============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 17 1.000 1.873 11.894 19.017 -99.200 -91.000 HIS 26 0.900 -10.698 -0.307 31.164 -99.200 -91.000 PHE 33 1.000 3.426 2.892 25.368 -99.200 -91.000 HIS 62 0.900 12.813 -3.012 9.705 -99.200 -91.000 PHE 63 1.000 4.764 -3.041 12.569 -99.200 -91.000 PHE 66 1.000 10.217 -2.558 24.397 -99.200 -91.000 TYR 71 0.840 -3.342 -5.098 34.777 -99.200 -91.000 PHE 73 1.000 -6.816 -2.876 32.625 -99.200 -91.000 HIS 77 0.900 -6.911 -11.800 30.895 -99.200 -91.000 TRP 81 1.040 -1.107 -8.836 20.620 -99.200 -91.000 TRP6 81 1.020 0.066 -10.582 19.540 -99.200 -91.000 PHE 82 1.000 2.203 -2.842 25.953 -99.200 -91.000 TRP 83 1.040 2.574 -4.630 17.467 -99.200 -91.000 TRP6 83 1.020 3.586 -6.504 16.431 -99.200 -91.000 TRP 88 1.040 6.557 8.091 12.012 -99.200 -91.000 TRP6 88 1.020 8.011 7.942 13.871 -99.200 -91.000 TRP 93 1.040 -2.632 14.430 12.661 -99.200 -91.000 TRP6 93 1.020 -4.695 15.587 12.615 -99.200 -91.000 TRP 102 1.040 6.667 14.098 19.159 -99.200 -91.000 TRP6 102 1.020 7.309 11.954 18.391 -99.200 -91.000 PHE 113 1.000 2.295 6.116 29.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a6tA1 LYS 3 HA 0.15 0.15 0.36 -0.75 4.32 4.23 3a6tA1 LYS 3 HB2 0.06 -0.03 0.12 -0.04 1.87 1.98 3a6tA1 LYS 3 HB3 0.10 -0.03 -0.07 -0.04 1.79 1.76 3a6tA1 LYS 3 HG2 0.11 -0.02 0.02 -0.04 1.46 1.53 3a6tA1 LYS 3 HG3 0.05 -0.01 0.06 -0.04 1.46 1.51 3a6tA1 LYS 3 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 3a6tA1 LYS 3 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 3a6tA1 LYS 3 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3a6tA1 LYS 3 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 3a6tA1 LEU 4 H 0.10 0.48 0.40 -0.55 8.37 8.80 3a6tA1 LEU 4 HA 0.06 0.20 1.00 -0.75 4.35 4.86 3a6tA1 LEU 4 HB2 0.05 -0.06 0.06 -0.04 1.64 1.65 3a6tA1 LEU 4 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.58 3a6tA1 LEU 4 HG 0.02 0.07 -0.21 -0.04 1.64 1.47 3a6tA1 LEU 4 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.76 3a6tA1 LEU 4 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 3a6tA1 GLN 5 H 0.08 0.25 0.21 -0.55 8.47 8.46 3a6tA1 GLN 5 HA 0.23 0.18 0.96 -0.75 4.36 4.98 3a6tA1 GLN 5 HB2 0.09 0.03 0.25 -0.04 2.15 2.47 3a6tA1 GLN 5 HB3 0.20 -0.00 0.06 -0.04 2.02 2.24 3a6tA1 GLN 5 HG2 0.14 -0.00 -0.15 -0.04 2.40 2.35 3a6tA1 GLN 5 HG3 0.15 0.01 -0.01 -0.04 2.39 2.50 3a6tA1 GLN 5 HE21 0.19 -0.02 -0.06 -0.04 6.97 7.04 3a6tA1 GLN 5 HE22 0.16 0.02 -0.17 -0.04 7.69 7.66 3a6tA1 ILE 6 H 0.23 0.88 0.37 -0.55 8.25 9.17 3a6tA1 ILE 6 HA 0.07 0.19 1.00 -0.75 4.18 4.69 3a6tA1 ILE 6 HB 0.06 -0.02 -0.01 -0.04 1.89 1.88 3a6tA1 ILE 6 HG12 0.08 -0.04 -0.40 -0.04 1.49 1.09 3a6tA1 ILE 6 HG13 0.06 0.01 -0.21 -0.04 1.21 1.03 3a6tA1 ILE 6 HG23 0.03 -0.01 -0.33 -0.04 0.93 0.58 3a6tA1 ILE 6 HD13 0.03 0.03 -0.28 -0.04 0.88 0.62 3a6tA1 ALA 7 H 0.05 0.73 0.32 -0.55 8.40 8.95 3a6tA1 ALA 7 HA 0.27 0.17 1.09 -0.75 4.34 5.13 3a6tA1 ALA 7 HB3 0.09 -0.01 0.04 -0.04 1.41 1.49 3a6tA1 VAL 8 H 0.19 0.70 0.41 -0.55 8.24 8.98 3a6tA1 VAL 8 HA 0.08 0.25 1.09 -0.75 4.13 4.79 3a6tA1 VAL 8 HB 0.19 0.17 -0.19 -0.04 2.12 2.25 3a6tA1 VAL 8 HG13 0.01 -0.04 -0.40 -0.04 0.97 0.50 3a6tA1 VAL 8 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.63 3a6tA1 GLY 9 H 0.07 0.76 0.24 -0.55 8.43 8.96 3a6tA1 GLY 9 HA2 0.10 0.20 1.11 -0.51 4.01 4.91 3a6tA1 GLY 9 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.78 3a6tA1 ILE 10 H -0.04 0.92 0.35 -0.55 8.25 8.94 3a6tA1 ILE 10 HA -0.22 0.12 0.73 -0.75 4.18 4.06 3a6tA1 ILE 10 HB -0.24 -0.07 0.22 -0.04 1.89 1.75 3a6tA1 ILE 10 HG12 -1.79 0.03 -0.13 -0.04 1.49 -0.44 3a6tA1 ILE 10 HG13 -0.42 -0.02 -0.18 -0.04 1.21 0.54 3a6tA1 ILE 10 HG23 -0.29 0.01 -0.13 -0.04 0.93 0.48 3a6tA1 ILE 10 HD13 -0.45 -0.01 -0.17 -0.04 0.88 0.21 3a6tA1 ILE 11 H -0.00 0.30 0.12 -0.55 8.25 8.12 3a6tA1 ILE 11 HA -0.03 0.28 0.76 -0.75 4.18 4.43 3a6tA1 ILE 11 HB -0.21 -0.08 0.27 -0.04 1.89 1.83 3a6tA1 ILE 11 HG12 -0.34 -0.01 -0.11 -0.04 1.49 0.99 3a6tA1 ILE 11 HG13 -0.12 -0.03 -0.22 -0.04 1.21 0.80 3a6tA1 ILE 11 HG23 -0.91 0.00 -0.16 -0.04 0.93 -0.18 3a6tA1 ILE 11 HD13 -0.26 0.02 0.01 -0.04 0.88 0.61 3a6tA1 ARG 12 H 0.28 0.61 0.33 -0.55 8.46 9.13 3a6tA1 ARG 12 HA 0.41 0.32 1.11 -0.75 4.34 5.43 3a6tA1 ARG 12 HB2 0.12 -0.07 -0.12 -0.04 1.90 1.79 3a6tA1 ARG 12 HB3 0.18 -0.00 0.09 -0.04 1.80 2.03 3a6tA1 ARG 12 HG2 0.15 0.07 -0.14 -0.04 1.67 1.70 3a6tA1 ARG 12 HG3 0.19 -0.02 -0.01 -0.04 1.67 1.79 3a6tA1 ARG 12 HD2 0.08 -0.08 -0.06 -0.04 3.22 3.12 3a6tA1 ARG 12 HD3 0.05 -0.02 -0.12 -0.04 3.22 3.09 3a6tA1 ASN 13 H 0.45 0.41 0.28 -0.55 8.53 9.11 3a6tA1 ASN 13 HA 0.33 0.26 0.73 -0.75 4.76 5.33 3a6tA1 ASN 13 HB2 -0.16 -0.06 0.19 -0.04 2.88 2.81 3a6tA1 ASN 13 HB3 -0.34 0.10 0.05 -0.04 2.79 2.56 3a6tA1 ASN 13 HD21 -0.39 0.01 -0.08 -0.04 7.03 6.52 3a6tA1 ASN 13 HD22 -1.43 0.09 -0.04 -0.04 7.74 6.32 3a6tA1 GLU 14 H -0.04 0.18 0.18 -0.55 8.60 8.37 3a6tA1 GLU 14 HA 0.02 0.18 0.48 -0.75 4.29 4.21 3a6tA1 GLU 14 HB2 -0.02 0.03 0.16 -0.04 2.09 2.21 3a6tA1 GLU 14 HB3 -0.04 0.06 0.15 -0.04 1.99 2.13 3a6tA1 GLU 14 HG2 -0.08 -0.03 0.13 -0.04 2.34 2.31 3a6tA1 GLU 14 HG3 -0.06 0.00 -0.10 -0.04 2.34 2.15 3a6tA1 ASN 15 H -0.03 0.00 -0.42 -0.55 8.53 7.53 3a6tA1 ASN 15 HA -0.00 0.25 0.78 -0.75 4.76 5.04 3a6tA1 ASN 15 HB2 -0.07 -0.05 0.01 -0.04 2.88 2.73 3a6tA1 ASN 15 HB3 -0.01 0.03 0.13 -0.04 2.79 2.90 3a6tA1 ASN 15 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.93 3a6tA1 ASN 15 HD22 -0.07 -0.00 -0.02 -0.04 7.74 7.61 3a6tA1 ASN 16 H 0.06 0.35 -0.41 -0.55 8.53 7.97 3a6tA1 ASN 16 HA 0.09 0.12 0.27 -0.75 4.76 4.48 3a6tA1 ASN 16 HB2 0.04 0.05 -0.15 -0.04 2.88 2.78 3a6tA1 ASN 16 HB3 0.05 0.09 0.10 -0.04 2.79 2.99 3a6tA1 ASN 16 HD21 0.04 0.03 0.06 -0.04 7.03 7.12 3a6tA1 ASN 16 HD22 0.05 -0.04 0.13 -0.04 7.74 7.84 3a6tA1 GLU 17 H 0.15 0.03 -0.19 -0.55 8.60 8.04 3a6tA1 GLU 17 HA 0.21 0.19 0.77 -0.75 4.29 4.71 3a6tA1 GLU 17 HB2 0.17 -0.11 -0.10 -0.04 2.09 2.00 3a6tA1 GLU 17 HB3 0.45 -0.01 -0.22 -0.04 1.99 2.17 3a6tA1 GLU 17 HG2 0.15 -0.05 -0.29 -0.04 2.34 2.11 3a6tA1 GLU 17 HG3 0.09 0.21 -0.41 -0.04 2.34 2.20 3a6tA1 ILE 18 H 0.27 0.75 0.29 -0.55 8.25 9.01 3a6tA1 ILE 18 HA 0.33 0.43 1.08 -0.75 4.18 5.27 3a6tA1 ILE 18 HB 0.17 -0.00 -0.01 -0.04 1.89 2.02 3a6tA1 ILE 18 HG12 0.16 -0.03 -0.22 -0.04 1.49 1.35 3a6tA1 ILE 18 HG13 0.13 0.00 -0.14 -0.04 1.21 1.17 3a6tA1 ILE 18 HG23 0.21 0.02 -0.17 -0.04 0.93 0.94 3a6tA1 ILE 18 HD13 0.12 0.02 -0.33 -0.04 0.88 0.64 3a6tA1 PHE 19 H -0.11 0.53 0.29 -0.55 8.34 8.50 3a6tA1 PHE 19 HA -0.83 0.10 0.57 -0.75 4.62 3.71 3a6tA1 PHE 19 HB2 -1.78 -0.01 0.04 -0.04 3.15 1.36 3a6tA1 PHE 19 HB3 -0.62 -0.03 0.19 -0.04 3.06 2.56 3a6tA1 PHE 19 HD2 -1.24 -0.04 -0.21 -0.04 7.28 5.74 3a6tA1 PHE 19 HE2 -0.23 0.04 -0.27 -0.04 7.38 6.88 3a6tA1 PHE 19 HZ -0.12 -0.06 -0.40 -0.04 7.32 6.70 3a6tA1 ILE 20 H -0.64 0.69 0.39 -0.55 8.25 8.14 3a6tA1 ILE 20 HA -0.15 0.24 1.05 -0.75 4.18 4.57 3a6tA1 ILE 20 HB -0.20 0.00 0.07 -0.04 1.89 1.73 3a6tA1 ILE 20 HG12 -0.00 0.06 -0.35 -0.04 1.49 1.15 3a6tA1 ILE 20 HG13 0.13 -0.05 -0.12 -0.04 1.21 1.13 3a6tA1 ILE 20 HG23 -0.24 0.05 -0.07 -0.04 0.93 0.63 3a6tA1 ILE 20 HD13 0.21 0.03 -0.23 -0.04 0.88 0.84 3a6tA1 THR 21 H -0.17 0.45 0.30 -0.55 8.28 8.30 3a6tA1 THR 21 HA -0.27 0.30 1.07 -0.75 4.39 4.73 3a6tA1 THR 21 HB -0.12 0.06 0.04 -0.04 4.32 4.26 3a6tA1 THR 21 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 3a6tA1 ARG 22 H -0.15 0.42 0.20 -0.55 8.46 8.38 3a6tA1 ARG 22 HA -0.19 0.29 0.98 -0.75 4.34 4.66 3a6tA1 ARG 22 HB2 -0.16 -0.06 -0.13 -0.04 1.90 1.50 3a6tA1 ARG 22 HB3 -0.12 -0.08 0.05 -0.04 1.80 1.61 3a6tA1 ARG 22 HG2 -0.12 0.10 -0.27 -0.04 1.67 1.35 3a6tA1 ARG 22 HG3 -0.17 0.12 -0.36 -0.04 1.67 1.22 3a6tA1 ARG 22 HD2 -0.09 -0.10 -0.06 -0.04 3.22 2.93 3a6tA1 ARG 22 HD3 -0.10 0.03 -0.02 -0.04 3.22 3.10 3a6tA1 ARG 23 H -0.14 0.79 0.12 -0.55 8.46 8.69 3a6tA1 ARG 23 HA -0.08 -0.00 0.47 -0.75 4.34 3.97 3a6tA1 ARG 23 HB2 -0.10 0.04 0.09 -0.04 1.90 1.88 3a6tA1 ARG 23 HB3 -0.07 -0.05 -0.00 -0.04 1.80 1.63 3a6tA1 ARG 23 HG2 -0.07 -0.09 -0.08 -0.04 1.67 1.38 3a6tA1 ARG 23 HG3 -0.11 0.12 -0.10 -0.04 1.67 1.55 3a6tA1 ARG 23 HD2 -0.05 -0.11 -0.10 -0.04 3.22 2.92 3a6tA1 ARG 23 HD3 -0.09 0.14 -0.00 -0.04 3.22 3.22 3a6tA1 ALA 24 H -0.06 0.09 0.16 -0.55 8.40 8.04 3a6tA1 ALA 24 HA -0.06 0.14 0.44 -0.75 4.34 4.10 3a6tA1 ALA 24 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3a6tA1 ALA 25 H -0.04 0.18 0.19 -0.55 8.40 8.19 3a6tA1 ALA 25 HA -0.05 0.10 0.42 -0.75 4.34 4.05 3a6tA1 ALA 25 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 3a6tA1 ASP 26 H -0.03 -0.00 -0.31 -0.55 8.40 7.50 3a6tA1 ASP 26 HA -0.03 0.25 0.83 -0.75 4.63 4.93 3a6tA1 ASP 26 HB2 -0.02 0.02 0.15 -0.04 2.71 2.82 3a6tA1 ASP 26 HB3 -0.02 -0.00 -0.00 -0.04 2.70 2.63 3a6tA1 ALA 27 H -0.04 0.35 -0.39 -0.55 8.40 7.76 3a6tA1 ALA 27 HA -0.01 0.15 0.79 -0.75 4.34 4.51 3a6tA1 ALA 27 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.33 3a6tA1 HIS 28 H 0.05 0.08 0.08 -0.55 8.41 8.08 3a6tA1 HIS 28 HA -0.09 0.04 0.42 -0.75 4.63 4.24 3a6tA1 HIS 28 HB2 -0.10 0.02 0.08 -0.04 3.26 3.23 3a6tA1 HIS 28 HB3 -0.13 0.00 0.04 -0.04 3.20 3.07 3a6tA1 HIS 28 HD2 -0.12 0.03 0.01 -0.04 6.97 6.85 3a6tA1 HIS 28 HE1 -2.09 -0.02 -0.06 -0.04 7.75 5.54 3a6tA1 MET 29 H -0.62 0.08 0.14 -0.55 8.47 7.52 3a6tA1 MET 29 HA -0.28 0.02 0.31 -0.75 4.52 3.81 3a6tA1 MET 29 HB2 -0.21 0.15 -0.23 -0.04 2.15 1.82 3a6tA1 MET 29 HB3 -0.16 0.04 0.16 -0.04 2.03 2.03 3a6tA1 MET 29 HG2 -1.00 -0.08 -0.09 -0.04 2.63 1.42 3a6tA1 MET 29 HG3 -0.24 -0.03 -0.04 -0.04 2.56 2.20 3a6tA1 MET 29 HE3 -0.20 -0.01 0.06 -0.04 2.10 1.91 3a6tA1 ALA 30 H -0.14 0.02 -0.13 -0.55 8.40 7.61 3a6tA1 ALA 30 HA -0.08 0.14 0.19 -0.75 4.34 3.84 3a6tA1 ALA 30 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.35 3a6tA1 ASN 31 H -0.08 0.34 -0.23 -0.55 8.53 8.02 3a6tA1 ASN 31 HA -0.09 0.15 0.29 -0.75 4.76 4.35 3a6tA1 ASN 31 HB2 -0.07 0.21 -0.09 -0.04 2.88 2.88 3a6tA1 ASN 31 HB3 -0.08 -0.05 0.12 -0.04 2.79 2.74 3a6tA1 ASN 31 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 3a6tA1 ASN 31 HD22 -0.05 0.05 -0.14 -0.04 7.74 7.56 3a6tA1 LYS 32 H -0.12 0.29 -0.56 -0.55 8.42 7.48 3a6tA1 LYS 32 HA -0.17 0.16 0.64 -0.75 4.32 4.20 3a6tA1 LYS 32 HB2 -0.12 0.04 0.05 -0.04 1.87 1.79 3a6tA1 LYS 32 HB3 -0.14 0.05 0.06 -0.04 1.79 1.72 3a6tA1 LYS 32 HG2 -0.10 0.13 -0.26 -0.04 1.46 1.19 3a6tA1 LYS 32 HG3 -0.08 -0.20 -0.14 -0.04 1.46 1.00 3a6tA1 LYS 32 HD2 -0.07 0.04 -0.46 -0.04 1.69 1.16 3a6tA1 LYS 32 HD3 -0.10 0.06 -0.12 -0.04 1.68 1.47 3a6tA1 LYS 32 HE2 -0.04 0.06 -0.08 -0.04 2.99 2.89 3a6tA1 LYS 32 HE3 -0.06 -0.01 -0.10 -0.04 2.99 2.78 3a6tA1 LEU 33 H -0.45 0.68 0.35 -0.55 8.37 8.41 3a6tA1 LEU 33 HA -0.40 0.18 0.68 -0.75 4.35 4.06 3a6tA1 LEU 33 HB2 -1.69 -0.05 -0.13 -0.04 1.64 -0.28 3a6tA1 LEU 33 HB3 -1.01 -0.04 -0.02 -0.04 1.64 0.53 3a6tA1 LEU 33 HG -0.40 0.07 0.04 -0.04 1.64 1.32 3a6tA1 LEU 33 HD13 -0.32 -0.03 -0.07 -0.04 0.93 0.47 3a6tA1 LEU 33 HD23 -0.27 -0.00 -0.16 -0.04 0.89 0.42 3a6tA1 GLU 34 H -0.31 0.54 0.32 -0.55 8.60 8.61 3a6tA1 GLU 34 HA -0.05 0.04 0.60 -0.75 4.29 4.13 3a6tA1 GLU 34 HB2 0.00 -0.02 -0.01 -0.04 2.09 2.02 3a6tA1 GLU 34 HB3 -0.08 0.10 -0.36 -0.04 1.99 1.61 3a6tA1 GLU 34 HG2 -0.12 0.08 -0.31 -0.04 2.34 1.95 3a6tA1 GLU 34 HG3 -0.07 -0.10 -0.44 -0.04 2.34 1.69 3a6tA1 PHE 35 H 0.07 0.11 0.08 -0.55 8.34 8.04 3a6tA1 PHE 35 HA 0.07 0.21 0.77 -0.75 4.62 4.92 3a6tA1 PHE 35 HB2 0.15 -0.11 -0.03 -0.04 3.15 3.12 3a6tA1 PHE 35 HB3 0.10 0.28 -0.10 -0.04 3.06 3.30 3a6tA1 PHE 35 HD2 0.27 0.05 -0.06 -0.04 7.28 7.50 3a6tA1 PHE 35 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.16 3a6tA1 PHE 35 HZ -0.23 0.01 -0.18 -0.04 7.32 6.87 3a6tA1 PRO 36 HA 0.02 0.04 0.42 -0.51 4.44 4.40 3a6tA1 PRO 36 HB2 -0.02 -0.04 0.09 -0.04 2.28 2.26 3a6tA1 PRO 36 HB3 -0.03 0.02 0.05 -0.04 2.02 2.01 3a6tA1 PRO 36 HG2 0.10 0.03 0.04 -0.04 2.03 2.16 3a6tA1 PRO 36 HG3 0.04 0.02 0.00 -0.04 2.03 2.06 3a6tA1 PRO 36 HD2 0.11 0.18 0.36 -0.04 3.68 4.29 3a6tA1 PRO 36 HD3 0.11 0.24 0.40 -0.04 3.65 4.36 3a6tA1 GLY 37 H -0.00 0.27 0.26 -0.55 8.43 8.42 3a6tA1 GLY 37 HA2 -0.01 -0.00 0.42 -0.51 4.01 3.91 3a6tA1 GLY 37 HA3 0.04 0.09 0.58 -0.51 4.01 4.21 3a6tA1 GLY 38 H 0.01 0.62 0.35 -0.55 8.43 8.86 3a6tA1 GLY 38 HA2 -0.00 0.06 0.43 -0.51 4.01 3.99 3a6tA1 GLY 38 HA3 -0.02 0.07 0.41 -0.51 4.01 3.96 3a6tA1 LYS 39 H -0.01 0.13 0.16 -0.55 8.42 8.14 3a6tA1 LYS 39 HA 0.02 0.18 0.63 -0.75 4.32 4.39 3a6tA1 LYS 39 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 3a6tA1 LYS 39 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 3a6tA1 LYS 39 HG2 0.00 0.09 -0.40 -0.04 1.46 1.11 3a6tA1 LYS 39 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 3a6tA1 LYS 39 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3a6tA1 LYS 39 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 3a6tA1 LYS 39 HE2 0.02 0.01 0.08 -0.04 2.99 3.05 3a6tA1 LYS 39 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 3a6tA1 ILE 40 H 0.01 0.72 0.40 -0.55 8.25 8.83 3a6tA1 ILE 40 HA -0.06 -0.01 0.55 -0.75 4.18 3.91 3a6tA1 ILE 40 HB -0.03 -0.02 0.15 -0.04 1.89 1.95 3a6tA1 ILE 40 HG12 -0.15 -0.05 -0.05 -0.04 1.49 1.21 3a6tA1 ILE 40 HG13 -0.04 0.03 -0.10 -0.04 1.21 1.05 3a6tA1 ILE 40 HG23 -0.12 0.01 -0.24 -0.04 0.93 0.54 3a6tA1 ILE 40 HD13 -0.41 -0.02 -0.14 -0.04 0.88 0.27 3a6tA1 GLU 41 H -0.04 0.09 0.13 -0.55 8.60 8.23 3a6tA1 GLU 41 HA -0.01 0.12 0.56 -0.75 4.29 4.20 3a6tA1 GLU 41 HB2 -0.03 0.02 -0.01 -0.04 2.09 2.04 3a6tA1 GLU 41 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 3a6tA1 GLU 41 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.22 3a6tA1 GLU 41 HG3 -0.03 0.03 0.08 -0.04 2.34 2.38 3a6tA1 MET 42 H -0.01 0.11 0.16 -0.55 8.47 8.18 3a6tA1 MET 42 HA -0.01 0.05 0.48 -0.75 4.52 4.29 3a6tA1 MET 42 HB2 0.00 0.04 0.16 -0.04 2.15 2.30 3a6tA1 MET 42 HB3 -0.00 0.00 0.13 -0.04 2.03 2.11 3a6tA1 MET 42 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 3a6tA1 MET 42 HG3 -0.00 0.02 -0.14 -0.04 2.56 2.39 3a6tA1 MET 42 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 3a6tA1 GLY 43 H -0.01 0.13 0.18 -0.55 8.43 8.18 3a6tA1 GLY 43 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.80 3a6tA1 GLY 43 HA3 -0.01 0.10 0.47 -0.51 4.01 4.06 3a6tA1 GLU 44 H -0.03 0.40 -0.23 -0.55 8.60 8.19 3a6tA1 GLU 44 HA -0.04 0.10 0.86 -0.75 4.29 4.45 3a6tA1 GLU 44 HB2 -0.04 0.05 -0.18 -0.04 2.09 1.87 3a6tA1 GLU 44 HB3 -0.05 0.20 -0.04 -0.04 1.99 2.06 3a6tA1 GLU 44 HG2 -0.09 0.12 -0.25 -0.04 2.34 2.08 3a6tA1 GLU 44 HG3 -0.07 -0.09 -0.06 -0.04 2.34 2.09 3a6tA1 THR 45 H -0.07 0.09 0.14 -0.55 8.28 7.89 3a6tA1 THR 45 HA -0.10 0.27 0.67 -0.75 4.39 4.47 3a6tA1 THR 45 HB -0.08 0.05 0.16 -0.04 4.32 4.41 3a6tA1 THR 45 HG23 -0.03 0.05 0.01 -0.04 1.22 1.20 3a6tA1 PRO 46 HA -0.30 0.11 0.47 -0.51 4.44 4.21 3a6tA1 PRO 46 HB2 -0.24 0.06 -0.03 -0.04 2.28 2.02 3a6tA1 PRO 46 HB3 -1.48 0.09 0.07 -0.04 2.02 0.65 3a6tA1 PRO 46 HG2 -0.23 -0.01 0.09 -0.04 2.03 1.84 3a6tA1 PRO 46 HG3 -1.17 0.11 0.06 -0.04 2.03 0.99 3a6tA1 PRO 46 HD2 -0.18 0.09 0.25 -0.04 3.68 3.80 3a6tA1 PRO 46 HD3 -0.35 0.23 0.14 -0.04 3.65 3.63 3a6tA1 GLU 47 H -0.15 0.13 -0.20 -0.55 8.60 7.83 3a6tA1 GLU 47 HA -0.77 0.13 0.40 -0.75 4.29 3.30 3a6tA1 GLU 47 HB2 -0.12 -0.05 0.03 -0.04 2.09 1.91 3a6tA1 GLU 47 HB3 -0.14 0.07 -0.04 -0.04 1.99 1.83 3a6tA1 GLU 47 HG2 -0.15 0.07 -0.02 -0.04 2.34 2.20 3a6tA1 GLU 47 HG3 -0.44 0.02 -0.05 -0.04 2.34 1.83 3a6tA1 GLN 48 H -0.13 0.03 -0.23 -0.55 8.47 7.59 3a6tA1 GLN 48 HA -0.08 0.11 0.46 -0.75 4.36 4.10 3a6tA1 GLN 48 HB2 -0.08 -0.00 0.13 -0.04 2.15 2.15 3a6tA1 GLN 48 HB3 -0.06 0.06 0.05 -0.04 2.02 2.03 3a6tA1 GLN 48 HG2 -0.04 0.07 0.03 -0.04 2.40 2.42 3a6tA1 GLN 48 HG3 -0.06 -0.10 0.05 -0.04 2.39 2.24 3a6tA1 GLN 48 HE21 -0.02 0.06 0.04 -0.04 6.97 7.01 3a6tA1 GLN 48 HE22 -0.03 0.01 0.02 -0.04 7.69 7.66 3a6tA1 ALA 49 H -0.16 0.47 -0.26 -0.55 8.40 7.91 3a6tA1 ALA 49 HA -0.10 0.04 0.39 -0.75 4.34 3.92 3a6tA1 ALA 49 HB3 -0.11 0.05 0.04 -0.04 1.41 1.34 3a6tA1 VAL 50 H -0.30 0.46 -0.17 -0.55 8.24 7.68 3a6tA1 VAL 50 HA -0.14 0.07 0.27 -0.75 4.13 3.57 3a6tA1 VAL 50 HB -0.45 0.03 0.03 -0.04 2.12 1.69 3a6tA1 VAL 50 HG13 -1.11 0.05 -0.08 -0.04 0.97 -0.21 3a6tA1 VAL 50 HG23 -0.17 -0.01 -0.24 -0.04 0.95 0.49 3a6tA1 VAL 51 H -0.28 0.29 -0.38 -0.55 8.24 7.32 3a6tA1 VAL 51 HA -0.22 0.06 0.45 -0.75 4.13 3.67 3a6tA1 VAL 51 HB -0.10 0.07 0.17 -0.04 2.12 2.22 3a6tA1 VAL 51 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 3a6tA1 VAL 51 HG23 -0.08 0.04 0.05 -0.04 0.95 0.91 3a6tA1 ARG 52 H -0.11 0.56 -0.05 -0.55 8.46 8.31 3a6tA1 ARG 52 HA -0.06 0.02 0.42 -0.75 4.34 3.97 3a6tA1 ARG 52 HB2 -0.06 -0.00 0.11 -0.04 1.90 1.91 3a6tA1 ARG 52 HB3 -0.07 0.07 0.17 -0.04 1.80 1.93 3a6tA1 ARG 52 HG2 -0.05 -0.00 -0.25 -0.04 1.67 1.32 3a6tA1 ARG 52 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 3a6tA1 ARG 52 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3a6tA1 ARG 52 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 3a6tA1 GLU 53 H -0.09 0.74 -0.09 -0.55 8.60 8.61 3a6tA1 GLU 53 HA -0.07 0.00 0.38 -0.75 4.29 3.85 3a6tA1 GLU 53 HB2 -0.08 0.10 0.08 -0.04 2.09 2.15 3a6tA1 GLU 53 HB3 -0.05 -0.09 -0.14 -0.04 1.99 1.67 3a6tA1 GLU 53 HG2 -0.06 0.09 0.01 -0.04 2.34 2.34 3a6tA1 GLU 53 HG3 -0.04 -0.01 -0.07 -0.04 2.34 2.18 3a6tA1 LEU 54 H -0.12 0.58 -0.20 -0.55 8.37 8.08 3a6tA1 LEU 54 HA -0.12 -0.04 0.49 -0.75 4.35 3.94 3a6tA1 LEU 54 HB2 -0.15 0.21 0.17 -0.04 1.64 1.83 3a6tA1 LEU 54 HB3 -0.15 0.04 -0.05 -0.04 1.64 1.44 3a6tA1 LEU 54 HG -0.16 -0.05 0.01 -0.04 1.64 1.40 3a6tA1 LEU 54 HD13 -0.09 0.02 -0.10 -0.04 0.93 0.72 3a6tA1 LEU 54 HD23 -0.19 -0.02 -0.09 -0.04 0.89 0.55 3a6tA1 GLN 55 H -0.08 0.47 -0.16 -0.55 8.47 8.15 3a6tA1 GLN 55 HA -0.04 -0.01 0.43 -0.75 4.36 3.99 3a6tA1 GLN 55 HB2 -0.04 0.09 0.17 -0.04 2.15 2.32 3a6tA1 GLN 55 HB3 -0.01 -0.08 -0.03 -0.04 2.02 1.86 3a6tA1 GLN 55 HG2 -0.00 -0.07 -0.15 -0.04 2.40 2.14 3a6tA1 GLN 55 HG3 -0.04 0.31 0.18 -0.04 2.39 2.79 3a6tA1 GLN 55 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.82 3a6tA1 GLN 55 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 3a6tA1 GLU 56 H -0.07 0.53 -0.13 -0.55 8.60 8.39 3a6tA1 GLU 56 HA -0.06 0.04 0.45 -0.75 4.29 3.96 3a6tA1 GLU 56 HB2 -0.07 0.07 0.19 -0.04 2.09 2.24 3a6tA1 GLU 56 HB3 -0.07 -0.04 -0.04 -0.04 1.99 1.79 3a6tA1 GLU 56 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 3a6tA1 GLU 56 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 3a6tA1 GLU 57 H -0.11 0.69 0.03 -0.55 8.60 8.67 3a6tA1 GLU 57 HA -0.17 0.07 0.62 -0.75 4.29 4.06 3a6tA1 GLU 57 HB2 -0.10 0.07 0.15 -0.04 2.09 2.17 3a6tA1 GLU 57 HB3 -0.10 -0.06 0.03 -0.04 1.99 1.81 3a6tA1 GLU 57 HG2 -0.09 -0.03 -0.00 -0.04 2.34 2.17 3a6tA1 GLU 57 HG3 -0.07 0.09 0.08 -0.04 2.34 2.39 3a6tA1 VAL 58 H -0.17 0.50 0.07 -0.55 8.24 8.09 3a6tA1 VAL 58 HA -0.42 0.31 1.23 -0.75 4.13 4.50 3a6tA1 VAL 58 HB -0.46 -0.17 0.22 -0.04 2.12 1.67 3a6tA1 VAL 58 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 3a6tA1 VAL 58 HG23 -0.26 -0.01 -0.02 -0.04 0.95 0.61 3a6tA1 GLY 59 H -0.14 0.26 -0.06 -0.55 8.43 7.95 3a6tA1 GLY 59 HA2 0.05 0.17 0.38 -0.51 4.01 4.10 3a6tA1 GLY 59 HA3 0.24 0.01 0.39 -0.51 4.01 4.15 3a6tA1 ILE 60 H -0.08 0.27 -0.21 -0.55 8.25 7.69 3a6tA1 ILE 60 HA 0.10 0.31 0.93 -0.75 4.18 4.77 3a6tA1 ILE 60 HB 0.06 0.03 -0.22 -0.04 1.89 1.72 3a6tA1 ILE 60 HG12 -0.26 -0.02 -0.20 -0.04 1.49 0.97 3a6tA1 ILE 60 HG13 -0.16 -0.04 -0.51 -0.04 1.21 0.46 3a6tA1 ILE 60 HG23 -0.15 -0.00 -0.60 -0.04 0.93 0.13 3a6tA1 ILE 60 HD13 -0.77 -0.01 -0.23 -0.04 0.88 -0.17 3a6tA1 THR 61 H 0.16 0.50 0.19 -0.55 8.28 8.58 3a6tA1 THR 61 HA 0.01 0.25 0.93 -0.75 4.39 4.82 3a6tA1 THR 61 HB 0.10 -0.11 0.18 -0.04 4.32 4.44 3a6tA1 THR 61 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 3a6tA1 PRO 62 HA 0.20 0.14 0.49 -0.51 4.44 4.77 3a6tA1 PRO 62 HB2 -0.46 -0.05 -0.06 -0.04 2.28 1.67 3a6tA1 PRO 62 HB3 -0.27 0.02 -0.03 -0.04 2.02 1.69 3a6tA1 PRO 62 HG2 -0.32 0.06 -0.13 -0.04 2.03 1.60 3a6tA1 PRO 62 HG3 -0.16 0.05 -0.08 -0.04 2.03 1.80 3a6tA1 PRO 62 HD2 -0.09 0.01 0.23 -0.04 3.68 3.79 3a6tA1 PRO 62 HD3 -0.07 0.39 0.16 -0.04 3.65 4.09 3a6tA1 GLN 63 H 0.32 0.69 0.28 -0.55 8.47 9.21 3a6tA1 GLN 63 HA 0.26 0.11 0.85 -0.75 4.36 4.82 3a6tA1 GLN 63 HB2 0.16 -0.03 -0.20 -0.04 2.15 2.05 3a6tA1 GLN 63 HB3 0.13 -0.03 -0.05 -0.04 2.02 2.03 3a6tA1 GLN 63 HG2 0.11 0.02 -0.17 -0.04 2.40 2.32 3a6tA1 GLN 63 HG3 0.17 0.17 -0.37 -0.04 2.39 2.32 3a6tA1 GLN 63 HE21 0.04 -0.00 -0.11 -0.04 6.97 6.85 3a6tA1 GLN 63 HE22 0.07 0.02 -0.08 -0.04 7.69 7.66 3a6tA1 HIS 64 H 0.14 0.12 0.10 -0.55 8.41 8.23 3a6tA1 HIS 64 HA -0.07 0.02 0.37 -0.75 4.63 4.19 3a6tA1 HIS 64 HB2 0.03 -0.04 -0.04 -0.04 3.26 3.16 3a6tA1 HIS 64 HB3 0.07 0.12 -0.06 -0.04 3.20 3.28 3a6tA1 HIS 64 HD2 0.04 0.00 0.05 -0.04 6.97 7.02 3a6tA1 HIS 64 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 3a6tA1 PHE 65 H -0.45 -0.01 -0.12 -0.55 8.34 7.22 3a6tA1 PHE 65 HA 0.07 0.26 0.97 -0.75 4.62 5.16 3a6tA1 PHE 65 HB2 0.21 0.07 -0.03 -0.04 3.15 3.37 3a6tA1 PHE 65 HB3 0.11 -0.03 -0.05 -0.04 3.06 3.05 3a6tA1 PHE 65 HD2 0.10 -0.02 -0.41 -0.04 7.28 6.91 3a6tA1 PHE 65 HE2 -0.82 0.02 -0.12 -0.04 7.38 6.42 3a6tA1 PHE 65 HZ -0.40 0.04 -0.03 -0.04 7.32 6.89 3a6tA1 SER 66 H 0.41 0.47 0.32 -0.55 8.46 9.11 3a6tA1 SER 66 HA 0.30 0.15 0.86 -0.75 4.49 5.05 3a6tA1 SER 66 HB2 0.14 0.03 0.03 -0.04 3.95 4.11 3a6tA1 SER 66 HB3 0.07 0.06 -0.12 -0.04 3.93 3.89 3a6tA1 LEU 67 H 0.21 0.18 0.11 -0.55 8.37 8.32 3a6tA1 LEU 67 HA -0.38 0.09 0.65 -0.75 4.35 3.95 3a6tA1 LEU 67 HB2 -0.47 -0.04 0.05 -0.04 1.64 1.13 3a6tA1 LEU 67 HB3 -0.11 0.02 0.14 -0.04 1.64 1.66 3a6tA1 LEU 67 HG -0.29 -0.00 -0.35 -0.04 1.64 0.97 3a6tA1 LEU 67 HD13 -1.05 0.03 -0.13 -0.04 0.93 -0.27 3a6tA1 LEU 67 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.58 3a6tA1 PHE 68 H 0.13 0.49 0.50 -0.55 8.34 8.91 3a6tA1 PHE 68 HA -0.03 0.08 0.52 -0.75 4.62 4.44 3a6tA1 PHE 68 HB2 0.01 -0.10 0.07 -0.04 3.15 3.09 3a6tA1 PHE 68 HB3 -0.04 0.05 0.03 -0.04 3.06 3.07 3a6tA1 PHE 68 HD2 -0.09 -0.03 -0.08 -0.04 7.28 7.04 3a6tA1 PHE 68 HE2 -0.08 0.05 -0.07 -0.04 7.38 7.25 3a6tA1 PHE 68 HZ -0.05 0.09 -0.46 -0.04 7.32 6.86 3a6tA1 GLU 69 H 0.01 0.41 0.20 -0.55 8.60 8.68 3a6tA1 GLU 69 HA -0.19 0.12 0.51 -0.75 4.29 3.98 3a6tA1 GLU 69 HB2 -0.33 0.18 -0.23 -0.04 2.09 1.68 3a6tA1 GLU 69 HB3 -0.06 -0.09 -0.11 -0.04 1.99 1.69 3a6tA1 GLU 69 HG2 -0.19 -0.06 -0.18 -0.04 2.34 1.87 3a6tA1 GLU 69 HG3 -0.06 0.00 -0.27 -0.04 2.34 1.97 3a6tA1 LYS 70 H -0.17 0.32 0.15 -0.55 8.42 8.17 3a6tA1 LYS 70 HA -0.26 0.35 1.04 -0.75 4.32 4.69 3a6tA1 LYS 70 HB2 -0.60 -0.04 -0.02 -0.04 1.87 1.16 3a6tA1 LYS 70 HB3 -0.40 -0.02 0.12 -0.04 1.79 1.45 3a6tA1 LYS 70 HG2 -0.58 0.02 -0.22 -0.04 1.46 0.63 3a6tA1 LYS 70 HG3 -1.40 0.04 -0.02 -0.04 1.46 0.03 3a6tA1 LYS 70 HD2 -1.89 -0.04 -0.04 -0.04 1.69 -0.32 3a6tA1 LYS 70 HD3 -0.61 -0.01 -0.05 -0.04 1.68 0.97 3a6tA1 LYS 70 HE2 -0.47 0.01 -0.10 -0.04 2.99 2.38 3a6tA1 LYS 70 HE3 -1.13 -0.01 -0.09 -0.04 2.99 1.72 3a6tA1 LEU 71 H -0.09 0.55 0.34 -0.55 8.37 8.62 3a6tA1 LEU 71 HA -0.09 0.14 0.76 -0.75 4.35 4.42 3a6tA1 LEU 71 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 3a6tA1 LEU 71 HB3 -0.02 0.05 -0.13 -0.04 1.64 1.49 3a6tA1 LEU 71 HG 0.33 -0.06 -0.08 -0.04 1.64 1.79 3a6tA1 LEU 71 HD13 0.16 -0.00 -0.35 -0.04 0.93 0.70 3a6tA1 LEU 71 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 3a6tA1 GLU 72 H -0.02 0.23 0.24 -0.55 8.60 8.50 3a6tA1 GLU 72 HA -0.08 0.29 1.19 -0.75 4.29 4.94 3a6tA1 GLU 72 HB2 0.02 -0.02 0.12 -0.04 2.09 2.16 3a6tA1 GLU 72 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.97 3a6tA1 GLU 72 HG2 0.01 0.04 -0.03 -0.04 2.34 2.31 3a6tA1 GLU 72 HG3 -0.04 -0.07 -0.25 -0.04 2.34 1.93 3a6tA1 TYR 73 H -0.18 0.68 0.38 -0.55 8.29 8.61 3a6tA1 TYR 73 HA -0.16 0.16 0.87 -0.75 4.56 4.68 3a6tA1 TYR 73 HB2 -0.14 0.05 -0.16 -0.04 3.06 2.76 3a6tA1 TYR 73 HB3 -0.28 -0.04 0.03 -0.04 2.98 2.64 3a6tA1 TYR 73 HD2 -0.88 0.00 -0.22 -0.04 7.15 6.01 3a6tA1 TYR 73 HE2 -0.44 0.01 -0.13 -0.04 6.85 6.24 3a6tA1 GLU 74 H -0.73 0.20 0.12 -0.55 8.60 7.64 3a6tA1 GLU 74 HA -0.00 0.15 1.06 -0.75 4.29 4.74 3a6tA1 GLU 74 HB2 0.04 -0.05 0.04 -0.04 2.09 2.09 3a6tA1 GLU 74 HB3 -0.20 -0.02 0.18 -0.04 1.99 1.91 3a6tA1 GLU 74 HG2 0.02 0.24 -0.18 -0.04 2.34 2.38 3a6tA1 GLU 74 HG3 0.13 -0.04 -0.04 -0.04 2.34 2.35 3a6tA1 PHE 75 H 0.25 0.63 0.37 -0.55 8.34 9.04 3a6tA1 PHE 75 HA 0.25 0.12 0.64 -0.75 4.62 4.87 3a6tA1 PHE 75 HB2 0.16 0.10 0.17 -0.04 3.15 3.54 3a6tA1 PHE 75 HB3 0.28 -0.05 0.14 -0.04 3.06 3.39 3a6tA1 PHE 75 HD2 0.21 0.06 -0.00 -0.04 7.28 7.51 3a6tA1 PHE 75 HE2 0.04 0.00 -0.04 -0.04 7.38 7.34 3a6tA1 PHE 75 HZ -0.05 -0.05 -0.06 -0.04 7.32 7.11 3a6tA1 PRO 76 HA 0.10 0.12 0.42 -0.51 4.44 4.56 3a6tA1 PRO 76 HB2 0.10 0.04 0.01 -0.04 2.28 2.39 3a6tA1 PRO 76 HB3 0.10 0.04 0.13 -0.04 2.02 2.25 3a6tA1 PRO 76 HG2 0.19 -0.02 0.10 -0.04 2.03 2.27 3a6tA1 PRO 76 HG3 0.15 0.07 0.10 -0.04 2.03 2.30 3a6tA1 PRO 76 HD2 0.52 0.05 0.26 -0.04 3.68 4.46 3a6tA1 PRO 76 HD3 0.25 0.17 0.19 -0.04 3.65 4.22 3a6tA1 ASP 77 H 0.19 -0.00 -0.28 -0.55 8.40 7.76 3a6tA1 ASP 77 HA 0.07 0.28 0.97 -0.75 4.63 5.19 3a6tA1 ASP 77 HB2 0.04 0.02 0.15 -0.04 2.71 2.88 3a6tA1 ASP 77 HB3 0.06 -0.00 -0.12 -0.04 2.70 2.60 3a6tA1 ARG 78 H 0.18 0.25 -0.10 -0.55 8.46 8.24 3a6tA1 ARG 78 HA 0.09 0.16 0.50 -0.75 4.34 4.33 3a6tA1 ARG 78 HB2 0.02 0.07 0.04 -0.04 1.90 1.99 3a6tA1 ARG 78 HB3 -0.04 0.16 -0.22 -0.04 1.80 1.66 3a6tA1 ARG 78 HG2 -0.01 -0.17 -0.10 -0.04 1.67 1.35 3a6tA1 ARG 78 HG3 0.06 -0.00 -0.27 -0.04 1.67 1.42 3a6tA1 ARG 78 HD2 -1.01 -0.03 -0.11 -0.04 3.22 2.02 3a6tA1 ARG 78 HD3 -0.28 0.06 -0.11 -0.04 3.22 2.85 3a6tA1 HIS 79 H 0.17 0.33 0.20 -0.55 8.41 8.56 3a6tA1 HIS 79 HA 0.10 0.20 1.09 -0.75 4.63 5.26 3a6tA1 HIS 79 HB2 0.03 0.01 0.03 -0.04 3.26 3.29 3a6tA1 HIS 79 HB3 0.04 0.03 0.17 -0.04 3.20 3.40 3a6tA1 HIS 79 HD2 0.04 -0.03 -0.19 -0.04 6.97 6.74 3a6tA1 HIS 79 HE1 -0.04 -0.02 -0.17 -0.04 7.75 7.48 3a6tA1 ILE 80 H -0.18 0.61 0.38 -0.55 8.25 8.50 3a6tA1 ILE 80 HA 0.05 0.24 1.21 -0.75 4.18 4.93 3a6tA1 ILE 80 HB 0.11 0.03 -0.03 -0.04 1.89 1.96 3a6tA1 ILE 80 HG12 0.34 0.04 0.05 -0.04 1.49 1.88 3a6tA1 ILE 80 HG13 0.12 -0.05 -0.27 -0.04 1.21 0.97 3a6tA1 ILE 80 HG23 0.16 0.00 -0.28 -0.04 0.93 0.77 3a6tA1 ILE 80 HD13 0.32 -0.01 -0.17 -0.04 0.88 0.98 3a6tA1 THR 81 H 0.08 0.77 0.44 -0.55 8.28 9.02 3a6tA1 THR 81 HA -0.04 0.21 1.07 -0.75 4.39 4.87 3a6tA1 THR 81 HB 0.18 -0.05 0.25 -0.04 4.32 4.66 3a6tA1 THR 81 HG23 -0.16 -0.00 -0.13 -0.04 1.22 0.88 3a6tA1 LEU 82 H -0.05 0.75 0.36 -0.55 8.37 8.88 3a6tA1 LEU 82 HA 0.02 0.26 1.06 -0.75 4.35 4.94 3a6tA1 LEU 82 HB2 0.03 0.00 0.05 -0.04 1.64 1.68 3a6tA1 LEU 82 HB3 -0.81 0.01 -0.15 -0.04 1.64 0.64 3a6tA1 LEU 82 HG 0.05 -0.05 -0.33 -0.04 1.64 1.27 3a6tA1 LEU 82 HD13 0.23 0.00 -0.20 -0.04 0.93 0.92 3a6tA1 LEU 82 HD23 -0.10 0.01 -0.17 -0.04 0.89 0.59 3a6tA1 TRP 83 H 0.20 0.76 0.40 -0.55 7.97 8.78 3a6tA1 TRP 83 HA -0.22 0.16 1.01 -0.75 4.62 4.82 3a6tA1 TRP 83 HB2 0.12 -0.05 0.31 -0.04 3.23 3.58 3a6tA1 TRP 83 HB3 -0.33 -0.02 0.04 -0.04 3.23 2.87 3a6tA1 TRP 83 HD1 0.01 0.22 -0.11 -0.04 7.22 7.30 3a6tA1 TRP 83 HE1 0.04 -0.00 -0.08 -0.04 10.20 10.12 3a6tA1 TRP 83 HE3 -0.27 0.01 -0.05 -0.04 7.59 7.23 3a6tA1 TRP 83 HZ2 0.06 0.02 -0.04 -0.04 7.44 7.44 3a6tA1 TRP 83 HZ3 0.07 -0.00 -0.03 -0.04 7.13 7.12 3a6tA1 TRP 83 HH2 0.07 0.01 -0.02 -0.04 7.19 7.21 3a6tA1 PHE 84 H 0.06 0.85 0.31 -0.55 8.34 9.01 3a6tA1 PHE 84 HA 0.03 0.17 0.79 -0.75 4.62 4.86 3a6tA1 PHE 84 HB2 -0.01 -0.03 0.21 -0.04 3.15 3.28 3a6tA1 PHE 84 HB3 -0.05 0.01 -0.05 -0.04 3.06 2.93 3a6tA1 PHE 84 HD2 -0.05 0.07 -0.20 -0.04 7.28 7.05 3a6tA1 PHE 84 HE2 0.23 0.01 -0.16 -0.04 7.38 7.42 3a6tA1 PHE 84 HZ 0.10 -0.01 -0.27 -0.04 7.32 7.11 3a6tA1 TRP 85 H 0.30 0.78 0.40 -0.55 7.97 8.90 3a6tA1 TRP 85 HA 0.22 0.10 1.09 -0.75 4.62 5.27 3a6tA1 TRP 85 HB2 -0.05 0.01 0.12 -0.04 3.23 3.27 3a6tA1 TRP 85 HB3 0.19 0.02 -0.08 -0.04 3.23 3.31 3a6tA1 TRP 85 HD1 0.03 0.19 0.07 -0.04 7.22 7.47 3a6tA1 TRP 85 HE1 0.06 -0.03 -0.04 -0.04 10.20 10.15 3a6tA1 TRP 85 HE3 0.46 0.06 -0.62 -0.04 7.59 7.45 3a6tA1 TRP 85 HZ2 -0.03 -0.09 -0.22 -0.04 7.44 7.06 3a6tA1 TRP 85 HZ3 0.17 0.01 -0.14 -0.04 7.13 7.12 3a6tA1 TRP 85 HH2 0.19 -0.01 -0.09 -0.04 7.19 7.23 3a6tA1 LEU 86 H 0.33 0.58 0.38 -0.55 8.37 9.12 3a6tA1 LEU 86 HA -0.00 0.13 0.78 -0.75 4.35 4.51 3a6tA1 LEU 86 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 3a6tA1 LEU 86 HB3 0.18 -0.05 0.21 -0.04 1.64 1.94 3a6tA1 LEU 86 HG 0.08 -0.03 -0.19 -0.04 1.64 1.46 3a6tA1 LEU 86 HD13 -0.17 0.04 0.02 -0.04 0.93 0.78 3a6tA1 LEU 86 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 3a6tA1 VAL 87 H 0.09 0.83 0.33 -0.55 8.24 8.94 3a6tA1 VAL 87 HA 0.27 0.10 0.94 -0.75 4.13 4.69 3a6tA1 VAL 87 HB 0.04 -0.00 -0.02 -0.04 2.12 2.10 3a6tA1 VAL 87 HG13 0.27 0.00 -0.15 -0.04 0.97 1.05 3a6tA1 VAL 87 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.66 3a6tA1 GLU 88 H 0.27 0.22 0.19 -0.55 8.60 8.74 3a6tA1 GLU 88 HA 0.43 0.34 1.02 -0.75 4.29 5.32 3a6tA1 GLU 88 HB2 0.15 0.03 0.08 -0.04 2.09 2.31 3a6tA1 GLU 88 HB3 0.14 0.00 0.14 -0.04 1.99 2.23 3a6tA1 GLU 88 HG2 0.15 0.06 -0.04 -0.04 2.34 2.47 3a6tA1 GLU 88 HG3 0.15 -0.12 -0.29 -0.04 2.34 2.04 3a6tA1 ARG 89 H 0.35 0.16 0.14 -0.55 8.46 8.55 3a6tA1 ARG 89 HA -0.21 0.16 0.83 -0.75 4.34 4.36 3a6tA1 ARG 89 HB2 0.06 0.02 -0.04 -0.04 1.90 1.90 3a6tA1 ARG 89 HB3 0.18 0.22 0.09 -0.04 1.80 2.25 3a6tA1 ARG 89 HG2 0.08 -0.05 -0.29 -0.04 1.67 1.36 3a6tA1 ARG 89 HG3 -0.06 0.00 0.03 -0.04 1.67 1.60 3a6tA1 ARG 89 HD2 0.10 0.00 -0.15 -0.04 3.22 3.14 3a6tA1 ARG 89 HD3 0.02 -0.04 -0.09 -0.04 3.22 3.06 3a6tA1 TRP 90 H -0.40 0.32 0.17 -0.55 7.97 7.51 3a6tA1 TRP 90 HA 0.07 0.14 0.52 -0.75 4.62 4.59 3a6tA1 TRP 90 HB2 0.03 0.00 -0.27 -0.04 3.23 2.96 3a6tA1 TRP 90 HB3 0.06 0.03 -0.34 -0.04 3.23 2.94 3a6tA1 TRP 90 HD1 0.05 0.05 -0.85 -0.04 7.22 6.43 3a6tA1 TRP 90 HE1 0.12 0.14 -0.09 -0.04 10.20 10.33 3a6tA1 TRP 90 HE3 0.11 -0.08 -0.69 -0.04 7.59 6.88 3a6tA1 TRP 90 HZ2 0.31 -0.04 -0.10 -0.04 7.44 7.57 3a6tA1 TRP 90 HZ3 0.17 0.27 -0.17 -0.04 7.13 7.36 3a6tA1 TRP 90 HH2 0.30 -0.10 -0.38 -0.04 7.19 6.97 3a6tA1 GLU 91 H 0.27 0.46 0.24 -0.55 8.60 9.02 3a6tA1 GLU 91 HA 0.08 0.13 0.88 -0.75 4.29 4.62 3a6tA1 GLU 91 HB2 0.11 -0.01 0.18 -0.04 2.09 2.33 3a6tA1 GLU 91 HB3 0.09 0.02 0.02 -0.04 1.99 2.08 3a6tA1 GLU 91 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 3a6tA1 GLU 91 HG3 0.06 -0.02 -0.09 -0.04 2.34 2.25 3a6tA1 GLY 92 H 0.14 0.09 0.14 -0.55 8.43 8.27 3a6tA1 GLY 92 HA2 0.14 -0.01 0.34 -0.51 4.01 3.97 3a6tA1 GLY 92 HA3 0.20 0.32 0.82 -0.51 4.01 4.84 3a6tA1 GLU 93 H 0.16 0.29 0.10 -0.55 8.60 8.61 3a6tA1 GLU 93 HA 0.37 0.14 0.75 -0.75 4.29 4.79 3a6tA1 GLU 93 HB2 0.14 -0.07 -0.06 -0.04 2.09 2.06 3a6tA1 GLU 93 HB3 0.08 -0.01 0.10 -0.04 1.99 2.12 3a6tA1 GLU 93 HG2 0.12 -0.07 -0.03 -0.04 2.34 2.31 3a6tA1 GLU 93 HG3 0.20 0.18 -0.17 -0.04 2.34 2.52 3a6tA1 PRO 94 HA -0.27 0.36 0.45 -0.51 4.44 4.47 3a6tA1 PRO 94 HB2 -1.86 -0.05 -0.06 -0.04 2.28 0.27 3a6tA1 PRO 94 HB3 -1.33 0.02 0.00 -0.04 2.02 0.67 3a6tA1 PRO 94 HG2 -0.50 -0.02 -0.05 -0.04 2.03 1.42 3a6tA1 PRO 94 HG3 -0.74 0.04 -0.13 -0.04 2.03 1.16 3a6tA1 PRO 94 HD2 0.39 0.04 0.10 -0.04 3.68 4.17 3a6tA1 PRO 94 HD3 0.41 0.20 0.06 -0.04 3.65 4.27 3a6tA1 TRP 95 H -0.17 0.49 0.38 -0.55 7.97 8.13 3a6tA1 TRP 95 HA 0.09 0.08 0.51 -0.75 4.62 4.54 3a6tA1 TRP 95 HB2 0.04 -0.10 0.08 -0.04 3.23 3.21 3a6tA1 TRP 95 HB3 0.01 0.11 -0.20 -0.04 3.23 3.12 3a6tA1 TRP 95 HD1 -0.07 0.32 0.05 -0.04 7.22 7.48 3a6tA1 TRP 95 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.07 3a6tA1 TRP 95 HE3 0.02 -0.05 -0.17 -0.04 7.59 7.36 3a6tA1 TRP 95 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.37 3a6tA1 TRP 95 HZ3 0.01 -0.01 -0.07 -0.04 7.13 7.02 3a6tA1 TRP 95 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15 3a6tA1 GLY 96 H 0.29 0.16 0.07 -0.55 8.43 8.41 3a6tA1 GLY 96 HA2 -0.16 0.13 0.56 -0.51 4.01 4.03 3a6tA1 GLY 96 HA3 -0.05 0.22 0.42 -0.51 4.01 4.09 3a6tA1 LYS 97 H -0.94 0.65 0.11 -0.55 8.42 7.69 3a6tA1 LYS 97 HA -2.59 -0.00 0.28 -0.75 4.32 1.26 3a6tA1 LYS 97 HB2 -1.36 -0.04 -0.19 -0.04 1.87 0.24 3a6tA1 LYS 97 HB3 -0.59 0.21 -0.23 -0.04 1.79 1.13 3a6tA1 LYS 97 HG2 -0.28 0.04 -0.10 -0.04 1.46 1.07 3a6tA1 LYS 97 HG3 -0.26 -0.10 0.03 -0.04 1.46 1.09 3a6tA1 LYS 97 HD2 0.04 -0.08 -0.06 -0.04 1.69 1.54 3a6tA1 LYS 97 HD3 -0.16 0.11 -0.15 -0.04 1.68 1.44 3a6tA1 LYS 97 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 3a6tA1 LYS 97 HE3 0.11 -0.10 0.01 -0.04 2.99 2.97 3a6tA1 GLU 98 H -0.35 0.16 -0.14 -0.55 8.60 7.72 3a6tA1 GLU 98 HA -0.17 0.21 0.84 -0.75 4.29 4.42 3a6tA1 GLU 98 HB2 -0.14 -0.05 0.10 -0.04 2.09 1.96 3a6tA1 GLU 98 HB3 -0.11 -0.03 0.19 -0.04 1.99 2.00 3a6tA1 GLU 98 HG2 -0.14 0.08 -0.06 -0.04 2.34 2.17 3a6tA1 GLU 98 HG3 -0.19 0.09 0.08 -0.04 2.34 2.28 3a6tA1 GLY 99 H -0.23 0.54 -0.40 -0.55 8.43 7.79 3a6tA1 GLY 99 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 3a6tA1 GLY 99 HA3 -0.05 0.03 0.43 -0.51 4.01 3.92 3a6tA1 GLN 100 H -0.12 -0.07 -0.38 -0.55 8.47 7.35 3a6tA1 GLN 100 HA -0.06 0.15 0.64 -0.75 4.36 4.34 3a6tA1 GLN 100 HB2 -0.08 0.17 0.12 -0.04 2.15 2.31 3a6tA1 GLN 100 HB3 -0.09 -0.04 -0.01 -0.04 2.02 1.84 3a6tA1 GLN 100 HG2 -0.09 0.06 -0.45 -0.04 2.40 1.88 3a6tA1 GLN 100 HG3 -0.09 -0.01 -0.08 -0.04 2.39 2.17 3a6tA1 GLN 100 HE21 -0.17 0.35 0.14 -0.04 6.97 7.25 3a6tA1 GLN 100 HE22 -0.09 -0.04 -0.05 -0.04 7.69 7.47 3a6tA1 PRO 101 HA -0.04 0.06 0.55 -0.51 4.44 4.49 3a6tA1 PRO 101 HB2 -0.11 -0.03 0.06 -0.04 2.28 2.16 3a6tA1 PRO 101 HB3 -0.07 0.03 0.08 -0.04 2.02 2.02 3a6tA1 PRO 101 HG2 -0.07 0.04 0.07 -0.04 2.03 2.03 3a6tA1 PRO 101 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 3a6tA1 PRO 101 HD2 -0.09 0.24 0.29 -0.04 3.68 4.08 3a6tA1 PRO 101 HD3 -0.06 0.12 0.26 -0.04 3.65 3.93 3a6tA1 GLY 102 H -0.07 0.24 0.23 -0.55 8.43 8.29 3a6tA1 GLY 102 HA2 -0.42 0.35 0.81 -0.51 4.01 4.25 3a6tA1 GLY 102 HA3 -0.24 -0.03 0.19 -0.51 4.01 3.42 3a6tA1 GLU 103 H -0.85 0.69 0.31 -0.55 8.60 8.21 3a6tA1 GLU 103 HA -0.24 0.05 0.46 -0.75 4.29 3.81 3a6tA1 GLU 103 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.14 3a6tA1 GLU 103 HB3 -0.08 0.12 -0.08 -0.04 1.99 1.90 3a6tA1 GLU 103 HG2 -0.20 -0.01 -0.18 -0.04 2.34 1.91 3a6tA1 GLU 103 HG3 -0.12 0.04 -0.32 -0.04 2.34 1.90 3a6tA1 TRP 104 H 0.24 0.12 0.14 -0.55 7.97 7.92 3a6tA1 TRP 104 HA 0.04 0.24 0.55 -0.75 4.62 4.70 3a6tA1 TRP 104 HB2 0.09 -0.01 0.08 -0.04 3.23 3.35 3a6tA1 TRP 104 HB3 0.10 -0.05 -0.12 -0.04 3.23 3.12 3a6tA1 TRP 104 HD1 0.19 0.00 0.02 -0.04 7.22 7.39 3a6tA1 TRP 104 HE1 0.25 0.09 -0.05 -0.04 10.20 10.45 3a6tA1 TRP 104 HE3 0.16 -0.08 -0.58 -0.04 7.59 7.06 3a6tA1 TRP 104 HZ2 0.15 0.06 -0.05 -0.04 7.44 7.55 3a6tA1 TRP 104 HZ3 0.19 0.11 -0.07 -0.04 7.13 7.32 3a6tA1 TRP 104 HH2 0.08 0.03 -0.19 -0.04 7.19 7.07 3a6tA1 MET 105 H 0.21 0.58 0.34 -0.55 8.47 9.05 3a6tA1 MET 105 HA 0.11 0.13 0.92 -0.75 4.52 4.93 3a6tA1 MET 105 HB2 0.09 -0.01 0.07 -0.04 2.15 2.26 3a6tA1 MET 105 HB3 0.08 0.03 -0.04 -0.04 2.03 2.05 3a6tA1 MET 105 HG2 -0.00 0.04 -0.24 -0.04 2.63 2.39 3a6tA1 MET 105 HG3 -0.06 0.13 -0.28 -0.04 2.56 2.30 3a6tA1 MET 105 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.98 3a6tA1 SER 106 H 0.10 0.15 0.11 -0.55 8.46 8.27 3a6tA1 SER 106 HA 0.11 0.16 0.52 -0.75 4.49 4.53 3a6tA1 SER 106 HB2 0.06 -0.05 0.11 -0.04 3.95 4.03 3a6tA1 SER 106 HB3 0.06 -0.01 0.09 -0.04 3.93 4.04 3a6tA1 LEU 107 H 0.09 0.65 0.41 -0.55 8.37 8.97 3a6tA1 LEU 107 HA 0.07 0.06 0.41 -0.75 4.35 4.14 3a6tA1 LEU 107 HB2 0.07 0.02 0.06 -0.04 1.64 1.75 3a6tA1 LEU 107 HB3 0.05 -0.01 0.18 -0.04 1.64 1.82 3a6tA1 LEU 107 HG 0.03 0.01 -0.28 -0.04 1.64 1.36 3a6tA1 LEU 107 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 3a6tA1 LEU 107 HD23 0.02 0.10 -0.04 -0.04 0.89 0.93 3a6tA1 VAL 108 H 0.05 0.09 -0.06 -0.55 8.24 7.76 3a6tA1 VAL 108 HA 0.03 0.13 0.37 -0.75 4.13 3.91 3a6tA1 VAL 108 HB 0.03 0.01 0.10 -0.04 2.12 2.21 3a6tA1 VAL 108 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.88 3a6tA1 VAL 108 HG23 0.02 0.01 0.00 -0.04 0.95 0.95 3a6tA1 GLY 109 H 0.05 0.09 -0.58 -0.55 8.43 7.44 3a6tA1 GLY 109 HA2 0.03 0.12 0.52 -0.51 4.01 4.18 3a6tA1 GLY 109 HA3 0.04 -0.08 0.22 -0.51 4.01 3.68 3a6tA1 LEU 110 H 0.05 0.36 -0.33 -0.55 8.37 7.90 3a6tA1 LEU 110 HA 0.12 -0.04 0.32 -0.75 4.35 3.99 3a6tA1 LEU 110 HB2 -0.00 0.12 0.04 -0.04 1.64 1.75 3a6tA1 LEU 110 HB3 -0.03 -0.09 -0.13 -0.04 1.64 1.35 3a6tA1 LEU 110 HG 0.07 0.15 0.05 -0.04 1.64 1.87 3a6tA1 LEU 110 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 3a6tA1 LEU 110 HD23 0.20 -0.02 -0.13 -0.04 0.89 0.90 3a6tA1 ASN 111 H 0.18 0.16 0.10 -0.55 8.53 8.42 3a6tA1 ASN 111 HA 0.04 0.19 0.85 -0.75 4.76 5.09 3a6tA1 ASN 111 HB2 0.04 0.16 0.03 -0.04 2.88 3.07 3a6tA1 ASN 111 HB3 0.07 -0.03 0.18 -0.04 2.79 2.96 3a6tA1 ASN 111 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 3a6tA1 ASN 111 HD22 0.02 0.06 -0.01 -0.04 7.74 7.77 3a6tA1 ALA 112 H 0.02 0.28 0.02 -0.55 8.40 8.17 3a6tA1 ALA 112 HA -0.00 0.06 0.24 -0.75 4.34 3.88 3a6tA1 ALA 112 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 3a6tA1 ASP 113 H 0.05 0.04 -0.39 -0.55 8.40 7.55 3a6tA1 ASP 113 HA 0.04 0.11 0.37 -0.75 4.63 4.39 3a6tA1 ASP 113 HB2 0.02 -0.01 -0.03 -0.04 2.71 2.65 3a6tA1 ASP 113 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 3a6tA1 ASP 114 H 0.12 0.53 -0.33 -0.55 8.40 8.18 3a6tA1 ASP 114 HA -0.06 0.10 0.55 -0.75 4.63 4.46 3a6tA1 ASP 114 HB2 0.02 0.13 0.10 -0.04 2.71 2.93 3a6tA1 ASP 114 HB3 -0.27 -0.06 0.08 -0.04 2.70 2.42 3a6tA1 PHE 115 H 0.29 0.31 -0.32 -0.55 8.34 8.07 3a6tA1 PHE 115 HA -0.11 0.30 0.88 -0.75 4.62 4.95 3a6tA1 PHE 115 HB2 -0.10 0.01 -0.04 -0.04 3.15 2.98 3a6tA1 PHE 115 HB3 -0.13 -0.02 0.06 -0.04 3.06 2.93 3a6tA1 PHE 115 HD2 -0.27 0.03 -0.18 -0.04 7.28 6.82 3a6tA1 PHE 115 HE2 -0.38 -0.06 -0.25 -0.04 7.38 6.66 3a6tA1 PHE 115 HZ -0.17 0.01 -0.17 -0.04 7.32 6.94 3a6tA1 PRO 116 HA 0.05 0.15 0.45 -0.51 4.44 4.58 3a6tA1 PRO 116 HB2 0.15 -0.16 0.02 -0.04 2.28 2.25 3a6tA1 PRO 116 HB3 0.20 0.01 0.08 -0.04 2.02 2.27 3a6tA1 PRO 116 HG2 0.06 0.01 0.03 -0.04 2.03 2.09 3a6tA1 PRO 116 HG3 -0.02 0.12 0.05 -0.04 2.03 2.15 3a6tA1 PRO 116 HD2 0.16 -0.04 0.19 -0.04 3.68 3.95 3a6tA1 PRO 116 HD3 -0.01 0.52 0.25 -0.04 3.65 4.36 3a6tA1 PRO 117 HA -0.06 0.13 0.40 -0.51 4.44 4.40 3a6tA1 PRO 117 HB2 -0.07 0.02 0.02 -0.04 2.28 2.20 3a6tA1 PRO 117 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 3a6tA1 PRO 117 HG2 -0.54 -0.03 0.04 -0.04 2.03 1.46 3a6tA1 PRO 117 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 3a6tA1 PRO 117 HD2 0.20 0.04 0.22 -0.04 3.68 4.10 3a6tA1 PRO 117 HD3 0.06 0.23 0.21 -0.04 3.65 4.10 3a6tA1 ALA 118 H -0.47 0.09 -0.43 -0.55 8.40 7.05 3a6tA1 ALA 118 HA -0.52 0.09 0.34 -0.75 4.34 3.50 3a6tA1 ALA 118 HB3 -0.33 0.01 -0.07 -0.04 1.41 0.97 3a6tA1 ASN 119 H -0.02 0.52 -0.43 -0.55 8.53 8.06 3a6tA1 ASN 119 HA -0.03 0.05 0.45 -0.75 4.76 4.48 3a6tA1 ASN 119 HB2 0.01 0.26 -0.05 -0.04 2.88 3.06 3a6tA1 ASN 119 HB3 -0.10 -0.09 -0.02 -0.04 2.79 2.53 3a6tA1 ASN 119 HD21 0.26 -0.04 -0.04 -0.04 7.03 7.17 3a6tA1 ASN 119 HD22 -0.19 0.00 -0.08 -0.04 7.74 7.43 3a6tA1 GLU 120 H -0.07 0.42 -0.39 -0.55 8.60 8.02 3a6tA1 GLU 120 HA -0.07 -0.03 0.29 -0.75 4.29 3.73 3a6tA1 GLU 120 HB2 -0.03 0.10 0.10 -0.04 2.09 2.23 3a6tA1 GLU 120 HB3 -0.03 -0.06 -0.03 -0.04 1.99 1.83 3a6tA1 GLU 120 HG2 -0.04 0.03 0.08 -0.04 2.34 2.38 3a6tA1 GLU 120 HG3 -0.01 0.00 0.07 -0.04 2.34 2.37 3a6tA1 PRO 121 HA -0.06 0.06 0.45 -0.51 4.44 4.38 3a6tA1 PRO 121 HB2 -0.10 0.04 -0.04 -0.04 2.28 2.14 3a6tA1 PRO 121 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 3a6tA1 PRO 121 HG2 -0.12 -0.00 -0.05 -0.04 2.03 1.81 3a6tA1 PRO 121 HG3 -0.04 0.06 0.01 -0.04 2.03 2.01 3a6tA1 PRO 121 HD2 -0.06 0.19 -0.30 -0.04 3.68 3.46 3a6tA1 PRO 121 HD3 -0.03 0.12 0.05 -0.04 3.65 3.74 3a6tA1 VAL 122 H -0.20 0.26 -0.37 -0.55 8.24 7.38 3a6tA1 VAL 122 HA -0.11 0.07 0.41 -0.75 4.13 3.75 3a6tA1 VAL 122 HB -0.41 0.13 0.05 -0.04 2.12 1.84 3a6tA1 VAL 122 HG13 -0.25 -0.01 -0.19 -0.04 0.97 0.48 3a6tA1 VAL 122 HG23 -1.14 -0.00 -0.10 -0.04 0.95 -0.33 3a6tA1 ILE 123 H -0.13 0.65 -0.06 -0.55 8.25 8.17 3a6tA1 ILE 123 HA -0.07 0.01 0.32 -0.75 4.18 3.69 3a6tA1 ILE 123 HB -0.12 0.09 0.03 -0.04 1.89 1.85 3a6tA1 ILE 123 HG12 -0.27 0.17 -0.11 -0.04 1.49 1.24 3a6tA1 ILE 123 HG13 -0.42 -0.05 -0.17 -0.04 1.21 0.53 3a6tA1 ILE 123 HG23 -0.12 -0.03 -0.24 -0.04 0.93 0.50 3a6tA1 ILE 123 HD13 -0.77 -0.01 -0.16 -0.04 0.88 -0.10 3a6tA1 ALA 124 H -0.05 0.45 -0.25 -0.55 8.40 8.00 3a6tA1 ALA 124 HA -0.02 0.04 0.36 -0.75 4.34 3.98 3a6tA1 ALA 124 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3a6tA1 LYS 125 H -0.01 0.52 -0.15 -0.55 8.42 8.22 3a6tA1 LYS 125 HA 0.01 0.03 0.30 -0.75 4.32 3.91 3a6tA1 LYS 125 HB2 -0.10 0.03 0.10 -0.04 1.87 1.86 3a6tA1 LYS 125 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 3a6tA1 LYS 125 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.22 3a6tA1 LYS 125 HG3 -0.11 -0.02 0.01 -0.04 1.46 1.30 3a6tA1 LYS 125 HD2 -0.37 -0.04 -0.01 -0.04 1.69 1.23 3a6tA1 LYS 125 HD3 -1.08 -0.01 -0.06 -0.04 1.68 0.50 3a6tA1 LYS 125 HE2 -0.65 -0.03 -0.02 -0.04 2.99 2.24 3a6tA1 LYS 125 HE3 -0.29 -0.04 0.00 -0.04 2.99 2.63 3a6tA1 LEU 126 H 0.12 0.57 -0.33 -0.55 8.37 8.19 3a6tA1 LEU 126 HA 0.10 -0.04 0.34 -0.75 4.35 3.99 3a6tA1 LEU 126 HB2 -0.00 0.21 0.12 -0.04 1.64 1.93 3a6tA1 LEU 126 HB3 -0.04 -0.09 -0.07 -0.04 1.64 1.40 3a6tA1 LEU 126 HG -0.09 0.13 -0.03 -0.04 1.64 1.60 3a6tA1 LEU 126 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.65 3a6tA1 LEU 126 HD23 -0.65 -0.03 -0.04 -0.04 0.89 0.12 3a6tA1 LYS 127 H 0.03 0.46 -0.35 -0.55 8.42 8.01 3a6tA1 LYS 127 HA 0.03 -0.05 0.33 -0.75 4.32 3.87 3a6tA1 LYS 127 HB2 0.01 0.18 0.12 -0.04 1.87 2.14 3a6tA1 LYS 127 HB3 0.02 -0.09 0.19 -0.04 1.79 1.86 3a6tA1 LYS 127 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 3a6tA1 LYS 127 HG3 0.00 0.26 0.07 -0.04 1.46 1.75 3a6tA1 LYS 127 HD2 -0.00 -0.07 0.00 -0.04 1.69 1.58 3a6tA1 LYS 127 HD3 0.01 -0.05 0.05 -0.04 1.68 1.64 3a6tA1 LYS 127 HE2 0.01 0.10 0.01 -0.04 2.99 3.07 3a6tA1 LYS 127 HE3 -0.01 -0.11 -0.08 -0.04 2.99 2.75 3a6tA1 ARG 128 H 0.07 0.28 -1.37 -0.55 8.46 6.88 3a6tA1 ARG 128 HA 0.04 0.03 0.51 -0.75 4.34 4.16 3a6tA1 ARG 128 HB2 0.05 0.07 0.07 -0.04 1.90 2.04 3a6tA1 ARG 128 HB3 0.03 -0.11 0.16 -0.04 1.80 1.84 3a6tA1 ARG 128 HG2 0.02 0.17 -0.31 -0.04 1.67 1.51 3a6tA1 ARG 128 HG3 0.03 0.14 -0.50 -0.04 1.67 1.30 3a6tA1 ARG 128 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 3a6tA1 ARG 128 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.09 3a6tA1 LEU 129 H 0.06 0.31 0.10 -0.55 8.37 8.30 3a6tA1 LEU 129 HA 0.08 0.16 0.54 -0.75 4.35 4.38 3a6tA1 LEU 129 HB2 0.19 -0.03 0.07 -0.04 1.64 1.83 3a6tA1 LEU 129 HB3 0.24 0.13 -0.30 -0.04 1.64 1.67 3a6tA1 LEU 129 HG 0.10 -0.02 -0.05 -0.04 1.64 1.62 3a6tA1 LEU 129 HD13 -0.06 -0.03 0.16 -0.04 0.93 0.96 3a6tA1 LEU 129 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80