============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 14 1.040 -12.510 6.449 -48.043 -99.200 -91.000 TRP6 14 1.020 -12.479 8.695 -47.324 -99.200 -91.000 HIS 18 0.900 -13.642 8.596 -51.730 -99.200 -91.000 PHE 20 1.000 -11.148 15.349 -57.711 -99.200 -91.000 PHE 22 1.000 -10.867 15.418 -47.995 -99.200 -91.000 TRP 38 1.040 -7.851 2.496 -42.101 -99.200 -91.000 TRP6 38 1.020 -9.599 2.983 -43.612 -99.200 -91.000 TRP 50 1.040 -4.038 25.725 -44.330 -99.200 -91.000 TRP6 50 1.020 -2.452 24.431 -43.164 -99.200 -91.000 PHE 55 1.000 -1.635 20.483 -46.503 -99.200 -91.000 PHE 61 1.000 -9.482 3.826 -37.311 -99.200 -91.000 TYR 65 0.840 -13.109 2.646 -34.709 -99.200 -91.000 PHE 74 1.000 -2.129 16.649 -40.512 -99.200 -91.000 PHE 79 1.000 4.085 27.304 -38.672 -99.200 -91.000 HIS 80 0.900 -3.409 23.787 -37.473 -99.200 -91.000 TYR 84 0.840 0.375 17.212 -28.376 -99.200 -91.000 TRP 100 1.040 -14.822 8.515 -29.856 -99.200 -91.000 TRP6 100 1.020 -14.502 8.217 -32.173 -99.200 -91.000 TYR 131 0.840 -1.293 30.116 -28.693 -99.200 -91.000 TYR 134 0.840 -4.158 31.726 -35.844 -99.200 -91.000 TYR 141 0.840 -0.701 30.640 -39.024 -99.200 -91.000 PHE 152 1.000 4.522 18.692 -46.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a4sA1 GLY 3 HA2 0.02 -0.00 0.21 -0.51 4.01 3.72 3a4sA1 GLY 3 HA3 0.02 0.05 0.15 -0.51 4.01 3.72 3a4sA1 ILE 4 H 0.02 0.22 0.15 -0.55 8.25 8.09 3a4sA1 ILE 4 HA 0.01 0.08 0.61 -0.75 4.18 4.13 3a4sA1 ILE 4 HB 0.02 0.11 0.21 -0.04 1.89 2.19 3a4sA1 ILE 4 HG12 0.01 -0.01 0.05 -0.04 1.49 1.50 3a4sA1 ILE 4 HG13 0.01 -0.05 0.13 -0.04 1.21 1.26 3a4sA1 ILE 4 HG23 -0.01 0.00 0.00 -0.04 0.93 0.89 3a4sA1 ILE 4 HD13 0.01 0.02 0.05 -0.04 0.88 0.92 3a4sA1 ALA 5 H 0.05 0.20 0.09 -0.55 8.40 8.20 3a4sA1 ALA 5 HA 0.16 0.10 0.27 -0.75 4.34 4.11 3a4sA1 ALA 5 HB3 0.15 0.07 0.04 -0.04 1.41 1.63 3a4sA1 LEU 6 H 0.05 0.16 -0.33 -0.55 8.37 7.70 3a4sA1 LEU 6 HA 0.03 0.05 0.32 -0.75 4.35 4.00 3a4sA1 LEU 6 HB2 0.03 0.08 0.01 -0.04 1.64 1.71 3a4sA1 LEU 6 HB3 0.03 0.01 -0.04 -0.04 1.64 1.59 3a4sA1 LEU 6 HG 0.04 -0.03 -0.03 -0.04 1.64 1.58 3a4sA1 LEU 6 HD13 0.02 0.03 0.00 -0.04 0.93 0.95 3a4sA1 LEU 6 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 3a4sA1 SER 7 H 0.03 0.43 -0.35 -0.55 8.46 8.02 3a4sA1 SER 7 HA 0.03 0.01 0.44 -0.75 4.49 4.21 3a4sA1 SER 7 HB2 0.02 0.18 0.21 -0.04 3.95 4.31 3a4sA1 SER 7 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 3a4sA1 ARG 8 H 0.03 0.52 -0.17 -0.55 8.46 8.29 3a4sA1 ARG 8 HA 0.02 0.02 0.50 -0.75 4.34 4.13 3a4sA1 ARG 8 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.89 3a4sA1 ARG 8 HB3 0.02 0.12 0.12 -0.04 1.80 2.02 3a4sA1 ARG 8 HG2 -0.26 0.03 -0.04 -0.04 1.67 1.36 3a4sA1 ARG 8 HG3 0.14 -0.01 -0.30 -0.04 1.67 1.45 3a4sA1 ARG 8 HD2 0.01 -0.11 0.14 -0.04 3.22 3.21 3a4sA1 ARG 8 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 3a4sA1 LEU 9 H 0.05 0.58 -0.15 -0.55 8.37 8.31 3a4sA1 LEU 9 HA -0.10 0.02 0.53 -0.75 4.35 4.05 3a4sA1 LEU 9 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 3a4sA1 LEU 9 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 3a4sA1 LEU 9 HG -0.20 0.03 -0.01 -0.04 1.64 1.41 3a4sA1 LEU 9 HD13 -0.25 0.02 -0.23 -0.04 0.93 0.42 3a4sA1 LEU 9 HD23 -1.61 -0.01 0.02 -0.04 0.89 -0.74 3a4sA1 ALA 10 H 0.05 0.48 -0.27 -0.55 8.40 8.11 3a4sA1 ALA 10 HA 0.10 0.03 0.51 -0.75 4.34 4.22 3a4sA1 ALA 10 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 3a4sA1 GLN 11 H 0.05 0.35 -0.22 -0.55 8.47 8.10 3a4sA1 GLN 11 HA 0.06 0.04 0.52 -0.75 4.36 4.24 3a4sA1 GLN 11 HB2 0.04 0.16 0.13 -0.04 2.15 2.43 3a4sA1 GLN 11 HB3 0.04 -0.05 0.07 -0.04 2.02 2.04 3a4sA1 GLN 11 HG2 0.03 -0.06 0.05 -0.04 2.40 2.38 3a4sA1 GLN 11 HG3 0.03 0.25 0.17 -0.04 2.39 2.80 3a4sA1 GLN 11 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 3a4sA1 GLN 11 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3a4sA1 GLU 12 H 0.06 0.40 -0.20 -0.55 8.60 8.32 3a4sA1 GLU 12 HA 0.09 -0.02 0.46 -0.75 4.29 4.07 3a4sA1 GLU 12 HB2 -0.07 0.16 0.22 -0.04 2.09 2.36 3a4sA1 GLU 12 HB3 -0.15 -0.09 0.04 -0.04 1.99 1.75 3a4sA1 GLU 12 HG2 0.03 0.25 0.14 -0.04 2.34 2.72 3a4sA1 GLU 12 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 3a4sA1 ARG 13 H 0.24 0.50 -0.18 -0.55 8.46 8.46 3a4sA1 ARG 13 HA 0.57 0.05 0.47 -0.75 4.34 4.66 3a4sA1 ARG 13 HB2 0.43 0.05 0.15 -0.04 1.90 2.49 3a4sA1 ARG 13 HB3 0.18 0.08 0.10 -0.04 1.80 2.11 3a4sA1 ARG 13 HG2 0.14 -0.02 0.01 -0.04 1.67 1.76 3a4sA1 ARG 13 HG3 -0.03 0.03 0.10 -0.04 1.67 1.73 3a4sA1 ARG 13 HD2 -0.09 -0.03 0.03 -0.04 3.22 3.08 3a4sA1 ARG 13 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3a4sA1 LYS 14 H 0.15 0.34 -0.32 -0.55 8.42 8.04 3a4sA1 LYS 14 HA 0.11 0.01 0.43 -0.75 4.32 4.12 3a4sA1 LYS 14 HB2 0.08 0.02 0.15 -0.04 1.87 2.08 3a4sA1 LYS 14 HB3 0.09 0.12 0.27 -0.04 1.79 2.23 3a4sA1 LYS 14 HG2 0.07 0.02 -0.27 -0.04 1.46 1.23 3a4sA1 LYS 14 HG3 0.06 -0.04 0.01 -0.04 1.46 1.45 3a4sA1 LYS 14 HD2 0.05 -0.00 0.03 -0.04 1.69 1.72 3a4sA1 LYS 14 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 3a4sA1 LYS 14 HE2 0.05 0.05 0.00 -0.04 2.99 3.05 3a4sA1 LYS 14 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 3a4sA1 ALA 15 H 0.14 0.73 0.03 -0.55 8.40 8.75 3a4sA1 ALA 15 HA 0.09 -0.00 0.36 -0.75 4.34 4.03 3a4sA1 ALA 15 HB3 0.11 -0.01 0.12 -0.04 1.41 1.59 3a4sA1 TRP 16 H 0.37 0.63 -0.07 -0.55 7.97 8.36 3a4sA1 TRP 16 HA 0.11 0.08 0.36 -0.75 4.62 4.41 3a4sA1 TRP 16 HB2 0.13 -0.10 0.14 -0.04 3.23 3.36 3a4sA1 TRP 16 HB3 0.18 0.10 0.19 -0.04 3.23 3.66 3a4sA1 TRP 16 HD1 0.01 0.04 -0.08 -0.04 7.22 7.15 3a4sA1 TRP 16 HE1 -0.25 -0.12 -0.04 -0.04 10.20 9.74 3a4sA1 TRP 16 HE3 0.07 -0.10 0.03 -0.04 7.59 7.54 3a4sA1 TRP 16 HZ2 0.01 -0.03 -0.40 -0.04 7.44 6.98 3a4sA1 TRP 16 HZ3 0.01 -0.10 -0.02 -0.04 7.13 6.98 3a4sA1 TRP 16 HH2 0.16 0.01 -0.12 -0.04 7.19 7.20 3a4sA1 ARG 17 H 0.30 0.54 -0.21 -0.55 8.46 8.54 3a4sA1 ARG 17 HA 0.06 -0.03 0.31 -0.75 4.34 3.92 3a4sA1 ARG 17 HB2 0.13 0.22 0.19 -0.04 1.90 2.40 3a4sA1 ARG 17 HB3 0.08 -0.09 0.00 -0.04 1.80 1.76 3a4sA1 ARG 17 HG2 0.11 -0.08 0.07 -0.04 1.67 1.73 3a4sA1 ARG 17 HG3 0.23 0.02 0.10 -0.04 1.67 1.99 3a4sA1 ARG 17 HD2 0.12 0.08 -0.06 -0.04 3.22 3.33 3a4sA1 ARG 17 HD3 0.08 -0.05 0.02 -0.04 3.22 3.22 3a4sA1 LYS 18 H 0.06 0.44 -0.40 -0.55 8.42 7.97 3a4sA1 LYS 18 HA -0.01 0.13 0.88 -0.75 4.32 4.56 3a4sA1 LYS 18 HB2 -0.00 -0.09 0.18 -0.04 1.87 1.91 3a4sA1 LYS 18 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 3a4sA1 LYS 18 HG2 0.05 0.29 0.12 -0.04 1.46 1.87 3a4sA1 LYS 18 HG3 0.01 -0.07 -0.07 -0.04 1.46 1.30 3a4sA1 LYS 18 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 3a4sA1 LYS 18 HD3 0.02 -0.08 0.00 -0.04 1.68 1.58 3a4sA1 LYS 18 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 3a4sA1 LYS 18 HE3 0.05 0.31 -0.02 -0.04 2.99 3.30 3a4sA1 ASP 19 H -0.06 0.60 -0.24 -0.55 8.40 8.16 3a4sA1 ASP 19 HA -0.15 -0.00 0.52 -0.75 4.63 4.24 3a4sA1 ASP 19 HB2 -0.03 0.09 -0.15 -0.04 2.71 2.57 3a4sA1 ASP 19 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 3a4sA1 HIS 20 H -0.49 0.27 0.10 -0.55 8.41 7.76 3a4sA1 HIS 20 HA -0.48 0.02 0.50 -0.75 4.63 3.92 3a4sA1 HIS 20 HB2 -1.87 -0.04 0.06 -0.04 3.26 1.37 3a4sA1 HIS 20 HB3 -2.03 0.12 -0.10 -0.04 3.20 1.14 3a4sA1 HIS 20 HD2 -0.20 0.22 -0.20 -0.04 6.97 6.74 3a4sA1 HIS 20 HE1 -0.20 0.04 -0.01 -0.04 7.75 7.53 3a4sA1 PRO 21 HA -0.05 0.03 0.43 -0.51 4.44 4.33 3a4sA1 PRO 21 HB2 -0.05 0.08 -0.05 -0.04 2.28 2.22 3a4sA1 PRO 21 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 3a4sA1 PRO 21 HG2 -0.95 0.05 0.03 -0.04 2.03 1.11 3a4sA1 PRO 21 HG3 -0.27 0.01 0.02 -0.04 2.03 1.76 3a4sA1 PRO 21 HD2 -0.35 0.12 0.14 -0.04 3.68 3.55 3a4sA1 PRO 21 HD3 -0.27 0.10 0.18 -0.04 3.65 3.62 3a4sA1 PHE 22 H 0.24 0.07 0.18 -0.55 8.34 8.27 3a4sA1 PHE 22 HA 0.07 0.09 0.53 -0.75 4.62 4.56 3a4sA1 PHE 22 HB2 0.02 0.00 0.16 -0.04 3.15 3.29 3a4sA1 PHE 22 HB3 0.08 -0.02 0.14 -0.04 3.06 3.22 3a4sA1 PHE 22 HD2 0.04 0.01 -0.12 -0.04 7.28 7.16 3a4sA1 PHE 22 HE2 0.03 0.00 -0.02 -0.04 7.38 7.36 3a4sA1 PHE 22 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.30 3a4sA1 GLY 23 H -0.40 0.17 0.15 -0.55 8.43 7.81 3a4sA1 GLY 23 HA2 -0.14 -0.02 0.34 -0.51 4.01 3.67 3a4sA1 GLY 23 HA3 0.08 0.13 0.63 -0.51 4.01 4.33 3a4sA1 PHE 24 H 0.52 0.24 -0.57 -0.55 8.34 7.97 3a4sA1 PHE 24 HA 0.20 0.25 0.57 -0.75 4.62 4.89 3a4sA1 PHE 24 HB2 0.31 0.14 0.02 -0.04 3.15 3.57 3a4sA1 PHE 24 HB3 0.59 -0.06 -0.02 -0.04 3.06 3.52 3a4sA1 PHE 24 HD2 0.22 0.03 -0.17 -0.04 7.28 7.32 3a4sA1 PHE 24 HE2 0.14 0.05 -0.11 -0.04 7.38 7.42 3a4sA1 PHE 24 HZ 0.11 -0.03 -0.03 -0.04 7.32 7.33 3a4sA1 VAL 25 H 0.31 0.49 0.34 -0.55 8.24 8.83 3a4sA1 VAL 25 HA 0.36 0.13 0.73 -0.75 4.13 4.59 3a4sA1 VAL 25 HB 0.09 -0.05 0.06 -0.04 2.12 2.19 3a4sA1 VAL 25 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.85 3a4sA1 VAL 25 HG23 0.08 0.03 -0.25 -0.04 0.95 0.77 3a4sA1 ALA 26 H 0.33 0.22 -0.02 -0.55 8.40 8.39 3a4sA1 ALA 26 HA -0.03 0.20 0.67 -0.75 4.34 4.42 3a4sA1 ALA 26 HB3 -1.18 -0.00 -0.03 -0.04 1.41 0.16 3a4sA1 VAL 27 H -0.08 0.69 0.19 -0.55 8.24 8.49 3a4sA1 VAL 27 HA -0.57 0.18 0.96 -0.75 4.13 3.94 3a4sA1 VAL 27 HB -0.08 -0.08 -0.07 -0.04 2.12 1.84 3a4sA1 VAL 27 HG13 -0.12 0.07 -0.04 -0.04 0.97 0.82 3a4sA1 VAL 27 HG23 -0.19 0.01 0.07 -0.04 0.95 0.80 3a4sA1 PRO 28 HA -0.84 0.08 0.57 -0.51 4.44 3.74 3a4sA1 PRO 28 HB2 -0.41 0.03 -0.10 -0.04 2.28 1.76 3a4sA1 PRO 28 HB3 -0.63 0.03 -0.10 -0.04 2.02 1.27 3a4sA1 PRO 28 HG2 -0.55 -0.00 0.02 -0.04 2.03 1.46 3a4sA1 PRO 28 HG3 -1.74 0.05 0.01 -0.04 2.03 0.30 3a4sA1 PRO 28 HD2 -0.54 0.09 0.20 -0.04 3.68 3.39 3a4sA1 PRO 28 HD3 -1.19 0.19 0.23 -0.04 3.65 2.83 3a4sA1 THR 29 H -0.16 0.60 0.40 -0.55 8.28 8.56 3a4sA1 THR 29 HA -0.11 0.17 0.73 -0.75 4.39 4.43 3a4sA1 THR 29 HB -0.05 -0.12 0.19 -0.04 4.32 4.30 3a4sA1 THR 29 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 3a4sA1 LYS 30 H -0.05 0.18 0.07 -0.55 8.42 8.07 3a4sA1 LYS 30 HA -0.06 0.23 0.47 -0.75 4.32 4.21 3a4sA1 LYS 30 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 3a4sA1 LYS 30 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 3a4sA1 LYS 30 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 3a4sA1 LYS 30 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 3a4sA1 LYS 30 HD2 -0.06 0.03 -0.10 -0.04 1.69 1.52 3a4sA1 LYS 30 HD3 -0.08 0.04 -0.46 -0.04 1.68 1.14 3a4sA1 LYS 30 HE2 -0.05 -0.07 0.07 -0.04 2.99 2.90 3a4sA1 LYS 30 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.91 3a4sA1 PRO 32 HA -0.01 -0.11 0.37 -0.51 4.44 4.19 3a4sA1 PRO 32 HB2 -0.01 0.04 -2.16 -0.04 2.28 0.11 3a4sA1 PRO 32 HB3 -0.01 -0.03 -0.07 -0.04 2.02 1.87 3a4sA1 PRO 32 HG2 -0.01 -0.00 -0.08 -0.04 2.03 1.90 3a4sA1 PRO 32 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.98 3a4sA1 PRO 32 HD2 -0.01 0.01 0.19 -0.04 3.68 3.83 3a4sA1 PRO 32 HD3 -0.00 -0.02 0.07 -0.04 3.65 3.66 3a4sA1 ASP 33 H -0.01 0.22 0.25 -0.55 8.40 8.31 3a4sA1 ASP 33 HA -0.02 0.23 0.60 -0.75 4.63 4.69 3a4sA1 ASP 33 HB2 -0.01 -0.03 -0.08 -0.04 2.71 2.55 3a4sA1 ASP 33 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.65 3a4sA1 GLY 34 H -0.02 0.20 0.08 -0.55 8.43 8.14 3a4sA1 GLY 34 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 3a4sA1 GLY 34 HA3 -0.02 0.08 0.39 -0.51 4.01 3.95 3a4sA1 THR 35 H -0.02 0.26 -0.90 -0.55 8.28 7.07 3a4sA1 THR 35 HA -0.02 0.08 0.60 -0.75 4.39 4.29 3a4sA1 THR 35 HB -0.01 0.01 0.06 -0.04 4.32 4.34 3a4sA1 THR 35 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 3a4sA1 MET 36 H -0.03 0.11 0.17 -0.55 8.47 8.17 3a4sA1 MET 36 HA -0.07 0.20 0.53 -0.75 4.52 4.43 3a4sA1 MET 36 HB2 -0.05 -0.06 0.11 -0.04 2.15 2.11 3a4sA1 MET 36 HB3 -0.11 0.02 -0.05 -0.04 2.03 1.86 3a4sA1 MET 36 HG2 -0.05 0.01 0.06 -0.04 2.63 2.60 3a4sA1 MET 36 HG3 -0.08 0.00 0.01 -0.04 2.56 2.45 3a4sA1 MET 36 HE3 -0.06 -0.01 -0.34 -0.04 2.10 1.64 3a4sA1 ASN 37 H -0.08 0.79 0.15 -0.55 8.53 8.85 3a4sA1 ASN 37 HA -0.00 0.15 0.85 -0.75 4.76 5.00 3a4sA1 ASN 37 HB2 -0.02 0.04 -0.06 -0.04 2.88 2.81 3a4sA1 ASN 37 HB3 -0.03 0.02 0.12 -0.04 2.79 2.86 3a4sA1 ASN 37 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 3a4sA1 ASN 37 HD22 0.00 0.05 -0.01 -0.04 7.74 7.73 3a4sA1 LEU 38 H 0.03 0.29 -0.08 -0.55 8.37 8.05 3a4sA1 LEU 38 HA 0.13 0.11 0.26 -0.75 4.35 4.10 3a4sA1 LEU 38 HB2 0.07 -0.02 0.01 -0.04 1.64 1.65 3a4sA1 LEU 38 HB3 0.15 0.02 0.03 -0.04 1.64 1.80 3a4sA1 LEU 38 HG 0.01 -0.02 -0.08 -0.04 1.64 1.52 3a4sA1 LEU 38 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 3a4sA1 LEU 38 HD23 0.09 0.02 -0.07 -0.04 0.89 0.89 3a4sA1 MET 39 H 0.11 -0.01 -0.75 -0.55 8.47 7.27 3a4sA1 MET 39 HA 0.20 0.16 0.72 -0.75 4.52 4.85 3a4sA1 MET 39 HB2 0.07 -0.02 -0.03 -0.04 2.15 2.13 3a4sA1 MET 39 HB3 0.08 0.19 0.11 -0.04 2.03 2.37 3a4sA1 MET 39 HG2 0.06 -0.12 -0.20 -0.04 2.63 2.34 3a4sA1 MET 39 HG3 0.05 -0.01 -0.09 -0.04 2.56 2.47 3a4sA1 MET 39 HE3 0.04 -0.02 -0.19 -0.04 2.10 1.89 3a4sA1 ASN 40 H 0.20 0.49 -0.11 -0.55 8.53 8.56 3a4sA1 ASN 40 HA 0.13 0.25 1.01 -0.75 4.76 5.40 3a4sA1 ASN 40 HB2 0.05 -0.04 -0.13 -0.04 2.88 2.71 3a4sA1 ASN 40 HB3 0.03 -0.08 0.19 -0.04 2.79 2.89 3a4sA1 ASN 40 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.93 3a4sA1 ASN 40 HD22 -0.00 -0.08 -0.02 -0.04 7.74 7.60 3a4sA1 TRP 41 H 0.29 0.78 0.27 -0.55 7.97 8.76 3a4sA1 TRP 41 HA -0.05 0.10 0.89 -0.75 4.62 4.81 3a4sA1 TRP 41 HB2 -0.05 0.00 0.11 -0.04 3.23 3.26 3a4sA1 TRP 41 HB3 -0.11 0.05 -0.22 -0.04 3.23 2.91 3a4sA1 TRP 41 HD1 0.09 -0.14 -0.48 -0.04 7.22 6.66 3a4sA1 TRP 41 HE1 -0.12 0.11 0.01 -0.04 10.20 10.16 3a4sA1 TRP 41 HE3 -0.30 -0.04 -0.37 -0.04 7.59 6.84 3a4sA1 TRP 41 HZ2 -0.12 0.04 0.01 -0.04 7.44 7.33 3a4sA1 TRP 41 HZ3 -0.64 0.12 -0.10 -0.04 7.13 6.47 3a4sA1 TRP 41 HH2 -0.10 -0.06 -0.06 -0.04 7.19 6.93 3a4sA1 GLU 42 H -0.05 0.59 0.32 -0.55 8.60 8.92 3a4sA1 GLU 42 HA 0.01 0.14 1.01 -0.75 4.29 4.69 3a4sA1 GLU 42 HB2 -0.05 0.04 0.15 -0.04 2.09 2.19 3a4sA1 GLU 42 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 3a4sA1 GLU 42 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 3a4sA1 GLU 42 HG3 -0.02 -0.08 -0.13 -0.04 2.34 2.07 3a4sA1 CYS 43 H -0.00 0.71 0.41 -0.55 8.50 9.07 3a4sA1 CYS 43 HA 0.03 0.25 0.98 -0.75 4.58 5.09 3a4sA1 CYS 43 HB2 -0.04 -0.04 -0.02 -0.04 2.97 2.83 3a4sA1 CYS 43 HB3 0.00 0.05 0.16 -0.04 2.97 3.14 3a4sA1 ALA 44 H 0.08 0.52 0.37 -0.55 8.40 8.82 3a4sA1 ALA 44 HA 0.05 0.16 0.71 -0.75 4.34 4.51 3a4sA1 ALA 44 HB3 0.03 0.01 -0.11 -0.04 1.41 1.29 3a4sA1 ILE 45 H 0.10 0.73 0.13 -0.55 8.25 8.66 3a4sA1 ILE 45 HA -0.37 0.16 1.00 -0.75 4.18 4.21 3a4sA1 ILE 45 HB 0.20 0.02 0.11 -0.04 1.89 2.18 3a4sA1 ILE 45 HG12 0.17 0.01 -0.13 -0.04 1.49 1.51 3a4sA1 ILE 45 HG13 0.10 -0.07 -0.24 -0.04 1.21 0.96 3a4sA1 ILE 45 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.76 3a4sA1 ILE 45 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.84 3a4sA1 PRO 46 HA -0.02 0.23 0.65 -0.51 4.44 4.79 3a4sA1 PRO 46 HB2 -0.02 0.01 -0.10 -0.04 2.28 2.13 3a4sA1 PRO 46 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 3a4sA1 PRO 46 HG2 -0.23 0.07 -0.09 -0.04 2.03 1.74 3a4sA1 PRO 46 HG3 -0.15 0.20 -0.26 -0.04 2.03 1.78 3a4sA1 PRO 46 HD2 -1.67 0.03 0.09 -0.04 3.68 2.10 3a4sA1 PRO 46 HD3 -0.76 0.23 0.01 -0.04 3.65 3.09 3a4sA1 GLY 47 H 0.21 0.49 0.28 -0.55 8.43 8.87 3a4sA1 GLY 47 HA2 0.33 0.02 0.50 -0.51 4.01 4.35 3a4sA1 GLY 47 HA3 0.49 0.24 0.01 -0.51 4.01 4.24 3a4sA1 LYS 48 H 0.15 0.11 0.05 -0.55 8.42 8.18 3a4sA1 LYS 48 HA 0.14 0.06 0.39 -0.75 4.32 4.15 3a4sA1 LYS 48 HB2 0.10 0.06 0.05 -0.04 1.87 2.03 3a4sA1 LYS 48 HB3 0.12 -0.06 0.03 -0.04 1.79 1.84 3a4sA1 LYS 48 HG2 0.10 0.00 -0.10 -0.04 1.46 1.42 3a4sA1 LYS 48 HG3 0.11 0.20 -0.19 -0.04 1.46 1.54 3a4sA1 LYS 48 HD2 0.09 -0.01 -0.00 -0.04 1.69 1.73 3a4sA1 LYS 48 HD3 0.12 -0.02 0.03 -0.04 1.68 1.76 3a4sA1 LYS 48 HE2 0.09 0.03 -0.06 -0.04 2.99 3.01 3a4sA1 LYS 48 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 3a4sA1 LYS 49 H 0.12 0.10 0.14 -0.55 8.42 8.22 3a4sA1 LYS 49 HA 0.11 0.02 0.50 -0.75 4.32 4.19 3a4sA1 LYS 49 HB2 0.08 -0.01 0.13 -0.04 1.87 2.04 3a4sA1 LYS 49 HB3 0.07 0.01 -0.01 -0.04 1.79 1.81 3a4sA1 LYS 49 HG2 0.09 0.05 0.06 -0.04 1.46 1.63 3a4sA1 LYS 49 HG3 0.06 -0.00 0.04 -0.04 1.46 1.51 3a4sA1 LYS 49 HD2 0.06 -0.02 0.04 -0.04 1.69 1.73 3a4sA1 LYS 49 HD3 0.08 -0.03 0.06 -0.04 1.68 1.76 3a4sA1 LYS 49 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 3a4sA1 LYS 49 HE3 0.06 0.01 -0.00 -0.04 2.99 3.01 3a4sA1 GLY 50 H 0.09 0.11 0.20 -0.55 8.43 8.28 3a4sA1 GLY 50 HA2 0.07 -0.00 0.33 -0.51 4.01 3.90 3a4sA1 GLY 50 HA3 0.07 0.08 0.51 -0.51 4.01 4.17 3a4sA1 THR 51 H 0.14 0.16 0.10 -0.55 8.28 8.13 3a4sA1 THR 51 HA 0.15 0.23 0.71 -0.75 4.39 4.73 3a4sA1 THR 51 HB 0.38 0.05 0.13 -0.04 4.32 4.84 3a4sA1 THR 51 HG23 0.16 0.04 -0.37 -0.04 1.22 1.02 3a4sA1 PRO 52 HA -0.02 0.10 0.48 -0.51 4.44 4.49 3a4sA1 PRO 52 HB2 -0.39 0.06 -0.04 -0.04 2.28 1.86 3a4sA1 PRO 52 HB3 -0.15 0.05 0.15 -0.04 2.02 2.03 3a4sA1 PRO 52 HG2 0.07 0.06 0.10 -0.04 2.03 2.23 3a4sA1 PRO 52 HG3 0.04 0.02 0.09 -0.04 2.03 2.13 3a4sA1 PRO 52 HD2 0.29 0.15 0.20 -0.04 3.68 4.29 3a4sA1 PRO 52 HD3 0.15 0.15 0.20 -0.04 3.65 4.11 3a4sA1 TRP 53 H 0.38 -0.05 -0.67 -0.55 7.97 7.07 3a4sA1 TRP 53 HA 0.22 0.23 0.64 -0.75 4.62 4.95 3a4sA1 TRP 53 HB2 0.11 -0.06 -0.02 -0.04 3.23 3.21 3a4sA1 TRP 53 HB3 0.15 0.02 0.05 -0.04 3.23 3.42 3a4sA1 TRP 53 HD1 0.07 -0.06 -0.06 -0.04 7.22 7.13 3a4sA1 TRP 53 HE1 0.10 0.06 -0.07 -0.04 10.20 10.25 3a4sA1 TRP 53 HE3 -1.01 0.00 -0.04 -0.04 7.59 6.50 3a4sA1 TRP 53 HZ2 0.13 0.03 0.06 -0.04 7.44 7.62 3a4sA1 TRP 53 HZ3 -0.60 -0.03 -0.07 -0.04 7.13 6.40 3a4sA1 TRP 53 HH2 -0.01 0.09 -0.01 -0.04 7.19 7.22 3a4sA1 GLU 54 H 0.24 0.26 -0.15 -0.55 8.60 8.40 3a4sA1 GLU 54 HA 0.21 0.07 0.13 -0.75 4.29 3.95 3a4sA1 GLU 54 HB2 0.11 -0.05 -0.00 -0.04 2.09 2.11 3a4sA1 GLU 54 HB3 0.15 0.10 0.16 -0.04 1.99 2.36 3a4sA1 GLU 54 HG2 0.10 0.39 0.17 -0.04 2.34 2.96 3a4sA1 GLU 54 HG3 0.08 0.04 -0.12 -0.04 2.34 2.30 3a4sA1 GLY 55 H 0.11 0.16 0.15 -0.55 8.43 8.31 3a4sA1 GLY 55 HA2 0.05 -0.06 0.36 -0.51 4.01 3.85 3a4sA1 GLY 55 HA3 0.05 0.14 0.62 -0.51 4.01 4.30 3a4sA1 GLY 56 H 0.10 0.31 -0.22 -0.55 8.43 8.08 3a4sA1 GLY 56 HA2 -0.17 0.26 0.63 -0.51 4.01 4.22 3a4sA1 GLY 56 HA3 -0.37 0.00 0.27 -0.51 4.01 3.41 3a4sA1 LEU 57 H -0.27 0.99 0.33 -0.55 8.37 8.88 3a4sA1 LEU 57 HA -0.20 0.11 0.86 -0.75 4.35 4.36 3a4sA1 LEU 57 HB2 -0.08 -0.04 0.02 -0.04 1.64 1.50 3a4sA1 LEU 57 HB3 -0.08 0.04 0.21 -0.04 1.64 1.76 3a4sA1 LEU 57 HG -0.04 -0.05 -0.28 -0.04 1.64 1.23 3a4sA1 LEU 57 HD13 -0.05 0.03 -0.23 -0.04 0.93 0.63 3a4sA1 LEU 57 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 3a4sA1 PHE 58 H 0.00 0.65 0.10 -0.55 8.34 8.55 3a4sA1 PHE 58 HA -0.16 0.13 0.58 -0.75 4.62 4.42 3a4sA1 PHE 58 HB2 0.05 -0.05 0.08 -0.04 3.15 3.19 3a4sA1 PHE 58 HB3 -0.19 0.01 -0.06 -0.04 3.06 2.77 3a4sA1 PHE 58 HD2 0.03 0.17 -0.07 -0.04 7.28 7.38 3a4sA1 PHE 58 HE2 0.30 -0.04 -0.10 -0.04 7.38 7.50 3a4sA1 PHE 58 HZ 0.43 0.06 0.07 -0.04 7.32 7.83 3a4sA1 LYS 59 H -0.03 0.24 0.22 -0.55 8.42 8.30 3a4sA1 LYS 59 HA 0.07 0.09 0.85 -0.75 4.32 4.57 3a4sA1 LYS 59 HB2 -0.01 0.12 0.24 -0.04 1.87 2.18 3a4sA1 LYS 59 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 3a4sA1 LYS 59 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 3a4sA1 LYS 59 HG3 -0.02 0.13 0.02 -0.04 1.46 1.54 3a4sA1 LYS 59 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 3a4sA1 LYS 59 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3a4sA1 LYS 59 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 3a4sA1 LYS 59 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 3a4sA1 LEU 60 H -0.01 0.36 0.19 -0.55 8.37 8.37 3a4sA1 LEU 60 HA -0.06 0.08 1.06 -0.75 4.35 4.67 3a4sA1 LEU 60 HB2 -0.50 0.10 -0.26 -0.04 1.64 0.93 3a4sA1 LEU 60 HB3 -0.66 -0.01 -0.30 -0.04 1.64 0.64 3a4sA1 LEU 60 HG -0.21 -0.03 -0.45 -0.04 1.64 0.91 3a4sA1 LEU 60 HD13 -0.49 -0.03 -0.25 -0.04 0.93 0.12 3a4sA1 LEU 60 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.58 3a4sA1 ARG 61 H -0.13 0.74 0.38 -0.55 8.46 8.89 3a4sA1 ARG 61 HA -0.05 0.28 1.11 -0.75 4.34 4.93 3a4sA1 ARG 61 HB2 -0.04 0.01 0.01 -0.04 1.90 1.84 3a4sA1 ARG 61 HB3 -0.07 -0.05 0.13 -0.04 1.80 1.77 3a4sA1 ARG 61 HG2 -0.06 -0.05 -0.26 -0.04 1.67 1.26 3a4sA1 ARG 61 HG3 -0.02 0.10 -0.06 -0.04 1.67 1.64 3a4sA1 ARG 61 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.05 3a4sA1 ARG 61 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.02 3a4sA1 MET 62 H -0.03 0.84 0.33 -0.55 8.47 9.06 3a4sA1 MET 62 HA -0.31 0.21 0.90 -0.75 4.52 4.56 3a4sA1 MET 62 HB2 -0.17 0.02 -0.09 -0.04 2.15 1.87 3a4sA1 MET 62 HB3 -0.13 -0.09 0.13 -0.04 2.03 1.91 3a4sA1 MET 62 HG2 -1.08 -0.03 -0.19 -0.04 2.63 1.29 3a4sA1 MET 62 HG3 -0.54 0.03 -0.16 -0.04 2.56 1.85 3a4sA1 MET 62 HE3 -0.21 -0.01 -0.06 -0.04 2.10 1.78 3a4sA1 LEU 63 H -0.35 0.72 0.29 -0.55 8.37 8.48 3a4sA1 LEU 63 HA -0.13 0.28 1.02 -0.75 4.35 4.78 3a4sA1 LEU 63 HB2 -0.18 0.06 0.24 -0.04 1.64 1.72 3a4sA1 LEU 63 HB3 -0.13 -0.02 0.03 -0.04 1.64 1.49 3a4sA1 LEU 63 HG -0.08 -0.04 -0.18 -0.04 1.64 1.29 3a4sA1 LEU 63 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.76 3a4sA1 LEU 63 HD23 -0.03 0.03 0.01 -0.04 0.89 0.86 3a4sA1 PHE 64 H 0.02 0.54 0.30 -0.55 8.34 8.65 3a4sA1 PHE 64 HA -0.26 0.07 0.83 -0.75 4.62 4.51 3a4sA1 PHE 64 HB2 -0.22 -0.01 0.14 -0.04 3.15 3.02 3a4sA1 PHE 64 HB3 -0.41 0.04 0.05 -0.04 3.06 2.70 3a4sA1 PHE 64 HD2 -0.77 0.04 -0.06 -0.04 7.28 6.45 3a4sA1 PHE 64 HE2 -0.98 0.02 -0.09 -0.04 7.38 6.30 3a4sA1 PHE 64 HZ -0.75 -0.04 -0.08 -0.04 7.32 6.40 3a4sA1 LYS 65 H 0.04 0.15 0.14 -0.55 8.42 8.19 3a4sA1 LYS 65 HA 0.02 0.26 0.89 -0.75 4.32 4.73 3a4sA1 LYS 65 HB2 0.02 -0.14 0.08 -0.04 1.87 1.79 3a4sA1 LYS 65 HB3 0.00 -0.05 0.20 -0.04 1.79 1.90 3a4sA1 LYS 65 HG2 -0.07 0.11 -0.01 -0.04 1.46 1.45 3a4sA1 LYS 65 HG3 -0.05 0.02 0.00 -0.04 1.46 1.39 3a4sA1 LYS 65 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 3a4sA1 LYS 65 HD3 -0.04 0.12 -0.40 -0.04 1.68 1.32 3a4sA1 LYS 65 HE2 -0.11 0.09 -0.08 -0.04 2.99 2.85 3a4sA1 LYS 65 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 3a4sA1 ASP 66 H 0.03 0.19 0.17 -0.55 8.40 8.24 3a4sA1 ASP 66 HA 0.07 0.12 0.62 -0.75 4.63 4.68 3a4sA1 ASP 66 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 3a4sA1 ASP 66 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 3a4sA1 ASP 67 H 0.05 -0.04 -0.21 -0.55 8.40 7.65 3a4sA1 ASP 67 HA 0.04 0.10 0.44 -0.75 4.63 4.46 3a4sA1 ASP 67 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 3a4sA1 ASP 67 HB3 0.02 0.03 -0.05 -0.04 2.70 2.66 3a4sA1 TYR 68 H 0.18 0.04 -0.41 -0.55 8.29 7.55 3a4sA1 TYR 68 HA 0.07 0.16 0.37 -0.75 4.56 4.40 3a4sA1 TYR 68 HB2 0.08 -0.12 0.08 -0.04 3.06 3.06 3a4sA1 TYR 68 HB3 0.04 0.07 0.05 -0.04 2.98 3.10 3a4sA1 TYR 68 HD2 0.00 0.09 -0.03 -0.04 7.15 7.16 3a4sA1 TYR 68 HE2 0.13 0.00 -0.09 -0.04 6.85 6.85 3a4sA1 PRO 69 HA -0.70 0.15 0.31 -0.51 4.44 3.69 3a4sA1 PRO 69 HB2 -0.15 -0.02 -0.02 -0.04 2.28 2.04 3a4sA1 PRO 69 HB3 -0.59 0.15 0.11 -0.04 2.02 1.64 3a4sA1 PRO 69 HG2 -0.18 0.00 0.03 -0.04 2.03 1.84 3a4sA1 PRO 69 HG3 -0.41 0.01 -0.01 -0.04 2.03 1.58 3a4sA1 PRO 69 HD2 -0.09 0.02 0.18 -0.04 3.68 3.75 3a4sA1 PRO 69 HD3 -0.12 0.13 0.39 -0.04 3.65 4.02 3a4sA1 SER 70 H 0.03 0.31 0.03 -0.55 8.46 8.29 3a4sA1 SER 70 HA 0.17 0.02 0.44 -0.75 4.49 4.36 3a4sA1 SER 70 HB2 0.05 0.25 0.14 -0.04 3.95 4.35 3a4sA1 SER 70 HB3 0.08 -0.05 -0.05 -0.04 3.93 3.87 3a4sA1 SER 71 H 0.07 0.07 -0.52 -0.55 8.46 7.54 3a4sA1 SER 71 HA -0.23 0.19 0.76 -0.75 4.49 4.46 3a4sA1 SER 71 HB2 -0.18 0.08 0.00 -0.04 3.95 3.81 3a4sA1 SER 71 HB3 -0.05 -0.05 -0.11 -0.04 3.93 3.67 3a4sA1 PRO 72 HA -2.05 0.15 0.45 -0.51 4.44 2.48 3a4sA1 PRO 72 HB2 -0.64 0.21 0.01 -0.04 2.28 1.82 3a4sA1 PRO 72 HB3 -1.50 0.05 -0.00 -0.04 2.02 0.52 3a4sA1 PRO 72 HG2 -0.45 0.05 -0.06 -0.04 2.03 1.53 3a4sA1 PRO 72 HG3 -0.41 -0.09 -0.47 -0.04 2.03 1.03 3a4sA1 PRO 72 HD2 -0.47 -0.03 0.16 -0.04 3.68 3.30 3a4sA1 PRO 72 HD3 -1.32 0.20 -0.02 -0.04 3.65 2.46 3a4sA1 PRO 73 HA -0.49 0.14 0.67 -0.51 4.44 4.24 3a4sA1 PRO 73 HB2 -0.90 0.00 -0.23 -0.04 2.28 1.11 3a4sA1 PRO 73 HB3 -2.02 -0.01 -0.12 -0.04 2.02 -0.18 3a4sA1 PRO 73 HG2 -0.35 0.00 -0.06 -0.04 2.03 1.58 3a4sA1 PRO 73 HG3 -0.34 0.02 -0.06 -0.04 2.03 1.62 3a4sA1 PRO 73 HD2 -0.50 0.10 0.17 -0.04 3.68 3.41 3a4sA1 PRO 73 HD3 -0.04 0.15 0.08 -0.04 3.65 3.80 3a4sA1 LYS 74 H -0.36 0.66 0.32 -0.55 8.42 8.48 3a4sA1 LYS 74 HA -0.22 0.17 0.91 -0.75 4.32 4.43 3a4sA1 LYS 74 HB2 -0.17 0.01 0.07 -0.04 1.87 1.74 3a4sA1 LYS 74 HB3 -0.18 -0.03 0.17 -0.04 1.79 1.71 3a4sA1 LYS 74 HG2 -0.12 -0.02 -0.15 -0.04 1.46 1.13 3a4sA1 LYS 74 HG3 -0.12 0.02 0.07 -0.04 1.46 1.39 3a4sA1 LYS 74 HD2 -0.10 0.02 -0.00 -0.04 1.69 1.56 3a4sA1 LYS 74 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.50 3a4sA1 LYS 74 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.86 3a4sA1 LYS 74 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 3a4sA1 CYS 75 H -0.18 0.21 0.18 -0.55 8.50 8.17 3a4sA1 CYS 75 HA -0.24 0.42 1.11 -0.75 4.58 5.11 3a4sA1 CYS 75 HB2 -0.22 -0.04 0.11 -0.04 2.97 2.77 3a4sA1 CYS 75 HB3 -0.32 0.05 -0.10 -0.04 2.97 2.55 3a4sA1 LYS 76 H -0.20 0.59 0.30 -0.55 8.42 8.56 3a4sA1 LYS 76 HA -0.09 0.29 0.68 -0.75 4.32 4.44 3a4sA1 LYS 76 HB2 -0.08 -0.02 0.03 -0.04 1.87 1.75 3a4sA1 LYS 76 HB3 -0.02 0.16 -0.19 -0.04 1.79 1.69 3a4sA1 LYS 76 HG2 -0.02 -0.09 -0.32 -0.04 1.46 0.99 3a4sA1 LYS 76 HG3 -0.08 -0.07 -0.38 -0.04 1.46 0.90 3a4sA1 LYS 76 HD2 -0.05 -0.01 -0.10 -0.04 1.69 1.49 3a4sA1 LYS 76 HD3 -0.02 0.16 -0.09 -0.04 1.68 1.69 3a4sA1 LYS 76 HE2 -0.04 -0.08 -0.10 -0.04 2.99 2.72 3a4sA1 LYS 76 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.76 3a4sA1 PHE 77 H 0.08 0.59 0.20 -0.55 8.34 8.66 3a4sA1 PHE 77 HA -0.04 0.10 0.79 -0.75 4.62 4.71 3a4sA1 PHE 77 HB2 -0.01 -0.16 0.18 -0.04 3.15 3.12 3a4sA1 PHE 77 HB3 -0.03 0.31 -0.07 -0.04 3.06 3.23 3a4sA1 PHE 77 HD2 -0.05 0.11 -0.22 -0.04 7.28 7.08 3a4sA1 PHE 77 HE2 -0.12 0.02 -0.20 -0.04 7.38 7.04 3a4sA1 PHE 77 HZ -0.20 -0.00 -0.18 -0.04 7.32 6.89 3a4sA1 GLU 78 H 0.08 0.58 0.28 -0.55 8.60 9.00 3a4sA1 GLU 78 HA 0.06 0.01 0.74 -0.75 4.29 4.35 3a4sA1 GLU 78 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 3a4sA1 GLU 78 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.93 3a4sA1 GLU 78 HG2 0.02 0.12 -0.30 -0.04 2.34 2.14 3a4sA1 GLU 78 HG3 -0.01 -0.01 -0.35 -0.04 2.34 1.93 3a4sA1 PRO 79 HA 0.07 0.03 0.34 -0.51 4.44 4.38 3a4sA1 PRO 79 HB2 0.21 0.16 -0.05 -0.04 2.28 2.56 3a4sA1 PRO 79 HB3 0.13 -0.05 0.10 -0.04 2.02 2.17 3a4sA1 PRO 79 HG2 0.38 0.03 0.07 -0.04 2.03 2.47 3a4sA1 PRO 79 HG3 0.15 -0.03 0.06 -0.04 2.03 2.17 3a4sA1 PRO 79 HD2 -0.26 0.07 0.16 -0.04 3.68 3.62 3a4sA1 PRO 79 HD3 0.04 0.13 0.49 -0.04 3.65 4.27 3a4sA1 PRO 80 HA 0.16 0.06 0.45 -0.51 4.44 4.59 3a4sA1 PRO 80 HB2 0.12 -0.06 -0.09 -0.04 2.28 2.21 3a4sA1 PRO 80 HB3 0.12 -0.01 -0.09 -0.04 2.02 2.00 3a4sA1 PRO 80 HG2 0.09 0.02 0.06 -0.04 2.03 2.16 3a4sA1 PRO 80 HG3 0.09 0.12 -0.15 -0.04 2.03 2.05 3a4sA1 PRO 80 HD2 0.11 0.03 0.16 -0.04 3.68 3.94 3a4sA1 PRO 80 HD3 0.08 0.07 0.19 -0.04 3.65 3.95 3a4sA1 LEU 81 H 0.10 0.11 0.12 -0.55 8.37 8.15 3a4sA1 LEU 81 HA 0.15 0.22 0.85 -0.75 4.35 4.82 3a4sA1 LEU 81 HB2 -0.33 -0.06 -0.04 -0.04 1.64 1.17 3a4sA1 LEU 81 HB3 -0.03 0.05 -0.17 -0.04 1.64 1.44 3a4sA1 LEU 81 HG -0.43 0.07 -0.21 -0.04 1.64 1.03 3a4sA1 LEU 81 HD13 -1.23 -0.01 -0.13 -0.04 0.93 -0.48 3a4sA1 LEU 81 HD23 0.06 0.04 -0.12 -0.04 0.89 0.84 3a4sA1 PHE 82 H 0.31 0.21 0.07 -0.55 8.34 8.37 3a4sA1 PHE 82 HA 0.09 -0.01 0.62 -0.75 4.62 4.57 3a4sA1 PHE 82 HB2 0.04 0.02 0.08 -0.04 3.15 3.25 3a4sA1 PHE 82 HB3 -0.01 0.07 0.17 -0.04 3.06 3.25 3a4sA1 PHE 82 HD2 -0.09 0.03 -0.07 -0.04 7.28 7.11 3a4sA1 PHE 82 HE2 -0.16 -0.02 -0.11 -0.04 7.38 7.05 3a4sA1 PHE 82 HZ 0.10 -0.02 -0.12 -0.04 7.32 7.24 3a4sA1 HIS 83 H -0.09 0.28 0.15 -0.55 8.41 8.20 3a4sA1 HIS 83 HA -0.05 0.16 0.49 -0.75 4.63 4.46 3a4sA1 HIS 83 HB2 0.12 0.18 -0.45 -0.04 3.26 3.07 3a4sA1 HIS 83 HB3 -0.04 -0.04 -0.19 -0.04 3.20 2.88 3a4sA1 HIS 83 HD2 0.04 0.10 0.07 -0.04 6.97 7.14 3a4sA1 HIS 83 HE1 -0.11 -0.08 -0.06 -0.04 7.75 7.45 3a4sA1 PRO 84 HA -0.08 -0.01 0.39 -0.51 4.44 4.23 3a4sA1 PRO 84 HB2 -0.20 0.05 -0.09 -0.04 2.28 1.99 3a4sA1 PRO 84 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.00 3a4sA1 PRO 84 HG2 -0.67 0.12 -0.05 -0.04 2.03 1.38 3a4sA1 PRO 84 HG3 -0.23 0.05 -0.35 -0.04 2.03 1.46 3a4sA1 PRO 84 HD2 -1.20 0.23 0.13 -0.04 3.68 2.79 3a4sA1 PRO 84 HD3 -0.30 0.17 0.09 -0.04 3.65 3.57 3a4sA1 ASN 85 H 0.52 0.19 -0.35 -0.55 8.53 8.34 3a4sA1 ASN 85 HA -0.08 0.15 1.00 -0.75 4.76 5.07 3a4sA1 ASN 85 HB2 0.07 0.04 0.10 -0.04 2.88 3.04 3a4sA1 ASN 85 HB3 -0.03 0.18 0.30 -0.04 2.79 3.20 3a4sA1 ASN 85 HD21 -0.05 0.19 -0.26 -0.04 7.03 6.88 3a4sA1 ASN 85 HD22 -0.08 0.19 -0.04 -0.04 7.74 7.77 3a4sA1 VAL 86 H 0.02 0.38 -0.32 -0.55 8.24 7.78 3a4sA1 VAL 86 HA 0.00 0.28 0.97 -0.75 4.13 4.63 3a4sA1 VAL 86 HB 0.08 0.08 0.08 -0.04 2.12 2.31 3a4sA1 VAL 86 HG13 0.19 0.06 -0.21 -0.04 0.97 0.96 3a4sA1 VAL 86 HG23 -0.01 -0.05 -0.28 -0.04 0.95 0.57 3a4sA1 TYR 87 H 0.02 0.41 0.10 -0.55 8.29 8.26 3a4sA1 TYR 87 HA 0.02 0.13 0.31 -0.75 4.56 4.26 3a4sA1 TYR 87 HB2 0.01 -0.05 0.15 -0.04 3.06 3.12 3a4sA1 TYR 87 HB3 0.01 -0.13 0.10 -0.04 2.98 2.92 3a4sA1 TYR 87 HD2 -0.01 0.04 0.02 -0.04 7.15 7.16 3a4sA1 TYR 87 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 3a4sA1 PRO 88 HA 0.11 0.14 0.49 -0.51 4.44 4.67 3a4sA1 PRO 88 HB2 0.08 0.02 0.02 -0.04 2.28 2.36 3a4sA1 PRO 88 HB3 0.08 0.03 0.14 -0.04 2.02 2.23 3a4sA1 PRO 88 HG2 0.10 0.04 0.13 -0.04 2.03 2.26 3a4sA1 PRO 88 HG3 0.09 -0.04 0.16 -0.04 2.03 2.21 3a4sA1 PRO 88 HD2 0.25 0.09 0.24 -0.04 3.68 4.22 3a4sA1 PRO 88 HD3 0.15 0.22 0.17 -0.04 3.65 4.14 3a4sA1 SER 89 H 0.13 -0.01 -0.47 -0.55 8.46 7.56 3a4sA1 SER 89 HA 0.05 0.17 0.55 -0.75 4.49 4.51 3a4sA1 SER 89 HB2 -0.00 0.05 0.09 -0.04 3.95 4.05 3a4sA1 SER 89 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 3a4sA1 GLY 90 H 0.14 0.58 -0.33 -0.55 8.43 8.27 3a4sA1 GLY 90 HA2 0.16 -0.01 0.34 -0.51 4.01 3.99 3a4sA1 GLY 90 HA3 0.10 0.34 0.79 -0.51 4.01 4.74 3a4sA1 THR 91 H 0.11 -0.05 -0.23 -0.55 8.28 7.55 3a4sA1 THR 91 HA 0.00 0.23 0.48 -0.75 4.39 4.35 3a4sA1 THR 91 HB 0.31 -0.15 0.08 -0.04 4.32 4.52 3a4sA1 THR 91 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 3a4sA1 VAL 92 H -0.06 0.79 0.47 -0.55 8.24 8.89 3a4sA1 VAL 92 HA 0.02 0.11 0.74 -0.75 4.13 4.24 3a4sA1 VAL 92 HB -0.14 -0.07 0.16 -0.04 2.12 2.03 3a4sA1 VAL 92 HG13 -0.07 -0.03 -0.23 -0.04 0.97 0.60 3a4sA1 VAL 92 HG23 -0.25 0.03 -0.12 -0.04 0.95 0.58 3a4sA1 CYS 93 H -0.05 0.76 0.34 -0.55 8.50 9.00 3a4sA1 CYS 93 HA -0.02 0.10 0.86 -0.75 4.58 4.77 3a4sA1 CYS 93 HB2 -0.13 0.10 0.23 -0.04 2.97 3.13 3a4sA1 CYS 93 HB3 -0.09 -0.02 0.01 -0.04 2.97 2.83 3a4sA1 LEU 94 H -0.02 0.34 0.05 -0.55 8.37 8.19 3a4sA1 LEU 94 HA -0.02 0.19 0.87 -0.75 4.35 4.65 3a4sA1 LEU 94 HB2 -0.04 0.08 -0.25 -0.04 1.64 1.40 3a4sA1 LEU 94 HB3 -0.01 -0.08 -0.03 -0.04 1.64 1.48 3a4sA1 LEU 94 HG 0.01 -0.21 -0.06 -0.04 1.64 1.35 3a4sA1 LEU 94 HD13 -0.02 0.03 0.02 -0.04 0.93 0.93 3a4sA1 LEU 94 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.64 3a4sA1 SER 95 H 0.01 0.24 0.10 -0.55 8.46 8.27 3a4sA1 SER 95 HA 0.02 0.09 0.36 -0.75 4.49 4.21 3a4sA1 SER 95 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 3a4sA1 SER 95 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 3a4sA1 ILE 96 H 0.05 0.09 -0.31 -0.55 8.25 7.53 3a4sA1 ILE 96 HA 0.13 0.10 0.10 -0.75 4.18 3.76 3a4sA1 ILE 96 HB 0.15 0.03 -0.01 -0.04 1.89 2.03 3a4sA1 ILE 96 HG12 0.05 -0.11 -0.08 -0.04 1.49 1.30 3a4sA1 ILE 96 HG13 0.09 0.08 -0.30 -0.04 1.21 1.04 3a4sA1 ILE 96 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 3a4sA1 ILE 96 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 3a4sA1 LEU 97 H 0.06 0.45 -0.49 -0.55 8.37 7.83 3a4sA1 LEU 97 HA 0.02 0.18 0.76 -0.75 4.35 4.55 3a4sA1 LEU 97 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.66 3a4sA1 LEU 97 HB3 -0.09 0.02 0.24 -0.04 1.64 1.77 3a4sA1 LEU 97 HG -0.16 0.21 0.05 -0.04 1.64 1.71 3a4sA1 LEU 97 HD13 0.05 -0.00 -0.23 -0.04 0.93 0.71 3a4sA1 LEU 97 HD23 -0.11 -0.03 -0.02 -0.04 0.89 0.69 3a4sA1 GLU 98 H 0.12 0.27 -0.47 -0.55 8.60 7.98 3a4sA1 GLU 98 HA -0.04 0.17 0.95 -0.75 4.29 4.62 3a4sA1 GLU 98 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 3a4sA1 GLU 98 HB3 0.02 -0.05 -0.07 -0.04 1.99 1.85 3a4sA1 GLU 98 HG2 -0.00 0.08 -0.15 -0.04 2.34 2.22 3a4sA1 GLU 98 HG3 0.01 0.11 -0.31 -0.04 2.34 2.12 3a4sA1 GLU 99 H -0.06 0.19 0.08 -0.55 8.60 8.26 3a4sA1 GLU 99 HA 0.22 0.16 0.37 -0.75 4.29 4.29 3a4sA1 GLU 99 HB2 -0.01 -0.08 0.17 -0.04 2.09 2.12 3a4sA1 GLU 99 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 3a4sA1 GLU 99 HG2 -0.01 0.20 0.14 -0.04 2.34 2.63 3a4sA1 GLU 99 HG3 -0.13 -0.03 0.10 -0.04 2.34 2.23 3a4sA1 ASP 100 H 0.04 0.05 -0.13 -0.55 8.40 7.81 3a4sA1 ASP 100 HA 0.05 0.16 0.38 -0.75 4.63 4.47 3a4sA1 ASP 100 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 3a4sA1 ASP 100 HB3 0.02 0.02 0.20 -0.04 2.70 2.91 3a4sA1 LYS 101 H 0.10 0.49 -0.91 -0.55 8.42 7.54 3a4sA1 LYS 101 HA 0.04 0.11 0.67 -0.75 4.32 4.38 3a4sA1 LYS 101 HB2 0.04 -0.07 -0.29 -0.04 1.87 1.51 3a4sA1 LYS 101 HB3 0.06 -0.05 0.25 -0.04 1.79 2.01 3a4sA1 LYS 101 HG2 0.03 -0.05 0.06 -0.04 1.46 1.46 3a4sA1 LYS 101 HG3 0.02 0.05 0.09 -0.04 1.46 1.58 3a4sA1 LYS 101 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 3a4sA1 LYS 101 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 3a4sA1 LYS 101 HE2 0.01 0.04 0.00 -0.04 2.99 3.01 3a4sA1 LYS 101 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 3a4sA1 ASP 102 H 0.08 0.29 0.20 -0.55 8.40 8.42 3a4sA1 ASP 102 HA 0.03 0.18 0.56 -0.75 4.63 4.64 3a4sA1 ASP 102 HB2 0.06 -0.05 -0.52 -0.04 2.71 2.16 3a4sA1 ASP 102 HB3 0.03 -0.04 -0.00 -0.04 2.70 2.64 3a4sA1 TRP 103 H 0.25 0.29 -0.13 -0.55 7.97 7.83 3a4sA1 TRP 103 HA -0.01 0.11 0.53 -0.75 4.62 4.49 3a4sA1 TRP 103 HB2 -0.00 -0.06 -0.28 -0.04 3.23 2.85 3a4sA1 TRP 103 HB3 -0.00 0.08 -0.27 -0.04 3.23 2.99 3a4sA1 TRP 103 HD1 -0.01 0.00 -0.15 -0.04 7.22 7.03 3a4sA1 TRP 103 HE1 -0.02 0.27 -0.54 -0.04 10.20 9.87 3a4sA1 TRP 103 HE3 0.01 0.35 0.13 -0.04 7.59 8.04 3a4sA1 TRP 103 HZ2 -0.04 0.11 -0.16 -0.04 7.44 7.31 3a4sA1 TRP 103 HZ3 0.05 -0.08 -0.05 -0.04 7.13 7.01 3a4sA1 TRP 103 HH2 0.27 0.00 -0.04 -0.04 7.19 7.38 3a4sA1 ARG 104 H -1.12 0.19 0.21 -0.55 8.46 7.19 3a4sA1 ARG 104 HA -0.63 0.26 0.72 -0.75 4.34 3.93 3a4sA1 ARG 104 HB2 -0.41 -0.07 0.11 -0.04 1.90 1.49 3a4sA1 ARG 104 HB3 -0.37 -0.17 0.05 -0.04 1.80 1.28 3a4sA1 ARG 104 HG2 -0.19 0.17 -0.30 -0.04 1.67 1.31 3a4sA1 ARG 104 HG3 -0.17 -0.09 -0.01 -0.04 1.67 1.35 3a4sA1 ARG 104 HD2 -0.20 -0.11 0.12 -0.04 3.22 2.99 3a4sA1 ARG 104 HD3 -0.19 0.39 0.24 -0.04 3.22 3.62 3a4sA1 PRO 105 HA -0.23 0.28 0.37 -0.51 4.44 4.36 3a4sA1 PRO 105 HB2 -0.17 -0.05 -0.01 -0.04 2.28 2.01 3a4sA1 PRO 105 HB3 -0.11 -0.01 -0.04 -0.04 2.02 1.82 3a4sA1 PRO 105 HG2 -0.10 -0.02 0.05 -0.04 2.03 1.92 3a4sA1 PRO 105 HG3 -0.01 0.12 -0.00 -0.04 2.03 2.10 3a4sA1 PRO 105 HD2 -0.28 0.04 0.21 -0.04 3.68 3.61 3a4sA1 PRO 105 HD3 -0.33 0.26 0.10 -0.04 3.65 3.64 3a4sA1 ALA 106 H -0.33 0.03 -0.35 -0.55 8.40 7.21 3a4sA1 ALA 106 HA -0.14 0.07 0.30 -0.75 4.34 3.82 3a4sA1 ALA 106 HB3 -0.14 -0.01 0.01 -0.04 1.41 1.22 3a4sA1 ILE 107 H -0.48 0.28 -0.27 -0.55 8.25 7.23 3a4sA1 ILE 107 HA -0.11 -0.13 0.33 -0.75 4.18 3.51 3a4sA1 ILE 107 HB -0.50 0.16 0.11 -0.04 1.89 1.62 3a4sA1 ILE 107 HG12 -0.16 -0.06 0.06 -0.04 1.49 1.28 3a4sA1 ILE 107 HG13 -0.47 -0.02 0.16 -0.04 1.21 0.83 3a4sA1 ILE 107 HG23 0.10 -0.00 -0.17 -0.04 0.93 0.81 3a4sA1 ILE 107 HD13 -0.12 0.01 0.11 -0.04 0.88 0.84 3a4sA1 THR 108 H 0.01 -0.03 0.21 -0.55 8.28 7.92 3a4sA1 THR 108 HA 0.07 0.25 0.58 -0.75 4.39 4.53 3a4sA1 THR 108 HB 0.07 -0.26 0.13 -0.04 4.32 4.21 3a4sA1 THR 108 HG23 0.11 -0.05 0.16 -0.04 1.22 1.40 3a4sA1 ILE 109 H 0.03 0.22 0.18 -0.55 8.25 8.13 3a4sA1 ILE 109 HA -0.04 0.13 0.48 -0.75 4.18 3.99 3a4sA1 ILE 109 HB -0.16 0.02 0.10 -0.04 1.89 1.81 3a4sA1 ILE 109 HG12 -0.25 0.04 0.00 -0.04 1.49 1.24 3a4sA1 ILE 109 HG13 -0.20 -0.02 0.09 -0.04 1.21 1.04 3a4sA1 ILE 109 HG23 -0.51 0.02 -0.11 -0.04 0.93 0.29 3a4sA1 ILE 109 HD13 -1.20 0.02 -0.07 -0.04 0.88 -0.41 3a4sA1 LYS 110 H 0.21 0.12 -0.08 -0.55 8.42 8.11 3a4sA1 LYS 110 HA 0.44 0.13 0.41 -0.75 4.32 4.55 3a4sA1 LYS 110 HB2 0.34 0.12 0.14 -0.04 1.87 2.42 3a4sA1 LYS 110 HB3 0.13 -0.10 0.07 -0.04 1.79 1.85 3a4sA1 LYS 110 HG2 0.04 -0.06 -0.14 -0.04 1.46 1.26 3a4sA1 LYS 110 HG3 0.13 0.05 0.07 -0.04 1.46 1.67 3a4sA1 LYS 110 HD2 0.02 0.28 -0.02 -0.04 1.69 1.93 3a4sA1 LYS 110 HD3 0.03 -0.07 -0.05 -0.04 1.68 1.56 3a4sA1 LYS 110 HE2 -0.06 -0.05 -0.08 -0.04 2.99 2.76 3a4sA1 LYS 110 HE3 -0.11 -0.02 -0.12 -0.04 2.99 2.70 3a4sA1 GLN 111 H 0.08 0.05 -0.22 -0.55 8.47 7.84 3a4sA1 GLN 111 HA 0.03 0.04 0.33 -0.75 4.36 4.01 3a4sA1 GLN 111 HB2 0.04 0.11 0.06 -0.04 2.15 2.32 3a4sA1 GLN 111 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 3a4sA1 GLN 111 HG2 0.02 0.04 0.03 -0.04 2.40 2.44 3a4sA1 GLN 111 HG3 0.03 -0.07 0.10 -0.04 2.39 2.40 3a4sA1 GLN 111 HE21 -0.04 0.05 -0.03 -0.04 6.97 6.91 3a4sA1 GLN 111 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 3a4sA1 ILE 112 H 0.06 0.41 -0.43 -0.55 8.25 7.74 3a4sA1 ILE 112 HA 0.05 -0.00 0.41 -0.75 4.18 3.88 3a4sA1 ILE 112 HB -0.01 0.14 0.14 -0.04 1.89 2.13 3a4sA1 ILE 112 HG12 0.15 -0.05 -0.09 -0.04 1.49 1.46 3a4sA1 ILE 112 HG13 0.14 0.19 -0.06 -0.04 1.21 1.44 3a4sA1 ILE 112 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.58 3a4sA1 ILE 112 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.85 3a4sA1 LEU 113 H 0.05 0.65 -0.01 -0.55 8.37 8.52 3a4sA1 LEU 113 HA 0.09 0.02 0.33 -0.75 4.35 4.03 3a4sA1 LEU 113 HB2 0.15 0.10 0.13 -0.04 1.64 1.99 3a4sA1 LEU 113 HB3 0.44 0.01 -0.04 -0.04 1.64 2.00 3a4sA1 LEU 113 HG 0.19 0.02 -0.06 -0.04 1.64 1.75 3a4sA1 LEU 113 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.70 3a4sA1 LEU 113 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.64 3a4sA1 LEU 114 H 0.07 0.55 -0.22 -0.55 8.37 8.23 3a4sA1 LEU 114 HA 0.16 0.09 0.62 -0.75 4.35 4.46 3a4sA1 LEU 114 HB2 0.02 0.03 0.07 -0.04 1.64 1.73 3a4sA1 LEU 114 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.54 3a4sA1 LEU 114 HG -0.14 0.08 -0.02 -0.04 1.64 1.52 3a4sA1 LEU 114 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.73 3a4sA1 LEU 114 HD23 -0.15 0.00 -0.02 -0.04 0.89 0.68 3a4sA1 GLY 115 H 0.04 0.70 -0.05 -0.55 8.43 8.57 3a4sA1 GLY 115 HA2 0.02 -0.02 0.44 -0.51 4.01 3.94 3a4sA1 GLY 115 HA3 0.02 0.06 0.33 -0.51 4.01 3.92 3a4sA1 ILE 116 H 0.03 0.62 -0.25 -0.55 8.25 8.10 3a4sA1 ILE 116 HA -0.04 -0.01 0.37 -0.75 4.18 3.75 3a4sA1 ILE 116 HB 0.02 0.13 0.00 -0.04 1.89 2.01 3a4sA1 ILE 116 HG12 -0.07 -0.08 -0.09 -0.04 1.49 1.20 3a4sA1 ILE 116 HG13 -0.03 0.20 -0.01 -0.04 1.21 1.32 3a4sA1 ILE 116 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 3a4sA1 ILE 116 HD13 -0.18 -0.02 -0.17 -0.04 0.88 0.48 3a4sA1 GLN 117 H 0.09 0.31 -0.38 -0.55 8.47 7.94 3a4sA1 GLN 117 HA -0.06 0.05 0.36 -0.75 4.36 3.94 3a4sA1 GLN 117 HB2 0.29 0.16 0.17 -0.04 2.15 2.73 3a4sA1 GLN 117 HB3 0.18 0.03 0.15 -0.04 2.02 2.34 3a4sA1 GLN 117 HG2 0.06 -0.14 -0.03 -0.04 2.40 2.25 3a4sA1 GLN 117 HG3 0.08 0.19 0.03 -0.04 2.39 2.65 3a4sA1 GLN 117 HE21 0.36 -0.09 -0.10 -0.04 6.97 7.10 3a4sA1 GLN 117 HE22 0.10 0.47 -0.14 -0.04 7.69 8.08 3a4sA1 GLU 118 H 0.01 0.55 -0.18 -0.55 8.60 8.43 3a4sA1 GLU 118 HA -0.01 0.02 0.50 -0.75 4.29 4.04 3a4sA1 GLU 118 HB2 0.00 0.12 0.11 -0.04 2.09 2.29 3a4sA1 GLU 118 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 3a4sA1 GLU 118 HG2 0.04 0.17 0.02 -0.04 2.34 2.53 3a4sA1 GLU 118 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 3a4sA1 LEU 119 H -0.06 0.41 -0.26 -0.55 8.37 7.91 3a4sA1 LEU 119 HA -0.03 0.14 0.28 -0.75 4.35 3.98 3a4sA1 LEU 119 HB2 -0.06 0.00 0.09 -0.04 1.64 1.64 3a4sA1 LEU 119 HB3 -0.15 0.19 0.08 -0.04 1.64 1.72 3a4sA1 LEU 119 HG -0.17 -0.04 -0.22 -0.04 1.64 1.17 3a4sA1 LEU 119 HD13 0.01 0.00 0.05 -0.04 0.93 0.96 3a4sA1 LEU 119 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 3a4sA1 LEU 120 H -0.31 0.39 -0.45 -0.55 8.37 7.45 3a4sA1 LEU 120 HA -0.82 -0.04 0.24 -0.75 4.35 2.97 3a4sA1 LEU 120 HB2 -0.77 0.16 0.11 -0.04 1.64 1.09 3a4sA1 LEU 120 HB3 -2.33 -0.07 -0.04 -0.04 1.64 -0.83 3a4sA1 LEU 120 HG -0.41 0.26 0.03 -0.04 1.64 1.47 3a4sA1 LEU 120 HD13 -0.49 -0.01 -0.06 -0.04 0.93 0.33 3a4sA1 LEU 120 HD23 -0.91 -0.03 -0.10 -0.04 0.89 -0.20 3a4sA1 ASN 121 H -0.25 0.30 -0.25 -0.55 8.53 7.79 3a4sA1 ASN 121 HA 0.35 0.10 0.64 -0.75 4.76 5.10 3a4sA1 ASN 121 HB2 0.02 -0.08 0.03 -0.04 2.88 2.81 3a4sA1 ASN 121 HB3 0.05 0.07 0.04 -0.04 2.79 2.90 3a4sA1 ASN 121 HD21 0.18 -0.02 0.06 -0.04 7.03 7.21 3a4sA1 ASN 121 HD22 0.13 0.02 -0.01 -0.04 7.74 7.84 3a4sA1 GLU 122 H 0.01 0.32 -0.41 -0.55 8.60 7.97 3a4sA1 GLU 122 HA 0.08 0.13 0.86 -0.75 4.29 4.60 3a4sA1 GLU 122 HB2 0.03 0.08 0.09 -0.04 2.09 2.24 3a4sA1 GLU 122 HB3 0.04 -0.07 0.07 -0.04 1.99 2.00 3a4sA1 GLU 122 HG2 0.08 0.00 -0.03 -0.04 2.34 2.36 3a4sA1 GLU 122 HG3 0.07 -0.06 -0.55 -0.04 2.34 1.76 3a4sA1 PRO 123 HA 0.04 0.08 0.38 -0.51 4.44 4.42 3a4sA1 PRO 123 HB2 -0.54 -0.05 -0.12 -0.04 2.28 1.53 3a4sA1 PRO 123 HB3 -0.44 -0.09 0.00 -0.04 2.02 1.45 3a4sA1 PRO 123 HG2 -1.01 -0.01 -0.01 -0.04 2.03 0.96 3a4sA1 PRO 123 HG3 -0.41 0.15 -0.01 -0.04 2.03 1.72 3a4sA1 PRO 123 HD2 -0.05 0.05 0.07 -0.04 3.68 3.71 3a4sA1 PRO 123 HD3 0.05 0.23 -0.53 -0.04 3.65 3.36 3a4sA1 ASN 124 H -0.01 0.17 0.05 -0.55 8.53 8.19 3a4sA1 ASN 124 HA 0.01 0.16 0.81 -0.75 4.76 4.98 3a4sA1 ASN 124 HB2 -0.00 0.08 0.10 -0.04 2.88 3.02 3a4sA1 ASN 124 HB3 -0.01 0.07 0.21 -0.04 2.79 3.02 3a4sA1 ASN 124 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 3a4sA1 ASN 124 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 3a4sA1 ILE 125 H 0.04 0.33 -0.08 -0.55 8.25 8.00 3a4sA1 ILE 125 HA 0.17 0.04 0.18 -0.75 4.18 3.82 3a4sA1 ILE 125 HB 0.11 -0.01 0.06 -0.04 1.89 2.01 3a4sA1 ILE 125 HG12 0.27 -0.00 -0.02 -0.04 1.49 1.70 3a4sA1 ILE 125 HG13 0.24 0.03 -0.05 -0.04 1.21 1.38 3a4sA1 ILE 125 HG23 0.18 0.01 -0.21 -0.04 0.93 0.87 3a4sA1 ILE 125 HD13 0.11 0.01 -0.03 -0.04 0.88 0.93 3a4sA1 GLN 126 H 0.03 -0.01 -0.52 -0.55 8.47 7.42 3a4sA1 GLN 126 HA 0.02 0.03 0.27 -0.75 4.36 3.92 3a4sA1 GLN 126 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 3a4sA1 GLN 126 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.98 3a4sA1 GLN 126 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 3a4sA1 GLN 126 HG3 -0.00 0.03 -0.04 -0.04 2.39 2.33 3a4sA1 GLN 126 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3a4sA1 GLN 126 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 3a4sA1 ASP 127 H -0.04 0.26 -0.26 -0.55 8.40 7.81 3a4sA1 ASP 127 HA -0.11 0.23 0.94 -0.75 4.63 4.93 3a4sA1 ASP 127 HB2 -0.06 -0.04 0.13 -0.04 2.71 2.70 3a4sA1 ASP 127 HB3 -0.07 0.02 0.00 -0.04 2.70 2.62 3a4sA1 PRO 128 HA -0.17 0.14 0.55 -0.51 4.44 4.44 3a4sA1 PRO 128 HB2 -0.44 -0.04 -0.13 -0.04 2.28 1.63 3a4sA1 PRO 128 HB3 -0.39 -0.04 0.07 -0.04 2.02 1.61 3a4sA1 PRO 128 HG2 -1.24 -0.03 0.01 -0.04 2.03 0.72 3a4sA1 PRO 128 HG3 -0.88 0.16 -0.02 -0.04 2.03 1.24 3a4sA1 PRO 128 HD2 -0.29 0.03 0.15 -0.04 3.68 3.53 3a4sA1 PRO 128 HD3 -0.24 0.37 -0.18 -0.04 3.65 3.56 3a4sA1 ALA 129 H -0.18 0.60 0.41 -0.55 8.40 8.68 3a4sA1 ALA 129 HA -0.29 0.19 0.85 -0.75 4.34 4.33 3a4sA1 ALA 129 HB3 -0.77 -0.03 -0.16 -0.04 1.41 0.41 3a4sA1 GLN 130 H -0.10 0.30 0.17 -0.55 8.47 8.29 3a4sA1 GLN 130 HA 0.01 0.13 0.84 -0.75 4.36 4.58 3a4sA1 GLN 130 HB2 -0.01 0.46 0.06 -0.04 2.15 2.62 3a4sA1 GLN 130 HB3 -0.05 -0.10 0.08 -0.04 2.02 1.91 3a4sA1 GLN 130 HG2 -0.00 -0.43 -0.12 -0.04 2.40 1.80 3a4sA1 GLN 130 HG3 0.05 0.02 0.08 -0.04 2.39 2.49 3a4sA1 GLN 130 HE21 0.05 0.33 0.31 -0.04 6.97 7.62 3a4sA1 GLN 130 HE22 0.02 0.44 0.18 -0.04 7.69 8.29 3a4sA1 ALA 131 H 0.04 0.19 0.16 -0.55 8.40 8.24 3a4sA1 ALA 131 HA 0.08 0.16 0.34 -0.75 4.34 4.17 3a4sA1 ALA 131 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 3a4sA1 GLU 132 H 0.08 0.11 0.01 -0.55 8.60 8.26 3a4sA1 GLU 132 HA 0.12 0.09 0.45 -0.75 4.29 4.20 3a4sA1 GLU 132 HB2 0.16 -0.03 0.12 -0.04 2.09 2.30 3a4sA1 GLU 132 HB3 0.31 0.07 -0.05 -0.04 1.99 2.28 3a4sA1 GLU 132 HG2 0.10 -0.03 0.05 -0.04 2.34 2.42 3a4sA1 GLU 132 HG3 0.14 0.06 0.03 -0.04 2.34 2.53 3a4sA1 ALA 133 H -0.06 0.10 -0.21 -0.55 8.40 7.68 3a4sA1 ALA 133 HA -0.31 0.07 0.18 -0.75 4.34 3.53 3a4sA1 ALA 133 HB3 -0.54 0.04 -0.21 -0.04 1.41 0.65 3a4sA1 TYR 134 H 0.09 0.33 -0.36 -0.55 8.29 7.80 3a4sA1 TYR 134 HA -0.06 0.01 0.39 -0.75 4.56 4.15 3a4sA1 TYR 134 HB2 -0.06 0.05 0.14 -0.04 3.06 3.15 3a4sA1 TYR 134 HB3 -0.02 0.08 0.13 -0.04 2.98 3.13 3a4sA1 TYR 134 HD2 -0.02 -0.04 -0.04 -0.04 7.15 7.00 3a4sA1 TYR 134 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80 3a4sA1 THR 135 H 0.12 0.52 -0.12 -0.55 8.28 8.24 3a4sA1 THR 135 HA -0.12 0.02 0.36 -0.75 4.39 3.90 3a4sA1 THR 135 HB 0.08 0.03 0.23 -0.04 4.32 4.62 3a4sA1 THR 135 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 3a4sA1 ILE 136 H 0.12 0.52 -0.00 -0.55 8.25 8.33 3a4sA1 ILE 136 HA 0.07 -0.07 0.32 -0.75 4.18 3.74 3a4sA1 ILE 136 HB 0.42 0.10 -0.01 -0.04 1.89 2.36 3a4sA1 ILE 136 HG12 0.13 -0.05 0.01 -0.04 1.49 1.54 3a4sA1 ILE 136 HG13 0.20 0.20 0.06 -0.04 1.21 1.63 3a4sA1 ILE 136 HG23 0.20 -0.00 -0.07 -0.04 0.93 1.02 3a4sA1 ILE 136 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.02 3a4sA1 TYR 137 H 0.06 0.48 -0.48 -0.55 8.29 7.81 3a4sA1 TYR 137 HA -0.52 -0.03 0.40 -0.75 4.56 3.65 3a4sA1 TYR 137 HB2 -0.64 0.05 0.08 -0.04 3.06 2.50 3a4sA1 TYR 137 HB3 -0.34 0.14 0.14 -0.04 2.98 2.88 3a4sA1 TYR 137 HD2 -1.15 -0.00 -0.07 -0.04 7.15 5.89 3a4sA1 TYR 137 HE2 -0.14 -0.00 -0.02 -0.04 6.85 6.65 3a4sA1 CYS 138 H -0.20 0.55 -0.06 -0.55 8.50 8.24 3a4sA1 CYS 138 HA -0.29 0.05 0.44 -0.75 4.58 4.02 3a4sA1 CYS 138 HB2 -0.30 0.07 0.14 -0.04 2.97 2.84 3a4sA1 CYS 138 HB3 -0.22 -0.08 0.09 -0.04 2.97 2.72 3a4sA1 GLN 139 H -0.12 0.18 -0.38 -0.55 8.47 7.60 3a4sA1 GLN 139 HA -0.09 0.20 0.97 -0.75 4.36 4.69 3a4sA1 GLN 139 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.07 3a4sA1 GLN 139 HB3 -0.04 -0.05 -0.01 -0.04 2.02 1.88 3a4sA1 GLN 139 HG2 -0.06 0.02 -0.14 -0.04 2.40 2.18 3a4sA1 GLN 139 HG3 -0.10 0.06 -0.18 -0.04 2.39 2.14 3a4sA1 GLN 139 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.84 3a4sA1 GLN 139 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.57 3a4sA1 ASN 140 H -0.03 0.38 0.09 -0.55 8.53 8.41 3a4sA1 ASN 140 HA -0.02 0.17 0.97 -0.75 4.76 5.13 3a4sA1 ASN 140 HB2 0.00 0.04 -0.01 -0.04 2.88 2.87 3a4sA1 ASN 140 HB3 0.04 0.01 0.25 -0.04 2.79 3.05 3a4sA1 ASN 140 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 3a4sA1 ASN 140 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 3a4sA1 ARG 141 H -0.07 0.29 -0.06 -0.55 8.46 8.06 3a4sA1 ARG 141 HA -0.01 0.15 0.39 -0.75 4.34 4.11 3a4sA1 ARG 141 HB2 -0.18 0.15 0.11 -0.04 1.90 1.95 3a4sA1 ARG 141 HB3 -0.05 -0.07 0.11 -0.04 1.80 1.75 3a4sA1 ARG 141 HG2 -0.07 0.03 0.02 -0.04 1.67 1.60 3a4sA1 ARG 141 HG3 0.05 -0.07 -0.09 -0.04 1.67 1.51 3a4sA1 ARG 141 HD2 -0.04 0.03 0.05 -0.04 3.22 3.21 3a4sA1 ARG 141 HD3 -0.14 -0.08 0.12 -0.04 3.22 3.08 3a4sA1 VAL 142 H 0.01 0.12 -0.11 -0.55 8.24 7.71 3a4sA1 VAL 142 HA 0.03 0.09 0.39 -0.75 4.13 3.90 3a4sA1 VAL 142 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 3a4sA1 VAL 142 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 3a4sA1 VAL 142 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 3a4sA1 GLU 143 H 0.03 0.12 -0.20 -0.55 8.60 8.01 3a4sA1 GLU 143 HA -0.00 0.05 0.46 -0.75 4.29 4.05 3a4sA1 GLU 143 HB2 0.02 -0.05 0.11 -0.04 2.09 2.12 3a4sA1 GLU 143 HB3 0.05 0.12 0.06 -0.04 1.99 2.17 3a4sA1 GLU 143 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.33 3a4sA1 GLU 143 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 3a4sA1 TYR 144 H 0.18 0.55 -0.15 -0.55 8.29 8.31 3a4sA1 TYR 144 HA 0.14 -0.02 0.37 -0.75 4.56 4.29 3a4sA1 TYR 144 HB2 0.11 0.06 -0.23 -0.04 3.06 2.96 3a4sA1 TYR 144 HB3 0.07 0.16 0.23 -0.04 2.98 3.39 3a4sA1 TYR 144 HD2 0.21 -0.03 -0.08 -0.04 7.15 7.21 3a4sA1 TYR 144 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 3a4sA1 GLU 145 H 0.18 0.73 0.02 -0.55 8.60 8.98 3a4sA1 GLU 145 HA -0.18 0.03 0.43 -0.75 4.29 3.82 3a4sA1 GLU 145 HB2 0.05 0.07 0.15 -0.04 2.09 2.32 3a4sA1 GLU 145 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 3a4sA1 GLU 145 HG2 0.27 -0.00 0.06 -0.04 2.34 2.63 3a4sA1 GLU 145 HG3 0.28 0.14 0.10 -0.04 2.34 2.83 3a4sA1 LYS 146 H -0.04 0.41 -0.32 -0.55 8.42 7.91 3a4sA1 LYS 146 HA -0.09 0.01 0.54 -0.75 4.32 4.03 3a4sA1 LYS 146 HB2 -0.04 0.03 0.15 -0.04 1.87 1.97 3a4sA1 LYS 146 HB3 -0.06 0.16 0.20 -0.04 1.79 2.05 3a4sA1 LYS 146 HG2 -0.09 -0.00 -0.11 -0.04 1.46 1.22 3a4sA1 LYS 146 HG3 -0.06 -0.03 0.08 -0.04 1.46 1.41 3a4sA1 LYS 146 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.60 3a4sA1 LYS 146 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.57 3a4sA1 LYS 146 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 3a4sA1 LYS 146 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 3a4sA1 ARG 147 H -0.19 0.52 -0.23 -0.55 8.46 8.01 3a4sA1 ARG 147 HA -0.26 0.04 0.63 -0.75 4.34 3.99 3a4sA1 ARG 147 HB2 -0.44 0.18 0.16 -0.04 1.90 1.76 3a4sA1 ARG 147 HB3 -0.80 -0.07 0.07 -0.04 1.80 0.96 3a4sA1 ARG 147 HG2 -0.25 -0.04 -0.00 -0.04 1.67 1.33 3a4sA1 ARG 147 HG3 -0.18 0.21 0.04 -0.04 1.67 1.70 3a4sA1 ARG 147 HD2 -0.18 -0.05 -0.03 -0.04 3.22 2.92 3a4sA1 ARG 147 HD3 -0.30 -0.03 -0.04 -0.04 3.22 2.81 3a4sA1 VAL 148 H -0.34 0.26 -0.20 -0.55 8.24 7.42 3a4sA1 VAL 148 HA -0.48 0.09 0.62 -0.75 4.13 3.61 3a4sA1 VAL 148 HB -0.48 0.05 0.18 -0.04 2.12 1.83 3a4sA1 VAL 148 HG13 -1.67 0.04 -0.20 -0.04 0.97 -0.90 3a4sA1 VAL 148 HG23 -0.65 0.07 -0.03 -0.04 0.95 0.31 3a4sA1 ARG 149 H -0.23 0.53 0.05 -0.55 8.46 8.26 3a4sA1 ARG 149 HA -0.15 0.32 0.62 -0.75 4.34 4.38 3a4sA1 ARG 149 HB2 -0.11 0.02 0.18 -0.04 1.90 1.95 3a4sA1 ARG 149 HB3 -0.07 -0.04 0.05 -0.04 1.80 1.69 3a4sA1 ARG 149 HG2 -0.08 0.08 0.16 -0.04 1.67 1.79 3a4sA1 ARG 149 HG3 -0.12 0.11 0.16 -0.04 1.67 1.78 3a4sA1 ARG 149 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 3a4sA1 ARG 149 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 3a4sA1 ALA 150 H -0.16 0.38 -0.17 -0.55 8.40 7.91 3a4sA1 ALA 150 HA -0.10 0.02 0.43 -0.75 4.34 3.93 3a4sA1 ALA 150 HB3 -0.14 0.02 0.11 -0.04 1.41 1.36 3a4sA1 GLN 151 H -0.17 0.26 -0.54 -0.55 8.47 7.47 3a4sA1 GLN 151 HA -0.14 0.02 0.51 -0.75 4.36 3.99 3a4sA1 GLN 151 HB2 -0.10 0.09 0.17 -0.04 2.15 2.27 3a4sA1 GLN 151 HB3 -0.08 0.17 0.14 -0.04 2.02 2.21 3a4sA1 GLN 151 HG2 0.53 0.03 -0.11 -0.04 2.40 2.80 3a4sA1 GLN 151 HG3 0.17 -0.03 0.06 -0.04 2.39 2.55 3a4sA1 GLN 151 HE21 0.24 0.10 0.09 -0.04 6.97 7.36 3a4sA1 GLN 151 HE22 -0.10 0.11 0.05 -0.04 7.69 7.70 3a4sA1 ALA 152 H -0.06 0.50 -0.09 -0.55 8.40 8.21 3a4sA1 ALA 152 HA 0.28 -0.02 0.35 -0.75 4.34 4.20 3a4sA1 ALA 152 HB3 0.08 0.04 0.09 -0.04 1.41 1.58 3a4sA1 LYS 153 H -0.06 0.40 -0.37 -0.55 8.42 7.84 3a4sA1 LYS 153 HA -0.04 0.08 0.48 -0.75 4.32 4.09 3a4sA1 LYS 153 HB2 -0.05 0.00 0.06 -0.04 1.87 1.85 3a4sA1 LYS 153 HB3 -0.08 0.10 0.09 -0.04 1.79 1.86 3a4sA1 LYS 153 HG2 -0.06 0.02 -0.13 -0.04 1.46 1.25 3a4sA1 LYS 153 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 3a4sA1 LYS 153 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 3a4sA1 LYS 153 HD3 -0.06 -0.00 -0.01 -0.04 1.68 1.57 3a4sA1 LYS 153 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 3a4sA1 LYS 153 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3a4sA1 LYS 154 H -0.17 0.34 -0.14 -0.55 8.42 7.90 3a4sA1 LYS 154 HA -0.21 -0.02 0.43 -0.75 4.32 3.77 3a4sA1 LYS 154 HB2 -0.29 -0.02 0.17 -0.04 1.87 1.69 3a4sA1 LYS 154 HB3 -0.62 0.12 0.17 -0.04 1.79 1.42 3a4sA1 LYS 154 HG2 -0.69 0.04 -0.04 -0.04 1.46 0.74 3a4sA1 LYS 154 HG3 -0.30 -0.08 0.08 -0.04 1.46 1.12 3a4sA1 LYS 154 HD2 -1.08 0.05 -0.03 -0.04 1.69 0.60 3a4sA1 LYS 154 HD3 -0.37 -0.05 -0.01 -0.04 1.68 1.22 3a4sA1 LYS 154 HE2 -0.25 0.05 0.01 -0.04 2.99 2.75 3a4sA1 LYS 154 HE3 -0.15 -0.04 -0.00 -0.04 2.99 2.75 3a4sA1 PHE 155 H -0.10 0.31 -0.59 -0.55 8.34 7.41 3a4sA1 PHE 155 HA -0.05 0.17 0.83 -0.75 4.62 4.81 3a4sA1 PHE 155 HB2 -0.21 0.01 -0.01 -0.04 3.15 2.90 3a4sA1 PHE 155 HB3 -0.19 0.06 0.09 -0.04 3.06 2.98 3a4sA1 PHE 155 HD2 0.13 0.04 -0.05 -0.04 7.28 7.35 3a4sA1 PHE 155 HE2 0.09 -0.07 -0.02 -0.04 7.38 7.34 3a4sA1 PHE 155 HZ 0.08 -0.02 -0.04 -0.04 7.32 7.29 3a4sA1 ALA 156 H -0.04 0.42 -0.37 -0.55 8.40 7.88 3a4sA1 ALA 156 HA -0.04 0.16 0.96 -0.75 4.34 4.66 3a4sA1 ALA 156 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.50 3a4sA1 PRO 157 HA 0.01 0.04 0.27 -0.51 4.44 4.25 3a4sA1 PRO 157 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 3a4sA1 PRO 157 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 3a4sA1 PRO 157 HG2 0.00 -0.02 0.07 -0.04 2.03 2.03 3a4sA1 PRO 157 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 3a4sA1 PRO 157 HD2 -0.01 0.10 0.24 -0.04 3.68 3.98 3a4sA1 PRO 157 HD3 -0.04 0.21 0.39 -0.04 3.65 4.17 3a4sA1 SER 158 H 0.01 0.09 0.07 -0.55 8.46 8.09 3a4sA1 SER 158 HA 0.01 -0.02 0.21 -0.75 4.49 3.94 3a4sA1 SER 158 HB2 0.01 -0.07 -0.20 -0.04 3.95 3.64 3a4sA1 SER 158 HB3 0.00 0.34 0.15 -0.04 3.93 4.38