0.02 0.08 -0.04 2.56 2.34 3a4oX1 MET 32 HE3 -0.03 -0.24 0.09 -0.04 2.10 1.88 3a4oX1 GLY 33 H 0.02 -0.08 -0.18 -0.55 8.43 7.65 3a4oX1 GLY 33 HA2 -0.12 0.13 0.49 -0.51 4.01 4.00 3a4oX1 GLY 33 HA3 -0.05 -0.08 0.23 -0.51 4.01 3.60 3a4oX1 TYR 34 H 0.06 0.03 0.25 -0.55 8.29 8.08 3a4oX1 TYR 34 HA 0.07 0.48 0.80 -0.75 4.56 5.16 3a4oX1 TYR 34 HB2 0.04 -0.04 0.03 -0.04 3.06 3.04 3a4oX1 TYR 34 HB3 0.07 -0.13 -0.09 -0.04 2.98 2.78 3a4oX1 TYR 34 HD2 0.03 -0.05 -0.25 -0.04 7.15 6.85 3a4oX1 TYR 34 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 3a4oX1 TYR 35 H 0.34 0.27 0.15 -0.55 8.29 8.50 3a4oX1 TYR 35 HA 0.10 0.24 0.89 -0.75 4.56 5.03 3a4oX1 TYR 35 HB2 0.10 -0.01 -0.07 -0.04 3.06 3.04 3a4oX1 TYR 35 HB3 0.08 0.02 0.15 -0.04 2.98 3.19 3a4oX1 TYR 35 HD2 0.05 0.05 -0.26 -0.04 7.15 6.95 3a4oX1 TYR 35 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.71 3a4oX1 ASN 36 H 0.25 0.79 0.31 -0.55 8.53 9.33 3a4oX1 ASN 36 HA 0.12 -0.02 0.31 -0.75 4.76 4.42 3a4oX1 ASN 36 HB2 0.16 0.09 -0.33 -0.04 2.88 2.76 3a4oX1 ASN 36 HB3 0.06 -0.03 0.21 -0.04 2.79 2.99 3a4oX1 ASN 36 HD21 0.13 -0.01 0.00 -0.04 7.03 7.11 3a4oX1 ASN 36 HD22 0.08 0.01 -0.02 -0.04 7.74 7.77 3a4oX1 ASN 37 H 0.16 -0.02 -0.61 -0.55 8.53 7.52 3a4oX1 ASN 37 HA -0.08 -0.04 0.15 -0.75 4.76 4.03 3a4oX1 ASN 37 HB2 -0.06 0.09 0.20 -0.04 2.88 3.07 3a4oX1 ASN 37 HB3 -0.14 -0.07 0.11 -0.04 2.79 2.64 3a4oX1 ASN 37 HD21 0.02 -0.12 -0.26 -0.04 7.03 6.63 3a4oX1 ASN 37 HD22 0.01 1.58 0.21 -0.04 7.74 9.50 3a4oX1 SER 38 H -0.17 0.08 0.07 -0.55 8.46 7.89 3a4oX1 SER 38 HA -0.02 -0.04 0.34 -0.75 4.49 4.01 3a4oX1 SER 38 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 3a4oX1 SER 38 HB3 -0.03 -0.05 -0.03 -0.04 3.93 3.79 3a4oX1 THR 39 H 0.28 0.04 -0.65 -0.55 8.28 7.40 3a4oX1 THR 39 HA 0.16 0.15 1.01 -0.75 4.39 4.95 3a4oX1 THR 39 HB 0.22 -0.14 0.12 -0.04 4.32 4.48 3a4oX1 THR 39 HG23 0.13 0.03 -0.11 -0.04 1.22 1.23 3a4oX1 LYS 40 H 0.17 0.00 0.08 -0.55 8.42 8.12 3a4oX1 LYS 40 HA -0.21 0.23 0.51 -0.75 4.32 4.09 3a4oX1 LYS 40 HB2 0.15 -0.06 0.11 -0.04 1.87 2.03 3a4oX1 LYS 40 HB3 -0.20 0.03 0.10 -0.04 1.79 1.68 3a4oX1 LYS 40 HG2 0.13 -0.02 0.06 -0.04 1.46 1.60 3a4oX1 LYS 40 HG3 0.17 -0.01 0.07 -0.04 1.46 1.65 3a4oX1 LYS 40 HD2 0.18 -0.03 0.08 -0.04 1.69 1.88 3a4oX1 LYS 40 HD3 0.14 0.03 0.06 -0.04 1.68 1.87 3a4oX1 LYS 40 HE2 0.16 0.00 0.27 -0.04 2.99 3.38 3a4oX1 LYS 40 HE3 0.16 0.02 0.16 -0.04 2.99 3.29 3a4oX1 VAL 41 H -0.21 0.67 0.13 -0.55 8.24 8.28 3a4oX1 VAL 41 HA 0.07 0.12 0.70 -0.75 4.13 4.27 3a4oX1 VAL 41 HB 0.15 0.08 -0.43 -0.04 2.12 1.88 3a4oX1 VAL 41 HG13 0.03 -0.04 -0.61 -0.04 0.97 0.30 3a4oX1 VAL 41 HG23 0.21 0.03 -0.10 -0.04 0.95 1.05 3a4oX1 ALA 42 H 0.04 0.39 0.09 -0.55 8.40 8.37 3a4oX1 ALA 42 HA -0.03 0.53 1.01 -0.75 4.34 5.09 3a4oX1 ALA 42 HB3 0.05 -0.03 0.02 -0.04 1.41 1.41 3a4oX1 VAL 43 H 0.03 0.33 0.26 -0.55 8.24 8.31 3a4oX1 VAL 43 HA -0.03 0.31 0.88 -0.75 4.13 4.53 3a4oX1 VAL 43 HB -0.09 0.06 -0.22 -0.04 2.12 1.83 3a4oX1 VAL 43 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.77 3a4oX1 VAL 43 HG23 -0.80 -0.02 -0.25 -0.04 0.95 -0.17 3a4oX1 LYS 44 H 0.01 0.35 0.23 -0.55 8.42 8.45 3a4oX1 LYS 44 HA 0.12 0.24 0.82 -0.75 4.32 4.75 3a4oX1 LYS 44 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 3a4oX1 LYS 44 HB3 0.11 0.00 0.12 -0.04 1.79 1.99 3a4oX1 LYS 44 HG2 0.59 -0.03 -0.15 -0.04 1.46 1.83 3a4oX1 LYS 44 HG3 0.16 -0.01 -0.05 -0.04 1.46 1.52 3a4oX1 LYS 44 HD2 -0.08 0.01 -0.05 -0.04 1.69 1.54 3a4oX1 LYS 44 HD3 -0.36 0.03 -0.08 -0.04 1.68 1.22 3a4oX1 LYS 44 HE2 0.33 -0.01 -0.12 -0.04 2.99 3.15 3a4oX1 LYS 44 HE3 0.10 -0.01 -0.11 -0.04 2.99 2.93 3a4oX1 THR 45 H 0.16 0.74 0.43 -0.55 8.28 9.06 3a4oX1 THR 45 HA 0.07 0.17 0.53 -0.75 4.39 4.41 3a4oX1 THR 45 HB 0.11 -1.14 0.44 -0.04 4.32 3.69 3a4oX1 THR 45 HG23 0.08 0.02 -0.22 -0.04 1.22 1.06 3a4oX1 LEU 46 H -0.06 -0.29 0.33 -0.55 8.37 7.81 3a4oX1 LEU 46 HA -0.33 0.56 0.58 -0.75 4.35 4.40 3a4oX1 LEU 46 HB2 -3.12 -0.06 -0.11 -0.04 1.64 -1.68 3a4oX1 LEU 46 HB3 -0.91 0.61 0.83 -0.04 1.64 2.12 3a4oX1 LEU 46 HG -0.98 -0.15 -0.01 -0.04 1.64 0.45 3a4oX1 LEU 46 HD13 -0.19 0.03 -0.04 -0.04 0.93 0.69 3a4oX1 LEU 46 HD23 -0.24 -0.03 -0.07 -0.04 0.89 0.51 3a4oX1 LYS 47 H -0.07 0.05 -0.17 -0.55 8.42 7.68 3a4oX1 LYS 47 HA -0.03 0.23 0.79 -0.75 4.32 4.56 3a4oX1 LYS 47 HB2 -0.00 -0.08 0.02 -0.04 1.87 1.77 3a4oX1 LYS 47 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.76 3a4oX1 LYS 47 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 3a4oX1 LYS 47 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 3a4oX1 LYS 47 HD2 -0.01 0.26 -0.53 -0.04 1.69 1.36 3a4oX1 LYS 47 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.53 3a4oX1 LYS 47 HE2 -0.02 0.06 -0.08 -0.04 2.99 2.91 3a4oX1 LYS 47 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3a4oX1 PRO 48 HA -0.02 -0.03 0.39 -0.51 4.44 4.28 3a4oX1 PRO 48 HB2 -0.00 0.04 0.04 -0.04 2.28 2.32 3a4oX1 PRO 48 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 3a4oX1 PRO 48 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 3a4oX1 PRO 48 HG3 -0.01 0.04 0.14 -0.04 2.03 2.16 3a4oX1 PRO 48 HD2 -0.01 0.10 0.19 -0.04 3.68 3.93 3a4oX1 PRO 48 HD3 -0.02 0.30 0.36 -0.04 3.65 4.24 3a4oX1 GLY 49 H 0.01 0.12 0.12 -0.55 8.43 8.13 3a4oX1 GLY 49 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 3a4oX1 GLY 49 HA3 0.01 0.10 0.42 -0.51 4.01 4.02 3a4oX1 THR 50 H 0.02 -0.02 -0.39 -0.55 8.28 7.35 3a4oX1 THR 50 HA 0.04 0.20 0.90 -0.75 4.39 4.78 3a4oX1 THR 50 HB -0.00 0.14 -0.02 -0.04 4.32 4.40 3a4oX1 THR 50 HG23 0.07 -0.10 -0.03 -0.04 1.22 1.12 3a4oX1 MET 51 H 0.06 0.01 0.02 -0.55 8.47 8.02 3a4oX1 MET 51 HA 0.09 0.25 0.74 -0.75 4.52 4.85 3a4oX1 MET 51 HB2 0.02 -0.01 0.16 -0.04 2.15 2.28 3a4oX1 MET 51 HB3 0.01 -0.14 0.05 -0.04 2.03 1.91 3a4oX1 MET 51 HG2 0.43 0.08 -0.06 -0.04 2.63 3.03 3a4oX1 MET 51 HG3 0.05 0.01 0.02 -0.04 2.56 2.60 3a4oX1 MET 51 HE3 -0.15 -0.04 -0.10 -0.04 2.10 1.77 3a4oX1 SER 52 H 0.02 0.09 -0.02 -0.55 8.46 8.01 3a4oX1 SER 52 HA 0.02 0.23 0.31 -0.75 4.49 4.30 3a4oX1 SER 52 HB2 0.03 -0.20 0.16 -0.04 3.95 3.90 3a4oX1 SER 52 HB3 0.03 -0.19 0.34 -0.04 3.93 4.07 3a4oX1 VAL 53 H 0.05 -0.47 0.34 -0.55 8.24 7.61 3a4oX1 VAL 53 HA 0.10 0.13 0.46 -0.75 4.13 4.06 3a4oX1 VAL 53 HB 0.03 0.17 0.01 -0.04 2.12 2.29 3a4oX1 VAL 53 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 3a4oX1 VAL 53 HG23 0.05 0.03 0.06 -0.04 0.95 1.05 3a4oX1 GLN 54 H 0.05 -0.45 0.33 -0.55 8.47 7.85 3a4oX1 GLN 54 HA 0.03 0.36 0.82 -0.75 4.36 4.83 3a4oX1 GLN 54 HB2 0.02 0.14 0.05 -0.04 2.15 2.32 3a4oX1 GLN 54 HB3 0.02 0.05 -0.05 -0.04 2.02 2.01 3a4oX1 GLN 54 HG2 0.02 -0.16 0.08 -0.04 2.40 2.30 3a4oX1 GLN 54 HG3 0.02 0.06 -0.31 -0.04 2.39 2.11 3a4oX1 GLN 54 HE21 0.01 0.07 -0.01 -0.04 6.97 6.99 3a4oX1 GLN 54 HE22 0.01 -0.06 0.00 -0.04 7.69 7.60 3a4oX1 ALA 55 H 0.05 -0.27 0.23 -0.55 8.40 7.86 3a4oX1 ALA 55 HA 0.00 0.29 0.63 -0.75 4.34 4.51 3a4oX1 ALA 55 HB3 0.00 0.05 0.06 -0.04 1.41 1.47 3a4oX1 PHE 56 H 0.18 -0.09 -0.05 -0.55 8.34 7.84 3a4oX1 PHE 56 HA -0.03 0.16 0.44 -0.75 4.62 4.44 3a4oX1 PHE 56 HB2 0.01 -0.10 -0.01 -0.04 3.15 3.01 3a4oX1 PHE 56 HB3 0.02 0.04 -0.12 -0.04 3.06 2.95 3a4oX1 PHE 56 HD2 0.03 -0.05 -0.13 -0.04 7.28 7.09 3a4oX1 PHE 56 HE2 0.07 0.16 -0.23 -0.04 7.38 7.34 3a4oX1 PHE 56 HZ 0.04 -0.10 -0.64 -0.04 7.32 6.58 3a4oX1 LEU 57 H 0.10 -0.14 -0.74 -0.55 8.37 7.05 3a4oX1 LEU 57 HA -0.07 0.19 0.51 -0.75 4.35 4.23 3a4oX1 LEU 57 HB2 0.05 -0.00 -0.09 -0.04 1.64 1.56 3a4oX1 LEU 57 HB3 0.01 0.07 0.11 -0.04 1.64 1.78 3a4oX1 LEU 57 HG 0.15 -0.15 -0.20 -0.04 1.64 1.40 3a4oX1 LEU 57 HD13 0.07 0.18 0.09 -0.04 0.93 1.22 3a4oX1 LEU 57 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85 3a4oX1 GLU 58 H -0.02 -0.03 -1.22 -0.55 8.60 6.78 3a4oX1 GLU 58 HA -0.04 0.20 0.76 -0.75 4.29 4.45 3a4oX1 GLU 58 HB2 -0.01 0.22 0.30 -0.04 2.09 2.56 3a4oX1 GLU 58 HB3 -0.02 0.06 0.41 -0.04 1.99 2.40 3a4oX1 GLU 58 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 3a4oX1 GLU 58 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 3a4oX1 GLU 59 H -0.07 0.40 0.04 -0.55 8.60 8.42 3a4oX1 GLU 59 HA -0.06 0.19 0.53 -0.75 4.29 4.19 3a4oX1 GLU 59 HB2 -0.05 0.12 0.16 -0.04 2.09 2.28 3a4oX1 GLU 59 HB3 -0.10 0.01 0.07 -0.04 1.99 1.93 3a4oX1 GLU 59 HG2 0.01 0.14 -0.02 -0.04 2.34 2.43 3a4oX1 GLU 59 HG3 -0.02 -0.25 -0.73 -0.04 2.34 1.30 3a4oX1 ALA 60 H -0.14 0.06 -0.83 -0.55 8.40 6.94 3a4oX1 ALA 60 HA -0.18 0.07 0.37 -0.75 4.34 3.85 3a4oX1 ALA 60 HB3 -0.18 0.07 -0.05 -0.04 1.41 1.20 3a4oX1 ASN 61 H -0.14 0.37 -0.57 -0.55 8.53 7.64 3a4oX1 ASN 61 HA -0.31 0.16 0.64 -0.75 4.76 4.49 3a4oX1 ASN 61 HB2 -0.11 0.09 -0.02 -0.04 2.88 2.79 3a4oX1 ASN 61 HB3 -0.15 0.00 0.02 -0.04 2.79 2.61 3a4oX1 ASN 61 HD21 -0.07 1.16 0.60 -0.04 7.03 8.69 3a4oX1 ASN 61 HD22 -0.09 0.50 0.13 -0.04 7.74 8.25 3a4oX1 LEU 62 H -0.15 0.16 -0.23 -0.55 8.37 7.60 3a4oX1 LEU 62 HA -0.20 0.13 0.30 -0.75 4.35 3.83 3a4oX1 LEU 62 HB2 -0.17 0.09 0.17 -0.04 1.64 1.69 3a4oX1 LEU 62 HB3 -0.36 -0.01 -0.03 -0.04 1.64 1.19 3a4oX1 LEU 62 HG -0.06 0.02 0.06 -0.04 1.64 1.61 3a4oX1 LEU 62 HD13 0.01 0.03 0.08 -0.04 0.93 1.00 3a4oX1 LEU 62 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 3a4oX1 MET 63 H -0.25 0.32 -0.14 -0.55 8.47 7.86 3a4oX1 MET 63 HA -0.32 0.00 0.46 -0.75 4.52 3.90 3a4oX1 MET 63 HB2 -0.14 -0.06 0.11 -0.04 2.15 2.02 3a4oX1 MET 63 HB3 -0.22 0.06 0.03 -0.04 2.03 1.86 3a4oX1 MET 63 HG2 -0.15 0.10 -0.04 -0.04 2.63 2.51 3a4oX1 MET 63 HG3 -0.17 0.06 -0.30 -0.04 2.56 2.11 3a4oX1 MET 63 HE3 0.02 -0.01 -0.11 -0.04 2.10 1.96 3a4oX1 LYS 64 H -0.29 0.04 -1.13 -0.55 8.42 6.49 3a4oX1 LYS 64 HA -0.51 -0.03 0.34 -0.75 4.32 3.37 3a4oX1 LYS 64 HB2 -0.47 0.71 0.46 -0.04 1.87 2.53 3a4oX1 LYS 64 HB3 -0.44 0.17 0.12 -0.04 1.79 1.60 3a4oX1 LYS 64 HG2 -1.41 -0.02 0.08 -0.04 1.46 0.07 3a4oX1 LYS 64 HG3 -1.96 -0.07 0.09 -0.04 1.46 -0.52 3a4oX1 LYS 64 HD2 -0.49 0.09 -0.11 -0.04 1.69 1.15 3a4oX1 LYS 64 HD3 -0.41 -0.05 -0.03 -0.04 1.68 1.14 3a4oX1 LYS 64 HE2 -0.55 -0.04 -0.00 -0.04 2.99 2.35 3a4oX1 LYS 64 HE3 -0.15 -0.01 -0.05 -0.04 2.99 2.74 3a4oX1 THR 65 H -0.22 -0.03 -1.04 -0.55 8.28 6.45 3a4oX1 THR 65 HA -0.04 0.08 0.53 -0.75 4.39 4.20 3a4oX1 THR 65 HB -0.09 -0.01 -0.08 -0.04 4.32 4.10 3a4oX1 THR 65 HG23 -0.16 0.18 -0.03 -0.04 1.22 1.18 3a4oX1 LEU 66 H -0.18 -0.09 0.04 -0.55 8.37 7.60 3a4oX1 LEU 66 HA -0.09 0.16 0.68 -0.75 4.35 4.35 3a4oX1 LEU 66 HB2 -0.28 -0.19 0.17 -0.04 1.64 1.30 3a4oX1 LEU 66 HB3 -0.13 -0.04 -0.09 -0.04 1.64 1.34 3a4oX1 LEU 66 HG -0.52 0.29 -0.38 -0.04 1.64 0.99 3a4oX1 LEU 66 HD13 -1.09 -0.03 -0.18 -0.04 0.93 -0.41 3a4oX1 LEU 66 HD23 -0.70 0.01 -0.12 -0.04 0.89 0.04 3a4oX1 GLN 67 H -0.07 0.04 0.11 -0.55 8.47 8.00 3a4oX1 GLN 67 HA -0.03 -0.08 0.45 -0.75 4.36 3.95 3a4oX1 GLN 67 HB2 0.03 0.12 -0.12 -0.04 2.15 2.14 3a4oX1 GLN 67 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.94 3a4oX1 GLN 67 HG2 0.00 0.04 0.06 -0.04 2.40 2.46 3a4oX1 GLN 67 HG3 0.02 -0.03 -0.48 -0.04 2.39 1.86 3a4oX1 GLN 67 HE21 0.36 -0.02 -0.09 -0.04 6.97 7.18 3a4oX1 GLN 67 HE22 0.13 0.08 -0.30 -0.04 7.69 7.56 3a4oX1 HIS 68 H -0.06 0.36 0.23 -0.55 8.41 8.40 3a4oX1 HIS 68 HA -0.30 0.16 0.56 -0.75 4.63 4.30 3a4oX1 HIS 68 HB2 -1.39 0.26 -0.11 -0.04 3.26 1.98 3a4oX1 HIS 68 HB3 -0.41 -0.06 -0.11 -0.04 3.20 2.58 3a4oX1 HIS 68 HD2 -0.34 0.13 0.11 -0.04 6.97 6.83 3a4oX1 HIS 68 HE1 -0.05 0.04 -0.15 -0.04 7.75 7.55 3a4oX1 ASP 69 H -1.00 0.21 0.13 -0.55 8.40 7.19 3a4oX1 ASP 69 HA -0.23 0.14 0.46 -0.75 4.63 4.25 3a4oX1 ASP 69 HB2 -0.24 0.04 0.09 -0.04 2.71 2.56 3a4oX1 ASP 69 HB3 -0.21 0.04 0.10 -0.04 2.70 2.59 3a4oX1 LYS 70 H -0.42 0.02 -0.50 -0.55 8.42 6.97 3a4oX1 LYS 70 HA -0.05 0.37 0.99 -0.75 4.32 4.88 3a4oX1 LYS 70 HB2 0.38 -0.08 0.10 -0.04 1.87 2.23 3a4oX1 LYS 70 HB3 0.09 0.04 0.24 -0.04 1.79 2.12 3a4oX1 LYS 70 HG2 0.06 -0.08 -0.14 -0.04 1.46 1.26 3a4oX1 LYS 70 HG3 0.11 0.01 0.09 -0.04 1.46 1.62 3a4oX1 LYS 70 HD2 -0.01 0.25 0.14 -0.04 1.69 2.03 3a4oX1 LYS 70 HD3 -0.10 0.26 -0.43 -0.04 1.68 1.36 3a4oX1 LYS 70 HE2 -0.05 -0.06 -0.07 -0.04 2.99 2.78 3a4oX1 LYS 70 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 3a4oX1 LEU 71 H -0.02 0.46 -0.20 -0.55 8.37 8.06 3a4oX1 LEU 71 HA 0.12 0.18 1.00 -0.75 4.35 4.89 3a4oX1 LEU 71 HB2 0.07 -0.10 0.05 -0.04 1.64 1.62 3a4oX1 LEU 71 HB3 0.23 0.14 -0.07 -0.04 1.64 1.90 3a4oX1 LEU 71 HG 0.30 0.08 -0.14 -0.04 1.64 1.85 3a4oX1 LEU 71 HD13 0.22 -0.08 -0.30 -0.04 0.93 0.73 3a4oX1 LEU 71 HD23 0.14 0.00 -0.15 -0.04 0.89 0.84 3a4oX1 VAL 72 H 0.04 0.26 -0.25 -0.55 8.24 7.74 3a4oX1 VAL 72 HA -0.04 -0.02 0.23 -0.75 4.13 3.54 3a4oX1 VAL 72 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 3a4oX1 VAL 72 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 3a4oX1 VAL 72 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.61 3a4oX1 ARG 73 H -0.05 0.04 0.30 -0.55 8.46 8.20 3a4oX1 ARG 73 HA -0.02 0.04 0.71 -0.75 4.34 4.31 3a4oX1 ARG 73 HB2 0.01 -0.03 0.17 -0.04 1.90 2.01 3a4oX1 ARG 73 HB3 0.06 0.02 -0.03 -0.04 1.80 1.81 3a4oX1 ARG 73 HG2 0.00 -0.05 0.15 -0.04 1.67 1.72 3a4oX1 ARG 73 HG3 -0.01 0.17 0.12 -0.04 1.67 1.90 3a4oX1 ARG 73 HD2 -0.04 -0.29 0.08 -0.04 3.22 2.92 3a4oX1 ARG 73 HD3 -0.05 0.29 0.10 -0.04 3.22 3.53 3a4oX1 LEU 74 H -0.02 0.09 0.08 -0.55 8.37 7.97 3a4oX1 LEU 74 HA -0.05 0.03 0.22 -0.75 4.35 3.79 3a4oX1 LEU 74 HB2 -0.08 -0.03 -0.05 -0.04 1.64 1.44 3a4oX1 LEU 74 HB3 0.10 0.06 0.05 -0.04 1.64 1.81 3a4oX1 LEU 74 HG 0.12 -0.16 -0.08 -0.04 1.64 1.48 3a4oX1 LEU 74 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.70 3a4oX1 LEU 74 HD23 -0.46 0.03 -0.07 -0.04 0.89 0.35 3a4oX1 TYR 75 H 0.30 0.10 -0.07 -0.55 8.29 8.07 3a4oX1 TYR 75 HA 0.17 -0.04 0.29 -0.75 4.56 4.24 3a4oX1 TYR 75 HB2 0.11 0.61 -0.03 -0.04 3.06 3.70 3a4oX1 TYR 75 HB3 0.16 -0.08 -0.04 -0.04 2.98 2.97 3a4oX1 TYR 75 HD2 0.13 -0.10 -0.25 -0.04 7.15 6.89 3a4oX1 TYR 75 HE2 0.09 -0.05 -0.09 -0.04 6.85 6.76 3a4oX1 ALA 76 H 0.29 0.63 0.23 -0.55 8.40 9.00 3a4oX1 ALA 76 HA 0.44 0.11 0.56 -0.75 4.34 4.69 3a4oX1 ALA 76 HB3 0.15 0.04 -0.16 -0.04 1.41 1.40 3a4oX1 VAL 77 H 0.19 0.69 0.29 -0.55 8.24 8.86 3a4oX1 VAL 77 HA 0.09 0.03 0.91 -0.75 4.13 4.41 3a4oX1 VAL 77 HB 0.05 0.09 0.17 -0.04 2.12 2.39 3a4oX1 VAL 77 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 3a4oX1 VAL 77 HG23 0.10 0.08 -0.07 -0.04 0.95 1.02 3a4oX1 VAL 78 H 0.13 0.50 0.09 -0.55 8.24 8.41 3a4oX1 VAL 78 HA 0.01 0.23 0.85 -0.75 4.13 4.47 3a4oX1 VAL 78 HB 0.11 -0.12 0.13 -0.04 2.12 2.20 3a4oX1 VAL 78 HG13 -0.31 0.01 -0.09 -0.04 0.97 0.54 3a4oX1 VAL 78 HG23 0.04 0.04 -0.27 -0.04 0.95 0.72 3a4oX1 THR 79 H 0.02 0.26 -0.03 -0.55 8.28 7.98 3a4oX1 THR 79 HA 0.00 0.12 0.70 -0.75 4.39 4.46 3a4oX1 THR 79 HB 0.10 0.05 -0.06 -0.04 4.32 4.38 3a4oX1 THR 79 HG23 0.05 0.01 0.04 -0.04 1.22 1.28 3a4oX1 ARG 80 H -0.03 0.18 0.13 -0.55 8.46 8.19 3a4oX1 ARG 80 HA 0.00 0.14 0.63 -0.75 4.34 4.36 3a4oX1 ARG 80 HB2 -0.02 -0.04 -0.06 -0.04 1.90 1.74 3a4oX1 ARG 80 HB3 -0.02 0.01 0.14 -0.04 1.80 1.89 3a4oX1 ARG 80 HG2 0.01 0.11 -0.02 -0.04 1.67 1.74 3a4oX1 ARG 80 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.62 3a4oX1 ARG 80 HD2 0.01 0.01 0.16 -0.04 3.22 3.35 3a4oX1 ARG 80 HD3 0.01 0.01 0.07 -0.04 3.22 3.26 3a4oX1 GLU 81 H -0.02 0.00 0.01 -0.55 8.60 8.04 3a4oX1 GLU 81 HA -0.01 -0.05 0.38 -0.75 4.29 3.85 3a4oX1 GLU 81 HB2 -0.02 0.29 0.52 -0.04 2.09 2.84 3a4oX1 GLU 81 HB3 -0.04 -0.09 -0.17 -0.04 1.99 1.65 3a4oX1 GLU 81 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 3a4oX1 GLU 81 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 3a4oX1 GLU 82 H -0.01 0.04 0.10 -0.55 8.60 8.19 3a4oX1 GLU 82 HA -0.00 -0.08 0.19 -0.75 4.29 3.64 3a4oX1 GLU 82 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 3a4oX1 GLU 82 HB3 -0.00 0.03 0.11 -0.04 1.99 2.09 3a4oX1 GLU 82 HG2 0.00 0.01 0.09 -0.04 2.34 2.40 3a4oX1 GLU 82 HG3 -0.00 -0.05 0.13 -0.04 2.34 2.37 3a4oX1 PRO 83 HA 0.03 0.01 0.43 -0.51 4.44 4.40 3a4oX1 PRO 83 HB2 0.32 0.18 0.05 -0.04 2.28 2.79 3a4oX1 PRO 83 HB3 0.11 -0.03 0.11 -0.04 2.02 2.17 3a4oX1 PRO 83 HG2 -0.09 0.03 -0.01 -0.04 2.03 1.92 3a4oX1 PRO 83 HG3 0.18 -0.03 0.05 -0.04 2.03 2.19 3a4oX1 PRO 83 HD2 -0.08 0.13 0.45 -0.04 3.68 4.14 3a4oX1 PRO 83 HD3 -0.00 0.02 0.17 -0.04 3.65 3.80 3a4oX1 ILE 84 H 0.10 0.34 0.30 -0.55 8.25 8.44 3a4oX1 ILE 84 HA 0.12 0.16 1.01 -0.75 4.18 4.71 3a4oX1 ILE 84 HB 0.20 0.04 0.19 -0.04 1.89 2.27 3a4oX1 ILE 84 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.46 3a4oX1 ILE 84 HG13 0.04 -0.09 0.00 -0.04 1.21 1.12 3a4oX1 ILE 84 HG23 0.31 -0.02 -0.06 -0.04 0.93 1.11 3a4oX1 ILE 84 HD13 0.07 0.00 0.10 -0.04 0.88 1.01 3a4oX1 TYR 85 H 0.25 1.01 0.45 -0.55 8.29 9.45 3a4oX1 TYR 85 HA 0.24 0.53 1.18 -0.75 4.56 5.75 3a4oX1 TYR 85 HB2 0.05 -0.04 0.16 -0.04 3.06 3.19 3a4oX1 TYR 85 HB3 0.06 -0.08 -0.07 -0.04 2.98 2.85 3a4oX1 TYR 85 HD2 0.05 0.07 -0.72 -0.04 7.15 6.50 3a4oX1 TYR 85 HE2 -0.02 -0.05 -0.13 -0.04 6.85 6.60 3a4oX1 ILE 86 H 0.10 0.17 0.13 -0.55 8.25 8.10 3a4oX1 ILE 86 HA 0.00 0.18 0.86 -0.75 4.18 4.47 3a4oX1 ILE 86 HB -0.16 -0.12 0.18 -0.04 1.89 1.75 3a4oX1 ILE 86 HG12 -0.23 0.14 -0.19 -0.04 1.49 1.17 3a4oX1 ILE 86 HG13 -0.48 0.01 -0.41 -0.04 1.21 0.28 3a4oX1 ILE 86 HG23 -0.14 0.01 -0.10 -0.04 0.93 0.66 3a4oX1 ILE 86 HD13 -0.78 0.04 -0.06 -0.04 0.88 0.04 3a4oX1 ILE 87 H 0.08 0.59 0.20 -0.55 8.25 8.57 3a4oX1 ILE 87 HA 0.05 0.21 0.82 -0.75 4.18 4.50 3a4oX1 ILE 87 HB 0.16 -0.08 0.03 -0.04 1.89 1.96 3a4oX1 ILE 87 HG12 0.10 0.10 -0.29 -0.04 1.49 1.36 3a4oX1 ILE 87 HG13 0.02 0.03 -0.26 -0.04 1.21 0.96 3a4oX1 ILE 87 HG23 0.10 0.01 -0.19 -0.04 0.93 0.81 3a4oX1 ILE 87 HD13 0.16 -0.06 -0.30 -0.04 0.88 0.64 3a4oX1 THR 88 H -0.02 0.37 0.25 -0.55 8.28 8.34 3a4oX1 THR 88 HA -0.35 0.50 0.90 -0.75 4.39 4.68 3a4oX1 THR 88 HB -0.19 0.12 -0.04 -0.04 4.32 4.17 3a4oX1 THR 88 HG23 -0.06 -0.04 -0.41 -0.04 1.22 0.66 3a4oX1 GLU 89 H -0.54 0.52 0.23 -0.55 8.60 8.26 3a4oX1 GLU 89 HA -0.27 0.04 0.39 -0.75 4.29 3.70 3a4oX1 GLU 89 HB2 -0.27 0.20 0.20 -0.04 2.09 2.17 3a4oX1 GLU 89 HB3 -0.12 -0.12 -0.10 -0.04 1.99 1.61 3a4oX1 GLU 89 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 3a4oX1 GLU 89 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 3a4oX1 TYR 90 H 0.12 0.19 0.21 -0.55 8.29 8.25 3a4oX1 TYR 90 HA -0.04 0.16 0.88 -0.75 4.56 4.81 3a4oX1 TYR 90 HB2 0.01 0.08 -0.15 -0.04 3.06 2.96 3a4oX1 TYR 90 HB3 0.03 0.05 0.08 -0.04 2.98 3.09 3a4oX1 TYR 90 HD2 -0.00 0.05 -0.04 -0.04 7.15 7.12 3a4oX1 TYR 90 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 3a4oX1 MET 91 H -0.32 0.19 -0.04 -0.55 8.47 7.75 3a4oX1 MET 91 HA -0.36 0.09 0.92 -0.75 4.52 4.41 3a4oX1 MET 91 HB2 -0.18 -0.09 0.06 -0.04 2.15 1.90 3a4oX1 MET 91 HB3 -0.19 0.18 -0.36 -0.04 2.03 1.62 3a4oX1 MET 91 HG2 -0.11 0.02 -0.42 -0.04 2.63 2.08 3a4oX1 MET 91 HG3 -0.10 -0.01 -0.28 -0.04 2.56 2.13 3a4oX1 MET 91 HE3 -0.10 -0.01 -0.34 -0.04 2.10 1.61 3a4oX1 ALA 92 H -1.32 0.17 -0.13 -0.55 8.40 6.58 3a4oX1 ALA 92 HA -0.29 0.02 0.30 -0.75 4.34 3.62 3a4oX1 ALA 92 HB3 -0.08 0.00 0.07 -0.04 1.41 1.36 3a4oX1 LYS 93 H -0.16 0.04 -0.39 -0.55 8.42 7.35 3a4oX1 LYS 93 HA 0.05 -0.02 0.40 -0.75 4.32 4.00 3a4oX1 LYS 93 HB2 -0.16 0.20 -0.13 -0.04 1.87 1.74 3a4oX1 LYS 93 HB3 -0.11 0.03 -0.09 -0.04 1.79 1.59 3a4oX1 LYS 93 HG2 -0.25 -0.02 -0.11 -0.04 1.46 1.04 3a4oX1 LYS 93 HG3 0.25 -0.02 -0.02 -0.04 1.46 1.63 3a4oX1 LYS 93 HD2 0.02 -0.06 -0.12 -0.04 1.69 1.49 3a4oX1 LYS 93 HD3 -0.07 -0.04 -0.30 -0.04 1.68 1.23 3a4oX1 LYS 93 HE2 0.04 0.10 -0.07 -0.04 2.99 3.03 3a4oX1 LYS 93 HE3 0.01 -0.02 -0.17 -0.04 2.99 2.78 3a4oX1 GLY 94 H -0.12 0.70 0.10 -0.55 8.43 8.57 3a4oX1 GLY 94 HA2 -0.04 -0.05 0.29 -0.51 4.01 3.69 3a4oX1 GLY 94 HA3 -0.01 0.12 0.62 -0.51 4.01 4.23 3a4oX1 SER 95 H -0.03 0.06 0.16 -0.55 8.46 8.11 3a4oX1 SER 95 HA -0.08 0.24 0.37 -0.75 4.49 4.27 3a4oX1 SER 95 HB2 -0.04 0.04 0.21 -0.04 3.95 4.11 3a4oX1 SER 95 HB3 -0.02 -0.17 0.15 -0.04 3.93 3.84 3a4oX1 LEU 96 H -0.11 0.86 0.45 -0.55 8.37 9.01 3a4oX1 LEU 96 HA -0.13 0.04 0.38 -0.75 4.35 3.88 3a4oX1 LEU 96 HB2 -0.27 0.00 -0.01 -0.04 1.64 1.32 3a4oX1 LEU 96 HB3 -0.15 0.05 0.18 -0.04 1.64 1.69 3a4oX1 LEU 96 HG -0.13 0.01 -0.25 -0.04 1.64 1.23 3a4oX1 LEU 96 HD13 -0.65 -0.00 -0.06 -0.04 0.93 0.17 3a4oX1 LEU 96 HD23 -0.16 -0.03 -0.10 -0.04 0.89 0.55 3a4oX1 LEU 97 H -0.04 0.26 -0.25 -0.55 8.37 7.79 3a4oX1 LEU 97 HA 0.00 0.12 0.28 -0.75 4.35 4.00 3a4oX1 LEU 97 HB2 -0.00 -0.15 -0.28 -0.04 1.64 1.16 3a4oX1 LEU 97 HB3 -0.01 -0.09 -0.07 -0.04 1.64 1.43 3a4oX1 LEU 97 HG 0.03 0.08 -0.44 -0.04 1.64 1.26 3a4oX1 LEU 97 HD13 0.06 0.05 -0.04 -0.04 0.93 0.95 3a4oX1 LEU 97 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.77 3a4oX1 ASP 98 H 0.01 0.04 -0.24 -0.55 8.40 7.66 3a4oX1 ASP 98 HA 0.01 0.10 0.36 -0.75 4.63 4.35 3a4oX1 ASP 98 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 3a4oX1 ASP 98 HB3 0.01 0.02 -0.01 -0.04 2.70 2.67 3a4oX1 PHE 99 H 0.14 0.52 -0.17 -0.55 8.34 8.27 3a4oX1 PHE 99 HA -0.02 -0.04 0.31 -0.75 4.62 4.11 3a4oX1 PHE 99 HB2 -0.07 0.14 -0.01 -0.04 3.15 3.16 3a4oX1 PHE 99 HB3 -0.10 0.07 0.07 -0.04 3.06 3.06 3a4oX1 PHE 99 HD2 -0.04 0.06 -0.12 -0.04 7.28 7.13 3a4oX1 PHE 99 HE2 0.09 0.02 -0.11 -0.04 7.38 7.33 3a4oX1 PHE 99 HZ 0.08 0.01 -0.15 -0.04 7.32 7.22 3a4oX1 LEU 100 H 0.15 0.51 -0.27 -0.55 8.37 8.21 3a4oX1 LEU 100 HA -0.02 -0.06 0.32 -0.75 4.35 3.83 3a4oX1 LEU 100 HB2 0.04 0.14 -0.02 -0.04 1.64 1.76 3a4oX1 LEU 100 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 3a4oX1 LEU 100 HG -0.02 -0.08 -0.01 -0.04 1.64 1.49 3a4oX1 LEU 100 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 3a4oX1 LEU 100 HD23 0.20 0.08 -0.02 -0.04 0.89 1.11 3a4oX1 LYS 101 H -0.02 0.54 -0.46 -0.55 8.42 7.92 3a4oX1 LYS 101 HA 0.02 0.18 0.81 -0.75 4.32 4.57 3a4oX1 LYS 101 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.94 3a4oX1 LYS 101 HB3 0.00 -0.11 0.11 -0.04 1.79 1.75 3a4oX1 LYS 101 HG2 0.03 0.14 0.03 -0.04 1.46 1.62 3a4oX1 LYS 101 HG3 0.02 0.36 0.06 -0.04 1.46 1.85 3a4oX1 LYS 101 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.64 3a4oX1 LYS 101 HD3 0.02 -0.17 -0.12 -0.04 1.68 1.37 3a4oX1 LYS 101 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3a4oX1 LYS 101 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 3a4oX1 SER 102 H -0.12 0.35 -0.04 -0.55 8.46 8.11 3a4oX1 SER 102 HA -0.06 0.04 0.42 -0.75 4.49 4.14 3a4oX1 SER 102 HB2 -0.11 -0.22 0.20 -0.04 3.95 3.79 3a4oX1 SER 102 HB3 -0.09 0.02 0.07 -0.04 3.93 3.89 3a4oX1 ASP 103 H -0.08 0.06 0.15 -0.55 8.40 7.98 3a4oX1 ASP 103 HA -0.06 0.19 0.47 -0.75 4.63 4.47 3a4oX1 ASP 103 HB2 -0.04 0.03 0.13 -0.04 2.71 2.80 3a4oX1 ASP 103 HB3 -0.05 -0.10 0.21 -0.04 2.70 2.71 3a4oX1 GLU 104 H -0.12 0.08 0.06 -0.55 8.60 8.08 3a4oX1 GLU 104 HA -0.05 0.10 0.39 -0.75 4.29 3.97 3a4oX1 GLU 104 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 3a4oX1 GLU 104 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.00 3a4oX1 GLU 104 HG2 -0.41 -0.03 -0.05 -0.04 2.34 1.80 3a4oX1 GLU 104 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.21 3a4oX1 GLY 105 H -0.37 -0.03 -0.67 -0.55 8.43 6.81 3a4oX1 GLY 105 HA2 -0.62 -0.09 0.17 -0.51 4.01 2.95 3a4oX1 GLY 105 HA3 -0.34 0.29 0.29 -0.51 4.01 3.74 3a4oX1 GLY 106 H -0.04 0.38 -0.16 -0.55 8.43 8.07 3a4oX1 GLY 106 HA2 0.27 0.04 0.39 -0.51 4.01 4.19 3a4oX1 GLY 106 HA3 -0.04 -0.00 0.31 -0.51 4.01 3.77 3a4oX1 LYS 107 H -0.02 -0.00 -1.13 -0.55 8.42 6.72 3a4oX1 LYS 107 HA -0.00 -0.07 0.37 -0.75 4.32 3.86 3a4oX1 LYS 107 HB2 -0.02 -0.02 0.16 -0.04 1.87 1.95 3a4oX1 LYS 107 HB3 0.01 0.32 0.29 -0.04 1.79 2.37 3a4oX1 LYS 107 HG2 0.02 -0.11 -0.01 -0.04 1.46 1.31 3a4oX1 LYS 107 HG3 0.02 -0.00 -0.11 -0.04 1.46 1.33 3a4oX1 LYS 107 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.57 3a4oX1 LYS 107 HD3 -0.01 0.05 0.02 -0.04 1.68 1.71 3a4oX1 LYS 107 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 3a4oX1 LYS 107 HE3 -0.02 0.18 -0.19 -0.04 2.99 2.92 3a4oX1 VAL 108 H 0.10 0.44 -0.00 -0.55 8.24 8.23 3a4oX1 VAL 108 HA 0.08 -0.04 0.37 -0.75 4.13 3.78 3a4oX1 VAL 108 HB 0.09 -0.17 0.16 -0.04 2.12 2.16 3a4oX1 VAL 108 HG13 0.21 0.06 0.06 -0.04 0.97 1.26 3a4oX1 VAL 108 HG23 0.19 0.05 -0.20 -0.04 0.95 0.95 3a4oX1 LEU 109 H 0.07 0.05 0.20 -0.55 8.37 8.14 3a4oX1 LEU 109 HA 0.18 0.30 0.77 -0.75 4.35 4.85 3a4oX1 LEU 109 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 3a4oX1 LEU 109 HB3 0.08 -0.08 0.17 -0.04 1.64 1.76 3a4oX1 LEU 109 HG 0.04 -0.06 -0.01 -0.04 1.64 1.58 3a4oX1 LEU 109 HD13 0.08 0.21 0.00 -0.04 0.93 1.18 3a4oX1 LEU 109 HD23 0.05 -0.11 -0.16 -0.04 0.89 0.62 3a4oX1 LEU 110 H 0.09 0.23 0.14 -0.55 8.37 8.28 3a4oX1 LEU 110 HA 0.02 -0.02 0.37 -0.75 4.35 3.96 3a4oX1 LEU 110 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 3a4oX1 LEU 110 HB3 0.05 0.02 0.03 -0.04 1.64 1.71 3a4oX1 LEU 110 HG 0.05 0.04 0.08 -0.04 1.64 1.77 3a4oX1 LEU 110 HD13 0.03 -0.02 0.05 -0.04 0.93 0.96 3a4oX1 LEU 110 HD23 0.08 0.01 0.13 -0.04 0.89 1.07 3a4oX1 PRO 111 HA 0.19 0.05 0.32 -0.51 4.44 4.49 3a4oX1 PRO 111 HB2 0.04 0.04 -0.00 -0.04 2.28 2.31 3a4oX1 PRO 111 HB3 0.03 0.08 0.02 -0.04 2.02 2.11 3a4oX1 PRO 111 HG2 0.02 -0.01 -0.04 -0.04 2.03 1.96 3a4oX1 PRO 111 HG3 0.02 0.09 -0.00 -0.04 2.03 2.09 3a4oX1 PRO 111 HD2 0.04 -0.07 -0.51 -0.04 3.68 3.11 3a4oX1 PRO 111 HD3 0.03 0.19 0.05 -0.04 3.65 3.88 3a4oX1 LYS 112 H -0.04 0.31 -0.08 -0.55 8.42 8.06 3a4oX1 LYS 112 HA -0.31 0.06 0.54 -0.75 4.32 3.86 3a4oX1 LYS 112 HB2 -0.10 -0.03 0.11 -0.04 1.87 1.81 3a4oX1 LYS 112 HB3 -0.10 0.05 0.11 -0.04 1.79 1.80 3a4oX1 LYS 112 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.37 3a4oX1 LYS 112 HG3 -0.87 -0.01 -0.17 -0.04 1.46 0.37 3a4oX1 LYS 112 HD2 -0.64 -0.05 0.11 -0.04 1.69 1.07 3a4oX1 LYS 112 HD3 -0.19 -0.01 0.04 -0.04 1.68 1.48 3a4oX1 LYS 112 HE2 0.02 -0.04 0.04 -0.04 2.99 2.98 3a4oX1 LYS 112 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.90 3a4oX1 LEU 113 H -0.10 0.33 -0.12 -0.55 8.37 7.93 3a4oX1 LEU 113 HA 0.09 0.02 0.36 -0.75 4.35 4.07 3a4oX1 LEU 113 HB2 -0.02 -0.06 0.10 -0.04 1.64 1.62 3a4oX1 LEU 113 HB3 -0.03 -0.05 -0.10 -0.04 1.64 1.42 3a4oX1 LEU 113 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 3a4oX1 LEU 113 HD13 -0.18 -0.00 -0.16 -0.04 0.93 0.54 3a4oX1 LEU 113 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 3a4oX1 ILE 114 H -0.02 0.80 0.01 -0.55 8.25 8.49 3a4oX1 ILE 114 HA 0.01 -0.04 0.37 -0.75 4.18 3.76 3a4oX1 ILE 114 HB 0.14 0.04 -0.02 -0.04 1.89 2.01 3a4oX1 ILE 114 HG12 0.05 0.34 -0.10 -0.04 1.49 1.74 3a4oX1 ILE 114 HG13 0.12 0.10 -0.05 -0.04 1.21 1.33 3a4oX1 ILE 114 HG23 0.09 -0.03 -0.01 -0.04 0.93 0.94 3a4oX1 ILE 114 HD13 0.27 -0.07 -0.19 -0.04 0.88 0.85 3a4oX1 ASP 115 H -0.25 0.32 -0.62 -0.55 8.40 7.30 3a4oX1 ASP 115 HA -0.46 0.02 0.42 -0.75 4.63 3.85 3a4oX1 ASP 115 HB2 -0.32 0.13 0.20 -0.04 2.71 2.69 3a4oX1 ASP 115 HB3 -0.49 0.24 0.24 -0.04 2.70 2.65 3a4oX1 PHE 116 H -0.15 0.52 -0.36 -0.55 8.34 7.79 3a4oX1 PHE 116 HA -0.06 0.02 0.61 -0.75 4.62 4.44 3a4oX1 PHE 116 HB2 -0.06 0.18 0.25 -0.04 3.15 3.48 3a4oX1 PHE 116 HB3 -0.05 -0.12 -0.03 -0.04 3.06 2.82 3a4oX1 PHE 116 HD2 -0.07 -0.07 -0.03 -0.04 7.28 7.07 3a4oX1 PHE 116 HE2 -0.04 0.09 -0.12 -0.04 7.38 7.26 3a4oX1 PHE 116 HZ -0.14 -0.03 -0.09 -0.04 7.32 7.02 3a4oX1 SER 117 H 0.13 0.42 0.08 -0.55 8.46 8.54 3a4oX1 SER 117 HA 0.17 -0.04 0.32 -0.75 4.49 4.18 3a4oX1 SER 117 HB2 0.18 -0.02 0.04 -0.04 3.95 4.12 3a4oX1 SER 117 HB3 -0.03 0.01 0.11 -0.04 3.93 3.97 3a4oX1 ALA 118 H 0.05 0.32 -0.78 -0.55 8.40 7.44 3a4oX1 ALA 118 HA 0.04 0.01 0.30 -0.75 4.34 3.93 3a4oX1 ALA 118 HB3 -0.10 0.12 0.01 -0.04 1.41 1.40 3a4oX1 GLN 119 H 0.05 0.46 0.01 -0.55 8.47 8.45 3a4oX1 GLN 119 HA 0.02 -0.01 0.49 -0.75 4.36 4.10 3a4oX1 GLN 119 HB2 0.08 0.04 0.20 -0.04 2.15 2.43 3a4oX1 GLN 119 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 3a4oX1 GLN 119 HG2 -0.00 -0.06 0.11 -0.04 2.40 2.41 3a4oX1 GLN 119 HG3 0.01 0.33 0.24 -0.04 2.39 2.92 3a4oX1 GLN 119 HE21 0.12 0.04 0.12 -0.04 6.97 7.21 3a4oX1 GLN 119 HE22 0.08 0.26 0.00 -0.04 7.69 8.00 3a4oX1 ILE 120 H 0.12 0.57 -0.16 -0.55 8.25 8.23 3a4oX1 ILE 120 HA 0.04 0.02 0.30 -0.75 4.18 3.79 3a4oX1 ILE 120 HB 0.53 0.11 0.05 -0.04 1.89 2.53 3a4oX1 ILE 120 HG12 0.11 0.19 -0.21 -0.04 1.49 1.55 3a4oX1 ILE 120 HG13 0.05 -0.03 -0.15 -0.04 1.21 1.03 3a4oX1 ILE 120 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.83 3a4oX1 ILE 120 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 3a4oX1 ALA 121 H 0.12 0.88 -0.11 -0.55 8.40 8.73 3a4oX1 ALA 121 HA -0.61 -0.07 0.29 -0.75 4.34 3.20 3a4oX1 ALA 121 HB3 -0.23 0.03 0.06 -0.04 1.41 1.24 3a4oX1 GLU 122 H -0.03 0.41 -0.46 -0.55 8.60 7.98 3a4oX1 GLU 122 HA -0.01 -0.01 0.47 -0.75 4.29 3.99 3a4oX1 GLU 122 HB2 0.01 0.15 0.11 -0.04 2.09 2.32 3a4oX1 GLU 122 HB3 0.05 0.08 0.23 -0.04 1.99 2.31 3a4oX1 GLU 122 HG2 0.12 -0.07 -0.21 -0.04 2.34 2.14 3a4oX1 GLU 122 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.32 3a4oX1 GLY 123 H 0.04 0.74 0.14 -0.55 8.43 8.80 3a4oX1 GLY 123 HA2 -0.03 -0.04 0.40 -0.51 4.01 3.83 3a4oX1 GLY 123 HA3 0.14 0.10 0.31 -0.51 4.01 4.04 3a4oX1 MET 124 H -0.19 0.65 -0.43 -0.55 8.47 7.95 3a4oX1 MET 124 HA -0.21 -0.01 0.40 -0.75 4.52 3.95 3a4oX1 MET 124 HB2 -0.54 0.44 -0.01 -0.04 2.15 2.00 3a4oX1 MET 124 HB3 -1.72 0.00 -0.03 -0.04 2.03 0.24 3a4oX1 MET 124 HG2 -0.67 0.02 -0.12 -0.04 2.63 1.82 3a4oX1 MET 124 HG3 -1.95 -0.06 -0.09 -0.04 2.56 0.43 3a4oX1 MET 124 HE3 0.22 -0.04 -0.04 -0.04 2.10 2.20 3a4oX1 ALA 125 H -0.18 0.54 -0.22 -0.55 8.40 7.99 3a4oX1 ALA 125 HA 0.25 -0.14 0.41 -0.75 4.34 4.11 3a4oX1 ALA 125 HB3 0.06 0.05 0.13 -0.04 1.41 1.62 3a4oX1 TYR 126 H 0.01 0.28 -0.64 -0.55 8.29 7.39 3a4oX1 TYR 126 HA -0.13 0.04 0.41 -0.75 4.56 4.13 3a4oX1 TYR 126 HB2 -0.65 -0.04 0.10 -0.04 3.06 2.42 3a4oX1 TYR 126 HB3 -0.27 0.43 0.22 -0.04 2.98 3.32 3a4oX1 TYR 126 HD2 -0.14 -0.02 -0.03 -0.04 7.15 6.92 3a4oX1 TYR 126 HE2 -0.08 -0.04 -0.13 -0.04 6.85 6.57 3a4oX1 ILE 127 H -0.01 0.43 -0.01 -0.55 8.25 8.11 3a4oX1 ILE 127 HA -0.36 0.04 0.26 -0.75 4.18 3.37 3a4oX1 ILE 127 HB 0.10 0.08 -0.01 -0.04 1.89 2.01 3a4oX1 ILE 127 HG12 -0.02 0.01 -0.06 -0.04 1.49 1.38 3a4oX1 ILE 127 HG13 0.18 0.14 0.07 -0.04 1.21 1.55 3a4oX1 ILE 127 HG23 0.17 0.01 -0.32 -0.04 0.93 0.75 3a4oX1 ILE 127 HD13 0.38 -0.02 -0.12 -0.04 0.88 1.09 3a4oX1 GLU 128 H 0.06 0.35 -0.60 -0.55 8.60 7.86 3a4oX1 GLU 128 HA 0.12 0.04 0.46 -0.75 4.29 4.16 3a4oX1 GLU 128 HB2 0.39 -0.00 0.11 -0.04 2.09 2.55 3a4oX1 GLU 128 HB3 0.15 0.27 0.16 -0.04 1.99 2.54 3a4oX1 GLU 128 HG2 0.06 0.07 -0.05 -0.04 2.34 2.38 3a4oX1 GLU 128 HG3 0.08 -0.03 0.12 -0.04 2.34 2.47 3a4oX1 ARG 129 H -0.06 0.60 -0.13 -0.55 8.46 8.33 3a4oX1 ARG 129 HA -0.01 0.01 0.54 -0.75 4.34 4.13 3a4oX1 ARG 129 HB2 -0.12 0.09 0.23 -0.04 1.90 2.06 3a4oX1 ARG 129 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.73 3a4oX1 ARG 129 HG2 0.02 -0.11 0.09 -0.04 1.67 1.62 3a4oX1 ARG 129 HG3 0.00 0.37 0.28 -0.04 1.67 2.28 3a4oX1 ARG 129 HD2 0.05 0.01 0.06 -0.04 3.22 3.30 3a4oX1 ARG 129 HD3 0.03 -0.05 0.03 -0.04 3.22 3.19 3a4oX1 LYS 130 H -0.27 0.37 0.04 -0.55 8.42 8.01 3a4oX1 LYS 130 HA -0.03 0.03 0.36 -0.75 4.32 3.92 3a4oX1 LYS 130 HB2 -0.37 -0.09 0.01 -0.04 1.87 1.37 3a4oX1 LYS 130 HB3 0.10 0.01 -0.01 -0.04 1.79 1.84 3a4oX1 LYS 130 HG2 -0.41 -0.05 0.00 -0.04 1.46 0.96 3a4oX1 LYS 130 HG3 -0.43 0.01 -0.01 -0.04 1.46 0.99 3a4oX1 LYS 130 HD2 0.04 0.01 0.06 -0.04 1.69 1.76 3a4oX1 LYS 130 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.66 3a4oX1 LYS 130 HE2 0.05 -0.04 0.05 -0.04 2.99 3.02 3a4oX1 LYS 130 HE3 0.09 -0.06 0.04 -0.04 2.99 3.02 3a4oX1 ASN 131 H 0.00 -0.02 -1.54 -0.55 8.53 6.42 3a4oX1 ASN 131 HA -0.01 0.04 0.31 -0.75 4.76 4.34 3a4oX1 ASN 131 HB2 -0.10 0.12 0.03 -0.04 2.88 2.90 3a4oX1 ASN 131 HB3 -0.10 -0.07 0.20 -0.04 2.79 2.78 3a4oX1 ASN 131 HD21 -0.02 -0.09 0.04 -0.04 7.03 6.93 3a4oX1 ASN 131 HD22 -0.03 -0.05 -0.03 -0.04 7.74 7.59 3a4oX1 TYR 132 H 0.13 0.51 0.08 -0.55 8.29 8.46 3a4oX1 TYR 132 HA 0.01 0.27 0.93 -0.75 4.56 5.01 3a4oX1 TYR 132 HB2 -0.05 -0.07 -0.12 -0.04 3.06 2.78 3a4oX1 TYR 132 HB3 0.02 -0.11 -0.00 -0.04 2.98 2.85 3a4oX1 TYR 132 HD2 -0.07 -0.07 -0.45 -0.04 7.15 6.52 3a4oX1 TYR 132 HE2 -0.07 -0.01 -0.11 -0.04 6.85 6.63 3a4oX1 ILE 133 H 0.27 0.48 0.25 -0.55 8.25 8.69 3a4oX1 ILE 133 HA 0.23 0.07 0.68 -0.75 4.18 4.41 3a4oX1 ILE 133 HB 0.21 -0.12 -0.16 -0.04 1.89 1.78 3a4oX1 ILE 133 HG12 0.13 0.20 0.10 -0.04 1.49 1.88 3a4oX1 ILE 133 HG13 0.16 0.00 -0.47 -0.04 1.21 0.86 3a4oX1 ILE 133 HG23 0.11 0.05 -0.43 -0.04 0.93 0.62 3a4oX1 ILE 133 HD13 0.11 0.03 -0.22 -0.04 0.88 0.75 3a4oX1 HIS 134 H 0.32 0.09 0.03 -0.55 8.41 8.30 3a4oX1 HIS 134 HA 0.20 0.20 0.59 -0.75 4.63 4.87 3a4oX1 HIS 134 HB2 0.10 0.08 -0.01 -0.04 3.26 3.39 3a4oX1 HIS 134 HB3 0.09 -0.12 -0.00 -0.04 3.20 3.12 3a4oX1 HIS 134 HD2 -0.32 -0.00 -0.07 -0.04 6.97 6.53 3a4oX1 HIS 134 HE1 -0.23 -0.12 -0.09 -0.04 7.75 7.27 3a4oX1 ARG 135 H 0.30 0.05 -0.09 -0.55 8.46 8.18 3a4oX1 ARG 135 HA 0.30 0.03 0.19 -0.75 4.34 4.10 3a4oX1 ARG 135 HB2 0.14 0.16 -0.62 -0.04 1.90 1.53 3a4oX1 ARG 135 HB3 0.16 -0.08 0.01 -0.04 1.80 1.85 3a4oX1 ARG 135 HG2 0.02 -0.20 -0.20 -0.04 1.67 1.25 3a4oX1 ARG 135 HG3 0.18 -0.09 -0.19 -0.04 1.67 1.53 3a4oX1 ARG 135 HD2 -0.43 0.15 0.10 -0.04 3.22 3.00 3a4oX1 ARG 135 HD3 0.26 -0.21 -0.10 -0.04 3.22 3.12 3a4oX1 ASP 136 H 0.59 0.14 -0.80 -0.55 8.40 7.78 3a4oX1 ASP 136 HA 0.03 0.24 0.63 -0.75 4.63 4.78 3a4oX1 ASP 136 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.70 3a4oX1 ASP 136 HB3 0.04 0.05 -0.08 -0.04 2.70 2.67 3a4oX1 LEU 137 H -0.06 0.22 -0.25 -0.55 8.37 7.73 3a4oX1 LEU 137 HA -0.60 0.22 0.91 -0.75 4.35 4.13 3a4oX1 LEU 137 HB2 -0.12 -0.15 -0.05 -0.04 1.64 1.28 3a4oX1 LEU 137 HB3 0.06 0.05 0.11 -0.04 1.64 1.82 3a4oX1 LEU 137 HG -0.11 0.01 -0.09 -0.04 1.64 1.41 3a4oX1 LEU 137 HD13 0.24 -0.01 -0.11 -0.04 0.93 1.02 3a4oX1 LEU 137 HD23 -0.01 0.01 -0.33 -0.04 0.89 0.52 3a4oX1 ARG 138 H -0.39 0.33 0.04 -0.55 8.46 7.89 3a4oX1 ARG 138 HA -0.23 0.24 0.59 -0.75 4.34 4.18 3a4oX1 ARG 138 HB2 -0.93 -0.05 -0.02 -0.04 1.90 0.85 3a4oX1 ARG 138 HB3 -2.26 0.22 -0.06 -0.04 1.80 -0.35 3a4oX1 ARG 138 HG2 -1.83 0.07 -0.19 -0.04 1.67 -0.32 3a4oX1 ARG 138 HG3 -0.80 -0.05 -0.50 -0.04 1.67 0.28 3a4oX1 ARG 138 HD2 -0.42 -0.00 -0.05 -0.04 3.22 2.71 3a4oX1 ARG 138 HD3 -0.51 -0.21 -0.14 -0.04 3.22 2.32 3a4oX1 ALA 139 H -0.02 0.30 0.07 -0.55 8.40 8.21 3a4oX1 ALA 139 HA -0.10 0.08 0.30 -0.75 4.34 3.87 3a4oX1 ALA 139 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40 3a4oX1 ALA 140 H -0.19 0.09 -0.59 -0.55 8.40 7.17 3a4oX1 ALA 140 HA -0.08 -0.02 0.52 -0.75 4.34 4.02 3a4oX1 ALA 140 HB3 -0.13 0.03 -0.01 -0.04 1.41 1.26 3a4oX1 ASN 141 H -0.21 0.66 0.03 -0.55 8.53 8.46 3a4oX1 ASN 141 HA -0.11 0.07 0.56 -0.75 4.76 4.52 3a4oX1 ASN 141 HB2 -0.28 -0.04 0.20 -0.04 2.88 2.71 3a4oX1 ASN 141 HB3 -0.17 0.11 0.17 -0.04 2.79 2.86 3a4oX1 ASN 141 HD21 -0.02 -0.13 -0.03 -0.04 7.03 6.82 3a4oX1 ASN 141 HD22 0.04 0.16 0.01 -0.04 7.74 7.91 3a4oX1 VAL 142 H -0.13 0.24 -0.60 -0.55 8.24 7.20 3a4oX1 VAL 142 HA -0.10 0.17 1.08 -0.75 4.13 4.52 3a4oX1 VAL 142 HB -0.12 -0.04 -0.17 -0.04 2.12 1.76 3a4oX1 VAL 142 HG13 -0.15 -0.01 0.06 -0.04 0.97 0.83 3a4oX1 VAL 142 HG23 -0.12 0.04 -0.22 -0.04 0.95 0.62 3a4oX1 LEU 143 H -0.10 0.34 0.18 -0.55 8.37 8.25 3a4oX1 LEU 143 HA -0.11 0.17 0.47 -0.75 4.35 4.13 3a4oX1 LEU 143 HB2 -0.09 -0.00 -0.08 -0.04 1.64 1.42 3a4oX1 LEU 143 HB3 -0.11 -0.00 -0.07 -0.04 1.64 1.42 3a4oX1 LEU 143 HG -0.07 -0.02 -0.19 -0.04 1.64 1.32 3a4oX1 LEU 143 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 3a4oX1 LEU 143 HD23 -0.06 0.00 -0.21 -0.04 0.89 0.58 3a4oX1 VAL 144 H -0.16 0.53 0.13 -0.55 8.24 8.18 3a4oX1 VAL 144 HA -0.23 0.29 0.91 -0.75 4.13 4.35 3a4oX1 VAL 144 HB -0.30 -0.02 -0.01 -0.04 2.12 1.75 3a4oX1 VAL 144 HG13 -0.50 0.03 -0.16 -0.04 0.97 0.30 3a4oX1 VAL 144 HG23 -0.51 0.03 -0.22 -0.04 0.95 0.21 3a4oX1 SER 145 H -0.14 0.71 0.29 -0.55 8.46 8.77 3a4oX1 SER 145 HA -0.15 0.10 0.50 -0.75 4.49 4.19 3a4oX1 SER 145 HB2 -0.07 0.10 0.10 -0.04 3.95 4.03 3a4oX1 SER 145 HB3 -0.08 0.21 0.09 -0.04 3.93 4.11 3a4oX1 GLU 146 H -0.13 0.23 0.18 -0.55 8.60 8.34 3a4oX1 GLU 146 HA -0.07 0.05 0.31 -0.75 4.29 3.82 3a4oX1 GLU 146 HB2 -0.03 0.05 0.08 -0.04 2.09 2.14 3a4oX1 GLU 146 HB3 -0.01 0.08 0.14 -0.04 1.99 2.16 3a4oX1 GLU 146 HG2 -0.13 -0.04 0.11 -0.04 2.34 2.23 3a4oX1 GLU 146 HG3 -0.21 -0.05 0.15 -0.04 2.34 2.19 3a4oX1 SER 147 H -0.05 -0.18 -1.16 -0.55 8.46 6.52 3a4oX1 SER 147 HA -0.00 0.26 0.89 -0.75 4.49 4.88 3a4oX1 SER 147 HB2 -0.00 0.06 0.09 -0.04 3.95 4.05 3a4oX1 SER 147 HB3 -0.01 -0.05 -0.12 -0.04 3.93 3.71 3a4oX1 LEU 148 H -0.08 0.91 0.06 -0.55 8.37 8.71 3a4oX1 LEU 148 HA -0.16 0.03 0.25 -0.75 4.35 3.71 3a4oX1 LEU 148 HB2 0.02 0.33 0.11 -0.04 1.64 2.06 3a4oX1 LEU 148 HB3 0.07 -0.02 0.20 -0.04 1.64 1.84 3a4oX1 LEU 148 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 3a4oX1 LEU 148 HD13 0.03 0.02 -0.29 -0.04 0.93 0.64 3a4oX1 LEU 148 HD23 0.11 0.00 -0.07 -0.04 0.89 0.89 3a4oX1 MET 149 H -0.07 -0.09 0.02 -0.55 8.47 7.79 3a4oX1 MET 149 HA 0.01 0.21 0.67 -0.75 4.52 4.66 3a4oX1 MET 149 HB2 -0.04 -0.06 -0.04 -0.04 2.15 1.97 3a4oX1 MET 149 HB3 -0.05 -0.05 -0.04 -0.04 2.03 1.84 3a4oX1 MET 149 HG2 -0.04 0.02 -0.04 -0.04 2.63 2.53 3a4oX1 MET 149 HG3 -0.03 0.04 0.04 -0.04 2.56 2.57 3a4oX1 MET 149 HE3 -0.02 0.01 0.02 -0.04 2.10 2.06 3a4oX1 CYS 150 H 0.02 0.19 0.14 -0.55 8.50 8.31 3a4oX1 CYS 150 HA -0.12 0.22 0.88 -0.75 4.58 4.81 3a4oX1 CYS 150 HB2 0.06 -0.01 0.17 -0.04 2.97 3.14 3a4oX1 CYS 150 HB3 -0.02 -0.01 -0.15 -0.04 2.97 2.75 3a4oX1 LYS 151 H -0.09 0.56 0.21 -0.55 8.42 8.54 3a4oX1 LYS 151 HA -0.02 0.23 0.73 -0.75 4.32 4.50 3a4oX1 LYS 151 HB2 -0.07 0.02 -0.14 -0.04 1.87 1.64 3a4oX1 LYS 151 HB3 -0.03 -0.13 -0.32 -0.04 1.79 1.26 3a4oX1 LYS 151 HG2 -0.04 -0.06 -0.46 -0.04 1.46 0.86 3a4oX1 LYS 151 HG3 -0.06 0.06 -0.41 -0.04 1.46 1.02 3a4oX1 LYS 151 HD2 -0.06 -0.05 -0.22 -0.04 1.69 1.32 3a4oX1 LYS 151 HD3 -0.05 -0.09 -0.29 -0.04 1.68 1.21 3a4oX1 LYS 151 HE2 -0.06 0.11 -0.11 -0.04 2.99 2.88 3a4oX1 LYS 151 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.78 3a4oX1 ILE 152 H 0.04 1.08 0.36 -0.55 8.25 9.19 3a4oX1 ILE 152 HA -0.04 0.04 0.72 -0.75 4.18 4.15 3a4oX1 ILE 152 HB 0.14 0.04 0.24 -0.04 1.89 2.27 3a4oX1 ILE 152 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.42 3a4oX1 ILE 152 HG13 -0.03 -0.03 -0.04 -0.04 1.21 1.07 3a4oX1 ILE 152 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 3a4oX1 ILE 152 HD13 0.01 0.01 -0.15 -0.04 0.88 0.70 3a4oX1 ALA 153 H -0.07 0.52 0.44 -0.55 8.40 8.74 3a4oX1 ALA 153 HA 0.00 0.16 0.88 -0.75 4.34 4.62 3a4oX1 ALA 153 HB3 -0.05 -0.03 0.05 -0.04 1.41 1.33 3a4oX1 ASP 154 H -0.04 0.07 0.08 -0.55 8.40 7.95 3a4oX1 ASP 154 HA -0.06 -0.03 0.37 -0.75 4.63 4.15 3a4oX1 ASP 154 HB2 -0.06 -0.01 -0.03 -0.04 2.71 2.56 3a4oX1 ASP 154 HB3 -0.08 0.24 -0.16 -0.04 2.70 2.65 3a4oX1 PHE 155 H -0.05 0.05 0.08 -0.55 8.34 7.85 3a4oX1 PHE 155 HA -0.35 0.12 0.46 -0.75 4.62 4.09 3a4oX1 PHE 155 HB2 -0.15 -0.03 -0.11 -0.04 3.15 2.83 3a4oX1 PHE 155 HB3 -0.16 0.02 0.20 -0.04 3.06 3.07 3a4oX1 PHE 155 HD2 -0.19 -0.09 -0.17 -0.04 7.28 6.78 3a4oX1 PHE 155 HE2 -0.07 -0.01 -0.13 -0.04 7.38 7.13 3a4oX1 PHE 155 HZ 0.03 -0.05 -0.11 -0.04 7.32 7.15 3a4oX1 GLY 156 H -0.07 0.09 0.14 -0.55 8.43 8.04 3a4oX1 GLY 156 HA2 -0.04 0.13 0.61 -0.51 4.01 4.21 3a4oX1 GLY 156 HA3 -0.06 0.01 0.34 -0.51 4.01 3.79 3a4oX1 LEU 157 H -0.02 -0.02 -0.03 -0.55 8.37 7.75 3a4oX1 LEU 157 HA 0.02 0.21 0.54 -0.75 4.35 4.36 3a4oX1 LEU 157 HB2 0.09 0.08 -0.05 -0.04 1.64 1.72 3a4oX1 LEU 157 HB3 0.07 0.00 0.00 -0.04 1.64 1.67 3a4oX1 LEU 157 HG 0.12 0.08 -0.05 -0.04 1.64 1.75 3a4oX1 LEU 157 HD13 -0.01 -0.06 -0.06 -0.04 0.93 0.76 3a4oX1 LEU 157 HD23 0.24 -0.04 -0.30 -0.04 0.89 0.75 3a4oX1 ALA 158 H 0.02 -0.18 -0.53 -0.55 8.40 7.16 3a4oX1 ALA 158 HA 0.13 0.25 0.42 -0.75 4.34 4.39 3a4oX1 ALA 158 HB3 0.22 -0.01 0.06 -0.04 1.41 1.65 3a4oX1 ARG 159 H 0.15 0.27 0.26 -0.55 8.46 8.59 3a4oX1 ARG 159 HA 0.08 0.16 0.69 -0.75 4.34 4.51 3a4oX1 ARG 159 HB2 0.03 -0.05 -0.15 -0.04 1.90 1.69 3a4oX1 ARG 159 HB3 -0.00 -0.11 0.19 -0.04 1.80 1.83 3a4oX1 ARG 159 HG2 0.02 0.26 -0.68 -0.04 1.67 1.23 3a4oX1 ARG 159 HG3 -0.02 -0.07 -0.48 -0.04 1.67 1.06 3a4oX1 ARG 159 HD2 -0.00 -0.09 0.15 -0.04 3.22 3.23 3a4oX1 ARG 159 HD3 0.02 0.13 0.12 -0.04 3.22 3.45 3a4oX1 VAL 160 H -0.08 0.15 0.10 -0.55 8.24 7.86 3a4oX1 VAL 160 HA -0.51 0.32 0.60 -0.75 4.13 3.78 3a4oX1 VAL 160 HB -0.15 -0.06 0.14 -0.04 2.12 2.00 3a4oX1 VAL 160 HG13 -0.24 0.07 0.13 -0.04 0.97 0.89 3a4oX1 VAL 160 HG23 -0.48 0.02 0.02 -0.04 0.95 0.47 3a4oX1 GLU 170 HA -0.02 -0.05 0.19 -0.75 4.29 3.65 3a4oX1 GLU 170 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.16 3a4oX1 GLU 170 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 3a4oX1 GLU 170 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 3a4oX1 GLU 170 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 3a4oX1 GLY 171 H -0.09 0.11 0.02 -0.55 8.43 7.92 3a4oX1 GLY 171 HA2 -0.18 -0.06 0.32 -0.51 4.01 3.57 3a4oX1 GLY 171 HA3 -0.09 0.09 0.14 -0.51 4.01 3.64 3a4oX1 ALA 172 H -0.36 0.26 -0.02 -0.55 8.40 7.73 3a4oX1 ALA 172 HA 0.16 0.02 0.39 -0.75 4.34 4.16 3a4oX1 ALA 172 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 3a4oX1 LYS 173 H 0.03 -0.07 0.05 -0.55 8.42 7.87 3a4oX1 LYS 173 HA 0.29 0.18 0.64 -0.75 4.32 4.68 3a4oX1 LYS 173 HB2 0.10 0.10 -0.22 -0.04 1.87 1.81 3a4oX1 LYS 173 HB3 -0.13 -0.07 -0.15 -0.04 1.79 1.39 3a4oX1 LYS 173 HG2 0.06 -0.00 -0.47 -0.04 1.46 1.01 3a4oX1 LYS 173 HG3 0.30 -0.01 -0.20 -0.04 1.46 1.51 3a4oX1 LYS 173 HD2 0.09 0.01 -0.10 -0.04 1.69 1.65 3a4oX1 LYS 173 HD3 0.49 0.12 -0.11 -0.04 1.68 2.14 3a4oX1 LYS 173 HE2 -0.03 -0.10 -0.12 -0.04 2.99 2.70 3a4oX1 LYS 173 HE3 -0.06 -0.03 -0.09 -0.04 2.99 2.77 3a4oX1 PHE 174 H -0.49 -0.03 0.06 -0.55 8.34 7.32 3a4oX1 PHE 174 HA 0.10 0.03 0.35 -0.75 4.62 4.35 3a4oX1 PHE 174 HB2 0.08 0.03 -0.04 -0.04 3.15 3.18 3a4oX1 PHE 174 HB3 0.09 -0.00 -0.01 -0.04 3.06 3.09 3a4oX1 PHE 174 HD2 0.06 -0.05 0.01 -0.04 7.28 7.25 3a4oX1 PHE 174 HE2 0.04 0.10 -0.01 -0.04 7.38 7.46 3a4oX1 PHE 174 HZ 0.04 0.09 -0.00 -0.04 7.32 7.41 3a4oX1 PRO 175 HA 0.39 -0.07 0.32 -0.51 4.44 4.57 3a4oX1 PRO 175 HB2 0.40 -0.02 -0.01 -0.04 2.28 2.61 3a4oX1 PRO 175 HB3 0.03 -0.06 -0.01 -0.04 2.02 1.93 3a4oX1 PRO 175 HG2 0.28 0.17 0.06 -0.04 2.03 2.50 3a4oX1 PRO 175 HG3 0.14 -0.06 0.10 -0.04 2.03 2.18 3a4oX1 PRO 175 HD2 0.31 -0.15 -1.07 -0.04 3.68 2.74 3a4oX1 PRO 175 HD3 0.23 -0.03 -0.08 -0.04 3.65 3.73 3a4oX1 ILE 176 H 0.27 0.22 0.45 -0.55 8.25 8.64 3a4oX1 ILE 176 HA 0.14 0.09 0.34 -0.75 4.18 4.00 3a4oX1 ILE 176 HB 0.13 -0.20 0.21 -0.04 1.89 1.98 3a4oX1 ILE 176 HG12 0.15 0.13 0.23 -0.04 1.49 1.96 3a4oX1 ILE 176 HG13 0.07 -0.06 0.06 -0.04 1.21 1.25 3a4oX1 ILE 176 HG23 0.01 0.09 -0.04 -0.04 0.93 0.95 3a4oX1 ILE 176 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.88 3a4oX1 LYS 177 H 0.19 0.06 -0.05 -0.55 8.42 8.07 3a4oX1 LYS 177 HA 0.10 0.13 0.33 -0.75 4.32 4.13 3a4oX1 LYS 177 HB2 -0.38 -0.06 0.05 -0.04 1.87 1.43 3a4oX1 LYS 177 HB3 -0.30 0.07 0.12 -0.04 1.79 1.64 3a4oX1 LYS 177 HG2 0.03 0.03 -0.09 -0.04 1.46 1.39 3a4oX1 LYS 177 HG3 0.03 -0.17 0.03 -0.04 1.46 1.31 3a4oX1 LYS 177 HD2 -0.00 -0.12 -0.04 -0.04 1.69 1.48 3a4oX1 LYS 177 HD3 -0.01 0.39 -0.03 -0.04 1.68 1.99 3a4oX1 LYS 177 HE2 0.03 -0.02 -0.23 -0.04 2.99 2.74 3a4oX1 LYS 177 HE3 0.02 -0.33 -0.18 -0.04 2.99 2.46 3a4oX1 TRP 178 H 0.36 0.56 -0.59 -0.55 7.97 7.75 3a4oX1 TRP 178 HA 0.31 0.04 0.48 -0.75 4.62 4.68 3a4oX1 TRP 178 HB2 0.18 0.01 -0.24 -0.04 3.23 3.14 3a4oX1 TRP 178 HB3 0.21 -0.07 -0.12 -0.04 3.23 3.21 3a4oX1 TRP 178 HD1 0.14 0.07 0.09 -0.04 7.22 7.47 3a4oX1 TRP 178 HE1 0.07 -0.05 -0.12 -0.04 10.20 10.06 3a4oX1 TRP 178 HE3 0.13 -0.13 -0.44 -0.04 7.59 7.12 3a4oX1 TRP 178 HZ2 0.07 -0.00 -0.04 -0.04 7.44 7.43 3a4oX1 TRP 178 HZ3 0.10 -0.06 -0.11 -0.04 7.13 7.02 3a4oX1 TRP 178 HH2 0.07 -0.00 -0.06 -0.04 7.19 7.16 3a4oX1 THR 179 H 0.36 0.43 0.23 -0.55 8.28 8.74 3a4oX1 THR 179 HA 0.22 -0.05 0.47 -0.75 4.39 4.28 3a4oX1 THR 179 HB 0.07 0.02 0.04 -0.04 4.32 4.40 3a4oX1 THR 179 HG23 -0.13 -0.01 -0.10 -0.04 1.22 0.94 3a4oX1 ALA 180 H -0.23 -0.01 0.19 -0.55 8.40 7.80 3a4oX1 ALA 180 HA -1.56 0.34 0.74 -0.75 4.34 3.11 3a4oX1 ALA 180 HB3 -0.45 0.00 0.16 -0.04 1.41 1.09 3a4oX1 PRO 181 HA -0.35 0.09 0.38 -0.51 4.44 4.04 3a4oX1 PRO 181 HB2 -0.30 0.01 0.10 -0.04 2.28 2.05 3a4oX1 PRO 181 HB3 -0.26 0.06 0.09 -0.04 2.02 1.87 3a4oX1 PRO 181 HG2 -0.48 0.10 0.10 -0.04 2.03 1.71 3a4oX1 PRO 181 HG3 -0.44 0.08 0.11 -0.04 2.03 1.74 3a4oX1 PRO 181 HD2 -1.25 0.12 0.20 -0.04 3.68 2.70 3a4oX1 PRO 181 HD3 -1.90 0.26 0.23 -0.04 3.65 2.20 3a4oX1 GLU 182 H -0.30 0.17 -0.27 -0.55 8.60 7.65 3a4oX1 GLU 182 HA -0.07 0.10 0.47 -0.75 4.29 4.05 3a4oX1 GLU 182 HB2 -0.10 0.10 0.08 -0.04 2.09 2.13 3a4oX1 GLU 182 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 3a4oX1 GLU 182 HG2 -0.02 0.01 0.11 -0.04 2.34 2.40 3a4oX1 GLU 182 HG3 -0.10 0.00 0.11 -0.04 2.34 2.31 3a4oX1 ALA 183 H -0.37 0.19 -0.07 -0.55 8.40 7.60 3a4oX1 ALA 183 HA -0.38 -0.24 0.27 -0.75 4.34 3.23 3a4oX1 ALA 183 HB3 -1.84 0.06 -0.15 -0.04 1.41 -0.56 3a4oX1 ILE 184 H -0.35 0.35 -0.51 -0.55 8.25 7.19 3a4oX1 ILE 184 HA -0.10 0.11 0.61 -0.75 4.18 4.05 3a4oX1 ILE 184 HB -0.24 0.03 -0.05 -0.04 1.89 1.58 3a4oX1 ILE 184 HG12 -0.05 -0.03 -0.16 -0.04 1.49 1.21 3a4oX1 ILE 184 HG13 -0.23 -0.05 -0.29 -0.04 1.21 0.60 3a4oX1 ILE 184 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.64 3a4oX1 ILE 184 HD13 -0.12 -0.00 -0.27 -0.04 0.88 0.45 3a4oX1 ASN 185 H -0.37 0.68 0.09 -0.55 8.53 8.38 3a4oX1 ASN 185 HA -0.40 0.05 0.54 -0.75 4.76 4.19 3a4oX1 ASN 185 HB2 -0.82 0.11 0.30 -0.04 2.88 2.43 3a4oX1 ASN 185 HB3 -1.84 -0.06 0.02 -0.04 2.79 0.87 3a4oX1 ASN 185 HD21 -0.25 -0.04 0.07 -0.04 7.03 6.77 3a4oX1 ASN 185 HD22 -0.34 0.14 0.16 -0.04 7.74 7.66 3a4oX1 PHE 186 H -0.37 0.69 0.24 -0.55 8.34 8.36 3a4oX1 PHE 186 HA -0.02 0.24 0.92 -0.75 4.62 5.01 3a4oX1 PHE 186 HB2 -0.05 -0.05 0.03 -0.04 3.15 3.04 3a4oX1 PHE 186 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.11 3a4oX1 PHE 186 HD2 -0.05 0.01 -0.01 -0.04 7.28 7.19 3a4oX1 PHE 186 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.25 3a4oX1 PHE 186 HZ -0.04 0.01 -0.02 -0.04 7.32 7.22 3a4oX1 GLY 187 H -0.05 0.15 -0.37 -0.55 8.43 7.61 3a4oX1 GLY 187 HA2 0.25 0.29 0.34 -0.51 4.01 4.38 3a4oX1 GLY 187 HA3 0.15 0.07 0.44 -0.51 4.01 4.17 3a4oX1 CYS 188 H -0.03 0.17 -0.41 -0.55 8.50 7.68 3a4oX1 CYS 188 HA 0.11 0.27 0.74 -0.75 4.58 4.94 3a4oX1 CYS 188 HB2 0.07 0.11 -0.13 -0.04 2.97 2.98 3a4oX1 CYS 188 HB3 0.02 -0.14 -0.12 -0.04 2.97 2.69 3a4oX1 PHE 189 H 0.45 0.38 -0.04 -0.55 8.34 8.57 3a4oX1 PHE 189 HA 0.05 -0.03 0.65 -0.75 4.62 4.53 3a4oX1 PHE 189 HB2 0.04 0.06 0.10 -0.04 3.15 3.32 3a4oX1 PHE 189 HB3 0.07 -0.03 -0.01 -0.04 3.06 3.05 3a4oX1 PHE 189 HD2 0.05 0.03 -0.06 -0.04 7.28 7.26 3a4oX1 PHE 189 HE2 0.02 0.06 0.07 -0.04 7.38 7.49 3a4oX1 PHE 189 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.13 3a4oX1 THR 190 H 0.11 0.09 0.29 -0.55 8.28 8.22 3a4oX1 THR 190 HA 0.11 0.30 0.63 -0.75 4.39 4.68 3a4oX1 THR 190 HB 0.05 0.02 0.15 -0.04 4.32 4.50 3a4oX1 THR 190 HG23 0.05 0.06 -0.45 -0.04 1.22 0.84 3a4oX1 ILE 191 H 0.07 0.33 0.17 -0.55 8.25 8.27 3a4oX1 ILE 191 HA 0.16 0.08 0.44 -0.75 4.18 4.11 3a4oX1 ILE 191 HB 0.02 0.02 0.10 -0.04 1.89 1.99 3a4oX1 ILE 191 HG12 0.09 0.22 0.14 -0.04 1.49 1.90 3a4oX1 ILE 191 HG13 0.05 -0.09 0.19 -0.04 1.21 1.32 3a4oX1 ILE 191 HG23 0.08 0.01 0.10 -0.04 0.93 1.08 3a4oX1 ILE 191 HD13 0.03 0.02 0.14 -0.04 0.88 1.03 3a4oX1 LYS 192 H 0.05 0.07 -0.37 -0.55 8.42 7.61 3a4oX1 LYS 192 HA 0.02 0.17 0.42 -0.75 4.32 4.18 3a4oX1 LYS 192 HB2 0.04 -0.09 0.02 -0.04 1.87 1.80 3a4oX1 LYS 192 HB3 0.06 0.11 0.10 -0.04 1.79 2.01 3a4oX1 LYS 192 HG2 0.01 -0.12 0.01 -0.04 1.46 1.32 3a4oX1 LYS 192 HG3 0.01 -0.00 -0.11 -0.04 1.46 1.32 3a4oX1 LYS 192 HD2 0.00 0.22 0.14 -0.04 1.69 2.00 3a4oX1 LYS 192 HD3 -0.04 -0.18 -0.04 -0.04 1.68 1.38 3a4oX1 LYS 192 HE2 -0.02 -0.19 0.00 -0.04 2.99 2.74 3a4oX1 LYS 192 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 3a4oX1 SER 193 H 0.11 0.61 -0.18 -0.55 8.46 8.45 3a4oX1 SER 193 HA 0.09 0.05 0.57 -0.75 4.49 4.45 3a4oX1 SER 193 HB2 0.20 0.09 0.21 -0.04 3.95 4.41 3a4oX1 SER 193 HB3 0.08 0.00 0.14 -0.04 3.93 4.11 3a4oX1 ASP 194 H 0.23 0.32 -0.03 -0.55 8.40 8.38 3a4oX1 ASP 194 HA 0.34 0.02 0.41 -0.75 4.63 4.65 3a4oX1 ASP 194 HB2 0.38 0.23 0.15 -0.04 2.71 3.43 3a4oX1 ASP 194 HB3 0.48 0.00 0.02 -0.04 2.70 3.16 3a4oX1 VAL 195 H 0.14 0.31 -0.30 -0.55 8.24 7.85 3a4oX1 VAL 195 HA 0.03 -0.03 0.36 -0.75 4.13 3.73 3a4oX1 VAL 195 HB 0.07 0.16 0.17 -0.04 2.12 2.48 3a4oX1 VAL 195 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 3a4oX1 VAL 195 HG23 -0.40 0.09 -0.02 -0.04 0.95 0.58 3a4oX1 TRP 196 H 0.40 0.45 -0.10 -0.55 7.97 8.17 3a4oX1 TRP 196 HA 0.30 0.25 0.32 -0.75 4.62 4.73 3a4oX1 TRP 196 HB2 0.15 0.04 0.19 -0.04 3.23 3.57 3a4oX1 TRP 196 HB3 0.16 0.20 0.25 -0.04 3.23 3.80 3a4oX1 TRP 196 HD1 0.21 0.41 -0.30 -0.04 7.22 7.50 3a4oX1 TRP 196 HE1 0.04 0.01 -0.30 -0.04 10.20 9.90 3a4oX1 TRP 196 HE3 0.22 0.16 -0.01 -0.04 7.59 7.92 3a4oX1 TRP 196 HZ2 -0.20 -0.00 -0.04 -0.04 7.44 7.16 3a4oX1 TRP 196 HZ3 0.14 0.23 -0.04 -0.04 7.13 7.42 3a4oX1 TRP 196 HH2 -0.15 0.06 0.02 -0.04 7.19 7.07 3a4oX1 SER 197 H 0.51 0.28 -0.34 -0.55 8.46 8.36 3a4oX1 SER 197 HA 0.48 0.08 0.44 -0.75 4.49 4.73 3a4oX1 SER 197 HB2 0.38 0.01 0.15 -0.04 3.95 4.45 3a4oX1 SER 197 HB3 0.34 0.07 0.07 -0.04 3.93 4.37 3a4oX1 PHE 198 H 0.43 0.64 -0.26 -0.55 8.34 8.61 3a4oX1 PHE 198 HA 0.16 -0.04 0.44 -0.75 4.62 4.43 3a4oX1 PHE 198 HB2 0.39 0.04 0.13 -0.04 3.15 3.67 3a4oX1 PHE 198 HB3 0.15 0.11 0.08 -0.04 3.06 3.36 3a4oX1 PHE 198 HD2 0.08 0.03 -0.08 -0.04 7.28 7.27 3a4oX1 PHE 198 HE2 0.02 -0.04 -0.05 -0.04 7.38 7.27 3a4oX1 PHE 198 HZ 0.03 0.17 0.06 -0.04 7.32 7.54 3a4oX1 GLY 199 H 0.09 0.52 -0.16 -0.55 8.43 8.33 3a4oX1 GLY 199 HA2 -0.28 0.05 0.58 -0.51 4.01 3.85 3a4oX1 GLY 199 HA3 -0.48 0.15 0.33 -0.51 4.01 3.50 3a4oX1 ILE 200 H 0.24 0.40 -0.06 -0.55 8.25 8.28 3a4oX1 ILE 200 HA 0.16 0.01 0.37 -0.75 4.18 3.95 3a4oX1 ILE 200 HB 0.33 0.12 0.16 -0.04 1.89 2.46 3a4oX1 ILE 200 HG12 -0.12 0.13 0.04 -0.04 1.49 1.50 3a4oX1 ILE 200 HG13 -0.01 0.05 -0.08 -0.04 1.21 1.13 3a4oX1 ILE 200 HG23 -0.69 0.05 0.06 -0.04 0.93 0.31 3a4oX1 ILE 200 HD13 -0.58 -0.02 -0.07 -0.04 0.88 0.17 3a4oX1 LEU 201 H 0.18 0.46 -0.38 -0.55 8.37 8.08 3a4oX1 LEU 201 HA 0.25 -0.06 0.47 -0.75 4.35 4.25 3a4oX1 LEU 201 HB2 0.12 0.13 0.06 -0.04 1.64 1.91 3a4oX1 LEU 201 HB3 -0.15 0.12 0.15 -0.04 1.64 1.72 3a4oX1 LEU 201 HG -0.03 -0.16 -0.05 -0.04 1.64 1.35 3a4oX1 LEU 201 HD13 -0.01 -0.02 -0.26 -0.04 0.93 0.60 3a4oX1 LEU 201 HD23 -0.33 0.02 -0.38 -0.04 0.89 0.15 3a4oX1 LEU 202 H -0.20 0.64 -0.11 -0.55 8.37 8.15 3a4oX1 LEU 202 HA -0.21 -0.05 0.38 -0.75 4.35 3.71 3a4oX1 LEU 202 HB2 -0.15 0.17 0.26 -0.04 1.64 1.88 3a4oX1 LEU 202 HB3 -0.12 -0.10 -0.01 -0.04 1.64 1.37 3a4oX1 LEU 202 HG -0.58 0.39 0.14 -0.04 1.64 1.55 3a4oX1 LEU 202 HD13 -0.11 -0.03 0.07 -0.04 0.93 0.83 3a4oX1 LEU 202 HD23 -0.26 -0.05 0.03 -0.04 0.89 0.56 3a4oX1 TYR 203 H 0.16 0.75 -0.11 -0.55 8.29 8.53 3a4oX1 TYR 203 HA 0.02 -0.05 0.35 -0.75 4.56 4.12 3a4oX1 TYR 203 HB2 0.17 -0.02 0.04 -0.04 3.06 3.20 3a4oX1 TYR 203 HB3 0.09 0.16 0.11 -0.04 2.98 3.30 3a4oX1 TYR 203 HD2 -0.02 0.12 -0.06 -0.04 7.15 7.15 3a4oX1 TYR 203 HE2 -0.08 0.03 -0.25 -0.04 6.85 6.51 3a4oX1 GLU 204 H 0.08 0.30 -0.67 -0.55 8.60 7.77 3a4oX1 GLU 204 HA -0.29 0.09 0.40 -0.75 4.29 3.74 3a4oX1 GLU 204 HB2 0.13 0.18 0.28 -0.04 2.09 2.64 3a4oX1 GLU 204 HB3 0.04 -0.14 0.01 -0.04 1.99 1.86 3a4oX1 GLU 204 HG2 0.16 0.12 0.04 -0.04 2.34 2.62 3a4oX1 GLU 204 HG3 0.34 0.15 0.06 -0.04 2.34 2.85 3a4oX1 ILE 205 H -0.12 0.53 -0.28 -0.55 8.25 7.83 3a4oX1 ILE 205 HA -0.16 0.19 1.07 -0.75 4.18 4.53 3a4oX1 ILE 205 HB -0.07 -0.00 0.04 -0.04 1.89 1.82 3a4oX1 ILE 205 HG12 -0.09 0.10 0.05 -0.04 1.49 1.51 3a4oX1 ILE 205 HG13 -0.17 0.02 -0.69 -0.04 1.21 0.32 3a4oX1 ILE 205 HG23 -0.07 0.03 -0.01 -0.04 0.93 0.84 3a4oX1 ILE 205 HD13 0.03 -0.05 -0.10 -0.04 0.88 0.72 3a4oX1 VAL 206 H -0.14 0.38 0.10 -0.55 8.24 8.04 3a4oX1 VAL 206 HA -0.16 0.06 0.40 -0.75 4.13 3.68 3a4oX1 VAL 206 HB 0.01 -0.06 0.07 -0.04 2.12 2.09 3a4oX1 VAL 206 HG13 -0.03 0.03 0.02 -0.04 0.97 0.95 3a4oX1 VAL 206 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 3a4oX1 THR 207 H -0.20 0.22 -0.37 -0.55 8.28 7.39 3a4oX1 THR 207 HA 0.08 0.12 0.55 -0.75 4.39 4.39 3a4oX1 THR 207 HB -0.07 -0.01 0.04 -0.04 4.32 4.24 3a4oX1 THR 207 HG23 -0.36 0.06 -0.01 -0.04 1.22 0.87 3a4oX1 TYR 208 H -0.16 0.05 -0.71 -0.55 8.29 6.91 3a4oX1 TYR 208 HA -0.02 0.07 0.30 -0.75 4.56 4.16 3a4oX1 TYR 208 HB2 -0.03 0.24 0.17 -0.04 3.06 3.40 3a4oX1 TYR 208 HB3 -0.02 0.09 0.20 -0.04 2.98 3.22 3a4oX1 TYR 208 HD2 -0.01 -0.02 -0.37 -0.04 7.15 6.71 3a4oX1 TYR 208 HE2 0.01 0.08 0.00 -0.04 6.85 6.91 3a4oX1 GLY 209 H -0.07 0.41 0.08 -0.55 8.43 8.31 3a4oX1 GLY 209 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 3a4oX1 GLY 209 HA3 0.03 0.16 0.56 -0.51 4.01 4.25 3a4oX1 LYS 210 H -0.10 0.01 -0.18 -0.55 8.42 7.60 3a4oX1 LYS 210 HA 0.03 0.11 0.58 -0.75 4.32 4.29 3a4oX1 LYS 210 HB2 -0.10 -0.03 -0.10 -0.04 1.87 1.60 3a4oX1 LYS 210 HB3 0.05 -0.02 -0.00 -0.04 1.79 1.78 3a4oX1 LYS 210 HG2 0.01 0.08 -0.22 -0.04 1.46 1.29 3a4oX1 LYS 210 HG3 -0.04 -0.02 -0.24 -0.04 1.46 1.12 3a4oX1 LYS 210 HD2 0.02 0.11 -0.00 -0.04 1.69 1.77 3a4oX1 LYS 210 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 3a4oX1 LYS 210 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 3a4oX1 LYS 210 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 3a4oX1 ILE 211 H 0.08 0.09 0.08 -0.55 8.25 7.94 3a4oX1 ILE 211 HA 0.13 0.11 0.49 -0.75 4.18 4.16 3a4oX1 ILE 211 HB 0.11 -0.02 0.03 -0.04 1.89 1.97 3a4oX1 ILE 211 HG12 0.06 -0.08 -0.10 -0.04 1.49 1.34 3a4oX1 ILE 211 HG13 0.00 0.29 -0.50 -0.04 1.21 0.96 3a4oX1 ILE 211 HG23 0.06 -0.02 0.02 -0.04 0.93 0.96 3a4oX1 ILE 211 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.86 3a4oX1 PRO 212 HA -0.58 -0.03 0.32 -0.51 4.44 3.64 3a4oX1 PRO 212 HB2 -0.65 -0.01 0.08 -0.04 2.28 1.65 3a4oX1 PRO 212 HB3 -0.99 0.01 0.05 -0.04 2.02 1.05 3a4oX1 PRO 212 HG2 -1.14 0.08 0.09 -0.04 2.03 1.01 3a4oX1 PRO 212 HG3 -0.05 0.10 0.07 -0.04 2.03 2.11 3a4oX1 PRO 212 HD2 -0.41 0.00 0.14 -0.04 3.68 3.38 3a4oX1 PRO 212 HD3 0.10 0.21 0.23 -0.04 3.65 4.16 3a4oX1 TYR 213 H -0.60 0.07 0.11 -0.55 8.29 7.32 3a4oX1 TYR 213 HA -0.09 0.01 0.35 -0.75 4.56 4.08 3a4oX1 TYR 213 HB2 -0.12 0.03 0.17 -0.04 3.06 3.10 3a4oX1 TYR 213 HB3 -0.09 -0.01 0.03 -0.04 2.98 2.86 3a4oX1 TYR 213 HD2 -0.07 0.08 -0.23 -0.04 7.15 6.89 3a4oX1 TYR 213 HE2 -0.25 -0.01 -0.12 -0.04 6.85 6.43 3a4oX1 PRO 214 HA 0.05 0.09 0.41 -0.51 4.44 4.48 3a4oX1 PRO 214 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 3a4oX1 PRO 214 HB3 0.07 0.06 0.08 -0.04 2.02 2.19 3a4oX1 PRO 214 HG2 0.05 0.00 -0.01 -0.04 2.03 2.03 3a4oX1 PRO 214 HG3 0.07 0.04 0.03 -0.04 2.03 2.12 3a4oX1 PRO 214 HD2 0.03 0.01 0.18 -0.04 3.68 3.86 3a4oX1 PRO 214 HD3 0.07 0.22 0.08 -0.04 3.65 3.99 3a4oX1 GLY 215 H 0.03 0.12 0.11 -0.55 8.43 8.14 3a4oX1 GLY 215 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 3a4oX1 GLY 215 HA3 0.01 0.09 0.41 -0.51 4.01 4.00 3a4oX1 ARG 216 H 0.01 0.41 -0.98 -0.55 8.46 7.35 3a4oX1 ARG 216 HA -0.05 0.08 0.61 -0.75 4.34 4.23 3a4oX1 ARG 216 HB2 -0.03 0.25 -0.08 -0.04 1.90 2.00 3a4oX1 ARG 216 HB3 -0.10 -0.12 -0.08 -0.04 1.80 1.45 3a4oX1 ARG 216 HG2 -0.12 -0.05 -0.03 -0.04 1.67 1.43 3a4oX1 ARG 216 HG3 -0.08 0.06 -0.10 -0.04 1.67 1.50 3a4oX1 ARG 216 HD2 -0.29 0.00 -0.11 -0.04 3.22 2.79 3a4oX1 ARG 216 HD3 -0.32 -0.02 -0.04 -0.04 3.22 2.79 3a4oX1 THR 217 H -0.06 0.14 0.14 -0.55 8.28 7.95 3a4oX1 THR 217 HA -0.00 0.27 0.87 -0.75 4.39 4.77 3a4oX1 THR 217 HB -0.01 -0.09 0.07 -0.04 4.32 4.25 3a4oX1 THR 217 HG23 -0.00 0.06 -0.07 -0.04 1.22 1.16 3a4oX1 ASN 218 H 0.02 0.27 0.10 -0.55 8.53 8.36 3a4oX1 ASN 218 HA -0.04 0.11 0.26 -0.75 4.76 4.34 3a4oX1 ASN 218 HB2 0.05 -0.00 0.14 -0.04 2.88 3.03 3a4oX1 ASN 218 HB3 0.07 0.05 0.13 -0.04 2.79 2.99 3a4oX1 ASN 218 HD21 0.08 0.03 -0.02 -0.04 7.03 7.08 3a4oX1 ASN 218 HD22 0.10 -0.00 0.02 -0.04 7.74 7.81 3a4oX1 ALA 219 H -0.02 -0.12 -1.23 -0.55 8.40 6.48 3a4oX1 ALA 219 HA -0.03 0.16 0.63 -0.75 4.34 4.35 3a4oX1 ALA 219 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3a4oX1 ASP 220 H -0.06 0.39 0.16 -0.55 8.40 8.33 3a4oX1 ASP 220 HA -0.09 0.11 0.59 -0.75 4.63 4.49 3a4oX1 ASP 220 HB2 -0.07 -0.00 0.13 -0.04 2.71 2.72 3a4oX1 ASP 220 HB3 -0.10 -0.07 0.16 -0.04 2.70 2.65 3a4oX1 VAL 221 H -0.11 0.11 -0.91 -0.55 8.24 6.78 3a4oX1 VAL 221 HA -0.29 0.15 0.56 -0.75 4.13 3.80 3a4oX1 VAL 221 HB -0.18 -0.05 -0.17 -0.04 2.12 1.67 3a4oX1 VAL 221 HG13 -0.09 0.10 -0.18 -0.04 0.97 0.75 3a4oX1 VAL 221 HG23 -0.48 0.01 -0.17 -0.04 0.95 0.27 3a4oX1 MET 222 H -0.10 0.20 -0.16 -0.55 8.47 7.86 3a4oX1 MET 222 HA -0.12 0.06 0.27 -0.75 4.52 3.97 3a4oX1 MET 222 HB2 -0.08 -0.04 0.05 -0.04 2.15 2.03 3a4oX1 MET 222 HB3 -0.10 0.03 0.02 -0.04 2.03 1.95 3a4oX1 MET 222 HG2 -0.07 -0.02 0.16 -0.04 2.63 2.65 3a4oX1 MET 222 HG3 -0.06 0.04 0.13 -0.04 2.56 2.63 3a4oX1 MET 222 HE3 -0.07 -0.01 -0.03 -0.04 2.10 1.94 3a4oX1 THR 223 H -0.10 0.06 -0.46 -0.55 8.28 7.23 3a4oX1 THR 223 HA -0.08 0.04 0.25 -0.75 4.39 3.84 3a4oX1 THR 223 HB -0.12 0.01 0.03 -0.04 4.32 4.20 3a4oX1 THR 223 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.03 3a4oX1 ALA 224 H -0.15 0.19 -0.07 -0.55 8.40 7.82 3a4oX1 ALA 224 HA -0.10 -0.00 0.29 -0.75 4.34 3.77 3a4oX1 ALA 224 HB3 -0.25 0.04 0.02 -0.04 1.41 1.18 3a4oX1 LEU 225 H -0.10 0.33 -0.35 -0.55 8.37 7.69 3a4oX1 LEU 225 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 3a4oX1 LEU 225 HB2 -0.13 0.16 0.26 -0.04 1.64 1.89 3a4oX1 LEU 225 HB3 -0.14 -0.12 0.10 -0.04 1.64 1.43 3a4oX1 LEU 225 HG -0.14 0.20 -0.00 -0.04 1.64 1.65 3a4oX1 LEU 225 HD13 -0.20 -0.03 -0.04 -0.04 0.93 0.61 3a4oX1 LEU 225 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 3a4oX1 SER 226 H -0.08 0.51 0.22 -0.55 8.46 8.56 3a4oX1 SER 226 HA -0.05 -0.06 0.39 -0.75 4.49 4.01 3a4oX1 SER 226 HB2 -0.04 -0.07 0.06 -0.04 3.95 3.86 3a4oX1 SER 226 HB3 -0.07 0.05 0.16 -0.04 3.93 4.03 3a4oX1 GLN 227 H -0.01 0.29 -0.82 -0.55 8.47 7.38 3a4oX1 GLN 227 HA 0.01 0.07 0.71 -0.75 4.36 4.39 3a4oX1 GLN 227 HB2 -0.01 -0.11 -0.05 -0.04 2.15 1.94 3a4oX1 GLN 227 HB3 0.02 0.09 0.03 -0.04 2.02 2.12 3a4oX1 GLN 227 HG2 0.02 -0.08 0.02 -0.04 2.40 2.32 3a4oX1 GLN 227 HG3 0.04 0.03 0.15 -0.04 2.39 2.58 3a4oX1 GLN 227 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.90 3a4oX1 GLN 227 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 3a4oX1 GLY 228 H 0.02 0.82 -0.09 -0.55 8.43 8.63 3a4oX1 GLY 228 HA2 0.04 -0.04 0.35 -0.51 4.01 3.85 3a4oX1 GLY 228 HA3 0.04 -0.08 0.39 -0.51 4.01 3.86 3a4oX1 TYR 229 H 0.12 0.28 -0.21 -0.55 8.29 7.93 3a4oX1 TYR 229 HA -0.00 0.13 0.68 -0.75 4.56 4.62 3a4oX1 TYR 229 HB2 -0.05 0.05 -0.06 -0.04 3.06 2.96 3a4oX1 TYR 229 HB3 -0.08 -0.16 -0.28 -0.04 2.98 2.41 3a4oX1 TYR 229 HD2 -0.08 -0.01 -0.19 -0.04 7.15 6.83 3a4oX1 TYR 229 HE2 0.07 -0.05 -0.13 -0.04 6.85 6.70 3a4oX1 ARG 230 H -0.78 0.28 0.18 -0.55 8.46 7.59 3a4oX1 ARG 230 HA -0.41 0.11 0.73 -0.75 4.34 4.02 3a4oX1 ARG 230 HB2 -0.11 -0.01 -0.06 -0.04 1.90 1.68 3a4oX1 ARG 230 HB3 -0.14 0.01 0.02 -0.04 1.80 1.64 3a4oX1 ARG 230 HG2 -0.02 0.06 -0.39 -0.04 1.67 1.28 3a4oX1 ARG 230 HG3 0.10 -0.01 -0.10 -0.04 1.67 1.61 3a4oX1 ARG 230 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 3a4oX1 ARG 230 HD3 -0.08 0.43 0.17 -0.04 3.22 3.70 3a4oX1 MET 231 H -0.55 0.10 0.07 -0.55 8.47 7.54 3a4oX1 MET 231 HA -0.15 0.09 0.52 -0.75 4.52 4.22 3a4oX1 MET 231 HB2 -0.33 -0.02 0.04 -0.04 2.15 1.80 3a4oX1 MET 231 HB3 -0.16 0.11 0.03 -0.04 2.03 1.96 3a4oX1 MET 231 HG2 -0.06 0.02 0.02 -0.04 2.63 2.56 3a4oX1 MET 231 HG3 -0.48 -0.02 0.01 -0.04 2.56 2.03 3a4oX1 MET 231 HE3 -1.56 0.03 -0.03 -0.04 2.10 0.50 3a4oX1 PRO 232 HA 0.03 0.03 0.42 -0.51 4.44 4.41 3a4oX1 PRO 232 HB2 -0.05 0.05 0.05 -0.04 2.28 2.30 3a4oX1 PRO 232 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 3a4oX1 PRO 232 HG2 0.01 0.10 -0.01 -0.04 2.03 2.08 3a4oX1 PRO 232 HG3 0.02 -0.00 0.06 -0.04 2.03 2.07 3a4oX1 PRO 232 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 3a4oX1 PRO 232 HD3 0.02 0.15 0.22 -0.04 3.65 3.99 3a4oX1 ARG 233 H -0.40 0.03 0.10 -0.55 8.46 7.64 3a4oX1 ARG 233 HA -0.88 0.03 0.31 -0.75 4.34 3.04 3a4oX1 ARG 233 HB2 -2.00 -0.02 0.09 -0.04 1.90 -0.07 3a4oX1 ARG 233 HB3 -0.52 -0.02 -0.00 -0.04 1.80 1.22 3a4oX1 ARG 233 HG2 -0.26 0.21 -0.10 -0.04 1.67 1.48 3a4oX1 ARG 233 HG3 -0.41 -0.13 0.06 -0.04 1.67 1.15 3a4oX1 ARG 233 HD2 -0.02 0.06 -0.10 -0.04 3.22 3.12 3a4oX1 ARG 233 HD3 -0.06 -0.06 -0.01 -0.04 3.22 3.04 3a4oX1 VAL 234 H -0.05 0.05 0.07 -0.55 8.24 7.77 3a4oX1 VAL 234 HA 0.04 0.18 0.57 -0.75 4.13 4.17 3a4oX1 VAL 234 HB 0.11 -0.01 0.05 -0.04 2.12 2.23 3a4oX1 VAL 234 HG13 0.03 0.03 -0.32 -0.04 0.97 0.67 3a4oX1 VAL 234 HG23 0.10 0.01 -0.05 -0.04 0.95 0.97 3a4oX1 GLU 235 H 0.02 0.17 0.07 -0.55 8.60 8.31 3a4oX1 GLU 235 HA -0.02 0.05 0.33 -0.75 4.29 3.91 3a4oX1 GLU 235 HB2 0.01 -0.00 0.18 -0.04 2.09 2.24 3a4oX1 GLU 235 HB3 0.01 0.03 0.24 -0.04 1.99 2.23 3a4oX1 GLU 235 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 3a4oX1 GLU 235 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 3a4oX1 ASN 236 H -0.02 0.49 0.23 -0.55 8.53 8.69 3a4oX1 ASN 236 HA 0.00 -0.04 0.31 -0.75 4.76 4.28 3a4oX1 ASN 236 HB2 0.02 -0.07 0.08 -0.04 2.88 2.88 3a4oX1 ASN 236 HB3 0.01 0.28 0.62 -0.04 2.79 3.67 3a4oX1 ASN 236 HD21 0.10 0.13 -0.01 -0.04 7.03 7.21 3a4oX1 ASN 236 HD22 0.07 -0.01 -0.00 -0.04 7.74 7.75 3a4oX1 CYS 237 H 0.03 0.12 -0.19 -0.55 8.50 7.91 3a4oX1 CYS 237 HA 0.03 0.03 0.34 -0.75 4.58 4.23 3a4oX1 CYS 237 HB2 0.04 -0.00 0.03 -0.04 2.97 2.99 3a4oX1 CYS 237 HB3 0.04 0.00 0.02 -0.04 2.97 2.99 3a4oX1 PRO 238 HA 0.02 0.11 0.54 -0.51 4.44 4.60 3a4oX1 PRO 238 HB2 0.01 -0.10 0.08 -0.04 2.28 2.23 3a4oX1 PRO 238 HB3 0.02 0.12 0.16 -0.04 2.02 2.28 3a4oX1 PRO 238 HG2 0.03 -0.18 0.12 -0.04 2.03 1.96 3a4oX1 PRO 238 HG3 0.03 0.12 0.11 -0.04 2.03 2.25 3a4oX1 PRO 238 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 3a4oX1 PRO 238 HD3 0.03 0.19 0.15 -0.04 3.65 3.98 3a4oX1 ASP 239 H 0.02 0.21 0.21 -0.55 8.40 8.28 3a4oX1 ASP 239 HA 0.15 0.08 0.35 -0.75 4.63 4.45 3a4oX1 ASP 239 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 3a4oX1 ASP 239 HB3 0.05 0.02 0.04 -0.04 2.70 2.77 3a4oX1 GLU 240 H -0.02 0.06 -0.40 -0.55 8.60 7.70 3a4oX1 GLU 240 HA -0.16 0.04 0.29 -0.75 4.29 3.70 3a4oX1 GLU 240 HB2 -0.05 0.04 0.09 -0.04 2.09 2.13 3a4oX1 GLU 240 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.98 3a4oX1 GLU 240 HG2 0.01 0.04 -0.18 -0.04 2.34 2.17 3a4oX1 GLU 240 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.19 3a4oX1 LEU 241 H 0.01 0.17 -0.05 -0.55 8.37 7.96 3a4oX1 LEU 241 HA -0.02 0.06 0.29 -0.75 4.35 3.93 3a4oX1 LEU 241 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 3a4oX1 LEU 241 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.51 3a4oX1 LEU 241 HG 0.03 0.03 -0.00 -0.04 1.64 1.66 3a4oX1 LEU 241 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.93 3a4oX1 LEU 241 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 3a4oX1 TYR 242 H 0.10 0.37 -0.37 -0.55 8.29 7.83 3a4oX1 TYR 242 HA -0.12 0.01 0.30 -0.75 4.56 4.00 3a4oX1 TYR 242 HB2 -0.02 -0.01 -0.02 -0.04 3.06 2.97 3a4oX1 TYR 242 HB3 -0.04 -0.00 0.11 -0.04 2.98 3.00 3a4oX1 TYR 242 HD2 -0.01 -0.01 -0.04 -0.04 7.15 7.05 3a4oX1 TYR 242 HE2 0.10 0.11 -0.13 -0.04 6.85 6.89 3a4oX1 ASP 243 H -0.08 1.18 0.04 -0.55 8.40 8.99 3a4oX1 ASP 243 HA -0.40 0.05 0.69 -0.75 4.63 4.22 3a4oX1 ASP 243 HB2 -0.08 -0.01 0.03 -0.04 2.71 2.61 3a4oX1 ASP 243 HB3 -0.14 0.05 -0.02 -0.04 2.70 2.54 3a4oX1 ILE 244 H -0.14 0.89 0.02 -0.55 8.25 8.46 3a4oX1 ILE 244 HA -0.07 0.00 0.48 -0.75 4.18 3.84 3a4oX1 ILE 244 HB -0.10 0.05 0.01 -0.04 1.89 1.81 3a4oX1 ILE 244 HG12 0.07 -0.03 0.01 -0.04 1.49 1.50 3a4oX1 ILE 244 HG13 0.11 -0.00 -0.07 -0.04 1.21 1.21 3a4oX1 ILE 244 HG23 -0.01 -0.06 0.04 -0.04 0.93 0.87 3a4oX1 ILE 244 HD13 0.09 -0.02 0.06 -0.04 0.88 0.96 3a4oX1 MET 245 H -0.37 -0.19 -1.81 -0.55 8.47 5.55 3a4oX1 MET 245 HA -0.51 0.05 0.74 -0.75 4.52 4.04 3a4oX1 MET 245 HB2 -0.30 0.72 0.14 -0.04 2.15 2.67 3a4oX1 MET 245 HB3 -0.70 0.18 0.11 -0.04 2.03 1.58 3a4oX1 MET 245 HG2 -1.15 -0.08 0.01 -0.04 2.63 1.37 3a4oX1 MET 245 HG3 -0.36 -0.03 0.06 -0.04 2.56 2.19 3a4oX1 MET 245 HE3 0.03 -0.04 -0.27 -0.04 2.10 1.77 3a4oX1 LYS 246 H -0.55 0.21 0.13 -0.55 8.42 7.65 3a4oX1 LYS 246 HA -0.40 0.06 0.41 -0.75 4.32 3.64 3a4oX1 LYS 246 HB2 -0.25 0.04 0.08 -0.04 1.87 1.70 3a4oX1 LYS 246 HB3 -0.16 -0.02 0.09 -0.04 1.79 1.66 3a4oX1 LYS 246 HG2 -0.84 0.01 0.06 -0.04 1.46 0.65 3a4oX1 LYS 246 HG3 -0.80 0.19 0.37 -0.04 1.46 1.19 3a4oX1 LYS 246 HD2 -0.16 -0.00 0.00 -0.04 1.69 1.49 3a4oX1 LYS 246 HD3 -0.55 -0.04 -0.05 -0.04 1.68 1.00 3a4oX1 LYS 246 HE2 -0.22 -0.06 0.07 -0.04 2.99 2.73 3a4oX1 LYS 246 HE3 -0.14 0.02 0.02 -0.04 2.99 2.85 3a4oX1 MET 247 H -0.28 0.17 -0.36 -0.55 8.47 7.46 3a4oX1 MET 247 HA -0.08 0.08 0.36 -0.75 4.52 4.12 3a4oX1 MET 247 HB2 -0.08 -0.07 -0.06 -0.04 2.15 1.90 3a4oX1 MET 247 HB3 -0.02 0.03 0.02 -0.04 2.03 2.02 3a4oX1 MET 247 HG2 -0.11 0.38 0.25 -0.04 2.63 3.10 3a4oX1 MET 247 HG3 -0.02 -0.09 0.07 -0.04 2.56 2.47 3a4oX1 MET 247 HE3 -0.05 0.02 0.02 -0.04 2.10 2.04 3a4oX1 CYS 248 H -0.28 0.12 -0.33 -0.55 8.50 7.46 3a4oX1 CYS 248 HA -0.00 0.04 0.24 -0.75 4.58 4.11 3a4oX1 CYS 248 HB2 -0.63 0.14 0.03 -0.04 2.97 2.46 3a4oX1 CYS 248 HB3 -0.05 0.09 -0.10 -0.04 2.97 2.86 3a4oX1 TRP 249 H -0.28 0.19 -0.56 -0.55 7.97 6.77 3a4oX1 TRP 249 HA -0.15 0.15 0.68 -0.75 4.62 4.55 3a4oX1 TRP 249 HB2 -0.19 0.03 0.04 -0.04 3.23 3.07 3a4oX1 TRP 249 HB3 -0.21 -0.04 0.13 -0.04 3.23 3.07 3a4oX1 TRP 249 HD1 -1.63 0.09 -0.26 -0.04 7.22 5.38 3a4oX1 TRP 249 HE1 -0.71 -0.10 -0.02 -0.04 10.20 9.33 3a4oX1 TRP 249 HE3 -0.20 -0.00 -0.06 -0.04 7.59 7.28 3a4oX1 TRP 249 HZ2 -0.29 -0.01 -0.41 -0.04 7.44 6.69 3a4oX1 TRP 249 HZ3 -0.03 0.15 -0.10 -0.04 7.13 7.11 3a4oX1 TRP 249 HH2 -0.14 -0.01 -0.11 -0.04 7.19 6.89 3a4oX1 LYS 250 H 0.18 0.41 -0.55 -0.55 8.42 7.90 3a4oX1 LYS 250 HA 0.16 -0.02 0.36 -0.75 4.32 4.07 3a4oX1 LYS 250 HB2 0.09 0.22 -0.12 -0.04 1.87 2.03 3a4oX1 LYS 250 HB3 0.08 -0.11 -0.08 -0.04 1.79 1.65 3a4oX1 LYS 250 HG2 0.03 0.13 0.00 -0.04 1.46 1.58 3a4oX1 LYS 250 HG3 0.02 0.07 -0.08 -0.04 1.46 1.42 3a4oX1 LYS 250 HD2 0.04 -0.12 -0.01 -0.04 1.69 1.57 3a4oX1 LYS 250 HD3 0.06 -0.02 0.00 -0.04 1.68 1.69 3a4oX1 LYS 250 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 3a4oX1 LYS 250 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3a4oX1 GLU 251 H 0.23 0.27 0.25 -0.55 8.60 8.80 3a4oX1 GLU 251 HA 0.12 0.02 0.28 -0.75 4.29 3.95 3a4oX1 GLU 251 HB2 0.09 -0.02 0.14 -0.04 2.09 2.26 3a4oX1 GLU 251 HB3 0.05 -0.04 -0.06 -0.04 1.99 1.90 3a4oX1 GLU 251 HG2 0.11 0.10 0.10 -0.04 2.34 2.61 3a4oX1 GLU 251 HG3 0.05 0.03 0.05 -0.04 2.34 2.44 3a4oX1 LYS 252 H 0.08 0.02 -0.49 -0.55 8.42 7.48 3a4oX1 LYS 252 HA 0.03 0.00 0.44 -0.75 4.32 4.04 3a4oX1 LYS 252 HB2 0.03 -0.13 0.19 -0.04 1.87 1.91 3a4oX1 LYS 252 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 3a4oX1 LYS 252 HG2 0.05 -0.02 0.00 -0.04 1.46 1.45 3a4oX1 LYS 252 HG3 0.03 0.02 0.04 -0.04 1.46 1.50 3a4oX1 LYS 252 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 3a4oX1 LYS 252 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 3a4oX1 LYS 252 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 3a4oX1 LYS 252 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 3a4oX1 ALA 253 H 0.03 0.18 0.34 -0.55 8.40 8.41 3a4oX1 ALA 253 HA 0.08 0.13 0.29 -0.75 4.34 4.08 3a4oX1 ALA 253 HB3 0.02 -0.05 0.10 -0.04 1.41 1.44 3a4oX1 GLU 254 H 0.02 -0.09 -0.55 -0.55 8.60 7.43 3a4oX1 GLU 254 HA -0.00 0.05 0.42 -0.75 4.29 4.01 3a4oX1 GLU 254 HB2 0.00 -0.11 0.11 -0.04 2.09 2.05 3a4oX1 GLU 254 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.96 3a4oX1 GLU 254 HG2 -0.01 0.02 0.01 -0.04 2.34 2.33 3a4oX1 GLU 254 HG3 0.00 -0.08 0.01 -0.04 2.34 2.24 3a4oX1 GLU 255 H 0.01 -0.00 0.04 -0.55 8.60 8.11 3a4oX1 GLU 255 HA -0.02 -0.08 0.29 -0.75 4.29 3.73 3a4oX1 GLU 255 HB2 0.04 0.11 -0.06 -0.04 2.09 2.13 3a4oX1 GLU 255 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 3a4oX1 GLU 255 HG2 0.02 0.00 0.16 -0.04 2.34 2.49 3a4oX1 GLU 255 HG3 0.03 -0.11 0.03 -0.04 2.34 2.26 3a4oX1 ARG 256 H 0.03 0.14 -1.18 -0.55 8.46 6.89 3a4oX1 ARG 256 HA -0.00 0.13 0.53 -0.75 4.34 4.24 3a4oX1 ARG 256 HB2 0.04 0.22 0.20 -0.04 1.90 2.32 3a4oX1 ARG 256 HB3 0.03 -0.14 0.01 -0.04 1.80 1.66 3a4oX1 ARG 256 HG2 0.14 -0.03 -0.08 -0.04 1.67 1.66 3a4oX1 ARG 256 HG3 0.13 0.06 -0.18 -0.04 1.67 1.64 3a4oX1 ARG 256 HD2 0.17 -0.08 0.10 -0.04 3.22 3.36 3a4oX1 ARG 256 HD3 0.31 0.03 0.08 -0.04 3.22 3.60 3a4oX1 PRO 257 HA -0.14 0.03 0.37 -0.51 4.44 4.20 3a4oX1 PRO 257 HB2 0.13 0.00 0.11 -0.04 2.28 2.48 3a4oX1 PRO 257 HB3 -0.08 0.01 0.11 -0.04 2.02 2.02 3a4oX1 PRO 257 HG2 -0.02 -0.00 -0.18 -0.04 2.03 1.79 3a4oX1 PRO 257 HG3 0.06 -0.03 -0.06 -0.04 2.03 1.96 3a4oX1 PRO 257 HD2 -0.02 0.12 -0.20 -0.04 3.68 3.54 3a4oX1 PRO 257 HD3 -0.04 0.15 0.08 -0.04 3.65 3.80 3a4oX1 THR 258 H -0.01 0.05 0.21 -0.55 8.28 7.98 3a4oX1 THR 258 HA -0.18 0.23 0.70 -0.75 4.39 4.38 3a4oX1 THR 258 HB -0.03 0.02 0.12 -0.04 4.32 4.39 3a4oX1 THR 258 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.17 3a4oX1 PHE 259 H -0.19 0.21 0.10 -0.55 8.34 7.90 3a4oX1 PHE 259 HA -0.10 0.09 0.40 -0.75 4.62 4.26 3a4oX1 PHE 259 HB2 -0.03 -0.04 0.15 -0.04 3.15 3.19 3a4oX1 PHE 259 HB3 -0.10 0.24 0.06 -0.04 3.06 3.22 3a4oX1 PHE 259 HD2 -0.20 0.01 -0.10 -0.04 7.28 6.96 3a4oX1 PHE 259 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.26 3a4oX1 PHE 259 HZ 0.11 -0.01 -0.33 -0.04 7.32 7.05 3a4oX1 ASP 260 H 0.13 0.16 0.00 -0.55 8.40 8.15 3a4oX1 ASP 260 HA 0.06 0.08 0.29 -0.75 4.63 4.30 3a4oX1 ASP 260 HB2 0.07 0.05 0.11 -0.04 2.71 2.90 3a4oX1 ASP 260 HB3 0.08 -0.04 0.01 -0.04 2.70 2.70 3a4oX1 TYR 261 H 0.16 0.04 -0.47 -0.55 8.29 7.46 3a4oX1 TYR 261 HA 0.01 0.01 0.36 -0.75 4.56 4.18 3a4oX1 TYR 261 HB2 -0.00 -0.03 0.11 -0.04 3.06 3.09 3a4oX1 TYR 261 HB3 -0.01 0.12 0.20 -0.04 2.98 3.24 3a4oX1 TYR 261 HD2 0.01 0.00 -0.02 -0.04 7.15 7.11 3a4oX1 TYR 261 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 3a4oX1 LEU 262 H 0.15 0.38 0.07 -0.55 8.37 8.42 3a4oX1 LEU 262 HA -0.01 -0.02 0.34 -0.75 4.35 3.90 3a4oX1 LEU 262 HB2 -0.03 -0.06 0.21 -0.04 1.64 1.72 3a4oX1 LEU 262 HB3 -0.02 0.00 0.01 -0.04 1.64 1.59 3a4oX1 LEU 262 HG 0.09 0.11 0.01 -0.04 1.64 1.81 3a4oX1 LEU 262 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3a4oX1 LEU 262 HD23 0.15 0.00 -0.03 -0.04 0.89 0.97 3a4oX1 GLN 263 H -0.00 0.56 -0.11 -0.55 8.47 8.36 3a4oX1 GLN 263 HA -0.04 -0.02 0.20 -0.75 4.36 3.75 3a4oX1 GLN 263 HB2 -0.00 -0.00 -0.30 -0.04 2.15 1.81 3a4oX1 GLN 263 HB3 0.01 0.10 0.05 -0.04 2.02 2.13 3a4oX1 GLN 263 HG2 -0.02 -0.01 -0.17 -0.04 2.40 2.17 3a4oX1 GLN 263 HG3 0.00 -0.06 -0.09 -0.04 2.39 2.20 3a4oX1 GLN 263 HE21 -0.03 -0.03 -0.12 -0.04 6.97 6.74 3a4oX1 GLN 263 HE22 -0.02 0.04 -0.09 -0.04 7.69 7.57 3a4oX1 SER 264 H -0.05 1.18 -0.07 -0.55 8.46 8.97 3a4oX1 SER 264 HA -0.08 -0.05 0.48 -0.75 4.49 4.09 3a4oX1 SER 264 HB2 -0.04 -0.05 0.10 -0.04 3.95 3.92 3a4oX1 SER 264 HB3 -0.14 0.07 0.25 -0.04 3.93 4.08 3a4oX1 VAL 265 H -0.31 1.17 0.27 -0.55 8.24 8.82 3a4oX1 VAL 265 HA -0.50 -0.10 0.51 -0.75 4.13 3.28 3a4oX1 VAL 265 HB 0.46 -0.10 0.11 -0.04 2.12 2.54 3a4oX1 VAL 265 HG13 -1.11 0.09 0.03 -0.04 0.97 -0.07 3a4oX1 VAL 265 HG23 -0.04 0.05 -0.04 -0.04 0.95 0.88 3a4oX1 LEU 266 H -0.06 0.82 -0.41 -0.55 8.37 8.18 3a4oX1 LEU 266 HA 0.11 -0.00 0.41 -0.75 4.35 4.12 3a4oX1 LEU 266 HB2 0.01 0.26 -0.04 -0.04 1.64 1.82 3a4oX1 LEU 266 HB3 0.03 -0.06 0.00 -0.04 1.64 1.58 3a4oX1 LEU 266 HG 0.12 0.01 -0.17 -0.04 1.64 1.56 3a4oX1 LEU 266 HD13 0.31 -0.06 -0.36 -0.04 0.93 0.78 3a4oX1 LEU 266 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 3a4oX1 ASP 267 H -0.09 0.41 -0.47 -0.55 8.40 7.71 3a4oX1 ASP 267 HA 0.05 0.14 0.79 -0.75 4.63 4.87 3a4oX1 ASP 267 HB2 -0.07 0.18 0.27 -0.04 2.71 3.05 3a4oX1 ASP 267 HB3 0.00 -0.09 0.04 -0.04 2.70 2.62 3a4oX1 ASP 268 H -0.22 0.39 0.17 -0.55 8.40 8.19 3a4oX1 ASP 268 HA -0.14 0.07 0.46 -0.75 4.63 4.27 3a4oX1 ASP 268 HB2 -1.05 -0.06 0.23 -0.04 2.71 1.79 3a4oX1 ASP 268 HB3 -0.40 0.00 0.07 -0.04 2.70 2.33 3a4oX1 PHE 269 H -0.72 0.37 0.07 -0.55 8.34 7.51 3a4oX1 PHE 269 HA 0.00 0.01 0.34 -0.75 4.62 4.22 3a4oX1 PHE 269 HB2 0.02 0.13 0.02 -0.04 3.15 3.27 3a4oX1 PHE 269 HB3 0.01 -0.09 0.14 -0.04 3.06 3.08 3a4oX1 PHE 269 HD2 -0.02 0.08 0.02 -0.04 7.28 7.31 3a4oX1 PHE 269 HE2 -0.06 -0.01 0.02 -0.04 7.38 7.28 3a4oX1 PHE 269 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29 3a4oX1 TYR 270 H 0.11 0.07 -1.94 -0.55 8.29 5.97 3a4oX1 TYR 270 HA 0.03 0.06 0.58 -0.75 4.56 4.48 3a4oX1 TYR 270 HB2 0.00 0.37 -0.02 -0.04 3.06 3.38 3a4oX1 TYR 270 HB3 -0.03 0.42 0.15 -0.04 2.98 3.48 3a4oX1 TYR 270 HD2 -0.02 -0.04 0.03 -0.04 7.15 7.07 3a4oX1 TYR 270 HE2 -0.04 -0.03 0.01 -0.04 6.85 6.76 3a4oX1 THR 271 H -0.13 0.45 0.19 -0.55 8.28 8.24 3a4oX1 THR 271 HA -0.69 0.69 0.37 -0.75 4.39 4.02 3a4oX1 THR 271 HB -0.15 -0.07 0.05 -0.04 4.32 4.11 3a4oX1 THR 271 HG23 -0.06 0.03 0.13 -0.04 1.22 1.28 3a4oX1 ALA 272 H -0.07 0.20 -0.67 -0.55 8.40 7.32 3a4oX1 ALA 272 HA -0.04 -0.04 0.27 -0.75 4.34 3.77 3a4oX1 ALA 272 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 3a4oX1 THR 273 H -0.15 1.37 -0.27 -0.55 8.28 8.69 3a4oX1 THR 273 HA -0.04 -0.01 0.57 -0.75 4.39 4.16 3a4oX1 THR 273 HB -0.00 -0.15 0.01 -0.04 4.32 4.14 3a4oX1 THR 273 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 3a4oX1 GLU 274 H -0.39 0.22 -0.09 -0.55 8.60 7.79 3a4oX1 GLU 274 HA -0.13 0.09 0.19 -0.75 4.29 3.69 3a4oX1 GLU 274 HB2 -0.07 0.33 -0.06 -0.04 2.09 2.24 3a4oX1 GLU 274 HB3 -0.11 -0.09 -0.12 -0.04 1.99 1.63 3a4oX1 GLU 274 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 3a4oX1 GLU 274 HG3 -0.05 0.02 0.09 -0.04 2.34 2.36