============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 6 0.840 7.178 1.042 -13.292 -99.200 -91.000 TYR 8 0.840 4.444 8.010 -5.833 -99.200 -91.000 TYR 30 0.840 2.476 0.559 1.501 -99.200 -91.000 HIS 32 0.900 3.269 -7.474 -5.765 -99.200 -91.000 HIS 36 0.900 6.675 -7.432 -8.797 -99.200 -91.000 TYR 37 0.840 7.601 -1.169 -9.911 -99.200 -91.000 TYR 39 0.840 13.196 5.664 -6.203 -99.200 -91.000 TYR 40 0.840 8.528 3.804 -5.497 -99.200 -91.000 TRP 47 1.040 7.200 4.226 -1.285 -99.200 -91.000 TRP6 47 1.020 6.426 1.962 -1.398 -99.200 -91.000 HIS 53 0.900 -4.186 11.618 -1.481 -99.200 -91.000 TYR 60 0.840 -5.554 2.665 -12.352 -99.200 -91.000 PHE 61 1.000 -4.809 0.796 -8.531 -99.200 -91.000 PHE 76 1.000 -5.574 -8.638 1.043 -99.200 -91.000 TRP 77 1.040 -6.173 0.050 -0.699 -99.200 -91.000 TRP6 77 1.020 -7.624 1.276 -2.159 -99.200 -91.000 PHE 92 1.000 2.658 -6.424 -18.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3sA3 GLU 1 HA 0.08 -0.01 0.16 -0.75 4.29 3.77 2a3sA3 GLU 1 HB2 0.03 -0.01 0.07 -0.04 2.09 2.13 2a3sA3 GLU 1 HB3 0.05 -0.03 0.19 -0.04 1.99 2.16 2a3sA3 GLU 1 HG2 0.06 -0.03 0.04 -0.04 2.34 2.36 2a3sA3 GLU 1 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 2a3sA3 SER 2 H -0.03 0.17 0.11 -0.55 8.46 8.16 2a3sA3 SER 2 HA -0.09 0.16 0.86 -0.75 4.49 4.66 2a3sA3 SER 2 HB2 -0.08 0.04 -0.01 -0.04 3.95 3.86 2a3sA3 SER 2 HB3 -0.17 0.01 -0.06 -0.04 3.93 3.66 2a3sA3 LYS 3 H -0.31 0.14 0.02 -0.55 8.42 7.72 2a3sA3 LYS 3 HA -1.90 0.21 0.91 -0.75 4.32 2.79 2a3sA3 LYS 3 HB2 -0.60 -0.02 0.07 -0.04 1.87 1.27 2a3sA3 LYS 3 HB3 -0.62 0.01 -0.08 -0.04 1.79 1.06 2a3sA3 LYS 3 HG2 -0.24 0.01 0.17 -0.04 1.46 1.37 2a3sA3 LYS 3 HG3 -0.14 -0.02 0.06 -0.04 1.46 1.32 2a3sA3 LYS 3 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.58 2a3sA3 LYS 3 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2a3sA3 LYS 3 HE2 0.28 -0.04 -0.05 -0.04 2.99 3.13 2a3sA3 LYS 3 HE3 0.23 0.00 -0.09 -0.04 2.99 3.09 2a3sA3 PRO 4 HA -0.26 0.09 0.42 -0.51 4.44 4.18 2a3sA3 PRO 4 HB2 -0.22 0.05 0.10 -0.04 2.28 2.16 2a3sA3 PRO 4 HB3 -0.20 -0.01 -0.01 -0.04 2.02 1.76 2a3sA3 PRO 4 HG2 -0.22 0.05 -0.04 -0.04 2.03 1.77 2a3sA3 PRO 4 HG3 -0.21 0.03 -0.06 -0.04 2.03 1.75 2a3sA3 PRO 4 HD2 -0.59 0.07 0.09 -0.04 3.68 3.21 2a3sA3 PRO 4 HD3 -0.54 0.24 -0.69 -0.04 3.65 2.62 2a3sA3 PRO 5 HA -0.71 0.15 0.53 -0.51 4.44 3.90 2a3sA3 PRO 5 HB2 -0.02 0.05 0.09 -0.04 2.28 2.36 2a3sA3 PRO 5 HB3 -0.15 -0.02 0.10 -0.04 2.02 1.91 2a3sA3 PRO 5 HG2 0.17 0.04 0.08 -0.04 2.03 2.28 2a3sA3 PRO 5 HG3 -0.14 -0.03 0.02 -0.04 2.03 1.84 2a3sA3 PRO 5 HD2 -0.36 0.42 -0.67 -0.04 3.68 3.02 2a3sA3 PRO 5 HD3 -0.62 0.05 -0.20 -0.04 3.65 2.84 2a3sA3 TYR 6 H -0.02 0.19 0.10 -0.55 8.29 8.01 2a3sA3 TYR 6 HA -0.07 0.16 0.60 -0.75 4.56 4.49 2a3sA3 TYR 6 HB2 0.06 -0.16 -0.04 -0.04 3.06 2.88 2a3sA3 TYR 6 HB3 0.00 -0.01 0.05 -0.04 2.98 2.98 2a3sA3 TYR 6 HD2 -0.20 -0.04 -0.12 -0.04 7.15 6.74 2a3sA3 TYR 6 HE2 -1.18 0.02 -0.12 -0.04 6.85 5.52 2a3sA3 SER 7 H 0.08 0.17 0.09 -0.55 8.46 8.25 2a3sA3 SER 7 HA -0.07 0.14 0.31 -0.75 4.49 4.11 2a3sA3 SER 7 HB2 0.08 -0.01 0.05 -0.04 3.95 4.02 2a3sA3 SER 7 HB3 0.07 -0.06 0.06 -0.04 3.93 3.97 2a3sA3 TYR 8 H 0.13 0.20 0.07 -0.55 8.29 8.14 2a3sA3 TYR 8 HA 0.17 0.14 0.78 -0.75 4.56 4.90 2a3sA3 TYR 8 HB2 0.11 0.03 0.19 -0.04 3.06 3.35 2a3sA3 TYR 8 HB3 0.12 0.00 0.13 -0.04 2.98 3.20 2a3sA3 TYR 8 HD2 0.17 -0.01 0.01 -0.04 7.15 7.27 2a3sA3 TYR 8 HE2 0.26 0.01 -0.04 -0.04 6.85 7.03 2a3sA3 ALA 9 H 0.22 0.11 -0.07 -0.55 8.40 8.12 2a3sA3 ALA 9 HA 0.30 0.09 0.31 -0.75 4.34 4.29 2a3sA3 ALA 9 HB3 0.17 0.08 -0.13 -0.04 1.41 1.49 2a3sA3 GLN 10 H 0.17 0.15 -0.02 -0.55 8.47 8.23 2a3sA3 GLN 10 HA 0.06 0.13 0.63 -0.75 4.36 4.42 2a3sA3 GLN 10 HB2 0.11 0.09 -0.06 -0.04 2.15 2.24 2a3sA3 GLN 10 HB3 0.01 0.16 -0.14 -0.04 2.02 2.01 2a3sA3 GLN 10 HG2 0.10 0.01 -0.17 -0.04 2.40 2.30 2a3sA3 GLN 10 HG3 0.14 -0.14 -0.07 -0.04 2.39 2.28 2a3sA3 GLN 10 HE21 0.11 0.16 0.06 -0.04 6.97 7.27 2a3sA3 GLN 10 HE22 0.11 -0.17 0.04 -0.04 7.69 7.63 2a3sA3 LEU 11 H 0.19 0.09 0.02 -0.55 8.37 8.11 2a3sA3 LEU 11 HA 0.17 0.17 0.32 -0.75 4.35 4.26 2a3sA3 LEU 11 HB2 0.05 -0.00 -0.14 -0.04 1.64 1.51 2a3sA3 LEU 11 HB3 -0.05 0.09 0.08 -0.04 1.64 1.71 2a3sA3 LEU 11 HG -0.07 0.03 0.04 -0.04 1.64 1.61 2a3sA3 LEU 11 HD13 0.36 0.06 0.06 -0.04 0.93 1.37 2a3sA3 LEU 11 HD23 0.29 -0.01 0.12 -0.04 0.89 1.25 2a3sA3 ILE 12 H 0.13 -0.08 -0.94 -0.55 8.25 6.81 2a3sA3 ILE 12 HA -0.17 0.11 0.41 -0.75 4.18 3.78 2a3sA3 ILE 12 HB 0.20 0.15 -0.04 -0.04 1.89 2.15 2a3sA3 ILE 12 HG12 0.24 -0.19 -0.25 -0.04 1.49 1.26 2a3sA3 ILE 12 HG13 0.15 0.07 -0.12 -0.04 1.21 1.27 2a3sA3 ILE 12 HG23 -0.82 0.00 -0.11 -0.04 0.93 -0.04 2a3sA3 ILE 12 HD13 0.04 0.02 -0.23 -0.04 0.88 0.67 2a3sA3 VAL 13 H 0.20 0.21 -0.09 -0.55 8.24 8.01 2a3sA3 VAL 13 HA 0.01 0.03 0.33 -0.75 4.13 3.74 2a3sA3 VAL 13 HB -0.03 0.03 0.17 -0.04 2.12 2.25 2a3sA3 VAL 13 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 2a3sA3 VAL 13 HG23 -0.09 0.07 0.09 -0.04 0.95 0.98 2a3sA3 GLN 14 H -0.05 0.45 -0.05 -0.55 8.47 8.27 2a3sA3 GLN 14 HA -0.03 0.02 0.29 -0.75 4.36 3.88 2a3sA3 GLN 14 HB2 -0.01 0.04 0.08 -0.04 2.15 2.21 2a3sA3 GLN 14 HB3 -0.15 0.01 -0.11 -0.04 2.02 1.73 2a3sA3 GLN 14 HG2 0.05 -0.03 0.02 -0.04 2.40 2.39 2a3sA3 GLN 14 HG3 0.13 -0.02 -0.04 -0.04 2.39 2.42 2a3sA3 GLN 14 HE21 0.37 0.01 -0.02 -0.04 6.97 7.29 2a3sA3 GLN 14 HE22 0.38 -0.04 -0.03 -0.04 7.69 7.97 2a3sA3 ALA 15 H -0.27 0.01 -1.16 -0.55 8.40 6.43 2a3sA3 ALA 15 HA -1.08 0.02 0.35 -0.75 4.34 2.88 2a3sA3 ALA 15 HB3 -0.30 -0.10 0.24 -0.04 1.41 1.21 2a3sA3 ILE 16 H -0.33 0.98 0.12 -0.55 8.25 8.46 2a3sA3 ILE 16 HA -0.21 0.04 0.39 -0.75 4.18 3.65 2a3sA3 ILE 16 HB -0.12 0.07 -0.24 -0.04 1.89 1.56 2a3sA3 ILE 16 HG12 -0.34 -0.07 -0.07 -0.04 1.49 0.97 2a3sA3 ILE 16 HG13 -0.33 0.07 -0.18 -0.04 1.21 0.73 2a3sA3 ILE 16 HG23 -0.04 -0.02 -0.46 -0.04 0.93 0.37 2a3sA3 ILE 16 HD13 -0.52 -0.04 -0.25 -0.04 0.88 0.03 2a3sA3 SER 17 H -0.17 1.05 0.05 -0.55 8.46 8.84 2a3sA3 SER 17 HA -0.01 0.02 0.37 -0.75 4.49 4.11 2a3sA3 SER 17 HB2 -0.03 -0.05 -0.08 -0.04 3.95 3.75 2a3sA3 SER 17 HB3 0.02 0.00 -0.07 -0.04 3.93 3.84 2a3sA3 SER 18 H -0.12 0.31 -0.38 -0.55 8.46 7.72 2a3sA3 SER 18 HA 0.12 0.06 0.45 -0.75 4.49 4.36 2a3sA3 SER 18 HB2 0.20 -0.06 0.05 -0.04 3.95 4.09 2a3sA3 SER 18 HB3 0.30 0.12 -0.02 -0.04 3.93 4.29 2a3sA3 ALA 19 H -0.00 0.05 -1.00 -0.55 8.40 6.91 2a3sA3 ALA 19 HA 0.21 -0.02 0.30 -0.75 4.34 4.07 2a3sA3 ALA 19 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 2a3sA3 GLN 20 H 0.07 0.01 0.08 -0.55 8.47 8.09 2a3sA3 GLN 20 HA 0.03 0.08 0.33 -0.75 4.36 4.05 2a3sA3 GLN 20 HB2 0.01 -0.09 0.21 -0.04 2.15 2.23 2a3sA3 GLN 20 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2a3sA3 GLN 20 HG2 0.00 -0.01 0.05 -0.04 2.40 2.41 2a3sA3 GLN 20 HG3 0.03 0.07 0.09 -0.04 2.39 2.54 2a3sA3 GLN 20 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 2a3sA3 GLN 20 HE22 0.04 -0.02 0.03 -0.04 7.69 7.70 2a3sA3 ASP 21 H -0.01 -0.07 -0.00 -0.55 8.40 7.76 2a3sA3 ASP 21 HA 0.00 0.19 0.68 -0.75 4.63 4.75 2a3sA3 ASP 21 HB2 -0.04 -0.06 0.12 -0.04 2.71 2.69 2a3sA3 ASP 21 HB3 -0.03 -0.10 0.09 -0.04 2.70 2.63 2a3sA3 ARG 22 H -0.01 -0.14 0.08 -0.55 8.46 7.84 2a3sA3 ARG 22 HA -0.00 0.51 0.20 -0.75 4.34 4.30 2a3sA3 ARG 22 HB2 0.02 -0.16 0.16 -0.04 1.90 1.88 2a3sA3 ARG 22 HB3 0.01 0.25 0.15 -0.04 1.80 2.17 2a3sA3 ARG 22 HG2 0.01 0.09 -0.48 -0.04 1.67 1.24 2a3sA3 ARG 22 HG3 0.01 -0.11 -0.27 -0.04 1.67 1.26 2a3sA3 ARG 22 HD2 0.04 0.07 -0.04 -0.04 3.22 3.25 2a3sA3 ARG 22 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.09 2a3sA3 GLN 23 H 0.03 0.02 0.17 -0.55 8.47 8.15 2a3sA3 GLN 23 HA 0.12 0.20 1.18 -0.75 4.36 5.10 2a3sA3 GLN 23 HB2 0.27 0.14 -0.08 -0.04 2.15 2.44 2a3sA3 GLN 23 HB3 0.04 -0.03 -0.14 -0.04 2.02 1.85 2a3sA3 GLN 23 HG2 -0.06 -0.05 0.14 -0.04 2.40 2.38 2a3sA3 GLN 23 HG3 -0.61 0.01 -0.10 -0.04 2.39 1.65 2a3sA3 GLN 23 HE21 -0.38 0.02 -0.02 -0.04 6.97 6.55 2a3sA3 GLN 23 HE22 -0.15 0.03 -0.01 -0.04 7.69 7.52 2a3sA3 LEU 24 H 0.22 0.77 0.24 -0.55 8.37 9.05 2a3sA3 LEU 24 HA 0.27 0.16 0.87 -0.75 4.35 4.90 2a3sA3 LEU 24 HB2 -0.08 -0.01 -0.12 -0.04 1.64 1.39 2a3sA3 LEU 24 HB3 -0.11 -0.18 -0.11 -0.04 1.64 1.19 2a3sA3 LEU 24 HG 0.01 0.05 -0.53 -0.04 1.64 1.13 2a3sA3 LEU 24 HD13 -0.27 0.04 -0.61 -0.04 0.93 0.05 2a3sA3 LEU 24 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.93 2a3sA3 THR 25 H -0.43 0.18 0.16 -0.55 8.28 7.64 2a3sA3 THR 25 HA -0.62 0.10 0.61 -0.75 4.39 3.72 2a3sA3 THR 25 HB -0.39 0.01 0.12 -0.04 4.32 4.02 2a3sA3 THR 25 HG23 -1.42 0.05 0.03 -0.04 1.22 -0.16 2a3sA3 LEU 26 H -0.12 0.23 0.15 -0.55 8.37 8.07 2a3sA3 LEU 26 HA -0.05 0.10 0.37 -0.75 4.35 4.02 2a3sA3 LEU 26 HB2 0.03 0.01 0.16 -0.04 1.64 1.80 2a3sA3 LEU 26 HB3 0.00 0.06 -0.03 -0.04 1.64 1.63 2a3sA3 LEU 26 HG 0.22 0.01 0.09 -0.04 1.64 1.92 2a3sA3 LEU 26 HD13 0.16 0.02 0.03 -0.04 0.93 1.10 2a3sA3 LEU 26 HD23 0.13 -0.00 0.01 -0.04 0.89 0.99 2a3sA3 SER 27 H -0.18 0.06 -0.44 -0.55 8.46 7.35 2a3sA3 SER 27 HA -0.18 0.18 0.70 -0.75 4.49 4.44 2a3sA3 SER 27 HB2 -0.05 0.01 0.03 -0.04 3.95 3.89 2a3sA3 SER 27 HB3 0.04 0.05 0.16 -0.04 3.93 4.14 2a3sA3 GLY 28 H -0.34 0.85 -0.47 -0.55 8.43 7.91 2a3sA3 GLY 28 HA2 -0.05 0.23 0.80 -0.51 4.01 4.48 2a3sA3 GLY 28 HA3 -0.13 -0.10 0.33 -0.51 4.01 3.61 2a3sA3 ILE 29 H -0.36 0.34 -0.03 -0.55 8.25 7.66 2a3sA3 ILE 29 HA -0.15 0.11 0.27 -0.75 4.18 3.66 2a3sA3 ILE 29 HB -0.33 0.03 0.01 -0.04 1.89 1.55 2a3sA3 ILE 29 HG12 -0.19 0.05 0.01 -0.04 1.49 1.32 2a3sA3 ILE 29 HG13 -0.19 -0.04 -0.09 -0.04 1.21 0.84 2a3sA3 ILE 29 HG23 -0.81 -0.06 -0.08 -0.04 0.93 -0.06 2a3sA3 ILE 29 HD13 0.22 0.01 -0.29 -0.04 0.88 0.78 2a3sA3 TYR 30 H -0.51 0.02 -0.75 -0.55 8.29 6.50 2a3sA3 TYR 30 HA 0.63 0.10 0.44 -0.75 4.56 4.98 2a3sA3 TYR 30 HB2 -0.00 -0.03 0.02 -0.04 3.06 3.01 2a3sA3 TYR 30 HB3 -0.01 0.06 -0.04 -0.04 2.98 2.94 2a3sA3 TYR 30 HD2 -0.14 -0.00 -0.12 -0.04 7.15 6.85 2a3sA3 TYR 30 HE2 -0.22 -0.09 -0.04 -0.04 6.85 6.45 2a3sA3 ALA 31 H 0.18 0.18 -0.13 -0.55 8.40 8.08 2a3sA3 ALA 31 HA 0.16 0.06 0.31 -0.75 4.34 4.12 2a3sA3 ALA 31 HB3 0.08 0.01 0.12 -0.04 1.41 1.57 2a3sA3 HIS 32 H 0.16 0.37 -0.73 -0.55 8.41 7.67 2a3sA3 HIS 32 HA 0.04 0.09 0.50 -0.75 4.63 4.51 2a3sA3 HIS 32 HB2 -0.04 -0.06 -0.02 -0.04 3.26 3.10 2a3sA3 HIS 32 HB3 -0.08 -0.14 0.08 -0.04 3.20 3.02 2a3sA3 HIS 32 HD2 -0.49 -0.08 -0.67 -0.04 6.97 5.69 2a3sA3 HIS 32 HE1 -0.05 -0.12 -0.56 -0.04 7.75 6.98 2a3sA3 ILE 33 H 0.13 0.34 0.01 -0.55 8.25 8.18 2a3sA3 ILE 33 HA -0.22 0.02 0.38 -0.75 4.18 3.61 2a3sA3 ILE 33 HB -0.14 0.11 0.22 -0.04 1.89 2.03 2a3sA3 ILE 33 HG12 -1.11 0.01 0.11 -0.04 1.49 0.47 2a3sA3 ILE 33 HG13 -0.40 -0.15 0.05 -0.04 1.21 0.66 2a3sA3 ILE 33 HG23 -0.03 0.03 0.03 -0.04 0.93 0.92 2a3sA3 ILE 33 HD13 -0.20 -0.05 -0.13 -0.04 0.88 0.46 2a3sA3 THR 34 H 0.15 0.55 -0.34 -0.55 8.28 8.09 2a3sA3 THR 34 HA 0.05 0.33 0.42 -0.75 4.39 4.43 2a3sA3 THR 34 HB 0.12 -0.03 0.01 -0.04 4.32 4.39 2a3sA3 THR 34 HG23 0.35 -0.11 -0.18 -0.04 1.22 1.24 2a3sA3 LYS 35 H 0.08 0.36 -0.46 -0.55 8.42 7.85 2a3sA3 LYS 35 HA 0.02 0.05 0.56 -0.75 4.32 4.20 2a3sA3 LYS 35 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 2a3sA3 LYS 35 HB3 -0.01 0.01 0.03 -0.04 1.79 1.77 2a3sA3 LYS 35 HG2 -0.02 0.02 0.13 -0.04 1.46 1.55 2a3sA3 LYS 35 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.38 2a3sA3 LYS 35 HD2 -0.07 0.00 0.03 -0.04 1.69 1.60 2a3sA3 LYS 35 HD3 -0.09 0.01 0.08 -0.04 1.68 1.63 2a3sA3 LYS 35 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.93 2a3sA3 LYS 35 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 2a3sA3 HIS 36 H 0.11 0.39 -0.58 -0.55 8.41 7.78 2a3sA3 HIS 36 HA 0.03 0.11 0.85 -0.75 4.63 4.86 2a3sA3 HIS 36 HB2 -0.24 -0.04 0.19 -0.04 3.26 3.13 2a3sA3 HIS 36 HB3 -0.09 -0.08 -0.02 -0.04 3.20 2.97 2a3sA3 HIS 36 HD2 -0.24 0.13 -0.23 -0.04 6.97 6.59 2a3sA3 HIS 36 HE1 0.09 -0.04 -0.03 -0.04 7.75 7.73 2a3sA3 TYR 37 H -0.02 0.36 0.23 -0.55 8.29 8.30 2a3sA3 TYR 37 HA 0.16 0.11 0.61 -0.75 4.56 4.69 2a3sA3 TYR 37 HB2 0.22 0.01 0.09 -0.04 3.06 3.34 2a3sA3 TYR 37 HB3 0.24 -0.16 0.10 -0.04 2.98 3.12 2a3sA3 TYR 37 HD2 0.32 0.00 -0.20 -0.04 7.15 7.23 2a3sA3 TYR 37 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.72 2a3sA3 PRO 38 HA 0.07 0.21 0.40 -0.51 4.44 4.61 2a3sA3 PRO 38 HB2 0.04 -0.01 -0.04 -0.04 2.28 2.24 2a3sA3 PRO 38 HB3 0.05 0.07 0.06 -0.04 2.02 2.16 2a3sA3 PRO 38 HG2 0.04 -0.03 0.10 -0.04 2.03 2.10 2a3sA3 PRO 38 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 2a3sA3 PRO 38 HD2 0.15 -0.04 0.24 -0.04 3.68 4.00 2a3sA3 PRO 38 HD3 0.18 0.29 0.28 -0.04 3.65 4.36 2a3sA3 TYR 39 H 0.15 0.10 -0.01 -0.55 8.29 7.98 2a3sA3 TYR 39 HA -0.10 0.08 0.43 -0.75 4.56 4.22 2a3sA3 TYR 39 HB2 -0.16 0.06 0.11 -0.04 3.06 3.03 2a3sA3 TYR 39 HB3 -0.23 -0.09 0.12 -0.04 2.98 2.74 2a3sA3 TYR 39 HD2 -0.71 -0.02 -0.02 -0.04 7.15 6.35 2a3sA3 TYR 39 HE2 -0.46 -0.05 -0.15 -0.04 6.85 6.15 2a3sA3 TYR 40 H 0.13 0.02 -0.24 -0.55 8.29 7.65 2a3sA3 TYR 40 HA -0.53 -0.03 0.42 -0.75 4.56 3.66 2a3sA3 TYR 40 HB2 -0.12 0.03 0.05 -0.04 3.06 2.98 2a3sA3 TYR 40 HB3 -0.76 0.02 -0.06 -0.04 2.98 2.14 2a3sA3 TYR 40 HD2 -0.64 0.05 -0.01 -0.04 7.15 6.51 2a3sA3 TYR 40 HE2 -0.06 -0.05 -0.01 -0.04 6.85 6.68 2a3sA3 ARG 41 H -0.18 -0.03 0.25 -0.55 8.46 7.95 2a3sA3 ARG 41 HA 0.07 0.06 0.47 -0.75 4.34 4.19 2a3sA3 ARG 41 HB2 0.01 0.34 -0.24 -0.04 1.90 1.97 2a3sA3 ARG 41 HB3 -0.04 -0.04 -0.10 -0.04 1.80 1.59 2a3sA3 ARG 41 HG2 0.03 -0.10 -0.16 -0.04 1.67 1.39 2a3sA3 ARG 41 HG3 0.04 0.04 0.05 -0.04 1.67 1.77 2a3sA3 ARG 41 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 2a3sA3 ARG 41 HD3 0.01 0.10 -0.03 -0.04 3.22 3.26 2a3sA3 THR 42 H -0.12 0.11 0.22 -0.55 8.28 7.95 2a3sA3 THR 42 HA 0.03 0.22 0.89 -0.75 4.39 4.77 2a3sA3 THR 42 HB -0.03 -0.03 0.03 -0.04 4.32 4.24 2a3sA3 THR 42 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 2a3sA3 ALA 43 H -0.14 0.11 0.18 -0.55 8.40 8.00 2a3sA3 ALA 43 HA 0.05 0.01 0.43 -0.75 4.34 4.08 2a3sA3 ALA 43 HB3 -0.05 0.02 0.06 -0.04 1.41 1.41 2a3sA3 ASP 44 H 0.13 0.04 0.24 -0.55 8.40 8.26 2a3sA3 ASP 44 HA 0.54 0.16 0.82 -0.75 4.63 5.39 2a3sA3 ASP 44 HB2 -0.07 -0.07 0.09 -0.04 2.71 2.62 2a3sA3 ASP 44 HB3 0.13 0.22 -0.16 -0.04 2.70 2.85 2a3sA3 LYS 45 H 0.11 0.03 0.11 -0.55 8.42 8.11 2a3sA3 LYS 45 HA -0.02 0.14 0.72 -0.75 4.32 4.40 2a3sA3 LYS 45 HB2 0.05 -0.00 0.22 -0.04 1.87 2.10 2a3sA3 LYS 45 HB3 0.03 0.06 0.19 -0.04 1.79 2.03 2a3sA3 LYS 45 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 2a3sA3 LYS 45 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 2a3sA3 LYS 45 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 2a3sA3 LYS 45 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2a3sA3 LYS 45 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 2a3sA3 LYS 45 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2a3sA3 GLY 46 H 0.01 0.18 -0.18 -0.55 8.43 7.89 2a3sA3 GLY 46 HA2 0.08 0.13 0.38 -0.51 4.01 4.09 2a3sA3 GLY 46 HA3 0.25 0.13 0.28 -0.51 4.01 4.15 2a3sA3 TRP 47 H 0.72 0.22 -0.03 -0.55 7.97 8.33 2a3sA3 TRP 47 HA -0.42 0.14 0.63 -0.75 4.62 4.21 2a3sA3 TRP 47 HB2 0.15 -0.01 0.04 -0.04 3.23 3.37 2a3sA3 TRP 47 HB3 0.68 0.07 0.02 -0.04 3.23 3.96 2a3sA3 TRP 47 HD1 0.26 -0.13 -0.10 -0.04 7.22 7.21 2a3sA3 TRP 47 HE1 0.10 0.35 0.14 -0.04 10.20 10.75 2a3sA3 TRP 47 HE3 -0.07 -0.09 -0.14 -0.04 7.59 7.25 2a3sA3 TRP 47 HZ2 0.03 0.10 -0.14 -0.04 7.44 7.39 2a3sA3 TRP 47 HZ3 0.18 0.09 -0.17 -0.04 7.13 7.19 2a3sA3 TRP 47 HH2 0.13 0.05 -0.01 -0.04 7.19 7.33 2a3sA3 GLN 48 H -0.67 0.07 -0.06 -0.55 8.47 7.26 2a3sA3 GLN 48 HA -1.54 0.09 0.36 -0.75 4.36 2.51 2a3sA3 GLN 48 HB2 -0.62 0.38 0.30 -0.04 2.15 2.18 2a3sA3 GLN 48 HB3 -0.40 -0.09 0.13 -0.04 2.02 1.61 2a3sA3 GLN 48 HG2 -0.45 0.04 0.03 -0.04 2.40 1.98 2a3sA3 GLN 48 HG3 -0.64 -0.01 -0.04 -0.04 2.39 1.66 2a3sA3 GLN 48 HE21 -1.31 -0.01 -0.01 -0.04 6.97 5.60 2a3sA3 GLN 48 HE22 -0.86 0.00 -0.00 -0.04 7.69 6.79 2a3sA3 ASN 49 H -0.25 0.10 -0.16 -0.55 8.53 7.67 2a3sA3 ASN 49 HA -0.11 0.09 0.42 -0.75 4.76 4.41 2a3sA3 ASN 49 HB2 -0.08 0.04 0.02 -0.04 2.88 2.82 2a3sA3 ASN 49 HB3 -0.11 0.01 0.04 -0.04 2.79 2.69 2a3sA3 ASN 49 HD21 -0.10 -0.02 -0.02 -0.04 7.03 6.85 2a3sA3 ASN 49 HD22 -0.06 0.08 -0.06 -0.04 7.74 7.65 2a3sA3 SER 50 H -0.17 0.05 -0.58 -0.55 8.46 7.21 2a3sA3 SER 50 HA -0.03 0.06 0.39 -0.75 4.49 4.15 2a3sA3 SER 50 HB2 -0.33 0.35 0.27 -0.04 3.95 4.20 2a3sA3 SER 50 HB3 -0.40 -0.05 0.20 -0.04 3.93 3.63 2a3sA3 ILE 51 H -0.06 0.75 -0.01 -0.55 8.25 8.38 2a3sA3 ILE 51 HA 0.03 -0.05 0.31 -0.75 4.18 3.71 2a3sA3 ILE 51 HB 0.19 0.22 0.16 -0.04 1.89 2.42 2a3sA3 ILE 51 HG12 0.54 0.04 -0.09 -0.04 1.49 1.93 2a3sA3 ILE 51 HG13 0.22 -0.06 -0.09 -0.04 1.21 1.24 2a3sA3 ILE 51 HG23 -0.14 -0.02 -0.15 -0.04 0.93 0.57 2a3sA3 ILE 51 HD13 0.34 0.05 0.01 -0.04 0.88 1.24 2a3sA3 ARG 52 H 0.02 0.30 -0.17 -0.55 8.46 8.05 2a3sA3 ARG 52 HA -0.04 -0.03 0.34 -0.75 4.34 3.85 2a3sA3 ARG 52 HB2 0.09 -0.03 0.12 -0.04 1.90 2.04 2a3sA3 ARG 52 HB3 0.06 0.12 0.07 -0.04 1.80 2.01 2a3sA3 ARG 52 HG2 0.15 0.05 -0.14 -0.04 1.67 1.69 2a3sA3 ARG 52 HG3 0.27 -0.04 0.06 -0.04 1.67 1.92 2a3sA3 ARG 52 HD2 0.12 -0.00 -0.01 -0.04 3.22 3.29 2a3sA3 ARG 52 HD3 0.11 -0.05 0.02 -0.04 3.22 3.26 2a3sA3 HIS 53 H 0.09 0.37 -0.41 -0.55 8.41 7.91 2a3sA3 HIS 53 HA 0.03 0.03 0.54 -0.75 4.63 4.47 2a3sA3 HIS 53 HB2 -0.02 0.04 0.13 -0.04 3.26 3.38 2a3sA3 HIS 53 HB3 -0.03 0.01 0.19 -0.04 3.20 3.33 2a3sA3 HIS 53 HD2 0.03 0.01 0.07 -0.04 6.97 7.04 2a3sA3 HIS 53 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2a3sA3 ASN 54 H 0.00 1.13 0.20 -0.55 8.53 9.31 2a3sA3 ASN 54 HA -0.10 -0.00 0.50 -0.75 4.76 4.40 2a3sA3 ASN 54 HB2 0.03 -0.02 0.09 -0.04 2.88 2.93 2a3sA3 ASN 54 HB3 0.09 -0.00 0.01 -0.04 2.79 2.85 2a3sA3 ASN 54 HD21 0.10 -0.09 0.05 -0.04 7.03 7.05 2a3sA3 ASN 54 HD22 0.04 -0.01 0.10 -0.04 7.74 7.83 2a3sA3 LEU 55 H -0.23 0.91 -0.01 -0.55 8.37 8.49 2a3sA3 LEU 55 HA -0.14 -0.07 0.33 -0.75 4.35 3.71 2a3sA3 LEU 55 HB2 -1.26 0.14 -0.01 -0.04 1.64 0.47 2a3sA3 LEU 55 HB3 -4.08 -0.03 0.03 -0.04 1.64 -2.48 2a3sA3 LEU 55 HG -0.60 0.24 -0.04 -0.04 1.64 1.19 2a3sA3 LEU 55 HD13 -1.69 -0.03 -0.10 -0.04 0.93 -0.94 2a3sA3 LEU 55 HD23 -0.64 -0.03 -0.05 -0.04 0.89 0.13 2a3sA3 SER 56 H -0.04 0.22 -0.98 -0.55 8.46 7.11 2a3sA3 SER 56 HA 0.32 0.09 0.66 -0.75 4.49 4.80 2a3sA3 SER 56 HB2 0.04 0.19 0.21 -0.04 3.95 4.36 2a3sA3 SER 56 HB3 0.12 -0.08 0.06 -0.04 3.93 3.99 2a3sA3 LEU 57 H -0.10 0.29 0.15 -0.55 8.37 8.16 2a3sA3 LEU 57 HA -0.06 0.11 0.69 -0.75 4.35 4.33 2a3sA3 LEU 57 HB2 -0.15 -0.03 0.14 -0.04 1.64 1.56 2a3sA3 LEU 57 HB3 -0.11 -0.07 0.09 -0.04 1.64 1.51 2a3sA3 LEU 57 HG -0.17 0.00 -0.07 -0.04 1.64 1.36 2a3sA3 LEU 57 HD13 -0.72 -0.02 0.03 -0.04 0.93 0.17 2a3sA3 LEU 57 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.71 2a3sA3 ASN 58 H -0.07 0.78 0.10 -0.55 8.53 8.79 2a3sA3 ASN 58 HA -0.38 -0.09 0.40 -0.75 4.76 3.94 2a3sA3 ASN 58 HB2 0.04 0.15 0.07 -0.04 2.88 3.10 2a3sA3 ASN 58 HB3 -0.72 -0.24 0.04 -0.04 2.79 1.82 2a3sA3 ASN 58 HD21 0.33 -0.13 0.03 -0.04 7.03 7.22 2a3sA3 ASN 58 HD22 -0.39 -0.01 -0.03 -0.04 7.74 7.27 2a3sA3 ARG 59 H -0.76 0.05 0.22 -0.55 8.46 7.42 2a3sA3 ARG 59 HA -0.16 0.29 0.72 -0.75 4.34 4.43 2a3sA3 ARG 59 HB2 -0.14 0.01 0.16 -0.04 1.90 1.89 2a3sA3 ARG 59 HB3 -0.24 0.05 0.14 -0.04 1.80 1.71 2a3sA3 ARG 59 HG2 -0.27 0.01 0.02 -0.04 1.67 1.39 2a3sA3 ARG 59 HG3 -0.72 -0.12 -0.01 -0.04 1.67 0.77 2a3sA3 ARG 59 HD2 -0.07 -0.04 -0.45 -0.04 3.22 2.61 2a3sA3 ARG 59 HD3 -0.09 0.03 -0.02 -0.04 3.22 3.11 2a3sA3 TYR 60 H -1.06 0.01 -0.12 -0.55 8.29 6.56 2a3sA3 TYR 60 HA -0.01 0.24 0.91 -0.75 4.56 4.94 2a3sA3 TYR 60 HB2 -0.05 -0.06 0.16 -0.04 3.06 3.06 2a3sA3 TYR 60 HB3 -0.09 0.04 0.03 -0.04 2.98 2.92 2a3sA3 TYR 60 HD2 -0.86 0.09 -0.20 -0.04 7.15 6.14 2a3sA3 TYR 60 HE2 -0.99 0.05 -0.01 -0.04 6.85 5.85 2a3sA3 PHE 61 H 0.12 0.24 -0.28 -0.55 8.34 7.86 2a3sA3 PHE 61 HA 0.25 0.12 1.17 -0.75 4.62 5.41 2a3sA3 PHE 61 HB2 0.11 0.09 0.10 -0.04 3.15 3.41 2a3sA3 PHE 61 HB3 0.17 0.08 0.11 -0.04 3.06 3.38 2a3sA3 PHE 61 HD2 0.04 0.12 -0.08 -0.04 7.28 7.32 2a3sA3 PHE 61 HE2 -0.09 -0.04 -0.05 -0.04 7.38 7.16 2a3sA3 PHE 61 HZ -0.17 -0.11 0.02 -0.04 7.32 7.02 2a3sA3 ILE 62 H 0.48 0.71 0.34 -0.55 8.25 9.24 2a3sA3 ILE 62 HA 0.28 0.21 0.73 -0.75 4.18 4.64 2a3sA3 ILE 62 HB 0.08 -0.03 0.10 -0.04 1.89 2.00 2a3sA3 ILE 62 HG12 0.17 -0.04 -0.37 -0.04 1.49 1.22 2a3sA3 ILE 62 HG13 0.07 0.07 -0.52 -0.04 1.21 0.78 2a3sA3 ILE 62 HG23 0.17 0.03 -0.42 -0.04 0.93 0.66 2a3sA3 ILE 62 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.73 2a3sA3 LYS 63 H -0.10 0.17 0.17 -0.55 8.42 8.11 2a3sA3 LYS 63 HA -0.43 0.16 1.05 -0.75 4.32 4.34 2a3sA3 LYS 63 HB2 -0.53 -0.02 0.03 -0.04 1.87 1.31 2a3sA3 LYS 63 HB3 -0.31 0.14 -0.01 -0.04 1.79 1.57 2a3sA3 LYS 63 HG2 -0.99 0.03 0.10 -0.04 1.46 0.56 2a3sA3 LYS 63 HG3 -1.25 -0.01 -0.02 -0.04 1.46 0.13 2a3sA3 LYS 63 HD2 -0.31 0.06 0.01 -0.04 1.69 1.41 2a3sA3 LYS 63 HD3 -0.30 0.02 0.10 -0.04 1.68 1.45 2a3sA3 LYS 63 HE2 -0.26 -0.14 0.04 -0.04 2.99 2.60 2a3sA3 LYS 63 HE3 -0.66 -0.04 -0.03 -0.04 2.99 2.22 2a3sA3 VAL 64 H -0.16 0.22 0.25 -0.55 8.24 7.99 2a3sA3 VAL 64 HA -0.04 0.07 0.50 -0.75 4.13 3.91 2a3sA3 VAL 64 HB -0.03 -0.01 0.10 -0.04 2.12 2.15 2a3sA3 VAL 64 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 2a3sA3 VAL 64 HG23 -0.02 0.03 0.00 -0.04 0.95 0.92 2a3sA3 PRO 65 HA -0.04 0.14 0.43 -0.51 4.44 4.45 2a3sA3 PRO 65 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.20 2a3sA3 PRO 65 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 2a3sA3 PRO 65 HG2 -0.02 -0.01 -0.02 -0.04 2.03 1.93 2a3sA3 PRO 65 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 2a3sA3 PRO 65 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 2a3sA3 PRO 65 HD3 -0.03 0.18 0.20 -0.04 3.65 3.97 2a3sA3 ARG 66 H -0.03 0.17 0.04 -0.55 8.46 8.09 2a3sA3 ARG 66 HA -0.02 0.17 0.91 -0.75 4.34 4.64 2a3sA3 ARG 66 HB2 -0.03 -0.02 0.15 -0.04 1.90 1.96 2a3sA3 ARG 66 HB3 -0.02 0.05 0.12 -0.04 1.80 1.90 2a3sA3 ARG 66 HG2 -0.03 0.00 -0.03 -0.04 1.67 1.58 2a3sA3 ARG 66 HG3 -0.04 0.15 -0.36 -0.04 1.67 1.38 2a3sA3 ARG 66 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.08 2a3sA3 ARG 66 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 2a3sA3 SER 67 H -0.02 0.18 -0.04 -0.55 8.46 8.04 2a3sA3 SER 67 HA -0.01 0.25 0.87 -0.75 4.49 4.84 2a3sA3 SER 67 HB2 -0.02 -0.04 -0.03 -0.04 3.95 3.82 2a3sA3 SER 67 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 2a3sA3 GLN 68 H -0.01 0.04 -0.02 -0.55 8.47 7.92 2a3sA3 GLN 68 HA -0.01 0.19 0.84 -0.75 4.36 4.62 2a3sA3 GLN 68 HB2 -0.01 -0.07 0.04 -0.04 2.15 2.07 2a3sA3 GLN 68 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 2a3sA3 GLN 68 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.33 2a3sA3 GLN 68 HG3 -0.00 0.08 -0.11 -0.04 2.39 2.31 2a3sA3 GLN 68 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 2a3sA3 GLN 68 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.63 2a3sA3 GLU 69 H -0.01 0.02 0.11 -0.55 8.60 8.18 2a3sA3 GLU 69 HA -0.01 0.24 0.89 -0.75 4.29 4.65 2a3sA3 GLU 69 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 2a3sA3 GLU 69 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 2a3sA3 GLU 69 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 2a3sA3 GLU 69 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.26 2a3sA3 GLU 70 H -0.00 -0.04 0.02 -0.55 8.60 8.04 2a3sA3 GLU 70 HA 0.00 0.19 0.55 -0.75 4.29 4.28 2a3sA3 GLU 70 HB2 -0.00 -0.10 -0.21 -0.04 2.09 1.74 2a3sA3 GLU 70 HB3 0.00 -0.02 0.22 -0.04 1.99 2.15 2a3sA3 GLU 70 HG2 -0.00 0.20 0.22 -0.04 2.34 2.72 2a3sA3 GLU 70 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24 2a3sA3 PRO 71 HA 0.00 0.10 0.50 -0.51 4.44 4.54 2a3sA3 PRO 71 HB2 0.00 -0.11 0.08 -0.04 2.28 2.21 2a3sA3 PRO 71 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2a3sA3 PRO 71 HG2 0.01 0.17 -0.18 -0.04 2.03 1.99 2a3sA3 PRO 71 HG3 -0.00 -0.03 -0.03 -0.04 2.03 1.93 2a3sA3 PRO 71 HD2 0.01 0.31 0.01 -0.04 3.68 3.96 2a3sA3 PRO 71 HD3 -0.00 -0.12 -0.11 -0.04 3.65 3.37 2a3sA3 GLY 72 H 0.01 0.10 0.15 -0.55 8.43 8.14 2a3sA3 GLY 72 HA2 0.01 0.11 0.41 -0.51 4.01 4.04 2a3sA3 GLY 72 HA3 0.02 -0.02 0.35 -0.51 4.01 3.84 2a3sA3 LYS 73 H 0.03 -0.10 -0.60 -0.55 8.42 7.19 2a3sA3 LYS 73 HA 0.07 0.21 0.80 -0.75 4.32 4.65 2a3sA3 LYS 73 HB2 0.08 0.04 -0.04 -0.04 1.87 1.92 2a3sA3 LYS 73 HB3 0.24 -0.05 0.10 -0.04 1.79 2.04 2a3sA3 LYS 73 HG2 0.08 0.15 -0.45 -0.04 1.46 1.20 2a3sA3 LYS 73 HG3 0.03 -0.08 -0.18 -0.04 1.46 1.20 2a3sA3 LYS 73 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2a3sA3 LYS 73 HD3 0.29 0.00 -0.04 -0.04 1.68 1.89 2a3sA3 LYS 73 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2a3sA3 LYS 73 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 2a3sA3 GLY 74 H 0.15 0.16 -0.03 -0.55 8.43 8.16 2a3sA3 GLY 74 HA2 0.03 0.12 0.51 -0.51 4.01 4.16 2a3sA3 GLY 74 HA3 0.02 -0.03 0.34 -0.51 4.01 3.83 2a3sA3 SER 75 H -0.00 0.06 0.13 -0.55 8.46 8.10 2a3sA3 SER 75 HA -0.01 0.22 0.56 -0.75 4.49 4.50 2a3sA3 SER 75 HB2 -0.14 -0.05 0.11 -0.04 3.95 3.84 2a3sA3 SER 75 HB3 -0.07 0.09 0.10 -0.04 3.93 4.00 2a3sA3 PHE 76 H -0.08 0.20 0.13 -0.55 8.34 8.03 2a3sA3 PHE 76 HA -0.03 -0.10 0.40 -0.75 4.62 4.13 2a3sA3 PHE 76 HB2 -0.05 0.04 -0.51 -0.04 3.15 2.59 2a3sA3 PHE 76 HB3 -0.04 0.03 -0.12 -0.04 3.06 2.88 2a3sA3 PHE 76 HD2 -0.01 0.12 -0.25 -0.04 7.28 7.10 2a3sA3 PHE 76 HE2 -0.00 0.11 -0.11 -0.04 7.38 7.34 2a3sA3 PHE 76 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 2a3sA3 TRP 77 H 0.04 0.54 0.35 -0.55 7.97 8.34 2a3sA3 TRP 77 HA -0.02 0.15 0.74 -0.75 4.62 4.74 2a3sA3 TRP 77 HB2 -0.18 0.12 0.15 -0.04 3.23 3.28 2a3sA3 TRP 77 HB3 -0.17 -0.02 0.02 -0.04 3.23 3.02 2a3sA3 TRP 77 HD1 -0.14 -0.16 -0.05 -0.04 7.22 6.83 2a3sA3 TRP 77 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.11 2a3sA3 TRP 77 HE3 -0.03 -0.01 0.25 -0.04 7.59 7.75 2a3sA3 TRP 77 HZ2 0.03 0.03 -0.14 -0.04 7.44 7.32 2a3sA3 TRP 77 HZ3 0.13 0.01 -0.34 -0.04 7.13 6.89 2a3sA3 TRP 77 HH2 0.07 0.22 -0.27 -0.04 7.19 7.17 2a3sA3 ARG 78 H 0.54 0.52 0.41 -0.55 8.46 9.39 2a3sA3 ARG 78 HA 0.08 0.12 0.79 -0.75 4.34 4.58 2a3sA3 ARG 78 HB2 0.09 0.10 0.01 -0.04 1.90 2.06 2a3sA3 ARG 78 HB3 0.10 -0.05 -0.08 -0.04 1.80 1.74 2a3sA3 ARG 78 HG2 0.07 -0.01 -0.35 -0.04 1.67 1.34 2a3sA3 ARG 78 HG3 0.15 0.11 -0.22 -0.04 1.67 1.66 2a3sA3 ARG 78 HD2 0.02 0.03 -0.44 -0.04 3.22 2.80 2a3sA3 ARG 78 HD3 0.07 0.03 -0.30 -0.04 3.22 2.98 2a3sA3 ILE 79 H 0.07 0.45 0.25 -0.55 8.25 8.47 2a3sA3 ILE 79 HA 0.52 0.12 1.14 -0.75 4.18 5.21 2a3sA3 ILE 79 HB 0.44 -0.00 0.12 -0.04 1.89 2.41 2a3sA3 ILE 79 HG12 0.06 0.04 0.08 -0.04 1.49 1.63 2a3sA3 ILE 79 HG13 0.10 0.22 -0.24 -0.04 1.21 1.25 2a3sA3 ILE 79 HG23 -0.24 -0.01 -0.14 -0.04 0.93 0.50 2a3sA3 ILE 79 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.81 2a3sA3 ASP 80 H 0.31 1.12 0.36 -0.55 8.40 9.64 2a3sA3 ASP 80 HA 0.12 0.10 0.37 -0.75 4.63 4.46 2a3sA3 ASP 80 HB2 0.17 0.11 0.17 -0.04 2.71 3.12 2a3sA3 ASP 80 HB3 0.10 -0.31 -0.00 -0.04 2.70 2.44 2a3sA3 PRO 81 HA 0.03 0.20 0.53 -0.51 4.44 4.70 2a3sA3 PRO 81 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 2a3sA3 PRO 81 HB3 0.03 0.10 0.10 -0.04 2.02 2.20 2a3sA3 PRO 81 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 2a3sA3 PRO 81 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 2a3sA3 PRO 81 HD2 0.06 0.05 0.23 -0.04 3.68 3.98 2a3sA3 PRO 81 HD3 0.06 0.26 0.21 -0.04 3.65 4.14 2a3sA3 ALA 82 H 0.04 0.20 0.03 -0.55 8.40 8.12 2a3sA3 ALA 82 HA 0.01 0.19 0.65 -0.75 4.34 4.45 2a3sA3 ALA 82 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2a3sA3 SER 83 H 0.05 0.09 -0.63 -0.55 8.46 7.42 2a3sA3 SER 83 HA 0.03 0.24 0.82 -0.75 4.49 4.82 2a3sA3 SER 83 HB2 0.12 0.08 0.03 -0.04 3.95 4.15 2a3sA3 SER 83 HB3 0.12 -0.02 0.12 -0.04 3.93 4.11 2a3sA3 GLU 84 H 0.02 0.17 -0.35 -0.55 8.60 7.89 2a3sA3 GLU 84 HA -0.04 -0.00 0.41 -0.75 4.29 3.91 2a3sA3 GLU 84 HB2 -0.00 0.05 0.17 -0.04 2.09 2.26 2a3sA3 GLU 84 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 2a3sA3 GLU 84 HG2 0.03 -0.04 0.06 -0.04 2.34 2.35 2a3sA3 GLU 84 HG3 0.03 -0.01 0.32 -0.04 2.34 2.63 2a3sA3 ALA 85 H -0.02 0.21 -0.15 -0.55 8.40 7.89 2a3sA3 ALA 85 HA -0.09 0.06 0.25 -0.75 4.34 3.81 2a3sA3 ALA 85 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 2a3sA3 LYS 86 H -0.03 0.02 -1.22 -0.55 8.42 6.63 2a3sA3 LYS 86 HA -0.04 0.12 0.64 -0.75 4.32 4.29 2a3sA3 LYS 86 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 2a3sA3 LYS 86 HB3 0.02 -0.00 0.13 -0.04 1.79 1.90 2a3sA3 LYS 86 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 2a3sA3 LYS 86 HG3 0.00 0.00 0.00 -0.04 1.46 1.42 2a3sA3 LYS 86 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2a3sA3 LYS 86 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 2a3sA3 LYS 86 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.93 2a3sA3 LYS 86 HE3 0.07 0.03 -0.29 -0.04 2.99 2.76 2a3sA3 LEU 87 H -0.07 0.79 0.26 -0.55 8.37 8.81 2a3sA3 LEU 87 HA -0.14 -0.01 0.42 -0.75 4.35 3.87 2a3sA3 LEU 87 HB2 -0.47 -0.06 -0.00 -0.04 1.64 1.07 2a3sA3 LEU 87 HB3 -0.98 -0.05 0.11 -0.04 1.64 0.68 2a3sA3 LEU 87 HG -0.13 0.24 0.46 -0.04 1.64 2.17 2a3sA3 LEU 87 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.84 2a3sA3 LEU 87 HD23 -0.11 -0.03 -0.29 -0.04 0.89 0.42 2a3sA3 VAL 88 H -0.15 0.46 0.02 -0.55 8.24 8.02 2a3sA3 VAL 88 HA -0.12 -0.06 0.27 -0.75 4.13 3.47 2a3sA3 VAL 88 HB -0.50 0.01 -0.09 -0.04 2.12 1.50 2a3sA3 VAL 88 HG13 -0.08 0.01 -0.05 -0.04 0.97 0.81 2a3sA3 VAL 88 HG23 -0.22 -0.09 -0.31 -0.04 0.95 0.28 2a3sA3 GLU 89 H -0.16 0.31 -0.94 -0.55 8.60 7.26 2a3sA3 GLU 89 HA -0.21 -0.02 0.38 -0.75 4.29 3.69 2a3sA3 GLU 89 HB2 -0.06 0.29 0.24 -0.04 2.09 2.52 2a3sA3 GLU 89 HB3 -0.05 -0.08 0.06 -0.04 1.99 1.88 2a3sA3 GLU 89 HG2 -0.14 0.07 0.13 -0.04 2.34 2.36 2a3sA3 GLU 89 HG3 -0.06 -0.04 0.20 -0.04 2.34 2.40 2a3sA3 GLN 90 H -0.05 0.52 0.02 -0.55 8.47 8.42 2a3sA3 GLN 90 HA 0.05 0.25 0.69 -0.75 4.36 4.60 2a3sA3 GLN 90 HB2 0.02 -0.06 0.04 -0.04 2.15 2.11 2a3sA3 GLN 90 HB3 0.07 -0.05 0.13 -0.04 2.02 2.12 2a3sA3 GLN 90 HG2 0.00 0.07 0.11 -0.04 2.40 2.54 2a3sA3 GLN 90 HG3 0.04 -0.09 0.04 -0.04 2.39 2.34 2a3sA3 GLN 90 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 2a3sA3 GLN 90 HE22 0.03 -0.08 0.02 -0.04 7.69 7.63 2a3sA3 ALA 91 H -0.04 0.25 -0.39 -0.55 8.40 7.67 2a3sA3 ALA 91 HA -0.05 -0.09 0.35 -0.75 4.34 3.79 2a3sA3 ALA 91 HB3 0.04 -0.04 -0.01 -0.04 1.41 1.36 2a3sA3 PHE 92 H 0.19 0.44 -0.34 -0.55 8.34 8.08 2a3sA3 PHE 92 HA 0.03 0.05 0.57 -0.75 4.62 4.52 2a3sA3 PHE 92 HB2 0.02 0.10 0.19 -0.04 3.15 3.42 2a3sA3 PHE 92 HB3 0.03 -0.06 0.01 -0.04 3.06 3.00 2a3sA3 PHE 92 HD2 0.01 -0.07 -0.26 -0.04 7.28 6.92 2a3sA3 PHE 92 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.24 2a3sA3 PHE 92 HZ 0.02 -0.00 -0.07 -0.04 7.32 7.23 2a3sA3 ARG 93 H 0.22 0.25 0.10 -0.55 8.46 8.47 2a3sA3 ARG 93 HA 0.15 0.15 0.85 -0.75 4.34 4.73 2a3sA3 ARG 93 HB2 0.07 -0.03 -0.03 -0.04 1.90 1.86 2a3sA3 ARG 93 HB3 0.10 -0.02 0.00 -0.04 1.80 1.84 2a3sA3 ARG 93 HG2 0.13 -0.04 0.10 -0.04 1.67 1.82 2a3sA3 ARG 93 HG3 0.09 0.13 0.17 -0.04 1.67 2.02 2a3sA3 ARG 93 HD2 0.05 -0.02 0.01 -0.04 3.22 3.22 2a3sA3 ARG 93 HD3 0.04 0.01 -0.07 -0.04 3.22 3.16 2a3sA3 LYS 94 H 0.06 0.08 0.09 -0.55 8.42 8.09 2a3sA3 LYS 94 HA 0.08 0.14 0.89 -0.75 4.32 4.67 2a3sA3 LYS 94 HB2 0.23 0.09 -0.08 -0.04 1.87 2.07 2a3sA3 LYS 94 HB3 -0.19 0.03 0.25 -0.04 1.79 1.85 2a3sA3 LYS 94 HG2 0.16 0.07 0.15 -0.04 1.46 1.80 2a3sA3 LYS 94 HG3 0.16 -0.16 0.17 -0.04 1.46 1.59 2a3sA3 LYS 94 HD2 -0.01 -0.21 -0.01 -0.04 1.69 1.42 2a3sA3 LYS 94 HD3 -0.07 0.10 -0.21 -0.04 1.68 1.45 2a3sA3 LYS 94 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.85 2a3sA3 LYS 94 HE3 0.04 0.11 0.16 -0.04 2.99 3.26 2a3sA3 ARG 95 H -0.12 0.32 0.28 -0.55 8.46 8.39 2a3sA3 ARG 95 HA -0.04 0.09 0.66 -0.75 4.34 4.29 2a3sA3 ARG 95 HB2 -0.08 0.01 0.00 -0.04 1.90 1.79 2a3sA3 ARG 95 HB3 -0.06 0.06 -0.04 -0.04 1.80 1.72 2a3sA3 ARG 95 HG2 -0.17 -0.05 -0.02 -0.04 1.67 1.38 2a3sA3 ARG 95 HG3 -0.16 0.08 -0.09 -0.04 1.67 1.45 2a3sA3 ARG 95 HD2 -0.08 -0.00 -0.12 -0.04 3.22 2.98 2a3sA3 ARG 95 HD3 -0.12 -0.06 -0.18 -0.04 3.22 2.82 2a3sA3 ARG 96 H -0.05 0.16 0.17 -0.55 8.46 8.19 2a3sA3 ARG 96 HA -0.07 0.20 1.03 -0.75 4.34 4.75 2a3sA3 ARG 96 HB2 -0.04 0.07 0.05 -0.04 1.90 1.94 2a3sA3 ARG 96 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 2a3sA3 ARG 96 HG2 -0.02 -0.00 0.05 -0.04 1.67 1.65 2a3sA3 ARG 96 HG3 -0.04 -0.05 0.25 -0.04 1.67 1.79 2a3sA3 ARG 96 HD2 -0.03 0.09 -0.25 -0.04 3.22 2.99 2a3sA3 ARG 96 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2a3sA3 GLN 97 H -0.07 0.19 0.19 -0.55 8.47 8.23 2a3sA3 GLN 97 HA -0.05 0.16 0.90 -0.75 4.36 4.61 2a3sA3 GLN 97 HB2 -0.09 0.02 0.05 -0.04 2.15 2.09 2a3sA3 GLN 97 HB3 -0.07 0.09 0.10 -0.04 2.02 2.09 2a3sA3 GLN 97 HG2 -0.07 0.04 0.02 -0.04 2.40 2.35 2a3sA3 GLN 97 HG3 -0.10 0.01 -0.13 -0.04 2.39 2.13 2a3sA3 GLN 97 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.85 2a3sA3 GLN 97 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.56 2a3sA3 ARG 98 H -0.04 0.09 0.07 -0.55 8.46 8.02 2a3sA3 ARG 98 HA -0.03 0.20 0.73 -0.75 4.34 4.49 2a3sA3 ARG 98 HB2 -0.03 0.02 0.04 -0.04 1.90 1.89 2a3sA3 ARG 98 HB3 -0.03 -0.07 -0.01 -0.04 1.80 1.66 2a3sA3 ARG 98 HG2 -0.02 0.03 -0.00 -0.04 1.67 1.64 2a3sA3 ARG 98 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.67 2a3sA3 ARG 98 HD2 -0.02 0.06 -0.08 -0.04 3.22 3.14 2a3sA3 ARG 98 HD3 -0.03 -0.02 -0.17 -0.04 3.22 2.96 2a3sA3 GLY 99 H -0.02 0.05 0.05 -0.55 8.43 7.95 2a3sA3 GLY 99 HA2 -0.03 0.23 0.69 -0.51 4.01 4.39 2a3sA3 GLY 99 HA3 -0.02 -0.07 0.37 -0.51 4.01 3.79 2a3sA3 VAL 100 H -0.02 -0.05 0.08 -0.55 8.24 7.71 2a3sA3 VAL 100 HA -0.02 0.25 0.75 -0.75 4.13 4.36 2a3sA3 VAL 100 HB -0.01 -0.04 0.02 -0.04 2.12 2.05 2a3sA3 VAL 100 HG13 -0.01 0.02 0.03 -0.04 0.97 0.97 2a3sA3 VAL 100 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 2a3sA3 SER 101 H -0.01 0.04 0.09 -0.55 8.46 8.03 2a3sA3 SER 101 HA -0.01 0.25 0.60 -0.75 4.49 4.57 2a3sA3 SER 101 HB2 -0.01 -0.02 -0.00 -0.04 3.95 3.88 2a3sA3 SER 101 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97