============================================================================= 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 7.788 -0.157 -12.357 -99.200 -91.000 TYR 8 0.840 4.563 7.618 -5.461 -99.200 -91.000 TYR 30 0.840 2.409 0.551 0.912 -99.200 -91.000 HIS 32 0.900 4.737 -6.330 -6.509 -99.200 -91.000 HIS 36 0.900 8.163 -8.864 -7.840 -99.200 -91.000 TYR 37 0.840 10.701 -0.528 -9.450 -99.200 -91.000 TYR 39 0.840 14.418 4.821 -5.784 -99.200 -91.000 TYR 40 0.840 9.362 3.524 -4.257 -99.200 -91.000 TRP 47 1.040 6.643 4.536 -0.615 -99.200 -91.000 TRP6 47 1.020 6.348 2.224 -1.171 -99.200 -91.000 HIS 53 0.900 -5.821 10.741 -0.289 -99.200 -91.000 TYR 60 0.840 -5.346 2.604 -12.449 -99.200 -91.000 PHE 61 1.000 -4.572 0.758 -8.648 -99.200 -91.000 PHE 76 1.000 -6.035 -8.601 0.951 -99.200 -91.000 TRP 77 1.040 -4.957 -1.609 -1.872 -99.200 -91.000 TRP6 77 1.020 -4.806 -0.903 -4.147 -99.200 -91.000 PHE 92 1.000 1.665 -6.028 -18.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3sA12 GLU 1 HA 0.03 -0.03 0.13 -0.75 4.29 3.68 2a3sA12 GLU 1 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 2a3sA12 GLU 1 HB3 0.03 -0.03 0.05 -0.04 1.99 2.01 2a3sA12 GLU 1 HG2 0.05 -0.03 -0.11 -0.04 2.34 2.21 2a3sA12 GLU 1 HG3 0.00 0.02 -0.17 -0.04 2.34 2.15 2a3sA12 SER 2 H -0.07 0.26 -0.03 -0.55 8.46 8.08 2a3sA12 SER 2 HA -0.18 0.20 0.90 -0.75 4.49 4.65 2a3sA12 SER 2 HB2 -0.53 -0.01 0.13 -0.04 3.95 3.50 2a3sA12 SER 2 HB3 -0.50 -0.01 0.23 -0.04 3.93 3.61 2a3sA12 LYS 3 H -0.12 0.18 -0.33 -0.55 8.42 7.59 2a3sA12 LYS 3 HA -0.13 0.16 0.86 -0.75 4.32 4.45 2a3sA12 LYS 3 HB2 0.06 0.14 0.16 -0.04 1.87 2.18 2a3sA12 LYS 3 HB3 0.19 -0.02 -0.05 -0.04 1.79 1.87 2a3sA12 LYS 3 HG2 0.11 -0.06 -0.07 -0.04 1.46 1.40 2a3sA12 LYS 3 HG3 -0.01 -0.11 -0.18 -0.04 1.46 1.12 2a3sA12 LYS 3 HD2 -0.03 0.07 -0.27 -0.04 1.69 1.41 2a3sA12 LYS 3 HD3 -0.06 0.02 0.00 -0.04 1.68 1.59 2a3sA12 LYS 3 HE2 0.08 -0.06 -0.06 -0.04 2.99 2.90 2a3sA12 LYS 3 HE3 0.02 0.02 -0.13 -0.04 2.99 2.86 2a3sA12 PRO 4 HA -0.02 0.07 0.40 -0.51 4.44 4.38 2a3sA12 PRO 4 HB2 -0.02 0.02 -0.05 -0.04 2.28 2.19 2a3sA12 PRO 4 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.00 2a3sA12 PRO 4 HG2 -0.07 0.04 0.01 -0.04 2.03 1.96 2a3sA12 PRO 4 HG3 -0.08 0.02 -0.00 -0.04 2.03 1.93 2a3sA12 PRO 4 HD2 -0.15 0.21 -0.18 -0.04 3.68 3.52 2a3sA12 PRO 4 HD3 -0.15 -0.07 -0.36 -0.04 3.65 3.03 2a3sA12 PRO 5 HA 0.08 0.07 0.47 -0.51 4.44 4.55 2a3sA12 PRO 5 HB2 -0.03 0.06 0.03 -0.04 2.28 2.30 2a3sA12 PRO 5 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2a3sA12 PRO 5 HG2 -0.08 -0.05 0.10 -0.04 2.03 1.95 2a3sA12 PRO 5 HG3 -0.10 0.06 0.06 -0.04 2.03 2.02 2a3sA12 PRO 5 HD2 -0.04 -0.02 -0.21 -0.04 3.68 3.37 2a3sA12 PRO 5 HD3 -0.07 0.11 0.08 -0.04 3.65 3.73 2a3sA12 TYR 6 H 0.08 0.06 -0.00 -0.55 8.29 7.88 2a3sA12 TYR 6 HA -0.02 0.09 0.58 -0.75 4.56 4.47 2a3sA12 TYR 6 HB2 -0.10 0.00 0.06 -0.04 3.06 2.98 2a3sA12 TYR 6 HB3 -0.15 -0.12 0.11 -0.04 2.98 2.78 2a3sA12 TYR 6 HD2 -0.50 -0.04 -0.30 -0.04 7.15 6.27 2a3sA12 TYR 6 HE2 -0.14 0.07 -0.09 -0.04 6.85 6.65 2a3sA12 SER 7 H 0.05 -0.11 0.20 -0.55 8.46 8.05 2a3sA12 SER 7 HA -0.16 0.38 0.82 -0.75 4.49 4.78 2a3sA12 SER 7 HB2 0.03 0.11 0.00 -0.04 3.95 4.05 2a3sA12 SER 7 HB3 0.04 -0.18 0.10 -0.04 3.93 3.85 2a3sA12 TYR 8 H 0.04 0.27 0.06 -0.55 8.29 8.11 2a3sA12 TYR 8 HA 0.17 0.17 0.80 -0.75 4.56 4.95 2a3sA12 TYR 8 HB2 0.11 0.05 0.15 -0.04 3.06 3.34 2a3sA12 TYR 8 HB3 0.13 0.03 0.12 -0.04 2.98 3.22 2a3sA12 TYR 8 HD2 0.19 0.04 -0.03 -0.04 7.15 7.31 2a3sA12 TYR 8 HE2 0.29 0.03 -0.07 -0.04 6.85 7.05 2a3sA12 ALA 9 H 0.20 -0.01 -0.41 -0.55 8.40 7.64 2a3sA12 ALA 9 HA 0.33 0.14 0.38 -0.75 4.34 4.44 2a3sA12 ALA 9 HB3 0.14 0.04 -0.13 -0.04 1.41 1.41 2a3sA12 GLN 10 H 0.12 0.12 0.06 -0.55 8.47 8.23 2a3sA12 GLN 10 HA 0.08 0.14 0.56 -0.75 4.36 4.39 2a3sA12 GLN 10 HB2 -0.09 0.27 -0.26 -0.04 2.15 2.03 2a3sA12 GLN 10 HB3 -0.02 0.01 0.00 -0.04 2.02 1.96 2a3sA12 GLN 10 HG2 0.02 -0.18 0.16 -0.04 2.40 2.36 2a3sA12 GLN 10 HG3 -0.10 -0.02 -0.08 -0.04 2.39 2.15 2a3sA12 GLN 10 HE21 -0.26 -0.18 -0.07 -0.04 6.97 6.41 2a3sA12 GLN 10 HE22 0.09 0.07 -0.06 -0.04 7.69 7.75 2a3sA12 LEU 11 H 0.05 -0.11 -0.01 -0.55 8.37 7.75 2a3sA12 LEU 11 HA -0.35 0.17 0.34 -0.75 4.35 3.76 2a3sA12 LEU 11 HB2 0.02 -0.00 0.18 -0.04 1.64 1.80 2a3sA12 LEU 11 HB3 0.13 -0.06 0.19 -0.04 1.64 1.86 2a3sA12 LEU 11 HG -0.02 -0.00 -0.13 -0.04 1.64 1.44 2a3sA12 LEU 11 HD13 -0.17 -0.00 -0.03 -0.04 0.93 0.69 2a3sA12 LEU 11 HD23 0.22 -0.03 -0.12 -0.04 0.89 0.92 2a3sA12 ILE 12 H 0.22 -0.07 -0.72 -0.55 8.25 7.14 2a3sA12 ILE 12 HA 0.09 0.08 0.35 -0.75 4.18 3.95 2a3sA12 ILE 12 HB 0.61 0.14 -0.05 -0.04 1.89 2.56 2a3sA12 ILE 12 HG12 0.42 -0.16 -0.22 -0.04 1.49 1.50 2a3sA12 ILE 12 HG13 0.29 0.09 -0.15 -0.04 1.21 1.39 2a3sA12 ILE 12 HG23 0.15 -0.00 -0.11 -0.04 0.93 0.94 2a3sA12 ILE 12 HD13 0.27 -0.00 -0.19 -0.04 0.88 0.92 2a3sA12 VAL 13 H 0.45 0.29 -0.20 -0.55 8.24 8.23 2a3sA12 VAL 13 HA 0.24 -0.04 0.34 -0.75 4.13 3.92 2a3sA12 VAL 13 HB 0.03 0.15 0.10 -0.04 2.12 2.36 2a3sA12 VAL 13 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 2a3sA12 VAL 13 HG23 0.39 0.08 0.06 -0.04 0.95 1.44 2a3sA12 GLN 14 H -0.09 0.58 -0.20 -0.55 8.47 8.21 2a3sA12 GLN 14 HA -0.03 0.00 0.24 -0.75 4.36 3.82 2a3sA12 GLN 14 HB2 -0.30 0.07 -0.03 -0.04 2.15 1.84 2a3sA12 GLN 14 HB3 -0.10 0.02 -0.04 -0.04 2.02 1.86 2a3sA12 GLN 14 HG2 -0.01 -0.01 -0.21 -0.04 2.40 2.13 2a3sA12 GLN 14 HG3 -0.18 -0.08 -0.02 -0.04 2.39 2.08 2a3sA12 GLN 14 HE21 -0.84 -0.13 -0.09 -0.04 6.97 5.87 2a3sA12 GLN 14 HE22 -0.07 0.03 -0.22 -0.04 7.69 7.40 2a3sA12 ALA 15 H -0.22 0.12 -0.87 -0.55 8.40 6.89 2a3sA12 ALA 15 HA -2.09 0.02 0.40 -0.75 4.34 1.92 2a3sA12 ALA 15 HB3 -0.20 -0.00 0.19 -0.04 1.41 1.35 2a3sA12 ILE 16 H -0.20 0.69 0.09 -0.55 8.25 8.27 2a3sA12 ILE 16 HA -0.17 0.14 0.59 -0.75 4.18 3.99 2a3sA12 ILE 16 HB -0.28 -0.01 -0.21 -0.04 1.89 1.34 2a3sA12 ILE 16 HG12 -0.28 0.04 -0.02 -0.04 1.49 1.18 2a3sA12 ILE 16 HG13 -0.22 -0.06 -0.08 -0.04 1.21 0.81 2a3sA12 ILE 16 HG23 -0.51 0.00 -0.24 -0.04 0.93 0.14 2a3sA12 ILE 16 HD13 -1.29 -0.03 -0.18 -0.04 0.88 -0.65 2a3sA12 SER 17 H -0.07 0.28 0.20 -0.55 8.46 8.33 2a3sA12 SER 17 HA -0.01 -0.01 0.35 -0.75 4.49 4.06 2a3sA12 SER 17 HB2 0.02 0.11 -0.15 -0.04 3.95 3.90 2a3sA12 SER 17 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.88 2a3sA12 SER 18 H -0.05 0.23 -0.67 -0.55 8.46 7.43 2a3sA12 SER 18 HA 0.05 0.01 0.45 -0.75 4.49 4.25 2a3sA12 SER 18 HB2 0.02 -0.14 0.13 -0.04 3.95 3.91 2a3sA12 SER 18 HB3 0.10 0.15 0.02 -0.04 3.93 4.16 2a3sA12 ALA 19 H -0.00 0.48 -0.70 -0.55 8.40 7.63 2a3sA12 ALA 19 HA 0.06 0.04 0.70 -0.75 4.34 4.38 2a3sA12 ALA 19 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2a3sA12 GLN 20 H 0.03 0.07 0.10 -0.55 8.47 8.12 2a3sA12 GLN 20 HA 0.01 0.05 0.31 -0.75 4.36 3.97 2a3sA12 GLN 20 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.13 2a3sA12 GLN 20 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2a3sA12 GLN 20 HG2 0.02 0.05 0.16 -0.04 2.40 2.59 2a3sA12 GLN 20 HG3 0.01 -0.10 0.14 -0.04 2.39 2.39 2a3sA12 GLN 20 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 2a3sA12 GLN 20 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2a3sA12 ASP 21 H -0.02 0.03 -0.07 -0.55 8.40 7.79 2a3sA12 ASP 21 HA -0.04 0.10 0.69 -0.75 4.63 4.62 2a3sA12 ASP 21 HB2 -0.06 -0.01 0.13 -0.04 2.71 2.73 2a3sA12 ASP 21 HB3 -0.10 0.01 -0.06 -0.04 2.70 2.50 2a3sA12 ARG 22 H -0.05 0.13 0.08 -0.55 8.46 8.07 2a3sA12 ARG 22 HA -0.10 0.28 0.11 -0.75 4.34 3.87 2a3sA12 ARG 22 HB2 -0.06 -0.03 0.18 -0.04 1.90 1.95 2a3sA12 ARG 22 HB3 -0.06 -0.11 0.07 -0.04 1.80 1.65 2a3sA12 ARG 22 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.63 2a3sA12 ARG 22 HG3 -0.03 0.26 0.04 -0.04 1.67 1.90 2a3sA12 ARG 22 HD2 -0.03 -0.07 0.10 -0.04 3.22 3.18 2a3sA12 ARG 22 HD3 -0.01 -0.06 0.07 -0.04 3.22 3.18 2a3sA12 GLN 23 H -0.13 1.06 0.23 -0.55 8.47 9.09 2a3sA12 GLN 23 HA -0.44 -0.02 0.72 -0.75 4.36 3.86 2a3sA12 GLN 23 HB2 -0.03 0.04 -0.18 -0.04 2.15 1.94 2a3sA12 GLN 23 HB3 -0.16 0.05 -0.28 -0.04 2.02 1.60 2a3sA12 GLN 23 HG2 -0.13 -0.11 -0.40 -0.04 2.40 1.71 2a3sA12 GLN 23 HG3 -0.04 0.02 -0.03 -0.04 2.39 2.30 2a3sA12 GLN 23 HE21 -0.19 -0.04 -0.10 -0.04 6.97 6.60 2a3sA12 GLN 23 HE22 -0.31 -0.01 -0.09 -0.04 7.69 7.25 2a3sA12 LEU 24 H -0.83 0.52 0.32 -0.55 8.37 7.85 2a3sA12 LEU 24 HA -0.12 0.17 0.92 -0.75 4.35 4.57 2a3sA12 LEU 24 HB2 -0.48 -0.01 -0.01 -0.04 1.64 1.09 2a3sA12 LEU 24 HB3 -0.21 -0.21 0.03 -0.04 1.64 1.22 2a3sA12 LEU 24 HG -0.16 0.14 -0.38 -0.04 1.64 1.19 2a3sA12 LEU 24 HD13 -0.11 0.08 -0.47 -0.04 0.93 0.39 2a3sA12 LEU 24 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 2a3sA12 THR 25 H -0.49 0.11 0.16 -0.55 8.28 7.51 2a3sA12 THR 25 HA -0.61 0.22 0.74 -0.75 4.39 4.00 2a3sA12 THR 25 HB -0.29 -0.08 0.13 -0.04 4.32 4.04 2a3sA12 THR 25 HG23 -1.21 0.02 -0.04 -0.04 1.22 -0.05 2a3sA12 LEU 26 H -0.08 0.33 0.29 -0.55 8.37 8.36 2a3sA12 LEU 26 HA -0.07 0.10 0.42 -0.75 4.35 4.05 2a3sA12 LEU 26 HB2 -0.04 0.05 0.25 -0.04 1.64 1.85 2a3sA12 LEU 26 HB3 -0.02 0.01 0.05 -0.04 1.64 1.63 2a3sA12 LEU 26 HG -0.16 0.02 0.12 -0.04 1.64 1.58 2a3sA12 LEU 26 HD13 -0.08 0.02 0.04 -0.04 0.93 0.87 2a3sA12 LEU 26 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 2a3sA12 SER 27 H -0.10 0.08 -0.29 -0.55 8.46 7.60 2a3sA12 SER 27 HA -0.00 0.15 0.69 -0.75 4.49 4.58 2a3sA12 SER 27 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 2a3sA12 SER 27 HB3 0.02 0.05 0.16 -0.04 3.93 4.12 2a3sA12 GLY 28 H -0.28 0.64 -0.60 -0.55 8.43 7.65 2a3sA12 GLY 28 HA2 -0.06 0.24 0.83 -0.51 4.01 4.51 2a3sA12 GLY 28 HA3 -0.15 -0.06 0.34 -0.51 4.01 3.62 2a3sA12 ILE 29 H -0.22 0.27 0.04 -0.55 8.25 7.79 2a3sA12 ILE 29 HA 0.00 0.15 0.32 -0.75 4.18 3.90 2a3sA12 ILE 29 HB 0.05 0.06 0.06 -0.04 1.89 2.02 2a3sA12 ILE 29 HG12 0.09 0.01 0.04 -0.04 1.49 1.59 2a3sA12 ILE 29 HG13 0.08 -0.00 0.02 -0.04 1.21 1.27 2a3sA12 ILE 29 HG23 -0.71 -0.02 -0.03 -0.04 0.93 0.14 2a3sA12 ILE 29 HD13 0.27 -0.00 -0.18 -0.04 0.88 0.93 2a3sA12 TYR 30 H -0.69 0.10 -0.41 -0.55 8.29 6.73 2a3sA12 TYR 30 HA 0.57 0.07 0.37 -0.75 4.56 4.82 2a3sA12 TYR 30 HB2 0.03 0.03 -0.04 -0.04 3.06 3.03 2a3sA12 TYR 30 HB3 0.07 0.06 -0.03 -0.04 2.98 3.03 2a3sA12 TYR 30 HD2 -0.32 -0.02 -0.06 -0.04 7.15 6.71 2a3sA12 TYR 30 HE2 -0.31 -0.06 -0.05 -0.04 6.85 6.38 2a3sA12 ALA 31 H 0.17 0.12 -0.39 -0.55 8.40 7.75 2a3sA12 ALA 31 HA 0.21 0.05 0.31 -0.75 4.34 4.15 2a3sA12 ALA 31 HB3 0.10 0.02 0.11 -0.04 1.41 1.61 2a3sA12 HIS 32 H 0.27 0.14 -0.95 -0.55 8.41 7.33 2a3sA12 HIS 32 HA 0.20 0.07 0.53 -0.75 4.63 4.67 2a3sA12 HIS 32 HB2 0.05 0.01 0.04 -0.04 3.26 3.34 2a3sA12 HIS 32 HB3 0.10 0.10 0.27 -0.04 3.20 3.63 2a3sA12 HIS 32 HD2 -0.02 0.01 0.06 -0.04 6.97 6.98 2a3sA12 HIS 32 HE1 -0.33 -0.04 -0.16 -0.04 7.75 7.18 2a3sA12 ILE 33 H 0.43 0.59 0.17 -0.55 8.25 8.89 2a3sA12 ILE 33 HA 0.41 -0.05 0.42 -0.75 4.18 4.21 2a3sA12 ILE 33 HB 0.25 -0.00 0.14 -0.04 1.89 2.24 2a3sA12 ILE 33 HG12 0.27 0.06 -0.01 -0.04 1.49 1.76 2a3sA12 ILE 33 HG13 -0.02 -0.01 0.06 -0.04 1.21 1.20 2a3sA12 ILE 33 HG23 0.21 0.07 -0.01 -0.04 0.93 1.16 2a3sA12 ILE 33 HD13 -0.88 -0.03 -0.06 -0.04 0.88 -0.12 2a3sA12 THR 34 H 0.37 0.55 -0.23 -0.55 8.28 8.42 2a3sA12 THR 34 HA 0.22 0.44 0.49 -0.75 4.39 4.79 2a3sA12 THR 34 HB 0.17 -0.06 0.01 -0.04 4.32 4.39 2a3sA12 THR 34 HG23 0.35 -0.04 -0.07 -0.04 1.22 1.41 2a3sA12 LYS 35 H 0.19 0.24 -0.55 -0.55 8.42 7.74 2a3sA12 LYS 35 HA 0.04 0.04 0.60 -0.75 4.32 4.24 2a3sA12 LYS 35 HB2 0.07 0.28 0.27 -0.04 1.87 2.44 2a3sA12 LYS 35 HB3 -0.11 -0.06 0.03 -0.04 1.79 1.62 2a3sA12 LYS 35 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.35 2a3sA12 LYS 35 HG3 0.02 -0.03 0.01 -0.04 1.46 1.43 2a3sA12 LYS 35 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2a3sA12 LYS 35 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 2a3sA12 LYS 35 HE2 0.07 0.27 0.10 -0.04 2.99 3.39 2a3sA12 LYS 35 HE3 0.05 -0.07 0.00 -0.04 2.99 2.93 2a3sA12 HIS 36 H 0.24 0.64 0.14 -0.55 8.41 8.88 2a3sA12 HIS 36 HA 0.08 0.04 0.54 -0.75 4.63 4.53 2a3sA12 HIS 36 HB2 0.18 -0.02 0.05 -0.04 3.26 3.44 2a3sA12 HIS 36 HB3 0.23 -0.06 -0.01 -0.04 3.20 3.32 2a3sA12 HIS 36 HD2 -0.55 0.08 0.08 -0.04 6.97 6.53 2a3sA12 HIS 36 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 2a3sA12 TYR 37 H 0.43 0.33 0.10 -0.55 8.29 8.60 2a3sA12 TYR 37 HA 0.14 0.08 0.80 -0.75 4.56 4.83 2a3sA12 TYR 37 HB2 0.25 -0.09 0.22 -0.04 3.06 3.40 2a3sA12 TYR 37 HB3 0.23 -0.19 0.02 -0.04 2.98 3.00 2a3sA12 TYR 37 HD2 0.30 0.00 -0.12 -0.04 7.15 7.29 2a3sA12 TYR 37 HE2 -0.17 0.01 0.01 -0.04 6.85 6.65 2a3sA12 PRO 38 HA 0.04 0.26 0.37 -0.51 4.44 4.61 2a3sA12 PRO 38 HB2 -0.02 -0.04 -0.05 -0.04 2.28 2.13 2a3sA12 PRO 38 HB3 -0.00 0.08 0.04 -0.04 2.02 2.10 2a3sA12 PRO 38 HG2 -0.11 -0.06 0.10 -0.04 2.03 1.92 2a3sA12 PRO 38 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 2a3sA12 PRO 38 HD2 -0.38 -0.05 0.27 -0.04 3.68 3.48 2a3sA12 PRO 38 HD3 -0.02 0.53 0.32 -0.04 3.65 4.44 2a3sA12 TYR 39 H -0.04 0.14 -0.05 -0.55 8.29 7.79 2a3sA12 TYR 39 HA -0.11 0.04 0.35 -0.75 4.56 4.09 2a3sA12 TYR 39 HB2 -0.18 0.02 0.11 -0.04 3.06 2.97 2a3sA12 TYR 39 HB3 -0.14 -0.03 0.06 -0.04 2.98 2.83 2a3sA12 TYR 39 HD2 -0.11 -0.01 -0.08 -0.04 7.15 6.90 2a3sA12 TYR 39 HE2 -0.33 -0.03 -0.07 -0.04 6.85 6.39 2a3sA12 TYR 40 H 0.25 0.11 -0.60 -0.55 8.29 7.50 2a3sA12 TYR 40 HA -0.44 -0.04 0.54 -0.75 4.56 3.87 2a3sA12 TYR 40 HB2 0.07 0.05 -0.04 -0.04 3.06 3.10 2a3sA12 TYR 40 HB3 -0.30 -0.00 -0.09 -0.04 2.98 2.54 2a3sA12 TYR 40 HD2 -0.72 0.01 -0.11 -0.04 7.15 6.29 2a3sA12 TYR 40 HE2 -0.90 -0.04 -0.08 -0.04 6.85 5.80 2a3sA12 ARG 41 H -0.25 0.05 0.06 -0.55 8.46 7.77 2a3sA12 ARG 41 HA 0.10 0.10 0.56 -0.75 4.34 4.34 2a3sA12 ARG 41 HB2 0.03 0.30 -0.21 -0.04 1.90 1.98 2a3sA12 ARG 41 HB3 -0.05 -0.07 -0.02 -0.04 1.80 1.62 2a3sA12 ARG 41 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 2a3sA12 ARG 41 HG3 0.03 -0.08 -0.23 -0.04 1.67 1.35 2a3sA12 ARG 41 HD2 0.10 0.11 0.15 -0.04 3.22 3.54 2a3sA12 ARG 41 HD3 0.06 0.05 0.03 -0.04 3.22 3.31 2a3sA12 THR 42 H -0.13 0.23 0.08 -0.55 8.28 7.91 2a3sA12 THR 42 HA -0.01 0.23 0.91 -0.75 4.39 4.77 2a3sA12 THR 42 HB -0.05 -0.01 0.27 -0.04 4.32 4.49 2a3sA12 THR 42 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.20 2a3sA12 ALA 43 H -0.12 0.06 -0.27 -0.55 8.40 7.52 2a3sA12 ALA 43 HA -0.15 0.22 0.80 -0.75 4.34 4.46 2a3sA12 ALA 43 HB3 -0.42 0.04 0.14 -0.04 1.41 1.13 2a3sA12 ASP 44 H -0.06 0.11 0.16 -0.55 8.40 8.06 2a3sA12 ASP 44 HA 0.05 0.23 0.68 -0.75 4.63 4.84 2a3sA12 ASP 44 HB2 0.07 -0.00 0.14 -0.04 2.71 2.88 2a3sA12 ASP 44 HB3 0.08 -0.08 0.11 -0.04 2.70 2.77 2a3sA12 LYS 45 H 0.09 0.23 0.11 -0.55 8.42 8.30 2a3sA12 LYS 45 HA 0.25 0.18 0.59 -0.75 4.32 4.59 2a3sA12 LYS 45 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 2a3sA12 LYS 45 HB3 -0.05 -0.03 0.17 -0.04 1.79 1.85 2a3sA12 LYS 45 HG2 -0.09 -0.03 0.05 -0.04 1.46 1.35 2a3sA12 LYS 45 HG3 0.03 0.10 -0.03 -0.04 1.46 1.52 2a3sA12 LYS 45 HD2 -0.09 -0.03 0.05 -0.04 1.69 1.57 2a3sA12 LYS 45 HD3 -0.17 -0.01 0.02 -0.04 1.68 1.48 2a3sA12 LYS 45 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 2a3sA12 LYS 45 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2a3sA12 GLY 46 H 0.23 0.12 -0.72 -0.55 8.43 7.52 2a3sA12 GLY 46 HA2 0.03 0.11 0.37 -0.51 4.01 4.02 2a3sA12 GLY 46 HA3 0.13 0.10 0.26 -0.51 4.01 3.99 2a3sA12 TRP 47 H 0.64 0.21 -0.11 -0.55 7.97 8.16 2a3sA12 TRP 47 HA -0.73 0.05 0.33 -0.75 4.62 3.52 2a3sA12 TRP 47 HB2 -0.03 0.00 0.02 -0.04 3.23 3.17 2a3sA12 TRP 47 HB3 0.35 0.06 0.04 -0.04 3.23 3.64 2a3sA12 TRP 47 HD1 0.08 -0.17 -0.07 -0.04 7.22 7.02 2a3sA12 TRP 47 HE1 0.06 0.11 -0.07 -0.04 10.20 10.26 2a3sA12 TRP 47 HE3 0.07 -0.04 -0.12 -0.04 7.59 7.46 2a3sA12 TRP 47 HZ2 0.12 0.08 -0.13 -0.04 7.44 7.47 2a3sA12 TRP 47 HZ3 0.21 0.02 -0.14 -0.04 7.13 7.18 2a3sA12 TRP 47 HH2 0.27 0.07 0.02 -0.04 7.19 7.51 2a3sA12 GLN 48 H -0.44 0.07 -0.91 -0.55 8.47 6.63 2a3sA12 GLN 48 HA -1.44 0.03 0.33 -0.75 4.36 2.53 2a3sA12 GLN 48 HB2 -0.54 -0.07 0.12 -0.04 2.15 1.62 2a3sA12 GLN 48 HB3 -0.33 -0.00 0.21 -0.04 2.02 1.85 2a3sA12 GLN 48 HG2 -0.34 0.02 -0.00 -0.04 2.40 2.05 2a3sA12 GLN 48 HG3 -0.60 -0.02 -0.06 -0.04 2.39 1.67 2a3sA12 GLN 48 HE21 -0.38 0.02 -0.03 -0.04 6.97 6.54 2a3sA12 GLN 48 HE22 -0.29 0.01 -0.02 -0.04 7.69 7.34 2a3sA12 ASN 49 H -0.23 0.35 0.05 -0.55 8.53 8.16 2a3sA12 ASN 49 HA -0.14 0.02 0.39 -0.75 4.76 4.28 2a3sA12 ASN 49 HB2 -0.07 0.00 0.08 -0.04 2.88 2.85 2a3sA12 ASN 49 HB3 -0.10 -0.01 0.12 -0.04 2.79 2.77 2a3sA12 ASN 49 HD21 -0.05 -0.06 0.08 -0.04 7.03 6.96 2a3sA12 ASN 49 HD22 -0.08 -0.01 0.10 -0.04 7.74 7.70 2a3sA12 SER 50 H -0.21 0.26 -0.71 -0.55 8.46 7.26 2a3sA12 SER 50 HA -0.10 0.06 0.43 -0.75 4.49 4.12 2a3sA12 SER 50 HB2 -0.25 0.20 -0.01 -0.04 3.95 3.85 2a3sA12 SER 50 HB3 -0.48 -0.05 0.11 -0.04 3.93 3.47 2a3sA12 ILE 51 H -0.21 1.09 0.16 -0.55 8.25 8.74 2a3sA12 ILE 51 HA -0.01 -0.04 0.36 -0.75 4.18 3.74 2a3sA12 ILE 51 HB 0.05 0.14 0.23 -0.04 1.89 2.26 2a3sA12 ILE 51 HG12 0.11 0.17 0.06 -0.04 1.49 1.79 2a3sA12 ILE 51 HG13 0.45 -0.05 -0.06 -0.04 1.21 1.51 2a3sA12 ILE 51 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.68 2a3sA12 ILE 51 HD13 0.31 -0.03 -0.04 -0.04 0.88 1.08 2a3sA12 ARG 52 H -0.12 0.45 -0.11 -0.55 8.46 8.12 2a3sA12 ARG 52 HA -0.39 -0.02 0.35 -0.75 4.34 3.52 2a3sA12 ARG 52 HB2 -0.12 -0.02 0.12 -0.04 1.90 1.83 2a3sA12 ARG 52 HB3 -0.12 0.10 0.09 -0.04 1.80 1.83 2a3sA12 ARG 52 HG2 -0.21 0.02 -0.16 -0.04 1.67 1.28 2a3sA12 ARG 52 HG3 -0.17 -0.06 0.03 -0.04 1.67 1.43 2a3sA12 ARG 52 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.04 2a3sA12 ARG 52 HD3 -0.08 0.05 -0.02 -0.04 3.22 3.13 2a3sA12 HIS 53 H -0.04 0.40 -0.37 -0.55 8.41 7.85 2a3sA12 HIS 53 HA -0.12 0.01 0.55 -0.75 4.63 4.31 2a3sA12 HIS 53 HB2 -0.10 0.17 0.21 -0.04 3.26 3.50 2a3sA12 HIS 53 HB3 -0.08 0.01 0.06 -0.04 3.20 3.14 2a3sA12 HIS 53 HD2 -0.05 -0.04 0.07 -0.04 6.97 6.90 2a3sA12 HIS 53 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66 2a3sA12 ASN 54 H -0.07 0.66 -0.09 -0.55 8.53 8.48 2a3sA12 ASN 54 HA 0.02 -0.00 0.53 -0.75 4.76 4.56 2a3sA12 ASN 54 HB2 -0.01 0.01 0.20 -0.04 2.88 3.04 2a3sA12 ASN 54 HB3 0.10 -0.03 0.04 -0.04 2.79 2.86 2a3sA12 ASN 54 HD21 0.10 -0.10 -0.00 -0.04 7.03 6.99 2a3sA12 ASN 54 HD22 0.07 -0.03 0.07 -0.04 7.74 7.81 2a3sA12 LEU 55 H -0.34 0.64 -0.07 -0.55 8.37 8.04 2a3sA12 LEU 55 HA 0.10 -0.04 0.43 -0.75 4.35 4.08 2a3sA12 LEU 55 HB2 -0.83 0.08 -0.08 -0.04 1.64 0.76 2a3sA12 LEU 55 HB3 -1.18 -0.02 0.03 -0.04 1.64 0.42 2a3sA12 LEU 55 HG -4.45 -0.06 -0.07 -0.04 1.64 -2.98 2a3sA12 LEU 55 HD13 -0.40 0.03 -0.08 -0.04 0.93 0.45 2a3sA12 LEU 55 HD23 -0.94 0.01 -0.17 -0.04 0.89 -0.25 2a3sA12 SER 56 H -0.20 0.18 -0.60 -0.55 8.46 7.30 2a3sA12 SER 56 HA -0.09 0.10 0.55 -0.75 4.49 4.30 2a3sA12 SER 56 HB2 -0.17 -0.05 0.05 -0.04 3.95 3.74 2a3sA12 SER 56 HB3 -0.26 0.03 0.11 -0.04 3.93 3.77 2a3sA12 LEU 57 H -0.05 0.41 0.05 -0.55 8.37 8.23 2a3sA12 LEU 57 HA -0.02 0.07 0.52 -0.75 4.35 4.17 2a3sA12 LEU 57 HB2 0.02 -0.07 0.09 -0.04 1.64 1.64 2a3sA12 LEU 57 HB3 0.09 -0.02 0.13 -0.04 1.64 1.79 2a3sA12 LEU 57 HG 0.00 0.06 0.29 -0.04 1.64 1.95 2a3sA12 LEU 57 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.65 2a3sA12 LEU 57 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.83 2a3sA12 ASN 58 H -0.08 0.31 -0.33 -0.55 8.53 7.88 2a3sA12 ASN 58 HA -0.27 -0.08 0.40 -0.75 4.76 4.05 2a3sA12 ASN 58 HB2 -0.06 0.17 0.21 -0.04 2.88 3.16 2a3sA12 ASN 58 HB3 -0.84 -0.40 0.05 -0.04 2.79 1.56 2a3sA12 ASN 58 HD21 -0.03 0.56 0.19 -0.04 7.03 7.71 2a3sA12 ASN 58 HD22 0.04 -0.10 0.13 -0.04 7.74 7.77 2a3sA12 ARG 59 H -0.37 0.05 0.21 -0.55 8.46 7.79 2a3sA12 ARG 59 HA -0.05 0.27 0.70 -0.75 4.34 4.50 2a3sA12 ARG 59 HB2 0.14 -0.05 0.02 -0.04 1.90 1.98 2a3sA12 ARG 59 HB3 0.03 0.03 0.16 -0.04 1.80 1.97 2a3sA12 ARG 59 HG2 -0.03 0.16 0.04 -0.04 1.67 1.81 2a3sA12 ARG 59 HG3 0.06 -0.08 0.12 -0.04 1.67 1.72 2a3sA12 ARG 59 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 2a3sA12 ARG 59 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 2a3sA12 TYR 60 H -0.99 -0.03 -0.15 -0.55 8.29 6.57 2a3sA12 TYR 60 HA -0.02 0.23 0.85 -0.75 4.56 4.86 2a3sA12 TYR 60 HB2 -0.08 -0.08 0.14 -0.04 3.06 3.00 2a3sA12 TYR 60 HB3 -0.11 0.06 -0.02 -0.04 2.98 2.88 2a3sA12 TYR 60 HD2 -0.40 0.00 -0.14 -0.04 7.15 6.57 2a3sA12 TYR 60 HE2 -0.55 0.07 -0.02 -0.04 6.85 6.31 2a3sA12 PHE 61 H -0.25 0.14 -0.14 -0.55 8.34 7.53 2a3sA12 PHE 61 HA 0.20 0.04 1.08 -0.75 4.62 5.20 2a3sA12 PHE 61 HB2 -0.13 0.07 0.17 -0.04 3.15 3.21 2a3sA12 PHE 61 HB3 0.32 0.08 0.14 -0.04 3.06 3.56 2a3sA12 PHE 61 HD2 0.06 0.10 -0.08 -0.04 7.28 7.32 2a3sA12 PHE 61 HE2 0.25 -0.05 -0.03 -0.04 7.38 7.51 2a3sA12 PHE 61 HZ 0.34 -0.15 0.00 -0.04 7.32 7.46 2a3sA12 ILE 62 H 0.46 0.78 0.44 -0.55 8.25 9.38 2a3sA12 ILE 62 HA 0.14 0.20 0.67 -0.75 4.18 4.44 2a3sA12 ILE 62 HB 0.09 -0.04 0.11 -0.04 1.89 2.02 2a3sA12 ILE 62 HG12 0.13 -0.04 -0.44 -0.04 1.49 1.10 2a3sA12 ILE 62 HG13 0.14 -0.07 -0.44 -0.04 1.21 0.80 2a3sA12 ILE 62 HG23 0.11 0.01 -0.40 -0.04 0.93 0.62 2a3sA12 ILE 62 HD13 0.06 0.00 -0.16 -0.04 0.88 0.73 2a3sA12 LYS 63 H 0.10 0.21 0.18 -0.55 8.42 8.35 2a3sA12 LYS 63 HA 0.26 0.04 1.04 -0.75 4.32 4.90 2a3sA12 LYS 63 HB2 0.06 0.02 -0.10 -0.04 1.87 1.81 2a3sA12 LYS 63 HB3 0.11 -0.02 -0.01 -0.04 1.79 1.83 2a3sA12 LYS 63 HG2 0.05 -0.03 -0.06 -0.04 1.46 1.38 2a3sA12 LYS 63 HG3 -0.01 0.01 -0.09 -0.04 1.46 1.34 2a3sA12 LYS 63 HD2 0.20 0.13 -0.43 -0.04 1.69 1.55 2a3sA12 LYS 63 HD3 -0.00 0.12 -0.47 -0.04 1.68 1.29 2a3sA12 LYS 63 HE2 -0.32 0.01 -0.12 -0.04 2.99 2.51 2a3sA12 LYS 63 HE3 -0.13 0.01 -0.11 -0.04 2.99 2.72 2a3sA12 VAL 64 H 0.14 0.32 0.22 -0.55 8.24 8.38 2a3sA12 VAL 64 HA 0.05 0.16 0.93 -0.75 4.13 4.51 2a3sA12 VAL 64 HB 0.08 0.03 0.20 -0.04 2.12 2.39 2a3sA12 VAL 64 HG13 0.00 0.01 0.00 -0.04 0.97 0.94 2a3sA12 VAL 64 HG23 0.05 -0.04 -0.16 -0.04 0.95 0.75 2a3sA12 PRO 65 HA 0.03 0.09 0.43 -0.51 4.44 4.48 2a3sA12 PRO 65 HB2 0.01 0.02 0.12 -0.04 2.28 2.39 2a3sA12 PRO 65 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2a3sA12 PRO 65 HG2 0.01 0.01 -0.01 -0.04 2.03 2.00 2a3sA12 PRO 65 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2a3sA12 PRO 65 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2a3sA12 PRO 65 HD3 0.03 0.28 0.26 -0.04 3.65 4.18 2a3sA12 ARG 66 H 0.02 0.25 0.20 -0.55 8.46 8.37 2a3sA12 ARG 66 HA 0.01 0.08 0.50 -0.75 4.34 4.17 2a3sA12 ARG 66 HB2 0.02 -0.09 -0.05 -0.04 1.90 1.73 2a3sA12 ARG 66 HB3 0.03 0.15 -0.11 -0.04 1.80 1.82 2a3sA12 ARG 66 HG2 0.03 0.05 -0.21 -0.04 1.67 1.50 2a3sA12 ARG 66 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.57 2a3sA12 ARG 66 HD2 0.02 0.01 -0.19 -0.04 3.22 3.01 2a3sA12 ARG 66 HD3 0.03 0.00 -0.13 -0.04 3.22 3.08 2a3sA12 SER 67 H 0.01 0.06 0.07 -0.55 8.46 8.05 2a3sA12 SER 67 HA 0.00 0.22 0.94 -0.75 4.49 4.90 2a3sA12 SER 67 HB2 0.00 0.04 0.03 -0.04 3.95 3.99 2a3sA12 SER 67 HB3 0.00 0.04 0.04 -0.04 3.93 3.98 2a3sA12 GLN 68 H 0.00 0.11 0.13 -0.55 8.47 8.17 2a3sA12 GLN 68 HA 0.01 0.14 0.65 -0.75 4.36 4.40 2a3sA12 GLN 68 HB2 0.00 0.04 -0.02 -0.04 2.15 2.13 2a3sA12 GLN 68 HB3 0.00 0.12 -0.04 -0.04 2.02 2.06 2a3sA12 GLN 68 HG2 0.00 -0.11 -0.15 -0.04 2.40 2.11 2a3sA12 GLN 68 HG3 -0.00 -0.01 0.13 -0.04 2.39 2.47 2a3sA12 GLN 68 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2a3sA12 GLN 68 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2a3sA12 GLU 69 H 0.01 0.25 0.15 -0.55 8.60 8.46 2a3sA12 GLU 69 HA 0.00 0.16 0.96 -0.75 4.29 4.65 2a3sA12 GLU 69 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 2a3sA12 GLU 69 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2a3sA12 GLU 69 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 2a3sA12 GLU 69 HG3 0.00 0.10 -0.10 -0.04 2.34 2.30 2a3sA12 GLU 70 H 0.00 0.07 0.16 -0.55 8.60 8.29 2a3sA12 GLU 70 HA 0.00 0.07 0.50 -0.75 4.29 4.11 2a3sA12 GLU 70 HB2 0.00 -0.04 0.20 -0.04 2.09 2.20 2a3sA12 GLU 70 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 2a3sA12 GLU 70 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2a3sA12 GLU 70 HG3 0.00 -0.01 0.03 -0.04 2.34 2.31 2a3sA12 PRO 71 HA 0.01 0.12 0.44 -0.51 4.44 4.51 2a3sA12 PRO 71 HB2 0.02 0.02 -0.09 -0.04 2.28 2.20 2a3sA12 PRO 71 HB3 0.01 0.05 0.05 -0.04 2.02 2.10 2a3sA12 PRO 71 HG2 0.02 0.01 -0.03 -0.04 2.03 1.98 2a3sA12 PRO 71 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 2a3sA12 PRO 71 HD2 0.01 -0.07 0.13 -0.04 3.68 3.70 2a3sA12 PRO 71 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 2a3sA12 GLY 72 H 0.02 0.11 0.04 -0.55 8.43 8.06 2a3sA12 GLY 72 HA2 0.02 0.20 0.64 -0.51 4.01 4.36 2a3sA12 GLY 72 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 2a3sA12 LYS 73 H 0.03 0.34 -0.18 -0.55 8.42 8.06 2a3sA12 LYS 73 HA 0.05 0.01 0.37 -0.75 4.32 4.00 2a3sA12 LYS 73 HB2 0.05 0.02 0.00 -0.04 1.87 1.90 2a3sA12 LYS 73 HB3 0.08 0.10 -0.14 -0.04 1.79 1.78 2a3sA12 LYS 73 HG2 0.19 -0.02 -0.07 -0.04 1.46 1.52 2a3sA12 LYS 73 HG3 0.10 -0.01 -0.04 -0.04 1.46 1.47 2a3sA12 LYS 73 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 2a3sA12 LYS 73 HD3 0.05 0.03 -0.05 -0.04 1.68 1.66 2a3sA12 LYS 73 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.88 2a3sA12 LYS 73 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 2a3sA12 GLY 74 H 0.05 0.01 -0.00 -0.55 8.43 7.94 2a3sA12 GLY 74 HA2 0.02 0.26 0.79 -0.51 4.01 4.57 2a3sA12 GLY 74 HA3 0.00 -0.09 0.37 -0.51 4.01 3.78 2a3sA12 SER 75 H -0.02 0.07 0.13 -0.55 8.46 8.10 2a3sA12 SER 75 HA 0.06 0.30 0.93 -0.75 4.49 5.03 2a3sA12 SER 75 HB2 0.00 -0.13 0.19 -0.04 3.95 3.98 2a3sA12 SER 75 HB3 0.04 0.09 0.01 -0.04 3.93 4.02 2a3sA12 PHE 76 H 0.18 0.34 0.05 -0.55 8.34 8.36 2a3sA12 PHE 76 HA 0.01 0.04 0.80 -0.75 4.62 4.71 2a3sA12 PHE 76 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.09 2a3sA12 PHE 76 HB3 -0.04 0.05 0.04 -0.04 3.06 3.07 2a3sA12 PHE 76 HD2 -0.10 0.06 -0.25 -0.04 7.28 6.94 2a3sA12 PHE 76 HE2 -0.10 0.12 -0.39 -0.04 7.38 6.97 2a3sA12 PHE 76 HZ -0.07 0.04 -0.06 -0.04 7.32 7.19 2a3sA12 TRP 77 H 0.12 0.29 0.26 -0.55 7.97 8.10 2a3sA12 TRP 77 HA 0.02 -0.03 1.01 -0.75 4.62 4.87 2a3sA12 TRP 77 HB2 -0.07 0.21 0.20 -0.04 3.23 3.53 2a3sA12 TRP 77 HB3 -0.08 -0.10 0.03 -0.04 3.23 3.04 2a3sA12 TRP 77 HD1 -0.22 -0.13 -0.13 -0.04 7.22 6.70 2a3sA12 TRP 77 HE1 -0.32 -0.09 -0.15 -0.04 10.20 9.60 2a3sA12 TRP 77 HE3 -0.13 0.46 0.12 -0.04 7.59 8.01 2a3sA12 TRP 77 HZ2 -0.39 -0.08 -0.10 -0.04 7.44 6.83 2a3sA12 TRP 77 HZ3 -0.80 -0.04 -0.07 -0.04 7.13 6.18 2a3sA12 TRP 77 HH2 -1.76 -0.08 -0.15 -0.04 7.19 5.16 2a3sA12 ARG 78 H 0.15 0.48 0.24 -0.55 8.46 8.78 2a3sA12 ARG 78 HA -0.99 -0.02 0.80 -0.75 4.34 3.38 2a3sA12 ARG 78 HB2 -0.20 0.35 0.33 -0.04 1.90 2.35 2a3sA12 ARG 78 HB3 -0.19 -0.07 -0.11 -0.04 1.80 1.38 2a3sA12 ARG 78 HG2 -0.01 -0.10 -0.20 -0.04 1.67 1.32 2a3sA12 ARG 78 HG3 -0.01 0.04 -0.33 -0.04 1.67 1.34 2a3sA12 ARG 78 HD2 -0.08 -0.04 -0.14 -0.04 3.22 2.92 2a3sA12 ARG 78 HD3 -0.02 -0.05 -0.14 -0.04 3.22 2.97 2a3sA12 ILE 79 H -0.24 0.39 0.21 -0.55 8.25 8.06 2a3sA12 ILE 79 HA 0.46 0.06 1.00 -0.75 4.18 4.95 2a3sA12 ILE 79 HB 0.65 0.02 0.13 -0.04 1.89 2.66 2a3sA12 ILE 79 HG12 -0.01 0.07 0.08 -0.04 1.49 1.59 2a3sA12 ILE 79 HG13 0.12 0.26 -0.21 -0.04 1.21 1.34 2a3sA12 ILE 79 HG23 -0.22 -0.02 -0.09 -0.04 0.93 0.56 2a3sA12 ILE 79 HD13 0.09 -0.04 0.03 -0.04 0.88 0.92 2a3sA12 ASP 80 H 0.30 1.04 0.38 -0.55 8.40 9.57 2a3sA12 ASP 80 HA 0.09 0.12 0.41 -0.75 4.63 4.49 2a3sA12 ASP 80 HB2 0.15 0.04 0.17 -0.04 2.71 3.03 2a3sA12 ASP 80 HB3 0.07 -0.20 0.01 -0.04 2.70 2.54 2a3sA12 PRO 81 HA 0.02 0.19 0.56 -0.51 4.44 4.70 2a3sA12 PRO 81 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 2a3sA12 PRO 81 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 2a3sA12 PRO 81 HG2 0.02 -0.01 0.15 -0.04 2.03 2.15 2a3sA12 PRO 81 HG3 0.01 0.11 0.10 -0.04 2.03 2.22 2a3sA12 PRO 81 HD2 0.04 0.07 0.24 -0.04 3.68 3.99 2a3sA12 PRO 81 HD3 0.04 0.27 0.23 -0.04 3.65 4.15 2a3sA12 ALA 82 H 0.02 0.23 0.09 -0.55 8.40 8.19 2a3sA12 ALA 82 HA 0.00 0.15 0.54 -0.75 4.34 4.28 2a3sA12 ALA 82 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2a3sA12 SER 83 H 0.03 0.06 -0.87 -0.55 8.46 7.14 2a3sA12 SER 83 HA -0.02 0.24 0.84 -0.75 4.49 4.80 2a3sA12 SER 83 HB2 0.10 0.09 0.03 -0.04 3.95 4.14 2a3sA12 SER 83 HB3 0.04 -0.03 0.13 -0.04 3.93 4.03 2a3sA12 GLU 84 H 0.01 0.25 -0.28 -0.55 8.60 8.03 2a3sA12 GLU 84 HA -0.00 0.01 0.44 -0.75 4.29 3.98 2a3sA12 GLU 84 HB2 0.02 0.14 0.22 -0.04 2.09 2.43 2a3sA12 GLU 84 HB3 -0.00 0.08 0.24 -0.04 1.99 2.27 2a3sA12 GLU 84 HG2 -0.02 -0.11 -0.11 -0.04 2.34 2.06 2a3sA12 GLU 84 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2a3sA12 ALA 85 H -0.03 0.21 -0.15 -0.55 8.40 7.88 2a3sA12 ALA 85 HA -0.07 0.08 0.31 -0.75 4.34 3.90 2a3sA12 ALA 85 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2a3sA12 LYS 86 H -0.09 0.01 -1.21 -0.55 8.42 6.58 2a3sA12 LYS 86 HA -0.13 0.13 0.67 -0.75 4.32 4.24 2a3sA12 LYS 86 HB2 -0.08 0.01 0.03 -0.04 1.87 1.79 2a3sA12 LYS 86 HB3 -0.09 -0.01 0.20 -0.04 1.79 1.85 2a3sA12 LYS 86 HG2 -0.09 -0.00 -0.02 -0.04 1.46 1.31 2a3sA12 LYS 86 HG3 -0.24 -0.01 -0.27 -0.04 1.46 0.91 2a3sA12 LYS 86 HD2 -0.13 0.02 0.10 -0.04 1.69 1.63 2a3sA12 LYS 86 HD3 -0.09 0.00 -0.01 -0.04 1.68 1.54 2a3sA12 LYS 86 HE2 -0.14 0.00 -0.07 -0.04 2.99 2.75 2a3sA12 LYS 86 HE3 -0.29 -0.03 -0.30 -0.04 2.99 2.33 2a3sA12 LEU 87 H -0.22 1.13 0.29 -0.55 8.37 9.03 2a3sA12 LEU 87 HA -0.70 -0.01 0.39 -0.75 4.35 3.28 2a3sA12 LEU 87 HB2 -0.31 -0.06 -0.02 -0.04 1.64 1.21 2a3sA12 LEU 87 HB3 -0.99 -0.05 0.09 -0.04 1.64 0.65 2a3sA12 LEU 87 HG -0.13 0.19 0.43 -0.04 1.64 2.08 2a3sA12 LEU 87 HD13 0.09 -0.01 0.07 -0.04 0.93 1.04 2a3sA12 LEU 87 HD23 0.12 -0.01 -0.28 -0.04 0.89 0.68 2a3sA12 VAL 88 H -0.22 0.46 0.00 -0.55 8.24 7.93 2a3sA12 VAL 88 HA -0.37 -0.06 0.26 -0.75 4.13 3.21 2a3sA12 VAL 88 HB -0.96 -0.03 -0.04 -0.04 2.12 1.05 2a3sA12 VAL 88 HG13 -0.09 0.01 0.01 -0.04 0.97 0.86 2a3sA12 VAL 88 HG23 -0.27 -0.09 -0.25 -0.04 0.95 0.30 2a3sA12 GLU 89 H -0.31 0.29 -1.07 -0.55 8.60 6.95 2a3sA12 GLU 89 HA -0.29 -0.03 0.36 -0.75 4.29 3.57 2a3sA12 GLU 89 HB2 -0.18 0.15 0.20 -0.04 2.09 2.22 2a3sA12 GLU 89 HB3 -0.17 -0.06 0.15 -0.04 1.99 1.86 2a3sA12 GLU 89 HG2 -0.09 -0.04 -0.01 -0.04 2.34 2.16 2a3sA12 GLU 89 HG3 -0.10 -0.04 0.06 -0.04 2.34 2.21 2a3sA12 GLN 90 H -0.23 0.35 0.03 -0.55 8.47 8.07 2a3sA12 GLN 90 HA -0.08 0.13 0.39 -0.75 4.36 4.05 2a3sA12 GLN 90 HB2 -0.07 -0.07 0.12 -0.04 2.15 2.08 2a3sA12 GLN 90 HB3 -0.12 -0.03 0.08 -0.04 2.02 1.91 2a3sA12 GLN 90 HG2 -0.27 0.41 0.12 -0.04 2.40 2.61 2a3sA12 GLN 90 HG3 -0.14 -0.17 -0.20 -0.04 2.39 1.84 2a3sA12 GLN 90 HE21 -0.39 0.14 0.03 -0.04 6.97 6.71 2a3sA12 GLN 90 HE22 -0.30 -0.05 -0.03 -0.04 7.69 7.26 2a3sA12 ALA 91 H -0.28 0.20 -1.10 -0.55 8.40 6.67 2a3sA12 ALA 91 HA -0.16 -0.07 0.43 -0.75 4.34 3.79 2a3sA12 ALA 91 HB3 -0.23 -0.02 0.02 -0.04 1.41 1.13 2a3sA12 PHE 92 H -0.41 0.47 0.10 -0.55 8.34 7.95 2a3sA12 PHE 92 HA 0.00 -0.03 0.31 -0.75 4.62 4.15 2a3sA12 PHE 92 HB2 -0.00 0.00 0.10 -0.04 3.15 3.21 2a3sA12 PHE 92 HB3 0.01 -0.03 -0.00 -0.04 3.06 3.00 2a3sA12 PHE 92 HD2 -0.02 -0.04 -0.06 -0.04 7.28 7.12 2a3sA12 PHE 92 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.22 2a3sA12 PHE 92 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.20 2a3sA12 ARG 93 H 0.10 0.23 -0.19 -0.55 8.46 8.05 2a3sA12 ARG 93 HA 0.13 0.06 0.67 -0.75 4.34 4.44 2a3sA12 ARG 93 HB2 0.08 -0.04 0.02 -0.04 1.90 1.91 2a3sA12 ARG 93 HB3 0.04 0.12 -0.08 -0.04 1.80 1.84 2a3sA12 ARG 93 HG2 0.05 -0.02 -0.04 -0.04 1.67 1.61 2a3sA12 ARG 93 HG3 0.07 -0.07 0.09 -0.04 1.67 1.72 2a3sA12 ARG 93 HD2 0.10 0.02 -0.14 -0.04 3.22 3.16 2a3sA12 ARG 93 HD3 0.06 -0.08 -0.06 -0.04 3.22 3.10 2a3sA12 LYS 94 H 0.11 0.01 0.10 -0.55 8.42 8.08 2a3sA12 LYS 94 HA 0.15 0.13 0.37 -0.75 4.32 4.21 2a3sA12 LYS 94 HB2 0.07 -0.10 0.03 -0.04 1.87 1.83 2a3sA12 LYS 94 HB3 0.09 0.19 0.14 -0.04 1.79 2.17 2a3sA12 LYS 94 HG2 0.17 -0.09 0.03 -0.04 1.46 1.53 2a3sA12 LYS 94 HG3 0.15 -0.01 0.10 -0.04 1.46 1.65 2a3sA12 LYS 94 HD2 0.05 0.01 -0.01 -0.04 1.69 1.69 2a3sA12 LYS 94 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 2a3sA12 LYS 94 HE2 0.07 0.04 0.03 -0.04 2.99 3.10 2a3sA12 LYS 94 HE3 0.06 -0.03 0.04 -0.04 2.99 3.01 2a3sA12 ARG 95 H 0.06 0.21 0.22 -0.55 8.46 8.41 2a3sA12 ARG 95 HA 0.00 0.02 0.42 -0.75 4.34 4.02 2a3sA12 ARG 95 HB2 0.01 -0.03 0.09 -0.04 1.90 1.92 2a3sA12 ARG 95 HB3 0.01 -0.05 0.18 -0.04 1.80 1.90 2a3sA12 ARG 95 HG2 0.04 -0.05 0.13 -0.04 1.67 1.76 2a3sA12 ARG 95 HG3 0.04 0.10 0.23 -0.04 1.67 1.99 2a3sA12 ARG 95 HD2 0.03 -0.12 0.04 -0.04 3.22 3.12 2a3sA12 ARG 95 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2a3sA12 ARG 96 H 0.01 0.28 0.17 -0.55 8.46 8.37 2a3sA12 ARG 96 HA 0.01 0.01 0.45 -0.75 4.34 4.06 2a3sA12 ARG 96 HB2 0.02 0.18 -0.04 -0.04 1.90 2.02 2a3sA12 ARG 96 HB3 0.02 -0.04 -0.12 -0.04 1.80 1.62 2a3sA12 ARG 96 HG2 0.01 -0.07 -0.08 -0.04 1.67 1.49 2a3sA12 ARG 96 HG3 0.01 -0.03 -0.19 -0.04 1.67 1.42 2a3sA12 ARG 96 HD2 0.01 0.08 -0.01 -0.04 3.22 3.26 2a3sA12 ARG 96 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.11 2a3sA12 GLN 97 H 0.02 0.19 0.13 -0.55 8.47 8.26 2a3sA12 GLN 97 HA 0.01 0.17 0.84 -0.75 4.36 4.61 2a3sA12 GLN 97 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 2a3sA12 GLN 97 HB3 0.01 0.02 -0.10 -0.04 2.02 1.92 2a3sA12 GLN 97 HG2 0.01 -0.07 0.13 -0.04 2.40 2.43 2a3sA12 GLN 97 HG3 0.01 0.01 0.02 -0.04 2.39 2.38 2a3sA12 GLN 97 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 2a3sA12 GLN 97 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 2a3sA12 ARG 98 H 0.00 0.13 0.14 -0.55 8.46 8.18 2a3sA12 ARG 98 HA -0.00 0.18 0.86 -0.75 4.34 4.62 2a3sA12 ARG 98 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.95 2a3sA12 ARG 98 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 2a3sA12 ARG 98 HG2 -0.02 0.04 0.01 -0.04 1.67 1.67 2a3sA12 ARG 98 HG3 -0.02 0.03 -0.13 -0.04 1.67 1.51 2a3sA12 ARG 98 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 2a3sA12 ARG 98 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2a3sA12 GLY 99 H 0.01 0.20 0.11 -0.55 8.43 8.21 2a3sA12 GLY 99 HA2 0.02 0.18 0.86 -0.51 4.01 4.56 2a3sA12 GLY 99 HA3 0.03 0.04 0.28 -0.51 4.01 3.84 2a3sA12 VAL 100 H 0.03 0.13 0.15 -0.55 8.24 8.00 2a3sA12 VAL 100 HA 0.03 0.17 0.84 -0.75 4.13 4.42 2a3sA12 VAL 100 HB 0.02 0.03 0.01 -0.04 2.12 2.14 2a3sA12 VAL 100 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 2a3sA12 VAL 100 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.86 2a3sA12 SER 101 H 0.05 0.13 0.06 -0.55 8.46 8.15 2a3sA12 SER 101 HA 0.12 0.24 0.60 -0.75 4.49 4.70 2a3sA12 SER 101 HB2 0.17 0.04 -0.02 -0.04 3.95 4.10 2a3sA12 SER 101 HB3 0.12 -0.01 0.08 -0.04 3.93 4.08