============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 2 1.040 8.878 7.444 29.111 -99.200 -91.000 TRP6 2 1.020 8.748 5.749 27.473 -99.200 -91.000 PHE 12 1.000 18.962 1.458 20.790 -99.200 -91.000 PHE 19 1.000 8.527 -2.410 23.415 -99.200 -91.000 TRP 30 1.040 30.341 1.430 12.687 -99.200 -91.000 TRP6 30 1.020 30.519 -0.469 14.087 -99.200 -91.000 PHE 37 1.000 23.264 -0.591 4.250 -99.200 -91.000 HIS 44 0.900 12.450 -6.418 8.344 -99.200 -91.000 PHE 48 1.000 21.758 9.925 10.787 -99.200 -91.000 PHE 50 1.000 19.804 14.202 13.555 -99.200 -91.000 TRP 52 1.040 16.518 18.802 16.604 -99.200 -91.000 TRP6 52 1.020 15.456 20.489 17.883 -99.200 -91.000 PHE 72 1.000 2.838 4.863 15.586 -99.200 -91.000 PHE 73 1.000 5.296 12.280 12.354 -99.200 -91.000 HIS 96 0.900 9.997 -9.257 5.144 -99.200 -91.000 HIS 100 0.900 3.877 -12.354 16.389 -99.200 -91.000 PHE 108 1.000 1.091 2.965 21.496 -99.200 -91.000 PHE 111 1.000 -7.104 -0.940 22.518 -99.200 -91.000 PHE 115 1.000 -5.638 7.690 20.345 -99.200 -91.000 HIS 134 0.900 13.040 3.575 27.544 -99.200 -91.000 PHE 137 1.000 14.681 -5.146 27.755 -99.200 -91.000 PHE 141 1.000 24.212 11.632 19.350 -99.200 -91.000 HIS 142 0.900 15.373 14.251 16.737 -99.200 -91.000 PHE 143 1.000 17.884 7.332 19.328 -99.200 -91.000 TYR 146 0.840 16.358 8.305 7.042 -99.200 -91.000 TYR 154 0.840 6.038 7.840 3.366 -99.200 -91.000 TRP 174 1.040 13.965 -0.324 2.263 -99.200 -91.000 TRP6 174 1.020 14.767 1.140 3.948 -99.200 -91.000 TYR 189 0.840 23.695 15.824 10.391 -99.200 -91.000 PHE 196 1.000 27.707 10.486 11.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a7sA1 GLU 7 HA 0.03 -0.03 0.10 -0.75 4.29 3.64 3a7sA1 GLU 7 HB2 0.06 0.00 -0.00 -0.04 2.09 2.11 3a7sA1 GLU 7 HB3 -0.12 -0.00 0.02 -0.04 1.99 1.85 3a7sA1 GLU 7 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 3a7sA1 GLU 7 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.29 3a7sA1 TRP 8 H 0.34 0.19 0.06 -0.55 7.97 8.01 3a7sA1 TRP 8 HA -0.03 0.16 0.87 -0.75 4.62 4.87 3a7sA1 TRP 8 HB2 -0.10 -0.16 0.01 -0.04 3.23 2.93 3a7sA1 TRP 8 HB3 -0.28 0.13 -0.23 -0.04 3.23 2.82 3a7sA1 TRP 8 HD1 -0.06 0.02 -0.06 -0.04 7.22 7.07 3a7sA1 TRP 8 HE1 -0.06 0.47 0.12 -0.04 10.20 10.68 3a7sA1 TRP 8 HE3 -1.30 0.10 -0.08 -0.04 7.59 6.28 3a7sA1 TRP 8 HZ2 -0.08 0.28 0.09 -0.04 7.44 7.69 3a7sA1 TRP 8 HZ3 -0.18 -0.04 -0.04 -0.04 7.13 6.83 3a7sA1 TRP 8 HH2 -0.09 -0.03 -0.18 -0.04 7.19 6.85 3a7sA1 CYS 9 H 0.22 0.15 0.11 -0.55 8.50 8.44 3a7sA1 CYS 9 HA 0.13 0.04 0.48 -0.75 4.58 4.48 3a7sA1 CYS 9 HB2 0.14 -0.01 0.09 -0.04 2.97 3.15 3a7sA1 CYS 9 HB3 0.09 0.13 0.13 -0.04 2.97 3.28 3a7sA1 LEU 10 H 0.12 0.11 0.18 -0.55 8.37 8.24 3a7sA1 LEU 10 HA 0.19 0.06 0.54 -0.75 4.35 4.39 3a7sA1 LEU 10 HB2 0.09 -0.02 0.27 -0.04 1.64 1.95 3a7sA1 LEU 10 HB3 0.09 0.01 -0.58 -0.04 1.64 1.12 3a7sA1 LEU 10 HG 0.10 -0.04 0.01 -0.04 1.64 1.66 3a7sA1 LEU 10 HD13 0.08 0.00 0.43 -0.04 0.93 1.40 3a7sA1 LEU 10 HD23 0.13 0.00 -0.11 -0.04 0.89 0.88 3a7sA1 MET 11 H 0.19 0.14 0.09 -0.55 8.47 8.34 3a7sA1 MET 11 HA 0.06 0.16 0.79 -0.75 4.52 4.77 3a7sA1 MET 11 HB2 -0.08 0.11 -0.07 -0.04 2.15 2.06 3a7sA1 MET 11 HB3 0.19 -0.09 0.01 -0.04 2.03 2.10 3a7sA1 MET 11 HG2 0.25 0.11 -0.27 -0.04 2.63 2.68 3a7sA1 MET 11 HG3 0.06 0.03 -0.04 -0.04 2.56 2.57 3a7sA1 MET 11 HE3 -0.13 0.04 -0.12 -0.04 2.10 1.84 3a7sA1 GLU 12 H 0.03 0.17 0.12 -0.55 8.60 8.37 3a7sA1 GLU 12 HA 0.03 0.10 0.50 -0.75 4.29 4.17 3a7sA1 GLU 12 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 3a7sA1 GLU 12 HB3 -0.05 -0.04 0.10 -0.04 1.99 1.96 3a7sA1 GLU 12 HG2 -0.09 0.01 -0.47 -0.04 2.34 1.74 3a7sA1 GLU 12 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.27 3a7sA1 SER 13 H 0.01 0.19 0.10 -0.55 8.46 8.22 3a7sA1 SER 13 HA -0.02 0.07 0.46 -0.75 4.49 4.25 3a7sA1 SER 13 HB2 -0.03 0.01 0.18 -0.04 3.95 4.08 3a7sA1 SER 13 HB3 0.20 -0.01 -0.00 -0.04 3.93 4.08 3a7sA1 ASP 14 H -1.06 0.39 0.17 -0.55 8.40 7.35 3a7sA1 ASP 14 HA -0.22 0.27 0.83 -0.75 4.63 4.76 3a7sA1 ASP 14 HB2 -0.16 0.10 -0.24 -0.04 2.71 2.37 3a7sA1 ASP 14 HB3 -0.26 -0.07 0.01 -0.04 2.70 2.34 3a7sA1 PRO 15 HA -0.03 0.07 0.36 -0.51 4.44 4.33 3a7sA1 PRO 15 HB2 -0.07 0.01 0.12 -0.04 2.28 2.31 3a7sA1 PRO 15 HB3 -0.06 0.22 0.04 -0.04 2.02 2.18 3a7sA1 PRO 15 HG2 -0.14 0.06 0.12 -0.04 2.03 2.03 3a7sA1 PRO 15 HG3 -0.13 0.05 -0.01 -0.04 2.03 1.90 3a7sA1 PRO 15 HD2 -0.09 0.08 0.22 -0.04 3.68 3.85 3a7sA1 PRO 15 HD3 -0.12 0.23 0.19 -0.04 3.65 3.91 3a7sA1 GLY 16 H -0.09 0.14 -0.10 -0.55 8.43 7.84 3a7sA1 GLY 16 HA2 -0.03 0.10 0.40 -0.51 4.01 3.96 3a7sA1 GLY 16 HA3 -0.05 0.08 0.29 -0.51 4.01 3.82 3a7sA1 VAL 17 H -0.17 0.07 -0.23 -0.55 8.24 7.35 3a7sA1 VAL 17 HA -0.03 0.11 0.50 -0.75 4.13 3.95 3a7sA1 VAL 17 HB -0.28 0.08 0.13 -0.04 2.12 2.01 3a7sA1 VAL 17 HG13 0.05 0.01 0.01 -0.04 0.97 0.99 3a7sA1 VAL 17 HG23 -0.07 -0.02 0.05 -0.04 0.95 0.86 3a7sA1 PHE 18 H -0.22 0.52 -0.10 -0.55 8.34 7.99 3a7sA1 PHE 18 HA -0.07 0.05 0.37 -0.75 4.62 4.21 3a7sA1 PHE 18 HB2 0.01 0.07 0.08 -0.04 3.15 3.27 3a7sA1 PHE 18 HB3 0.02 -0.02 -0.04 -0.04 3.06 2.97 3a7sA1 PHE 18 HD2 0.03 -0.01 -0.18 -0.04 7.28 7.08 3a7sA1 PHE 18 HE2 0.14 0.02 -0.18 -0.04 7.38 7.32 3a7sA1 PHE 18 HZ 0.24 -0.00 -0.13 -0.04 7.32 7.39 3a7sA1 THR 19 H 0.04 0.56 -0.14 -0.55 8.28 8.19 3a7sA1 THR 19 HA 0.03 0.03 0.50 -0.75 4.39 4.19 3a7sA1 THR 19 HB -0.01 0.12 0.22 -0.04 4.32 4.61 3a7sA1 THR 19 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 3a7sA1 GLU 20 H -0.08 0.47 -0.11 -0.55 8.60 8.33 3a7sA1 GLU 20 HA -0.12 -0.02 0.34 -0.75 4.29 3.73 3a7sA1 GLU 20 HB2 -0.21 0.14 0.20 -0.04 2.09 2.19 3a7sA1 GLU 20 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 3a7sA1 GLU 20 HG2 0.02 -0.07 0.07 -0.04 2.34 2.32 3a7sA1 GLU 20 HG3 -0.03 0.43 0.24 -0.04 2.34 2.95 3a7sA1 LEU 21 H -0.34 0.63 -0.19 -0.55 8.37 7.92 3a7sA1 LEU 21 HA -1.30 0.04 0.42 -0.75 4.35 2.75 3a7sA1 LEU 21 HB2 -0.26 0.05 0.08 -0.04 1.64 1.47 3a7sA1 LEU 21 HB3 -0.08 0.09 0.16 -0.04 1.64 1.77 3a7sA1 LEU 21 HG 0.00 -0.07 -0.07 -0.04 1.64 1.46 3a7sA1 LEU 21 HD13 0.17 -0.01 -0.33 -0.04 0.93 0.72 3a7sA1 LEU 21 HD23 -0.29 -0.00 -0.07 -0.04 0.89 0.48 3a7sA1 ILE 22 H -0.07 0.67 -0.04 -0.55 8.25 8.26 3a7sA1 ILE 22 HA 0.19 -0.03 0.39 -0.75 4.18 3.98 3a7sA1 ILE 22 HB 0.03 0.11 0.18 -0.04 1.89 2.16 3a7sA1 ILE 22 HG12 0.07 -0.07 -0.05 -0.04 1.49 1.40 3a7sA1 ILE 22 HG13 0.05 0.16 0.05 -0.04 1.21 1.43 3a7sA1 ILE 22 HG23 0.07 0.01 -0.22 -0.04 0.93 0.74 3a7sA1 ILE 22 HD13 0.07 -0.04 -0.21 -0.04 0.88 0.66 3a7sA1 LYS 23 H -0.06 0.59 -0.00 -0.55 8.42 8.40 3a7sA1 LYS 23 HA 0.03 0.25 0.55 -0.75 4.32 4.40 3a7sA1 LYS 23 HB2 -0.04 0.07 0.10 -0.04 1.87 1.96 3a7sA1 LYS 23 HB3 0.01 -0.08 0.10 -0.04 1.79 1.77 3a7sA1 LYS 23 HG2 0.03 0.03 0.13 -0.04 1.46 1.61 3a7sA1 LYS 23 HG3 0.01 0.10 0.14 -0.04 1.46 1.66 3a7sA1 LYS 23 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3a7sA1 LYS 23 HD3 0.01 -0.05 0.03 -0.04 1.68 1.64 3a7sA1 LYS 23 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 3a7sA1 LYS 23 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.91 3a7sA1 GLY 24 H -0.23 0.38 -0.52 -0.55 8.43 7.52 3a7sA1 GLY 24 HA2 0.06 0.00 0.51 -0.51 4.01 4.06 3a7sA1 GLY 24 HA3 -0.10 0.09 0.34 -0.51 4.01 3.83 3a7sA1 PHE 25 H 0.03 0.46 -0.28 -0.55 8.34 7.99 3a7sA1 PHE 25 HA 0.02 0.06 0.61 -0.75 4.62 4.56 3a7sA1 PHE 25 HB2 -0.02 0.25 0.18 -0.04 3.15 3.53 3a7sA1 PHE 25 HB3 -0.01 -0.13 0.15 -0.04 3.06 3.03 3a7sA1 PHE 25 HD2 -0.03 -0.02 -0.01 -0.04 7.28 7.18 3a7sA1 PHE 25 HE2 -0.01 -0.07 -0.05 -0.04 7.38 7.20 3a7sA1 PHE 25 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 3a7sA1 GLY 26 H 0.09 0.39 -0.58 -0.55 8.43 7.78 3a7sA1 GLY 26 HA2 0.08 0.07 0.27 -0.51 4.01 3.93 3a7sA1 GLY 26 HA3 0.11 -0.09 0.58 -0.51 4.01 4.10 3a7sA1 CYS 27 H 0.14 0.18 -0.24 -0.55 8.50 8.03 3a7sA1 CYS 27 HA 0.12 0.23 0.48 -0.75 4.58 4.65 3a7sA1 CYS 27 HB2 0.06 0.06 0.04 -0.04 2.97 3.09 3a7sA1 CYS 27 HB3 0.09 0.07 0.02 -0.04 2.97 3.11 3a7sA1 ARG 28 H 0.15 0.64 0.34 -0.55 8.46 9.04 3a7sA1 ARG 28 HA 0.06 0.18 1.09 -0.75 4.34 4.92 3a7sA1 ARG 28 HB2 0.06 -0.05 0.08 -0.04 1.90 1.95 3a7sA1 ARG 28 HB3 0.03 -0.06 0.10 -0.04 1.80 1.83 3a7sA1 ARG 28 HG2 0.03 0.03 -0.17 -0.04 1.67 1.51 3a7sA1 ARG 28 HG3 0.10 0.19 -0.15 -0.04 1.67 1.76 3a7sA1 ARG 28 HD2 -0.15 -0.04 0.02 -0.04 3.22 3.01 3a7sA1 ARG 28 HD3 -0.06 -0.03 -0.00 -0.04 3.22 3.09 3a7sA1 GLY 29 H 0.06 0.10 0.21 -0.55 8.43 8.25 3a7sA1 GLY 29 HA2 0.08 -0.09 0.42 -0.51 4.01 3.91 3a7sA1 GLY 29 HA3 0.08 0.54 0.92 -0.51 4.01 5.04 3a7sA1 ALA 30 H 0.07 0.11 -0.03 -0.55 8.40 8.00 3a7sA1 ALA 30 HA 0.14 0.37 0.79 -0.75 4.34 4.89 3a7sA1 ALA 30 HB3 0.11 0.01 -0.25 -0.04 1.41 1.25 3a7sA1 GLN 31 H 0.08 0.69 0.23 -0.55 8.47 8.92 3a7sA1 GLN 31 HA 0.05 0.17 0.85 -0.75 4.36 4.68 3a7sA1 GLN 31 HB2 0.02 -0.06 0.11 -0.04 2.15 2.18 3a7sA1 GLN 31 HB3 0.03 -0.01 -0.12 -0.04 2.02 1.88 3a7sA1 GLN 31 HG2 0.03 0.11 -0.28 -0.04 2.40 2.22 3a7sA1 GLN 31 HG3 0.02 -0.02 -0.33 -0.04 2.39 2.01 3a7sA1 GLN 31 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.86 3a7sA1 GLN 31 HE22 -0.00 -0.02 -0.15 -0.04 7.69 7.48 3a7sA1 VAL 32 H 0.04 0.16 0.16 -0.55 8.24 8.05 3a7sA1 VAL 32 HA 0.07 0.38 1.24 -0.75 4.13 5.07 3a7sA1 VAL 32 HB 0.11 0.03 0.15 -0.04 2.12 2.38 3a7sA1 VAL 32 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.88 3a7sA1 VAL 32 HG23 0.14 -0.00 -0.29 -0.04 0.95 0.76 3a7sA1 GLU 33 H 0.01 0.78 0.39 -0.55 8.60 9.23 3a7sA1 GLU 33 HA -0.08 0.11 0.86 -0.75 4.29 4.44 3a7sA1 GLU 33 HB2 -0.06 0.04 0.01 -0.04 2.09 2.05 3a7sA1 GLU 33 HB3 -0.11 -0.05 -0.02 -0.04 1.99 1.76 3a7sA1 GLU 33 HG2 -0.12 0.01 -0.04 -0.04 2.34 2.14 3a7sA1 GLU 33 HG3 -0.12 -0.01 0.08 -0.04 2.34 2.24 3a7sA1 GLU 34 H -0.25 0.15 0.20 -0.55 8.60 8.15 3a7sA1 GLU 34 HA -0.27 0.13 0.79 -0.75 4.29 4.19 3a7sA1 GLU 34 HB2 -0.37 -0.07 0.13 -0.04 2.09 1.74 3a7sA1 GLU 34 HB3 -1.04 -0.02 0.14 -0.04 1.99 1.04 3a7sA1 GLU 34 HG2 -1.30 0.08 -0.05 -0.04 2.34 1.02 3a7sA1 GLU 34 HG3 -0.37 0.04 0.07 -0.04 2.34 2.04 3a7sA1 ILE 35 H -0.27 0.84 0.45 -0.55 8.25 8.72 3a7sA1 ILE 35 HA -0.29 0.11 0.83 -0.75 4.18 4.08 3a7sA1 ILE 35 HB -0.01 0.03 -0.07 -0.04 1.89 1.80 3a7sA1 ILE 35 HG12 -0.09 -0.01 -0.24 -0.04 1.49 1.11 3a7sA1 ILE 35 HG13 -0.02 0.00 -0.22 -0.04 1.21 0.93 3a7sA1 ILE 35 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.64 3a7sA1 ILE 35 HD13 -0.45 0.02 -0.19 -0.04 0.88 0.22 3a7sA1 TRP 36 H 0.04 0.09 0.19 -0.55 7.97 7.74 3a7sA1 TRP 36 HA 0.08 0.22 0.80 -0.75 4.62 4.96 3a7sA1 TRP 36 HB2 -0.00 0.00 0.02 -0.04 3.23 3.21 3a7sA1 TRP 36 HB3 0.02 -0.01 0.13 -0.04 3.23 3.33 3a7sA1 TRP 36 HD1 0.07 0.01 0.12 -0.04 7.22 7.39 3a7sA1 TRP 36 HE1 0.02 0.00 0.02 -0.04 10.20 10.20 3a7sA1 TRP 36 HE3 -0.01 -0.00 -0.04 -0.04 7.59 7.50 3a7sA1 TRP 36 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.40 3a7sA1 TRP 36 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 3a7sA1 TRP 36 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 3a7sA1 SER 37 H 0.08 0.13 0.08 -0.55 8.46 8.21 3a7sA1 SER 37 HA 0.14 0.18 0.85 -0.75 4.49 4.91 3a7sA1 SER 37 HB2 0.11 0.14 -0.09 -0.04 3.95 4.06 3a7sA1 SER 37 HB3 0.06 0.02 0.06 -0.04 3.93 4.02 3a7sA1 LEU 38 H 0.11 0.21 0.08 -0.55 8.37 8.23 3a7sA1 LEU 38 HA 0.31 0.17 0.49 -0.75 4.35 4.56 3a7sA1 LEU 38 HB2 0.03 0.00 0.03 -0.04 1.64 1.67 3a7sA1 LEU 38 HB3 -0.03 0.02 0.04 -0.04 1.64 1.63 3a7sA1 LEU 38 HG 0.08 -0.02 -0.15 -0.04 1.64 1.51 3a7sA1 LEU 38 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 3a7sA1 LEU 38 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 3a7sA1 GLU 39 H 0.11 -0.00 -0.31 -0.55 8.60 7.85 3a7sA1 GLU 39 HA 0.04 0.15 0.37 -0.75 4.29 4.09 3a7sA1 GLU 39 HB2 0.05 0.07 0.10 -0.04 2.09 2.27 3a7sA1 GLU 39 HB3 0.07 -0.09 0.10 -0.04 1.99 2.03 3a7sA1 GLU 39 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 3a7sA1 GLU 39 HG3 0.03 -0.28 -0.03 -0.04 2.34 2.03 3a7sA1 PRO 40 HA -0.03 0.09 0.36 -0.51 4.44 4.35 3a7sA1 PRO 40 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 3a7sA1 PRO 40 HB3 -0.07 0.03 0.10 -0.04 2.02 2.03 3a7sA1 PRO 40 HG2 -0.05 0.06 0.09 -0.04 2.03 2.09 3a7sA1 PRO 40 HG3 -0.10 0.11 0.12 -0.04 2.03 2.11 3a7sA1 PRO 40 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 3a7sA1 PRO 40 HD3 -0.02 0.21 0.24 -0.04 3.65 4.04 3a7sA1 GLU 41 H 0.04 0.07 -0.45 -0.55 8.60 7.72 3a7sA1 GLU 41 HA 0.02 0.10 0.46 -0.75 4.29 4.12 3a7sA1 GLU 41 HB2 0.03 0.03 -0.03 -0.04 2.09 2.07 3a7sA1 GLU 41 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 3a7sA1 GLU 41 HG2 0.02 -0.08 0.01 -0.04 2.34 2.25 3a7sA1 GLU 41 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 3a7sA1 ASN 42 H 0.08 0.15 -0.18 -0.55 8.53 8.04 3a7sA1 ASN 42 HA -0.01 0.04 0.34 -0.75 4.76 4.38 3a7sA1 ASN 42 HB2 0.03 -0.11 0.08 -0.04 2.88 2.84 3a7sA1 ASN 42 HB3 0.08 0.28 -0.00 -0.04 2.79 3.11 3a7sA1 ASN 42 HD21 -0.24 -0.16 0.05 -0.04 7.03 6.64 3a7sA1 ASN 42 HD22 -0.22 0.46 0.00 -0.04 7.74 7.94 3a7sA1 PHE 43 H 0.24 0.18 -0.72 -0.55 8.34 7.49 3a7sA1 PHE 43 HA -0.07 0.15 0.73 -0.75 4.62 4.68 3a7sA1 PHE 43 HB2 -0.11 0.08 0.03 -0.04 3.15 3.11 3a7sA1 PHE 43 HB3 -0.15 -0.06 -0.07 -0.04 3.06 2.74 3a7sA1 PHE 43 HD2 -0.13 0.05 -0.20 -0.04 7.28 6.96 3a7sA1 PHE 43 HE2 -0.11 0.05 -0.04 -0.04 7.38 7.24 3a7sA1 PHE 43 HZ -0.10 -0.03 -0.15 -0.04 7.32 7.01 3a7sA1 GLU 44 H 0.07 0.38 0.01 -0.55 8.60 8.52 3a7sA1 GLU 44 HA 0.02 -0.02 0.42 -0.75 4.29 3.95 3a7sA1 GLU 44 HB2 0.01 0.11 0.15 -0.04 2.09 2.33 3a7sA1 GLU 44 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 3a7sA1 GLU 44 HG2 0.02 0.36 0.23 -0.04 2.34 2.91 3a7sA1 GLU 44 HG3 0.01 -0.07 0.06 -0.04 2.34 2.29 3a7sA1 LYS 45 H -0.01 0.18 -0.51 -0.55 8.42 7.53 3a7sA1 LYS 45 HA -0.01 0.09 0.43 -0.75 4.32 4.08 3a7sA1 LYS 45 HB2 -0.03 0.04 0.01 -0.04 1.87 1.85 3a7sA1 LYS 45 HB3 -0.03 0.02 -0.09 -0.04 1.79 1.66 3a7sA1 LYS 45 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 3a7sA1 LYS 45 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 3a7sA1 LYS 45 HD2 -0.01 0.03 0.05 -0.04 1.69 1.73 3a7sA1 LYS 45 HD3 -0.00 0.05 0.05 -0.04 1.68 1.74 3a7sA1 LYS 45 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 3a7sA1 LYS 45 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 3a7sA1 LEU 46 H -0.04 0.34 -0.23 -0.55 8.37 7.88 3a7sA1 LEU 46 HA -0.05 0.14 0.59 -0.75 4.35 4.28 3a7sA1 LEU 46 HB2 -0.07 0.03 0.05 -0.04 1.64 1.62 3a7sA1 LEU 46 HB3 -0.07 -0.07 -0.05 -0.04 1.64 1.42 3a7sA1 LEU 46 HG -0.12 -0.00 -0.05 -0.04 1.64 1.43 3a7sA1 LEU 46 HD13 -0.20 -0.08 0.07 -0.04 0.93 0.68 3a7sA1 LEU 46 HD23 -0.28 -0.03 -0.07 -0.04 0.89 0.47 3a7sA1 LYS 47 H -0.01 0.25 -0.15 -0.55 8.42 7.95 3a7sA1 LYS 47 HA -0.05 -0.26 0.24 -0.75 4.32 3.50 3a7sA1 LYS 47 HB2 0.00 -0.06 0.12 -0.04 1.87 1.89 3a7sA1 LYS 47 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.82 3a7sA1 LYS 47 HG2 0.00 0.52 0.16 -0.04 1.46 2.11 3a7sA1 LYS 47 HG3 0.01 0.02 -0.12 -0.04 1.46 1.33 3a7sA1 LYS 47 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3a7sA1 LYS 47 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.61 3a7sA1 LYS 47 HE2 0.00 -0.01 0.10 -0.04 2.99 3.04 3a7sA1 LYS 47 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 3a7sA1 PRO 48 HA -0.05 -0.05 0.48 -0.51 4.44 4.31 3a7sA1 PRO 48 HB2 -0.33 0.03 -0.01 -0.04 2.28 1.93 3a7sA1 PRO 48 HB3 -0.06 0.00 0.13 -0.04 2.02 2.05 3a7sA1 PRO 48 HG2 -0.15 -0.02 0.23 -0.04 2.03 2.04 3a7sA1 PRO 48 HG3 -0.02 -0.01 0.13 -0.04 2.03 2.08 3a7sA1 PRO 48 HD2 -0.00 0.18 0.42 -0.04 3.68 4.23 3a7sA1 PRO 48 HD3 0.03 0.04 0.17 -0.04 3.65 3.85 3a7sA1 VAL 49 H -0.01 0.13 0.16 -0.55 8.24 7.97 3a7sA1 VAL 49 HA -0.11 0.19 0.81 -0.75 4.13 4.27 3a7sA1 VAL 49 HB 0.02 -0.07 0.12 -0.04 2.12 2.14 3a7sA1 VAL 49 HG13 0.20 -0.02 -0.11 -0.04 0.97 1.00 3a7sA1 VAL 49 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 3a7sA1 HIS 50 H -0.10 0.69 0.39 -0.55 8.41 8.84 3a7sA1 HIS 50 HA 0.14 0.07 0.70 -0.75 4.63 4.78 3a7sA1 HIS 50 HB2 0.08 0.05 -0.03 -0.04 3.26 3.33 3a7sA1 HIS 50 HB3 0.04 -0.02 0.06 -0.04 3.20 3.24 3a7sA1 HIS 50 HD2 0.04 0.03 -0.31 -0.04 6.97 6.68 3a7sA1 HIS 50 HE1 -0.68 -0.10 -0.07 -0.04 7.75 6.85 3a7sA1 GLY 51 H 0.38 0.27 0.18 -0.55 8.43 8.71 3a7sA1 GLY 51 HA2 0.34 0.09 0.45 -0.51 4.01 4.38 3a7sA1 GLY 51 HA3 0.18 0.13 0.55 -0.51 4.01 4.36 3a7sA1 LEU 52 H 0.46 0.55 0.40 -0.55 8.37 9.22 3a7sA1 LEU 52 HA 0.28 0.20 1.18 -0.75 4.35 5.26 3a7sA1 LEU 52 HB2 0.43 -0.08 0.12 -0.04 1.64 2.06 3a7sA1 LEU 52 HB3 0.27 0.09 0.01 -0.04 1.64 1.96 3a7sA1 LEU 52 HG 0.32 -0.06 -0.18 -0.04 1.64 1.68 3a7sA1 LEU 52 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 3a7sA1 LEU 52 HD23 0.21 0.01 -0.05 -0.04 0.89 1.01 3a7sA1 ILE 53 H 0.25 0.56 0.22 -0.55 8.25 8.72 3a7sA1 ILE 53 HA 0.27 0.28 0.99 -0.75 4.18 4.97 3a7sA1 ILE 53 HB 0.23 -0.11 0.03 -0.04 1.89 2.01 3a7sA1 ILE 53 HG12 0.18 -0.06 -0.31 -0.04 1.49 1.26 3a7sA1 ILE 53 HG13 0.12 -0.02 -0.19 -0.04 1.21 1.07 3a7sA1 ILE 53 HG23 0.30 0.00 -0.21 -0.04 0.93 0.98 3a7sA1 ILE 53 HD13 0.13 0.03 -0.30 -0.04 0.88 0.70 3a7sA1 PHE 54 H 0.39 0.84 0.34 -0.55 8.34 9.35 3a7sA1 PHE 54 HA 0.22 0.21 1.15 -0.75 4.62 5.44 3a7sA1 PHE 54 HB2 0.39 -0.05 -0.13 -0.04 3.15 3.33 3a7sA1 PHE 54 HB3 0.36 -0.05 0.08 -0.04 3.06 3.41 3a7sA1 PHE 54 HD2 0.22 -0.03 -0.05 -0.04 7.28 7.38 3a7sA1 PHE 54 HE2 -0.02 -0.02 -0.18 -0.04 7.38 7.12 3a7sA1 PHE 54 HZ -0.12 0.02 -0.17 -0.04 7.32 7.01 3a7sA1 LEU 55 H -0.07 0.65 0.35 -0.55 8.37 8.75 3a7sA1 LEU 55 HA -0.45 0.34 0.94 -0.75 4.35 4.42 3a7sA1 LEU 55 HB2 -0.05 -0.06 0.12 -0.04 1.64 1.62 3a7sA1 LEU 55 HB3 -0.11 -0.00 -0.07 -0.04 1.64 1.41 3a7sA1 LEU 55 HG -1.96 -0.00 -0.17 -0.04 1.64 -0.53 3a7sA1 LEU 55 HD13 0.03 -0.03 -0.32 -0.04 0.93 0.58 3a7sA1 LEU 55 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3a7sA1 PHE 56 H -0.44 0.51 0.31 -0.55 8.34 8.17 3a7sA1 PHE 56 HA -0.31 0.20 0.68 -0.75 4.62 4.44 3a7sA1 PHE 56 HB2 -0.23 0.14 0.05 -0.04 3.15 3.07 3a7sA1 PHE 56 HB3 -0.53 0.00 -0.32 -0.04 3.06 2.17 3a7sA1 PHE 56 HD2 -0.28 0.16 -0.39 -0.04 7.28 6.73 3a7sA1 PHE 56 HE2 0.24 -0.10 -0.15 -0.04 7.38 7.33 3a7sA1 PHE 56 HZ 0.54 -0.04 -0.14 -0.04 7.32 7.64 3a7sA1 LYS 57 H -0.46 0.54 0.16 -0.55 8.42 8.10 3a7sA1 LYS 57 HA -0.58 0.00 0.54 -0.75 4.32 3.53 3a7sA1 LYS 57 HB2 -0.33 -0.01 0.21 -0.04 1.87 1.69 3a7sA1 LYS 57 HB3 -0.17 0.03 0.11 -0.04 1.79 1.72 3a7sA1 LYS 57 HG2 -0.09 -0.00 0.07 -0.04 1.46 1.39 3a7sA1 LYS 57 HG3 -0.12 0.04 0.05 -0.04 1.46 1.40 3a7sA1 LYS 57 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 3a7sA1 LYS 57 HD3 -0.40 0.02 0.08 -0.04 1.68 1.35 3a7sA1 LYS 57 HE2 -0.19 -0.05 0.06 -0.04 2.99 2.77 3a7sA1 LYS 57 HE3 0.02 -0.00 0.08 -0.04 2.99 3.04 3a7sA1 TRP 58 H -0.07 0.06 0.24 -0.55 7.97 7.65 3a7sA1 TRP 58 HA -0.25 -0.01 0.26 -0.75 4.62 3.87 3a7sA1 TRP 58 HB2 -0.30 -0.03 0.12 -0.04 3.23 2.99 3a7sA1 TRP 58 HB3 -0.17 0.01 0.08 -0.04 3.23 3.12 3a7sA1 TRP 58 HD1 -0.02 -0.01 -0.05 -0.04 7.22 7.10 3a7sA1 TRP 58 HE1 -0.04 0.02 -0.14 -0.04 10.20 10.00 3a7sA1 TRP 58 HE3 -0.11 0.02 -0.04 -0.04 7.59 7.41 3a7sA1 TRP 58 HZ2 -0.05 0.03 -0.03 -0.04 7.44 7.36 3a7sA1 TRP 58 HZ3 -0.06 0.01 -0.02 -0.04 7.13 7.01 3a7sA1 TRP 58 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 3a7sA1 GLN 59 H 0.19 0.09 0.03 -0.55 8.47 8.23 3a7sA1 GLN 59 HA -0.26 0.23 0.84 -0.75 4.36 4.42 3a7sA1 GLN 59 HB2 0.12 -0.09 0.16 -0.04 2.15 2.30 3a7sA1 GLN 59 HB3 -0.04 0.00 0.05 -0.04 2.02 2.00 3a7sA1 GLN 59 HG2 0.01 0.18 -0.10 -0.04 2.40 2.45 3a7sA1 GLN 59 HG3 -0.06 -0.05 -0.03 -0.04 2.39 2.21 3a7sA1 GLN 59 HE21 -0.09 -0.07 -0.06 -0.04 6.97 6.70 3a7sA1 GLN 59 HE22 -0.10 0.38 -0.30 -0.04 7.69 7.62 3a7sA1 PRO 60 HA -1.05 0.00 0.44 -0.51 4.44 3.32 3a7sA1 PRO 60 HB2 -0.52 0.03 -0.01 -0.04 2.28 1.74 3a7sA1 PRO 60 HB3 -1.66 0.01 0.06 -0.04 2.02 0.38 3a7sA1 PRO 60 HG2 -0.37 0.03 0.08 -0.04 2.03 1.73 3a7sA1 PRO 60 HG3 -0.43 0.04 0.04 -0.04 2.03 1.64 3a7sA1 PRO 60 HD2 -0.42 0.17 0.21 -0.04 3.68 3.61 3a7sA1 PRO 60 HD3 -0.91 0.14 -0.14 -0.04 3.65 2.71 3a7sA1 GLY 61 H -0.15 0.13 0.13 -0.55 8.43 8.00 3a7sA1 GLY 61 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.76 3a7sA1 GLY 61 HA3 -0.09 0.15 0.62 -0.51 4.01 4.17 3a7sA1 GLU 62 H -0.08 0.38 -0.47 -0.55 8.60 7.89 3a7sA1 GLU 62 HA 0.02 -0.04 0.34 -0.75 4.29 3.85 3a7sA1 GLU 62 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 3a7sA1 GLU 62 HB3 0.11 -0.03 0.06 -0.04 1.99 2.08 3a7sA1 GLU 62 HG2 0.09 0.17 -0.25 -0.04 2.34 2.31 3a7sA1 GLU 62 HG3 0.07 -0.05 -0.00 -0.04 2.34 2.32 3a7sA1 GLU 63 H 0.03 0.04 0.16 -0.55 8.60 8.29 3a7sA1 GLU 63 HA 0.04 0.10 0.53 -0.75 4.29 4.21 3a7sA1 GLU 63 HB2 0.02 0.12 0.04 -0.04 2.09 2.23 3a7sA1 GLU 63 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 3a7sA1 GLU 63 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 3a7sA1 GLU 63 HG3 0.01 -0.05 0.12 -0.04 2.34 2.39 3a7sA1 PRO 64 HA 0.08 0.04 0.43 -0.51 4.44 4.47 3a7sA1 PRO 64 HB2 0.04 -0.02 0.03 -0.04 2.28 2.28 3a7sA1 PRO 64 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 3a7sA1 PRO 64 HG2 0.03 0.08 0.11 -0.04 2.03 2.20 3a7sA1 PRO 64 HG3 0.03 -0.02 0.12 -0.04 2.03 2.12 3a7sA1 PRO 64 HD2 0.03 0.06 0.24 -0.04 3.68 3.98 3a7sA1 PRO 64 HD3 0.06 0.15 0.20 -0.04 3.65 4.02 3a7sA1 ALA 65 H 0.05 0.09 0.08 -0.55 8.40 8.08 3a7sA1 ALA 65 HA 0.01 0.18 0.52 -0.75 4.34 4.29 3a7sA1 ALA 65 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 3a7sA1 GLY 66 H 0.03 0.07 -0.54 -0.55 8.43 7.45 3a7sA1 GLY 66 HA2 0.01 0.13 0.45 -0.51 4.01 4.09 3a7sA1 GLY 66 HA3 0.01 0.17 0.18 -0.51 4.01 3.87 3a7sA1 SER 67 H 0.01 0.31 0.18 -0.55 8.46 8.41 3a7sA1 SER 67 HA 0.01 0.09 0.53 -0.75 4.49 4.36 3a7sA1 SER 67 HB2 0.01 -0.06 0.15 -0.04 3.95 4.02 3a7sA1 SER 67 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 3a7sA1 VAL 68 H 0.00 0.18 0.18 -0.55 8.24 8.06 3a7sA1 VAL 68 HA -0.02 0.21 0.54 -0.75 4.13 4.10 3a7sA1 VAL 68 HB -0.00 -0.05 0.20 -0.04 2.12 2.23 3a7sA1 VAL 68 HG13 -0.04 -0.00 -0.26 -0.04 0.97 0.63 3a7sA1 VAL 68 HG23 0.01 0.03 0.02 -0.04 0.95 0.98 3a7sA1 VAL 69 H -0.03 0.43 0.19 -0.55 8.24 8.28 3a7sA1 VAL 69 HA -0.02 -0.05 0.23 -0.75 4.13 3.55 3a7sA1 VAL 69 HB -0.04 -0.12 -0.07 -0.04 2.12 1.85 3a7sA1 VAL 69 HG13 0.08 0.00 -0.03 -0.04 0.97 0.98 3a7sA1 VAL 69 HG23 -0.14 0.12 0.02 -0.04 0.95 0.91 3a7sA1 GLN 70 H -0.02 0.31 0.33 -0.55 8.47 8.54 3a7sA1 GLN 70 HA -0.04 0.08 0.26 -0.75 4.36 3.91 3a7sA1 GLN 70 HB2 -0.01 0.09 0.18 -0.04 2.15 2.36 3a7sA1 GLN 70 HB3 -0.01 -0.21 0.24 -0.04 2.02 2.01 3a7sA1 GLN 70 HG2 -0.01 0.00 -0.06 -0.04 2.40 2.29 3a7sA1 GLN 70 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 3a7sA1 GLN 70 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 3a7sA1 GLN 70 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3a7sA1 ASP 71 H -0.01 0.13 0.06 -0.55 8.40 8.03 3a7sA1 ASP 71 HA -0.02 0.19 0.95 -0.75 4.63 4.99 3a7sA1 ASP 71 HB2 -0.01 0.03 0.04 -0.04 2.71 2.73 3a7sA1 ASP 71 HB3 -0.01 0.03 0.02 -0.04 2.70 2.71 3a7sA1 SER 72 H -0.03 0.15 -0.04 -0.55 8.46 7.99 3a7sA1 SER 72 HA -0.01 0.14 0.47 -0.75 4.49 4.33 3a7sA1 SER 72 HB2 -0.02 -0.07 -0.02 -0.04 3.95 3.80 3a7sA1 SER 72 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 3a7sA1 ARG 73 H -0.03 0.22 0.03 -0.55 8.46 8.13 3a7sA1 ARG 73 HA -0.03 0.14 0.60 -0.75 4.34 4.30 3a7sA1 ARG 73 HB2 -0.04 0.01 0.19 -0.04 1.90 2.02 3a7sA1 ARG 73 HB3 -0.01 0.04 0.10 -0.04 1.80 1.88 3a7sA1 ARG 73 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.53 3a7sA1 ARG 73 HG3 -0.11 0.05 0.00 -0.04 1.67 1.56 3a7sA1 ARG 73 HD2 0.13 0.05 -0.04 -0.04 3.22 3.32 3a7sA1 ARG 73 HD3 0.04 0.02 0.00 -0.04 3.22 3.25 3a7sA1 LEU 74 H -0.04 0.23 -0.78 -0.55 8.37 7.23 3a7sA1 LEU 74 HA -0.09 0.13 0.47 -0.75 4.35 4.11 3a7sA1 LEU 74 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 3a7sA1 LEU 74 HB3 -0.02 0.05 0.16 -0.04 1.64 1.79 3a7sA1 LEU 74 HG -0.05 -0.38 0.06 -0.04 1.64 1.22 3a7sA1 LEU 74 HD13 -0.01 0.08 0.20 -0.04 0.93 1.16 3a7sA1 LEU 74 HD23 -0.10 0.10 0.18 -0.04 0.89 1.03 3a7sA1 ASP 75 H -0.04 -0.03 -0.38 -0.55 8.40 7.40 3a7sA1 ASP 75 HA -0.03 0.32 0.71 -0.75 4.63 4.87 3a7sA1 ASP 75 HB2 -0.03 0.05 0.04 -0.04 2.71 2.73 3a7sA1 ASP 75 HB3 -0.02 0.00 0.03 -0.04 2.70 2.68 3a7sA1 THR 76 H -0.05 0.14 -0.18 -0.55 8.28 7.64 3a7sA1 THR 76 HA -0.02 0.21 0.77 -0.75 4.39 4.59 3a7sA1 THR 76 HB -0.02 0.00 0.07 -0.04 4.32 4.33 3a7sA1 THR 76 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.07 3a7sA1 ILE 77 H -0.07 0.11 -0.20 -0.55 8.25 7.54 3a7sA1 ILE 77 HA -0.04 0.16 0.73 -0.75 4.18 4.27 3a7sA1 ILE 77 HB -0.17 -0.01 0.02 -0.04 1.89 1.70 3a7sA1 ILE 77 HG12 -0.20 0.15 0.04 -0.04 1.49 1.44 3a7sA1 ILE 77 HG13 -0.57 -0.07 -0.07 -0.04 1.21 0.45 3a7sA1 ILE 77 HG23 -0.21 0.01 -0.22 -0.04 0.93 0.48 3a7sA1 ILE 77 HD13 -0.20 0.02 -0.23 -0.04 0.88 0.43 3a7sA1 PHE 78 H 0.15 0.19 0.02 -0.55 8.34 8.15 3a7sA1 PHE 78 HA -0.01 0.15 0.48 -0.75 4.62 4.49 3a7sA1 PHE 78 HB2 -0.03 0.10 -0.03 -0.04 3.15 3.14 3a7sA1 PHE 78 HB3 -0.01 -0.00 0.01 -0.04 3.06 3.01 3a7sA1 PHE 78 HD2 -0.03 0.03 -0.20 -0.04 7.28 7.04 3a7sA1 PHE 78 HE2 -0.03 -0.02 -0.20 -0.04 7.38 7.09 3a7sA1 PHE 78 HZ 0.22 -0.04 -0.20 -0.04 7.32 7.27 3a7sA1 PHE 79 H -0.33 0.38 0.13 -0.55 8.34 7.97 3a7sA1 PHE 79 HA -0.12 0.09 0.69 -0.75 4.62 4.53 3a7sA1 PHE 79 HB2 -0.12 0.01 -0.25 -0.04 3.15 2.75 3a7sA1 PHE 79 HB3 -0.16 0.06 0.04 -0.04 3.06 2.95 3a7sA1 PHE 79 HD2 -0.06 -0.01 -0.15 -0.04 7.28 7.02 3a7sA1 PHE 79 HE2 -0.02 -0.07 -0.45 -0.04 7.38 6.80 3a7sA1 PHE 79 HZ -0.00 0.23 -0.28 -0.04 7.32 7.23 3a7sA1 ALA 80 H -0.59 0.20 -0.02 -0.55 8.40 7.44 3a7sA1 ALA 80 HA -0.44 0.20 0.93 -0.75 4.34 4.28 3a7sA1 ALA 80 HB3 -0.19 0.01 -0.20 -0.04 1.41 0.99 3a7sA1 LYS 81 H -0.27 0.40 0.02 -0.55 8.42 8.01 3a7sA1 LYS 81 HA -0.32 0.21 0.60 -0.75 4.32 4.05 3a7sA1 LYS 81 HB2 -0.12 -0.14 -0.04 -0.04 1.87 1.53 3a7sA1 LYS 81 HB3 -0.10 0.13 -0.00 -0.04 1.79 1.78 3a7sA1 LYS 81 HG2 -0.05 0.23 -0.05 -0.04 1.46 1.54 3a7sA1 LYS 81 HG3 -0.05 -0.21 -0.18 -0.04 1.46 0.97 3a7sA1 LYS 81 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.63 3a7sA1 LYS 81 HD3 -0.02 -0.13 -0.03 -0.04 1.68 1.47 3a7sA1 LYS 81 HE2 0.00 -0.08 -0.06 -0.04 2.99 2.81 3a7sA1 LYS 81 HE3 -0.05 0.04 0.01 -0.04 2.99 2.96 3a7sA1 GLN 82 H -0.14 0.49 0.19 -0.55 8.47 8.45 3a7sA1 GLN 82 HA -0.17 0.04 0.52 -0.75 4.36 4.00 3a7sA1 GLN 82 HB2 -0.10 -0.14 -0.03 -0.04 2.15 1.84 3a7sA1 GLN 82 HB3 -0.16 0.04 -0.17 -0.04 2.02 1.69 3a7sA1 GLN 82 HG2 -0.17 0.02 -0.18 -0.04 2.40 2.03 3a7sA1 GLN 82 HG3 -0.15 0.02 -0.04 -0.04 2.39 2.18 3a7sA1 GLN 82 HE21 0.01 -0.05 0.11 -0.04 6.97 7.00 3a7sA1 GLN 82 HE22 -0.08 0.05 0.03 -0.04 7.69 7.65 3a7sA1 VAL 83 H -0.20 0.04 0.04 -0.55 8.24 7.57 3a7sA1 VAL 83 HA -0.12 0.23 0.86 -0.75 4.13 4.34 3a7sA1 VAL 83 HB -0.15 -0.09 0.09 -0.04 2.12 1.93 3a7sA1 VAL 83 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.73 3a7sA1 VAL 83 HG23 -0.09 0.05 -0.37 -0.04 0.95 0.50 3a7sA1 ILE 84 H -0.28 0.12 0.12 -0.55 8.25 7.66 3a7sA1 ILE 84 HA -0.16 0.18 0.72 -0.75 4.18 4.16 3a7sA1 ILE 84 HB -0.68 -0.03 0.12 -0.04 1.89 1.25 3a7sA1 ILE 84 HG12 -0.22 -0.03 0.04 -0.04 1.49 1.23 3a7sA1 ILE 84 HG13 -0.15 0.14 0.02 -0.04 1.21 1.17 3a7sA1 ILE 84 HG23 -0.23 -0.03 -0.05 -0.04 0.93 0.58 3a7sA1 ILE 84 HD13 -0.07 0.03 -0.18 -0.04 0.88 0.62 3a7sA1 ASN 85 H -0.11 0.23 0.18 -0.55 8.53 8.28 3a7sA1 ASN 85 HA -0.12 0.09 0.34 -0.75 4.76 4.30 3a7sA1 ASN 85 HB2 -0.04 -0.01 0.15 -0.04 2.88 2.95 3a7sA1 ASN 85 HB3 -0.02 0.05 -0.00 -0.04 2.79 2.78 3a7sA1 ASN 85 HD21 -0.05 0.04 0.02 -0.04 7.03 7.00 3a7sA1 ASN 85 HD22 -0.03 -0.01 0.07 -0.04 7.74 7.73 3a7sA1 ASN 86 H -0.08 0.14 -0.10 -0.55 8.53 7.94 3a7sA1 ASN 86 HA 0.01 0.08 0.35 -0.75 4.76 4.44 3a7sA1 ASN 86 HB2 0.08 -0.00 -0.04 -0.04 2.88 2.88 3a7sA1 ASN 86 HB3 0.17 0.18 -0.35 -0.04 2.79 2.75 3a7sA1 ASN 86 HD21 0.09 -0.09 0.03 -0.04 7.03 7.01 3a7sA1 ASN 86 HD22 0.13 0.85 0.17 -0.04 7.74 8.85 3a7sA1 ALA 87 H -0.45 0.25 -0.67 -0.55 8.40 7.00 3a7sA1 ALA 87 HA -0.72 0.16 0.63 -0.75 4.34 3.66 3a7sA1 ALA 87 HB3 -1.52 0.03 0.02 -0.04 1.41 -0.10 3a7sA1 ALA 88 H -0.25 0.51 -0.20 -0.55 8.40 7.91 3a7sA1 ALA 88 HA -0.24 -0.00 0.27 -0.75 4.34 3.62 3a7sA1 ALA 88 HB3 -0.06 0.01 0.13 -0.04 1.41 1.44 3a7sA1 ALA 89 H -0.46 0.22 -0.23 -0.55 8.40 7.38 3a7sA1 ALA 89 HA -1.58 0.03 0.34 -0.75 4.34 2.38 3a7sA1 ALA 89 HB3 -0.52 0.02 -0.02 -0.04 1.41 0.85 3a7sA1 THR 90 H -0.09 0.20 -0.17 -0.55 8.28 7.68 3a7sA1 THR 90 HA -0.00 0.02 0.33 -0.75 4.39 3.98 3a7sA1 THR 90 HB 0.07 0.14 0.06 -0.04 4.32 4.55 3a7sA1 THR 90 HG23 0.35 0.00 -0.10 -0.04 1.22 1.43 3a7sA1 GLN 91 H -0.22 0.52 -0.33 -0.55 8.47 7.89 3a7sA1 GLN 91 HA -0.10 0.02 0.33 -0.75 4.36 3.86 3a7sA1 GLN 91 HB2 -0.24 0.08 -0.09 -0.04 2.15 1.86 3a7sA1 GLN 91 HB3 -0.15 0.06 -0.05 -0.04 2.02 1.84 3a7sA1 GLN 91 HG2 -0.05 -0.02 -0.14 -0.04 2.40 2.15 3a7sA1 GLN 91 HG3 -0.09 -0.01 -0.08 -0.04 2.39 2.17 3a7sA1 GLN 91 HE21 -0.18 -0.03 -0.67 -0.04 6.97 6.05 3a7sA1 GLN 91 HE22 -0.15 0.04 -0.24 -0.04 7.69 7.30 3a7sA1 ALA 92 H -0.17 0.57 -0.13 -0.55 8.40 8.12 3a7sA1 ALA 92 HA 0.01 0.04 0.35 -0.75 4.34 3.99 3a7sA1 ALA 92 HB3 0.06 0.01 -0.09 -0.04 1.41 1.36 3a7sA1 ILE 93 H -0.13 0.50 -0.19 -0.55 8.25 7.87 3a7sA1 ILE 93 HA -0.01 -0.00 0.25 -0.75 4.18 3.66 3a7sA1 ILE 93 HB -0.07 0.10 0.09 -0.04 1.89 1.96 3a7sA1 ILE 93 HG12 -0.09 -0.05 -0.09 -0.04 1.49 1.22 3a7sA1 ILE 93 HG13 -0.22 0.00 -0.03 -0.04 1.21 0.92 3a7sA1 ILE 93 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.67 3a7sA1 ILE 93 HD13 -0.40 -0.01 -0.14 -0.04 0.88 0.28 3a7sA1 VAL 94 H -0.09 0.68 -0.12 -0.55 8.24 8.15 3a7sA1 VAL 94 HA -0.19 -0.03 0.31 -0.75 4.13 3.46 3a7sA1 VAL 94 HB -0.13 0.09 0.12 -0.04 2.12 2.16 3a7sA1 VAL 94 HG13 -0.32 -0.01 -0.19 -0.04 0.97 0.41 3a7sA1 VAL 94 HG23 -0.31 0.01 0.01 -0.04 0.95 0.61 3a7sA1 SER 95 H -0.02 0.57 -0.30 -0.55 8.46 8.16 3a7sA1 SER 95 HA 0.03 0.00 0.24 -0.75 4.49 4.00 3a7sA1 SER 95 HB2 0.08 0.08 0.02 -0.04 3.95 4.10 3a7sA1 SER 95 HB3 0.19 -0.00 -0.00 -0.04 3.93 4.07 3a7sA1 VAL 96 H 0.00 0.45 -0.40 -0.55 8.24 7.74 3a7sA1 VAL 96 HA 0.03 0.05 0.51 -0.75 4.13 3.96 3a7sA1 VAL 96 HB 0.04 0.15 0.10 -0.04 2.12 2.37 3a7sA1 VAL 96 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.73 3a7sA1 VAL 96 HG23 0.10 0.00 -0.12 -0.04 0.95 0.88 3a7sA1 LEU 97 H -0.06 0.49 -0.03 -0.55 8.37 8.23 3a7sA1 LEU 97 HA -0.05 0.01 0.37 -0.75 4.35 3.93 3a7sA1 LEU 97 HB2 -0.13 0.05 0.06 -0.04 1.64 1.58 3a7sA1 LEU 97 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.45 3a7sA1 LEU 97 HG -0.03 0.16 -0.09 -0.04 1.64 1.65 3a7sA1 LEU 97 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 3a7sA1 LEU 97 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.70 3a7sA1 LEU 98 H -0.20 0.70 -0.10 -0.55 8.37 8.23 3a7sA1 LEU 98 HA -0.15 0.07 0.52 -0.75 4.35 4.03 3a7sA1 LEU 98 HB2 -0.62 0.05 -0.05 -0.04 1.64 0.98 3a7sA1 LEU 98 HB3 -0.35 -0.02 0.08 -0.04 1.64 1.30 3a7sA1 LEU 98 HG -0.53 0.08 -0.09 -0.04 1.64 1.06 3a7sA1 LEU 98 HD13 -0.72 -0.02 -0.09 -0.04 0.93 0.05 3a7sA1 LEU 98 HD23 -0.20 -0.04 -0.16 -0.04 0.89 0.45 3a7sA1 ASN 99 H -0.05 0.30 -0.55 -0.55 8.53 7.68 3a7sA1 ASN 99 HA -0.00 0.16 0.92 -0.75 4.76 5.09 3a7sA1 ASN 99 HB2 0.01 0.17 0.09 -0.04 2.88 3.12 3a7sA1 ASN 99 HB3 0.00 -0.11 0.10 -0.04 2.79 2.74 3a7sA1 ASN 99 HD21 0.25 0.26 0.09 -0.04 7.03 7.59 3a7sA1 ASN 99 HD22 0.10 0.74 0.15 -0.04 7.74 8.69 3a7sA1 CYS 100 H -0.05 0.23 -0.24 -0.55 8.50 7.89 3a7sA1 CYS 100 HA -0.03 0.04 0.65 -0.75 4.58 4.49 3a7sA1 CYS 100 HB2 -0.03 0.17 0.12 -0.04 2.97 3.19 3a7sA1 CYS 100 HB3 -0.07 0.12 0.14 -0.04 2.97 3.12 3a7sA1 THR 101 H 0.01 0.07 0.20 -0.55 8.28 8.01 3a7sA1 THR 101 HA -0.02 0.25 0.75 -0.75 4.39 4.62 3a7sA1 THR 101 HB -0.01 -0.07 0.19 -0.04 4.32 4.40 3a7sA1 THR 101 HG23 -0.01 0.04 -0.20 -0.04 1.22 1.00 3a7sA1 HIS 102 H 0.05 0.12 0.08 -0.55 8.41 8.12 3a7sA1 HIS 102 HA 0.02 0.07 0.69 -0.75 4.63 4.66 3a7sA1 HIS 102 HB2 0.05 0.04 0.12 -0.04 3.26 3.44 3a7sA1 HIS 102 HB3 -0.19 0.06 0.12 -0.04 3.20 3.14 3a7sA1 HIS 102 HD2 0.13 0.00 0.04 -0.04 6.97 7.10 3a7sA1 HIS 102 HE1 0.12 0.08 0.02 -0.04 7.75 7.93 3a7sA1 GLN 103 H -0.40 0.14 0.21 -0.55 8.47 7.88 3a7sA1 GLN 103 HA -0.06 0.15 0.32 -0.75 4.36 4.02 3a7sA1 GLN 103 HB2 -0.23 -0.05 0.13 -0.04 2.15 1.97 3a7sA1 GLN 103 HB3 -0.07 0.02 0.08 -0.04 2.02 2.00 3a7sA1 GLN 103 HG2 -0.07 -0.02 0.07 -0.04 2.40 2.34 3a7sA1 GLN 103 HG3 -0.05 0.02 0.08 -0.04 2.39 2.40 3a7sA1 GLN 103 HE21 -0.04 0.14 0.01 -0.04 6.97 7.04 3a7sA1 GLN 103 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.58 3a7sA1 ASP 104 H 0.22 -0.00 -0.53 -0.55 8.40 7.54 3a7sA1 ASP 104 HA 0.10 0.17 0.77 -0.75 4.63 4.91 3a7sA1 ASP 104 HB2 0.51 -0.01 0.05 -0.04 2.71 3.23 3a7sA1 ASP 104 HB3 0.20 0.02 0.20 -0.04 2.70 3.08 3a7sA1 VAL 105 H 0.05 0.48 -0.24 -0.55 8.24 7.98 3a7sA1 VAL 105 HA 0.04 0.38 1.13 -0.75 4.13 4.92 3a7sA1 VAL 105 HB -0.10 0.02 0.06 -0.04 2.12 2.06 3a7sA1 VAL 105 HG13 -0.05 -0.02 -0.32 -0.04 0.97 0.54 3a7sA1 VAL 105 HG23 -0.35 -0.02 -0.24 -0.04 0.95 0.30 3a7sA1 HIS 106 H 0.13 0.65 0.21 -0.55 8.41 8.85 3a7sA1 HIS 106 HA -0.00 0.11 0.82 -0.75 4.63 4.80 3a7sA1 HIS 106 HB2 0.01 0.05 0.01 -0.04 3.26 3.30 3a7sA1 HIS 106 HB3 0.01 -0.04 0.24 -0.04 3.20 3.37 3a7sA1 HIS 106 HD2 0.01 0.05 0.01 -0.04 6.97 6.99 3a7sA1 HIS 106 HE1 0.02 -0.07 0.03 -0.04 7.75 7.69 3a7sA1 LEU 107 H -0.22 0.23 0.06 -0.55 8.37 7.90 3a7sA1 LEU 107 HA -0.06 0.07 0.32 -0.75 4.35 3.93 3a7sA1 LEU 107 HB2 -0.12 0.13 0.05 -0.04 1.64 1.66 3a7sA1 LEU 107 HB3 -0.17 -0.04 0.06 -0.04 1.64 1.45 3a7sA1 LEU 107 HG -0.10 -0.16 -0.24 -0.04 1.64 1.11 3a7sA1 LEU 107 HD13 -0.11 0.04 -0.13 -0.04 0.93 0.69 3a7sA1 LEU 107 HD23 -0.10 0.04 -0.10 -0.04 0.89 0.69 3a7sA1 GLY 108 H -0.60 -0.01 -0.25 -0.55 8.43 7.02 3a7sA1 GLY 108 HA2 0.19 0.05 0.31 -0.51 4.01 4.04 3a7sA1 GLY 108 HA3 0.08 0.28 0.51 -0.51 4.01 4.37 3a7sA1 GLU 109 H 0.09 0.20 0.15 -0.55 8.60 8.50 3a7sA1 GLU 109 HA 0.02 0.08 0.37 -0.75 4.29 4.01 3a7sA1 GLU 109 HB2 0.06 0.02 0.13 -0.04 2.09 2.27 3a7sA1 GLU 109 HB3 0.05 0.03 0.10 -0.04 1.99 2.13 3a7sA1 GLU 109 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.27 3a7sA1 GLU 109 HG3 0.04 0.01 0.03 -0.04 2.34 2.39 3a7sA1 THR 110 H 0.07 0.22 -0.03 -0.55 8.28 7.99 3a7sA1 THR 110 HA 0.04 0.05 0.44 -0.75 4.39 4.17 3a7sA1 THR 110 HB 0.14 0.25 0.17 -0.04 4.32 4.84 3a7sA1 THR 110 HG23 0.11 -0.00 -0.18 -0.04 1.22 1.11 3a7sA1 LEU 111 H -0.02 0.29 -0.16 -0.55 8.37 7.93 3a7sA1 LEU 111 HA -0.06 0.05 0.52 -0.75 4.35 4.12 3a7sA1 LEU 111 HB2 -0.11 0.19 -0.01 -0.04 1.64 1.66 3a7sA1 LEU 111 HB3 -0.17 0.01 -0.03 -0.04 1.64 1.40 3a7sA1 LEU 111 HG -0.28 -0.00 0.02 -0.04 1.64 1.34 3a7sA1 LEU 111 HD13 -0.34 0.04 -0.01 -0.04 0.93 0.57 3a7sA1 LEU 111 HD23 -0.71 -0.01 -0.07 -0.04 0.89 0.06 3a7sA1 SER 112 H -0.03 0.41 -0.31 -0.55 8.46 7.99 3a7sA1 SER 112 HA -0.04 0.08 0.38 -0.75 4.49 4.15 3a7sA1 SER 112 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 3a7sA1 SER 112 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.81 3a7sA1 GLU 113 H 0.04 0.51 -0.23 -0.55 8.60 8.37 3a7sA1 GLU 113 HA 0.18 0.02 0.41 -0.75 4.29 4.15 3a7sA1 GLU 113 HB2 0.02 0.15 0.17 -0.04 2.09 2.39 3a7sA1 GLU 113 HB3 -0.08 -0.06 -0.02 -0.04 1.99 1.78 3a7sA1 GLU 113 HG2 0.09 -0.05 0.04 -0.04 2.34 2.38 3a7sA1 GLU 113 HG3 0.04 0.12 0.10 -0.04 2.34 2.56 3a7sA1 PHE 114 H 0.15 0.39 -0.22 -0.55 8.34 8.11 3a7sA1 PHE 114 HA 0.01 -0.01 0.36 -0.75 4.62 4.22 3a7sA1 PHE 114 HB2 -0.05 0.01 0.11 -0.04 3.15 3.18 3a7sA1 PHE 114 HB3 -0.10 0.11 0.12 -0.04 3.06 3.14 3a7sA1 PHE 114 HD2 -0.06 0.01 -0.11 -0.04 7.28 7.07 3a7sA1 PHE 114 HE2 0.16 0.02 -0.23 -0.04 7.38 7.30 3a7sA1 PHE 114 HZ 0.14 0.03 -0.07 -0.04 7.32 7.38 3a7sA1 LYS 115 H 0.04 0.59 -0.25 -0.55 8.42 8.25 3a7sA1 LYS 115 HA -0.11 0.02 0.34 -0.75 4.32 3.82 3a7sA1 LYS 115 HB2 -0.07 0.06 0.11 -0.04 1.87 1.92 3a7sA1 LYS 115 HB3 -0.04 0.10 0.17 -0.04 1.79 1.98 3a7sA1 LYS 115 HG2 -0.04 -0.03 -0.15 -0.04 1.46 1.20 3a7sA1 LYS 115 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 3a7sA1 LYS 115 HD2 -0.09 -0.04 0.00 -0.04 1.69 1.52 3a7sA1 LYS 115 HD3 -0.05 -0.06 -0.00 -0.04 1.68 1.52 3a7sA1 LYS 115 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 3a7sA1 LYS 115 HE3 -0.05 0.23 0.11 -0.04 2.99 3.25 3a7sA1 GLU 116 H 0.02 0.55 -0.15 -0.55 8.60 8.47 3a7sA1 GLU 116 HA -0.10 0.01 0.36 -0.75 4.29 3.80 3a7sA1 GLU 116 HB2 0.18 0.08 0.17 -0.04 2.09 2.47 3a7sA1 GLU 116 HB3 -0.15 -0.08 0.02 -0.04 1.99 1.73 3a7sA1 GLU 116 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.25 3a7sA1 GLU 116 HG3 0.04 0.60 0.14 -0.04 2.34 3.08 3a7sA1 PHE 117 H 0.29 0.57 -0.08 -0.55 8.34 8.56 3a7sA1 PHE 117 HA -0.18 0.05 0.57 -0.75 4.62 4.31 3a7sA1 PHE 117 HB2 -0.16 0.07 0.10 -0.04 3.15 3.13 3a7sA1 PHE 117 HB3 -0.10 -0.06 0.04 -0.04 3.06 2.91 3a7sA1 PHE 117 HD2 -0.03 0.24 0.10 -0.04 7.28 7.55 3a7sA1 PHE 117 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.31 3a7sA1 PHE 117 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 3a7sA1 SER 118 H -0.42 0.56 -0.21 -0.55 8.46 7.85 3a7sA1 SER 118 HA -1.89 0.04 0.64 -0.75 4.49 2.52 3a7sA1 SER 118 HB2 -0.41 -0.10 0.09 -0.04 3.95 3.49 3a7sA1 SER 118 HB3 -0.77 -0.08 0.03 -0.04 3.93 3.07 3a7sA1 GLN 119 H -0.34 0.25 -0.47 -0.55 8.47 7.37 3a7sA1 GLN 119 HA -0.13 0.06 0.35 -0.75 4.36 3.89 3a7sA1 GLN 119 HB2 -0.16 0.10 0.18 -0.04 2.15 2.23 3a7sA1 GLN 119 HB3 -0.20 -0.06 0.10 -0.04 2.02 1.82 3a7sA1 GLN 119 HG2 -0.10 -0.07 -0.01 -0.04 2.40 2.18 3a7sA1 GLN 119 HG3 -0.09 -0.04 -0.27 -0.04 2.39 1.95 3a7sA1 GLN 119 HE21 -0.04 0.04 0.01 -0.04 6.97 6.95 3a7sA1 GLN 119 HE22 -0.05 -0.09 -0.03 -0.04 7.69 7.48 3a7sA1 SER 120 H -0.22 0.09 -0.24 -0.55 8.46 7.54 3a7sA1 SER 120 HA -0.03 0.30 0.95 -0.75 4.49 4.95 3a7sA1 SER 120 HB2 0.02 -0.06 0.17 -0.04 3.95 4.04 3a7sA1 SER 120 HB3 -0.03 0.00 0.00 -0.04 3.93 3.86 3a7sA1 PHE 121 H -0.11 0.57 -0.23 -0.55 8.34 8.02 3a7sA1 PHE 121 HA -0.04 0.00 0.63 -0.75 4.62 4.46 3a7sA1 PHE 121 HB2 -0.08 0.15 0.01 -0.04 3.15 3.19 3a7sA1 PHE 121 HB3 -0.05 -0.21 -0.02 -0.04 3.06 2.74 3a7sA1 PHE 121 HD2 -0.04 -0.02 -0.24 -0.04 7.28 6.94 3a7sA1 PHE 121 HE2 -0.01 -0.04 -0.04 -0.04 7.38 7.25 3a7sA1 PHE 121 HZ 0.03 -0.04 -0.02 -0.04 7.32 7.25 3a7sA1 ASP 122 H 0.06 0.00 0.16 -0.55 8.40 8.07 3a7sA1 ASP 122 HA 0.01 0.29 0.56 -0.75 4.63 4.74 3a7sA1 ASP 122 HB2 0.01 -0.05 0.22 -0.04 2.71 2.85 3a7sA1 ASP 122 HB3 0.01 0.11 0.14 -0.04 2.70 2.91 3a7sA1 ALA 123 H 0.02 0.19 0.19 -0.55 8.40 8.26 3a7sA1 ALA 123 HA -0.14 0.39 0.48 -0.75 4.34 4.32 3a7sA1 ALA 123 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 3a7sA1 ALA 124 H -0.02 0.15 -0.01 -0.55 8.40 7.97 3a7sA1 ALA 124 HA -0.07 0.11 0.48 -0.75 4.34 4.11 3a7sA1 ALA 124 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3a7sA1 MET 125 H -0.02 0.06 -0.39 -0.55 8.47 7.57 3a7sA1 MET 125 HA -0.06 0.05 0.41 -0.75 4.52 4.17 3a7sA1 MET 125 HB2 -0.08 -0.07 0.08 -0.04 2.15 2.04 3a7sA1 MET 125 HB3 0.04 0.15 0.08 -0.04 2.03 2.25 3a7sA1 MET 125 HG2 -0.48 0.00 0.05 -0.04 2.63 2.16 3a7sA1 MET 125 HG3 -0.69 0.07 -0.08 -0.04 2.56 1.82 3a7sA1 MET 125 HE3 -0.11 -0.01 -0.03 -0.04 2.10 1.91 3a7sA1 LYS 126 H 0.02 0.70 -0.08 -0.55 8.42 8.51 3a7sA1 LYS 126 HA 0.20 0.04 0.42 -0.75 4.32 4.22 3a7sA1 LYS 126 HB2 -0.19 0.08 0.17 -0.04 1.87 1.88 3a7sA1 LYS 126 HB3 -0.20 -0.08 -0.11 -0.04 1.79 1.36 3a7sA1 LYS 126 HG2 -0.15 -0.01 -0.02 -0.04 1.46 1.24 3a7sA1 LYS 126 HG3 -0.03 0.13 -0.15 -0.04 1.46 1.37 3a7sA1 LYS 126 HD2 -0.31 0.07 -0.07 -0.04 1.69 1.34 3a7sA1 LYS 126 HD3 -0.92 -0.15 -0.24 -0.04 1.68 0.32 3a7sA1 LYS 126 HE2 -0.46 -0.15 0.01 -0.04 2.99 2.35 3a7sA1 LYS 126 HE3 -0.32 -0.07 -0.11 -0.04 2.99 2.45 3a7sA1 GLY 127 H -0.06 0.42 -0.25 -0.55 8.43 7.99 3a7sA1 GLY 127 HA2 -0.04 0.01 0.37 -0.51 4.01 3.84 3a7sA1 GLY 127 HA3 -0.08 0.21 0.30 -0.51 4.01 3.93 3a7sA1 LEU 128 H 0.01 0.44 -0.13 -0.55 8.37 8.14 3a7sA1 LEU 128 HA 0.01 0.01 0.46 -0.75 4.35 4.07 3a7sA1 LEU 128 HB2 -0.01 0.06 0.15 -0.04 1.64 1.81 3a7sA1 LEU 128 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 3a7sA1 LEU 128 HG -0.01 -0.03 -0.00 -0.04 1.64 1.55 3a7sA1 LEU 128 HD13 -0.03 0.15 -0.04 -0.04 0.93 0.97 3a7sA1 LEU 128 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.74 3a7sA1 ALA 129 H 0.15 0.60 -0.22 -0.55 8.40 8.38 3a7sA1 ALA 129 HA 0.21 0.00 0.32 -0.75 4.34 4.12 3a7sA1 ALA 129 HB3 0.38 0.04 0.09 -0.04 1.41 1.88 3a7sA1 LEU 130 H 0.32 0.60 -0.16 -0.55 8.37 8.59 3a7sA1 LEU 130 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 3a7sA1 LEU 130 HB2 0.32 0.05 0.04 -0.04 1.64 2.01 3a7sA1 LEU 130 HB3 0.08 0.10 0.07 -0.04 1.64 1.84 3a7sA1 LEU 130 HG -0.11 -0.03 -0.22 -0.04 1.64 1.24 3a7sA1 LEU 130 HD13 -0.36 -0.02 -0.02 -0.04 0.93 0.49 3a7sA1 LEU 130 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 3a7sA1 SER 131 H 0.07 0.45 -0.31 -0.55 8.46 8.13 3a7sA1 SER 131 HA -0.00 -0.03 0.41 -0.75 4.49 4.11 3a7sA1 SER 131 HB2 0.02 0.11 0.16 -0.04 3.95 4.20 3a7sA1 SER 131 HB3 0.00 -0.06 -0.01 -0.04 3.93 3.82 3a7sA1 ASN 132 H 0.16 0.60 -0.27 -0.55 8.53 8.47 3a7sA1 ASN 132 HA 0.16 0.10 0.66 -0.75 4.76 4.93 3a7sA1 ASN 132 HB2 0.11 0.14 0.09 -0.04 2.88 3.18 3a7sA1 ASN 132 HB3 0.08 -0.11 0.17 -0.04 2.79 2.89 3a7sA1 ASN 132 HD21 0.04 -0.10 -0.02 -0.04 7.03 6.90 3a7sA1 ASN 132 HD22 0.06 0.22 -0.01 -0.04 7.74 7.97 3a7sA1 SER 133 H 0.23 0.36 -0.65 -0.55 8.46 7.85 3a7sA1 SER 133 HA 0.10 0.07 0.71 -0.75 4.49 4.62 3a7sA1 SER 133 HB2 0.11 0.18 0.08 -0.04 3.95 4.29 3a7sA1 SER 133 HB3 0.05 0.13 0.21 -0.04 3.93 4.27 3a7sA1 ASP 134 H 0.01 0.25 0.17 -0.55 8.40 8.29 3a7sA1 ASP 134 HA -0.11 0.15 0.36 -0.75 4.63 4.27 3a7sA1 ASP 134 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.73 3a7sA1 ASP 134 HB3 -0.05 0.02 0.02 -0.04 2.70 2.64 3a7sA1 VAL 135 H -0.02 0.11 -0.08 -0.55 8.24 7.71 3a7sA1 VAL 135 HA -0.03 0.12 0.37 -0.75 4.13 3.83 3a7sA1 VAL 135 HB 0.02 0.01 0.02 -0.04 2.12 2.13 3a7sA1 VAL 135 HG13 0.03 0.02 -0.02 -0.04 0.97 0.95 3a7sA1 VAL 135 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 3a7sA1 ILE 136 H -0.01 0.10 -0.20 -0.55 8.25 7.59 3a7sA1 ILE 136 HA 0.30 0.05 0.38 -0.75 4.18 4.15 3a7sA1 ILE 136 HB 0.01 0.15 0.08 -0.04 1.89 2.09 3a7sA1 ILE 136 HG12 -0.12 0.01 -0.03 -0.04 1.49 1.31 3a7sA1 ILE 136 HG13 -0.08 -0.12 -0.01 -0.04 1.21 0.96 3a7sA1 ILE 136 HG23 0.31 0.01 -0.16 -0.04 0.93 1.05 3a7sA1 ILE 136 HD13 -0.75 0.02 -0.03 -0.04 0.88 0.08 3a7sA1 ARG 137 H -0.26 0.57 -0.19 -0.55 8.46 8.03 3a7sA1 ARG 137 HA -1.74 0.00 0.45 -0.75 4.34 2.30 3a7sA1 ARG 137 HB2 -1.00 0.12 0.05 -0.04 1.90 1.02 3a7sA1 ARG 137 HB3 -0.49 0.03 0.10 -0.04 1.80 1.41 3a7sA1 ARG 137 HG2 -0.62 -0.01 -0.16 -0.04 1.67 0.84 3a7sA1 ARG 137 HG3 -1.82 -0.11 -0.00 -0.04 1.67 -0.31 3a7sA1 ARG 137 HD2 -0.50 0.15 -0.25 -0.04 3.22 2.57 3a7sA1 ARG 137 HD3 -0.88 0.03 -0.13 -0.04 3.22 2.19 3a7sA1 GLN 138 H -0.20 0.52 -0.28 -0.55 8.47 7.97 3a7sA1 GLN 138 HA -0.16 0.02 0.42 -0.75 4.36 3.88 3a7sA1 GLN 138 HB2 -0.09 0.07 0.22 -0.04 2.15 2.32 3a7sA1 GLN 138 HB3 -0.09 -0.06 -0.01 -0.04 2.02 1.83 3a7sA1 GLN 138 HG2 -0.10 -0.04 0.02 -0.04 2.40 2.23 3a7sA1 GLN 138 HG3 -0.15 0.01 0.02 -0.04 2.39 2.23 3a7sA1 GLN 138 HE21 -0.06 -0.06 -0.05 -0.04 6.97 6.76 3a7sA1 GLN 138 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.56 3a7sA1 VAL 139 H -0.05 0.60 -0.00 -0.55 8.24 8.24 3a7sA1 VAL 139 HA -0.07 0.04 0.45 -0.75 4.13 3.80 3a7sA1 VAL 139 HB -0.20 0.01 0.08 -0.04 2.12 1.98 3a7sA1 VAL 139 HG13 -0.53 -0.01 -0.17 -0.04 0.97 0.22 3a7sA1 VAL 139 HG23 0.00 0.04 0.02 -0.04 0.95 0.97 3a7sA1 HIS 140 H 0.03 0.61 -0.23 -0.55 8.41 8.28 3a7sA1 HIS 140 HA 0.09 -0.04 0.37 -0.75 4.63 4.30 3a7sA1 HIS 140 HB2 0.26 -0.03 0.12 -0.04 3.26 3.56 3a7sA1 HIS 140 HB3 -0.27 0.17 0.26 -0.04 3.20 3.31 3a7sA1 HIS 140 HD2 0.07 -0.05 -0.21 -0.04 6.97 6.74 3a7sA1 HIS 140 HE1 0.15 -0.11 0.05 -0.04 7.75 7.79 3a7sA1 ASN 141 H -0.03 0.81 0.01 -0.55 8.53 8.77 3a7sA1 ASN 141 HA 0.02 -0.00 0.45 -0.75 4.76 4.48 3a7sA1 ASN 141 HB2 -0.10 0.07 0.09 -0.04 2.88 2.89 3a7sA1 ASN 141 HB3 -0.05 -0.03 0.07 -0.04 2.79 2.74 3a7sA1 ASN 141 HD21 -0.21 0.40 0.20 -0.04 7.03 7.38 3a7sA1 ASN 141 HD22 -0.15 -0.07 0.01 -0.04 7.74 7.49 3a7sA1 SER 142 H -0.13 0.40 -0.56 -0.55 8.46 7.63 3a7sA1 SER 142 HA -0.26 -0.00 0.40 -0.75 4.49 3.87 3a7sA1 SER 142 HB2 -0.55 0.19 0.11 -0.04 3.95 3.66 3a7sA1 SER 142 HB3 -0.63 -0.11 0.06 -0.04 3.93 3.21 3a7sA1 PHE 143 H -0.05 0.45 -0.34 -0.55 8.34 7.85 3a7sA1 PHE 143 HA -0.08 0.13 0.88 -0.75 4.62 4.80 3a7sA1 PHE 143 HB2 -0.14 0.11 0.07 -0.04 3.15 3.15 3a7sA1 PHE 143 HB3 -0.07 -0.12 0.11 -0.04 3.06 2.94 3a7sA1 PHE 143 HD2 -0.13 0.15 0.02 -0.04 7.28 7.28 3a7sA1 PHE 143 HE2 -0.14 -0.04 -0.03 -0.04 7.38 7.13 3a7sA1 PHE 143 HZ -0.09 -0.03 -0.01 -0.04 7.32 7.15 3a7sA1 ALA 144 H -0.08 0.27 -0.24 -0.55 8.40 7.81 3a7sA1 ALA 144 HA -0.00 -0.02 0.69 -0.75 4.34 4.25 3a7sA1 ALA 144 HB3 -0.05 0.03 -0.11 -0.04 1.41 1.25 3a7sA1 ARG 145 H -0.03 0.23 -0.60 -0.55 8.46 7.51 3a7sA1 ARG 145 HA -0.04 0.15 0.15 -0.75 4.34 3.84 3a7sA1 ARG 145 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.83 3a7sA1 ARG 145 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 3a7sA1 ARG 145 HG2 -0.10 0.09 -0.07 -0.04 1.67 1.55 3a7sA1 ARG 145 HG3 -0.07 0.05 -0.10 -0.04 1.67 1.50 3a7sA1 ARG 145 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 3a7sA1 ARG 145 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.09 3a7sA1 ALA 162 HA 0.19 -0.09 0.21 -0.75 4.34 3.90 3a7sA1 ALA 162 HB3 0.11 -0.01 0.04 -0.04 1.41 1.51 3a7sA1 PHE 163 H 0.37 0.09 0.08 -0.55 8.34 8.33 3a7sA1 PHE 163 HA -0.03 0.20 0.83 -0.75 4.62 4.87 3a7sA1 PHE 163 HB2 -0.04 -0.04 -0.05 -0.04 3.15 2.98 3a7sA1 PHE 163 HB3 -0.31 0.01 -0.10 -0.04 3.06 2.62 3a7sA1 PHE 163 HD2 -0.10 -0.01 -0.71 -0.04 7.28 6.42 3a7sA1 PHE 163 HE2 -0.01 0.01 -0.34 -0.04 7.38 7.00 3a7sA1 PHE 163 HZ -0.02 -0.08 -0.19 -0.04 7.32 6.99 3a7sA1 HIS 164 H -0.32 0.59 0.28 -0.55 8.41 8.41 3a7sA1 HIS 164 HA -0.07 0.09 0.79 -0.75 4.63 4.68 3a7sA1 HIS 164 HB2 -0.31 -0.04 0.10 -0.04 3.26 2.98 3a7sA1 HIS 164 HB3 -0.82 0.16 0.15 -0.04 3.20 2.65 3a7sA1 HIS 164 HD2 -0.01 0.01 -0.14 -0.04 6.97 6.79 3a7sA1 HIS 164 HE1 -0.18 -0.13 0.01 -0.04 7.75 7.41 3a7sA1 PHE 165 H -0.05 0.13 0.15 -0.55 8.34 8.01 3a7sA1 PHE 165 HA -0.10 0.35 1.11 -0.75 4.62 5.22 3a7sA1 PHE 165 HB2 -0.13 -0.02 -0.02 -0.04 3.15 2.94 3a7sA1 PHE 165 HB3 -0.07 0.02 -0.11 -0.04 3.06 2.86 3a7sA1 PHE 165 HD2 -0.03 0.03 -0.25 -0.04 7.28 7.00 3a7sA1 PHE 165 HE2 0.08 0.01 -0.14 -0.04 7.38 7.29 3a7sA1 PHE 165 HZ 0.24 -0.00 -0.12 -0.04 7.32 7.40 3a7sA1 VAL 166 H 0.14 0.62 0.37 -0.55 8.24 8.82 3a7sA1 VAL 166 HA 0.03 0.25 1.00 -0.75 4.13 4.66 3a7sA1 VAL 166 HB 0.37 0.02 0.04 -0.04 2.12 2.52 3a7sA1 VAL 166 HG13 -0.10 0.01 -0.22 -0.04 0.97 0.62 3a7sA1 VAL 166 HG23 0.20 -0.03 -0.22 -0.04 0.95 0.86 3a7sA1 SER 167 H 0.02 0.49 0.33 -0.55 8.46 8.75 3a7sA1 SER 167 HA 0.18 0.34 1.19 -0.75 4.49 5.45 3a7sA1 SER 167 HB2 0.08 -0.04 0.08 -0.04 3.95 4.02 3a7sA1 SER 167 HB3 0.10 0.06 -0.05 -0.04 3.93 4.00 3a7sA1 TYR 168 H 0.34 0.62 0.38 -0.55 8.29 9.07 3a7sA1 TYR 168 HA 0.12 0.36 1.07 -0.75 4.56 5.35 3a7sA1 TYR 168 HB2 0.30 -0.11 0.19 -0.04 3.06 3.40 3a7sA1 TYR 168 HB3 0.29 0.00 -0.00 -0.04 2.98 3.24 3a7sA1 TYR 168 HD2 0.14 0.05 -0.16 -0.04 7.15 7.13 3a7sA1 TYR 168 HE2 0.03 0.00 -0.15 -0.04 6.85 6.69 3a7sA1 VAL 169 H 0.05 0.58 0.29 -0.55 8.24 8.60 3a7sA1 VAL 169 HA -0.50 0.18 0.91 -0.75 4.13 3.97 3a7sA1 VAL 169 HB -0.12 0.16 -0.01 -0.04 2.12 2.12 3a7sA1 VAL 169 HG13 0.01 0.00 -0.18 -0.04 0.97 0.77 3a7sA1 VAL 169 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 3a7sA1 PRO 170 HA -0.22 0.24 0.82 -0.51 4.44 4.77 3a7sA1 PRO 170 HB2 -0.26 -0.12 -0.09 -0.04 2.28 1.77 3a7sA1 PRO 170 HB3 -0.53 -0.05 -0.05 -0.04 2.02 1.35 3a7sA1 PRO 170 HG2 -0.49 -0.00 0.15 -0.04 2.03 1.65 3a7sA1 PRO 170 HG3 -1.68 0.05 0.07 -0.04 2.03 0.43 3a7sA1 PRO 170 HD2 -0.77 0.31 0.27 -0.04 3.68 3.45 3a7sA1 PRO 170 HD3 -2.62 0.04 0.05 -0.04 3.65 1.08 3a7sA1 VAL 171 H 0.01 0.95 0.31 -0.55 8.24 8.96 3a7sA1 VAL 171 HA 0.00 0.16 0.86 -0.75 4.13 4.40 3a7sA1 VAL 171 HB 0.32 -0.04 0.05 -0.04 2.12 2.41 3a7sA1 VAL 171 HG13 0.03 0.01 -0.09 -0.04 0.97 0.87 3a7sA1 VAL 171 HG23 0.04 0.05 -0.27 -0.04 0.95 0.74 3a7sA1 ASN 172 H 0.02 0.20 0.11 -0.55 8.53 8.31 3a7sA1 ASN 172 HA 0.02 0.01 0.35 -0.75 4.76 4.39 3a7sA1 ASN 172 HB2 0.06 0.17 -0.12 -0.04 2.88 2.95 3a7sA1 ASN 172 HB3 0.03 -0.01 0.21 -0.04 2.79 2.98 3a7sA1 ASN 172 HD21 0.01 0.07 -0.04 -0.04 7.03 7.02 3a7sA1 ASN 172 HD22 0.04 0.00 -0.11 -0.04 7.74 7.63 3a7sA1 GLY 173 H 0.00 0.03 -0.22 -0.55 8.43 7.69 3a7sA1 GLY 173 HA2 0.01 -0.08 0.31 -0.51 4.01 3.74 3a7sA1 GLY 173 HA3 0.01 0.13 0.64 -0.51 4.01 4.27 3a7sA1 ARG 174 H -0.02 0.30 -0.42 -0.55 8.46 7.77 3a7sA1 ARG 174 HA -0.14 0.20 1.00 -0.75 4.34 4.65 3a7sA1 ARG 174 HB2 -0.09 0.11 0.01 -0.04 1.90 1.89 3a7sA1 ARG 174 HB3 -0.42 -0.01 -0.06 -0.04 1.80 1.27 3a7sA1 ARG 174 HG2 -0.04 0.04 -0.30 -0.04 1.67 1.33 3a7sA1 ARG 174 HG3 0.02 0.13 -0.28 -0.04 1.67 1.51 3a7sA1 ARG 174 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.12 3a7sA1 ARG 174 HD3 0.16 -0.00 -0.07 -0.04 3.22 3.27 3a7sA1 LEU 175 H -0.24 0.80 0.15 -0.55 8.37 8.53 3a7sA1 LEU 175 HA -0.17 0.09 0.71 -0.75 4.35 4.23 3a7sA1 LEU 175 HB2 0.01 -0.05 -0.16 -0.04 1.64 1.39 3a7sA1 LEU 175 HB3 -0.07 0.12 -0.12 -0.04 1.64 1.53 3a7sA1 LEU 175 HG 0.12 -0.02 -0.28 -0.04 1.64 1.43 3a7sA1 LEU 175 HD13 0.27 -0.01 -0.20 -0.04 0.93 0.95 3a7sA1 LEU 175 HD23 0.10 -0.00 -0.21 -0.04 0.89 0.74 3a7sA1 TYR 176 H -0.01 0.50 0.27 -0.55 8.29 8.50 3a7sA1 TYR 176 HA 0.00 0.29 1.05 -0.75 4.56 5.15 3a7sA1 TYR 176 HB2 -0.03 0.09 0.04 -0.04 3.06 3.12 3a7sA1 TYR 176 HB3 -0.04 -0.02 -0.11 -0.04 2.98 2.77 3a7sA1 TYR 176 HD2 -0.05 0.04 -0.23 -0.04 7.15 6.86 3a7sA1 TYR 176 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.70 3a7sA1 GLU 177 H 0.09 0.54 0.34 -0.55 8.60 9.03 3a7sA1 GLU 177 HA -0.29 0.22 0.88 -0.75 4.29 4.35 3a7sA1 GLU 177 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 3a7sA1 GLU 177 HB3 -0.00 -0.09 0.12 -0.04 1.99 1.97 3a7sA1 GLU 177 HG2 -0.18 0.00 -0.21 -0.04 2.34 1.91 3a7sA1 GLU 177 HG3 -0.74 0.02 -0.08 -0.04 2.34 1.50 3a7sA1 LEU 178 H -0.08 0.84 0.30 -0.55 8.37 8.88 3a7sA1 LEU 178 HA 0.13 0.12 0.94 -0.75 4.35 4.80 3a7sA1 LEU 178 HB2 0.11 -0.05 0.17 -0.04 1.64 1.83 3a7sA1 LEU 178 HB3 0.27 0.02 -0.01 -0.04 1.64 1.88 3a7sA1 LEU 178 HG 0.09 -0.03 -0.42 -0.04 1.64 1.23 3a7sA1 LEU 178 HD13 0.12 0.02 -0.14 -0.04 0.93 0.90 3a7sA1 LEU 178 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 3a7sA1 ASP 179 H 0.23 0.30 -0.00 -0.55 8.40 8.38 3a7sA1 ASP 179 HA 0.14 0.21 0.95 -0.75 4.63 5.18 3a7sA1 ASP 179 HB2 0.20 0.02 -0.09 -0.04 2.71 2.81 3a7sA1 ASP 179 HB3 0.22 0.02 0.09 -0.04 2.70 2.99 3a7sA1 GLY 180 H 0.08 0.28 0.11 -0.55 8.43 8.35 3a7sA1 GLY 180 HA2 -0.17 0.25 0.38 -0.51 4.01 3.95 3a7sA1 GLY 180 HA3 -0.07 0.03 0.33 -0.51 4.01 3.79 3a7sA1 LEU 181 H 0.14 0.01 -0.42 -0.55 8.37 7.56 3a7sA1 LEU 181 HA -0.07 0.18 0.70 -0.75 4.35 4.41 3a7sA1 LEU 181 HB2 -0.25 -0.06 0.01 -0.04 1.64 1.30 3a7sA1 LEU 181 HB3 -0.02 0.02 0.02 -0.04 1.64 1.61 3a7sA1 LEU 181 HG -0.50 0.03 0.03 -0.04 1.64 1.16 3a7sA1 LEU 181 HD13 -0.32 0.02 -0.14 -0.04 0.93 0.45 3a7sA1 LEU 181 HD23 -2.15 -0.01 -0.04 -0.04 0.89 -1.35 3a7sA1 ARG 182 H 0.23 0.50 -0.24 -0.55 8.46 8.39 3a7sA1 ARG 182 HA 0.14 0.16 0.83 -0.75 4.34 4.72 3a7sA1 ARG 182 HB2 0.18 0.17 0.11 -0.04 1.90 2.31 3a7sA1 ARG 182 HB3 0.09 -0.08 0.12 -0.04 1.80 1.89 3a7sA1 ARG 182 HG2 0.18 0.07 -0.15 -0.04 1.67 1.73 3a7sA1 ARG 182 HG3 0.22 -0.09 -0.10 -0.04 1.67 1.66 3a7sA1 ARG 182 HD2 0.11 -0.04 -0.03 -0.04 3.22 3.22 3a7sA1 ARG 182 HD3 0.09 -0.02 0.02 -0.04 3.22 3.27 3a7sA1 GLU 183 H 0.08 0.11 0.11 -0.55 8.60 8.36 3a7sA1 GLU 183 HA 0.13 0.12 0.53 -0.75 4.29 4.32 3a7sA1 GLU 183 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 3a7sA1 GLU 183 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 3a7sA1 GLU 183 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 3a7sA1 GLU 183 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 3a7sA1 GLY 184 H -0.09 0.18 -0.27 -0.55 8.43 7.70 3a7sA1 GLY 184 HA2 -0.73 0.06 0.22 -0.51 4.01 3.04 3a7sA1 GLY 184 HA3 -0.28 0.21 0.29 -0.51 4.01 3.73 3a7sA1 PRO 185 HA -0.42 0.11 0.52 -0.51 4.44 4.14 3a7sA1 PRO 185 HB2 -0.24 -0.05 -0.11 -0.04 2.28 1.85 3a7sA1 PRO 185 HB3 -0.30 0.07 -0.00 -0.04 2.02 1.75 3a7sA1 PRO 185 HG2 -0.31 0.01 0.04 -0.04 2.03 1.73 3a7sA1 PRO 185 HG3 -0.33 0.11 -0.03 -0.04 2.03 1.73 3a7sA1 PRO 185 HD2 -0.52 0.21 0.22 -0.04 3.68 3.55 3a7sA1 PRO 185 HD3 -1.52 0.12 -0.03 -0.04 3.65 2.18 3a7sA1 ILE 186 H -0.01 0.61 0.32 -0.55 8.25 8.63 3a7sA1 ILE 186 HA 0.01 0.19 0.86 -0.75 4.18 4.49 3a7sA1 ILE 186 HB 0.03 -0.05 0.18 -0.04 1.89 2.02 3a7sA1 ILE 186 HG12 0.03 -0.00 -0.12 -0.04 1.49 1.35 3a7sA1 ILE 186 HG13 -0.02 0.13 -0.27 -0.04 1.21 1.01 3a7sA1 ILE 186 HG23 0.04 -0.03 -0.41 -0.04 0.93 0.49 3a7sA1 ILE 186 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.83 3a7sA1 ASP 187 H 0.06 0.71 0.19 -0.55 8.40 8.82 3a7sA1 ASP 187 HA -0.03 0.20 0.66 -0.75 4.63 4.71 3a7sA1 ASP 187 HB2 0.14 0.01 0.09 -0.04 2.71 2.92 3a7sA1 ASP 187 HB3 0.04 0.04 0.27 -0.04 2.70 3.00 3a7sA1 LEU 188 H -0.14 0.87 0.33 -0.55 8.37 8.88 3a7sA1 LEU 188 HA -0.01 0.13 0.75 -0.75 4.35 4.46 3a7sA1 LEU 188 HB2 -0.00 -0.01 -0.09 -0.04 1.64 1.49 3a7sA1 LEU 188 HB3 0.02 0.00 0.10 -0.04 1.64 1.72 3a7sA1 LEU 188 HG 0.06 0.09 -0.24 -0.04 1.64 1.51 3a7sA1 LEU 188 HD13 0.24 -0.02 -0.19 -0.04 0.93 0.92 3a7sA1 LEU 188 HD23 0.05 -0.00 -0.28 -0.04 0.89 0.62 3a7sA1 GLY 189 H -0.09 -0.02 -0.44 -0.55 8.43 7.33 3a7sA1 GLY 189 HA2 -0.06 -0.03 0.31 -0.51 4.01 3.73 3a7sA1 GLY 189 HA3 -0.04 0.12 0.41 -0.51 4.01 3.99 3a7sA1 ALA 190 H -0.04 0.06 0.20 -0.55 8.40 8.08 3a7sA1 ALA 190 HA -0.06 0.22 0.82 -0.75 4.34 4.57 3a7sA1 ALA 190 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.49 3a7sA1 CYS 191 H -0.01 0.76 0.29 -0.55 8.50 9.00 3a7sA1 CYS 191 HA 0.02 0.08 0.44 -0.75 4.58 4.37 3a7sA1 CYS 191 HB2 0.11 -0.06 0.04 -0.04 2.97 3.02 3a7sA1 CYS 191 HB3 0.05 0.17 -0.27 -0.04 2.97 2.88 3a7sA1 ASN 192 H 0.07 0.21 -0.01 -0.55 8.53 8.26 3a7sA1 ASN 192 HA 0.04 0.21 0.90 -0.75 4.76 5.16 3a7sA1 ASN 192 HB2 0.04 0.08 0.01 -0.04 2.88 2.96 3a7sA1 ASN 192 HB3 0.06 -0.05 0.00 -0.04 2.79 2.76 3a7sA1 ASN 192 HD21 0.05 0.05 -0.04 -0.04 7.03 7.05 3a7sA1 ASN 192 HD22 0.06 -0.07 -0.14 -0.04 7.74 7.55 3a7sA1 GLN 193 H 0.05 0.19 0.08 -0.55 8.47 8.24 3a7sA1 GLN 193 HA 0.05 0.07 0.23 -0.75 4.36 3.94 3a7sA1 GLN 193 HB2 0.05 0.01 0.15 -0.04 2.15 2.32 3a7sA1 GLN 193 HB3 0.08 -0.11 0.17 -0.04 2.02 2.12 3a7sA1 GLN 193 HG2 0.05 0.06 0.01 -0.04 2.40 2.47 3a7sA1 GLN 193 HG3 0.05 0.09 -0.09 -0.04 2.39 2.41 3a7sA1 GLN 193 HE21 -0.01 -0.22 0.02 -0.04 6.97 6.71 3a7sA1 GLN 193 HE22 0.00 0.11 0.02 -0.04 7.69 7.78 3a7sA1 ASP 194 H 0.12 0.09 -0.02 -0.55 8.40 8.04 3a7sA1 ASP 194 HA 0.25 0.13 0.42 -0.75 4.63 4.68 3a7sA1 ASP 194 HB2 0.11 0.05 0.01 -0.04 2.71 2.83 3a7sA1 ASP 194 HB3 0.15 0.04 0.13 -0.04 2.70 2.98 3a7sA1 ASP 195 H 0.16 0.27 -0.54 -0.55 8.40 7.74 3a7sA1 ASP 195 HA 0.01 0.19 0.92 -0.75 4.63 4.99 3a7sA1 ASP 195 HB2 -0.01 -0.03 0.20 -0.04 2.71 2.82 3a7sA1 ASP 195 HB3 0.03 0.05 -0.05 -0.04 2.70 2.68 3a7sA1 TRP 196 H 0.53 0.41 -0.05 -0.55 7.97 8.31 3a7sA1 TRP 196 HA -0.04 0.02 0.45 -0.75 4.62 4.29 3a7sA1 TRP 196 HB2 -0.02 -0.05 -0.05 -0.04 3.23 3.07 3a7sA1 TRP 196 HB3 -0.00 0.15 -0.00 -0.04 3.23 3.33 3a7sA1 TRP 196 HD1 0.02 0.21 0.12 -0.04 7.22 7.53 3a7sA1 TRP 196 HE1 0.02 0.37 0.08 -0.04 10.20 10.63 3a7sA1 TRP 196 HE3 -0.02 -0.07 -0.26 -0.04 7.59 7.20 3a7sA1 TRP 196 HZ2 0.05 -0.02 -0.43 -0.04 7.44 7.00 3a7sA1 TRP 196 HZ3 0.04 -0.04 -0.20 -0.04 7.13 6.89 3a7sA1 TRP 196 HH2 0.09 -0.09 -0.13 -0.04 7.19 7.02 3a7sA1 ILE 197 H -0.76 0.16 -0.24 -0.55 8.25 6.86 3a7sA1 ILE 197 HA -1.02 0.07 0.32 -0.75 4.18 2.80 3a7sA1 ILE 197 HB -0.49 -0.02 0.06 -0.04 1.89 1.40 3a7sA1 ILE 197 HG12 -0.50 0.05 -0.02 -0.04 1.49 0.97 3a7sA1 ILE 197 HG13 -1.19 0.02 -0.03 -0.04 1.21 -0.02 3a7sA1 ILE 197 HG23 -0.79 0.01 -0.19 -0.04 0.93 -0.08 3a7sA1 ILE 197 HD13 -1.12 -0.00 0.03 -0.04 0.88 -0.26 3a7sA1 SER 198 H -0.25 0.19 -0.16 -0.55 8.46 7.69 3a7sA1 SER 198 HA -0.21 0.02 0.35 -0.75 4.49 3.90 3a7sA1 SER 198 HB2 -0.09 0.10 0.05 -0.04 3.95 3.97 3a7sA1 SER 198 HB3 -0.09 0.02 0.06 -0.04 3.93 3.88 3a7sA1 ALA 199 H -0.09 0.20 -0.63 -0.55 8.40 7.34 3a7sA1 ALA 199 HA -0.05 0.08 0.59 -0.75 4.34 4.21 3a7sA1 ALA 199 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 3a7sA1 VAL 200 H -0.11 0.41 0.08 -0.55 8.24 8.07 3a7sA1 VAL 200 HA -0.05 0.11 0.59 -0.75 4.13 4.02 3a7sA1 VAL 200 HB 0.25 0.01 -0.02 -0.04 2.12 2.31 3a7sA1 VAL 200 HG13 -0.40 0.02 -0.06 -0.04 0.97 0.48 3a7sA1 VAL 200 HG23 -0.23 -0.03 -0.06 -0.04 0.95 0.60 3a7sA1 ARG 201 H -0.27 0.70 -0.05 -0.55 8.46 8.29 3a7sA1 ARG 201 HA -0.30 -0.05 0.28 -0.75 4.34 3.51 3a7sA1 ARG 201 HB2 -0.33 0.02 0.02 -0.04 1.90 1.57 3a7sA1 ARG 201 HB3 -0.19 0.18 0.09 -0.04 1.80 1.84 3a7sA1 ARG 201 HG2 -0.16 -0.06 -0.18 -0.04 1.67 1.22 3a7sA1 ARG 201 HG3 -0.26 -0.00 0.00 -0.04 1.67 1.37 3a7sA1 ARG 201 HD2 -0.13 0.03 -0.00 -0.04 3.22 3.07 3a7sA1 ARG 201 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.03 3a7sA1 PRO 202 HA -0.11 -0.02 0.43 -0.51 4.44 4.23 3a7sA1 PRO 202 HB2 -0.08 0.04 -0.03 -0.04 2.28 2.17 3a7sA1 PRO 202 HB3 -0.08 -0.01 0.09 -0.04 2.02 1.98 3a7sA1 PRO 202 HG2 -0.08 0.14 0.01 -0.04 2.03 2.05 3a7sA1 PRO 202 HG3 -0.07 0.04 0.08 -0.04 2.03 2.03 3a7sA1 PRO 202 HD2 -0.14 0.11 -0.35 -0.04 3.68 3.26 3a7sA1 PRO 202 HD3 -0.12 0.09 0.10 -0.04 3.65 3.68 3a7sA1 VAL 203 H -0.13 0.28 -0.32 -0.55 8.24 7.53 3a7sA1 VAL 203 HA -0.10 0.02 0.37 -0.75 4.13 3.67 3a7sA1 VAL 203 HB -0.15 0.12 0.16 -0.04 2.12 2.20 3a7sA1 VAL 203 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 3a7sA1 VAL 203 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 3a7sA1 ILE 204 H -0.28 0.65 -0.06 -0.55 8.25 8.01 3a7sA1 ILE 204 HA -0.42 0.02 0.38 -0.75 4.18 3.40 3a7sA1 ILE 204 HB -0.47 0.07 -0.00 -0.04 1.89 1.45 3a7sA1 ILE 204 HG12 -0.41 -0.02 -0.10 -0.04 1.49 0.92 3a7sA1 ILE 204 HG13 -0.61 -0.04 -0.05 -0.04 1.21 0.47 3a7sA1 ILE 204 HG23 -0.25 0.05 -0.12 -0.04 0.93 0.57 3a7sA1 ILE 204 HD13 -0.88 -0.00 -0.10 -0.04 0.88 -0.14 3a7sA1 GLU 205 H -0.20 0.60 -0.13 -0.55 8.60 8.32 3a7sA1 GLU 205 HA -0.15 -0.02 0.35 -0.75 4.29 3.70 3a7sA1 GLU 205 HB2 -0.12 0.09 0.12 -0.04 2.09 2.14 3a7sA1 GLU 205 HB3 -0.09 -0.06 -0.00 -0.04 1.99 1.80 3a7sA1 GLU 205 HG2 -0.11 -0.11 -0.01 -0.04 2.34 2.06 3a7sA1 GLU 205 HG3 -0.15 0.67 0.06 -0.04 2.34 2.88 3a7sA1 LYS 206 H -0.15 0.53 -0.07 -0.55 8.42 8.18 3a7sA1 LYS 206 HA -0.11 -0.01 0.40 -0.75 4.32 3.85 3a7sA1 LYS 206 HB2 -0.14 0.08 0.03 -0.04 1.87 1.80 3a7sA1 LYS 206 HB3 -0.10 -0.05 0.07 -0.04 1.79 1.67 3a7sA1 LYS 206 HG2 -0.12 0.51 0.26 -0.04 1.46 2.07 3a7sA1 LYS 206 HG3 -0.09 -0.03 0.05 -0.04 1.46 1.34 3a7sA1 LYS 206 HD2 -0.07 -0.04 0.03 -0.04 1.69 1.57 3a7sA1 LYS 206 HD3 -0.08 -0.09 0.03 -0.04 1.68 1.51 3a7sA1 LYS 206 HE2 -0.08 0.02 0.03 -0.04 2.99 2.92 3a7sA1 LYS 206 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.85 3a7sA1 ARG 207 H -0.26 0.39 -0.30 -0.55 8.46 7.74 3a7sA1 ARG 207 HA -0.43 0.01 0.37 -0.75 4.34 3.54 3a7sA1 ARG 207 HB2 -0.30 0.06 0.08 -0.04 1.90 1.70 3a7sA1 ARG 207 HB3 -0.48 0.10 0.10 -0.04 1.80 1.49 3a7sA1 ARG 207 HG2 -0.69 -0.00 -0.23 -0.04 1.67 0.71 3a7sA1 ARG 207 HG3 -0.71 -0.02 -0.02 -0.04 1.67 0.88 3a7sA1 ARG 207 HD2 -0.13 -0.00 -0.08 -0.04 3.22 2.97 3a7sA1 ARG 207 HD3 -0.25 -0.02 -0.11 -0.04 3.22 2.80 3a7sA1 ILE 208 H -0.36 0.66 -0.05 -0.55 8.25 7.95 3a7sA1 ILE 208 HA -0.50 0.04 0.38 -0.75 4.18 3.35 3a7sA1 ILE 208 HB -0.21 0.07 0.09 -0.04 1.89 1.80 3a7sA1 ILE 208 HG12 -0.50 -0.02 -0.06 -0.04 1.49 0.86 3a7sA1 ILE 208 HG13 -0.46 0.16 0.01 -0.04 1.21 0.87 3a7sA1 ILE 208 HG23 -0.25 -0.02 -0.12 -0.04 0.93 0.50 3a7sA1 ILE 208 HD13 -0.09 -0.03 -0.15 -0.04 0.88 0.57 3a7sA1 GLN 209 H -0.17 0.55 -0.32 -0.55 8.47 7.98 3a7sA1 GLN 209 HA -0.01 -0.01 0.45 -0.75 4.36 4.03 3a7sA1 GLN 209 HB2 -0.06 0.00 0.11 -0.04 2.15 2.16 3a7sA1 GLN 209 HB3 -0.09 0.24 0.27 -0.04 2.02 2.40 3a7sA1 GLN 209 HG2 -0.03 -0.00 -0.03 -0.04 2.40 2.29 3a7sA1 GLN 209 HG3 -0.01 -0.06 -0.23 -0.04 2.39 2.05 3a7sA1 GLN 209 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3a7sA1 GLN 209 HE22 0.02 -0.03 0.01 -0.04 7.69 7.64 3a7sA1 LYS 210 H -0.14 0.59 0.04 -0.55 8.42 8.36 3a7sA1 LYS 210 HA 0.02 0.00 0.40 -0.75 4.32 3.99 3a7sA1 LYS 210 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 3a7sA1 LYS 210 HB3 -0.07 0.02 0.12 -0.04 1.79 1.82 3a7sA1 LYS 210 HG2 -0.32 0.09 0.06 -0.04 1.46 1.25 3a7sA1 LYS 210 HG3 -0.02 0.03 -0.33 -0.04 1.46 1.11 3a7sA1 LYS 210 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.63 3a7sA1 LYS 210 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 3a7sA1 LYS 210 HE2 0.10 0.02 -0.06 -0.04 2.99 3.01 3a7sA1 LYS 210 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 3a7sA1 TYR 211 H -0.06 0.33 -0.53 -0.55 8.29 7.48 3a7sA1 TYR 211 HA 0.09 0.08 0.65 -0.75 4.56 4.62 3a7sA1 TYR 211 HB2 -0.03 0.03 0.08 -0.04 3.06 3.10 3a7sA1 TYR 211 HB3 0.30 0.18 0.01 -0.04 2.98 3.43 3a7sA1 TYR 211 HD2 0.08 -0.02 -0.21 -0.04 7.15 6.96 3a7sA1 TYR 211 HE2 -0.26 -0.05 -0.12 -0.04 6.85 6.38 3a7sA1 SER 212 H 0.17 0.56 -0.06 -0.55 8.46 8.59 3a7sA1 SER 212 HA 0.33 0.01 0.43 -0.75 4.49 4.51 3a7sA1 SER 212 HB2 0.12 0.09 0.28 -0.04 3.95 4.39 3a7sA1 SER 212 HB3 0.17 -0.10 0.06 -0.04 3.93 4.02 3a7sA1 GLU 213 H 0.10 0.74 0.03 -0.55 8.60 8.93 3a7sA1 GLU 213 HA 0.07 0.00 0.37 -0.75 4.29 3.98 3a7sA1 GLU 213 HB2 0.06 0.04 0.07 -0.04 2.09 2.22 3a7sA1 GLU 213 HB3 0.04 -0.05 0.03 -0.04 1.99 1.98 3a7sA1 GLU 213 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 3a7sA1 GLU 213 HG3 0.04 0.28 0.05 -0.04 2.34 2.67 3a7sA1 GLY 214 H 0.14 0.26 -0.61 -0.55 8.43 7.68 3a7sA1 GLY 214 HA2 0.07 0.09 0.65 -0.51 4.01 4.30 3a7sA1 GLY 214 HA3 0.10 0.01 0.33 -0.51 4.01 3.94 3a7sA1 GLU 215 H 0.12 0.44 -0.50 -0.55 8.60 8.10 3a7sA1 GLU 215 HA 0.11 0.03 0.29 -0.75 4.29 3.96 3a7sA1 GLU 215 HB2 0.05 0.09 -0.20 -0.04 2.09 1.99 3a7sA1 GLU 215 HB3 0.05 -0.10 0.22 -0.04 1.99 2.12 3a7sA1 GLU 215 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 3a7sA1 GLU 215 HG3 0.06 0.10 -0.07 -0.04 2.34 2.38 3a7sA1 ILE 216 H 0.18 0.71 -0.12 -0.55 8.25 8.47 3a7sA1 ILE 216 HA 0.03 0.06 0.69 -0.75 4.18 4.20 3a7sA1 ILE 216 HB 0.07 -0.10 0.16 -0.04 1.89 1.98 3a7sA1 ILE 216 HG12 -0.05 0.00 -0.02 -0.04 1.49 1.38 3a7sA1 ILE 216 HG13 0.05 0.13 -0.22 -0.04 1.21 1.13 3a7sA1 ILE 216 HG23 -0.32 0.02 -0.08 -0.04 0.93 0.51 3a7sA1 ILE 216 HD13 0.03 -0.01 -0.00 -0.04 0.88 0.86 3a7sA1 ARG 217 H 0.05 0.13 0.18 -0.55 8.46 8.27 3a7sA1 ARG 217 HA 0.04 0.06 0.39 -0.75 4.34 4.07 3a7sA1 ARG 217 HB2 0.19 0.01 0.17 -0.04 1.90 2.23 3a7sA1 ARG 217 HB3 0.85 -0.02 -0.05 -0.04 1.80 2.53 3a7sA1 ARG 217 HG2 0.13 -0.01 0.03 -0.04 1.67 1.77 3a7sA1 ARG 217 HG3 0.06 0.03 0.05 -0.04 1.67 1.76 3a7sA1 ARG 217 HD2 0.16 -0.01 0.01 -0.04 3.22 3.34 3a7sA1 ARG 217 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 3a7sA1 PHE 218 H -0.19 0.26 0.26 -0.55 8.34 8.12 3a7sA1 PHE 218 HA 0.37 0.14 0.61 -0.75 4.62 4.99 3a7sA1 PHE 218 HB2 -0.08 0.04 0.15 -0.04 3.15 3.22 3a7sA1 PHE 218 HB3 0.19 0.10 -0.13 -0.04 3.06 3.18 3a7sA1 PHE 218 HD2 0.32 0.17 -0.32 -0.04 7.28 7.42 3a7sA1 PHE 218 HE2 0.24 -0.02 -0.10 -0.04 7.38 7.45 3a7sA1 PHE 218 HZ 0.18 -0.03 -0.03 -0.04 7.32 7.40 3a7sA1 ASN 219 H 0.21 0.71 0.41 -0.55 8.53 9.32 3a7sA1 ASN 219 HA 0.25 0.12 0.72 -0.75 4.76 5.11 3a7sA1 ASN 219 HB2 0.00 0.03 -0.22 -0.04 2.88 2.65 3a7sA1 ASN 219 HB3 0.04 -0.08 -0.03 -0.04 2.79 2.69 3a7sA1 ASN 219 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 3a7sA1 ASN 219 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 3a7sA1 LEU 220 H 0.20 0.28 0.24 -0.55 8.37 8.54 3a7sA1 LEU 220 HA 0.39 0.27 1.28 -0.75 4.35 5.54 3a7sA1 LEU 220 HB2 0.49 0.01 -0.09 -0.04 1.64 2.00 3a7sA1 LEU 220 HB3 0.24 0.02 0.07 -0.04 1.64 1.93 3a7sA1 LEU 220 HG 0.16 -0.03 -0.28 -0.04 1.64 1.45 3a7sA1 LEU 220 HD13 0.27 0.04 0.00 -0.04 0.93 1.20 3a7sA1 LEU 220 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 3a7sA1 MET 221 H 0.23 0.81 0.44 -0.55 8.47 9.40 3a7sA1 MET 221 HA -0.00 0.17 1.17 -0.75 4.52 5.11 3a7sA1 MET 221 HB2 0.20 -0.03 0.01 -0.04 2.15 2.29 3a7sA1 MET 221 HB3 0.12 0.04 0.01 -0.04 2.03 2.16 3a7sA1 MET 221 HG2 -0.02 0.06 -0.24 -0.04 2.63 2.39 3a7sA1 MET 221 HG3 0.13 -0.05 -0.45 -0.04 2.56 2.15 3a7sA1 MET 221 HE3 -0.00 0.01 -0.29 -0.04 2.10 1.78 3a7sA1 ALA 222 H 0.03 0.69 0.39 -0.55 8.40 8.96 3a7sA1 ALA 222 HA 0.16 0.21 1.10 -0.75 4.34 5.06 3a7sA1 ALA 222 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.39 3a7sA1 ILE 223 H 0.17 0.67 0.30 -0.55 8.25 8.85 3a7sA1 ILE 223 HA 0.10 0.27 0.90 -0.75 4.18 4.69 3a7sA1 ILE 223 HB 0.17 -0.03 0.10 -0.04 1.89 2.09 3a7sA1 ILE 223 HG12 0.11 0.02 -0.13 -0.04 1.49 1.44 3a7sA1 ILE 223 HG13 0.14 -0.09 -0.20 -0.04 1.21 1.02 3a7sA1 ILE 223 HG23 0.17 0.01 -0.18 -0.04 0.93 0.90 3a7sA1 ILE 223 HD13 0.08 -0.00 -0.13 -0.04 0.88 0.78 3a7sA1 VAL 224 H 0.05 0.58 0.30 -0.55 8.24 8.62 3a7sA1 VAL 224 HA -0.23 0.07 1.11 -0.75 4.13 4.33 3a7sA1 VAL 224 HB -0.08 0.36 0.12 -0.04 2.12 2.49 3a7sA1 VAL 224 HG13 -0.03 -0.07 -0.31 -0.04 0.97 0.53 3a7sA1 VAL 224 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 3a7sA1 SER 225 H -0.18 0.54 0.29 -0.55 8.46 8.57 3a7sA1 SER 225 HA 0.20 0.32 0.61 -0.75 4.49 4.87 3a7sA1 SER 225 HB2 0.07 -0.07 0.20 -0.04 3.95 4.12 3a7sA1 SER 225 HB3 0.01 0.09 0.14 -0.04 3.93 4.13 3a7sA1 ASP 226 H 0.09 0.10 -0.14 -0.55 8.40 7.91 3a7sA1 ASP 226 HA 0.03 0.28 0.65 -0.75 4.63 4.84 3a7sA1 ASP 226 HB2 0.03 0.02 -0.03 -0.04 2.71 2.69 3a7sA1 ASP 226 HB3 0.04 0.02 -0.29 -0.04 2.70 2.43