============================================================================= 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 7.702 84.983 -16.057 -99.200 -91.000 PHE 58 1.000 39.372 84.201 -25.017 -99.200 -91.000 HIS 75 0.900 39.299 74.233 -19.583 -99.200 -91.000 PHE 93 1.000 28.525 95.975 -0.186 -99.200 -91.000 PHE 105 1.000 35.942 76.740 -13.694 -99.200 -91.000 TYR 114 0.840 24.870 75.089 -9.291 -99.200 -91.000 TRP 116 1.040 20.945 69.984 -6.371 -99.200 -91.000 TRP6 116 1.020 18.671 69.618 -5.917 -99.200 -91.000 PHE 131 1.000 22.891 79.764 -10.664 -99.200 -91.000 PHE 139 1.000 34.765 70.817 -27.059 -99.200 -91.000 PHE 140 1.000 28.672 70.531 -23.148 -99.200 -91.000 TYR 168 0.840 13.158 91.668 -34.928 -99.200 -91.000 TYR 174 0.840 8.372 84.778 -36.360 -99.200 -91.000 TYR 179 0.840 9.828 74.711 -25.978 -99.200 -91.000 PHE 195 1.000 14.244 76.146 -29.029 -99.200 -91.000 HIS 201 0.900 14.727 68.582 -18.577 -99.200 -91.000 PHE 208 1.000 14.886 90.901 -21.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1fB1 LEU 1 HA -0.00 -0.03 0.16 -0.75 4.35 3.72 2a1fB1 LEU 1 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.60 2a1fB1 LEU 1 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 2a1fB1 LEU 1 HG -0.01 0.00 -0.05 -0.04 1.64 1.55 2a1fB1 LEU 1 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2a1fB1 LEU 1 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2a1fB1 SER 2 H -0.01 0.03 0.07 -0.55 8.46 8.00 2a1fB1 SER 2 HA -0.01 -0.07 0.54 -0.75 4.49 4.19 2a1fB1 SER 2 HB2 -0.02 0.33 0.11 -0.04 3.95 4.33 2a1fB1 SER 2 HB3 -0.01 -0.13 0.14 -0.04 3.93 3.89 2a1fB1 GLN 3 H -0.02 -0.00 0.22 -0.55 8.47 8.12 2a1fB1 GLN 3 HA -0.01 0.18 0.71 -0.75 4.36 4.48 2a1fB1 GLN 3 HB2 -0.02 -0.07 0.05 -0.04 2.15 2.07 2a1fB1 GLN 3 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 2a1fB1 GLN 3 HG2 -0.01 0.13 0.02 -0.04 2.40 2.50 2a1fB1 GLN 3 HG3 -0.01 -0.10 0.07 -0.04 2.39 2.31 2a1fB1 GLN 3 HE21 -0.01 -0.03 0.03 -0.04 6.97 6.92 2a1fB1 GLN 3 HE22 -0.01 -0.06 0.03 -0.04 7.69 7.60 2a1fB1 PRO 4 HA -0.03 0.17 0.49 -0.51 4.44 4.56 2a1fB1 PRO 4 HB2 0.00 0.05 0.04 -0.04 2.28 2.34 2a1fB1 PRO 4 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2a1fB1 PRO 4 HG2 0.01 0.21 0.10 -0.04 2.03 2.30 2a1fB1 PRO 4 HG3 0.00 -0.00 0.07 -0.04 2.03 2.06 2a1fB1 PRO 4 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2a1fB1 PRO 4 HD3 -0.01 0.13 0.26 -0.04 3.65 3.99 2a1fB1 ILE 5 H -0.15 0.70 0.36 -0.55 8.25 8.61 2a1fB1 ILE 5 HA -0.15 0.17 0.83 -0.75 4.18 4.28 2a1fB1 ILE 5 HB -0.34 -0.08 0.09 -0.04 1.89 1.52 2a1fB1 ILE 5 HG12 -0.34 0.09 -0.26 -0.04 1.49 0.94 2a1fB1 ILE 5 HG13 -1.31 -0.02 -0.24 -0.04 1.21 -0.40 2a1fB1 ILE 5 HG23 -0.14 0.00 -0.21 -0.04 0.93 0.54 2a1fB1 ILE 5 HD13 -0.35 -0.02 -0.22 -0.04 0.88 0.25 2a1fB1 TYR 6 H -0.01 0.25 -0.07 -0.55 8.29 7.91 2a1fB1 TYR 6 HA 0.00 0.13 0.81 -0.75 4.56 4.74 2a1fB1 TYR 6 HB2 -0.01 0.01 -0.08 -0.04 3.06 2.95 2a1fB1 TYR 6 HB3 0.00 -0.06 -0.11 -0.04 2.98 2.77 2a1fB1 TYR 6 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 2a1fB1 TYR 6 HE2 -0.03 0.11 -0.10 -0.04 6.85 6.79 2a1fB1 LYS 7 H 0.13 0.10 0.16 -0.55 8.42 8.26 2a1fB1 LYS 7 HA 0.05 0.24 0.77 -0.75 4.32 4.63 2a1fB1 LYS 7 HB2 0.06 -0.04 0.17 -0.04 1.87 2.02 2a1fB1 LYS 7 HB3 0.04 0.04 0.05 -0.04 1.79 1.88 2a1fB1 LYS 7 HG2 0.03 0.08 0.03 -0.04 1.46 1.56 2a1fB1 LYS 7 HG3 0.04 -0.02 -0.07 -0.04 1.46 1.37 2a1fB1 LYS 7 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 2a1fB1 LYS 7 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 2a1fB1 LYS 7 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 2a1fB1 LYS 7 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2a1fB1 ARG 8 H 0.08 0.07 0.16 -0.55 8.46 8.22 2a1fB1 ARG 8 HA 0.04 0.32 0.99 -0.75 4.34 4.93 2a1fB1 ARG 8 HB2 0.05 0.05 -0.10 -0.04 1.90 1.85 2a1fB1 ARG 8 HB3 0.05 -0.09 0.19 -0.04 1.80 1.90 2a1fB1 ARG 8 HG2 0.05 -0.10 -0.22 -0.04 1.67 1.36 2a1fB1 ARG 8 HG3 0.05 0.03 -0.02 -0.04 1.67 1.69 2a1fB1 ARG 8 HD2 0.06 0.23 -0.21 -0.04 3.22 3.26 2a1fB1 ARG 8 HD3 0.08 -0.01 -0.15 -0.04 3.22 3.10 2a1fB1 ILE 9 H 0.01 0.72 0.34 -0.55 8.25 8.77 2a1fB1 ILE 9 HA -0.10 0.13 1.00 -0.75 4.18 4.46 2a1fB1 ILE 9 HB -0.11 -0.05 -0.05 -0.04 1.89 1.64 2a1fB1 ILE 9 HG12 -0.00 0.17 0.01 -0.04 1.49 1.62 2a1fB1 ILE 9 HG13 -0.01 -0.07 -0.24 -0.04 1.21 0.85 2a1fB1 ILE 9 HG23 -0.10 0.01 -0.25 -0.04 0.93 0.56 2a1fB1 ILE 9 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.69 2a1fB1 LEU 10 H -0.04 0.59 0.32 -0.55 8.37 8.69 2a1fB1 LEU 10 HA 0.05 0.27 0.78 -0.75 4.35 4.71 2a1fB1 LEU 10 HB2 0.08 0.05 -0.01 -0.04 1.64 1.72 2a1fB1 LEU 10 HB3 0.04 -0.01 0.19 -0.04 1.64 1.81 2a1fB1 LEU 10 HG 0.12 0.03 -0.21 -0.04 1.64 1.54 2a1fB1 LEU 10 HD13 0.21 0.01 -0.18 -0.04 0.93 0.92 2a1fB1 LEU 10 HD23 0.07 -0.03 -0.27 -0.04 0.89 0.62 2a1fB1 LEU 11 H 0.04 0.75 0.27 -0.55 8.37 8.88 2a1fB1 LEU 11 HA 0.08 0.19 0.89 -0.75 4.35 4.76 2a1fB1 LEU 11 HB2 0.05 0.03 0.01 -0.04 1.64 1.68 2a1fB1 LEU 11 HB3 0.04 0.06 0.21 -0.04 1.64 1.92 2a1fB1 LEU 11 HG 0.09 -0.08 -0.25 -0.04 1.64 1.36 2a1fB1 LEU 11 HD13 0.25 0.03 -0.05 -0.04 0.93 1.13 2a1fB1 LEU 11 HD23 0.08 0.00 -0.08 -0.04 0.89 0.85 2a1fB1 LYS 12 H 0.09 0.58 0.27 -0.55 8.42 8.80 2a1fB1 LYS 12 HA 0.06 0.18 0.95 -0.75 4.32 4.76 2a1fB1 LYS 12 HB2 0.06 -0.02 0.04 -0.04 1.87 1.91 2a1fB1 LYS 12 HB3 0.06 0.02 0.21 -0.04 1.79 2.04 2a1fB1 LYS 12 HG2 0.04 0.09 -0.14 -0.04 1.46 1.40 2a1fB1 LYS 12 HG3 0.05 -0.09 -0.14 -0.04 1.46 1.24 2a1fB1 LYS 12 HD2 0.04 0.02 -0.08 -0.04 1.69 1.63 2a1fB1 LYS 12 HD3 0.03 0.05 -0.33 -0.04 1.68 1.40 2a1fB1 LYS 12 HE2 0.02 -0.06 -0.38 -0.04 2.99 2.54 2a1fB1 LYS 12 HE3 0.04 -0.13 -0.24 -0.04 2.99 2.61 2a1fB1 LEU 13 H 0.04 0.75 0.38 -0.55 8.37 8.99 2a1fB1 LEU 13 HA 0.00 0.16 0.95 -0.75 4.35 4.72 2a1fB1 LEU 13 HB2 0.02 -0.03 0.08 -0.04 1.64 1.67 2a1fB1 LEU 13 HB3 0.01 0.04 -0.01 -0.04 1.64 1.63 2a1fB1 LEU 13 HG 0.05 0.02 -0.32 -0.04 1.64 1.34 2a1fB1 LEU 13 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2a1fB1 LEU 13 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 2a1fB1 SER 14 H -0.01 0.28 0.11 -0.55 8.46 8.30 2a1fB1 SER 14 HA 0.02 -0.02 0.72 -0.75 4.49 4.45 2a1fB1 SER 14 HB2 0.01 -0.09 0.14 -0.04 3.95 3.96 2a1fB1 SER 14 HB3 -0.00 0.19 0.14 -0.04 3.93 4.21 2a1fB1 GLY 15 H 0.02 -0.08 0.10 -0.55 8.43 7.92 2a1fB1 GLY 15 HA2 0.02 0.31 0.30 -0.51 4.01 4.13 2a1fB1 GLY 15 HA3 0.02 -0.22 0.06 -0.51 4.01 3.36 2a1fB1 GLU 16 H 0.01 -0.03 -0.30 -0.55 8.60 7.72 2a1fB1 GLU 16 HA 0.00 0.12 0.28 -0.75 4.29 3.95 2a1fB1 GLU 16 HB2 -0.01 -0.07 -0.05 -0.04 2.09 1.92 2a1fB1 GLU 16 HB3 -0.01 0.15 -0.07 -0.04 1.99 2.02 2a1fB1 GLU 16 HG2 -0.01 0.11 -0.05 -0.04 2.34 2.34 2a1fB1 GLU 16 HG3 -0.00 0.10 -0.16 -0.04 2.34 2.24 2a1fB1 ALA 17 H -0.00 0.24 -0.48 -0.55 8.40 7.62 2a1fB1 ALA 17 HA -0.01 0.09 0.34 -0.75 4.34 4.00 2a1fB1 ALA 17 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.35 2a1fB1 LEU 18 H 0.01 0.33 -0.43 -0.55 8.37 7.73 2a1fB1 LEU 18 HA 0.01 0.16 0.64 -0.75 4.35 4.40 2a1fB1 LEU 18 HB2 0.01 0.09 -0.00 -0.04 1.64 1.70 2a1fB1 LEU 18 HB3 0.01 -0.08 0.07 -0.04 1.64 1.60 2a1fB1 LEU 18 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 2a1fB1 LEU 18 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 2a1fB1 LEU 18 HD23 0.01 0.00 -0.23 -0.04 0.89 0.64 2a1fB1 GLN 19 H 0.00 0.19 -0.24 -0.55 8.47 7.88 2a1fB1 GLN 19 HA 0.01 0.12 0.17 -0.75 4.36 3.90 2a1fB1 GLN 19 HB2 -0.00 0.18 0.02 -0.04 2.15 2.31 2a1fB1 GLN 19 HB3 0.00 -0.05 -0.28 -0.04 2.02 1.65 2a1fB1 GLN 19 HG2 0.01 -0.04 -0.25 -0.04 2.40 2.08 2a1fB1 GLN 19 HG3 0.01 -0.10 -0.06 -0.04 2.39 2.20 2a1fB1 GLN 19 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 2a1fB1 GLN 19 HE22 -0.00 0.10 -0.07 -0.04 7.69 7.67 2a1fB1 GLY 20 H 0.01 0.20 0.01 -0.55 8.43 8.10 2a1fB1 GLY 20 HA2 0.00 0.18 0.47 -0.51 4.01 4.15 2a1fB1 GLY 20 HA3 0.00 -0.03 0.35 -0.51 4.01 3.83 2a1fB1 GLU 21 H 0.00 0.15 0.15 -0.55 8.60 8.36 2a1fB1 GLU 21 HA -0.00 0.15 0.48 -0.75 4.29 4.16 2a1fB1 GLU 21 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 2a1fB1 GLU 21 HB3 0.00 0.05 0.15 -0.04 1.99 2.15 2a1fB1 GLU 21 HG2 0.00 0.02 0.11 -0.04 2.34 2.43 2a1fB1 GLU 21 HG3 0.00 -0.28 0.14 -0.04 2.34 2.16 2a1fB1 ASP 22 H 0.00 0.03 -0.17 -0.55 8.40 7.71 2a1fB1 ASP 22 HA -0.00 0.14 0.34 -0.75 4.63 4.36 2a1fB1 ASP 22 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 2a1fB1 ASP 22 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 2a1fB1 GLY 23 H 0.00 0.39 -0.97 -0.55 8.43 7.31 2a1fB1 GLY 23 HA2 -0.00 0.12 0.16 -0.51 4.01 3.77 2a1fB1 GLY 23 HA3 -0.00 0.02 0.06 -0.51 4.01 3.58 2a1fB1 LEU 24 H 0.00 -0.01 -0.23 -0.55 8.37 7.59 2a1fB1 LEU 24 HA 0.01 0.15 0.69 -0.75 4.35 4.45 2a1fB1 LEU 24 HB2 0.00 0.14 -0.41 -0.04 1.64 1.33 2a1fB1 LEU 24 HB3 0.01 -0.05 -0.14 -0.04 1.64 1.41 2a1fB1 LEU 24 HG 0.01 0.08 0.25 -0.04 1.64 1.94 2a1fB1 LEU 24 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 2a1fB1 LEU 24 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 2a1fB1 GLY 25 H 0.02 0.41 0.18 -0.55 8.43 8.48 2a1fB1 GLY 25 HA2 0.02 0.05 0.24 -0.51 4.01 3.81 2a1fB1 GLY 25 HA3 0.02 0.02 0.35 -0.51 4.01 3.88 2a1fB1 ILE 26 H 0.01 0.22 0.15 -0.55 8.25 8.08 2a1fB1 ILE 26 HA 0.01 0.22 0.69 -0.75 4.18 4.35 2a1fB1 ILE 26 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 2a1fB1 ILE 26 HG12 0.02 0.05 -0.16 -0.04 1.49 1.35 2a1fB1 ILE 26 HG13 0.02 -0.13 -0.49 -0.04 1.21 0.57 2a1fB1 ILE 26 HG23 0.02 -0.00 -0.26 -0.04 0.93 0.64 2a1fB1 ILE 26 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 2a1fB1 ASP 27 H 0.01 0.91 0.22 -0.55 8.40 9.00 2a1fB1 ASP 27 HA 0.01 0.16 0.81 -0.75 4.63 4.85 2a1fB1 ASP 27 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.66 2a1fB1 ASP 27 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 2a1fB1 PRO 28 HA 0.02 0.10 0.34 -0.51 4.44 4.39 2a1fB1 PRO 28 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 2a1fB1 PRO 28 HB3 0.02 0.09 0.08 -0.04 2.02 2.17 2a1fB1 PRO 28 HG2 0.01 0.05 0.11 -0.04 2.03 2.17 2a1fB1 PRO 28 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 2a1fB1 PRO 28 HD2 0.01 0.02 0.26 -0.04 3.68 3.93 2a1fB1 PRO 28 HD3 0.01 0.36 0.39 -0.04 3.65 4.37 2a1fB1 ALA 29 H 0.01 0.12 -0.16 -0.55 8.40 7.83 2a1fB1 ALA 29 HA 0.01 0.13 0.43 -0.75 4.34 4.17 2a1fB1 ALA 29 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2a1fB1 ILE 30 H 0.01 0.08 -0.21 -0.55 8.25 7.57 2a1fB1 ILE 30 HA 0.01 0.09 0.47 -0.75 4.18 4.00 2a1fB1 ILE 30 HB 0.01 0.10 0.09 -0.04 1.89 2.05 2a1fB1 ILE 30 HG12 0.01 0.03 0.01 -0.04 1.49 1.50 2a1fB1 ILE 30 HG13 0.01 -0.19 0.00 -0.04 1.21 1.00 2a1fB1 ILE 30 HG23 0.01 0.04 -0.07 -0.04 0.93 0.88 2a1fB1 ILE 30 HD13 0.00 0.00 -0.15 -0.04 0.88 0.69 2a1fB1 LEU 31 H 0.01 0.40 -0.24 -0.55 8.37 8.00 2a1fB1 LEU 31 HA 0.02 0.04 0.33 -0.75 4.35 3.98 2a1fB1 LEU 31 HB2 0.02 0.02 0.01 -0.04 1.64 1.64 2a1fB1 LEU 31 HB3 0.02 0.09 0.08 -0.04 1.64 1.79 2a1fB1 LEU 31 HG 0.02 0.02 -0.19 -0.04 1.64 1.46 2a1fB1 LEU 31 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 2a1fB1 LEU 31 HD23 0.02 -0.00 -0.22 -0.04 0.89 0.64 2a1fB1 ASP 32 H 0.02 0.51 -0.11 -0.55 8.40 8.26 2a1fB1 ASP 32 HA 0.02 0.07 0.43 -0.75 4.63 4.40 2a1fB1 ASP 32 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2a1fB1 ASP 32 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 2a1fB1 ARG 33 H 0.01 0.41 -0.27 -0.55 8.46 8.07 2a1fB1 ARG 33 HA 0.01 0.03 0.50 -0.75 4.34 4.13 2a1fB1 ARG 33 HB2 0.01 0.17 0.20 -0.04 1.90 2.25 2a1fB1 ARG 33 HB3 0.02 0.12 0.17 -0.04 1.80 2.07 2a1fB1 ARG 33 HG2 0.02 -0.04 0.07 -0.04 1.67 1.68 2a1fB1 ARG 33 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 2a1fB1 ARG 33 HD2 0.03 -0.05 -0.22 -0.04 3.22 2.94 2a1fB1 ARG 33 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.13 2a1fB1 MET 34 H 0.02 0.55 -0.11 -0.55 8.47 8.39 2a1fB1 MET 34 HA 0.03 -0.04 0.39 -0.75 4.52 4.15 2a1fB1 MET 34 HB2 0.02 0.13 0.11 -0.04 2.15 2.37 2a1fB1 MET 34 HB3 0.03 -0.06 -0.05 -0.04 2.03 1.91 2a1fB1 MET 34 HG2 0.04 -0.06 0.00 -0.04 2.63 2.57 2a1fB1 MET 34 HG3 0.02 0.20 0.06 -0.04 2.56 2.80 2a1fB1 MET 34 HE3 0.01 0.05 -0.13 -0.04 2.10 1.99 2a1fB1 ALA 35 H 0.02 0.45 -0.27 -0.55 8.40 8.05 2a1fB1 ALA 35 HA 0.02 0.00 0.48 -0.75 4.34 4.09 2a1fB1 ALA 35 HB3 0.02 0.03 -0.02 -0.04 1.41 1.39 2a1fB1 VAL 36 H 0.01 0.53 -0.13 -0.55 8.24 8.10 2a1fB1 VAL 36 HA 0.00 0.08 0.51 -0.75 4.13 3.98 2a1fB1 VAL 36 HB 0.01 0.14 0.22 -0.04 2.12 2.45 2a1fB1 VAL 36 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 2a1fB1 VAL 36 HG23 0.00 0.05 0.08 -0.04 0.95 1.04 2a1fB1 GLU 37 H 0.02 0.45 -0.11 -0.55 8.60 8.42 2a1fB1 GLU 37 HA 0.02 0.04 0.45 -0.75 4.29 4.05 2a1fB1 GLU 37 HB2 0.04 0.13 0.10 -0.04 2.09 2.32 2a1fB1 GLU 37 HB3 0.04 -0.09 -0.05 -0.04 1.99 1.85 2a1fB1 GLU 37 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 2a1fB1 GLU 37 HG3 0.03 0.17 0.03 -0.04 2.34 2.54 2a1fB1 ILE 38 H 0.02 0.49 -0.21 -0.55 8.25 8.00 2a1fB1 ILE 38 HA 0.02 0.01 0.55 -0.75 4.18 4.00 2a1fB1 ILE 38 HB 0.01 0.13 0.13 -0.04 1.89 2.12 2a1fB1 ILE 38 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.37 2a1fB1 ILE 38 HG13 0.03 0.11 0.02 -0.04 1.21 1.32 2a1fB1 ILE 38 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 2a1fB1 ILE 38 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 2a1fB1 LYS 39 H 0.01 0.51 -0.15 -0.55 8.42 8.23 2a1fB1 LYS 39 HA -0.00 0.02 0.39 -0.75 4.32 3.97 2a1fB1 LYS 39 HB2 -0.01 0.06 0.13 -0.04 1.87 2.01 2a1fB1 LYS 39 HB3 -0.00 0.12 0.20 -0.04 1.79 2.07 2a1fB1 LYS 39 HG2 -0.01 -0.06 -0.20 -0.04 1.46 1.15 2a1fB1 LYS 39 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 2a1fB1 LYS 39 HD2 -0.02 0.08 0.04 -0.04 1.69 1.75 2a1fB1 LYS 39 HD3 -0.01 -0.10 0.02 -0.04 1.68 1.54 2a1fB1 LYS 39 HE2 -0.02 -0.11 0.02 -0.04 2.99 2.84 2a1fB1 LYS 39 HE3 -0.03 0.18 0.02 -0.04 2.99 3.12 2a1fB1 GLU 40 H 0.01 0.39 -0.24 -0.55 8.60 8.21 2a1fB1 GLU 40 HA 0.00 0.07 0.66 -0.75 4.29 4.27 2a1fB1 GLU 40 HB2 0.00 0.00 0.07 -0.04 2.09 2.12 2a1fB1 GLU 40 HB3 0.00 -0.01 0.08 -0.04 1.99 2.03 2a1fB1 GLU 40 HG2 0.01 0.14 0.16 -0.04 2.34 2.62 2a1fB1 GLU 40 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 2a1fB1 LEU 41 H 0.01 0.32 -0.28 -0.55 8.37 7.87 2a1fB1 LEU 41 HA 0.01 0.05 0.55 -0.75 4.35 4.21 2a1fB1 LEU 41 HB2 0.01 0.12 0.11 -0.04 1.64 1.84 2a1fB1 LEU 41 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.53 2a1fB1 LEU 41 HG 0.01 0.21 0.08 -0.04 1.64 1.91 2a1fB1 LEU 41 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.77 2a1fB1 LEU 41 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.71 2a1fB1 VAL 42 H 0.00 0.49 -0.04 -0.55 8.24 8.15 2a1fB1 VAL 42 HA 0.00 0.23 0.47 -0.75 4.13 4.09 2a1fB1 VAL 42 HB -0.00 0.04 0.19 -0.04 2.12 2.31 2a1fB1 VAL 42 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.89 2a1fB1 VAL 42 HG23 -0.00 0.01 0.02 -0.04 0.95 0.93 2a1fB1 GLU 43 H 0.00 0.60 -0.09 -0.55 8.60 8.56 2a1fB1 GLU 43 HA -0.00 0.02 0.45 -0.75 4.29 4.00 2a1fB1 GLU 43 HB2 -0.00 0.03 0.17 -0.04 2.09 2.25 2a1fB1 GLU 43 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.96 2a1fB1 GLU 43 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 2a1fB1 GLU 43 HG3 -0.01 0.13 0.08 -0.04 2.34 2.50 2a1fB1 MET 44 H 0.00 0.31 -0.49 -0.55 8.47 7.75 2a1fB1 MET 44 HA 0.00 0.09 0.78 -0.75 4.52 4.64 2a1fB1 MET 44 HB2 0.01 0.07 0.12 -0.04 2.15 2.30 2a1fB1 MET 44 HB3 0.00 -0.06 0.21 -0.04 2.03 2.14 2a1fB1 MET 44 HG2 0.00 -0.06 -0.00 -0.04 2.63 2.52 2a1fB1 MET 44 HG3 0.00 0.39 0.13 -0.04 2.56 3.04 2a1fB1 MET 44 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.98 2a1fB1 GLY 45 H 0.00 0.52 -0.34 -0.55 8.43 8.07 2a1fB1 GLY 45 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2a1fB1 GLY 45 HA3 0.01 0.02 0.56 -0.51 4.01 4.09 2a1fB1 VAL 46 H 0.01 0.39 -0.10 -0.55 8.24 8.00 2a1fB1 VAL 46 HA 0.03 0.16 0.55 -0.75 4.13 4.12 2a1fB1 VAL 46 HB 0.02 -0.10 -0.14 -0.04 2.12 1.85 2a1fB1 VAL 46 HG13 0.05 -0.02 -0.30 -0.04 0.97 0.66 2a1fB1 VAL 46 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 2a1fB1 GLU 47 H 0.03 0.62 0.33 -0.55 8.60 9.03 2a1fB1 GLU 47 HA 0.01 0.13 0.74 -0.75 4.29 4.41 2a1fB1 GLU 47 HB2 0.03 -0.07 0.30 -0.04 2.09 2.31 2a1fB1 GLU 47 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 2a1fB1 GLU 47 HG2 0.01 0.18 0.08 -0.04 2.34 2.57 2a1fB1 GLU 47 HG3 0.02 0.12 0.05 -0.04 2.34 2.49 2a1fB1 VAL 48 H -0.00 0.29 0.08 -0.55 8.24 8.06 2a1fB1 VAL 48 HA 0.00 0.14 0.94 -0.75 4.13 4.46 2a1fB1 VAL 48 HB -0.01 -0.01 0.05 -0.04 2.12 2.12 2a1fB1 VAL 48 HG13 -0.00 -0.04 -0.19 -0.04 0.97 0.69 2a1fB1 VAL 48 HG23 0.01 0.06 -0.28 -0.04 0.95 0.70 2a1fB1 SER 49 H 0.01 0.56 0.34 -0.55 8.46 8.83 2a1fB1 SER 49 HA -0.15 0.24 0.85 -0.75 4.49 4.67 2a1fB1 SER 49 HB2 -0.14 -0.04 0.07 -0.04 3.95 3.80 2a1fB1 SER 49 HB3 0.01 0.03 0.07 -0.04 3.93 4.01 2a1fB1 VAL 50 H -0.22 0.68 0.36 -0.55 8.24 8.51 2a1fB1 VAL 50 HA 0.02 0.26 0.97 -0.75 4.13 4.63 2a1fB1 VAL 50 HB -0.06 -0.07 0.08 -0.04 2.12 2.02 2a1fB1 VAL 50 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.81 2a1fB1 VAL 50 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.60 2a1fB1 VAL 51 H 0.08 0.38 0.16 -0.55 8.24 8.30 2a1fB1 VAL 51 HA 0.11 0.29 0.94 -0.75 4.13 4.72 2a1fB1 VAL 51 HB 0.08 -0.05 0.10 -0.04 2.12 2.21 2a1fB1 VAL 51 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.77 2a1fB1 VAL 51 HG23 0.19 0.01 -0.12 -0.04 0.95 0.98 2a1fB1 LEU 52 H 0.04 0.39 0.23 -0.55 8.37 8.48 2a1fB1 LEU 52 HA 0.03 0.29 1.14 -0.75 4.35 5.06 2a1fB1 LEU 52 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 2a1fB1 LEU 52 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 2a1fB1 LEU 52 HG 0.02 -0.05 -0.38 -0.04 1.64 1.19 2a1fB1 LEU 52 HD13 0.01 0.00 -0.22 -0.04 0.93 0.68 2a1fB1 LEU 52 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2a1fB1 GLY 53 H 0.03 0.55 0.30 -0.55 8.43 8.76 2a1fB1 GLY 53 HA2 0.04 0.13 0.76 -0.51 4.01 4.43 2a1fB1 GLY 53 HA3 0.03 -0.20 0.53 -0.51 4.01 3.86 2a1fB1 GLY 54 H 0.05 0.07 0.26 -0.55 8.43 8.27 2a1fB1 GLY 54 HA2 0.05 0.32 0.78 -0.51 4.01 4.66 2a1fB1 GLY 54 HA3 0.08 0.16 0.31 -0.51 4.01 4.05 2a1fB1 GLY 55 H 0.04 -0.09 0.15 -0.55 8.43 7.98 2a1fB1 GLY 55 HA2 0.02 0.37 0.32 -0.51 4.01 4.22 2a1fB1 GLY 55 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 2a1fB1 ASN 56 H 0.03 -0.02 -0.39 -0.55 8.53 7.60 2a1fB1 ASN 56 HA 0.01 0.18 0.54 -0.75 4.76 4.74 2a1fB1 ASN 56 HB2 0.02 0.25 -0.04 -0.04 2.88 3.06 2a1fB1 ASN 56 HB3 0.01 -0.03 -0.39 -0.04 2.79 2.34 2a1fB1 ASN 56 HD21 0.02 -0.06 -0.17 -0.04 7.03 6.78 2a1fB1 ASN 56 HD22 0.02 0.54 -0.28 -0.04 7.74 7.98 2a1fB1 LEU 57 H 0.06 0.18 -0.19 -0.55 8.37 7.87 2a1fB1 LEU 57 HA 0.06 0.16 0.76 -0.75 4.35 4.58 2a1fB1 LEU 57 HB2 0.08 0.05 0.09 -0.04 1.64 1.83 2a1fB1 LEU 57 HB3 0.08 0.02 -0.00 -0.04 1.64 1.69 2a1fB1 LEU 57 HG 0.04 -0.06 -0.20 -0.04 1.64 1.38 2a1fB1 LEU 57 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 2a1fB1 LEU 57 HD23 0.04 0.02 -0.06 -0.04 0.89 0.85 2a1fB1 PHE 58 H 0.13 0.30 0.11 -0.55 8.34 8.32 2a1fB1 PHE 58 HA 0.01 0.18 0.64 -0.75 4.62 4.70 2a1fB1 PHE 58 HB2 0.02 0.11 -0.15 -0.04 3.15 3.09 2a1fB1 PHE 58 HB3 0.02 -0.07 -0.00 -0.04 3.06 2.97 2a1fB1 PHE 58 HD2 0.01 0.01 -0.09 -0.04 7.28 7.18 2a1fB1 PHE 58 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 2a1fB1 PHE 58 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.20 2a1fB1 ARG 59 H -0.42 0.29 0.06 -0.55 8.46 7.84 2a1fB1 ARG 59 HA -0.33 0.09 0.88 -0.75 4.34 4.22 2a1fB1 ARG 59 HB2 -0.18 0.09 0.12 -0.04 1.90 1.89 2a1fB1 ARG 59 HB3 -0.18 -0.11 0.06 -0.04 1.80 1.53 2a1fB1 ARG 59 HG2 -0.08 0.27 -0.04 -0.04 1.67 1.78 2a1fB1 ARG 59 HG3 -0.08 0.02 0.05 -0.04 1.67 1.63 2a1fB1 ARG 59 HD2 -0.10 -0.12 0.18 -0.04 3.22 3.13 2a1fB1 ARG 59 HD3 -0.08 0.18 0.24 -0.04 3.22 3.52 2a1fB1 GLY 60 H -0.32 0.18 0.09 -0.55 8.43 7.83 2a1fB1 GLY 60 HA2 -0.44 0.12 0.31 -0.51 4.01 3.50 2a1fB1 GLY 60 HA3 -0.09 0.06 0.28 -0.51 4.01 3.75 2a1fB1 ALA 61 H -0.15 0.08 -0.29 -0.55 8.40 7.49 2a1fB1 ALA 61 HA -0.04 0.05 0.21 -0.75 4.34 3.80 2a1fB1 ALA 61 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 2a1fB1 LYS 62 H -0.07 0.15 -0.06 -0.55 8.42 7.89 2a1fB1 LYS 62 HA -0.02 0.10 0.38 -0.75 4.32 4.02 2a1fB1 LYS 62 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 2a1fB1 LYS 62 HB3 -0.01 0.07 0.01 -0.04 1.79 1.82 2a1fB1 LYS 62 HG2 -0.02 0.04 0.04 -0.04 1.46 1.47 2a1fB1 LYS 62 HG3 -0.05 -0.07 0.07 -0.04 1.46 1.38 2a1fB1 LYS 62 HD2 -0.01 0.04 0.01 -0.04 1.69 1.68 2a1fB1 LYS 62 HD3 -0.02 0.03 0.02 -0.04 1.68 1.66 2a1fB1 LYS 62 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.91 2a1fB1 LYS 62 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2a1fB1 LEU 63 H -0.01 0.13 -0.09 -0.55 8.37 7.85 2a1fB1 LEU 63 HA 0.03 0.10 0.51 -0.75 4.35 4.24 2a1fB1 LEU 63 HB2 0.11 0.04 0.12 -0.04 1.64 1.87 2a1fB1 LEU 63 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.64 2a1fB1 LEU 63 HG 0.07 -0.03 0.03 -0.04 1.64 1.67 2a1fB1 LEU 63 HD13 0.24 0.01 -0.00 -0.04 0.93 1.13 2a1fB1 LEU 63 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 2a1fB1 ALA 64 H 0.01 0.64 -0.09 -0.55 8.40 8.41 2a1fB1 ALA 64 HA 0.03 0.08 0.48 -0.75 4.34 4.18 2a1fB1 ALA 64 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 2a1fB1 LYS 65 H 0.00 0.50 -0.10 -0.55 8.42 8.26 2a1fB1 LYS 65 HA 0.00 0.02 0.45 -0.75 4.32 4.04 2a1fB1 LYS 65 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.94 2a1fB1 LYS 65 HB3 -0.00 0.14 0.17 -0.04 1.79 2.06 2a1fB1 LYS 65 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.38 2a1fB1 LYS 65 HG3 -0.00 0.03 -0.08 -0.04 1.46 1.37 2a1fB1 LYS 65 HD2 -0.00 0.00 0.09 -0.04 1.69 1.73 2a1fB1 LYS 65 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2a1fB1 LYS 65 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2a1fB1 LYS 65 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2a1fB1 ALA 66 H 0.01 0.30 -0.25 -0.55 8.40 7.91 2a1fB1 ALA 66 HA 0.01 0.07 0.52 -0.75 4.34 4.19 2a1fB1 ALA 66 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2a1fB1 GLY 67 H 0.02 0.22 -0.44 -0.55 8.43 7.68 2a1fB1 GLY 67 HA2 0.01 0.06 0.19 -0.51 4.01 3.76 2a1fB1 GLY 67 HA3 0.01 0.12 0.61 -0.51 4.01 4.25 2a1fB1 MET 68 H 0.03 0.40 0.09 -0.55 8.47 8.44 2a1fB1 MET 68 HA 0.02 0.01 0.42 -0.75 4.52 4.22 2a1fB1 MET 68 HB2 0.04 0.04 -0.01 -0.04 2.15 2.18 2a1fB1 MET 68 HB3 0.05 -0.05 -0.31 -0.04 2.03 1.68 2a1fB1 MET 68 HG2 0.04 0.05 -0.52 -0.04 2.63 2.17 2a1fB1 MET 68 HG3 0.03 -0.04 -0.04 -0.04 2.56 2.47 2a1fB1 MET 68 HE3 0.05 0.02 -0.05 -0.04 2.10 2.08 2a1fB1 ASN 69 H 0.02 0.12 0.20 -0.55 8.53 8.32 2a1fB1 ASN 69 HA 0.03 0.12 0.49 -0.75 4.76 4.65 2a1fB1 ASN 69 HB2 0.01 0.17 0.20 -0.04 2.88 3.22 2a1fB1 ASN 69 HB3 -0.00 -0.12 0.19 -0.04 2.79 2.82 2a1fB1 ASN 69 HD21 0.03 0.03 0.05 -0.04 7.03 7.10 2a1fB1 ASN 69 HD22 0.02 0.10 0.07 -0.04 7.74 7.89 2a1fB1 ARG 70 H 0.06 0.24 0.21 -0.55 8.46 8.42 2a1fB1 ARG 70 HA 0.04 0.06 0.37 -0.75 4.34 4.06 2a1fB1 ARG 70 HB2 0.10 0.13 0.13 -0.04 1.90 2.22 2a1fB1 ARG 70 HB3 0.23 0.02 0.13 -0.04 1.80 2.14 2a1fB1 ARG 70 HG2 0.40 0.06 -0.01 -0.04 1.67 2.08 2a1fB1 ARG 70 HG3 0.12 -0.09 -0.13 -0.04 1.67 1.54 2a1fB1 ARG 70 HD2 0.07 -0.06 0.05 -0.04 3.22 3.23 2a1fB1 ARG 70 HD3 0.08 0.09 0.02 -0.04 3.22 3.37 2a1fB1 VAL 71 H -0.03 0.14 -0.18 -0.55 8.24 7.62 2a1fB1 VAL 71 HA -0.49 0.04 0.50 -0.75 4.13 3.43 2a1fB1 VAL 71 HB -0.13 -0.02 0.08 -0.04 2.12 2.01 2a1fB1 VAL 71 HG13 -0.41 0.03 -0.06 -0.04 0.97 0.49 2a1fB1 VAL 71 HG23 -0.10 0.02 0.04 -0.04 0.95 0.87 2a1fB1 VAL 72 H -0.10 0.16 -0.22 -0.55 8.24 7.54 2a1fB1 VAL 72 HA -0.09 0.07 0.24 -0.75 4.13 3.59 2a1fB1 VAL 72 HB -0.02 0.13 0.09 -0.04 2.12 2.28 2a1fB1 VAL 72 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 2a1fB1 VAL 72 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 2a1fB1 GLY 73 H -0.02 0.43 -0.20 -0.55 8.43 8.09 2a1fB1 GLY 73 HA2 0.06 0.04 0.44 -0.51 4.01 4.04 2a1fB1 GLY 73 HA3 0.12 0.05 0.25 -0.51 4.01 3.91 2a1fB1 ASP 74 H -0.11 0.58 -0.18 -0.55 8.40 8.14 2a1fB1 ASP 74 HA 0.03 -0.04 0.52 -0.75 4.63 4.38 2a1fB1 ASP 74 HB2 -0.30 0.18 0.22 -0.04 2.71 2.77 2a1fB1 ASP 74 HB3 -0.11 -0.02 0.06 -0.04 2.70 2.59 2a1fB1 HIS 75 H -0.15 0.56 -0.10 -0.55 8.41 8.18 2a1fB1 HIS 75 HA 0.03 0.05 0.54 -0.75 4.63 4.49 2a1fB1 HIS 75 HB2 -0.08 0.12 0.14 -0.04 3.26 3.40 2a1fB1 HIS 75 HB3 -0.09 -0.01 -0.03 -0.04 3.20 3.04 2a1fB1 HIS 75 HD2 -0.08 -0.02 -0.06 -0.04 6.97 6.77 2a1fB1 HIS 75 HE1 -0.04 0.06 0.01 -0.04 7.75 7.73 2a1fB1 MET 76 H -0.06 0.51 -0.15 -0.55 8.47 8.23 2a1fB1 MET 76 HA -0.15 0.06 0.46 -0.75 4.52 4.13 2a1fB1 MET 76 HB2 -0.62 0.10 0.17 -0.04 2.15 1.76 2a1fB1 MET 76 HB3 -0.97 -0.04 -0.01 -0.04 2.03 0.97 2a1fB1 MET 76 HG2 -0.25 -0.01 0.01 -0.04 2.63 2.35 2a1fB1 MET 76 HG3 -0.16 0.14 0.06 -0.04 2.56 2.55 2a1fB1 MET 76 HE3 -0.34 0.00 -0.03 -0.04 2.10 1.69 2a1fB1 GLY 77 H 0.00 0.54 -0.09 -0.55 8.43 8.34 2a1fB1 GLY 77 HA2 0.16 0.02 0.47 -0.51 4.01 4.14 2a1fB1 GLY 77 HA3 0.14 0.02 0.29 -0.51 4.01 3.95 2a1fB1 MET 78 H 0.10 0.48 -0.32 -0.55 8.47 8.18 2a1fB1 MET 78 HA 0.06 -0.09 0.44 -0.75 4.52 4.18 2a1fB1 MET 78 HB2 0.30 0.18 0.19 -0.04 2.15 2.77 2a1fB1 MET 78 HB3 0.24 -0.03 0.02 -0.04 2.03 2.22 2a1fB1 MET 78 HG2 0.05 -0.17 -0.23 -0.04 2.63 2.24 2a1fB1 MET 78 HG3 0.12 0.07 -0.01 -0.04 2.56 2.69 2a1fB1 MET 78 HE3 0.23 -0.04 -0.49 -0.04 2.10 1.76 2a1fB1 LEU 79 H 0.11 0.52 -0.12 -0.55 8.37 8.34 2a1fB1 LEU 79 HA 0.15 0.03 0.45 -0.75 4.35 4.23 2a1fB1 LEU 79 HB2 0.01 0.13 0.13 -0.04 1.64 1.86 2a1fB1 LEU 79 HB3 0.04 -0.02 0.02 -0.04 1.64 1.63 2a1fB1 LEU 79 HG 0.08 0.18 0.10 -0.04 1.64 1.96 2a1fB1 LEU 79 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 2a1fB1 LEU 79 HD23 0.10 -0.01 -0.00 -0.04 0.89 0.93 2a1fB1 ALA 80 H 0.03 0.50 -0.17 -0.55 8.40 8.22 2a1fB1 ALA 80 HA 0.04 0.04 0.55 -0.75 4.34 4.22 2a1fB1 ALA 80 HB3 0.09 0.03 0.15 -0.04 1.41 1.63 2a1fB1 THR 81 H 0.05 0.46 -0.16 -0.55 8.28 8.07 2a1fB1 THR 81 HA 0.03 0.12 0.42 -0.75 4.39 4.21 2a1fB1 THR 81 HB 0.01 0.14 0.20 -0.04 4.32 4.63 2a1fB1 THR 81 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 2a1fB1 VAL 82 H 0.03 0.36 -0.33 -0.55 8.24 7.75 2a1fB1 VAL 82 HA 0.00 0.04 0.49 -0.75 4.13 3.90 2a1fB1 VAL 82 HB 0.04 0.16 0.10 -0.04 2.12 2.39 2a1fB1 VAL 82 HG13 0.03 0.01 -0.09 -0.04 0.97 0.87 2a1fB1 VAL 82 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 2a1fB1 MET 83 H 0.03 0.39 -0.05 -0.55 8.47 8.29 2a1fB1 MET 83 HA 0.02 0.06 0.43 -0.75 4.52 4.28 2a1fB1 MET 83 HB2 0.03 0.10 0.19 -0.04 2.15 2.43 2a1fB1 MET 83 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 2a1fB1 MET 83 HG2 0.02 0.00 0.03 -0.04 2.63 2.64 2a1fB1 MET 83 HG3 0.03 0.13 0.09 -0.04 2.56 2.76 2a1fB1 MET 83 HE3 0.02 0.00 -0.01 -0.04 2.10 2.08 2a1fB1 ASN 84 H 0.03 0.49 -0.16 -0.55 8.53 8.34 2a1fB1 ASN 84 HA 0.02 0.03 0.50 -0.75 4.76 4.56 2a1fB1 ASN 84 HB2 0.02 0.11 0.12 -0.04 2.88 3.10 2a1fB1 ASN 84 HB3 0.02 -0.02 -0.07 -0.04 2.79 2.68 2a1fB1 ASN 84 HD21 0.03 -0.27 -0.01 -0.04 7.03 6.75 2a1fB1 ASN 84 HD22 0.03 0.42 0.18 -0.04 7.74 8.33 2a1fB1 GLY 85 H 0.01 0.45 -0.25 -0.55 8.43 8.09 2a1fB1 GLY 85 HA2 0.00 0.00 0.42 -0.51 4.01 3.93 2a1fB1 GLY 85 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 2a1fB1 LEU 86 H 0.01 0.53 -0.23 -0.55 8.37 8.13 2a1fB1 LEU 86 HA 0.00 0.05 0.43 -0.75 4.35 4.07 2a1fB1 LEU 86 HB2 0.01 0.09 0.16 -0.04 1.64 1.86 2a1fB1 LEU 86 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 2a1fB1 LEU 86 HG 0.01 0.06 -0.01 -0.04 1.64 1.66 2a1fB1 LEU 86 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2a1fB1 LEU 86 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 2a1fB1 ALA 87 H 0.01 0.43 -0.15 -0.55 8.40 8.14 2a1fB1 ALA 87 HA 0.01 0.04 0.45 -0.75 4.34 4.09 2a1fB1 ALA 87 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2a1fB1 MET 88 H 0.01 0.54 -0.17 -0.55 8.47 8.31 2a1fB1 MET 88 HA 0.02 0.01 0.39 -0.75 4.52 4.19 2a1fB1 MET 88 HB2 0.01 -0.00 0.04 -0.04 2.15 2.16 2a1fB1 MET 88 HB3 0.00 0.07 0.08 -0.04 2.03 2.14 2a1fB1 MET 88 HG2 0.00 -0.03 -0.11 -0.04 2.63 2.45 2a1fB1 MET 88 HG3 0.00 0.03 -0.25 -0.04 2.56 2.31 2a1fB1 MET 88 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.97 2a1fB1 ARG 89 H 0.01 0.64 -0.13 -0.55 8.46 8.42 2a1fB1 ARG 89 HA 0.02 0.03 0.42 -0.75 4.34 4.05 2a1fB1 ARG 89 HB2 -0.00 0.05 0.07 -0.04 1.90 1.97 2a1fB1 ARG 89 HB3 0.00 0.07 0.12 -0.04 1.80 1.95 2a1fB1 ARG 89 HG2 0.02 0.00 -0.12 -0.04 1.67 1.54 2a1fB1 ARG 89 HG3 0.01 -0.03 -0.21 -0.04 1.67 1.40 2a1fB1 ARG 89 HD2 -0.01 0.05 0.05 -0.04 3.22 3.27 2a1fB1 ARG 89 HD3 -0.01 -0.12 0.01 -0.04 3.22 3.07 2a1fB1 ASP 90 H 0.02 0.58 -0.13 -0.55 8.40 8.32 2a1fB1 ASP 90 HA 0.05 0.02 0.43 -0.75 4.63 4.37 2a1fB1 ASP 90 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 2a1fB1 ASP 90 HB3 0.02 0.09 0.12 -0.04 2.70 2.89 2a1fB1 SER 91 H 0.04 0.44 -0.28 -0.55 8.46 8.13 2a1fB1 SER 91 HA 0.06 -0.01 0.45 -0.75 4.49 4.23 2a1fB1 SER 91 HB2 0.03 0.13 0.09 -0.04 3.95 4.16 2a1fB1 SER 91 HB3 0.03 0.08 0.03 -0.04 3.93 4.02 2a1fB1 LEU 92 H 0.05 0.58 -0.13 -0.55 8.37 8.33 2a1fB1 LEU 92 HA 0.02 0.01 0.43 -0.75 4.35 4.06 2a1fB1 LEU 92 HB2 0.04 0.11 0.16 -0.04 1.64 1.92 2a1fB1 LEU 92 HB3 0.03 0.05 -0.06 -0.04 1.64 1.62 2a1fB1 LEU 92 HG 0.02 0.02 0.02 -0.04 1.64 1.65 2a1fB1 LEU 92 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.71 2a1fB1 LEU 92 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2a1fB1 PHE 93 H 0.19 0.49 -0.05 -0.55 8.34 8.42 2a1fB1 PHE 93 HA -0.00 0.09 0.48 -0.75 4.62 4.43 2a1fB1 PHE 93 HB2 -0.00 0.01 0.14 -0.04 3.15 3.25 2a1fB1 PHE 93 HB3 -0.00 0.06 0.18 -0.04 3.06 3.25 2a1fB1 PHE 93 HD2 -0.00 0.04 -0.08 -0.04 7.28 7.19 2a1fB1 PHE 93 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.28 2a1fB1 PHE 93 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 2a1fB1 ARG 94 H 0.19 0.50 -0.20 -0.55 8.46 8.39 2a1fB1 ARG 94 HA -0.09 0.01 0.49 -0.75 4.34 4.00 2a1fB1 ARG 94 HB2 0.07 0.11 0.17 -0.04 1.90 2.21 2a1fB1 ARG 94 HB3 0.03 -0.06 0.05 -0.04 1.80 1.78 2a1fB1 ARG 94 HG2 0.17 -0.05 0.06 -0.04 1.67 1.81 2a1fB1 ARG 94 HG3 0.25 0.11 0.08 -0.04 1.67 2.07 2a1fB1 ARG 94 HD2 0.06 -0.03 0.02 -0.04 3.22 3.22 2a1fB1 ARG 94 HD3 0.09 -0.06 0.01 -0.04 3.22 3.21 2a1fB1 ALA 95 H -0.02 0.37 -0.34 -0.55 8.40 7.87 2a1fB1 ALA 95 HA -0.04 0.05 0.66 -0.75 4.34 4.26 2a1fB1 ALA 95 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.39 2a1fB1 ASP 96 H -0.20 0.38 -0.53 -0.55 8.40 7.50 2a1fB1 ASP 96 HA -0.23 0.03 0.31 -0.75 4.63 3.99 2a1fB1 ASP 96 HB2 -0.08 0.15 0.15 -0.04 2.71 2.89 2a1fB1 ASP 96 HB3 -0.10 -0.08 0.16 -0.04 2.70 2.63 2a1fB1 VAL 97 H -0.06 0.55 -0.04 -0.55 8.24 8.14 2a1fB1 VAL 97 HA -0.02 0.17 0.84 -0.75 4.13 4.37 2a1fB1 VAL 97 HB 0.00 -0.11 -0.03 -0.04 2.12 1.94 2a1fB1 VAL 97 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.78 2a1fB1 VAL 97 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 2a1fB1 ASN 98 H -0.00 0.21 0.08 -0.55 8.53 8.28 2a1fB1 ASN 98 HA 0.04 0.01 0.53 -0.75 4.76 4.59 2a1fB1 ASN 98 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 2a1fB1 ASN 98 HB3 0.00 0.10 0.19 -0.04 2.79 3.04 2a1fB1 ASN 98 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2a1fB1 ASN 98 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 2a1fB1 ALA 99 H 0.05 0.23 0.28 -0.55 8.40 8.41 2a1fB1 ALA 99 HA -0.01 0.26 0.83 -0.75 4.34 4.67 2a1fB1 ALA 99 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 2a1fB1 LYS 100 H -0.03 0.73 0.33 -0.55 8.42 8.90 2a1fB1 LYS 100 HA -0.01 0.13 0.92 -0.75 4.32 4.60 2a1fB1 LYS 100 HB2 -0.03 0.00 -0.00 -0.04 1.87 1.80 2a1fB1 LYS 100 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 2a1fB1 LYS 100 HG2 -0.01 -0.05 -0.50 -0.04 1.46 0.87 2a1fB1 LYS 100 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 2a1fB1 LYS 100 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.55 2a1fB1 LYS 100 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 2a1fB1 LYS 100 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2a1fB1 LYS 100 HE3 0.00 0.03 -0.13 -0.04 2.99 2.85 2a1fB1 LEU 101 H -0.01 0.17 0.20 -0.55 8.37 8.19 2a1fB1 LEU 101 HA -0.03 0.21 1.01 -0.75 4.35 4.78 2a1fB1 LEU 101 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.63 2a1fB1 LEU 101 HB3 0.00 -0.03 0.14 -0.04 1.64 1.72 2a1fB1 LEU 101 HG 0.01 -0.01 -0.35 -0.04 1.64 1.25 2a1fB1 LEU 101 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 2a1fB1 LEU 101 HD23 0.00 0.00 -0.22 -0.04 0.89 0.64 2a1fB1 MET 102 H 0.04 0.77 0.35 -0.55 8.47 9.08 2a1fB1 MET 102 HA 0.09 0.30 0.77 -0.75 4.52 4.92 2a1fB1 MET 102 HB2 0.36 0.06 0.03 -0.04 2.15 2.57 2a1fB1 MET 102 HB3 0.37 -0.08 -0.21 -0.04 2.03 2.07 2a1fB1 MET 102 HG2 0.10 0.04 -0.31 -0.04 2.63 2.42 2a1fB1 MET 102 HG3 0.09 0.01 -0.34 -0.04 2.56 2.28 2a1fB1 MET 102 HE3 -0.02 0.04 -0.14 -0.04 2.10 1.94 2a1fB1 SER 103 H 0.09 0.51 0.21 -0.55 8.46 8.72 2a1fB1 SER 103 HA -0.04 0.20 0.90 -0.75 4.49 4.79 2a1fB1 SER 103 HB2 -0.00 -0.04 -0.16 -0.04 3.95 3.71 2a1fB1 SER 103 HB3 0.03 0.17 0.01 -0.04 3.93 4.11 2a1fB1 ALA 104 H -0.22 0.50 0.17 -0.55 8.40 8.30 2a1fB1 ALA 104 HA -0.00 0.05 0.51 -0.75 4.34 4.14 2a1fB1 ALA 104 HB3 -0.25 0.07 -0.19 -0.04 1.41 1.00 2a1fB1 PHE 105 H -0.46 0.03 -0.19 -0.55 8.34 7.17 2a1fB1 PHE 105 HA 0.01 0.14 0.68 -0.75 4.62 4.70 2a1fB1 PHE 105 HB2 -0.00 -0.01 -0.16 -0.04 3.15 2.93 2a1fB1 PHE 105 HB3 -0.02 0.07 -0.04 -0.04 3.06 3.04 2a1fB1 PHE 105 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.16 2a1fB1 PHE 105 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 2a1fB1 PHE 105 HZ -0.00 -0.05 -0.00 -0.04 7.32 7.23 2a1fB1 GLN 106 H 0.14 0.15 0.11 -0.55 8.47 8.32 2a1fB1 GLN 106 HA 0.07 0.02 0.44 -0.75 4.36 4.15 2a1fB1 GLN 106 HB2 0.06 0.05 0.14 -0.04 2.15 2.36 2a1fB1 GLN 106 HB3 0.05 -0.01 0.15 -0.04 2.02 2.18 2a1fB1 GLN 106 HG2 0.04 -0.07 -0.21 -0.04 2.40 2.11 2a1fB1 GLN 106 HG3 0.04 0.01 0.00 -0.04 2.39 2.40 2a1fB1 GLN 106 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2a1fB1 GLN 106 HE22 0.02 -0.07 -0.04 -0.04 7.69 7.55 2a1fB1 LEU 107 H 0.06 0.21 -0.04 -0.55 8.37 8.05 2a1fB1 LEU 107 HA 0.05 0.15 0.73 -0.75 4.35 4.53 2a1fB1 LEU 107 HB2 0.06 -0.00 0.08 -0.04 1.64 1.73 2a1fB1 LEU 107 HB3 0.05 -0.01 0.04 -0.04 1.64 1.67 2a1fB1 LEU 107 HG 0.16 0.18 -0.45 -0.04 1.64 1.50 2a1fB1 LEU 107 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.88 2a1fB1 LEU 107 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 2a1fB1 ASN 108 H 0.02 0.17 -0.07 -0.55 8.53 8.11 2a1fB1 ASN 108 HA 0.01 0.02 0.36 -0.75 4.76 4.41 2a1fB1 ASN 108 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 2a1fB1 ASN 108 HB3 0.01 0.06 -0.05 -0.04 2.79 2.76 2a1fB1 ASN 108 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2a1fB1 ASN 108 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 2a1fB1 GLY 109 H 0.01 0.14 0.19 -0.55 8.43 8.22 2a1fB1 GLY 109 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 2a1fB1 GLY 109 HA3 -0.00 0.13 0.60 -0.51 4.01 4.22 2a1fB1 ILE 110 H 0.01 0.40 -0.17 -0.55 8.25 7.95 2a1fB1 ILE 110 HA -0.00 0.17 0.85 -0.75 4.18 4.44 2a1fB1 ILE 110 HB 0.02 0.06 0.04 -0.04 1.89 1.97 2a1fB1 ILE 110 HG12 0.00 0.04 -0.14 -0.04 1.49 1.35 2a1fB1 ILE 110 HG13 0.01 0.08 -0.32 -0.04 1.21 0.93 2a1fB1 ILE 110 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 2a1fB1 ILE 110 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 2a1fB1 CYS 111 H 0.02 0.41 0.25 -0.55 8.50 8.63 2a1fB1 CYS 111 HA 0.01 0.12 0.60 -0.75 4.58 4.55 2a1fB1 CYS 111 HB2 0.02 0.09 0.11 -0.04 2.97 3.14 2a1fB1 CYS 111 HB3 0.01 0.09 -0.28 -0.04 2.97 2.74 2a1fB1 ASP 112 H 0.02 0.50 0.29 -0.55 8.40 8.67 2a1fB1 ASP 112 HA 0.02 0.04 0.65 -0.75 4.63 4.59 2a1fB1 ASP 112 HB2 0.03 0.23 0.14 -0.04 2.71 3.06 2a1fB1 ASP 112 HB3 0.03 0.06 -0.09 -0.04 2.70 2.65 2a1fB1 THR 113 H 0.03 0.12 0.15 -0.55 8.28 8.03 2a1fB1 THR 113 HA 0.08 0.21 0.75 -0.75 4.39 4.67 2a1fB1 THR 113 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 2a1fB1 THR 113 HG23 0.07 0.06 -0.08 -0.04 1.22 1.23 2a1fB1 TYR 114 H 0.18 0.67 0.11 -0.55 8.29 8.71 2a1fB1 TYR 114 HA 0.09 0.00 0.25 -0.75 4.56 4.14 2a1fB1 TYR 114 HB2 0.06 -0.05 -0.29 -0.04 3.06 2.74 2a1fB1 TYR 114 HB3 0.01 0.05 -0.08 -0.04 2.98 2.93 2a1fB1 TYR 114 HD2 0.13 0.02 -0.20 -0.04 7.15 7.06 2a1fB1 TYR 114 HE2 -0.12 0.03 -0.14 -0.04 6.85 6.59 2a1fB1 ASN 115 H -0.55 0.25 0.09 -0.55 8.53 7.77 2a1fB1 ASN 115 HA -0.27 0.11 0.55 -0.75 4.76 4.40 2a1fB1 ASN 115 HB2 -0.11 0.19 -0.13 -0.04 2.88 2.79 2a1fB1 ASN 115 HB3 -0.19 -0.01 0.07 -0.04 2.79 2.62 2a1fB1 ASN 115 HD21 -0.08 0.01 0.02 -0.04 7.03 6.94 2a1fB1 ASN 115 HD22 -0.05 0.09 0.02 -0.04 7.74 7.77 2a1fB1 TRP 116 H 0.05 0.22 0.09 -0.55 7.97 7.79 2a1fB1 TRP 116 HA -0.29 0.08 0.20 -0.75 4.62 3.86 2a1fB1 TRP 116 HB2 -0.01 0.19 -0.02 -0.04 3.23 3.35 2a1fB1 TRP 116 HB3 -0.02 -0.00 0.07 -0.04 3.23 3.24 2a1fB1 TRP 116 HD1 -0.08 -0.03 0.10 -0.04 7.22 7.17 2a1fB1 TRP 116 HE1 -0.03 0.02 0.03 -0.04 10.20 10.18 2a1fB1 TRP 116 HE3 -0.01 0.22 -0.08 -0.04 7.59 7.69 2a1fB1 TRP 116 HZ2 -0.02 -0.01 0.01 -0.04 7.44 7.38 2a1fB1 TRP 116 HZ3 -0.00 0.09 -0.01 -0.04 7.13 7.16 2a1fB1 TRP 116 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.15 2a1fB1 SER 117 H -1.26 0.05 -0.09 -0.55 8.46 6.62 2a1fB1 SER 117 HA -0.80 0.20 0.36 -0.75 4.49 3.49 2a1fB1 SER 117 HB2 -0.77 0.08 0.06 -0.04 3.95 3.27 2a1fB1 SER 117 HB3 -2.16 0.03 0.07 -0.04 3.93 1.83 2a1fB1 GLU 118 H -0.37 0.02 -0.20 -0.55 8.60 7.50 2a1fB1 GLU 118 HA -0.16 0.09 0.58 -0.75 4.29 4.05 2a1fB1 GLU 118 HB2 -0.16 0.05 0.05 -0.04 2.09 1.99 2a1fB1 GLU 118 HB3 -0.10 0.04 -0.01 -0.04 1.99 1.88 2a1fB1 GLU 118 HG2 -0.19 -0.09 -0.00 -0.04 2.34 2.02 2a1fB1 GLU 118 HG3 -0.11 0.03 -0.00 -0.04 2.34 2.23 2a1fB1 ALA 119 H -0.15 0.47 -0.18 -0.55 8.40 8.00 2a1fB1 ALA 119 HA 0.04 0.04 0.50 -0.75 4.34 4.18 2a1fB1 ALA 119 HB3 0.26 0.02 0.01 -0.04 1.41 1.67 2a1fB1 ILE 120 H -0.03 0.48 -0.05 -0.55 8.25 8.09 2a1fB1 ILE 120 HA 0.05 0.09 0.48 -0.75 4.18 4.04 2a1fB1 ILE 120 HB -0.12 0.03 0.20 -0.04 1.89 1.96 2a1fB1 ILE 120 HG12 0.11 0.14 0.07 -0.04 1.49 1.77 2a1fB1 ILE 120 HG13 0.12 0.04 0.13 -0.04 1.21 1.46 2a1fB1 ILE 120 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2a1fB1 ILE 120 HD13 0.18 0.01 0.00 -0.04 0.88 1.03 2a1fB1 LYS 121 H -0.10 0.43 -0.17 -0.55 8.42 8.02 2a1fB1 LYS 121 HA -0.05 0.04 0.42 -0.75 4.32 3.98 2a1fB1 LYS 121 HB2 -0.08 0.05 0.16 -0.04 1.87 1.96 2a1fB1 LYS 121 HB3 -0.06 -0.03 -0.00 -0.04 1.79 1.66 2a1fB1 LYS 121 HG2 -0.08 -0.02 0.03 -0.04 1.46 1.35 2a1fB1 LYS 121 HG3 -0.13 0.11 0.09 -0.04 1.46 1.49 2a1fB1 LYS 121 HD2 -0.14 -0.08 -0.06 -0.04 1.69 1.37 2a1fB1 LYS 121 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.51 2a1fB1 LYS 121 HE2 -0.12 0.02 -0.03 -0.04 2.99 2.81 2a1fB1 LYS 121 HE3 -0.22 -0.02 -0.12 -0.04 2.99 2.59 2a1fB1 MET 122 H -0.03 0.45 -0.23 -0.55 8.47 8.12 2a1fB1 MET 122 HA -0.02 0.01 0.45 -0.75 4.52 4.21 2a1fB1 MET 122 HB2 -0.01 0.11 0.07 -0.04 2.15 2.28 2a1fB1 MET 122 HB3 -0.01 -0.03 -0.10 -0.04 2.03 1.84 2a1fB1 MET 122 HG2 -0.02 -0.05 -0.02 -0.04 2.63 2.50 2a1fB1 MET 122 HG3 -0.03 0.22 0.08 -0.04 2.56 2.78 2a1fB1 MET 122 HE3 0.01 -0.00 -0.18 -0.04 2.10 1.89 2a1fB1 LEU 123 H 0.01 0.51 -0.15 -0.55 8.37 8.19 2a1fB1 LEU 123 HA 0.00 0.22 0.57 -0.75 4.35 4.39 2a1fB1 LEU 123 HB2 0.04 0.08 0.16 -0.04 1.64 1.87 2a1fB1 LEU 123 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 2a1fB1 LEU 123 HG 0.04 0.09 -0.00 -0.04 1.64 1.73 2a1fB1 LEU 123 HD13 0.12 -0.03 -0.13 -0.04 0.93 0.85 2a1fB1 LEU 123 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 2a1fB1 ARG 124 H 0.00 0.50 -0.11 -0.55 8.46 8.30 2a1fB1 ARG 124 HA 0.01 0.08 0.53 -0.75 4.34 4.20 2a1fB1 ARG 124 HB2 -0.01 0.09 0.18 -0.04 1.90 2.12 2a1fB1 ARG 124 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 2a1fB1 ARG 124 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 2a1fB1 ARG 124 HG3 0.01 0.06 0.06 -0.04 1.67 1.76 2a1fB1 ARG 124 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2a1fB1 ARG 124 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.05 2a1fB1 GLU 125 H -0.01 0.30 -0.29 -0.55 8.60 8.06 2a1fB1 GLU 125 HA -0.01 0.06 0.52 -0.75 4.29 4.11 2a1fB1 GLU 125 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 2a1fB1 GLU 125 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 2a1fB1 GLU 125 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.23 2a1fB1 GLU 125 HG3 -0.02 0.25 0.07 -0.04 2.34 2.60 2a1fB1 LYS 126 H -0.00 0.32 -0.89 -0.55 8.42 7.29 2a1fB1 LYS 126 HA 0.00 0.11 0.27 -0.75 4.32 3.95 2a1fB1 LYS 126 HB2 -0.00 0.06 0.04 -0.04 1.87 1.93 2a1fB1 LYS 126 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.88 2a1fB1 LYS 126 HG2 0.00 0.08 -0.02 -0.04 1.46 1.48 2a1fB1 LYS 126 HG3 0.00 0.07 -0.30 -0.04 1.46 1.20 2a1fB1 LYS 126 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.56 2a1fB1 LYS 126 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2a1fB1 LYS 126 HE2 0.01 0.10 0.00 -0.04 2.99 3.06 2a1fB1 LYS 126 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 2a1fB1 ARG 127 H -0.01 0.48 -0.10 -0.55 8.46 8.28 2a1fB1 ARG 127 HA -0.01 0.19 0.85 -0.75 4.34 4.61 2a1fB1 ARG 127 HB2 -0.01 -0.01 -0.12 -0.04 1.90 1.71 2a1fB1 ARG 127 HB3 -0.01 -0.07 -0.21 -0.04 1.80 1.46 2a1fB1 ARG 127 HG2 -0.00 -0.05 -0.12 -0.04 1.67 1.46 2a1fB1 ARG 127 HG3 -0.01 0.11 -0.23 -0.04 1.67 1.50 2a1fB1 ARG 127 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2a1fB1 ARG 127 HD3 -0.01 -0.08 -0.12 -0.04 3.22 2.97 2a1fB1 VAL 128 H -0.01 0.52 0.26 -0.55 8.24 8.45 2a1fB1 VAL 128 HA -0.04 0.37 0.82 -0.75 4.13 4.53 2a1fB1 VAL 128 HB -0.02 -0.05 0.14 -0.04 2.12 2.15 2a1fB1 VAL 128 HG13 -0.04 -0.03 -0.23 -0.04 0.97 0.63 2a1fB1 VAL 128 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 2a1fB1 VAL 129 H -0.12 0.48 0.37 -0.55 8.24 8.42 2a1fB1 VAL 129 HA -0.15 0.24 1.08 -0.75 4.13 4.54 2a1fB1 VAL 129 HB -0.33 -0.06 0.11 -0.04 2.12 1.80 2a1fB1 VAL 129 HG13 -0.22 -0.03 -0.15 -0.04 0.97 0.53 2a1fB1 VAL 129 HG23 -0.04 0.07 -0.16 -0.04 0.95 0.78 2a1fB1 ILE 130 H -0.18 0.68 0.35 -0.55 8.25 8.56 2a1fB1 ILE 130 HA -0.24 0.19 1.01 -0.75 4.18 4.39 2a1fB1 ILE 130 HB -0.07 -0.06 0.17 -0.04 1.89 1.89 2a1fB1 ILE 130 HG12 -0.06 -0.01 -0.12 -0.04 1.49 1.26 2a1fB1 ILE 130 HG13 -0.09 0.03 -0.22 -0.04 1.21 0.89 2a1fB1 ILE 130 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2a1fB1 ILE 130 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.65 2a1fB1 PHE 131 H -0.13 0.81 0.43 -0.55 8.34 8.90 2a1fB1 PHE 131 HA -0.01 0.21 0.96 -0.75 4.62 5.02 2a1fB1 PHE 131 HB2 -0.05 -0.07 0.18 -0.04 3.15 3.16 2a1fB1 PHE 131 HB3 -0.14 -0.01 -0.03 -0.04 3.06 2.85 2a1fB1 PHE 131 HD2 0.05 -0.03 -0.15 -0.04 7.28 7.11 2a1fB1 PHE 131 HE2 0.21 -0.00 -0.16 -0.04 7.38 7.38 2a1fB1 PHE 131 HZ 0.16 0.06 -0.13 -0.04 7.32 7.38 2a1fB1 SER 132 H 0.07 0.70 0.36 -0.55 8.46 9.05 2a1fB1 SER 132 HA -0.00 0.12 0.94 -0.75 4.49 4.80 2a1fB1 SER 132 HB2 -0.03 -0.12 -0.24 -0.04 3.95 3.52 2a1fB1 SER 132 HB3 0.00 0.06 -0.11 -0.04 3.93 3.84 2a1fB1 ALA 133 H -0.08 0.18 0.16 -0.55 8.40 8.12 2a1fB1 ALA 133 HA -0.20 0.10 0.38 -0.75 4.34 3.88 2a1fB1 ALA 133 HB3 -0.94 0.02 0.12 -0.04 1.41 0.57 2a1fB1 GLY 134 H -0.08 0.07 -0.29 -0.55 8.43 7.57 2a1fB1 GLY 134 HA2 -0.06 0.03 0.23 -0.51 4.01 3.70 2a1fB1 GLY 134 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.78 2a1fB1 THR 135 H -0.01 0.12 0.18 -0.55 8.28 8.02 2a1fB1 THR 135 HA -0.13 0.26 0.87 -0.75 4.39 4.63 2a1fB1 THR 135 HB -0.12 0.08 0.14 -0.04 4.32 4.37 2a1fB1 THR 135 HG23 -0.17 -0.01 -0.07 -0.04 1.22 0.93 2a1fB1 GLY 136 H -0.01 0.30 0.01 -0.55 8.43 8.18 2a1fB1 GLY 136 HA2 0.32 0.02 0.31 -0.51 4.01 4.15 2a1fB1 GLY 136 HA3 0.15 0.21 0.75 -0.51 4.01 4.61 2a1fB1 ASN 137 H 0.12 -0.04 -0.28 -0.55 8.53 7.78 2a1fB1 ASN 137 HA 0.16 0.24 0.79 -0.75 4.76 5.19 2a1fB1 ASN 137 HB2 0.24 -0.08 -0.06 -0.04 2.88 2.94 2a1fB1 ASN 137 HB3 0.29 0.08 -0.01 -0.04 2.79 3.11 2a1fB1 ASN 137 HD21 -0.00 0.06 -0.07 -0.04 7.03 6.99 2a1fB1 ASN 137 HD22 -0.06 -0.10 -0.09 -0.04 7.74 7.45 2a1fB1 PRO 138 HA -0.17 0.05 0.56 -0.51 4.44 4.37 2a1fB1 PRO 138 HB2 -1.46 -0.01 0.02 -0.04 2.28 0.79 2a1fB1 PRO 138 HB3 -0.54 0.05 0.14 -0.04 2.02 1.62 2a1fB1 PRO 138 HG2 -0.47 0.06 0.01 -0.04 2.03 1.59 2a1fB1 PRO 138 HG3 -0.36 0.03 0.07 -0.04 2.03 1.74 2a1fB1 PRO 138 HD2 0.06 0.13 0.18 -0.04 3.68 4.01 2a1fB1 PRO 138 HD3 0.04 0.22 0.20 -0.04 3.65 4.06 2a1fB1 PHE 139 H -0.32 0.10 0.12 -0.55 8.34 7.67 2a1fB1 PHE 139 HA -0.21 -0.02 0.27 -0.75 4.62 3.91 2a1fB1 PHE 139 HB2 -0.67 0.25 0.04 -0.04 3.15 2.73 2a1fB1 PHE 139 HB3 -0.37 -0.02 0.15 -0.04 3.06 2.78 2a1fB1 PHE 139 HD2 -0.13 0.05 -0.08 -0.04 7.28 7.08 2a1fB1 PHE 139 HE2 -0.05 -0.00 -0.07 -0.04 7.38 7.21 2a1fB1 PHE 139 HZ -0.05 -0.04 -0.04 -0.04 7.32 7.15 2a1fB1 PHE 140 H -0.00 0.19 -0.30 -0.55 8.34 7.67 2a1fB1 PHE 140 HA 0.06 0.07 0.85 -0.75 4.62 4.85 2a1fB1 PHE 140 HB2 0.02 0.04 0.00 -0.04 3.15 3.17 2a1fB1 PHE 140 HB3 0.02 -0.05 -0.04 -0.04 3.06 2.95 2a1fB1 PHE 140 HD2 0.04 -0.05 -0.18 -0.04 7.28 7.05 2a1fB1 PHE 140 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.33 2a1fB1 PHE 140 HZ 0.07 0.00 -0.06 -0.04 7.32 7.30 2a1fB1 THR 141 H 0.14 0.11 0.11 -0.55 8.28 8.08 2a1fB1 THR 141 HA 0.07 0.15 0.39 -0.75 4.39 4.24 2a1fB1 THR 141 HB 0.06 -0.05 0.19 -0.04 4.32 4.48 2a1fB1 THR 141 HG23 0.05 0.05 0.07 -0.04 1.22 1.35 2a1fB1 THR 142 H 0.05 0.16 0.20 -0.55 8.28 8.14 2a1fB1 THR 142 HA 0.04 0.15 0.50 -0.75 4.39 4.32 2a1fB1 THR 142 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 2a1fB1 THR 142 HG23 0.03 0.04 -0.20 -0.04 1.22 1.06 2a1fB1 ASP 143 H 0.05 0.03 -0.14 -0.55 8.40 7.80 2a1fB1 ASP 143 HA 0.05 0.18 0.41 -0.75 4.63 4.52 2a1fB1 ASP 143 HB2 0.07 -0.16 0.07 -0.04 2.71 2.65 2a1fB1 ASP 143 HB3 0.08 0.10 -0.04 -0.04 2.70 2.80 2a1fB1 SER 144 H 0.07 0.03 -0.32 -0.55 8.46 7.69 2a1fB1 SER 144 HA 0.04 0.10 0.51 -0.75 4.49 4.39 2a1fB1 SER 144 HB2 0.14 0.02 0.03 -0.04 3.95 4.09 2a1fB1 SER 144 HB3 0.06 0.13 -0.14 -0.04 3.93 3.93 2a1fB1 THR 145 H 0.02 0.33 -0.21 -0.55 8.28 7.88 2a1fB1 THR 145 HA -0.10 0.08 0.43 -0.75 4.39 4.04 2a1fB1 THR 145 HB -0.00 0.16 0.12 -0.04 4.32 4.56 2a1fB1 THR 145 HG23 -0.09 0.02 -0.20 -0.04 1.22 0.91 2a1fB1 ALA 146 H 0.01 0.47 -0.17 -0.55 8.40 8.16 2a1fB1 ALA 146 HA 0.02 0.04 0.33 -0.75 4.34 3.98 2a1fB1 ALA 146 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 2a1fB1 CYS 147 H -0.00 0.45 -0.17 -0.55 8.50 8.23 2a1fB1 CYS 147 HA -0.02 0.10 0.35 -0.75 4.58 4.25 2a1fB1 CYS 147 HB2 -0.02 -0.02 0.15 -0.04 2.97 3.04 2a1fB1 CYS 147 HB3 -0.05 0.02 -0.10 -0.04 2.97 2.80 2a1fB1 LEU 148 H -0.09 0.59 -0.15 -0.55 8.37 8.18 2a1fB1 LEU 148 HA -0.17 0.05 0.41 -0.75 4.35 3.89 2a1fB1 LEU 148 HB2 -0.15 -0.02 0.07 -0.04 1.64 1.50 2a1fB1 LEU 148 HB3 -0.16 0.02 0.14 -0.04 1.64 1.60 2a1fB1 LEU 148 HG -0.20 0.01 -0.37 -0.04 1.64 1.05 2a1fB1 LEU 148 HD13 -0.17 -0.00 -0.00 -0.04 0.93 0.71 2a1fB1 LEU 148 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.57 2a1fB1 ARG 149 H -0.16 0.78 -0.11 -0.55 8.46 8.42 2a1fB1 ARG 149 HA -0.29 -0.00 0.39 -0.75 4.34 3.68 2a1fB1 ARG 149 HB2 -0.16 0.06 0.04 -0.04 1.90 1.79 2a1fB1 ARG 149 HB3 -0.61 -0.01 -0.08 -0.04 1.80 1.06 2a1fB1 ARG 149 HG2 -0.39 0.04 -0.02 -0.04 1.67 1.25 2a1fB1 ARG 149 HG3 -0.51 -0.07 -0.11 -0.04 1.67 0.94 2a1fB1 ARG 149 HD2 -1.87 0.00 -0.09 -0.04 3.22 1.22 2a1fB1 ARG 149 HD3 -0.81 -0.01 -0.09 -0.04 3.22 2.26 2a1fB1 GLY 150 H -0.05 0.53 -0.27 -0.55 8.43 8.09 2a1fB1 GLY 150 HA2 0.04 -0.02 0.22 -0.51 4.01 3.74 2a1fB1 GLY 150 HA3 -0.00 0.09 0.21 -0.51 4.01 3.80 2a1fB1 ILE 151 H -0.09 0.46 -0.26 -0.55 8.25 7.81 2a1fB1 ILE 151 HA -0.05 0.11 0.44 -0.75 4.18 3.92 2a1fB1 ILE 151 HB -0.23 0.02 0.14 -0.04 1.89 1.78 2a1fB1 ILE 151 HG12 -0.12 0.03 -0.03 -0.04 1.49 1.33 2a1fB1 ILE 151 HG13 -0.11 0.04 0.02 -0.04 1.21 1.12 2a1fB1 ILE 151 HG23 -0.32 -0.01 -0.09 -0.04 0.93 0.47 2a1fB1 ILE 151 HD13 -0.38 -0.04 -0.17 -0.04 0.88 0.24 2a1fB1 GLU 152 H -0.09 0.52 -0.09 -0.55 8.60 8.40 2a1fB1 GLU 152 HA -0.08 0.01 0.34 -0.75 4.29 3.80 2a1fB1 GLU 152 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 2a1fB1 GLU 152 HB3 0.17 -0.13 -0.05 -0.04 1.99 1.94 2a1fB1 GLU 152 HG2 -0.17 -0.06 0.03 -0.04 2.34 2.10 2a1fB1 GLU 152 HG3 -0.14 0.19 0.08 -0.04 2.34 2.43 2a1fB1 ILE 153 H 0.08 0.59 -0.20 -0.55 8.25 8.17 2a1fB1 ILE 153 HA 0.22 0.13 0.81 -0.75 4.18 4.58 2a1fB1 ILE 153 HB 0.19 0.01 0.03 -0.04 1.89 2.08 2a1fB1 ILE 153 HG12 0.25 -0.12 -0.16 -0.04 1.49 1.41 2a1fB1 ILE 153 HG13 0.11 0.19 -0.07 -0.04 1.21 1.41 2a1fB1 ILE 153 HG23 0.32 -0.03 -0.08 -0.04 0.93 1.10 2a1fB1 ILE 153 HD13 0.18 -0.02 -0.24 -0.04 0.88 0.75 2a1fB1 GLU 154 H 0.07 0.28 -0.52 -0.55 8.60 7.87 2a1fB1 GLU 154 HA 0.05 0.09 0.31 -0.75 4.29 3.98 2a1fB1 GLU 154 HB2 0.09 0.08 -0.18 -0.04 2.09 2.03 2a1fB1 GLU 154 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 2a1fB1 GLU 154 HG2 0.07 -0.01 -0.00 -0.04 2.34 2.35 2a1fB1 GLU 154 HG3 0.11 0.11 -0.21 -0.04 2.34 2.30 2a1fB1 ALA 155 H 0.05 0.47 -0.06 -0.55 8.40 8.32 2a1fB1 ALA 155 HA 0.04 0.06 0.43 -0.75 4.34 4.12 2a1fB1 ALA 155 HB3 0.02 -0.04 -0.10 -0.04 1.41 1.26 2a1fB1 ASP 156 H 0.01 0.58 0.34 -0.55 8.40 8.79 2a1fB1 ASP 156 HA 0.05 0.10 0.62 -0.75 4.63 4.65 2a1fB1 ASP 156 HB2 0.05 0.05 0.19 -0.04 2.71 2.96 2a1fB1 ASP 156 HB3 0.20 0.01 0.16 -0.04 2.70 3.03 2a1fB1 VAL 157 H -0.09 0.16 -0.08 -0.55 8.24 7.67 2a1fB1 VAL 157 HA -0.07 0.25 0.58 -0.75 4.13 4.13 2a1fB1 VAL 157 HB -0.36 0.18 -0.34 -0.04 2.12 1.57 2a1fB1 VAL 157 HG13 -1.10 -0.03 -0.18 -0.04 0.97 -0.38 2a1fB1 VAL 157 HG23 -0.19 -0.01 -0.30 -0.04 0.95 0.42 2a1fB1 VAL 158 H -0.04 0.69 0.23 -0.55 8.24 8.57 2a1fB1 VAL 158 HA -0.01 0.24 0.91 -0.75 4.13 4.51 2a1fB1 VAL 158 HB 0.03 0.06 0.13 -0.04 2.12 2.30 2a1fB1 VAL 158 HG13 0.05 -0.05 -0.21 -0.04 0.97 0.72 2a1fB1 VAL 158 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 2a1fB1 LEU 159 H -0.00 0.61 0.20 -0.55 8.37 8.63 2a1fB1 LEU 159 HA 0.08 0.21 0.92 -0.75 4.35 4.81 2a1fB1 LEU 159 HB2 0.12 -0.11 0.19 -0.04 1.64 1.79 2a1fB1 LEU 159 HB3 0.06 0.03 -0.02 -0.04 1.64 1.66 2a1fB1 LEU 159 HG -0.12 -0.01 -0.12 -0.04 1.64 1.35 2a1fB1 LEU 159 HD13 -0.17 0.00 -0.12 -0.04 0.93 0.60 2a1fB1 LEU 159 HD23 -0.20 0.02 -0.19 -0.04 0.89 0.48 2a1fB1 LYS 160 H 0.16 0.60 0.20 -0.55 8.42 8.83 2a1fB1 LYS 160 HA 0.09 0.05 0.90 -0.75 4.32 4.60 2a1fB1 LYS 160 HB2 0.09 -0.02 0.02 -0.04 1.87 1.92 2a1fB1 LYS 160 HB3 0.10 -0.00 0.15 -0.04 1.79 1.99 2a1fB1 LYS 160 HG2 0.03 0.13 -0.14 -0.04 1.46 1.45 2a1fB1 LYS 160 HG3 0.06 -0.12 -0.00 -0.04 1.46 1.35 2a1fB1 LYS 160 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.65 2a1fB1 LYS 160 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 2a1fB1 LYS 160 HE2 0.06 -0.19 0.02 -0.04 2.99 2.83 2a1fB1 LYS 160 HE3 0.04 0.37 0.10 -0.04 2.99 3.46 2a1fB1 ALA 161 H 0.04 0.55 0.26 -0.55 8.40 8.70 2a1fB1 ALA 161 HA -0.91 0.07 0.58 -0.75 4.34 3.32 2a1fB1 ALA 161 HB3 -0.17 -0.01 0.15 -0.04 1.41 1.34 2a1fB1 THR 162 H -0.39 0.40 0.45 -0.55 8.28 8.19 2a1fB1 THR 162 HA -0.08 0.06 0.67 -0.75 4.39 4.28 2a1fB1 THR 162 HB -0.02 -0.16 0.20 -0.04 4.32 4.30 2a1fB1 THR 162 HG23 -0.02 0.06 -0.23 -0.04 1.22 0.99 2a1fB1 LYS 163 H -0.03 0.15 0.16 -0.55 8.42 8.14 2a1fB1 LYS 163 HA -0.05 0.12 0.92 -0.75 4.32 4.56 2a1fB1 LYS 163 HB2 -0.02 0.00 0.06 -0.04 1.87 1.88 2a1fB1 LYS 163 HB3 -0.02 0.07 0.16 -0.04 1.79 1.95 2a1fB1 LYS 163 HG2 -0.04 -0.12 -0.21 -0.04 1.46 1.05 2a1fB1 LYS 163 HG3 -0.02 0.00 -0.05 -0.04 1.46 1.35 2a1fB1 LYS 163 HD2 -0.02 0.03 0.01 -0.04 1.69 1.68 2a1fB1 LYS 163 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 2a1fB1 LYS 163 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 2a1fB1 LYS 163 HE3 -0.01 0.12 -0.07 -0.04 2.99 2.98 2a1fB1 VAL 164 H -0.00 0.09 -0.07 -0.55 8.24 7.70 2a1fB1 VAL 164 HA 0.04 0.24 0.81 -0.75 4.13 4.48 2a1fB1 VAL 164 HB 0.16 -0.05 0.12 -0.04 2.12 2.30 2a1fB1 VAL 164 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.76 2a1fB1 VAL 164 HG23 0.10 -0.00 -0.05 -0.04 0.95 0.96 2a1fB1 ASP 165 H 0.24 0.16 0.09 -0.55 8.40 8.35 2a1fB1 ASP 165 HA 0.09 0.02 0.22 -0.75 4.63 4.21 2a1fB1 ASP 165 HB2 0.18 0.01 0.06 -0.04 2.71 2.92 2a1fB1 ASP 165 HB3 0.07 0.06 0.05 -0.04 2.70 2.83 2a1fB1 GLY 166 H 0.21 0.12 -0.18 -0.55 8.43 8.03 2a1fB1 GLY 166 HA2 0.06 0.15 0.13 -0.51 4.01 3.84 2a1fB1 GLY 166 HA3 -0.03 0.16 0.41 -0.51 4.01 4.04 2a1fB1 VAL 167 H 0.00 0.26 0.12 -0.55 8.24 8.07 2a1fB1 VAL 167 HA 0.12 0.10 0.74 -0.75 4.13 4.33 2a1fB1 VAL 167 HB 0.05 -0.00 0.09 -0.04 2.12 2.22 2a1fB1 VAL 167 HG13 0.04 0.04 -0.18 -0.04 0.97 0.83 2a1fB1 VAL 167 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 2a1fB1 TYR 168 H 0.29 0.12 0.15 -0.55 8.29 8.30 2a1fB1 TYR 168 HA 0.06 0.34 0.81 -0.75 4.56 5.02 2a1fB1 TYR 168 HB2 0.03 0.05 0.04 -0.04 3.06 3.14 2a1fB1 TYR 168 HB3 0.01 -0.13 0.02 -0.04 2.98 2.84 2a1fB1 TYR 168 HD2 0.00 0.03 -0.38 -0.04 7.15 6.77 2a1fB1 TYR 168 HE2 0.00 -0.08 -0.08 -0.04 6.85 6.65 2a1fB1 ASP 169 H 0.15 0.20 0.06 -0.55 8.40 8.26 2a1fB1 ASP 169 HA 0.25 0.15 0.65 -0.75 4.63 4.92 2a1fB1 ASP 169 HB2 0.06 0.00 -0.06 -0.04 2.71 2.67 2a1fB1 ASP 169 HB3 0.10 0.04 0.11 -0.04 2.70 2.91 2a1fB1 CYS 170 H 0.15 0.17 -0.27 -0.55 8.50 8.00 2a1fB1 CYS 170 HA 0.04 0.18 0.45 -0.75 4.58 4.50 2a1fB1 CYS 170 HB2 0.01 0.01 0.05 -0.04 2.97 2.99 2a1fB1 CYS 170 HB3 0.03 0.18 -0.20 -0.04 2.97 2.93 2a1fB1 ALA 178 HA 0.06 -0.14 -0.40 -0.75 4.34 3.10 2a1fB1 ALA 178 HB3 -0.03 -0.00 -0.24 -0.04 1.41 1.10 2a1fB1 LYS 179 H 0.02 0.04 -0.02 -0.55 8.42 7.91 2a1fB1 LYS 179 HA -0.02 0.16 0.70 -0.75 4.32 4.41 2a1fB1 LYS 179 HB2 -0.24 -0.07 0.06 -0.04 1.87 1.58 2a1fB1 LYS 179 HB3 -0.21 0.09 -0.05 -0.04 1.79 1.58 2a1fB1 LYS 179 HG2 -0.04 -0.00 -0.05 -0.04 1.46 1.33 2a1fB1 LYS 179 HG3 -0.08 -0.00 -0.01 -0.04 1.46 1.32 2a1fB1 LYS 179 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 2a1fB1 LYS 179 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.58 2a1fB1 LYS 179 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2a1fB1 LYS 179 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2a1fB1 LEU 180 H -0.12 0.18 0.13 -0.55 8.37 8.01 2a1fB1 LEU 180 HA -0.72 0.09 0.59 -0.75 4.35 3.56 2a1fB1 LEU 180 HB2 -0.46 -0.04 -0.00 -0.04 1.64 1.10 2a1fB1 LEU 180 HB3 -0.19 -0.01 0.07 -0.04 1.64 1.48 2a1fB1 LEU 180 HG -0.22 0.25 -0.39 -0.04 1.64 1.24 2a1fB1 LEU 180 HD13 -0.60 -0.01 -0.35 -0.04 0.93 -0.07 2a1fB1 LEU 180 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.65 2a1fB1 TYR 181 H -0.07 0.68 0.27 -0.55 8.29 8.61 2a1fB1 TYR 181 HA -0.06 0.05 0.73 -0.75 4.56 4.53 2a1fB1 TYR 181 HB2 -0.07 0.04 0.07 -0.04 3.06 3.06 2a1fB1 TYR 181 HB3 -0.04 -0.02 -0.08 -0.04 2.98 2.80 2a1fB1 TYR 181 HD2 -0.03 0.10 -0.12 -0.04 7.15 7.06 2a1fB1 TYR 181 HE2 0.00 0.02 -0.22 -0.04 6.85 6.61 2a1fB1 LYS 182 H 0.06 0.08 0.20 -0.55 8.42 8.20 2a1fB1 LYS 182 HA 0.02 0.35 0.96 -0.75 4.32 4.89 2a1fB1 LYS 182 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 2a1fB1 LYS 182 HB3 0.02 -0.08 0.14 -0.04 1.79 1.82 2a1fB1 LYS 182 HG2 0.01 -0.06 -0.09 -0.04 1.46 1.28 2a1fB1 LYS 182 HG3 0.01 0.25 0.16 -0.04 1.46 1.84 2a1fB1 LYS 182 HD2 0.00 -0.09 0.03 -0.04 1.69 1.59 2a1fB1 LYS 182 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2a1fB1 LYS 182 HE2 0.01 0.30 0.17 -0.04 2.99 3.42 2a1fB1 LYS 182 HE3 -0.00 -0.02 0.07 -0.04 2.99 2.99 2a1fB1 ASN 183 H 0.07 0.07 0.16 -0.55 8.53 8.29 2a1fB1 ASN 183 HA 0.01 0.35 1.03 -0.75 4.76 5.40 2a1fB1 ASN 183 HB2 0.02 -0.09 0.08 -0.04 2.88 2.85 2a1fB1 ASN 183 HB3 0.00 0.00 -0.01 -0.04 2.79 2.74 2a1fB1 ASN 183 HD21 0.01 0.06 -0.01 -0.04 7.03 7.04 2a1fB1 ASN 183 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 2a1fB1 LEU 184 H -0.04 0.66 0.38 -0.55 8.37 8.83 2a1fB1 LEU 184 HA -0.06 0.06 0.75 -0.75 4.35 4.34 2a1fB1 LEU 184 HB2 -0.07 0.02 -0.04 -0.04 1.64 1.51 2a1fB1 LEU 184 HB3 -0.10 0.03 0.04 -0.04 1.64 1.57 2a1fB1 LEU 184 HG -0.10 -0.01 -0.59 -0.04 1.64 0.90 2a1fB1 LEU 184 HD13 -0.22 -0.00 -0.17 -0.04 0.93 0.50 2a1fB1 LEU 184 HD23 -0.50 0.00 -0.01 -0.04 0.89 0.35 2a1fB1 SER 185 H -0.05 0.04 0.17 -0.55 8.46 8.08 2a1fB1 SER 185 HA -0.17 0.64 0.98 -0.75 4.49 5.18 2a1fB1 SER 185 HB2 0.01 -0.14 0.29 -0.04 3.95 4.07 2a1fB1 SER 185 HB3 -0.02 0.15 0.13 -0.04 3.93 4.15 2a1fB1 TYR 186 H -0.05 0.25 0.13 -0.55 8.29 8.06 2a1fB1 TYR 186 HA 0.35 0.13 0.44 -0.75 4.56 4.73 2a1fB1 TYR 186 HB2 0.00 -0.05 0.07 -0.04 3.06 3.04 2a1fB1 TYR 186 HB3 -0.02 0.04 -0.03 -0.04 2.98 2.93 2a1fB1 TYR 186 HD2 -0.55 -0.08 -0.05 -0.04 7.15 6.42 2a1fB1 TYR 186 HE2 -0.19 0.03 -0.17 -0.04 6.85 6.48 2a1fB1 ALA 187 H 0.17 0.08 0.01 -0.55 8.40 8.12 2a1fB1 ALA 187 HA 0.11 0.12 0.45 -0.75 4.34 4.26 2a1fB1 ALA 187 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 2a1fB1 GLU 188 H 0.03 0.01 -0.26 -0.55 8.60 7.84 2a1fB1 GLU 188 HA -0.01 0.08 0.35 -0.75 4.29 3.95 2a1fB1 GLU 188 HB2 -0.02 -0.20 0.17 -0.04 2.09 1.99 2a1fB1 GLU 188 HB3 -0.08 0.14 0.02 -0.04 1.99 2.03 2a1fB1 GLU 188 HG2 -0.10 0.08 -0.00 -0.04 2.34 2.27 2a1fB1 GLU 188 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 2a1fB1 VAL 189 H 0.03 0.40 -0.27 -0.55 8.24 7.86 2a1fB1 VAL 189 HA -0.14 0.01 0.31 -0.75 4.13 3.56 2a1fB1 VAL 189 HB 0.09 0.12 0.13 -0.04 2.12 2.42 2a1fB1 VAL 189 HG13 -0.62 -0.01 -0.16 -0.04 0.97 0.14 2a1fB1 VAL 189 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 2a1fB1 ILE 190 H 0.06 0.42 -0.23 -0.55 8.25 7.96 2a1fB1 ILE 190 HA -0.04 0.03 0.42 -0.75 4.18 3.83 2a1fB1 ILE 190 HB 0.08 0.08 0.15 -0.04 1.89 2.16 2a1fB1 ILE 190 HG12 0.08 -0.05 -0.01 -0.04 1.49 1.46 2a1fB1 ILE 190 HG13 0.19 0.04 0.01 -0.04 1.21 1.42 2a1fB1 ILE 190 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2a1fB1 ILE 190 HD13 0.22 -0.02 -0.08 -0.04 0.88 0.96 2a1fB1 ASP 191 H 0.01 0.56 -0.01 -0.55 8.40 8.41 2a1fB1 ASP 191 HA 0.00 0.04 0.46 -0.75 4.63 4.38 2a1fB1 ASP 191 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 2a1fB1 ASP 191 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 2a1fB1 LYS 192 H -0.04 0.60 -0.09 -0.55 8.42 8.34 2a1fB1 LYS 192 HA -0.01 0.11 0.65 -0.75 4.32 4.32 2a1fB1 LYS 192 HB2 -0.09 0.03 0.00 -0.04 1.87 1.76 2a1fB1 LYS 192 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.78 2a1fB1 LYS 192 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 2a1fB1 LYS 192 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.41 2a1fB1 LYS 192 HD2 -0.18 -0.05 -0.08 -0.04 1.69 1.34 2a1fB1 LYS 192 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 2a1fB1 LYS 192 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2a1fB1 LYS 192 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.87 2a1fB1 GLU 193 H -0.04 0.15 -0.58 -0.55 8.60 7.58 2a1fB1 GLU 193 HA -0.05 0.02 0.31 -0.75 4.29 3.81 2a1fB1 GLU 193 HB2 -0.01 0.11 0.05 -0.04 2.09 2.20 2a1fB1 GLU 193 HB3 -0.02 -0.12 0.13 -0.04 1.99 1.94 2a1fB1 GLU 193 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.27 2a1fB1 GLU 193 HG3 -0.01 0.07 -0.44 -0.04 2.34 1.92 2a1fB1 LEU 194 H -0.10 0.38 -0.07 -0.55 8.37 8.03 2a1fB1 LEU 194 HA -0.03 0.14 0.51 -0.75 4.35 4.22 2a1fB1 LEU 194 HB2 -0.16 -0.10 0.01 -0.04 1.64 1.35 2a1fB1 LEU 194 HB3 -0.08 0.01 -0.11 -0.04 1.64 1.42 2a1fB1 LEU 194 HG -0.09 0.04 -0.21 -0.04 1.64 1.34 2a1fB1 LEU 194 HD13 -0.51 -0.03 -0.14 -0.04 0.93 0.21 2a1fB1 LEU 194 HD23 0.11 0.04 -0.03 -0.04 0.89 0.97 2a1fB1 LYS 195 H -0.01 0.20 0.11 -0.55 8.42 8.16 2a1fB1 LYS 195 HA -0.06 0.02 0.54 -0.75 4.32 4.07 2a1fB1 LYS 195 HB2 -0.01 -0.07 -0.01 -0.04 1.87 1.74 2a1fB1 LYS 195 HB3 -0.01 0.08 0.07 -0.04 1.79 1.89 2a1fB1 LYS 195 HG2 0.03 0.02 0.17 -0.04 1.46 1.65 2a1fB1 LYS 195 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 2a1fB1 LYS 195 HD2 0.01 -0.04 0.00 -0.04 1.69 1.63 2a1fB1 LYS 195 HD3 0.02 0.08 0.02 -0.04 1.68 1.76 2a1fB1 LYS 195 HE2 0.02 -0.09 -0.00 -0.04 2.99 2.88 2a1fB1 LYS 195 HE3 0.07 0.04 -0.04 -0.04 2.99 3.03 2a1fB1 VAL 196 H -0.11 0.12 0.11 -0.55 8.24 7.81 2a1fB1 VAL 196 HA 0.00 0.18 0.69 -0.75 4.13 4.24 2a1fB1 VAL 196 HB -0.26 -0.05 0.03 -0.04 2.12 1.81 2a1fB1 VAL 196 HG13 0.13 -0.00 -0.17 -0.04 0.97 0.88 2a1fB1 VAL 196 HG23 -0.09 0.02 -0.38 -0.04 0.95 0.46 2a1fB1 MET 197 H -0.11 0.32 0.18 -0.55 8.47 8.31 2a1fB1 MET 197 HA 0.03 0.07 0.36 -0.75 4.52 4.23 2a1fB1 MET 197 HB2 0.09 -0.23 0.13 -0.04 2.15 2.10 2a1fB1 MET 197 HB3 0.09 0.21 0.00 -0.04 2.03 2.29 2a1fB1 MET 197 HG2 0.28 0.01 -0.18 -0.04 2.63 2.70 2a1fB1 MET 197 HG3 0.25 0.01 -0.18 -0.04 2.56 2.59 2a1fB1 MET 197 HE3 0.14 0.02 -0.15 -0.04 2.10 2.07 2a1fB1 ASP 198 H 0.05 0.02 0.14 -0.55 8.40 8.06 2a1fB1 ASP 198 HA 0.02 0.21 0.43 -0.75 4.63 4.54 2a1fB1 ASP 198 HB2 0.04 0.04 0.17 -0.04 2.71 2.92 2a1fB1 ASP 198 HB3 0.04 0.08 0.16 -0.04 2.70 2.93 2a1fB1 LEU 199 H 0.04 0.20 0.19 -0.55 8.37 8.25 2a1fB1 LEU 199 HA 0.11 0.16 0.26 -0.75 4.35 4.12 2a1fB1 LEU 199 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 2a1fB1 LEU 199 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 2a1fB1 LEU 199 HG 0.06 -0.01 -0.13 -0.04 1.64 1.52 2a1fB1 LEU 199 HD13 0.08 0.02 0.03 -0.04 0.93 1.02 2a1fB1 LEU 199 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2a1fB1 SER 200 H 0.08 0.03 -0.13 -0.55 8.46 7.89 2a1fB1 SER 200 HA 0.08 0.20 0.54 -0.75 4.49 4.55 2a1fB1 SER 200 HB2 0.14 0.09 -0.00 -0.04 3.95 4.14 2a1fB1 SER 200 HB3 0.10 0.09 0.08 -0.04 3.93 4.16 2a1fB1 ALA 201 H 0.11 0.01 -0.23 -0.55 8.40 7.74 2a1fB1 ALA 201 HA 0.06 0.11 0.37 -0.75 4.34 4.13 2a1fB1 ALA 201 HB3 0.10 0.02 -0.14 -0.04 1.41 1.34 2a1fB1 PHE 202 H 0.24 0.55 -0.15 -0.55 8.34 8.43 2a1fB1 PHE 202 HA 0.06 0.06 0.24 -0.75 4.62 4.22 2a1fB1 PHE 202 HB2 0.05 0.05 -0.07 -0.04 3.15 3.14 2a1fB1 PHE 202 HB3 0.04 0.05 -0.05 -0.04 3.06 3.06 2a1fB1 PHE 202 HD2 0.07 -0.01 -0.13 -0.04 7.28 7.17 2a1fB1 PHE 202 HE2 0.12 0.07 -0.04 -0.04 7.38 7.49 2a1fB1 PHE 202 HZ 0.09 0.01 -0.05 -0.04 7.32 7.33 2a1fB1 THR 203 H 0.13 0.40 -0.38 -0.55 8.28 7.88 2a1fB1 THR 203 HA -0.04 0.01 0.41 -0.75 4.39 4.02 2a1fB1 THR 203 HB 0.04 0.04 0.15 -0.04 4.32 4.52 2a1fB1 THR 203 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 2a1fB1 LEU 204 H 0.01 0.36 -0.35 -0.55 8.37 7.84 2a1fB1 LEU 204 HA 0.03 0.04 0.39 -0.75 4.35 4.06 2a1fB1 LEU 204 HB2 -0.00 0.05 0.13 -0.04 1.64 1.77 2a1fB1 LEU 204 HB3 -0.03 0.07 0.13 -0.04 1.64 1.77 2a1fB1 LEU 204 HG -0.14 0.05 -0.20 -0.04 1.64 1.32 2a1fB1 LEU 204 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2a1fB1 LEU 204 HD23 -0.09 -0.04 -0.07 -0.04 0.89 0.65 2a1fB1 ALA 205 H -0.08 0.40 -0.06 -0.55 8.40 8.11 2a1fB1 ALA 205 HA -0.07 0.06 0.43 -0.75 4.34 4.01 2a1fB1 ALA 205 HB3 -0.10 0.06 0.04 -0.04 1.41 1.37 2a1fB1 ARG 206 H -0.44 0.53 -0.22 -0.55 8.46 7.77 2a1fB1 ARG 206 HA -1.48 0.01 0.39 -0.75 4.34 2.51 2a1fB1 ARG 206 HB2 -0.70 0.05 0.08 -0.04 1.90 1.29 2a1fB1 ARG 206 HB3 -0.33 0.12 0.14 -0.04 1.80 1.69 2a1fB1 ARG 206 HG2 -0.36 0.05 -0.23 -0.04 1.67 1.09 2a1fB1 ARG 206 HG3 -0.71 -0.13 -0.01 -0.04 1.67 0.78 2a1fB1 ARG 206 HD2 -0.07 -0.00 -0.07 -0.04 3.22 3.03 2a1fB1 ARG 206 HD3 -0.10 0.05 -0.06 -0.04 3.22 3.06 2a1fB1 ASP 207 H -0.18 0.59 -0.03 -0.55 8.40 8.24 2a1fB1 ASP 207 HA -0.18 0.01 0.44 -0.75 4.63 4.14 2a1fB1 ASP 207 HB2 -0.07 0.07 0.06 -0.04 2.71 2.74 2a1fB1 ASP 207 HB3 -0.23 -0.03 0.06 -0.04 2.70 2.47 2a1fB1 HIS 208 H -0.04 0.23 -0.49 -0.55 8.41 7.56 2a1fB1 HIS 208 HA -0.07 0.17 0.88 -0.75 4.63 4.85 2a1fB1 HIS 208 HB2 -0.09 0.09 0.07 -0.04 3.26 3.29 2a1fB1 HIS 208 HB3 -0.06 0.01 0.08 -0.04 3.20 3.18 2a1fB1 HIS 208 HD2 -0.06 0.02 0.01 -0.04 6.97 6.90 2a1fB1 HIS 208 HE1 -0.07 -0.08 -0.05 -0.04 7.75 7.50 2a1fB1 GLY 209 H -0.14 0.20 -0.19 -0.55 8.43 7.76 2a1fB1 GLY 209 HA2 -0.01 -0.07 0.31 -0.51 4.01 3.73 2a1fB1 GLY 209 HA3 0.01 0.03 0.42 -0.51 4.01 3.96 2a1fB1 MET 210 H -0.00 0.34 -0.05 -0.55 8.47 8.21 2a1fB1 MET 210 HA 0.05 0.25 0.61 -0.75 4.52 4.68 2a1fB1 MET 210 HB2 0.01 0.03 -0.03 -0.04 2.15 2.12 2a1fB1 MET 210 HB3 0.00 -0.18 0.14 -0.04 2.03 1.95 2a1fB1 MET 210 HG2 -0.00 -0.16 -0.13 -0.04 2.63 2.31 2a1fB1 MET 210 HG3 0.02 0.12 -0.33 -0.04 2.56 2.33 2a1fB1 MET 210 HE3 0.00 0.00 -0.25 -0.04 2.10 1.81 2a1fB1 PRO 211 HA 0.06 0.14 0.76 -0.51 4.44 4.89 2a1fB1 PRO 211 HB2 0.05 -0.01 -0.00 -0.04 2.28 2.28 2a1fB1 PRO 211 HB3 0.04 -0.05 0.16 -0.04 2.02 2.13 2a1fB1 PRO 211 HG2 0.04 0.10 0.25 -0.04 2.03 2.39 2a1fB1 PRO 211 HG3 0.08 0.02 0.17 -0.04 2.03 2.26 2a1fB1 PRO 211 HD2 0.05 0.13 0.26 -0.04 3.68 4.08 2a1fB1 PRO 211 HD3 0.07 0.31 0.32 -0.04 3.65 4.31 2a1fB1 ILE 212 H 0.01 0.58 0.37 -0.55 8.25 8.66 2a1fB1 ILE 212 HA 0.04 0.31 1.03 -0.75 4.18 4.80 2a1fB1 ILE 212 HB 0.09 -0.07 0.11 -0.04 1.89 1.98 2a1fB1 ILE 212 HG12 0.10 -0.09 -0.09 -0.04 1.49 1.37 2a1fB1 ILE 212 HG13 0.07 0.16 -0.53 -0.04 1.21 0.87 2a1fB1 ILE 212 HG23 0.11 -0.03 -0.20 -0.04 0.93 0.77 2a1fB1 ILE 212 HD13 0.14 -0.03 -0.10 -0.04 0.88 0.85 2a1fB1 ARG 213 H 0.05 0.56 0.37 -0.55 8.46 8.88 2a1fB1 ARG 213 HA 0.07 0.42 1.14 -0.75 4.34 5.22 2a1fB1 ARG 213 HB2 0.02 -0.15 0.14 -0.04 1.90 1.87 2a1fB1 ARG 213 HB3 0.06 0.06 -0.09 -0.04 1.80 1.79 2a1fB1 ARG 213 HG2 0.05 -0.10 -0.23 -0.04 1.67 1.35 2a1fB1 ARG 213 HG3 0.06 0.03 -0.10 -0.04 1.67 1.62 2a1fB1 ARG 213 HD2 0.06 0.13 -0.08 -0.04 3.22 3.29 2a1fB1 ARG 213 HD3 0.07 -0.08 0.02 -0.04 3.22 3.19 2a1fB1 VAL 214 H 0.11 0.66 0.28 -0.55 8.24 8.74 2a1fB1 VAL 214 HA 0.16 0.28 0.93 -0.75 4.13 4.74 2a1fB1 VAL 214 HB 0.08 -0.09 0.17 -0.04 2.12 2.24 2a1fB1 VAL 214 HG13 0.06 0.01 -0.22 -0.04 0.97 0.79 2a1fB1 VAL 214 HG23 0.09 -0.00 -0.13 -0.04 0.95 0.86 2a1fB1 PHE 215 H 0.15 0.47 0.22 -0.55 8.34 8.63 2a1fB1 PHE 215 HA 0.04 0.33 0.80 -0.75 4.62 5.03 2a1fB1 PHE 215 HB2 0.03 -0.04 -0.06 -0.04 3.15 3.04 2a1fB1 PHE 215 HB3 0.04 0.12 -0.39 -0.04 3.06 2.78 2a1fB1 PHE 215 HD2 0.03 0.07 -0.40 -0.04 7.28 6.94 2a1fB1 PHE 215 HE2 0.02 -0.03 -0.31 -0.04 7.38 7.01 2a1fB1 PHE 215 HZ 0.02 0.01 -0.13 -0.04 7.32 7.19 2a1fB1 ASN 216 H 0.18 0.20 0.04 -0.55 8.53 8.40 2a1fB1 ASN 216 HA -0.14 0.16 0.66 -0.75 4.76 4.69 2a1fB1 ASN 216 HB2 0.05 0.05 -0.47 -0.04 2.88 2.47 2a1fB1 ASN 216 HB3 0.07 -0.01 0.10 -0.04 2.79 2.91 2a1fB1 ASN 216 HD21 0.02 0.11 -0.14 -0.04 7.03 6.98 2a1fB1 ASN 216 HD22 0.04 -0.05 -0.23 -0.04 7.74 7.47 2a1fB1 MET 217 H -0.43 0.30 0.21 -0.55 8.47 8.00 2a1fB1 MET 217 HA 0.04 0.08 0.49 -0.75 4.52 4.37 2a1fB1 MET 217 HB2 -0.47 -0.05 0.07 -0.04 2.15 1.66 2a1fB1 MET 217 HB3 -0.17 0.02 0.03 -0.04 2.03 1.87 2a1fB1 MET 217 HG2 -0.01 -0.00 -0.06 -0.04 2.63 2.52 2a1fB1 MET 217 HG3 0.04 0.04 0.05 -0.04 2.56 2.65 2a1fB1 MET 217 HE3 0.10 0.01 -0.03 -0.04 2.10 2.13 2a1fB1 GLY 218 H -0.07 0.13 -0.13 -0.55 8.43 7.82 2a1fB1 GLY 218 HA2 -0.01 0.08 0.44 -0.51 4.01 4.01 2a1fB1 GLY 218 HA3 -0.01 0.01 0.24 -0.51 4.01 3.74 2a1fB1 LYS 219 H 0.02 0.13 -0.41 -0.55 8.42 7.61 2a1fB1 LYS 219 HA 0.03 0.12 0.49 -0.75 4.32 4.20 2a1fB1 LYS 219 HB2 0.07 0.04 0.11 -0.04 1.87 2.05 2a1fB1 LYS 219 HB3 0.05 0.09 -0.08 -0.04 1.79 1.81 2a1fB1 LYS 219 HG2 0.03 0.04 -0.03 -0.04 1.46 1.47 2a1fB1 LYS 219 HG3 0.03 -0.09 -0.06 -0.04 1.46 1.30 2a1fB1 LYS 219 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 2a1fB1 LYS 219 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 2a1fB1 LYS 219 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.96 2a1fB1 LYS 219 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 2a1fB1 PRO 220 HA 0.05 0.01 0.57 -0.51 4.44 4.56 2a1fB1 PRO 220 HB2 0.02 0.02 0.09 -0.04 2.28 2.37 2a1fB1 PRO 220 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 2a1fB1 PRO 220 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 2a1fB1 PRO 220 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 2a1fB1 PRO 220 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 2a1fB1 PRO 220 HD3 0.02 0.42 0.37 -0.04 3.65 4.42 2a1fB1 GLY 221 H 0.05 0.11 0.17 -0.55 8.43 8.21 2a1fB1 GLY 221 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 2a1fB1 GLY 221 HA3 0.03 0.24 0.67 -0.51 4.01 4.44 2a1fB1 ALA 222 H 0.09 0.57 -0.25 -0.55 8.40 8.26 2a1fB1 ALA 222 HA 0.08 0.06 0.34 -0.75 4.34 4.06 2a1fB1 ALA 222 HB3 0.23 0.01 0.05 -0.04 1.41 1.66 2a1fB1 LEU 223 H 0.15 0.12 -0.16 -0.55 8.37 7.93 2a1fB1 LEU 223 HA -0.23 0.07 0.31 -0.75 4.35 3.74 2a1fB1 LEU 223 HB2 0.22 -0.00 0.01 -0.04 1.64 1.83 2a1fB1 LEU 223 HB3 0.08 -0.04 -0.00 -0.04 1.64 1.64 2a1fB1 LEU 223 HG -0.00 0.08 -0.35 -0.04 1.64 1.34 2a1fB1 LEU 223 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2a1fB1 LEU 223 HD23 0.07 0.00 -0.17 -0.04 0.89 0.75 2a1fB1 ARG 224 H 0.02 0.05 -0.27 -0.55 8.46 7.71 2a1fB1 ARG 224 HA -0.01 0.11 0.38 -0.75 4.34 4.07 2a1fB1 ARG 224 HB2 0.01 -0.07 0.05 -0.04 1.90 1.85 2a1fB1 ARG 224 HB3 0.01 0.08 0.01 -0.04 1.80 1.85 2a1fB1 ARG 224 HG2 -0.00 0.04 -0.12 -0.04 1.67 1.54 2a1fB1 ARG 224 HG3 0.00 0.03 -0.05 -0.04 1.67 1.62 2a1fB1 ARG 224 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.08 2a1fB1 ARG 224 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.09 2a1fB1 GLN 225 H -0.00 0.41 -0.17 -0.55 8.47 8.16 2a1fB1 GLN 225 HA -0.01 0.08 0.41 -0.75 4.36 4.08 2a1fB1 GLN 225 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 2a1fB1 GLN 225 HB3 0.00 -0.09 -0.09 -0.04 2.02 1.80 2a1fB1 GLN 225 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 2a1fB1 GLN 225 HG3 0.01 0.07 -0.01 -0.04 2.39 2.41 2a1fB1 GLN 225 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 2a1fB1 GLN 225 HE22 0.01 0.02 -0.05 -0.04 7.69 7.64 2a1fB1 VAL 226 H -0.10 0.41 -0.30 -0.55 8.24 7.69 2a1fB1 VAL 226 HA -0.05 0.12 0.45 -0.75 4.13 3.90 2a1fB1 VAL 226 HB -0.47 0.05 0.05 -0.04 2.12 1.72 2a1fB1 VAL 226 HG13 -0.22 -0.01 -0.20 -0.04 0.97 0.51 2a1fB1 VAL 226 HG23 -0.29 0.05 -0.15 -0.04 0.95 0.52 2a1fB1 VAL 227 H -0.05 0.36 -0.17 -0.55 8.24 7.84 2a1fB1 VAL 227 HA 0.22 0.06 0.47 -0.75 4.13 4.12 2a1fB1 VAL 227 HB 0.01 0.09 0.06 -0.04 2.12 2.23 2a1fB1 VAL 227 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.95 2a1fB1 VAL 227 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 2a1fB1 THR 228 H -0.02 0.23 -0.45 -0.55 8.28 7.49 2a1fB1 THR 228 HA -0.06 0.13 0.86 -0.75 4.39 4.57 2a1fB1 THR 228 HB -0.03 -0.00 -0.32 -0.04 4.32 3.93 2a1fB1 THR 228 HG23 -0.01 -0.02 -0.34 -0.04 1.22 0.81 2a1fB1 GLY 229 H -0.06 0.39 -0.23 -0.55 8.43 7.99 2a1fB1 GLY 229 HA2 -0.06 0.07 0.64 -0.51 4.01 4.16 2a1fB1 GLY 229 HA3 -0.03 -0.05 0.27 -0.51 4.01 3.69 2a1fB1 THR 230 H -0.03 0.09 0.16 -0.55 8.28 7.95 2a1fB1 THR 230 HA -0.02 0.24 0.48 -0.75 4.39 4.33 2a1fB1 THR 230 HB -0.05 -0.00 0.04 -0.04 4.32 4.26 2a1fB1 THR 230 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.02 2a1fB1 GLU 231 H -0.01 -0.01 -0.10 -0.55 8.60 7.93 2a1fB1 GLU 231 HA 0.00 0.23 0.61 -0.75 4.29 4.39 2a1fB1 GLU 231 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 2a1fB1 GLU 231 HB3 0.00 -0.00 -0.00 -0.04 1.99 1.95 2a1fB1 GLU 231 HG2 -0.01 -0.08 -0.03 -0.04 2.34 2.17 2a1fB1 GLU 231 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.28 2a1fB1 GLU 232 H 0.01 0.05 -0.14 -0.55 8.60 7.97 2a1fB1 GLU 232 HA 0.03 -0.03 0.45 -0.75 4.29 3.99 2a1fB1 GLU 232 HB2 0.01 0.07 -0.19 -0.04 2.09 1.94 2a1fB1 GLU 232 HB3 0.04 -0.01 -0.19 -0.04 1.99 1.80 2a1fB1 GLU 232 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 2a1fB1 GLU 232 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 2a1fB1 GLY 233 H 0.05 -0.01 0.24 -0.55 8.43 8.17 2a1fB1 GLY 233 HA2 0.07 0.27 0.59 -0.51 4.01 4.43 2a1fB1 GLY 233 HA3 0.12 0.04 0.47 -0.51 4.01 4.12 2a1fB1 THR 234 H 0.08 0.51 0.46 -0.55 8.28 8.78 2a1fB1 THR 234 HA 0.03 0.30 0.90 -0.75 4.39 4.87 2a1fB1 THR 234 HB 0.05 -0.14 0.21 -0.04 4.32 4.40 2a1fB1 THR 234 HG23 0.03 -0.03 -0.29 -0.04 1.22 0.89 2a1fB1 THR 235 H 0.02 0.63 0.27 -0.55 8.28 8.66 2a1fB1 THR 235 HA 0.04 0.24 1.08 -0.75 4.39 4.99 2a1fB1 THR 235 HB 0.01 -0.04 0.24 -0.04 4.32 4.49 2a1fB1 THR 235 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 2a1fB1 ILE 236 H 0.00 0.87 0.34 -0.55 8.25 8.92 2a1fB1 ILE 236 HA -0.10 0.26 1.03 -0.75 4.18 4.62 2a1fB1 ILE 236 HB -0.00 -0.04 0.12 -0.04 1.89 1.93 2a1fB1 ILE 236 HG12 0.01 -0.02 -0.18 -0.04 1.49 1.26 2a1fB1 ILE 236 HG13 0.03 -0.01 -0.40 -0.04 1.21 0.79 2a1fB1 ILE 236 HG23 -0.16 -0.02 -0.34 -0.04 0.93 0.37 2a1fB1 ILE 236 HD13 0.17 -0.02 -0.14 -0.04 0.88 0.84 2a1fB1 CYS 237 H -0.24 0.55 0.31 -0.55 8.50 8.57 2a1fB1 CYS 237 HA -0.31 0.14 0.67 -0.75 4.58 4.33 2a1fB1 CYS 237 HB2 -0.02 0.01 0.13 -0.04 2.97 3.05 2a1fB1 CYS 237 HB3 -0.04 0.07 -0.17 -0.04 2.97 2.79 2a1fB1 GLU 238 H 0.08 0.25 0.12 -0.55 8.60 8.50 2a1fB1 GLU 238 HA 0.21 -0.18 0.57 -0.75 4.29 4.14 2a1fB1 GLU 238 HB2 0.22 0.07 0.17 -0.04 2.09 2.51 2a1fB1 GLU 238 HB3 0.09 0.12 0.08 -0.04 1.99 2.23 2a1fB1 GLU 238 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 2a1fB1 GLU 238 HG3 0.19 -0.19 0.12 -0.04 2.34 2.42 2a1fB1 GLY 239 H 0.07 -0.07 0.19 -0.55 8.43 8.07 2a1fB1 GLY 239 HA2 0.01 0.17 0.35 -0.51 4.01 4.04 2a1fB1 GLY 239 HA3 0.02 -0.03 0.24 -0.51 4.01 3.73