============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 -21.382 6.047 -5.530 -99.200 -91.000 PHE 24 1.000 -23.376 0.587 -8.043 -99.200 -91.000 TRP 32 1.040 -24.311 -4.177 -12.339 -99.200 -91.000 TRP6 32 1.020 -22.719 -5.639 -11.356 -99.200 -91.000 PHE 35 1.000 -21.809 -5.295 -0.468 -99.200 -91.000 HIS 47 0.900 -8.475 1.035 5.015 -99.200 -91.000 PHE 55 1.000 -16.741 -8.687 -0.310 -99.200 -91.000 TYR 60 0.840 -19.857 -8.410 -3.913 -99.200 -91.000 TYR 69 0.840 -8.135 12.790 -8.290 -99.200 -91.000 TRP 70 1.040 -8.258 12.289 -13.663 -99.200 -91.000 TRP6 70 1.020 -6.028 12.756 -12.959 -99.200 -91.000 PHE 78 1.000 -11.497 8.174 -23.707 -99.200 -91.000 HIS 79 0.900 -10.504 6.085 -19.211 -99.200 -91.000 HIS 81 0.900 -18.289 5.025 -14.410 -99.200 -91.000 PHE 86 1.000 -14.391 -7.647 -6.975 -99.200 -91.000 TYR 96 0.840 -11.939 -10.582 -2.838 -99.200 -91.000 TYR 105 0.840 -7.563 12.134 -22.784 -99.200 -91.000 TYR 107 0.840 -9.400 2.847 -15.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a4dA1 CYS 10 HA 0.02 -0.01 0.23 -0.75 4.58 4.07 3a4dA1 CYS 10 HB2 0.03 0.01 0.08 -0.04 2.97 3.04 3a4dA1 CYS 10 HB3 0.05 0.02 0.10 -0.04 2.97 3.10 3a4dA1 PRO 11 HA 0.11 0.10 0.41 -0.51 4.44 4.54 3a4dA1 PRO 11 HB2 0.43 0.09 0.02 -0.04 2.28 2.78 3a4dA1 PRO 11 HB3 0.22 0.02 0.04 -0.04 2.02 2.25 3a4dA1 PRO 11 HG2 -0.10 0.02 -0.24 -0.04 2.03 1.66 3a4dA1 PRO 11 HG3 0.15 -0.05 -0.45 -0.04 2.03 1.64 3a4dA1 PRO 11 HD2 -0.01 0.12 -0.02 -0.04 3.68 3.73 3a4dA1 PRO 11 HD3 0.05 0.09 0.08 -0.04 3.65 3.83 3a4dA1 LEU 12 H -0.08 0.12 -0.26 -0.55 8.37 7.61 3a4dA1 LEU 12 HA 0.00 0.31 0.94 -0.75 4.35 4.85 3a4dA1 LEU 12 HB2 -0.86 0.08 -0.19 -0.04 1.64 0.63 3a4dA1 LEU 12 HB3 -0.41 -0.13 -0.03 -0.04 1.64 1.03 3a4dA1 LEU 12 HG -0.14 -0.04 -0.37 -0.04 1.64 1.05 3a4dA1 LEU 12 HD13 0.01 0.02 -0.09 -0.04 0.93 0.84 3a4dA1 LEU 12 HD23 -0.33 -0.01 -0.19 -0.04 0.89 0.32 3a4dA1 MET 13 H -0.02 0.65 0.35 -0.55 8.47 8.90 3a4dA1 MET 13 HA -0.13 0.22 0.95 -0.75 4.52 4.80 3a4dA1 MET 13 HB2 -0.23 -0.00 0.03 -0.04 2.15 1.91 3a4dA1 MET 13 HB3 -0.08 -0.04 0.04 -0.04 2.03 1.91 3a4dA1 MET 13 HG2 -0.01 0.16 0.09 -0.04 2.63 2.82 3a4dA1 MET 13 HG3 -0.03 -0.06 -0.09 -0.04 2.56 2.34 3a4dA1 MET 13 HE3 0.15 -0.02 -0.09 -0.04 2.10 2.11 3a4dA1 VAL 14 H -0.20 0.46 0.33 -0.55 8.24 8.28 3a4dA1 VAL 14 HA -0.08 0.32 0.95 -0.75 4.13 4.56 3a4dA1 VAL 14 HB -0.11 -0.06 0.06 -0.04 2.12 1.97 3a4dA1 VAL 14 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.73 3a4dA1 VAL 14 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.57 3a4dA1 LYS 15 H -0.07 0.68 0.38 -0.55 8.42 8.85 3a4dA1 LYS 15 HA -0.10 0.27 0.93 -0.75 4.32 4.67 3a4dA1 LYS 15 HB2 -0.06 -0.03 -0.06 -0.04 1.87 1.68 3a4dA1 LYS 15 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.70 3a4dA1 LYS 15 HG2 -0.04 -0.05 -0.29 -0.04 1.46 1.05 3a4dA1 LYS 15 HG3 -0.05 0.11 -0.06 -0.04 1.46 1.42 3a4dA1 LYS 15 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.51 3a4dA1 LYS 15 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 3a4dA1 LYS 15 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.82 3a4dA1 LYS 15 HE3 -0.02 0.20 -0.00 -0.04 2.99 3.12 3a4dA1 VAL 16 H -0.09 0.74 0.35 -0.55 8.24 8.68 3a4dA1 VAL 16 HA -0.09 0.22 1.18 -0.75 4.13 4.69 3a4dA1 VAL 16 HB -0.20 0.07 0.15 -0.04 2.12 2.11 3a4dA1 VAL 16 HG13 -0.24 -0.02 -0.07 -0.04 0.97 0.61 3a4dA1 VAL 16 HG23 -0.13 -0.00 -0.21 -0.04 0.95 0.56 3a4dA1 LEU 17 H -0.05 0.65 0.47 -0.55 8.37 8.89 3a4dA1 LEU 17 HA -0.05 0.15 0.91 -0.75 4.35 4.62 3a4dA1 LEU 17 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 3a4dA1 LEU 17 HB3 0.01 0.04 -0.06 -0.04 1.64 1.60 3a4dA1 LEU 17 HG -0.02 -0.03 -0.27 -0.04 1.64 1.27 3a4dA1 LEU 17 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 3a4dA1 LEU 17 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 3a4dA1 ASP 18 H 0.00 0.90 0.22 -0.55 8.40 8.98 3a4dA1 ASP 18 HA 0.10 0.14 0.91 -0.75 4.63 5.03 3a4dA1 ASP 18 HB2 0.00 0.06 -0.06 -0.04 2.71 2.68 3a4dA1 ASP 18 HB3 0.08 0.04 0.15 -0.04 2.70 2.92 3a4dA1 ALA 19 H 0.26 0.73 0.29 -0.55 8.40 9.12 3a4dA1 ALA 19 HA 0.11 0.09 0.49 -0.75 4.34 4.28 3a4dA1 ALA 19 HB3 0.13 0.01 -0.07 -0.04 1.41 1.44 3a4dA1 VAL 20 H 0.36 0.05 -0.11 -0.55 8.24 7.99 3a4dA1 VAL 20 HA 0.12 0.17 0.78 -0.75 4.13 4.45 3a4dA1 VAL 20 HB 0.43 -0.04 0.09 -0.04 2.12 2.56 3a4dA1 VAL 20 HG13 0.13 0.02 -0.07 -0.04 0.97 1.01 3a4dA1 VAL 20 HG23 0.08 0.00 0.07 -0.04 0.95 1.06 3a4dA1 ARG 21 H 0.19 0.01 -0.09 -0.55 8.46 8.01 3a4dA1 ARG 21 HA 0.09 0.19 0.56 -0.75 4.34 4.42 3a4dA1 ARG 21 HB2 0.09 -0.02 -0.09 -0.04 1.90 1.85 3a4dA1 ARG 21 HB3 0.07 0.05 0.00 -0.04 1.80 1.88 3a4dA1 ARG 21 HG2 0.14 0.01 -0.15 -0.04 1.67 1.63 3a4dA1 ARG 21 HG3 0.18 -0.09 0.01 -0.04 1.67 1.72 3a4dA1 ARG 21 HD2 0.06 0.03 -0.01 -0.04 3.22 3.26 3a4dA1 ARG 21 HD3 0.09 0.02 -0.02 -0.04 3.22 3.28 3a4dA1 GLY 22 H 0.10 0.14 -0.21 -0.55 8.43 7.91 3a4dA1 GLY 22 HA2 0.05 0.00 0.29 -0.51 4.01 3.85 3a4dA1 GLY 22 HA3 0.05 0.04 0.40 -0.51 4.01 3.99 3a4dA1 SER 23 H 0.05 0.29 0.20 -0.55 8.46 8.45 3a4dA1 SER 23 HA 0.02 0.18 0.81 -0.75 4.49 4.75 3a4dA1 SER 23 HB2 0.03 0.05 0.08 -0.04 3.95 4.06 3a4dA1 SER 23 HB3 0.04 0.11 -0.32 -0.04 3.93 3.72 3a4dA1 PRO 24 HA -0.03 0.12 0.75 -0.51 4.44 4.77 3a4dA1 PRO 24 HB2 -0.03 -0.02 -0.42 -0.04 2.28 1.77 3a4dA1 PRO 24 HB3 -0.02 0.22 -0.25 -0.04 2.02 1.93 3a4dA1 PRO 24 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 3a4dA1 PRO 24 HG3 -0.00 0.02 0.12 -0.04 2.03 2.12 3a4dA1 PRO 24 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 3a4dA1 PRO 24 HD3 0.00 0.13 0.13 -0.04 3.65 3.86 3a4dA1 ALA 25 H -0.12 0.66 0.16 -0.55 8.40 8.56 3a4dA1 ALA 25 HA -0.09 0.12 0.72 -0.75 4.34 4.33 3a4dA1 ALA 25 HB3 -0.66 -0.02 -0.16 -0.04 1.41 0.52 3a4dA1 ILE 26 H 0.07 0.20 0.00 -0.55 8.25 7.98 3a4dA1 ILE 26 HA -0.03 0.20 0.41 -0.75 4.18 4.00 3a4dA1 ILE 26 HB -0.00 -0.03 -0.12 -0.04 1.89 1.70 3a4dA1 ILE 26 HG12 0.05 0.01 0.01 -0.04 1.49 1.52 3a4dA1 ILE 26 HG13 0.04 0.02 -0.18 -0.04 1.21 1.04 3a4dA1 ILE 26 HG23 0.00 0.04 -0.13 -0.04 0.93 0.80 3a4dA1 ILE 26 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 3a4dA1 ASN 27 H -0.02 0.59 0.10 -0.55 8.53 8.65 3a4dA1 ASN 27 HA -0.02 0.10 0.30 -0.75 4.76 4.39 3a4dA1 ASN 27 HB2 0.02 0.00 -0.72 -0.04 2.88 2.14 3a4dA1 ASN 27 HB3 0.02 -0.00 0.27 -0.04 2.79 3.04 3a4dA1 ASN 27 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.96 3a4dA1 ASN 27 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 3a4dA1 VAL 28 H -0.07 0.09 -0.18 -0.55 8.24 7.53 3a4dA1 VAL 28 HA -0.02 0.17 0.69 -0.75 4.13 4.21 3a4dA1 VAL 28 HB -0.16 -0.04 -0.02 -0.04 2.12 1.87 3a4dA1 VAL 28 HG13 -0.14 0.05 -0.19 -0.04 0.97 0.65 3a4dA1 VAL 28 HG23 -0.40 0.02 -0.33 -0.04 0.95 0.20 3a4dA1 ALA 29 H -0.00 0.16 0.20 -0.55 8.40 8.21 3a4dA1 ALA 29 HA -0.07 0.19 0.64 -0.75 4.34 4.35 3a4dA1 ALA 29 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 3a4dA1 VAL 30 H -0.18 0.69 0.43 -0.55 8.24 8.63 3a4dA1 VAL 30 HA -0.03 0.26 1.08 -0.75 4.13 4.68 3a4dA1 VAL 30 HB -0.12 -0.03 -0.00 -0.04 2.12 1.93 3a4dA1 VAL 30 HG13 -0.07 -0.01 -0.28 -0.04 0.97 0.57 3a4dA1 VAL 30 HG23 -0.09 0.01 -0.31 -0.04 0.95 0.51 3a4dA1 HIS 31 H 0.08 0.68 0.36 -0.55 8.41 8.99 3a4dA1 HIS 31 HA -0.18 0.22 1.19 -0.75 4.63 5.10 3a4dA1 HIS 31 HB2 0.02 -0.06 0.13 -0.04 3.26 3.32 3a4dA1 HIS 31 HB3 -0.43 0.05 0.04 -0.04 3.20 2.81 3a4dA1 HIS 31 HD2 -0.03 -0.02 -0.24 -0.04 6.97 6.64 3a4dA1 HIS 31 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 3a4dA1 VAL 32 H -0.25 0.85 0.46 -0.55 8.24 8.75 3a4dA1 VAL 32 HA -0.03 0.34 1.18 -0.75 4.13 4.86 3a4dA1 VAL 32 HB 0.14 -0.08 0.08 -0.04 2.12 2.23 3a4dA1 VAL 32 HG13 0.20 0.01 -0.15 -0.04 0.97 0.98 3a4dA1 VAL 32 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.68 3a4dA1 PHE 33 H 0.16 0.64 0.43 -0.55 8.34 9.02 3a4dA1 PHE 33 HA 0.23 0.22 0.98 -0.75 4.62 5.28 3a4dA1 PHE 33 HB2 -0.09 -0.08 -0.06 -0.04 3.15 2.88 3a4dA1 PHE 33 HB3 0.33 0.02 -0.26 -0.04 3.06 3.11 3a4dA1 PHE 33 HD2 -0.02 0.09 -0.35 -0.04 7.28 6.96 3a4dA1 PHE 33 HE2 -0.05 -0.00 -0.11 -0.04 7.38 7.18 3a4dA1 PHE 33 HZ -0.11 -0.02 -0.10 -0.04 7.32 7.05 3a4dA1 ARG 34 H 0.35 0.70 0.24 -0.55 8.46 9.21 3a4dA1 ARG 34 HA -0.23 0.24 1.02 -0.75 4.34 4.61 3a4dA1 ARG 34 HB2 -0.38 -0.03 -0.10 -0.04 1.90 1.35 3a4dA1 ARG 34 HB3 -0.00 -0.02 0.04 -0.04 1.80 1.77 3a4dA1 ARG 34 HG2 -0.38 0.11 -0.12 -0.04 1.67 1.24 3a4dA1 ARG 34 HG3 -1.30 0.00 -0.04 -0.04 1.67 0.29 3a4dA1 ARG 34 HD2 -0.26 0.00 -0.08 -0.04 3.22 2.85 3a4dA1 ARG 34 HD3 -0.04 -0.06 -0.05 -0.04 3.22 3.03 3a4dA1 LYS 35 H -0.26 0.66 0.27 -0.55 8.42 8.55 3a4dA1 LYS 35 HA -0.69 0.10 0.45 -0.75 4.32 3.43 3a4dA1 LYS 35 HB2 -0.92 -0.02 0.05 -0.04 1.87 0.94 3a4dA1 LYS 35 HB3 -0.46 -0.06 0.07 -0.04 1.79 1.31 3a4dA1 LYS 35 HG2 -0.59 0.05 -0.13 -0.04 1.46 0.75 3a4dA1 LYS 35 HG3 -1.53 0.00 -0.18 -0.04 1.46 -0.29 3a4dA1 LYS 35 HD2 -0.51 -0.07 -0.06 -0.04 1.69 1.01 3a4dA1 LYS 35 HD3 -0.37 0.00 -0.05 -0.04 1.68 1.22 3a4dA1 LYS 35 HE2 -0.50 0.14 -0.02 -0.04 2.99 2.56 3a4dA1 LYS 35 HE3 -0.70 -0.05 -0.09 -0.04 2.99 2.12 3a4dA1 ALA 36 H -0.29 0.69 0.28 -0.55 8.40 8.53 3a4dA1 ALA 36 HA -0.12 0.18 0.60 -0.75 4.34 4.26 3a4dA1 ALA 36 HB3 -0.07 -0.04 0.13 -0.04 1.41 1.38 3a4dA1 ALA 37 H -0.08 0.20 0.18 -0.55 8.40 8.16 3a4dA1 ALA 37 HA -0.08 0.11 0.51 -0.75 4.34 4.13 3a4dA1 ALA 37 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 3a4dA1 ASP 38 H -0.07 0.04 -0.20 -0.55 8.40 7.62 3a4dA1 ASP 38 HA -0.06 0.18 0.54 -0.75 4.63 4.53 3a4dA1 ASP 38 HB2 -0.05 0.05 0.13 -0.04 2.71 2.80 3a4dA1 ASP 38 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 3a4dA1 ASP 39 H -0.15 0.69 -0.52 -0.55 8.40 7.87 3a4dA1 ASP 39 HA -0.26 0.10 0.27 -0.75 4.63 3.99 3a4dA1 ASP 39 HB2 -0.12 -0.01 -0.33 -0.04 2.71 2.22 3a4dA1 ASP 39 HB3 -0.12 0.09 0.26 -0.04 2.70 2.89 3a4dA1 THR 40 H -0.15 -0.02 -0.30 -0.55 8.28 7.27 3a4dA1 THR 40 HA -0.18 0.16 0.56 -0.75 4.39 4.17 3a4dA1 THR 40 HB -0.01 0.05 -0.03 -0.04 4.32 4.29 3a4dA1 THR 40 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.09 3a4dA1 TRP 41 H 0.07 0.15 0.09 -0.55 7.97 7.73 3a4dA1 TRP 41 HA -0.01 0.16 0.70 -0.75 4.62 4.71 3a4dA1 TRP 41 HB2 -0.23 -0.02 0.11 -0.04 3.23 3.05 3a4dA1 TRP 41 HB3 -0.12 0.01 -0.16 -0.04 3.23 2.92 3a4dA1 TRP 41 HD1 -0.13 -0.01 -0.02 -0.04 7.22 7.02 3a4dA1 TRP 41 HE1 -0.06 0.01 -0.08 -0.04 10.20 10.03 3a4dA1 TRP 41 HE3 0.04 -0.02 -0.55 -0.04 7.59 7.01 3a4dA1 TRP 41 HZ2 -0.04 0.00 -0.14 -0.04 7.44 7.23 3a4dA1 TRP 41 HZ3 -0.15 0.09 -0.42 -0.04 7.13 6.61 3a4dA1 TRP 41 HH2 -0.08 -0.00 -0.33 -0.04 7.19 6.74 3a4dA1 GLU 42 H 0.20 0.68 0.24 -0.55 8.60 9.17 3a4dA1 GLU 42 HA 0.21 0.14 0.58 -0.75 4.29 4.47 3a4dA1 GLU 42 HB2 0.15 0.03 0.10 -0.04 2.09 2.33 3a4dA1 GLU 42 HB3 0.12 0.05 0.06 -0.04 1.99 2.18 3a4dA1 GLU 42 HG2 0.05 -0.10 -0.14 -0.04 2.34 2.11 3a4dA1 GLU 42 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 3a4dA1 PRO 43 HA -0.02 0.06 0.53 -0.51 4.44 4.50 3a4dA1 PRO 43 HB2 0.07 0.01 0.09 -0.04 2.28 2.41 3a4dA1 PRO 43 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 3a4dA1 PRO 43 HG2 0.14 0.01 0.08 -0.04 2.03 2.23 3a4dA1 PRO 43 HG3 0.33 0.04 0.08 -0.04 2.03 2.44 3a4dA1 PRO 43 HD2 0.15 0.07 0.22 -0.04 3.68 4.08 3a4dA1 PRO 43 HD3 0.24 0.20 0.29 -0.04 3.65 4.34 3a4dA1 PHE 44 H -0.04 0.68 0.50 -0.55 8.34 8.94 3a4dA1 PHE 44 HA 0.04 0.15 0.85 -0.75 4.62 4.91 3a4dA1 PHE 44 HB2 0.13 -0.04 -0.20 -0.04 3.15 3.00 3a4dA1 PHE 44 HB3 0.06 -0.04 -0.29 -0.04 3.06 2.75 3a4dA1 PHE 44 HD2 0.11 -0.01 -0.17 -0.04 7.28 7.16 3a4dA1 PHE 44 HE2 0.06 0.03 -0.12 -0.04 7.38 7.31 3a4dA1 PHE 44 HZ 0.27 -0.08 -0.27 -0.04 7.32 7.20 3a4dA1 ALA 45 H -0.05 0.44 0.38 -0.55 8.40 8.62 3a4dA1 ALA 45 HA -0.19 0.11 0.50 -0.75 4.34 4.01 3a4dA1 ALA 45 HB3 -0.18 0.05 -0.02 -0.04 1.41 1.22 3a4dA1 SER 46 H -0.14 0.33 0.28 -0.55 8.46 8.38 3a4dA1 SER 46 HA -0.23 0.15 0.60 -0.75 4.49 4.27 3a4dA1 SER 46 HB2 -0.62 0.10 0.33 -0.04 3.95 3.72 3a4dA1 SER 46 HB3 -0.27 -0.02 0.06 -0.04 3.93 3.67 3a4dA1 GLY 47 H -0.25 0.64 0.42 -0.55 8.43 8.70 3a4dA1 GLY 47 HA2 -0.12 0.04 0.26 -0.51 4.01 3.68 3a4dA1 GLY 47 HA3 -0.11 0.08 0.55 -0.51 4.01 4.03 3a4dA1 LYS 48 H -0.07 0.23 0.20 -0.55 8.42 8.22 3a4dA1 LYS 48 HA -0.08 0.29 0.85 -0.75 4.32 4.63 3a4dA1 LYS 48 HB2 -0.05 -0.05 0.04 -0.04 1.87 1.78 3a4dA1 LYS 48 HB3 -0.04 0.06 -0.15 -0.04 1.79 1.62 3a4dA1 LYS 48 HG2 -0.03 0.05 -0.25 -0.04 1.46 1.19 3a4dA1 LYS 48 HG3 -0.06 -0.06 -0.23 -0.04 1.46 1.08 3a4dA1 LYS 48 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.54 3a4dA1 LYS 48 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.57 3a4dA1 LYS 48 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 3a4dA1 LYS 48 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.96 3a4dA1 THR 49 H -0.08 0.42 0.17 -0.55 8.28 8.24 3a4dA1 THR 49 HA -0.08 0.17 0.34 -0.75 4.39 4.07 3a4dA1 THR 49 HB -0.08 -0.13 -0.28 -0.04 4.32 3.79 3a4dA1 THR 49 HG23 -0.12 0.04 -0.15 -0.04 1.22 0.94 3a4dA1 SER 50 H -0.04 0.55 0.27 -0.55 8.46 8.70 3a4dA1 SER 50 HA -0.02 0.20 0.45 -0.75 4.49 4.37 3a4dA1 SER 50 HB2 0.00 -0.07 0.25 -0.04 3.95 4.09 3a4dA1 SER 50 HB3 0.01 0.16 0.20 -0.04 3.93 4.26 3a4dA1 GLU 51 H -0.00 0.19 0.20 -0.55 8.60 8.44 3a4dA1 GLU 51 HA -0.00 0.12 0.37 -0.75 4.29 4.03 3a4dA1 GLU 51 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 3a4dA1 GLU 51 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 3a4dA1 GLU 51 HG2 -0.00 -0.00 0.08 -0.04 2.34 2.38 3a4dA1 GLU 51 HG3 -0.00 0.04 0.05 -0.04 2.34 2.40 3a4dA1 SER 52 H 0.00 0.00 -0.17 -0.55 8.46 7.75 3a4dA1 SER 52 HA -0.00 0.25 0.72 -0.75 4.49 4.71 3a4dA1 SER 52 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 3a4dA1 SER 52 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 3a4dA1 GLY 53 H -0.03 0.48 -0.51 -0.55 8.43 7.83 3a4dA1 GLY 53 HA2 -0.07 0.27 0.19 -0.51 4.01 3.90 3a4dA1 GLY 53 HA3 -0.06 0.11 0.55 -0.51 4.01 4.11 3a4dA1 GLU 54 H -0.03 -0.10 -0.25 -0.55 8.60 7.67 3a4dA1 GLU 54 HA -0.13 0.38 1.02 -0.75 4.29 4.80 3a4dA1 GLU 54 HB2 0.06 -0.12 -0.01 -0.04 2.09 1.98 3a4dA1 GLU 54 HB3 -0.25 0.05 -0.03 -0.04 1.99 1.72 3a4dA1 GLU 54 HG2 -0.04 0.06 -0.10 -0.04 2.34 2.21 3a4dA1 GLU 54 HG3 -0.00 0.09 -0.29 -0.04 2.34 2.10 3a4dA1 LEU 55 H -0.28 0.66 0.29 -0.55 8.37 8.50 3a4dA1 LEU 55 HA -0.12 0.13 0.81 -0.75 4.35 4.42 3a4dA1 LEU 55 HB2 -0.12 0.01 -0.26 -0.04 1.64 1.23 3a4dA1 LEU 55 HB3 -0.14 -0.05 0.10 -0.04 1.64 1.50 3a4dA1 LEU 55 HG -0.11 -0.02 -0.27 -0.04 1.64 1.20 3a4dA1 LEU 55 HD13 -0.08 0.06 0.01 -0.04 0.93 0.88 3a4dA1 LEU 55 HD23 -0.11 -0.01 -0.31 -0.04 0.89 0.42 3a4dA1 HIS 56 H -0.03 0.23 0.15 -0.55 8.41 8.22 3a4dA1 HIS 56 HA -0.04 0.17 0.87 -0.75 4.63 4.87 3a4dA1 HIS 56 HB2 -0.03 0.01 0.03 -0.04 3.26 3.22 3a4dA1 HIS 56 HB3 -0.03 0.04 0.08 -0.04 3.20 3.24 3a4dA1 HIS 56 HD2 -0.03 -0.02 -0.13 -0.04 6.97 6.75 3a4dA1 HIS 56 HE1 -0.02 0.04 -0.07 -0.04 7.75 7.65 3a4dA1 GLY 57 H 0.04 0.18 0.19 -0.55 8.43 8.30 3a4dA1 GLY 57 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 3a4dA1 GLY 57 HA3 0.00 0.10 0.24 -0.51 4.01 3.84 3a4dA1 LEU 58 H -0.06 0.08 -0.22 -0.55 8.37 7.63 3a4dA1 LEU 58 HA -0.09 0.13 0.42 -0.75 4.35 4.06 3a4dA1 LEU 58 HB2 -0.10 0.06 -0.04 -0.04 1.64 1.52 3a4dA1 LEU 58 HB3 -0.07 -0.02 -0.18 -0.04 1.64 1.33 3a4dA1 LEU 58 HG -0.09 -0.01 -0.29 -0.04 1.64 1.21 3a4dA1 LEU 58 HD13 -0.09 0.01 -0.25 -0.04 0.93 0.57 3a4dA1 LEU 58 HD23 -0.10 0.01 -0.31 -0.04 0.89 0.45 3a4dA1 THR 59 H -0.07 0.08 -0.11 -0.55 8.28 7.63 3a4dA1 THR 59 HA -0.08 0.18 0.51 -0.75 4.39 4.24 3a4dA1 THR 59 HB -0.00 0.11 -0.34 -0.04 4.32 4.05 3a4dA1 THR 59 HG23 -0.29 0.00 -0.20 -0.04 1.22 0.70 3a4dA1 THR 60 H 0.07 0.20 0.17 -0.55 8.28 8.17 3a4dA1 THR 60 HA 0.04 0.25 0.88 -0.75 4.39 4.81 3a4dA1 THR 60 HB 0.04 -0.01 0.15 -0.04 4.32 4.46 3a4dA1 THR 60 HG23 0.00 0.05 -0.17 -0.04 1.22 1.05 3a4dA1 GLU 61 H 0.08 0.22 0.15 -0.55 8.60 8.51 3a4dA1 GLU 61 HA 0.20 0.16 0.50 -0.75 4.29 4.40 3a4dA1 GLU 61 HB2 0.10 0.07 0.11 -0.04 2.09 2.33 3a4dA1 GLU 61 HB3 0.07 -0.05 0.14 -0.04 1.99 2.11 3a4dA1 GLU 61 HG2 0.07 -0.02 -0.19 -0.04 2.34 2.16 3a4dA1 GLU 61 HG3 0.09 0.06 -0.02 -0.04 2.34 2.43 3a4dA1 GLU 62 H 0.08 0.01 -0.23 -0.55 8.60 7.92 3a4dA1 GLU 62 HA 0.07 0.11 0.28 -0.75 4.29 4.00 3a4dA1 GLU 62 HB2 0.05 -0.06 0.09 -0.04 2.09 2.13 3a4dA1 GLU 62 HB3 0.06 0.03 -0.02 -0.04 1.99 2.02 3a4dA1 GLU 62 HG2 0.05 0.05 0.00 -0.04 2.34 2.40 3a4dA1 GLU 62 HG3 0.04 0.00 0.02 -0.04 2.34 2.36 3a4dA1 GLU 63 H 0.13 -0.01 -0.22 -0.55 8.60 7.95 3a4dA1 GLU 63 HA 0.15 0.10 0.29 -0.75 4.29 4.08 3a4dA1 GLU 63 HB2 0.06 -0.02 0.07 -0.04 2.09 2.15 3a4dA1 GLU 63 HB3 0.12 -0.18 0.13 -0.04 1.99 2.02 3a4dA1 GLU 63 HG2 0.29 0.04 -0.19 -0.04 2.34 2.44 3a4dA1 GLU 63 HG3 0.09 0.01 0.08 -0.04 2.34 2.47 3a4dA1 PHE 64 H 0.32 0.32 -0.33 -0.55 8.34 8.09 3a4dA1 PHE 64 HA 0.26 0.05 0.33 -0.75 4.62 4.51 3a4dA1 PHE 64 HB2 0.13 -0.08 0.01 -0.04 3.15 3.17 3a4dA1 PHE 64 HB3 0.07 0.02 0.16 -0.04 3.06 3.26 3a4dA1 PHE 64 HD2 -0.23 0.02 -0.09 -0.04 7.28 6.94 3a4dA1 PHE 64 HE2 -1.00 0.04 -0.11 -0.04 7.38 6.27 3a4dA1 PHE 64 HZ -0.55 -0.05 -0.12 -0.04 7.32 6.55 3a4dA1 VAL 65 H 0.22 0.30 0.09 -0.55 8.24 8.31 3a4dA1 VAL 65 HA -0.00 0.09 0.17 -0.75 4.13 3.63 3a4dA1 VAL 65 HB 0.03 -0.11 0.15 -0.04 2.12 2.14 3a4dA1 VAL 65 HG13 0.09 0.01 -0.05 -0.04 0.97 0.97 3a4dA1 VAL 65 HG23 0.09 0.07 -0.01 -0.04 0.95 1.06 3a4dA1 GLU 66 H -0.03 0.04 0.13 -0.55 8.60 8.19 3a4dA1 GLU 66 HA -0.07 0.28 0.49 -0.75 4.29 4.23 3a4dA1 GLU 66 HB2 -0.02 -0.08 0.16 -0.04 2.09 2.11 3a4dA1 GLU 66 HB3 -0.03 -0.04 -0.14 -0.04 1.99 1.73 3a4dA1 GLU 66 HG2 -0.02 -0.06 -0.17 -0.04 2.34 2.05 3a4dA1 GLU 66 HG3 -0.02 0.34 -0.02 -0.04 2.34 2.60 3a4dA1 GLY 67 H -0.01 0.39 0.37 -0.55 8.43 8.63 3a4dA1 GLY 67 HA2 -0.13 -0.01 0.20 -0.51 4.01 3.56 3a4dA1 GLY 67 HA3 -0.27 0.17 0.64 -0.51 4.01 4.04 3a4dA1 ILE 68 H -0.29 0.22 0.23 -0.55 8.25 7.85 3a4dA1 ILE 68 HA -0.09 0.21 1.00 -0.75 4.18 4.54 3a4dA1 ILE 68 HB -0.18 -0.05 0.12 -0.04 1.89 1.74 3a4dA1 ILE 68 HG12 -0.04 -0.00 -0.06 -0.04 1.49 1.35 3a4dA1 ILE 68 HG13 -0.11 -0.06 -0.09 -0.04 1.21 0.91 3a4dA1 ILE 68 HG23 0.18 0.00 -0.18 -0.04 0.93 0.89 3a4dA1 ILE 68 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 3a4dA1 TYR 69 H -0.23 0.69 0.39 -0.55 8.29 8.59 3a4dA1 TYR 69 HA 0.05 0.28 1.10 -0.75 4.56 5.23 3a4dA1 TYR 69 HB2 -1.15 -0.00 0.01 -0.04 3.06 1.87 3a4dA1 TYR 69 HB3 -0.32 -0.01 -0.05 -0.04 2.98 2.57 3a4dA1 TYR 69 HD2 -0.42 0.01 -0.21 -0.04 7.15 6.49 3a4dA1 TYR 69 HE2 -1.20 0.05 -0.20 -0.04 6.85 5.47 3a4dA1 LYS 70 H 0.07 0.70 0.32 -0.55 8.42 8.96 3a4dA1 LYS 70 HA -0.12 0.31 0.97 -0.75 4.32 4.73 3a4dA1 LYS 70 HB2 -1.29 0.01 -0.12 -0.04 1.87 0.44 3a4dA1 LYS 70 HB3 -0.92 -0.05 0.03 -0.04 1.79 0.81 3a4dA1 LYS 70 HG2 -0.17 -0.03 -0.37 -0.04 1.46 0.85 3a4dA1 LYS 70 HG3 -0.23 0.02 -0.23 -0.04 1.46 0.97 3a4dA1 LYS 70 HD2 -0.43 -0.02 -0.17 -0.04 1.69 1.03 3a4dA1 LYS 70 HD3 -0.45 -0.00 -0.16 -0.04 1.68 1.02 3a4dA1 LYS 70 HE2 -2.37 0.01 -0.14 -0.04 2.99 0.45 3a4dA1 LYS 70 HE3 -1.45 -0.01 -0.12 -0.04 2.99 1.36 3a4dA1 VAL 71 H 0.10 0.70 0.25 -0.55 8.24 8.75 3a4dA1 VAL 71 HA 0.06 0.17 0.86 -0.75 4.13 4.47 3a4dA1 VAL 71 HB 0.13 -0.03 0.18 -0.04 2.12 2.36 3a4dA1 VAL 71 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 3a4dA1 VAL 71 HG23 0.23 0.01 -0.14 -0.04 0.95 1.00 3a4dA1 GLU 72 H 0.06 0.91 0.32 -0.55 8.60 9.34 3a4dA1 GLU 72 HA -0.05 0.21 0.99 -0.75 4.29 4.68 3a4dA1 GLU 72 HB2 -0.09 -0.03 -0.04 -0.04 2.09 1.90 3a4dA1 GLU 72 HB3 0.13 0.06 0.20 -0.04 1.99 2.34 3a4dA1 GLU 72 HG2 -0.17 -0.02 -0.39 -0.04 2.34 1.72 3a4dA1 GLU 72 HG3 -0.69 -0.02 -0.13 -0.04 2.34 1.47 3a4dA1 ILE 73 H -0.04 0.85 0.36 -0.55 8.25 8.87 3a4dA1 ILE 73 HA -0.03 0.25 0.97 -0.75 4.18 4.62 3a4dA1 ILE 73 HB -0.12 -0.09 0.16 -0.04 1.89 1.81 3a4dA1 ILE 73 HG12 -0.07 0.04 -0.19 -0.04 1.49 1.23 3a4dA1 ILE 73 HG13 -0.05 -0.01 -0.37 -0.04 1.21 0.75 3a4dA1 ILE 73 HG23 -0.12 -0.00 -0.19 -0.04 0.93 0.58 3a4dA1 ILE 73 HD13 -0.08 -0.00 -0.16 -0.04 0.88 0.60 3a4dA1 ASP 74 H 0.01 0.79 0.24 -0.55 8.40 8.88 3a4dA1 ASP 74 HA 0.10 0.08 0.63 -0.75 4.63 4.68 3a4dA1 ASP 74 HB2 0.06 -0.00 0.27 -0.04 2.71 2.99 3a4dA1 ASP 74 HB3 0.08 -0.06 0.15 -0.04 2.70 2.82 3a4dA1 THR 75 H 0.07 0.30 0.33 -0.55 8.28 8.43 3a4dA1 THR 75 HA -0.03 0.07 0.14 -0.75 4.39 3.82 3a4dA1 THR 75 HB 0.30 0.03 -0.07 -0.04 4.32 4.54 3a4dA1 THR 75 HG23 -0.11 0.04 -0.08 -0.04 1.22 1.03 3a4dA1 LYS 76 H 0.14 0.25 -0.14 -0.55 8.42 8.11 3a4dA1 LYS 76 HA 0.27 0.09 0.38 -0.75 4.32 4.31 3a4dA1 LYS 76 HB2 0.08 0.21 0.18 -0.04 1.87 2.31 3a4dA1 LYS 76 HB3 0.08 -0.01 0.15 -0.04 1.79 1.97 3a4dA1 LYS 76 HG2 0.08 -0.06 -0.16 -0.04 1.46 1.28 3a4dA1 LYS 76 HG3 0.08 0.04 0.02 -0.04 1.46 1.56 3a4dA1 LYS 76 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 3a4dA1 LYS 76 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 3a4dA1 LYS 76 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 3a4dA1 LYS 76 HE3 -0.02 0.11 -0.07 -0.04 2.99 2.96 3a4dA1 SER 77 H 0.09 0.13 -0.16 -0.55 8.46 7.97 3a4dA1 SER 77 HA 0.06 0.06 0.42 -0.75 4.49 4.27 3a4dA1 SER 77 HB2 0.06 0.05 0.11 -0.04 3.95 4.13 3a4dA1 SER 77 HB3 0.04 0.04 0.02 -0.04 3.93 3.99 3a4dA1 TYR 78 H 0.11 0.23 -0.28 -0.55 8.29 7.79 3a4dA1 TYR 78 HA -0.13 0.09 0.44 -0.75 4.56 4.20 3a4dA1 TYR 78 HB2 -0.21 -0.00 0.06 -0.04 3.06 2.86 3a4dA1 TYR 78 HB3 -0.40 0.13 0.14 -0.04 2.98 2.82 3a4dA1 TYR 78 HD2 -1.08 0.06 -0.14 -0.04 7.15 5.95 3a4dA1 TYR 78 HE2 -0.87 -0.02 -0.06 -0.04 6.85 5.85 3a4dA1 TRP 79 H 0.09 0.51 -0.02 -0.55 7.97 8.00 3a4dA1 TRP 79 HA -0.13 -0.00 0.41 -0.75 4.62 4.15 3a4dA1 TRP 79 HB2 0.07 0.11 0.14 -0.04 3.23 3.50 3a4dA1 TRP 79 HB3 0.05 -0.05 -0.05 -0.04 3.23 3.14 3a4dA1 TRP 79 HD1 0.15 0.06 -0.13 -0.04 7.22 7.26 3a4dA1 TRP 79 HE1 0.17 -0.00 -0.18 -0.04 10.20 10.15 3a4dA1 TRP 79 HE3 0.02 0.05 -0.00 -0.04 7.59 7.61 3a4dA1 TRP 79 HZ2 0.16 -0.06 -0.60 -0.04 7.44 6.90 3a4dA1 TRP 79 HZ3 0.10 0.02 -0.02 -0.04 7.13 7.19 3a4dA1 TRP 79 HH2 0.16 -0.16 0.02 -0.04 7.19 7.17 3a4dA1 LYS 80 H 0.16 0.51 -0.11 -0.55 8.42 8.42 3a4dA1 LYS 80 HA 0.11 0.14 0.37 -0.75 4.32 4.19 3a4dA1 LYS 80 HB2 0.06 0.02 0.16 -0.04 1.87 2.07 3a4dA1 LYS 80 HB3 0.05 -0.07 0.01 -0.04 1.79 1.74 3a4dA1 LYS 80 HG2 0.10 0.09 0.10 -0.04 1.46 1.71 3a4dA1 LYS 80 HG3 0.11 0.20 0.12 -0.04 1.46 1.85 3a4dA1 LYS 80 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 3a4dA1 LYS 80 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.65 3a4dA1 LYS 80 HE2 0.04 -0.05 -0.09 -0.04 2.99 2.86 3a4dA1 LYS 80 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 3a4dA1 ALA 81 H -0.03 0.54 -0.16 -0.55 8.40 8.20 3a4dA1 ALA 81 HA -0.02 0.01 0.52 -0.75 4.34 4.10 3a4dA1 ALA 81 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 3a4dA1 LEU 82 H -0.12 0.35 -0.27 -0.55 8.37 7.79 3a4dA1 LEU 82 HA -0.03 0.13 0.85 -0.75 4.35 4.54 3a4dA1 LEU 82 HB2 0.04 0.07 0.12 -0.04 1.64 1.83 3a4dA1 LEU 82 HB3 0.03 -0.08 0.17 -0.04 1.64 1.73 3a4dA1 LEU 82 HG -0.42 0.12 -0.01 -0.04 1.64 1.29 3a4dA1 LEU 82 HD13 -0.61 -0.04 -0.04 -0.04 0.93 0.20 3a4dA1 LEU 82 HD23 -0.10 -0.00 0.02 -0.04 0.89 0.76 3a4dA1 GLY 83 H 0.04 0.53 -0.29 -0.55 8.43 8.16 3a4dA1 GLY 83 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 3a4dA1 GLY 83 HA3 0.04 0.01 0.28 -0.51 4.01 3.83 3a4dA1 ILE 84 H 0.14 0.52 -0.15 -0.55 8.25 8.21 3a4dA1 ILE 84 HA 0.07 0.12 0.84 -0.75 4.18 4.46 3a4dA1 ILE 84 HB 0.32 0.05 -0.01 -0.04 1.89 2.20 3a4dA1 ILE 84 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 3a4dA1 ILE 84 HG13 0.10 0.11 -0.33 -0.04 1.21 1.05 3a4dA1 ILE 84 HG23 -0.11 -0.04 -0.30 -0.04 0.93 0.44 3a4dA1 ILE 84 HD13 0.18 -0.02 -0.04 -0.04 0.88 0.96 3a4dA1 SER 85 H 0.06 0.16 0.06 -0.55 8.46 8.19 3a4dA1 SER 85 HA 0.07 0.00 0.75 -0.75 4.49 4.55 3a4dA1 SER 85 HB2 0.05 0.00 0.01 -0.04 3.95 3.96 3a4dA1 SER 85 HB3 0.06 0.00 0.17 -0.04 3.93 4.13 3a4dA1 PRO 86 HA -0.15 0.07 0.33 -0.51 4.44 4.18 3a4dA1 PRO 86 HB2 0.01 0.01 0.11 -0.04 2.28 2.38 3a4dA1 PRO 86 HB3 -0.20 -0.07 0.03 -0.04 2.02 1.74 3a4dA1 PRO 86 HG2 0.09 0.12 -0.13 -0.04 2.03 2.07 3a4dA1 PRO 86 HG3 0.37 -0.01 0.06 -0.04 2.03 2.41 3a4dA1 PRO 86 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 3a4dA1 PRO 86 HD3 0.20 0.35 0.12 -0.04 3.65 4.28 3a4dA1 PHE 87 H -0.37 0.57 0.33 -0.55 8.34 8.31 3a4dA1 PHE 87 HA -0.59 0.12 0.49 -0.75 4.62 3.89 3a4dA1 PHE 87 HB2 -1.51 -0.02 0.17 -0.04 3.15 1.75 3a4dA1 PHE 87 HB3 -0.83 -0.05 0.16 -0.04 3.06 2.30 3a4dA1 PHE 87 HD2 -0.92 -0.01 -0.05 -0.04 7.28 6.25 3a4dA1 PHE 87 HE2 -0.12 -0.02 -0.00 -0.04 7.38 7.20 3a4dA1 PHE 87 HZ -0.08 -0.01 0.00 -0.04 7.32 7.19 3a4dA1 HIS 88 H 0.06 0.08 0.01 -0.55 8.41 8.02 3a4dA1 HIS 88 HA -0.22 0.11 0.38 -0.75 4.63 4.15 3a4dA1 HIS 88 HB2 0.14 -0.05 -0.09 -0.04 3.26 3.22 3a4dA1 HIS 88 HB3 0.08 0.10 0.03 -0.04 3.20 3.37 3a4dA1 HIS 88 HD2 0.26 0.02 0.01 -0.04 6.97 7.21 3a4dA1 HIS 88 HE1 0.11 0.05 -0.47 -0.04 7.75 7.39 3a4dA1 GLU 89 H -0.16 0.15 0.18 -0.55 8.60 8.23 3a4dA1 GLU 89 HA -0.08 0.14 0.61 -0.75 4.29 4.21 3a4dA1 GLU 89 HB2 -0.55 -0.02 0.09 -0.04 2.09 1.58 3a4dA1 GLU 89 HB3 -0.20 -0.01 0.02 -0.04 1.99 1.76 3a4dA1 GLU 89 HG2 -0.20 0.03 0.07 -0.04 2.34 2.20 3a4dA1 GLU 89 HG3 -0.16 0.01 0.03 -0.04 2.34 2.18 3a4dA1 HIS 90 H -0.18 0.30 0.07 -0.55 8.41 8.05 3a4dA1 HIS 90 HA 0.00 -0.20 0.49 -0.75 4.63 4.16 3a4dA1 HIS 90 HB2 -0.03 0.16 0.04 -0.04 3.26 3.39 3a4dA1 HIS 90 HB3 0.00 0.03 0.10 -0.04 3.20 3.29 3a4dA1 HIS 90 HD2 -0.02 0.07 -0.23 -0.04 6.97 6.75 3a4dA1 HIS 90 HE1 -0.06 0.02 -0.11 -0.04 7.75 7.57 3a4dA1 ALA 91 H -0.07 0.49 0.34 -0.55 8.40 8.62 3a4dA1 ALA 91 HA -0.29 0.17 0.86 -0.75 4.34 4.33 3a4dA1 ALA 91 HB3 -0.68 0.01 0.06 -0.04 1.41 0.76 3a4dA1 GLU 92 H 0.08 0.23 0.10 -0.55 8.60 8.47 3a4dA1 GLU 92 HA -0.00 0.29 1.00 -0.75 4.29 4.81 3a4dA1 GLU 92 HB2 0.05 0.01 0.03 -0.04 2.09 2.14 3a4dA1 GLU 92 HB3 -0.05 0.02 -0.09 -0.04 1.99 1.83 3a4dA1 GLU 92 HG2 0.36 -0.10 -0.45 -0.04 2.34 2.11 3a4dA1 GLU 92 HG3 0.16 0.02 -0.08 -0.04 2.34 2.41 3a4dA1 VAL 93 H 0.04 0.59 0.26 -0.55 8.24 8.58 3a4dA1 VAL 93 HA 0.11 0.17 0.90 -0.75 4.13 4.56 3a4dA1 VAL 93 HB 0.12 -0.04 0.15 -0.04 2.12 2.31 3a4dA1 VAL 93 HG13 0.10 0.00 -0.20 -0.04 0.97 0.83 3a4dA1 VAL 93 HG23 0.04 0.01 -0.21 -0.04 0.95 0.74 3a4dA1 VAL 94 H 0.17 0.25 0.15 -0.55 8.24 8.26 3a4dA1 VAL 94 HA 0.08 0.36 0.97 -0.75 4.13 4.79 3a4dA1 VAL 94 HB 0.12 -0.02 0.08 -0.04 2.12 2.26 3a4dA1 VAL 94 HG13 0.24 0.01 -0.14 -0.04 0.97 1.05 3a4dA1 VAL 94 HG23 -0.08 -0.02 -0.24 -0.04 0.95 0.57 3a4dA1 PHE 95 H -0.15 0.61 0.37 -0.55 8.34 8.62 3a4dA1 PHE 95 HA 0.08 0.07 0.69 -0.75 4.62 4.71 3a4dA1 PHE 95 HB2 0.07 0.08 0.04 -0.04 3.15 3.29 3a4dA1 PHE 95 HB3 0.07 0.04 -0.19 -0.04 3.06 2.93 3a4dA1 PHE 95 HD2 -0.03 0.08 -0.46 -0.04 7.28 6.83 3a4dA1 PHE 95 HE2 -0.30 -0.00 -0.17 -0.04 7.38 6.86 3a4dA1 PHE 95 HZ -0.10 0.00 -0.16 -0.04 7.32 7.02 3a4dA1 THR 96 H 0.17 0.12 0.17 -0.55 8.28 8.19 3a4dA1 THR 96 HA -0.00 0.24 0.95 -0.75 4.39 4.82 3a4dA1 THR 96 HB 0.09 -0.03 0.13 -0.04 4.32 4.46 3a4dA1 THR 96 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 3a4dA1 ALA 97 H -0.00 0.66 0.37 -0.55 8.40 8.88 3a4dA1 ALA 97 HA 0.05 0.13 0.93 -0.75 4.34 4.69 3a4dA1 ALA 97 HB3 -0.54 0.04 -0.07 -0.04 1.41 0.80 3a4dA1 ASN 98 H 0.24 0.16 0.10 -0.55 8.53 8.49 3a4dA1 ASN 98 HA 0.07 0.28 0.29 -0.75 4.76 4.65 3a4dA1 ASN 98 HB2 -0.15 0.07 -0.22 -0.04 2.88 2.54 3a4dA1 ASN 98 HB3 -0.05 -0.06 -0.08 -0.04 2.79 2.57 3a4dA1 ASN 98 HD21 -1.88 -0.03 -0.16 -0.04 7.03 4.92 3a4dA1 ASN 98 HD22 -0.79 0.21 -0.52 -0.04 7.74 6.59 3a4dA1 ASP 99 H 0.06 0.05 -0.32 -0.55 8.40 7.64 3a4dA1 ASP 99 HA 0.00 0.24 0.71 -0.75 4.63 4.83 3a4dA1 ASP 99 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 3a4dA1 ASP 99 HB3 0.01 0.02 -0.06 -0.04 2.70 2.64 3a4dA1 SER 100 H 0.04 0.06 -0.23 -0.55 8.46 7.79 3a4dA1 SER 100 HA 0.02 0.22 0.83 -0.75 4.49 4.81 3a4dA1 SER 100 HB2 0.03 0.02 0.03 -0.04 3.95 3.98 3a4dA1 SER 100 HB3 0.02 0.01 0.17 -0.04 3.93 4.08 3a4dA1 GLY 101 H 0.02 0.26 -0.44 -0.55 8.43 7.73 3a4dA1 GLY 101 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 3a4dA1 GLY 101 HA3 0.02 0.19 0.71 -0.51 4.01 4.41 3a4dA1 PRO 102 HA 0.05 0.04 0.47 -0.51 4.44 4.50 3a4dA1 PRO 102 HB2 0.07 0.02 -0.01 -0.04 2.28 2.32 3a4dA1 PRO 102 HB3 0.06 0.07 0.12 -0.04 2.02 2.24 3a4dA1 PRO 102 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 3a4dA1 PRO 102 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 3a4dA1 PRO 102 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 3a4dA1 PRO 102 HD3 0.02 0.12 0.17 -0.04 3.65 3.91 3a4dA1 ARG 103 H 0.17 0.17 0.27 -0.55 8.46 8.52 3a4dA1 ARG 103 HA -0.03 0.19 0.81 -0.75 4.34 4.56 3a4dA1 ARG 103 HB2 -0.36 -0.11 0.01 -0.04 1.90 1.40 3a4dA1 ARG 103 HB3 -0.31 0.11 0.12 -0.04 1.80 1.69 3a4dA1 ARG 103 HG2 0.01 0.12 -0.69 -0.04 1.67 1.07 3a4dA1 ARG 103 HG3 -0.02 -0.13 -0.13 -0.04 1.67 1.35 3a4dA1 ARG 103 HD2 -0.10 -0.05 -0.23 -0.04 3.22 2.80 3a4dA1 ARG 103 HD3 -0.05 0.06 -0.01 -0.04 3.22 3.18 3a4dA1 ARG 104 H -0.13 0.63 0.34 -0.55 8.46 8.75 3a4dA1 ARG 104 HA 0.10 0.20 0.91 -0.75 4.34 4.80 3a4dA1 ARG 104 HB2 0.02 0.01 -0.02 -0.04 1.90 1.87 3a4dA1 ARG 104 HB3 -0.05 -0.03 0.12 -0.04 1.80 1.80 3a4dA1 ARG 104 HG2 -0.03 -0.06 -0.39 -0.04 1.67 1.15 3a4dA1 ARG 104 HG3 0.02 0.17 -0.08 -0.04 1.67 1.74 3a4dA1 ARG 104 HD2 -0.01 -0.05 -0.13 -0.04 3.22 2.98 3a4dA1 ARG 104 HD3 -0.01 -0.06 -0.13 -0.04 3.22 2.98 3a4dA1 TYR 105 H 0.18 0.60 0.18 -0.55 8.29 8.71 3a4dA1 TYR 105 HA -0.02 0.17 0.80 -0.75 4.56 4.75 3a4dA1 TYR 105 HB2 0.06 0.02 0.19 -0.04 3.06 3.29 3a4dA1 TYR 105 HB3 -0.11 -0.05 -0.10 -0.04 2.98 2.68 3a4dA1 TYR 105 HD2 0.11 0.15 -0.07 -0.04 7.15 7.30 3a4dA1 TYR 105 HE2 0.08 0.01 -0.01 -0.04 6.85 6.89 3a4dA1 THR 106 H -0.01 0.68 0.34 -0.55 8.28 8.74 3a4dA1 THR 106 HA -0.02 0.26 0.87 -0.75 4.39 4.76 3a4dA1 THR 106 HB -0.02 -0.03 0.18 -0.04 4.32 4.40 3a4dA1 THR 106 HG23 -0.03 -0.02 -0.25 -0.04 1.22 0.88 3a4dA1 ILE 107 H -0.05 0.71 0.28 -0.55 8.25 8.65 3a4dA1 ILE 107 HA -0.07 0.17 0.91 -0.75 4.18 4.44 3a4dA1 ILE 107 HB -0.05 -0.04 0.19 -0.04 1.89 1.95 3a4dA1 ILE 107 HG12 -0.07 0.04 -0.13 -0.04 1.49 1.28 3a4dA1 ILE 107 HG13 -0.06 -0.02 -0.10 -0.04 1.21 1.00 3a4dA1 ILE 107 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3a4dA1 ILE 107 HD13 -0.41 0.01 -0.19 -0.04 0.88 0.25 3a4dA1 ALA 108 H -0.03 0.71 0.35 -0.55 8.40 8.89 3a4dA1 ALA 108 HA -0.04 0.27 1.03 -0.75 4.34 4.85 3a4dA1 ALA 108 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 3a4dA1 ALA 109 H -0.04 0.66 0.47 -0.55 8.40 8.95 3a4dA1 ALA 109 HA 0.03 0.32 0.97 -0.75 4.34 4.91 3a4dA1 ALA 109 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 3a4dA1 LEU 110 H 0.09 0.60 0.33 -0.55 8.37 8.85 3a4dA1 LEU 110 HA 0.04 0.16 1.00 -0.75 4.35 4.79 3a4dA1 LEU 110 HB2 0.04 0.03 -0.13 -0.04 1.64 1.55 3a4dA1 LEU 110 HB3 0.07 -0.07 0.13 -0.04 1.64 1.74 3a4dA1 LEU 110 HG 0.10 -0.01 -0.33 -0.04 1.64 1.35 3a4dA1 LEU 110 HD13 0.06 0.02 -0.15 -0.04 0.93 0.82 3a4dA1 LEU 110 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 3a4dA1 LEU 111 H 0.12 0.61 0.37 -0.55 8.37 8.92 3a4dA1 LEU 111 HA 0.30 0.18 0.76 -0.75 4.35 4.84 3a4dA1 LEU 111 HB2 0.25 -0.06 0.12 -0.04 1.64 1.91 3a4dA1 LEU 111 HB3 0.58 0.07 0.01 -0.04 1.64 2.25 3a4dA1 LEU 111 HG -0.07 0.07 -0.07 -0.04 1.64 1.52 3a4dA1 LEU 111 HD13 -0.41 -0.01 -0.09 -0.04 0.93 0.38 3a4dA1 LEU 111 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.69 3a4dA1 SER 112 H 0.33 0.86 0.51 -0.55 8.46 9.62 3a4dA1 SER 112 HA 0.19 0.09 0.65 -0.75 4.49 4.67 3a4dA1 SER 112 HB2 0.09 -0.03 0.06 -0.04 3.95 4.02 3a4dA1 SER 112 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 3a4dA1 PRO 113 HA -1.18 0.07 0.39 -0.51 4.44 3.22 3a4dA1 PRO 113 HB2 -0.10 0.02 0.06 -0.04 2.28 2.21 3a4dA1 PRO 113 HB3 -0.30 0.07 -0.04 -0.04 2.02 1.71 3a4dA1 PRO 113 HG2 -0.41 0.10 0.04 -0.04 2.03 1.72 3a4dA1 PRO 113 HG3 -1.43 0.06 0.02 -0.04 2.03 0.63 3a4dA1 PRO 113 HD2 -0.27 0.13 0.19 -0.04 3.68 3.68 3a4dA1 PRO 113 HD3 -0.72 0.09 0.17 -0.04 3.65 3.16 3a4dA1 TYR 114 H 0.11 0.13 -0.11 -0.55 8.29 7.87 3a4dA1 TYR 114 HA 0.05 0.12 1.00 -0.75 4.56 4.97 3a4dA1 TYR 114 HB2 -0.10 -0.00 0.08 -0.04 3.06 3.00 3a4dA1 TYR 114 HB3 -0.16 0.03 0.22 -0.04 2.98 3.03 3a4dA1 TYR 114 HD2 -0.23 -0.10 -0.18 -0.04 7.15 6.61 3a4dA1 TYR 114 HE2 -0.02 0.08 -0.02 -0.04 6.85 6.85 3a4dA1 SER 115 H 0.20 0.47 -0.24 -0.55 8.46 8.34 3a4dA1 SER 115 HA 0.14 0.12 0.69 -0.75 4.49 4.68 3a4dA1 SER 115 HB2 0.06 0.09 -0.34 -0.04 3.95 3.72 3a4dA1 SER 115 HB3 0.07 -0.08 -0.09 -0.04 3.93 3.79 3a4dA1 TYR 116 H -0.34 0.29 0.24 -0.55 8.29 7.93 3a4dA1 TYR 116 HA 0.07 0.20 0.29 -0.75 4.56 4.37 3a4dA1 TYR 116 HB2 0.03 0.06 0.13 -0.04 3.06 3.24 3a4dA1 TYR 116 HB3 0.07 -0.00 0.20 -0.04 2.98 3.21 3a4dA1 TYR 116 HD2 -0.20 0.02 -0.33 -0.04 7.15 6.60 3a4dA1 TYR 116 HE2 -0.46 0.03 -0.04 -0.04 6.85 6.34 3a4dA1 SER 117 H 0.18 0.48 0.35 -0.55 8.46 8.93 3a4dA1 SER 117 HA 0.02 0.18 0.77 -0.75 4.49 4.71 3a4dA1 SER 117 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 3a4dA1 SER 117 HB3 0.03 -0.02 -0.11 -0.04 3.93 3.80 3a4dA1 THR 118 H 0.07 0.30 0.21 -0.55 8.28 8.31 3a4dA1 THR 118 HA 0.06 0.31 0.89 -0.75 4.39 4.90 3a4dA1 THR 118 HB 0.14 -0.05 -0.08 -0.04 4.32 4.29 3a4dA1 THR 118 HG23 0.11 -0.01 -0.03 -0.04 1.22 1.25 3a4dA1 THR 119 H 0.01 0.61 0.33 -0.55 8.28 8.68 3a4dA1 THR 119 HA 0.01 0.14 0.90 -0.75 4.39 4.69 3a4dA1 THR 119 HB -0.00 -0.05 0.03 -0.04 4.32 4.25 3a4dA1 THR 119 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 3a4dA1 ALA 120 H -0.02 0.19 0.20 -0.55 8.40 8.23 3a4dA1 ALA 120 HA -0.05 0.37 1.14 -0.75 4.34 5.04 3a4dA1 ALA 120 HB3 -0.06 -0.00 0.02 -0.04 1.41 1.32 3a4dA1 VAL 121 H -0.04 0.65 0.31 -0.55 8.24 8.61 3a4dA1 VAL 121 HA -0.04 0.15 0.93 -0.75 4.13 4.42 3a4dA1 VAL 121 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 3a4dA1 VAL 121 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 3a4dA1 VAL 121 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.70 3a4dA1 VAL 122 H -0.07 0.23 0.14 -0.55 8.24 8.00 3a4dA1 VAL 122 HA -0.26 0.39 1.09 -0.75 4.13 4.61 3a4dA1 VAL 122 HB -0.11 -0.03 0.09 -0.04 2.12 2.04 3a4dA1 VAL 122 HG13 -0.52 0.01 -0.09 -0.04 0.97 0.33 3a4dA1 VAL 122 HG23 -0.06 -0.01 -0.23 -0.04 0.95 0.61 3a4dA1 THR 123 H -0.18 0.62 0.35 -0.55 8.28 8.51 3a4dA1 THR 123 HA -0.07 0.21 1.00 -0.75 4.39 4.78 3a4dA1 THR 123 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 3a4dA1 THR 123 HG23 -0.05 0.01 -0.29 -0.04 1.22 0.86 3a4dA1 ASN 124 H -0.04 0.20 0.13 -0.55 8.53 8.27 3a4dA1 ASN 124 HA -0.04 0.21 0.64 -0.75 4.76 4.81 3a4dA1 ASN 124 HB2 -0.03 -0.01 0.04 -0.04 2.88 2.84 3a4dA1 ASN 124 HB3 -0.02 -0.03 0.19 -0.04 2.79 2.89 3a4dA1 ASN 124 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 3a4dA1 ASN 124 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.65 3a4dA1 PRO 125 HA -0.01 0.05 -0.22 -0.51 4.44 3.76 3a4dA1 PRO 125 HB2 0.02 0.02 0.00 -0.04 2.28 2.27 3a4dA1 PRO 125 HB3 0.02 0.03 -0.07 -0.04 2.02 1.95 3a4dA1 PRO 125 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 3a4dA1 PRO 125 HG3 0.03 0.03 -0.15 -0.04 2.03 1.91 3a4dA1 PRO 125 HD2 -0.01 0.19 0.14 -0.04 3.68 3.96 3a4dA1 PRO 125 HD3 -0.02 0.07 0.27 -0.04 3.65 3.94