============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 8 0.900 45.611 -3.598 44.474 -99.200 -91.000 HIS 17 0.900 52.104 4.138 30.494 -99.200 -91.000 HIS 18 0.900 50.879 7.503 35.816 -99.200 -91.000 TYR 21 0.840 55.356 6.774 27.137 -99.200 -91.000 TYR 25 0.840 58.260 11.196 24.782 -99.200 -91.000 PHE 28 1.000 62.912 9.086 23.208 -99.200 -91.000 PHE 31 1.000 67.115 6.294 23.330 -99.200 -91.000 HIS 45 0.900 67.470 8.422 17.953 -99.200 -91.000 TYR 52 0.840 64.375 4.390 27.404 -99.200 -91.000 PHE 60 1.000 52.323 -2.084 31.728 -99.200 -91.000 PHE 67 1.000 54.825 -11.029 33.696 -99.200 -91.000 PHE 95 1.000 50.378 8.177 14.613 -99.200 -91.000 TRP 102 1.040 54.917 6.753 16.576 -99.200 -91.000 TRP6 102 1.020 55.163 5.926 14.381 -99.200 -91.000 TYR 109 0.840 65.890 13.302 20.741 -99.200 -91.000 TYR 111 0.840 61.876 9.203 16.550 -99.200 -91.000 HIS 121 0.900 61.480 -2.997 9.804 -99.200 -91.000 PHE 132 1.000 47.809 -0.995 16.411 -99.200 -91.000 HIS 142 0.900 38.040 7.299 29.775 -99.200 -91.000 HIS 146 0.900 48.323 3.501 26.291 -99.200 -91.000 TYR 182 0.840 37.979 2.883 33.238 -99.200 -91.000 HIS 187 0.900 35.540 5.602 27.090 -99.200 -91.000 HIS 193 0.900 28.120 1.282 19.326 -99.200 -91.000 TYR 196 0.840 36.529 -6.681 25.895 -99.200 -91.000 HIS 213 0.900 59.486 -6.425 14.300 -99.200 -91.000 TYR 217 0.840 65.331 -8.847 14.291 -99.200 -91.000 PHE 222 1.000 70.527 -13.590 4.798 -99.200 -91.000 PHE 238 1.000 62.338 -6.754 18.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3afrA1 LYS 123 HA -0.00 -0.02 0.15 -0.75 4.32 3.70 3afrA1 LYS 123 HB2 0.01 -0.01 0.00 -0.04 1.87 1.82 3afrA1 LYS 123 HB3 0.00 0.02 0.03 -0.04 1.79 1.79 3afrA1 LYS 123 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.35 3afrA1 LYS 123 HG3 0.01 -0.01 -0.31 -0.04 1.46 1.11 3afrA1 LYS 123 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 3afrA1 LYS 123 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 3afrA1 LYS 123 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3afrA1 LYS 123 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3afrA1 LEU 124 H 0.02 0.11 0.04 -0.55 8.37 7.99 3afrA1 LEU 124 HA 0.04 0.03 0.53 -0.75 4.35 4.19 3afrA1 LEU 124 HB2 0.05 -0.00 0.13 -0.04 1.64 1.78 3afrA1 LEU 124 HB3 0.07 0.01 -0.04 -0.04 1.64 1.63 3afrA1 LEU 124 HG 0.04 0.03 -0.06 -0.04 1.64 1.61 3afrA1 LEU 124 HD13 0.15 -0.00 -0.03 -0.04 0.93 1.01 3afrA1 LEU 124 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 3afrA1 SER 125 H 0.03 0.11 0.22 -0.55 8.46 8.27 3afrA1 SER 125 HA 0.02 0.17 0.42 -0.75 4.49 4.35 3afrA1 SER 125 HB2 0.02 -0.04 0.21 -0.04 3.95 4.09 3afrA1 SER 125 HB3 0.02 0.19 0.17 -0.04 3.93 4.26 3afrA1 GLU 126 H 0.02 0.18 0.19 -0.55 8.60 8.44 3afrA1 GLU 126 HA 0.04 0.19 0.50 -0.75 4.29 4.26 3afrA1 GLU 126 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 3afrA1 GLU 126 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 3afrA1 GLU 126 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 3afrA1 GLU 126 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 3afrA1 GLU 127 H 0.03 0.08 -0.06 -0.55 8.60 8.10 3afrA1 GLU 127 HA 0.05 0.14 0.44 -0.75 4.29 4.17 3afrA1 GLU 127 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 3afrA1 GLU 127 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 3afrA1 GLU 127 HG2 0.07 -0.00 -0.12 -0.04 2.34 2.25 3afrA1 GLU 127 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 3afrA1 GLN 128 H 0.05 0.05 -0.29 -0.55 8.47 7.73 3afrA1 GLN 128 HA 0.06 0.11 0.46 -0.75 4.36 4.23 3afrA1 GLN 128 HB2 0.05 0.01 0.09 -0.04 2.15 2.26 3afrA1 GLN 128 HB3 0.07 0.07 0.05 -0.04 2.02 2.16 3afrA1 GLN 128 HG2 0.04 0.09 0.06 -0.04 2.40 2.54 3afrA1 GLN 128 HG3 0.04 -0.09 0.04 -0.04 2.39 2.33 3afrA1 GLN 128 HE21 0.01 0.10 -0.04 -0.04 6.97 6.99 3afrA1 GLN 128 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 3afrA1 GLN 129 H 0.07 0.33 -0.40 -0.55 8.47 7.93 3afrA1 GLN 129 HA 0.08 0.05 0.46 -0.75 4.36 4.20 3afrA1 GLN 129 HB2 0.07 0.09 0.09 -0.04 2.15 2.36 3afrA1 GLN 129 HB3 0.07 -0.03 0.05 -0.04 2.02 2.08 3afrA1 GLN 129 HG2 0.08 -0.05 -0.02 -0.04 2.40 2.37 3afrA1 GLN 129 HG3 0.06 0.26 -0.04 -0.04 2.39 2.63 3afrA1 GLN 129 HE21 0.03 -0.07 -0.04 -0.04 6.97 6.85 3afrA1 GLN 129 HE22 0.04 0.15 -0.03 -0.04 7.69 7.81 3afrA1 HIS 130 H 0.15 0.28 -0.40 -0.55 8.41 7.90 3afrA1 HIS 130 HA 0.02 0.02 0.44 -0.75 4.63 4.36 3afrA1 HIS 130 HB2 0.01 0.03 0.16 -0.04 3.26 3.42 3afrA1 HIS 130 HB3 0.01 0.26 0.29 -0.04 3.20 3.72 3afrA1 HIS 130 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.89 3afrA1 HIS 130 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 3afrA1 ILE 131 H 0.08 0.52 -0.01 -0.55 8.25 8.29 3afrA1 ILE 131 HA -0.13 0.03 0.40 -0.75 4.18 3.73 3afrA1 ILE 131 HB 0.02 0.09 0.19 -0.04 1.89 2.14 3afrA1 ILE 131 HG12 0.02 -0.02 0.06 -0.04 1.49 1.51 3afrA1 ILE 131 HG13 0.08 0.17 0.10 -0.04 1.21 1.52 3afrA1 ILE 131 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 3afrA1 ILE 131 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.80 3afrA1 ILE 132 H 0.00 0.43 -0.23 -0.55 8.25 7.90 3afrA1 ILE 132 HA -0.05 0.02 0.40 -0.75 4.18 3.80 3afrA1 ILE 132 HB 0.02 0.10 0.13 -0.04 1.89 2.10 3afrA1 ILE 132 HG12 -0.07 -0.03 0.01 -0.04 1.49 1.36 3afrA1 ILE 132 HG13 0.02 0.20 0.12 -0.04 1.21 1.51 3afrA1 ILE 132 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 3afrA1 ILE 132 HD13 0.09 -0.02 -0.03 -0.04 0.88 0.88 3afrA1 ALA 133 H -0.02 0.53 -0.16 -0.55 8.40 8.20 3afrA1 ALA 133 HA -0.00 -0.03 0.41 -0.75 4.34 3.96 3afrA1 ALA 133 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 3afrA1 ILE 134 H -0.17 0.62 -0.09 -0.55 8.25 8.05 3afrA1 ILE 134 HA -0.10 -0.01 0.44 -0.75 4.18 3.75 3afrA1 ILE 134 HB -0.21 0.10 0.20 -0.04 1.89 1.94 3afrA1 ILE 134 HG12 -0.59 0.15 0.07 -0.04 1.49 1.07 3afrA1 ILE 134 HG13 -0.41 -0.05 0.01 -0.04 1.21 0.72 3afrA1 ILE 134 HG23 -0.14 -0.02 -0.07 -0.04 0.93 0.66 3afrA1 ILE 134 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.72 3afrA1 LEU 135 H -0.09 0.62 -0.02 -0.55 8.37 8.33 3afrA1 LEU 135 HA -0.08 0.06 0.39 -0.75 4.35 3.97 3afrA1 LEU 135 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 3afrA1 LEU 135 HB3 0.06 -0.07 -0.08 -0.04 1.64 1.51 3afrA1 LEU 135 HG -0.09 0.16 0.09 -0.04 1.64 1.76 3afrA1 LEU 135 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 3afrA1 LEU 135 HD23 -0.23 -0.00 -0.05 -0.04 0.89 0.57 3afrA1 LEU 136 H -0.05 0.71 -0.10 -0.55 8.37 8.38 3afrA1 LEU 136 HA -0.13 -0.00 0.42 -0.75 4.35 3.88 3afrA1 LEU 136 HB2 -0.05 0.14 0.17 -0.04 1.64 1.86 3afrA1 LEU 136 HB3 -0.14 -0.06 0.00 -0.04 1.64 1.40 3afrA1 LEU 136 HG -0.04 0.20 0.04 -0.04 1.64 1.80 3afrA1 LEU 136 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 3afrA1 LEU 136 HD23 -0.02 -0.04 -0.15 -0.04 0.89 0.64 3afrA1 ASP 137 H -0.06 0.55 -0.13 -0.55 8.40 8.21 3afrA1 ASP 137 HA 0.04 -0.02 0.42 -0.75 4.63 4.31 3afrA1 ASP 137 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 3afrA1 ASP 137 HB3 -0.01 0.14 0.20 -0.04 2.70 2.99 3afrA1 ALA 138 H -0.01 0.76 -0.01 -0.55 8.40 8.60 3afrA1 ALA 138 HA 0.04 -0.00 0.36 -0.75 4.34 3.98 3afrA1 ALA 138 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 3afrA1 HIS 139 H 0.18 0.46 -0.40 -0.55 8.41 8.10 3afrA1 HIS 139 HA 0.16 0.05 0.47 -0.75 4.63 4.55 3afrA1 HIS 139 HB2 0.07 0.01 0.08 -0.04 3.26 3.38 3afrA1 HIS 139 HB3 -0.11 0.14 0.16 -0.04 3.20 3.35 3afrA1 HIS 139 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.85 3afrA1 HIS 139 HE1 -0.17 0.01 -0.04 -0.04 7.75 7.51 3afrA1 HIS 140 H -0.07 0.50 -0.03 -0.55 8.41 8.26 3afrA1 HIS 140 HA -0.10 0.07 0.48 -0.75 4.63 4.33 3afrA1 HIS 140 HB2 0.03 0.10 0.17 -0.04 3.26 3.52 3afrA1 HIS 140 HB3 0.00 -0.08 0.08 -0.04 3.20 3.16 3afrA1 HIS 140 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 3afrA1 HIS 140 HE1 0.04 -0.08 -0.05 -0.04 7.75 7.62 3afrA1 LYS 141 H 0.10 0.43 -0.39 -0.55 8.42 8.00 3afrA1 LYS 141 HA 0.05 0.06 0.58 -0.75 4.32 4.26 3afrA1 LYS 141 HB2 0.06 0.13 0.04 -0.04 1.87 2.06 3afrA1 LYS 141 HB3 0.04 -0.06 0.06 -0.04 1.79 1.79 3afrA1 LYS 141 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 3afrA1 LYS 141 HG3 0.07 0.04 -0.05 -0.04 1.46 1.47 3afrA1 LYS 141 HD2 0.03 0.02 -0.10 -0.04 1.69 1.60 3afrA1 LYS 141 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 3afrA1 LYS 141 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 3afrA1 LYS 141 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 3afrA1 THR 142 H 0.06 0.31 -0.47 -0.55 8.28 7.63 3afrA1 THR 142 HA 0.02 0.14 0.91 -0.75 4.39 4.71 3afrA1 THR 142 HB 0.07 -0.07 0.16 -0.04 4.32 4.44 3afrA1 THR 142 HG23 0.07 -0.03 -0.25 -0.04 1.22 0.97 3afrA1 TYR 143 H 0.04 0.32 -0.17 -0.55 8.29 7.93 3afrA1 TYR 143 HA 0.05 0.08 0.82 -0.75 4.56 4.75 3afrA1 TYR 143 HB2 -0.17 0.01 -0.12 -0.04 3.06 2.74 3afrA1 TYR 143 HB3 -0.52 0.04 0.13 -0.04 2.98 2.59 3afrA1 TYR 143 HD2 0.08 -0.03 -0.27 -0.04 7.15 6.89 3afrA1 TYR 143 HE2 0.16 0.01 -0.17 -0.04 6.85 6.81 3afrA1 ASP 144 H -0.12 0.16 -0.01 -0.55 8.40 7.88 3afrA1 ASP 144 HA -0.05 0.25 0.71 -0.75 4.63 4.79 3afrA1 ASP 144 HB2 -0.00 0.13 0.04 -0.04 2.71 2.84 3afrA1 ASP 144 HB3 -0.04 -0.03 0.19 -0.04 2.70 2.78 3afrA1 PRO 145 HA -0.51 0.14 0.39 -0.51 4.44 3.94 3afrA1 PRO 145 HB2 -0.06 0.02 0.06 -0.04 2.28 2.26 3afrA1 PRO 145 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 3afrA1 PRO 145 HG2 -0.08 -0.03 0.03 -0.04 2.03 1.91 3afrA1 PRO 145 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 3afrA1 PRO 145 HD2 -0.05 0.03 0.33 -0.04 3.68 3.95 3afrA1 PRO 145 HD3 0.06 0.47 0.29 -0.04 3.65 4.43 3afrA1 THR 146 H -0.26 -0.00 -0.48 -0.55 8.28 6.99 3afrA1 THR 146 HA -0.13 0.23 0.70 -0.75 4.39 4.44 3afrA1 THR 146 HB -0.05 0.04 0.08 -0.04 4.32 4.34 3afrA1 THR 146 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.08 3afrA1 TYR 147 H -0.57 0.40 -0.22 -0.55 8.29 7.35 3afrA1 TYR 147 HA -0.31 0.01 0.32 -0.75 4.56 3.83 3afrA1 TYR 147 HB2 -0.48 0.25 -0.05 -0.04 3.06 2.74 3afrA1 TYR 147 HB3 -1.77 -0.09 0.18 -0.04 2.98 1.26 3afrA1 TYR 147 HD2 -0.25 -0.01 -0.27 -0.04 7.15 6.58 3afrA1 TYR 147 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 3afrA1 ALA 148 H -0.08 0.01 -0.29 -0.55 8.40 7.50 3afrA1 ALA 148 HA -0.02 0.19 0.37 -0.75 4.34 4.12 3afrA1 ALA 148 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 3afrA1 ASP 149 H -0.02 0.07 -0.20 -0.55 8.40 7.70 3afrA1 ASP 149 HA -0.10 0.13 0.44 -0.75 4.63 4.35 3afrA1 ASP 149 HB2 -0.20 0.03 -0.03 -0.04 2.71 2.47 3afrA1 ASP 149 HB3 -0.15 0.03 0.05 -0.04 2.70 2.60 3afrA1 PHE 150 H -0.01 0.37 -0.43 -0.55 8.34 7.72 3afrA1 PHE 150 HA -2.07 0.03 0.34 -0.75 4.62 2.16 3afrA1 PHE 150 HB2 -0.62 0.20 0.09 -0.04 3.15 2.78 3afrA1 PHE 150 HB3 -1.32 -0.00 0.02 -0.04 3.06 1.72 3afrA1 PHE 150 HD2 -0.37 -0.12 -0.03 -0.04 7.28 6.72 3afrA1 PHE 150 HE2 0.09 -0.02 -0.00 -0.04 7.38 7.40 3afrA1 PHE 150 HZ 0.06 0.00 -0.02 -0.04 7.32 7.32 3afrA1 ARG 151 H -0.14 0.25 -0.49 -0.55 8.46 7.52 3afrA1 ARG 151 HA 0.11 0.08 0.37 -0.75 4.34 4.15 3afrA1 ARG 151 HB2 -0.01 0.05 0.04 -0.04 1.90 1.93 3afrA1 ARG 151 HB3 0.04 -0.03 0.06 -0.04 1.80 1.83 3afrA1 ARG 151 HG2 0.19 -0.03 0.01 -0.04 1.67 1.80 3afrA1 ARG 151 HG3 0.15 0.02 0.03 -0.04 1.67 1.83 3afrA1 ARG 151 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 3afrA1 ARG 151 HD3 0.07 -0.05 0.02 -0.04 3.22 3.21 3afrA1 ASP 152 H -0.33 0.55 -0.31 -0.55 8.40 7.77 3afrA1 ASP 152 HA -0.00 0.09 0.58 -0.75 4.63 4.55 3afrA1 ASP 152 HB2 -0.06 0.06 0.02 -0.04 2.71 2.69 3afrA1 ASP 152 HB3 0.04 -0.06 0.08 -0.04 2.70 2.72 3afrA1 PHE 153 H -0.29 0.29 -0.32 -0.55 8.34 7.46 3afrA1 PHE 153 HA -0.07 -0.02 0.45 -0.75 4.62 4.23 3afrA1 PHE 153 HB2 -0.03 0.13 -0.00 -0.04 3.15 3.21 3afrA1 PHE 153 HB3 -0.22 0.01 0.09 -0.04 3.06 2.91 3afrA1 PHE 153 HD2 -0.52 0.01 -0.12 -0.04 7.28 6.61 3afrA1 PHE 153 HE2 -1.15 -0.03 -0.07 -0.04 7.38 6.09 3afrA1 PHE 153 HZ -1.47 -0.05 -0.10 -0.04 7.32 5.67 3afrA1 ARG 154 H 0.12 0.04 0.10 -0.55 8.46 8.17 3afrA1 ARG 154 HA 0.11 0.06 0.43 -0.75 4.34 4.19 3afrA1 ARG 154 HB2 0.07 -0.03 -0.08 -0.04 1.90 1.82 3afrA1 ARG 154 HB3 0.08 0.05 -0.06 -0.04 1.80 1.83 3afrA1 ARG 154 HG2 0.05 0.00 0.06 -0.04 1.67 1.74 3afrA1 ARG 154 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 3afrA1 ARG 154 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 3afrA1 ARG 154 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 3afrA1 PRO 155 HA 0.12 0.13 0.39 -0.51 4.44 4.57 3afrA1 PRO 155 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 3afrA1 PRO 155 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 3afrA1 PRO 155 HG2 0.06 -0.01 0.05 -0.04 2.03 2.09 3afrA1 PRO 155 HG3 0.05 -0.01 0.07 -0.04 2.03 2.09 3afrA1 PRO 155 HD2 0.08 0.01 0.20 -0.04 3.68 3.93 3afrA1 PRO 155 HD3 0.09 0.18 0.21 -0.04 3.65 4.08 3afrA1 PRO 156 HA 0.04 0.04 0.64 -0.51 4.44 4.66 3afrA1 PRO 156 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.22 3afrA1 PRO 156 HB3 -0.43 0.01 0.10 -0.04 2.02 1.66 3afrA1 PRO 156 HG2 -0.06 -0.06 0.13 -0.04 2.03 2.00 3afrA1 PRO 156 HG3 -0.10 0.18 0.08 -0.04 2.03 2.15 3afrA1 PRO 156 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 3afrA1 PRO 156 HD3 -0.49 0.20 0.12 -0.04 3.65 3.44 3afrA1 VAL 157 H 0.06 0.28 0.17 -0.55 8.24 8.20 3afrA1 VAL 157 HA 0.02 0.14 0.92 -0.75 4.13 4.46 3afrA1 VAL 157 HB 0.04 0.18 0.21 -0.04 2.12 2.51 3afrA1 VAL 157 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.78 3afrA1 VAL 157 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 3afrA1 ARG 158 H 0.02 0.25 0.06 -0.55 8.46 8.24 3afrA1 ARG 158 HA 0.05 0.13 0.87 -0.75 4.34 4.63 3afrA1 ARG 158 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 3afrA1 ARG 158 HB3 0.04 -0.05 -0.01 -0.04 1.80 1.75 3afrA1 ARG 158 HG2 0.08 0.02 -0.15 -0.04 1.67 1.58 3afrA1 ARG 158 HG3 0.04 0.01 -0.26 -0.04 1.67 1.43 3afrA1 ARG 158 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3afrA1 ARG 158 HD3 0.05 -0.08 -0.02 -0.04 3.22 3.13 3afrA1 MET 159 H 0.03 0.21 0.03 -0.55 8.47 8.20 3afrA1 MET 159 HA 0.02 0.25 0.75 -0.75 4.52 4.78 3afrA1 MET 159 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 3afrA1 MET 159 HB3 0.02 0.02 0.05 -0.04 2.03 2.07 3afrA1 MET 159 HG2 0.02 0.08 -0.33 -0.04 2.63 2.35 3afrA1 MET 159 HG3 0.02 -0.02 -0.34 -0.04 2.56 2.18 3afrA1 MET 159 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 3afrA1 SER 218 HA 0.01 -0.00 0.22 -0.75 4.49 3.96 3afrA1 SER 218 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 3afrA1 SER 218 HB3 0.02 -0.01 0.28 -0.04 3.93 4.18 3afrA1 PRO 219 HA 0.02 0.06 0.39 -0.51 4.44 4.40 3afrA1 PRO 219 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 3afrA1 PRO 219 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 3afrA1 PRO 219 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 3afrA1 PRO 219 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3afrA1 PRO 219 HD2 0.00 0.05 0.14 -0.04 3.68 3.84 3afrA1 PRO 219 HD3 0.01 0.30 0.20 -0.04 3.65 4.12 3afrA1 LEU 220 H 0.01 0.04 -0.99 -0.55 8.37 6.88 3afrA1 LEU 220 HA 0.02 0.32 0.72 -0.75 4.35 4.65 3afrA1 LEU 220 HB2 -0.00 -0.01 0.00 -0.04 1.64 1.59 3afrA1 LEU 220 HB3 -0.00 0.00 0.12 -0.04 1.64 1.73 3afrA1 LEU 220 HG -0.01 -0.10 -0.36 -0.04 1.64 1.12 3afrA1 LEU 220 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 3afrA1 LEU 220 HD23 -0.02 0.14 -0.23 -0.04 0.89 0.74 3afrA1 SER 221 H 0.03 0.42 0.12 -0.55 8.46 8.48 3afrA1 SER 221 HA 0.03 0.04 0.52 -0.75 4.49 4.32 3afrA1 SER 221 HB2 0.03 -0.06 0.14 -0.04 3.95 4.02 3afrA1 SER 221 HB3 0.03 0.03 0.23 -0.04 3.93 4.17 3afrA1 MET 222 H 0.05 0.46 -0.13 -0.55 8.47 8.30 3afrA1 MET 222 HA 0.09 0.06 0.89 -0.75 4.52 4.81 3afrA1 MET 222 HB2 0.08 0.10 -0.17 -0.04 2.15 2.12 3afrA1 MET 222 HB3 0.10 -0.10 0.00 -0.04 2.03 2.00 3afrA1 MET 222 HG2 0.09 0.10 0.01 -0.04 2.63 2.78 3afrA1 MET 222 HG3 0.13 -0.10 0.05 -0.04 2.56 2.59 3afrA1 MET 222 HE3 0.34 0.00 -0.03 -0.04 2.10 2.37 3afrA1 LEU 223 H 0.04 0.40 -0.22 -0.55 8.37 8.04 3afrA1 LEU 223 HA 0.02 -0.03 0.42 -0.75 4.35 4.00 3afrA1 LEU 223 HB2 0.01 -0.02 0.14 -0.04 1.64 1.74 3afrA1 LEU 223 HB3 0.01 0.14 0.15 -0.04 1.64 1.90 3afrA1 LEU 223 HG 0.00 0.01 -0.24 -0.04 1.64 1.37 3afrA1 LEU 223 HD13 0.03 0.04 0.06 -0.04 0.93 1.02 3afrA1 LEU 223 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3afrA1 PRO 224 HA -0.01 0.22 0.50 -0.51 4.44 4.64 3afrA1 PRO 224 HB2 0.06 0.06 0.04 -0.04 2.28 2.40 3afrA1 PRO 224 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 3afrA1 PRO 224 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 3afrA1 PRO 224 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 3afrA1 PRO 224 HD2 0.05 0.19 -0.13 -0.04 3.68 3.74 3afrA1 PRO 224 HD3 0.02 0.20 0.14 -0.04 3.65 3.98 3afrA1 HIS 225 H 0.14 0.19 -0.26 -0.55 8.41 7.93 3afrA1 HIS 225 HA -0.01 0.14 0.35 -0.75 4.63 4.36 3afrA1 HIS 225 HB2 0.08 0.14 -0.29 -0.04 3.26 3.16 3afrA1 HIS 225 HB3 0.05 -0.04 0.07 -0.04 3.20 3.25 3afrA1 HIS 225 HD2 0.21 -0.06 -0.12 -0.04 6.97 6.96 3afrA1 HIS 225 HE1 0.04 0.07 -0.04 -0.04 7.75 7.78 3afrA1 LEU 226 H -0.00 0.62 -0.05 -0.55 8.37 8.39 3afrA1 LEU 226 HA -0.41 -0.01 0.45 -0.75 4.35 3.63 3afrA1 LEU 226 HB2 -0.07 0.13 0.07 -0.04 1.64 1.73 3afrA1 LEU 226 HB3 -0.18 -0.07 -0.00 -0.04 1.64 1.34 3afrA1 LEU 226 HG 0.02 0.12 0.04 -0.04 1.64 1.78 3afrA1 LEU 226 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.66 3afrA1 LEU 226 HD23 -0.52 -0.02 -0.08 -0.04 0.89 0.22 3afrA1 ALA 227 H -0.11 0.81 -0.11 -0.55 8.40 8.44 3afrA1 ALA 227 HA -0.09 -0.04 0.45 -0.75 4.34 3.91 3afrA1 ALA 227 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 3afrA1 ASP 228 H -0.27 0.63 -0.14 -0.55 8.40 8.08 3afrA1 ASP 228 HA -0.31 -0.05 0.47 -0.75 4.63 3.98 3afrA1 ASP 228 HB2 -0.43 0.28 0.26 -0.04 2.71 2.78 3afrA1 ASP 228 HB3 -0.68 -0.08 0.03 -0.04 2.70 1.93 3afrA1 LEU 229 H -0.77 0.54 -0.13 -0.55 8.37 7.47 3afrA1 LEU 229 HA -1.42 -0.01 0.41 -0.75 4.35 2.57 3afrA1 LEU 229 HB2 -0.86 0.05 0.10 -0.04 1.64 0.89 3afrA1 LEU 229 HB3 -0.57 0.12 0.20 -0.04 1.64 1.34 3afrA1 LEU 229 HG -0.35 -0.01 -0.23 -0.04 1.64 1.01 3afrA1 LEU 229 HD13 -0.54 -0.02 0.02 -0.04 0.93 0.35 3afrA1 LEU 229 HD23 -0.45 -0.01 -0.05 -0.04 0.89 0.35 3afrA1 VAL 230 H -0.34 0.69 -0.15 -0.55 8.24 7.90 3afrA1 VAL 230 HA -0.15 0.01 0.40 -0.75 4.13 3.64 3afrA1 VAL 230 HB -0.14 0.12 0.18 -0.04 2.12 2.25 3afrA1 VAL 230 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.71 3afrA1 VAL 230 HG23 -0.10 0.04 0.01 -0.04 0.95 0.86 3afrA1 SER 231 H -0.25 0.70 -0.09 -0.55 8.46 8.27 3afrA1 SER 231 HA -0.20 -0.03 0.37 -0.75 4.49 3.87 3afrA1 SER 231 HB2 -0.18 0.09 0.16 -0.04 3.95 3.98 3afrA1 SER 231 HB3 -0.18 0.13 0.15 -0.04 3.93 3.99 3afrA1 TYR 232 H -0.18 0.72 -0.12 -0.55 8.29 8.15 3afrA1 TYR 232 HA -0.08 -0.02 0.43 -0.75 4.56 4.14 3afrA1 TYR 232 HB2 -0.14 0.01 0.09 -0.04 3.06 2.98 3afrA1 TYR 232 HB3 -0.35 0.18 0.18 -0.04 2.98 2.95 3afrA1 TYR 232 HD2 0.09 0.05 -0.10 -0.04 7.15 7.14 3afrA1 TYR 232 HE2 0.11 -0.01 -0.05 -0.04 6.85 6.86 3afrA1 SER 233 H -0.00 0.58 -0.22 -0.55 8.46 8.28 3afrA1 SER 233 HA -0.03 0.01 0.42 -0.75 4.49 4.13 3afrA1 SER 233 HB2 -0.04 0.10 0.15 -0.04 3.95 4.11 3afrA1 SER 233 HB3 0.02 -0.07 0.02 -0.04 3.93 3.87 3afrA1 ILE 234 H -0.10 0.54 -0.24 -0.55 8.25 7.90 3afrA1 ILE 234 HA -0.05 0.01 0.43 -0.75 4.18 3.81 3afrA1 ILE 234 HB -0.15 0.14 0.14 -0.04 1.89 1.98 3afrA1 ILE 234 HG12 -0.08 -0.07 -0.04 -0.04 1.49 1.27 3afrA1 ILE 234 HG13 -0.14 0.28 0.02 -0.04 1.21 1.32 3afrA1 ILE 234 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 3afrA1 ILE 234 HD13 -0.58 -0.03 -0.10 -0.04 0.88 0.13 3afrA1 GLN 235 H -0.13 0.46 -0.22 -0.55 8.47 8.03 3afrA1 GLN 235 HA -0.08 -0.02 0.39 -0.75 4.36 3.90 3afrA1 GLN 235 HB2 -0.22 0.26 0.21 -0.04 2.15 2.36 3afrA1 GLN 235 HB3 -0.12 -0.06 0.03 -0.04 2.02 1.83 3afrA1 GLN 235 HG2 -0.07 -0.07 0.04 -0.04 2.40 2.25 3afrA1 GLN 235 HG3 -0.10 0.20 0.11 -0.04 2.39 2.56 3afrA1 GLN 235 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 3afrA1 GLN 235 HE22 -0.05 0.02 -0.11 -0.04 7.69 7.51 3afrA1 LYS 236 H -0.20 0.42 -0.13 -0.55 8.42 7.95 3afrA1 LYS 236 HA -0.09 0.01 0.46 -0.75 4.32 3.95 3afrA1 LYS 236 HB2 -0.08 0.05 0.16 -0.04 1.87 1.96 3afrA1 LYS 236 HB3 -0.03 0.21 0.14 -0.04 1.79 2.07 3afrA1 LYS 236 HG2 -0.65 0.19 0.06 -0.04 1.46 1.02 3afrA1 LYS 236 HG3 -0.28 -0.02 0.04 -0.04 1.46 1.15 3afrA1 LYS 236 HD2 -0.13 0.05 0.09 -0.04 1.69 1.66 3afrA1 LYS 236 HD3 -0.23 -0.09 -0.06 -0.04 1.68 1.26 3afrA1 LYS 236 HE2 -0.91 -0.00 -0.02 -0.04 2.99 2.02 3afrA1 LYS 236 HE3 -0.26 -0.06 -0.04 -0.04 2.99 2.59 3afrA1 VAL 237 H -0.03 0.57 -0.19 -0.55 8.24 8.04 3afrA1 VAL 237 HA 0.06 0.02 0.42 -0.75 4.13 3.87 3afrA1 VAL 237 HB -0.00 0.12 0.15 -0.04 2.12 2.35 3afrA1 VAL 237 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.82 3afrA1 VAL 237 HG23 -0.00 0.07 -0.03 -0.04 0.95 0.94 3afrA1 ILE 238 H -0.02 0.53 -0.20 -0.55 8.25 8.01 3afrA1 ILE 238 HA -0.03 -0.01 0.43 -0.75 4.18 3.81 3afrA1 ILE 238 HB -0.03 0.19 0.19 -0.04 1.89 2.20 3afrA1 ILE 238 HG12 -0.00 -0.07 0.01 -0.04 1.49 1.39 3afrA1 ILE 238 HG13 -0.02 0.15 0.07 -0.04 1.21 1.37 3afrA1 ILE 238 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 3afrA1 ILE 238 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 3afrA1 GLY 239 H -0.02 0.55 -0.11 -0.55 8.43 8.31 3afrA1 GLY 239 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.76 3afrA1 GLY 239 HA3 -0.00 0.08 0.27 -0.51 4.01 3.85 3afrA1 PHE 240 H 0.13 0.40 -0.43 -0.55 8.34 7.90 3afrA1 PHE 240 HA -0.04 0.05 0.40 -0.75 4.62 4.27 3afrA1 PHE 240 HB2 0.02 0.06 0.02 -0.04 3.15 3.21 3afrA1 PHE 240 HB3 -0.05 0.14 0.16 -0.04 3.06 3.27 3afrA1 PHE 240 HD2 -0.03 0.04 -0.26 -0.04 7.28 7.00 3afrA1 PHE 240 HE2 -0.06 0.02 -0.18 -0.04 7.38 7.11 3afrA1 PHE 240 HZ -0.10 0.12 -0.00 -0.04 7.32 7.29 3afrA1 ALA 241 H -0.00 0.70 -0.01 -0.55 8.40 8.54 3afrA1 ALA 241 HA -0.51 -0.03 0.32 -0.75 4.34 3.36 3afrA1 ALA 241 HB3 -0.48 0.02 0.09 -0.04 1.41 1.00 3afrA1 LYS 242 H -0.26 0.57 -0.28 -0.55 8.42 7.90 3afrA1 LYS 242 HA -0.15 -0.03 0.32 -0.75 4.32 3.70 3afrA1 LYS 242 HB2 -0.08 0.17 0.01 -0.04 1.87 1.93 3afrA1 LYS 242 HB3 -0.02 -0.09 0.00 -0.04 1.79 1.64 3afrA1 LYS 242 HG2 0.06 -0.09 -0.02 -0.04 1.46 1.37 3afrA1 LYS 242 HG3 -0.08 0.19 0.02 -0.04 1.46 1.55 3afrA1 LYS 242 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 3afrA1 LYS 242 HD3 -0.02 0.04 -0.10 -0.04 1.68 1.55 3afrA1 LYS 242 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 3afrA1 LYS 242 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.90 3afrA1 MET 243 H -0.28 0.52 -0.48 -0.55 8.47 7.69 3afrA1 MET 243 HA -0.10 0.05 0.67 -0.75 4.52 4.38 3afrA1 MET 243 HB2 -0.24 0.17 0.09 -0.04 2.15 2.13 3afrA1 MET 243 HB3 -0.13 -0.11 0.11 -0.04 2.03 1.85 3afrA1 MET 243 HG2 -0.06 -0.08 -0.06 -0.04 2.63 2.38 3afrA1 MET 243 HG3 -0.08 0.21 -0.00 -0.04 2.56 2.64 3afrA1 MET 243 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 3afrA1 ILE 244 H -0.35 0.51 -0.30 -0.55 8.25 7.56 3afrA1 ILE 244 HA -0.26 0.06 0.41 -0.75 4.18 3.64 3afrA1 ILE 244 HB -0.15 0.02 0.11 -0.04 1.89 1.84 3afrA1 ILE 244 HG12 -0.50 -0.06 -0.02 -0.04 1.49 0.87 3afrA1 ILE 244 HG13 -0.65 0.15 0.05 -0.04 1.21 0.71 3afrA1 ILE 244 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 3afrA1 ILE 244 HD13 -0.24 0.00 0.02 -0.04 0.88 0.62 3afrA1 PRO 245 HA 0.00 -0.02 0.43 -0.51 4.44 4.35 3afrA1 PRO 245 HB2 0.00 -0.00 0.13 -0.04 2.28 2.37 3afrA1 PRO 245 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 3afrA1 PRO 245 HG2 -0.07 -0.04 0.14 -0.04 2.03 2.01 3afrA1 PRO 245 HG3 -0.10 0.08 0.11 -0.04 2.03 2.09 3afrA1 PRO 245 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 3afrA1 PRO 245 HD3 -0.14 0.25 0.28 -0.04 3.65 4.00 3afrA1 GLY 246 H 0.04 0.12 0.19 -0.55 8.43 8.23 3afrA1 GLY 246 HA2 0.03 -0.05 0.35 -0.51 4.01 3.83 3afrA1 GLY 246 HA3 0.03 0.21 0.67 -0.51 4.01 4.41 3afrA1 PHE 247 H 0.16 0.66 -0.33 -0.55 8.34 8.27 3afrA1 PHE 247 HA -0.03 0.01 0.29 -0.75 4.62 4.14 3afrA1 PHE 247 HB2 -0.06 0.04 0.05 -0.04 3.15 3.13 3afrA1 PHE 247 HB3 -0.06 0.09 0.03 -0.04 3.06 3.08 3afrA1 PHE 247 HD2 -0.03 -0.00 -0.16 -0.04 7.28 7.04 3afrA1 PHE 247 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.21 3afrA1 PHE 247 HZ -0.01 0.03 -0.03 -0.04 7.32 7.28 3afrA1 ARG 248 H 0.11 0.10 -0.21 -0.55 8.46 7.91 3afrA1 ARG 248 HA 0.05 0.12 0.40 -0.75 4.34 4.15 3afrA1 ARG 248 HB2 0.02 -0.00 -0.02 -0.04 1.90 1.85 3afrA1 ARG 248 HB3 0.06 0.11 0.08 -0.04 1.80 2.00 3afrA1 ARG 248 HG2 0.05 0.02 0.03 -0.04 1.67 1.73 3afrA1 ARG 248 HG3 0.03 -0.15 -0.06 -0.04 1.67 1.45 3afrA1 ARG 248 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.14 3afrA1 ARG 248 HD3 0.01 0.01 -0.10 -0.04 3.22 3.10 3afrA1 ASP 249 H -0.02 0.23 -0.37 -0.55 8.40 7.70 3afrA1 ASP 249 HA -0.03 0.05 0.42 -0.75 4.63 4.32 3afrA1 ASP 249 HB2 -0.03 0.12 0.02 -0.04 2.71 2.78 3afrA1 ASP 249 HB3 -0.02 -0.07 0.12 -0.04 2.70 2.69 3afrA1 LEU 250 H -0.16 0.40 -0.64 -0.55 8.37 7.43 3afrA1 LEU 250 HA -0.11 -0.04 0.61 -0.75 4.35 4.06 3afrA1 LEU 250 HB2 -0.47 0.32 0.08 -0.04 1.64 1.53 3afrA1 LEU 250 HB3 -0.26 -0.16 0.02 -0.04 1.64 1.20 3afrA1 LEU 250 HG -0.20 0.07 -0.08 -0.04 1.64 1.40 3afrA1 LEU 250 HD13 -0.48 0.01 -0.07 -0.04 0.93 0.36 3afrA1 LEU 250 HD23 -0.11 -0.04 -0.10 -0.04 0.89 0.60 3afrA1 THR 251 H -0.09 -0.02 0.17 -0.55 8.28 7.78 3afrA1 THR 251 HA -0.06 0.23 0.53 -0.75 4.39 4.34 3afrA1 THR 251 HB -0.04 -0.06 0.19 -0.04 4.32 4.37 3afrA1 THR 251 HG23 -0.04 0.04 0.09 -0.04 1.22 1.28 3afrA1 SER 252 H -0.04 0.17 0.19 -0.55 8.46 8.24 3afrA1 SER 252 HA -0.03 0.19 0.45 -0.75 4.49 4.34 3afrA1 SER 252 HB2 -0.01 0.09 0.14 -0.04 3.95 4.13 3afrA1 SER 252 HB3 -0.02 -0.07 0.18 -0.04 3.93 3.99 3afrA1 ASP 253 H -0.03 0.07 -0.03 -0.55 8.40 7.86 3afrA1 ASP 253 HA -0.01 0.15 0.44 -0.75 4.63 4.45 3afrA1 ASP 253 HB2 -0.02 -0.08 0.10 -0.04 2.71 2.67 3afrA1 ASP 253 HB3 -0.02 0.10 0.01 -0.04 2.70 2.76 3afrA1 ASP 254 H -0.06 0.03 -0.32 -0.55 8.40 7.51 3afrA1 ASP 254 HA -0.04 0.14 0.53 -0.75 4.63 4.51 3afrA1 ASP 254 HB2 -0.09 -0.07 0.13 -0.04 2.71 2.64 3afrA1 ASP 254 HB3 -0.10 0.13 -0.04 -0.04 2.70 2.65 3afrA1 GLN 255 H -0.11 0.41 -0.25 -0.55 8.47 7.98 3afrA1 GLN 255 HA -0.18 0.06 0.38 -0.75 4.36 3.87 3afrA1 GLN 255 HB2 -0.04 0.09 0.16 -0.04 2.15 2.31 3afrA1 GLN 255 HB3 0.10 -0.02 -0.03 -0.04 2.02 2.03 3afrA1 GLN 255 HG2 -1.10 -0.01 -0.03 -0.04 2.40 1.22 3afrA1 GLN 255 HG3 -0.33 0.13 -0.10 -0.04 2.39 2.05 3afrA1 GLN 255 HE21 -0.02 -0.08 -0.04 -0.04 6.97 6.79 3afrA1 GLN 255 HE22 -0.28 0.18 -0.02 -0.04 7.69 7.53 3afrA1 ILE 256 H -0.00 0.38 -0.22 -0.55 8.25 7.86 3afrA1 ILE 256 HA 0.05 0.04 0.39 -0.75 4.18 3.90 3afrA1 ILE 256 HB 0.01 0.05 0.14 -0.04 1.89 2.05 3afrA1 ILE 256 HG12 0.02 -0.01 0.01 -0.04 1.49 1.47 3afrA1 ILE 256 HG13 0.01 0.16 0.07 -0.04 1.21 1.41 3afrA1 ILE 256 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 3afrA1 ILE 256 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 3afrA1 VAL 257 H 0.00 0.34 -0.22 -0.55 8.24 7.82 3afrA1 VAL 257 HA 0.02 0.05 0.37 -0.75 4.13 3.82 3afrA1 VAL 257 HB -0.00 -0.01 0.04 -0.04 2.12 2.10 3afrA1 VAL 257 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 3afrA1 VAL 257 HG23 -0.00 0.10 0.03 -0.04 0.95 1.04 3afrA1 LEU 258 H 0.03 0.45 -0.22 -0.55 8.37 8.09 3afrA1 LEU 258 HA 0.04 0.05 0.49 -0.75 4.35 4.18 3afrA1 LEU 258 HB2 0.15 0.03 0.15 -0.04 1.64 1.93 3afrA1 LEU 258 HB3 0.14 0.24 0.10 -0.04 1.64 2.08 3afrA1 LEU 258 HG -0.01 0.17 0.06 -0.04 1.64 1.83 3afrA1 LEU 258 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 3afrA1 LEU 258 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 3afrA1 LEU 259 H 0.10 0.51 -0.10 -0.55 8.37 8.34 3afrA1 LEU 259 HA 0.07 0.01 0.44 -0.75 4.35 4.12 3afrA1 LEU 259 HB2 0.09 0.16 0.17 -0.04 1.64 2.02 3afrA1 LEU 259 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.57 3afrA1 LEU 259 HG 0.07 -0.03 -0.00 -0.04 1.64 1.63 3afrA1 LEU 259 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 3afrA1 LEU 259 HD23 0.19 0.03 -0.03 -0.04 0.89 1.04 3afrA1 LYS 260 H 0.04 0.61 -0.08 -0.55 8.42 8.43 3afrA1 LYS 260 HA 0.05 -0.01 0.42 -0.75 4.32 4.03 3afrA1 LYS 260 HB2 0.03 0.03 0.15 -0.04 1.87 2.03 3afrA1 LYS 260 HB3 0.03 0.03 0.12 -0.04 1.79 1.92 3afrA1 LYS 260 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 3afrA1 LYS 260 HG3 0.04 0.10 0.18 -0.04 1.46 1.75 3afrA1 LYS 260 HD2 0.02 -0.08 0.01 -0.04 1.69 1.60 3afrA1 LYS 260 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 3afrA1 LYS 260 HE2 0.03 -0.13 -0.01 -0.04 2.99 2.84 3afrA1 LYS 260 HE3 0.03 0.00 -0.02 -0.04 2.99 2.97 3afrA1 SER 261 H 0.02 0.39 -0.26 -0.55 8.46 8.07 3afrA1 SER 261 HA -0.01 0.12 0.69 -0.75 4.49 4.53 3afrA1 SER 261 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.89 3afrA1 SER 261 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 3afrA1 SER 262 H 0.02 0.41 -0.09 -0.55 8.46 8.25 3afrA1 SER 262 HA -0.03 0.11 0.78 -0.75 4.49 4.59 3afrA1 SER 262 HB2 0.01 -0.12 -0.06 -0.04 3.95 3.74 3afrA1 SER 262 HB3 0.02 0.15 0.11 -0.04 3.93 4.17 3afrA1 ALA 263 H 0.03 0.57 -0.09 -0.55 8.40 8.35 3afrA1 ALA 263 HA 0.02 -0.01 0.31 -0.75 4.34 3.90 3afrA1 ALA 263 HB3 0.12 0.05 0.06 -0.04 1.41 1.60 3afrA1 ILE 264 H -0.09 0.26 -0.16 -0.55 8.25 7.71 3afrA1 ILE 264 HA -0.12 0.04 0.36 -0.75 4.18 3.70 3afrA1 ILE 264 HB -0.84 0.06 0.06 -0.04 1.89 1.12 3afrA1 ILE 264 HG12 -1.38 0.03 -0.05 -0.04 1.49 0.05 3afrA1 ILE 264 HG13 -0.46 -0.04 -0.14 -0.04 1.21 0.54 3afrA1 ILE 264 HG23 -0.35 0.04 -0.07 -0.04 0.93 0.50 3afrA1 ILE 264 HD13 -0.41 -0.00 -0.00 -0.04 0.88 0.42 3afrA1 GLU 265 H -0.12 0.24 -0.36 -0.55 8.60 7.80 3afrA1 GLU 265 HA -0.16 -0.00 0.42 -0.75 4.29 3.80 3afrA1 GLU 265 HB2 -0.07 0.21 0.15 -0.04 2.09 2.35 3afrA1 GLU 265 HB3 -0.08 -0.06 -0.02 -0.04 1.99 1.79 3afrA1 GLU 265 HG2 -0.16 -0.04 0.01 -0.04 2.34 2.11 3afrA1 GLU 265 HG3 -0.14 -0.01 0.03 -0.04 2.34 2.18 3afrA1 VAL 266 H -0.04 0.72 -0.02 -0.55 8.24 8.35 3afrA1 VAL 266 HA -0.04 0.01 0.48 -0.75 4.13 3.83 3afrA1 VAL 266 HB -0.01 0.09 0.03 -0.04 2.12 2.18 3afrA1 VAL 266 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.77 3afrA1 VAL 266 HG23 -0.00 0.05 -0.06 -0.04 0.95 0.90 3afrA1 ILE 267 H -0.03 0.61 -0.19 -0.55 8.25 8.09 3afrA1 ILE 267 HA 0.04 0.02 0.39 -0.75 4.18 3.87 3afrA1 ILE 267 HB -0.05 0.12 0.12 -0.04 1.89 2.04 3afrA1 ILE 267 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.32 3afrA1 ILE 267 HG13 0.00 0.13 -0.04 -0.04 1.21 1.26 3afrA1 ILE 267 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 3afrA1 ILE 267 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.68 3afrA1 MET 268 H -0.04 0.48 -0.25 -0.55 8.47 8.11 3afrA1 MET 268 HA 0.07 -0.00 0.34 -0.75 4.52 4.18 3afrA1 MET 268 HB2 -0.09 0.13 0.16 -0.04 2.15 2.30 3afrA1 MET 268 HB3 0.03 -0.06 -0.03 -0.04 2.03 1.92 3afrA1 MET 268 HG2 -0.06 -0.08 -0.03 -0.04 2.63 2.43 3afrA1 MET 268 HG3 -0.14 0.17 0.03 -0.04 2.56 2.58 3afrA1 MET 268 HE3 -0.20 -0.01 -0.11 -0.04 2.10 1.74 3afrA1 LEU 269 H 0.06 0.53 -0.17 -0.55 8.37 8.25 3afrA1 LEU 269 HA 0.25 0.02 0.38 -0.75 4.35 4.25 3afrA1 LEU 269 HB2 -0.01 0.07 0.19 -0.04 1.64 1.84 3afrA1 LEU 269 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.43 3afrA1 LEU 269 HG 0.12 0.07 -0.01 -0.04 1.64 1.78 3afrA1 LEU 269 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.69 3afrA1 LEU 269 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 3afrA1 ARG 270 H 0.07 0.87 -0.02 -0.55 8.46 8.83 3afrA1 ARG 270 HA 0.21 0.00 0.36 -0.75 4.34 4.16 3afrA1 ARG 270 HB2 0.29 -0.06 0.05 -0.04 1.90 2.15 3afrA1 ARG 270 HB3 0.03 0.06 0.09 -0.04 1.80 1.94 3afrA1 ARG 270 HG2 0.16 0.18 0.11 -0.04 1.67 2.07 3afrA1 ARG 270 HG3 0.37 -0.07 -0.20 -0.04 1.67 1.72 3afrA1 ARG 270 HD2 0.05 0.01 -0.23 -0.04 3.22 3.01 3afrA1 ARG 270 HD3 0.11 -0.05 -0.05 -0.04 3.22 3.19 3afrA1 SER 271 H 0.23 0.47 -0.53 -0.55 8.46 8.08 3afrA1 SER 271 HA 0.41 -0.00 0.34 -0.75 4.49 4.49 3afrA1 SER 271 HB2 0.14 -0.14 0.03 -0.04 3.95 3.94 3afrA1 SER 271 HB3 0.11 0.22 0.08 -0.04 3.93 4.31 3afrA1 ASN 272 H 0.29 0.53 -0.48 -0.55 8.53 8.33 3afrA1 ASN 272 HA 0.26 -0.04 0.38 -0.75 4.76 4.60 3afrA1 ASN 272 HB2 0.14 0.08 0.14 -0.04 2.88 3.20 3afrA1 ASN 272 HB3 0.13 0.04 0.01 -0.04 2.79 2.93 3afrA1 ASN 272 HD21 -0.06 0.08 0.11 -0.04 7.03 7.13 3afrA1 ASN 272 HD22 -0.06 -0.07 0.10 -0.04 7.74 7.66 3afrA1 GLN 273 H 0.19 0.40 -0.41 -0.55 8.47 8.10 3afrA1 GLN 273 HA -0.01 0.03 0.39 -0.75 4.36 4.01 3afrA1 GLN 273 HB2 -0.20 -0.03 0.08 -0.04 2.15 1.96 3afrA1 GLN 273 HB3 0.03 0.11 0.07 -0.04 2.02 2.20 3afrA1 GLN 273 HG2 0.13 0.00 -0.16 -0.04 2.40 2.33 3afrA1 GLN 273 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.38 3afrA1 GLN 273 HE21 -0.09 -0.00 -0.02 -0.04 6.97 6.82 3afrA1 GLN 273 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 3afrA1 SER 274 H 0.42 0.34 -0.25 -0.55 8.46 8.43 3afrA1 SER 274 HA 0.26 0.20 0.83 -0.75 4.49 5.03 3afrA1 SER 274 HB2 0.17 0.05 -0.11 -0.04 3.95 4.02 3afrA1 SER 274 HB3 0.44 -0.02 -0.06 -0.04 3.93 4.25 3afrA1 PHE 275 H 0.37 0.24 -0.20 -0.55 8.34 8.20 3afrA1 PHE 275 HA -0.30 0.06 0.60 -0.75 4.62 4.23 3afrA1 PHE 275 HB2 -0.20 0.03 0.01 -0.04 3.15 2.95 3afrA1 PHE 275 HB3 -0.09 0.11 0.10 -0.04 3.06 3.15 3afrA1 PHE 275 HD2 -1.28 0.01 -0.30 -0.04 7.28 5.67 3afrA1 PHE 275 HE2 -0.56 -0.02 -0.28 -0.04 7.38 6.48 3afrA1 PHE 275 HZ -0.26 -0.03 -0.08 -0.04 7.32 6.91 3afrA1 THR 276 H -1.08 0.64 0.40 -0.55 8.28 7.69 3afrA1 THR 276 HA -0.23 0.26 1.01 -0.75 4.39 4.67 3afrA1 THR 276 HB -0.14 0.19 -0.03 -0.04 4.32 4.30 3afrA1 THR 276 HG23 -0.26 -0.01 0.07 -0.04 1.22 0.98 3afrA1 MET 277 H -0.15 0.28 0.13 -0.55 8.47 8.19 3afrA1 MET 277 HA -0.19 0.07 0.52 -0.75 4.52 4.17 3afrA1 MET 277 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 3afrA1 MET 277 HB3 -0.02 0.03 0.12 -0.04 2.03 2.12 3afrA1 MET 277 HG2 0.18 -0.02 -0.01 -0.04 2.63 2.74 3afrA1 MET 277 HG3 0.07 0.04 0.01 -0.04 2.56 2.64 3afrA1 MET 277 HE3 0.02 0.01 -0.07 -0.04 2.10 2.01 3afrA1 ASP 278 H -0.16 0.05 -0.39 -0.55 8.40 7.35 3afrA1 ASP 278 HA -0.07 0.10 0.40 -0.75 4.63 4.31 3afrA1 ASP 278 HB2 -0.11 -0.05 0.03 -0.04 2.71 2.55 3afrA1 ASP 278 HB3 -0.07 0.04 -0.03 -0.04 2.70 2.60 3afrA1 ASP 279 H -0.18 0.10 -0.18 -0.55 8.40 7.59 3afrA1 ASP 279 HA -0.07 0.25 0.74 -0.75 4.63 4.79 3afrA1 ASP 279 HB2 -0.05 -0.01 0.10 -0.04 2.71 2.71 3afrA1 ASP 279 HB3 -0.06 0.05 -0.13 -0.04 2.70 2.52 3afrA1 MET 280 H -0.23 0.14 -0.13 -0.55 8.47 7.69 3afrA1 MET 280 HA -0.39 0.07 0.35 -0.75 4.52 3.80 3afrA1 MET 280 HB2 -0.02 0.08 0.01 -0.04 2.15 2.18 3afrA1 MET 280 HB3 0.06 -0.05 0.15 -0.04 2.03 2.15 3afrA1 MET 280 HG2 -0.02 0.02 -0.21 -0.04 2.63 2.37 3afrA1 MET 280 HG3 0.03 -0.03 -0.06 -0.04 2.56 2.46 3afrA1 MET 280 HE3 -0.02 -0.00 0.04 -0.04 2.10 2.08 3afrA1 SER 281 H -0.71 0.32 0.13 -0.55 8.46 7.65 3afrA1 SER 281 HA -0.12 0.14 0.77 -0.75 4.49 4.52 3afrA1 SER 281 HB2 0.09 0.24 -0.11 -0.04 3.95 4.13 3afrA1 SER 281 HB3 -0.04 0.06 -0.35 -0.04 3.93 3.57 3afrA1 TRP 282 H 0.55 0.65 0.26 -0.55 7.97 8.88 3afrA1 TRP 282 HA 0.11 0.24 0.66 -0.75 4.62 4.87 3afrA1 TRP 282 HB2 0.37 -0.09 0.17 -0.04 3.23 3.64 3afrA1 TRP 282 HB3 0.27 0.06 -0.07 -0.04 3.23 3.44 3afrA1 TRP 282 HD1 0.29 0.18 -0.09 -0.04 7.22 7.57 3afrA1 TRP 282 HE1 0.18 0.04 -0.21 -0.04 10.20 10.17 3afrA1 TRP 282 HE3 0.27 0.11 -0.10 -0.04 7.59 7.83 3afrA1 TRP 282 HZ2 0.03 0.04 -0.15 -0.04 7.44 7.32 3afrA1 TRP 282 HZ3 0.18 -0.08 -0.22 -0.04 7.13 6.97 3afrA1 TRP 282 HH2 0.10 -0.03 -0.16 -0.04 7.19 7.06 3afrA1 ASP 283 H 0.08 0.76 0.19 -0.55 8.40 8.88 3afrA1 ASP 283 HA -0.00 0.04 0.77 -0.75 4.63 4.67 3afrA1 ASP 283 HB2 -0.03 -0.06 -0.00 -0.04 2.71 2.57 3afrA1 ASP 283 HB3 0.01 0.12 0.22 -0.04 2.70 3.01 3afrA1 CYS 284 H -0.09 0.63 0.29 -0.55 8.50 8.79 3afrA1 CYS 284 HA -0.67 0.22 0.86 -0.75 4.58 4.24 3afrA1 CYS 284 HB2 -0.07 0.30 0.29 -0.04 2.97 3.44 3afrA1 CYS 284 HB3 -1.01 -0.06 0.22 -0.04 2.97 2.08 3afrA1 GLY 285 H 0.01 0.16 -0.44 -0.55 8.43 7.61 3afrA1 GLY 285 HA2 0.07 0.01 0.29 -0.51 4.01 3.86 3afrA1 GLY 285 HA3 0.09 0.24 0.56 -0.51 4.01 4.40 3afrA1 SER 286 H -0.03 0.28 -0.40 -0.55 8.46 7.77 3afrA1 SER 286 HA -0.07 0.12 0.48 -0.75 4.49 4.27 3afrA1 SER 286 HB2 -0.17 -0.08 0.08 -0.04 3.95 3.74 3afrA1 SER 286 HB3 -0.09 0.23 -0.20 -0.04 3.93 3.84 3afrA1 GLN 287 H -0.10 0.20 0.09 -0.55 8.47 8.11 3afrA1 GLN 287 HA -0.08 0.08 0.29 -0.75 4.36 3.89 3afrA1 GLN 287 HB2 -0.07 0.01 0.11 -0.04 2.15 2.16 3afrA1 GLN 287 HB3 -0.09 0.00 0.05 -0.04 2.02 1.94 3afrA1 GLN 287 HG2 -0.05 0.00 -0.02 -0.04 2.40 2.30 3afrA1 GLN 287 HG3 -0.06 0.05 -0.12 -0.04 2.39 2.21 3afrA1 GLN 287 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.89 3afrA1 GLN 287 HE22 -0.03 0.03 0.03 -0.04 7.69 7.68 3afrA1 ASP 288 H -0.24 0.04 -0.31 -0.55 8.40 7.34 3afrA1 ASP 288 HA -0.13 0.10 0.46 -0.75 4.63 4.30 3afrA1 ASP 288 HB2 -0.54 -0.07 0.02 -0.04 2.71 2.07 3afrA1 ASP 288 HB3 -0.51 0.10 -0.08 -0.04 2.70 2.17 3afrA1 TYR 289 H -0.23 0.18 -0.42 -0.55 8.29 7.27 3afrA1 TYR 289 HA -0.20 0.19 0.72 -0.75 4.56 4.51 3afrA1 TYR 289 HB2 -0.08 -0.03 0.04 -0.04 3.06 2.95 3afrA1 TYR 289 HB3 0.16 0.00 0.17 -0.04 2.98 3.27 3afrA1 TYR 289 HD2 0.05 0.17 -0.22 -0.04 7.15 7.11 3afrA1 TYR 289 HE2 0.03 0.04 -0.12 -0.04 6.85 6.76 3afrA1 LYS 290 H -0.28 0.40 -0.52 -0.55 8.42 7.47 3afrA1 LYS 290 HA -0.18 0.22 1.00 -0.75 4.32 4.61 3afrA1 LYS 290 HB2 -0.10 -0.01 -0.20 -0.04 1.87 1.52 3afrA1 LYS 290 HB3 -0.09 0.06 0.11 -0.04 1.79 1.83 3afrA1 LYS 290 HG2 -0.02 -0.02 -0.27 -0.04 1.46 1.11 3afrA1 LYS 290 HG3 -0.03 0.01 -0.13 -0.04 1.46 1.26 3afrA1 LYS 290 HD2 -0.05 -0.05 -0.21 -0.04 1.69 1.34 3afrA1 LYS 290 HD3 -0.04 -0.01 -0.12 -0.04 1.68 1.47 3afrA1 LYS 290 HE2 -0.04 0.01 -0.14 -0.04 2.99 2.77 3afrA1 LYS 290 HE3 -0.04 -0.01 -0.12 -0.04 2.99 2.77 3afrA1 TYR 291 H 0.07 0.56 0.22 -0.55 8.29 8.58 3afrA1 TYR 291 HA 0.18 0.16 0.98 -0.75 4.56 5.12 3afrA1 TYR 291 HB2 0.33 -0.04 0.05 -0.04 3.06 3.36 3afrA1 TYR 291 HB3 0.19 -0.03 0.01 -0.04 2.98 3.10 3afrA1 TYR 291 HD2 0.20 -0.01 -0.06 -0.04 7.15 7.23 3afrA1 TYR 291 HE2 0.35 0.05 -0.06 -0.04 6.85 7.15 3afrA1 ASP 292 H 0.28 0.08 0.23 -0.55 8.40 8.44 3afrA1 ASP 292 HA 0.29 0.35 0.98 -0.75 4.63 5.49 3afrA1 ASP 292 HB2 0.11 0.05 0.21 -0.04 2.71 3.04 3afrA1 ASP 292 HB3 0.10 0.12 -0.08 -0.04 2.70 2.80 3afrA1 VAL 293 H 0.17 0.33 0.20 -0.55 8.24 8.39 3afrA1 VAL 293 HA 0.24 0.08 0.33 -0.75 4.13 4.03 3afrA1 VAL 293 HB 0.14 0.11 0.14 -0.04 2.12 2.47 3afrA1 VAL 293 HG13 0.09 0.02 0.01 -0.04 0.97 1.04 3afrA1 VAL 293 HG23 0.12 0.00 -0.04 -0.04 0.95 0.98 3afrA1 THR 294 H 0.12 0.10 -0.20 -0.55 8.28 7.74 3afrA1 THR 294 HA 0.09 0.10 0.38 -0.75 4.39 4.20 3afrA1 THR 294 HB 0.09 -0.03 0.04 -0.04 4.32 4.38 3afrA1 THR 294 HG23 0.06 0.02 -0.09 -0.04 1.22 1.18 3afrA1 ASP 295 H 0.16 0.04 -0.17 -0.55 8.40 7.88 3afrA1 ASP 295 HA 0.13 0.08 0.39 -0.75 4.63 4.48 3afrA1 ASP 295 HB2 0.28 0.04 0.19 -0.04 2.71 3.17 3afrA1 ASP 295 HB3 0.26 0.08 0.00 -0.04 2.70 3.00 3afrA1 VAL 296 H 0.18 0.43 -0.14 -0.55 8.24 8.16 3afrA1 VAL 296 HA 0.07 0.09 0.33 -0.75 4.13 3.86 3afrA1 VAL 296 HB 0.17 0.04 0.02 -0.04 2.12 2.30 3afrA1 VAL 296 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.84 3afrA1 VAL 296 HG23 0.13 0.04 -0.10 -0.04 0.95 0.97 3afrA1 SER 297 H 0.12 0.47 -0.21 -0.55 8.46 8.28 3afrA1 SER 297 HA 0.10 0.19 0.56 -0.75 4.49 4.58 3afrA1 SER 297 HB2 0.07 -0.04 0.18 -0.04 3.95 4.12 3afrA1 SER 297 HB3 0.09 -0.08 0.13 -0.04 3.93 4.03 3afrA1 LYS 298 H 0.09 0.34 -0.54 -0.55 8.42 7.75 3afrA1 LYS 298 HA 0.04 0.28 0.71 -0.75 4.32 4.61 3afrA1 LYS 298 HB2 0.08 0.14 0.19 -0.04 1.87 2.24 3afrA1 LYS 298 HB3 0.06 -0.24 0.19 -0.04 1.79 1.76 3afrA1 LYS 298 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 3afrA1 LYS 298 HG3 0.06 0.07 -0.01 -0.04 1.46 1.53 3afrA1 LYS 298 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.64 3afrA1 LYS 298 HD3 0.05 0.03 0.09 -0.04 1.68 1.81 3afrA1 LYS 298 HE2 0.04 -0.30 0.06 -0.04 2.99 2.75 3afrA1 LYS 298 HE3 0.03 0.12 -0.08 -0.04 2.99 3.02 3afrA1 ALA 299 H 0.08 0.36 -0.57 -0.55 8.40 7.72 3afrA1 ALA 299 HA 0.04 0.04 0.68 -0.75 4.34 4.34 3afrA1 ALA 299 HB3 0.09 0.03 -0.00 -0.04 1.41 1.49 3afrA1 GLY 300 H 0.03 0.27 -0.13 -0.55 8.43 8.05 3afrA1 GLY 300 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 3afrA1 GLY 300 HA3 -0.12 0.15 0.74 -0.51 4.01 4.27 3afrA1 HIS 301 H 0.08 0.19 0.15 -0.55 8.41 8.30 3afrA1 HIS 301 HA 0.01 0.18 0.95 -0.75 4.63 5.01 3afrA1 HIS 301 HB2 0.03 0.07 -0.06 -0.04 3.26 3.26 3afrA1 HIS 301 HB3 0.03 -0.08 -0.00 -0.04 3.20 3.11 3afrA1 HIS 301 HD2 0.03 0.03 -0.28 -0.04 6.97 6.71 3afrA1 HIS 301 HE1 -0.19 0.00 -0.13 -0.04 7.75 7.40 3afrA1 THR 302 H 0.12 0.13 0.18 -0.55 8.28 8.15 3afrA1 THR 302 HA 0.07 0.31 0.92 -0.75 4.39 4.92 3afrA1 THR 302 HB 0.04 -0.07 0.20 -0.04 4.32 4.45 3afrA1 THR 302 HG23 0.02 0.06 -0.04 -0.04 1.22 1.22 3afrA1 LEU 303 H 0.05 0.26 0.19 -0.55 8.37 8.32 3afrA1 LEU 303 HA 0.07 0.01 0.49 -0.75 4.35 4.16 3afrA1 LEU 303 HB2 0.04 0.04 0.14 -0.04 1.64 1.82 3afrA1 LEU 303 HB3 0.05 0.05 0.02 -0.04 1.64 1.71 3afrA1 LEU 303 HG 0.06 0.05 0.06 -0.04 1.64 1.77 3afrA1 LEU 303 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 3afrA1 LEU 303 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 3afrA1 GLU 304 H 0.04 0.07 -0.25 -0.55 8.60 7.91 3afrA1 GLU 304 HA 0.03 0.08 0.35 -0.75 4.29 3.99 3afrA1 GLU 304 HB2 0.03 -0.09 0.06 -0.04 2.09 2.05 3afrA1 GLU 304 HB3 0.03 0.09 -0.07 -0.04 1.99 1.99 3afrA1 GLU 304 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 3afrA1 GLU 304 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 3afrA1 LEU 305 H 0.06 0.19 -0.47 -0.55 8.37 7.60 3afrA1 LEU 305 HA 0.02 0.23 0.92 -0.75 4.35 4.77 3afrA1 LEU 305 HB2 0.04 -0.01 -0.09 -0.04 1.64 1.54 3afrA1 LEU 305 HB3 0.06 0.02 0.03 -0.04 1.64 1.71 3afrA1 LEU 305 HG -0.04 -0.01 -0.19 -0.04 1.64 1.36 3afrA1 LEU 305 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.93 3afrA1 LEU 305 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.67 3afrA1 ILE 306 H 0.07 0.39 0.16 -0.55 8.25 8.32 3afrA1 ILE 306 HA 0.10 0.09 0.38 -0.75 4.18 3.99 3afrA1 ILE 306 HB 0.10 -0.10 0.01 -0.04 1.89 1.86 3afrA1 ILE 306 HG12 0.10 0.02 -0.13 -0.04 1.49 1.44 3afrA1 ILE 306 HG13 0.10 0.11 -0.12 -0.04 1.21 1.26 3afrA1 ILE 306 HG23 0.18 0.00 -0.13 -0.04 0.93 0.94 3afrA1 ILE 306 HD13 0.12 0.01 -0.32 -0.04 0.88 0.65 3afrA1 GLU 307 H 0.07 0.36 0.03 -0.55 8.60 8.50 3afrA1 GLU 307 HA 0.07 0.01 0.43 -0.75 4.29 4.04 3afrA1 GLU 307 HB2 0.05 -0.09 0.11 -0.04 2.09 2.12 3afrA1 GLU 307 HB3 0.04 0.21 0.08 -0.04 1.99 2.29 3afrA1 GLU 307 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.28 3afrA1 GLU 307 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 3afrA1 PRO 308 HA 0.05 0.02 0.41 -0.51 4.44 4.41 3afrA1 PRO 308 HB2 0.02 0.10 0.02 -0.04 2.28 2.38 3afrA1 PRO 308 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 3afrA1 PRO 308 HG2 0.02 0.29 0.13 -0.04 2.03 2.44 3afrA1 PRO 308 HG3 0.03 -0.05 0.02 -0.04 2.03 1.98 3afrA1 PRO 308 HD2 0.04 0.01 -0.62 -0.04 3.68 3.08 3afrA1 PRO 308 HD3 0.04 0.12 -0.04 -0.04 3.65 3.73 3afrA1 LEU 309 H 0.07 0.49 -0.31 -0.55 8.37 8.08 3afrA1 LEU 309 HA 0.09 0.02 0.38 -0.75 4.35 4.09 3afrA1 LEU 309 HB2 0.06 0.05 0.07 -0.04 1.64 1.77 3afrA1 LEU 309 HB3 0.15 0.11 0.16 -0.04 1.64 2.02 3afrA1 LEU 309 HG 0.44 -0.02 -0.30 -0.04 1.64 1.72 3afrA1 LEU 309 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.04 3afrA1 LEU 309 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.84 3afrA1 ILE 310 H 0.11 0.60 -0.09 -0.55 8.25 8.32 3afrA1 ILE 310 HA -0.14 0.02 0.38 -0.75 4.18 3.68 3afrA1 ILE 310 HB 0.06 0.10 0.15 -0.04 1.89 2.15 3afrA1 ILE 310 HG12 0.16 0.32 0.08 -0.04 1.49 2.01 3afrA1 ILE 310 HG13 0.12 -0.08 0.00 -0.04 1.21 1.21 3afrA1 ILE 310 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 3afrA1 ILE 310 HD13 0.13 -0.02 -0.07 -0.04 0.88 0.88 3afrA1 LYS 311 H 0.04 0.58 -0.14 -0.55 8.42 8.35 3afrA1 LYS 311 HA -0.00 -0.02 0.38 -0.75 4.32 3.91 3afrA1 LYS 311 HB2 0.03 0.08 0.12 -0.04 1.87 2.05 3afrA1 LYS 311 HB3 0.05 0.14 0.08 -0.04 1.79 2.02 3afrA1 LYS 311 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.41 3afrA1 LYS 311 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.39 3afrA1 LYS 311 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 3afrA1 LYS 311 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3afrA1 LYS 311 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3afrA1 LYS 311 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3afrA1 PHE 312 H 0.14 0.57 -0.28 -0.55 8.34 8.23 3afrA1 PHE 312 HA -0.05 -0.02 0.42 -0.75 4.62 4.21 3afrA1 PHE 312 HB2 -0.03 0.00 0.07 -0.04 3.15 3.15 3afrA1 PHE 312 HB3 -0.04 0.21 0.19 -0.04 3.06 3.39 3afrA1 PHE 312 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.14 3afrA1 PHE 312 HE2 -0.01 0.03 -0.10 -0.04 7.38 7.26 3afrA1 PHE 312 HZ -0.02 -0.00 -0.10 -0.04 7.32 7.15 3afrA1 GLN 313 H -0.10 0.59 -0.07 -0.55 8.47 8.35 3afrA1 GLN 313 HA -0.40 0.03 0.36 -0.75 4.36 3.59 3afrA1 GLN 313 HB2 -1.29 0.09 0.12 -0.04 2.15 1.03 3afrA1 GLN 313 HB3 -1.93 -0.06 -0.05 -0.04 2.02 -0.06 3afrA1 GLN 313 HG2 0.01 0.24 0.02 -0.04 2.40 2.62 3afrA1 GLN 313 HG3 -0.48 -0.07 -0.09 -0.04 2.39 1.70 3afrA1 GLN 313 HE21 0.39 0.50 0.03 -0.04 6.97 7.84 3afrA1 GLN 313 HE22 0.43 -0.07 -0.05 -0.04 7.69 7.96 3afrA1 VAL 314 H -0.27 0.58 -0.19 -0.55 8.24 7.82 3afrA1 VAL 314 HA 0.02 -0.00 0.42 -0.75 4.13 3.82 3afrA1 VAL 314 HB -0.04 0.11 0.12 -0.04 2.12 2.27 3afrA1 VAL 314 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3afrA1 VAL 314 HG23 0.09 0.02 0.00 -0.04 0.95 1.02 3afrA1 GLY 315 H -0.15 0.55 -0.13 -0.55 8.43 8.16 3afrA1 GLY 315 HA2 -0.07 0.01 0.41 -0.51 4.01 3.85 3afrA1 GLY 315 HA3 -0.11 0.05 0.30 -0.51 4.01 3.74 3afrA1 LEU 316 H -0.35 0.54 -0.18 -0.55 8.37 7.82 3afrA1 LEU 316 HA -0.20 0.03 0.43 -0.75 4.35 3.85 3afrA1 LEU 316 HB2 -0.76 0.03 0.07 -0.04 1.64 0.93 3afrA1 LEU 316 HB3 -0.37 0.09 0.12 -0.04 1.64 1.44 3afrA1 LEU 316 HG -0.09 -0.02 -0.18 -0.04 1.64 1.32 3afrA1 LEU 316 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.76 3afrA1 LEU 316 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.73 3afrA1 LYS 317 H -0.13 0.62 -0.09 -0.55 8.42 8.27 3afrA1 LYS 317 HA -0.01 0.03 0.44 -0.75 4.32 4.02 3afrA1 LYS 317 HB2 0.04 0.22 0.23 -0.04 1.87 2.32 3afrA1 LYS 317 HB3 0.04 -0.06 0.02 -0.04 1.79 1.75 3afrA1 LYS 317 HG2 0.09 0.06 0.07 -0.04 1.46 1.64 3afrA1 LYS 317 HG3 0.24 -0.07 -0.04 -0.04 1.46 1.54 3afrA1 LYS 317 HD2 0.04 -0.13 0.03 -0.04 1.69 1.59 3afrA1 LYS 317 HD3 0.03 -0.07 0.10 -0.04 1.68 1.70 3afrA1 LYS 317 HE2 0.02 -0.10 0.06 -0.04 2.99 2.93 3afrA1 LYS 317 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 3afrA1 LYS 318 H -0.04 0.53 -0.23 -0.55 8.42 8.12 3afrA1 LYS 318 HA 0.00 -0.01 0.32 -0.75 4.32 3.88 3afrA1 LYS 318 HB2 -0.03 0.14 0.07 -0.04 1.87 2.02 3afrA1 LYS 318 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.78 3afrA1 LYS 318 HG2 0.00 -0.09 0.04 -0.04 1.46 1.38 3afrA1 LYS 318 HG3 -0.01 0.26 0.12 -0.04 1.46 1.79 3afrA1 LYS 318 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.59 3afrA1 LYS 318 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 3afrA1 LYS 318 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3afrA1 LYS 318 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 3afrA1 LEU 319 H -0.03 0.42 -0.82 -0.55 8.37 7.40 3afrA1 LEU 319 HA -0.01 0.10 0.63 -0.75 4.35 4.32 3afrA1 LEU 319 HB2 -0.03 0.14 0.07 -0.04 1.64 1.78 3afrA1 LEU 319 HB3 -0.02 -0.10 0.05 -0.04 1.64 1.52 3afrA1 LEU 319 HG -0.07 0.28 0.04 -0.04 1.64 1.86 3afrA1 LEU 319 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 3afrA1 LEU 319 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 3afrA1 ASN 320 H 0.02 0.60 -0.14 -0.55 8.53 8.46 3afrA1 ASN 320 HA 0.05 0.04 0.34 -0.75 4.76 4.43 3afrA1 ASN 320 HB2 0.11 0.07 -0.10 -0.04 2.88 2.91 3afrA1 ASN 320 HB3 0.09 -0.07 0.13 -0.04 2.79 2.90 3afrA1 ASN 320 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.91 3afrA1 ASN 320 HD22 0.06 0.01 -0.16 -0.04 7.74 7.61 3afrA1 LEU 321 H 0.05 0.07 -0.21 -0.55 8.37 7.74 3afrA1 LEU 321 HA 0.14 0.09 0.32 -0.75 4.35 4.15 3afrA1 LEU 321 HB2 0.07 -0.01 -0.07 -0.04 1.64 1.58 3afrA1 LEU 321 HB3 0.09 -0.11 -0.04 -0.04 1.64 1.54 3afrA1 LEU 321 HG 0.03 0.08 -0.07 -0.04 1.64 1.63 3afrA1 LEU 321 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 3afrA1 LEU 321 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 3afrA1 HIS 322 H 0.17 0.06 0.19 -0.55 8.41 8.29 3afrA1 HIS 322 HA 0.03 0.21 0.62 -0.75 4.63 4.74 3afrA1 HIS 322 HB2 0.16 -0.15 0.14 -0.04 3.26 3.37 3afrA1 HIS 322 HB3 0.10 -0.07 0.12 -0.04 3.20 3.30 3afrA1 HIS 322 HD2 -0.06 0.17 -0.09 -0.04 6.97 6.95 3afrA1 HIS 322 HE1 -0.27 0.32 0.11 -0.04 7.75 7.87 3afrA1 GLU 323 H 0.07 0.24 0.15 -0.55 8.60 8.51 3afrA1 GLU 323 HA 0.04 0.12 0.32 -0.75 4.29 4.02 3afrA1 GLU 323 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 3afrA1 GLU 323 HB3 0.06 -0.03 0.09 -0.04 1.99 2.07 3afrA1 GLU 323 HG2 0.07 -0.04 -0.09 -0.04 2.34 2.24 3afrA1 GLU 323 HG3 0.09 0.04 0.06 -0.04 2.34 2.49 3afrA1 GLU 324 H 0.03 0.06 -0.41 -0.55 8.60 7.73 3afrA1 GLU 324 HA -0.11 0.10 0.32 -0.75 4.29 3.85 3afrA1 GLU 324 HB2 -0.46 -0.03 0.01 -0.04 2.09 1.57 3afrA1 GLU 324 HB3 -0.74 0.03 -0.07 -0.04 1.99 1.17 3afrA1 GLU 324 HG2 -0.10 0.04 -0.01 -0.04 2.34 2.22 3afrA1 GLU 324 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.25 3afrA1 GLU 325 H -0.02 0.22 -0.18 -0.55 8.60 8.07 3afrA1 GLU 325 HA -0.06 0.05 0.50 -0.75 4.29 4.03 3afrA1 GLU 325 HB2 0.08 0.03 0.14 -0.04 2.09 2.30 3afrA1 GLU 325 HB3 0.05 0.04 0.02 -0.04 1.99 2.05 3afrA1 GLU 325 HG2 0.14 0.03 -0.01 -0.04 2.34 2.46 3afrA1 GLU 325 HG3 -0.01 -0.10 -0.02 -0.04 2.34 2.18 3afrA1 HIS 326 H 0.09 0.49 -0.25 -0.55 8.41 8.20 3afrA1 HIS 326 HA -0.06 0.03 0.31 -0.75 4.63 4.15 3afrA1 HIS 326 HB2 -0.05 0.02 -0.07 -0.04 3.26 3.12 3afrA1 HIS 326 HB3 -0.12 0.14 0.10 -0.04 3.20 3.27 3afrA1 HIS 326 HD2 -0.06 -0.03 -0.06 -0.04 6.97 6.79 3afrA1 HIS 326 HE1 -0.20 0.03 -0.02 -0.04 7.75 7.51 3afrA1 VAL 327 H -0.05 0.50 -0.16 -0.55 8.24 7.99 3afrA1 VAL 327 HA -0.28 0.08 0.41 -0.75 4.13 3.58 3afrA1 VAL 327 HB 0.12 0.01 -0.08 -0.04 2.12 2.12 3afrA1 VAL 327 HG13 -0.18 0.04 -0.04 -0.04 0.97 0.75 3afrA1 VAL 327 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 3afrA1 LEU 328 H -0.05 0.39 -0.27 -0.55 8.37 7.90 3afrA1 LEU 328 HA 0.02 0.03 0.42 -0.75 4.35 4.06 3afrA1 LEU 328 HB2 -0.03 0.10 0.17 -0.04 1.64 1.85 3afrA1 LEU 328 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.54 3afrA1 LEU 328 HG -0.05 0.02 0.03 -0.04 1.64 1.59 3afrA1 LEU 328 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.68 3afrA1 LEU 328 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 3afrA1 LEU 329 H -0.04 0.55 -0.24 -0.55 8.37 8.09 3afrA1 LEU 329 HA -0.00 -0.01 0.38 -0.75 4.35 3.96 3afrA1 LEU 329 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 3afrA1 LEU 329 HB3 -0.09 0.14 0.09 -0.04 1.64 1.74 3afrA1 LEU 329 HG -0.02 -0.02 -0.20 -0.04 1.64 1.36 3afrA1 LEU 329 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 3afrA1 LEU 329 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3afrA1 MET 330 H -0.16 0.47 -0.20 -0.55 8.47 8.04 3afrA1 MET 330 HA -0.07 0.02 0.37 -0.75 4.52 4.08 3afrA1 MET 330 HB2 -0.30 0.12 0.10 -0.04 2.15 2.02 3afrA1 MET 330 HB3 -0.26 -0.03 -0.03 -0.04 2.03 1.66 3afrA1 MET 330 HG2 -0.26 -0.07 0.00 -0.04 2.63 2.26 3afrA1 MET 330 HG3 -0.56 0.20 0.02 -0.04 2.56 2.18 3afrA1 MET 330 HE3 -0.94 0.01 -0.13 -0.04 2.10 1.00 3afrA1 ALA 331 H 0.12 0.46 -0.28 -0.55 8.40 8.16 3afrA1 ALA 331 HA 0.16 0.03 0.42 -0.75 4.34 4.19 3afrA1 ALA 331 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3afrA1 ILE 332 H 0.04 0.63 -0.13 -0.55 8.25 8.25 3afrA1 ILE 332 HA 0.04 0.01 0.40 -0.75 4.18 3.88 3afrA1 ILE 332 HB 0.03 0.10 0.12 -0.04 1.89 2.09 3afrA1 ILE 332 HG12 0.06 -0.06 -0.01 -0.04 1.49 1.43 3afrA1 ILE 332 HG13 0.04 0.12 0.03 -0.04 1.21 1.37 3afrA1 ILE 332 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 3afrA1 ILE 332 HD13 0.09 -0.03 -0.22 -0.04 0.88 0.67 3afrA1 CYS 333 H 0.02 0.53 -0.29 -0.55 8.50 8.21 3afrA1 CYS 333 HA 0.01 -0.03 0.31 -0.75 4.58 4.12 3afrA1 CYS 333 HB2 -0.00 -0.02 0.03 -0.04 2.97 2.94 3afrA1 CYS 333 HB3 0.00 0.14 0.10 -0.04 2.97 3.17 3afrA1 ILE 334 H 0.06 0.40 -0.30 -0.55 8.25 7.86 3afrA1 ILE 334 HA 0.06 0.02 0.43 -0.75 4.18 3.94 3afrA1 ILE 334 HB 0.07 0.12 0.15 -0.04 1.89 2.19 3afrA1 ILE 334 HG12 0.05 -0.08 -0.04 -0.04 1.49 1.38 3afrA1 ILE 334 HG13 0.07 0.15 0.04 -0.04 1.21 1.43 3afrA1 ILE 334 HG23 0.08 -0.03 -0.19 -0.04 0.93 0.75 3afrA1 ILE 334 HD13 0.16 -0.03 -0.07 -0.04 0.88 0.90 3afrA1 VAL 335 H 0.07 0.53 -0.18 -0.55 8.24 8.12 3afrA1 VAL 335 HA 0.10 0.07 0.63 -0.75 4.13 4.17 3afrA1 VAL 335 HB 0.07 0.01 0.16 -0.04 2.12 2.32 3afrA1 VAL 335 HG13 0.05 -0.03 -0.01 -0.04 0.97 0.93 3afrA1 VAL 335 HG23 0.18 0.03 -0.06 -0.04 0.95 1.05 3afrA1 SER 336 H 0.04 0.43 -0.26 -0.55 8.46 8.13 3afrA1 SER 336 HA 0.02 0.17 0.80 -0.75 4.49 4.73 3afrA1 SER 336 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 3afrA1 SER 336 HB3 0.01 -0.17 -0.00 -0.04 3.93 3.73 3afrA1 PRO 337 HA 0.00 0.05 0.42 -0.51 4.44 4.41 3afrA1 PRO 337 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 3afrA1 PRO 337 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 3afrA1 PRO 337 HG2 0.01 0.02 -0.00 -0.04 2.03 2.01 3afrA1 PRO 337 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 3afrA1 PRO 337 HD2 0.02 0.11 0.21 -0.04 3.68 3.97 3afrA1 PRO 337 HD3 0.02 0.29 0.08 -0.04 3.65 4.00 3afrA1 ASP 338 H 0.00 0.10 -0.37 -0.55 8.40 7.59 3afrA1 ASP 338 HA -0.00 0.20 0.76 -0.75 4.63 4.83 3afrA1 ASP 338 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.76 3afrA1 ASP 338 HB3 0.00 -0.04 -0.02 -0.04 2.70 2.59 3afrA1 ARG 339 H 0.00 0.24 -0.29 -0.55 8.46 7.85 3afrA1 ARG 339 HA -0.00 0.07 0.42 -0.75 4.34 4.08 3afrA1 ARG 339 HB2 0.00 -0.07 -0.02 -0.04 1.90 1.77 3afrA1 ARG 339 HB3 0.00 0.09 0.02 -0.04 1.80 1.87 3afrA1 ARG 339 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 3afrA1 ARG 339 HG3 0.02 0.06 0.09 -0.04 1.67 1.79 3afrA1 ARG 339 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 3afrA1 ARG 339 HD3 -0.01 -0.09 -0.05 -0.04 3.22 3.03 3afrA1 PRO 340 HA -0.00 0.01 0.46 -0.51 4.44 4.39 3afrA1 PRO 340 HB2 -0.00 0.00 0.02 -0.04 2.28 2.27 3afrA1 PRO 340 HB3 -0.00 0.02 0.14 -0.04 2.02 2.13 3afrA1 PRO 340 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 3afrA1 PRO 340 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 3afrA1 PRO 340 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 3afrA1 PRO 340 HD3 -0.01 0.14 0.23 -0.04 3.65 3.97 3afrA1 GLY 341 H -0.00 0.12 0.16 -0.55 8.43 8.15 3afrA1 GLY 341 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.77 3afrA1 GLY 341 HA3 -0.00 0.14 0.52 -0.51 4.01 4.16 3afrA1 VAL 342 H -0.01 0.33 -0.29 -0.55 8.24 7.73 3afrA1 VAL 342 HA -0.01 -0.02 0.46 -0.75 4.13 3.80 3afrA1 VAL 342 HB -0.01 0.12 0.03 -0.04 2.12 2.23 3afrA1 VAL 342 HG13 -0.02 -0.07 -0.29 -0.04 0.97 0.55 3afrA1 VAL 342 HG23 -0.00 0.06 -0.14 -0.04 0.95 0.83 3afrA1 GLN 343 H -0.02 0.03 0.12 -0.55 8.47 8.06 3afrA1 GLN 343 HA -0.01 0.23 0.75 -0.75 4.36 4.57 3afrA1 GLN 343 HB2 -0.02 -0.16 0.22 -0.04 2.15 2.14 3afrA1 GLN 343 HB3 -0.02 0.01 0.05 -0.04 2.02 2.03 3afrA1 GLN 343 HG2 -0.01 0.16 -0.02 -0.04 2.40 2.48 3afrA1 GLN 343 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.31 3afrA1 GLN 343 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.84 3afrA1 GLN 343 HE22 -0.01 0.15 -0.24 -0.04 7.69 7.55 3afrA1 ASP 344 H -0.03 0.10 0.10 -0.55 8.40 8.02 3afrA1 ASP 344 HA -0.02 0.17 0.63 -0.75 4.63 4.66 3afrA1 ASP 344 HB2 -0.03 0.05 0.17 -0.04 2.71 2.86 3afrA1 ASP 344 HB3 -0.04 0.01 0.26 -0.04 2.70 2.89 3afrA1 ALA 345 H -0.01 0.68 -0.21 -0.55 8.40 8.31 3afrA1 ALA 345 HA -0.01 0.07 0.30 -0.75 4.34 3.95 3afrA1 ALA 345 HB3 -0.01 0.07 0.04 -0.04 1.41 1.47 3afrA1 LYS 346 H -0.01 0.11 -0.24 -0.55 8.42 7.72 3afrA1 LYS 346 HA -0.00 0.14 0.52 -0.75 4.32 4.23 3afrA1 LYS 346 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 3afrA1 LYS 346 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 3afrA1 LYS 346 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 3afrA1 LYS 346 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 3afrA1 LYS 346 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 3afrA1 LYS 346 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 3afrA1 LYS 346 HE2 -0.00 0.02 0.00 -0.04 2.99 2.96 3afrA1 LYS 346 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 3afrA1 LEU 347 H -0.02 0.18 -0.18 -0.55 8.37 7.81 3afrA1 LEU 347 HA -0.01 0.07 0.46 -0.75 4.35 4.12 3afrA1 LEU 347 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 3afrA1 LEU 347 HB3 -0.03 0.11 0.15 -0.04 1.64 1.82 3afrA1 LEU 347 HG -0.03 0.03 -0.24 -0.04 1.64 1.35 3afrA1 LEU 347 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3afrA1 LEU 347 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 3afrA1 VAL 348 H -0.02 0.40 -0.13 -0.55 8.24 7.94 3afrA1 VAL 348 HA -0.02 0.06 0.28 -0.75 4.13 3.70 3afrA1 VAL 348 HB -0.01 0.09 0.03 -0.04 2.12 2.20 3afrA1 VAL 348 HG13 0.01 0.05 -0.46 -0.04 0.97 0.53 3afrA1 VAL 348 HG23 -0.04 0.05 -0.08 -0.04 0.95 0.83 3afrA1 GLU 349 H -0.00 0.37 -0.37 -0.55 8.60 8.05 3afrA1 GLU 349 HA 0.01 0.08 0.45 -0.75 4.29 4.08 3afrA1 GLU 349 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 3afrA1 GLU 349 HB3 0.00 0.07 0.14 -0.04 1.99 2.16 3afrA1 GLU 349 HG2 0.01 -0.04 -0.11 -0.04 2.34 2.16 3afrA1 GLU 349 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 3afrA1 ALA 350 H 0.00 0.51 -0.13 -0.55 8.40 8.23 3afrA1 ALA 350 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 3afrA1 ALA 350 HB3 0.00 0.02 0.13 -0.04 1.41 1.51 3afrA1 ILE 351 H 0.01 0.64 -0.16 -0.55 8.25 8.18 3afrA1 ILE 351 HA 0.02 -0.02 0.39 -0.75 4.18 3.82 3afrA1 ILE 351 HB 0.02 0.13 0.09 -0.04 1.89 2.09 3afrA1 ILE 351 HG12 0.01 -0.09 -0.01 -0.04 1.49 1.35 3afrA1 ILE 351 HG13 -0.00 0.20 0.03 -0.04 1.21 1.39 3afrA1 ILE 351 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 3afrA1 ILE 351 HD13 -0.03 -0.04 -0.26 -0.04 0.88 0.51 3afrA1 GLN 352 H 0.02 0.58 -0.11 -0.55 8.47 8.41 3afrA1 GLN 352 HA 0.04 0.03 0.45 -0.75 4.36 4.12 3afrA1 GLN 352 HB2 0.03 0.36 0.27 -0.04 2.15 2.78 3afrA1 GLN 352 HB3 0.03 -0.06 0.24 -0.04 2.02 2.18 3afrA1 GLN 352 HG2 0.05 -0.21 -0.07 -0.04 2.40 2.12 3afrA1 GLN 352 HG3 0.04 0.07 0.14 -0.04 2.39 2.60 3afrA1 GLN 352 HE21 0.02 -0.18 0.02 -0.04 6.97 6.79 3afrA1 GLN 352 HE22 0.03 0.45 -0.03 -0.04 7.69 8.10 3afrA1 ASP 353 H 0.02 0.84 0.00 -0.55 8.40 8.71 3afrA1 ASP 353 HA 0.03 -0.05 0.40 -0.75 4.63 4.26 3afrA1 ASP 353 HB2 0.01 0.15 0.19 -0.04 2.71 3.02 3afrA1 ASP 353 HB3 0.01 -0.09 0.00 -0.04 2.70 2.58 3afrA1 ARG 354 H 0.02 0.54 -0.26 -0.55 8.46 8.20 3afrA1 ARG 354 HA 0.02 -0.06 0.42 -0.75 4.34 3.96 3afrA1 ARG 354 HB2 0.02 -0.04 0.11 -0.04 1.90 1.94 3afrA1 ARG 354 HB3 0.02 0.29 0.16 -0.04 1.80 2.23 3afrA1 ARG 354 HG2 0.02 0.07 -0.16 -0.04 1.67 1.57 3afrA1 ARG 354 HG3 0.02 -0.13 0.00 -0.04 1.67 1.53 3afrA1 ARG 354 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 3afrA1 ARG 354 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.12 3afrA1 LEU 355 H 0.03 0.49 -0.23 -0.55 8.37 8.11 3afrA1 LEU 355 HA 0.02 -0.00 0.55 -0.75 4.35 4.16 3afrA1 LEU 355 HB2 0.04 0.16 0.18 -0.04 1.64 1.98 3afrA1 LEU 355 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 3afrA1 LEU 355 HG 0.03 0.28 0.09 -0.04 1.64 1.99 3afrA1 LEU 355 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 3afrA1 LEU 355 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 3afrA1 SER 356 H 0.05 0.71 0.07 -0.55 8.46 8.75 3afrA1 SER 356 HA 0.13 0.01 0.40 -0.75 4.49 4.27 3afrA1 SER 356 HB2 0.04 0.09 0.18 -0.04 3.95 4.22 3afrA1 SER 356 HB3 0.11 -0.08 0.01 -0.04 3.93 3.93 3afrA1 ASN 357 H 0.01 0.83 -0.02 -0.55 8.53 8.80 3afrA1 ASN 357 HA -0.07 -0.01 0.43 -0.75 4.76 4.35 3afrA1 ASN 357 HB2 0.00 0.11 0.11 -0.04 2.88 3.07 3afrA1 ASN 357 HB3 -0.01 -0.06 -0.00 -0.04 2.79 2.68 3afrA1 ASN 357 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 3afrA1 ASN 357 HD22 0.00 0.02 -0.16 -0.04 7.74 7.56 3afrA1 THR 358 H 0.02 0.43 -0.37 -0.55 8.28 7.81 3afrA1 THR 358 HA 0.05 -0.06 0.45 -0.75 4.39 4.07 3afrA1 THR 358 HB 0.03 0.23 0.26 -0.04 4.32 4.80 3afrA1 THR 358 HG23 0.04 -0.04 -0.05 -0.04 1.22 1.13 3afrA1 LEU 359 H 0.05 0.67 -0.08 -0.55 8.37 8.46 3afrA1 LEU 359 HA 0.10 -0.03 0.38 -0.75 4.35 4.05 3afrA1 LEU 359 HB2 0.08 0.02 0.08 -0.04 1.64 1.79 3afrA1 LEU 359 HB3 0.13 0.15 0.22 -0.04 1.64 2.10 3afrA1 LEU 359 HG 0.26 -0.04 -0.26 -0.04 1.64 1.55 3afrA1 LEU 359 HD13 0.10 -0.02 0.02 -0.04 0.93 0.99 3afrA1 LEU 359 HD23 0.20 0.00 -0.06 -0.04 0.89 0.98 3afrA1 GLN 360 H -0.06 0.83 0.04 -0.55 8.47 8.73 3afrA1 GLN 360 HA -0.09 -0.05 0.39 -0.75 4.36 3.85 3afrA1 GLN 360 HB2 -0.18 0.06 0.13 -0.04 2.15 2.12 3afrA1 GLN 360 HB3 -0.26 -0.05 0.04 -0.04 2.02 1.71 3afrA1 GLN 360 HG2 -1.49 -0.11 0.03 -0.04 2.40 0.80 3afrA1 GLN 360 HG3 -0.50 0.40 0.08 -0.04 2.39 2.33 3afrA1 GLN 360 HE21 -0.18 -0.02 -0.08 -0.04 6.97 6.64 3afrA1 GLN 360 HE22 -0.23 -0.01 -0.36 -0.04 7.69 7.06 3afrA1 THR 361 H -0.00 0.61 -0.21 -0.55 8.28 8.13 3afrA1 THR 361 HA -0.01 0.03 0.45 -0.75 4.39 4.11 3afrA1 THR 361 HB 0.04 0.07 0.15 -0.04 4.32 4.55 3afrA1 THR 361 HG23 0.02 -0.00 -0.24 -0.04 1.22 0.95 3afrA1 TYR 362 H 0.17 0.71 -0.06 -0.55 8.29 8.56 3afrA1 TYR 362 HA 0.04 -0.05 0.39 -0.75 4.56 4.19 3afrA1 TYR 362 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 3afrA1 TYR 362 HB3 0.05 0.13 0.17 -0.04 2.98 3.29 3afrA1 TYR 362 HD2 0.07 0.04 -0.16 -0.04 7.15 7.06 3afrA1 TYR 362 HE2 0.11 0.01 -0.06 -0.04 6.85 6.86 3afrA1 ILE 363 H 0.16 0.62 -0.16 -0.55 8.25 8.32 3afrA1 ILE 363 HA 0.10 -0.02 0.43 -0.75 4.18 3.94 3afrA1 ILE 363 HB 0.05 0.13 0.16 -0.04 1.89 2.19 3afrA1 ILE 363 HG12 0.13 -0.04 0.01 -0.04 1.49 1.55 3afrA1 ILE 363 HG13 0.20 0.23 0.06 -0.04 1.21 1.65 3afrA1 ILE 363 HG23 -0.03 -0.03 -0.05 -0.04 0.93 0.78 3afrA1 ILE 363 HD13 0.12 -0.05 -0.10 -0.04 0.88 0.81 3afrA1 ARG 364 H -0.00 0.39 -0.17 -0.55 8.46 8.14 3afrA1 ARG 364 HA -0.01 0.03 0.45 -0.75 4.34 4.06 3afrA1 ARG 364 HB2 -0.02 0.12 0.20 -0.04 1.90 2.16 3afrA1 ARG 364 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.76 3afrA1 ARG 364 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 3afrA1 ARG 364 HG3 -0.02 0.13 0.14 -0.04 1.67 1.88 3afrA1 ARG 364 HD2 -0.03 -0.09 -0.00 -0.04 3.22 3.05 3afrA1 ARG 364 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 3afrA1 CYS 365 H -0.08 0.37 -0.18 -0.55 8.50 8.06 3afrA1 CYS 365 HA -0.04 0.16 0.84 -0.75 4.58 4.79 3afrA1 CYS 365 HB2 -0.09 -0.01 0.10 -0.04 2.97 2.93 3afrA1 CYS 365 HB3 -0.05 -0.07 0.02 -0.04 2.97 2.82 3afrA1 ARG 366 H -0.34 0.75 0.17 -0.55 8.46 8.48 3afrA1 ARG 366 HA -0.12 0.21 1.01 -0.75 4.34 4.68 3afrA1 ARG 366 HB2 -1.31 0.03 0.05 -0.04 1.90 0.62 3afrA1 ARG 366 HB3 -0.22 -0.06 0.13 -0.04 1.80 1.61 3afrA1 ARG 366 HG2 -0.35 -0.04 -0.03 -0.04 1.67 1.20 3afrA1 ARG 366 HG3 -0.25 -0.07 0.01 -0.04 1.67 1.31 3afrA1 ARG 366 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 3afrA1 ARG 366 HD3 -0.09 0.16 -0.22 -0.04 3.22 3.03 3afrA1 HIS 367 H -0.06 0.40 -0.01 -0.55 8.41 8.20 3afrA1 HIS 367 HA 0.07 0.19 1.00 -0.75 4.63 5.13 3afrA1 HIS 367 HB2 -0.14 -0.14 0.07 -0.04 3.26 3.01 3afrA1 HIS 367 HB3 -0.07 0.04 0.17 -0.04 3.20 3.31 3afrA1 HIS 367 HD2 -0.01 0.15 -0.28 -0.04 6.97 6.78 3afrA1 HIS 367 HE1 -0.19 0.11 -0.01 -0.04 7.75 7.62 3afrA1 PRO 368 HA 0.06 0.14 0.51 -0.51 4.44 4.65 3afrA1 PRO 368 HB2 0.07 0.01 0.02 -0.04 2.28 2.34 3afrA1 PRO 368 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 3afrA1 PRO 368 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 3afrA1 PRO 368 HG3 0.03 0.07 -0.02 -0.04 2.03 2.06 3afrA1 PRO 368 HD2 0.03 0.04 0.21 -0.04 3.68 3.91 3afrA1 PRO 368 HD3 0.05 0.40 0.37 -0.04 3.65 4.43 3afrA1 PRO 369 HA 0.06 -0.22 0.35 -0.51 4.44 4.12 3afrA1 PRO 369 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 3afrA1 PRO 369 HB3 0.03 0.03 0.09 -0.04 2.02 2.14 3afrA1 PRO 369 HG2 0.02 0.03 0.04 -0.04 2.03 2.09 3afrA1 PRO 369 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 3afrA1 PRO 369 HD2 0.04 0.09 0.23 -0.04 3.68 3.99 3afrA1 PRO 369 HD3 0.04 0.22 0.20 -0.04 3.65 4.08 3afrA1 PRO 370 HA 0.03 0.01 0.40 -0.51 4.44 4.36 3afrA1 PRO 370 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 3afrA1 PRO 370 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3afrA1 PRO 370 HG2 0.04 0.08 0.03 -0.04 2.03 2.13 3afrA1 PRO 370 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 3afrA1 PRO 370 HD2 0.04 0.15 0.28 -0.04 3.68 4.11 3afrA1 PRO 370 HD3 0.02 0.09 0.25 -0.04 3.65 3.97 3afrA1 GLY 371 H 0.09 0.30 -0.04 -0.55 8.43 8.23 3afrA1 GLY 371 HA2 0.05 0.07 0.33 -0.51 4.01 3.95 3afrA1 GLY 371 HA3 0.17 0.13 0.31 -0.51 4.01 4.10 3afrA1 SER 372 H 0.03 0.02 -0.64 -0.55 8.46 7.33 3afrA1 SER 372 HA -0.34 0.12 0.54 -0.75 4.49 4.06 3afrA1 SER 372 HB2 -0.05 -0.08 0.02 -0.04 3.95 3.81 3afrA1 SER 372 HB3 0.00 0.21 -0.27 -0.04 3.93 3.82 3afrA1 HIS 373 H 0.09 0.74 -0.18 -0.55 8.41 8.51 3afrA1 HIS 373 HA -0.02 -0.07 0.42 -0.75 4.63 4.21 3afrA1 HIS 373 HB2 -0.01 -0.04 0.17 -0.04 3.26 3.35 3afrA1 HIS 373 HB3 -0.02 0.11 0.16 -0.04 3.20 3.41 3afrA1 HIS 373 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.89 3afrA1 HIS 373 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 3afrA1 GLN 374 H -0.13 0.14 0.28 -0.55 8.47 8.21 3afrA1 GLN 374 HA -0.12 -0.06 0.38 -0.75 4.36 3.80 3afrA1 GLN 374 HB2 -0.42 0.28 -0.12 -0.04 2.15 1.84 3afrA1 GLN 374 HB3 -0.18 -0.09 0.20 -0.04 2.02 1.91 3afrA1 GLN 374 HG2 -0.19 -0.03 0.05 -0.04 2.40 2.19 3afrA1 GLN 374 HG3 -0.68 -0.03 -0.06 -0.04 2.39 1.57 3afrA1 GLN 374 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 3afrA1 GLN 374 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 3afrA1 LEU 375 H -0.07 0.53 -0.41 -0.55 8.37 7.87 3afrA1 LEU 375 HA -0.09 0.17 0.32 -0.75 4.35 4.00 3afrA1 LEU 375 HB2 -0.19 0.21 0.01 -0.04 1.64 1.63 3afrA1 LEU 375 HB3 -0.11 -0.06 0.07 -0.04 1.64 1.50 3afrA1 LEU 375 HG -0.07 -0.13 -0.21 -0.04 1.64 1.19 3afrA1 LEU 375 HD13 -0.10 0.04 0.04 -0.04 0.93 0.87 3afrA1 LEU 375 HD23 -0.40 0.02 -0.03 -0.04 0.89 0.43 3afrA1 TYR 376 H 0.09 0.13 -0.10 -0.55 8.29 7.87 3afrA1 TYR 376 HA -0.03 0.12 0.42 -0.75 4.56 4.31 3afrA1 TYR 376 HB2 -0.02 0.07 0.08 -0.04 3.06 3.15 3afrA1 TYR 376 HB3 -0.03 -0.04 0.07 -0.04 2.98 2.94 3afrA1 TYR 376 HD2 -0.01 -0.00 -0.09 -0.04 7.15 7.01 3afrA1 TYR 376 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 3afrA1 ALA 377 H 0.03 0.08 -0.23 -0.55 8.40 7.73 3afrA1 ALA 377 HA -0.16 0.04 0.39 -0.75 4.34 3.87 3afrA1 ALA 377 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 3afrA1 LYS 378 H -0.09 0.44 -0.32 -0.55 8.42 7.90 3afrA1 LYS 378 HA -0.07 0.01 0.47 -0.75 4.32 3.98 3afrA1 LYS 378 HB2 -0.08 0.14 0.14 -0.04 1.87 2.03 3afrA1 LYS 378 HB3 -0.06 -0.01 0.01 -0.04 1.79 1.68 3afrA1 LYS 378 HG2 -0.06 -0.09 0.01 -0.04 1.46 1.28 3afrA1 LYS 378 HG3 -0.09 0.11 0.07 -0.04 1.46 1.51 3afrA1 LYS 378 HD2 -0.07 0.07 -0.13 -0.04 1.69 1.52 3afrA1 LYS 378 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.53 3afrA1 LYS 378 HE2 -0.04 -0.10 -0.03 -0.04 2.99 2.78 3afrA1 LYS 378 HE3 -0.11 -0.04 -0.03 -0.04 2.99 2.77 3afrA1 MET 379 H -0.14 0.41 -0.20 -0.55 8.47 8.00 3afrA1 MET 379 HA -0.07 0.08 0.52 -0.75 4.52 4.30 3afrA1 MET 379 HB2 -0.16 0.07 0.19 -0.04 2.15 2.20 3afrA1 MET 379 HB3 -0.08 -0.05 0.01 -0.04 2.03 1.87 3afrA1 MET 379 HG2 -0.03 -0.02 -0.01 -0.04 2.63 2.53 3afrA1 MET 379 HG3 -0.06 0.26 0.06 -0.04 2.56 2.78 3afrA1 MET 379 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 3afrA1 ILE 380 H -0.31 0.55 -0.07 -0.55 8.25 7.86 3afrA1 ILE 380 HA -0.15 0.05 0.42 -0.75 4.18 3.74 3afrA1 ILE 380 HB -0.24 0.10 0.10 -0.04 1.89 1.81 3afrA1 ILE 380 HG12 -1.09 0.32 0.07 -0.04 1.49 0.75 3afrA1 ILE 380 HG13 -0.58 -0.06 -0.02 -0.04 1.21 0.51 3afrA1 ILE 380 HG23 -0.09 -0.02 -0.04 -0.04 0.93 0.74 3afrA1 ILE 380 HD13 -0.29 -0.02 -0.05 -0.04 0.88 0.48 3afrA1 GLN 381 H -0.10 0.34 -0.47 -0.55 8.47 7.70 3afrA1 GLN 381 HA -0.03 -0.01 0.41 -0.75 4.36 3.98 3afrA1 GLN 381 HB2 -0.04 0.06 0.12 -0.04 2.15 2.24 3afrA1 GLN 381 HB3 -0.04 0.22 0.14 -0.04 2.02 2.29 3afrA1 GLN 381 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 3afrA1 GLN 381 HG3 0.01 -0.01 -0.18 -0.04 2.39 2.16 3afrA1 GLN 381 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3afrA1 GLN 381 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 3afrA1 LYS 382 H -0.01 0.40 -0.33 -0.55 8.42 7.92 3afrA1 LYS 382 HA 0.21 0.01 0.42 -0.75 4.32 4.20 3afrA1 LYS 382 HB2 0.05 0.20 0.11 -0.04 1.87 2.19 3afrA1 LYS 382 HB3 0.27 -0.05 -0.00 -0.04 1.79 1.97 3afrA1 LYS 382 HG2 -0.05 0.26 0.11 -0.04 1.46 1.74 3afrA1 LYS 382 HG3 -0.12 -0.02 0.00 -0.04 1.46 1.28 3afrA1 LYS 382 HD2 -0.34 0.00 -0.03 -0.04 1.69 1.28 3afrA1 LYS 382 HD3 0.06 -0.09 -0.04 -0.04 1.68 1.57 3afrA1 LYS 382 HE2 -0.06 0.11 -0.05 -0.04 2.99 2.96 3afrA1 LYS 382 HE3 -0.13 0.08 -0.25 -0.04 2.99 2.64 3afrA1 LEU 383 H 0.01 0.36 -0.34 -0.55 8.37 7.85 3afrA1 LEU 383 HA 0.01 0.05 0.44 -0.75 4.35 4.09 3afrA1 LEU 383 HB2 -0.03 0.20 0.14 -0.04 1.64 1.91 3afrA1 LEU 383 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.55 3afrA1 LEU 383 HG -0.02 0.14 0.05 -0.04 1.64 1.76 3afrA1 LEU 383 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 3afrA1 LEU 383 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 3afrA1 ALA 384 H -0.01 0.38 -0.22 -0.55 8.40 8.00 3afrA1 ALA 384 HA -0.02 0.02 0.44 -0.75 4.34 4.02 3afrA1 ALA 384 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 3afrA1 ASP 385 H 0.04 0.53 -0.14 -0.55 8.40 8.28 3afrA1 ASP 385 HA -0.01 -0.02 0.39 -0.75 4.63 4.24 3afrA1 ASP 385 HB2 0.24 0.18 0.18 -0.04 2.71 3.27 3afrA1 ASP 385 HB3 0.13 -0.06 0.02 -0.04 2.70 2.75 3afrA1 LEU 386 H -0.09 0.49 -0.36 -0.55 8.37 7.87 3afrA1 LEU 386 HA -0.40 -0.03 0.43 -0.75 4.35 3.60 3afrA1 LEU 386 HB2 -0.10 0.21 0.18 -0.04 1.64 1.89 3afrA1 LEU 386 HB3 -0.17 -0.08 0.04 -0.04 1.64 1.39 3afrA1 LEU 386 HG -0.30 0.20 0.05 -0.04 1.64 1.55 3afrA1 LEU 386 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.82 3afrA1 LEU 386 HD23 -0.59 -0.03 0.01 -0.04 0.89 0.23 3afrA1 ARG 387 H -0.08 0.46 -0.23 -0.55 8.46 8.06 3afrA1 ARG 387 HA -0.07 0.05 0.47 -0.75 4.34 4.04 3afrA1 ARG 387 HB2 -0.04 0.14 0.16 -0.04 1.90 2.12 3afrA1 ARG 387 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.72 3afrA1 ARG 387 HG2 -0.04 0.26 0.12 -0.04 1.67 1.97 3afrA1 ARG 387 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.56 3afrA1 ARG 387 HD2 -0.04 -0.03 0.02 -0.04 3.22 3.14 3afrA1 ARG 387 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 3afrA1 SER 388 H -0.07 0.41 -0.19 -0.55 8.46 8.07 3afrA1 SER 388 HA -0.04 0.02 0.47 -0.75 4.49 4.18 3afrA1 SER 388 HB2 -0.05 0.17 0.12 -0.04 3.95 4.15 3afrA1 SER 388 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 3afrA1 LEU 389 H -0.13 0.47 -0.12 -0.55 8.37 8.04 3afrA1 LEU 389 HA -0.07 0.00 0.46 -0.75 4.35 3.99 3afrA1 LEU 389 HB2 -0.25 0.11 0.13 -0.04 1.64 1.59 3afrA1 LEU 389 HB3 -0.17 -0.04 -0.01 -0.04 1.64 1.37 3afrA1 LEU 389 HG -0.19 0.20 0.02 -0.04 1.64 1.63 3afrA1 LEU 389 HD13 -0.52 -0.01 -0.09 -0.04 0.93 0.27 3afrA1 LEU 389 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 3afrA1 ASN 390 H -0.12 0.69 -0.15 -0.55 8.53 8.41 3afrA1 ASN 390 HA -0.13 -0.02 0.38 -0.75 4.76 4.24 3afrA1 ASN 390 HB2 -0.12 0.13 0.17 -0.04 2.88 3.02 3afrA1 ASN 390 HB3 -0.08 0.08 0.18 -0.04 2.79 2.93 3afrA1 ASN 390 HD21 -0.08 0.29 0.18 -0.04 7.03 7.37 3afrA1 ASN 390 HD22 -0.08 -0.05 0.08 -0.04 7.74 7.64 3afrA1 GLU 391 H -0.05 0.57 -0.15 -0.55 8.60 8.43 3afrA1 GLU 391 HA -0.02 0.02 0.42 -0.75 4.29 3.96 3afrA1 GLU 391 HB2 -0.03 0.04 0.15 -0.04 2.09 2.21 3afrA1 GLU 391 HB3 -0.03 0.11 0.22 -0.04 1.99 2.26 3afrA1 GLU 391 HG2 -0.02 -0.02 -0.28 -0.04 2.34 1.98 3afrA1 GLU 391 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 3afrA1 GLU 392 H -0.02 0.59 -0.08 -0.55 8.60 8.54 3afrA1 GLU 392 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 3afrA1 GLU 392 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 3afrA1 GLU 392 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 3afrA1 GLU 392 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 3afrA1 GLU 392 HG3 0.02 -0.05 -0.19 -0.04 2.34 2.08 3afrA1 HIS 393 H 0.04 0.59 -0.31 -0.55 8.41 8.19 3afrA1 HIS 393 HA -0.03 -0.06 0.46 -0.75 4.63 4.25 3afrA1 HIS 393 HB2 -0.17 0.02 0.09 -0.04 3.26 3.17 3afrA1 HIS 393 HB3 -0.18 0.17 0.21 -0.04 3.20 3.36 3afrA1 HIS 393 HD2 -0.30 -0.04 -0.03 -0.04 6.97 6.55 3afrA1 HIS 393 HE1 -1.21 0.04 -0.04 -0.04 7.75 6.50 3afrA1 SER 394 H 0.02 0.68 -0.01 -0.55 8.46 8.60 3afrA1 SER 394 HA -0.01 0.06 0.45 -0.75 4.49 4.23 3afrA1 SER 394 HB2 -0.01 0.12 0.20 -0.04 3.95 4.22 3afrA1 SER 394 HB3 0.01 -0.06 0.04 -0.04 3.93 3.87 3afrA1 LYS 395 H -0.02 0.38 -0.28 -0.55 8.42 7.95 3afrA1 LYS 395 HA -0.02 0.05 0.50 -0.75 4.32 4.09 3afrA1 LYS 395 HB2 -0.01 0.10 0.18 -0.04 1.87 2.09 3afrA1 LYS 395 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.69 3afrA1 LYS 395 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 3afrA1 LYS 395 HG3 -0.01 0.24 0.09 -0.04 1.46 1.73 3afrA1 LYS 395 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 3afrA1 LYS 395 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 3afrA1 LYS 395 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3afrA1 LYS 395 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.92 3afrA1 GLN 396 H -0.02 0.59 0.03 -0.55 8.47 8.52 3afrA1 GLN 396 HA -0.04 -0.01 0.54 -0.75 4.36 4.09 3afrA1 GLN 396 HB2 0.11 0.13 0.19 -0.04 2.15 2.54 3afrA1 GLN 396 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 3afrA1 GLN 396 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 3afrA1 GLN 396 HG3 0.03 0.10 0.09 -0.04 2.39 2.58 3afrA1 GLN 396 HE21 0.07 -0.24 -0.02 -0.04 6.97 6.74 3afrA1 GLN 396 HE22 0.04 0.09 -0.03 -0.04 7.69 7.75 3afrA1 TYR 397 H -0.05 0.69 -0.16 -0.55 8.29 8.22 3afrA1 TYR 397 HA -0.10 0.00 0.40 -0.75 4.56 4.10 3afrA1 TYR 397 HB2 -0.45 0.00 0.08 -0.04 3.06 2.65 3afrA1 TYR 397 HB3 -0.15 0.11 0.12 -0.04 2.98 3.03 3afrA1 TYR 397 HD2 0.07 -0.01 -0.09 -0.04 7.15 7.08 3afrA1 TYR 397 HE2 0.14 0.02 -0.20 -0.04 6.85 6.77 3afrA1 ARG 398 H 0.01 0.45 -0.24 -0.55 8.46 8.13 3afrA1 ARG 398 HA -0.10 0.04 0.31 -0.75 4.34 3.83 3afrA1 ARG 398 HB2 -0.05 0.18 0.23 -0.04 1.90 2.22 3afrA1 ARG 398 HB3 -0.11 -0.09 -0.04 -0.04 1.80 1.53 3afrA1 ARG 398 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 3afrA1 ARG 398 HG3 0.05 0.19 0.11 -0.04 1.67 1.98 3afrA1 ARG 398 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.15 3afrA1 ARG 398 HD3 -0.07 -0.06 0.01 -0.04 3.22 3.05 3afrA1 SER 399 H -0.09 0.39 -0.19 -0.55 8.46 8.02 3afrA1 SER 399 HA -0.05 -0.02 0.40 -0.75 4.49 4.06 3afrA1 SER 399 HB2 -0.06 -0.04 0.12 -0.04 3.95 3.94 3afrA1 SER 399 HB3 -0.07 0.11 0.23 -0.04 3.93 4.16 3afrA1 LEU 400 H -0.15 0.75 0.02 -0.55 8.37 8.43 3afrA1 LEU 400 HA -0.10 -0.04 0.46 -0.75 4.35 3.91 3afrA1 LEU 400 HB2 -0.26 0.09 0.19 -0.04 1.64 1.61 3afrA1 LEU 400 HB3 -0.24 0.05 0.19 -0.04 1.64 1.60 3afrA1 LEU 400 HG -0.12 -0.09 0.06 -0.04 1.64 1.45 3afrA1 LEU 400 HD13 -0.18 0.04 0.04 -0.04 0.93 0.79 3afrA1 LEU 400 HD23 -0.10 -0.02 -0.37 -0.04 0.89 0.36 3afrA1 SER 401 H -0.36 0.81 -0.10 -0.55 8.46 8.26 3afrA1 SER 401 HA -0.15 -0.03 0.43 -0.75 4.49 3.99 3afrA1 SER 401 HB2 -0.23 -0.10 0.09 -0.04 3.95 3.67 3afrA1 SER 401 HB3 -0.73 -0.04 0.02 -0.04 3.93 3.14 3afrA1 PHE 402 H 0.05 0.33 -0.82 -0.55 8.34 7.35 3afrA1 PHE 402 HA -0.08 -0.00 0.41 -0.75 4.62 4.19 3afrA1 PHE 402 HB2 -0.08 0.12 0.22 -0.04 3.15 3.37 3afrA1 PHE 402 HB3 -0.07 -0.03 0.20 -0.04 3.06 3.12 3afrA1 PHE 402 HD2 -0.04 0.03 0.07 -0.04 7.28 7.30 3afrA1 PHE 402 HE2 -0.02 -0.04 0.00 -0.04 7.38 7.27 3afrA1 PHE 402 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.20 3afrA1 GLN 403 H -0.04 0.23 0.00 -0.55 8.47 8.12 3afrA1 GLN 403 HA -0.31 0.13 0.60 -0.75 4.36 4.03 3afrA1 GLN 403 HB2 -0.10 0.08 0.20 -0.04 2.15 2.29 3afrA1 GLN 403 HB3 -0.12 -0.16 0.06 -0.04 2.02 1.76 3afrA1 GLN 403 HG2 -0.31 0.02 0.06 -0.04 2.40 2.13 3afrA1 GLN 403 HG3 -0.19 0.06 0.07 -0.04 2.39 2.29 3afrA1 GLN 403 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.88 3afrA1 GLN 403 HE22 -0.06 0.05 0.04 -0.04 7.69 7.68 3afrA1 PRO 404 HA -0.04 0.12 0.35 -0.51 4.44 4.36 3afrA1 PRO 404 HB2 -0.06 -0.02 0.03 -0.04 2.28 2.20 3afrA1 PRO 404 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 3afrA1 PRO 404 HG2 -0.07 -0.00 0.11 -0.04 2.03 2.02 3afrA1 PRO 404 HG3 -0.05 0.13 0.13 -0.04 2.03 2.20 3afrA1 PRO 404 HD2 -0.14 0.01 0.24 -0.04 3.68 3.74 3afrA1 PRO 404 HD3 -0.20 0.32 0.38 -0.04 3.65 4.11 3afrA1 GLU 405 H -0.07 0.05 -0.45 -0.55 8.60 7.58 3afrA1 GLU 405 HA -0.04 0.07 0.37 -0.75 4.29 3.95 3afrA1 GLU 405 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.05 3afrA1 GLU 405 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.88 3afrA1 GLU 405 HG2 -0.03 0.06 -0.37 -0.04 2.34 1.96 3afrA1 GLU 405 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 3afrA1 ASN 406 H -0.06 0.49 -0.15 -0.55 8.53 8.27 3afrA1 ASN 406 HA -0.03 0.12 0.73 -0.75 4.76 4.82 3afrA1 ASN 406 HB2 -0.06 0.31 0.17 -0.04 2.88 3.26 3afrA1 ASN 406 HB3 -0.05 -0.02 0.01 -0.04 2.79 2.68 3afrA1 ASN 406 HD21 -0.05 -0.10 0.05 -0.04 7.03 6.89 3afrA1 ASN 406 HD22 -0.05 0.28 0.19 -0.04 7.74 8.11 3afrA1 SER 407 H -0.05 0.38 -0.04 -0.55 8.46 8.21 3afrA1 SER 407 HA -0.03 0.04 0.36 -0.75 4.49 4.11 3afrA1 SER 407 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.96 3afrA1 SER 407 HB3 -0.04 0.18 0.05 -0.04 3.93 4.08 3afrA1 MET 408 H -0.02 0.21 -0.74 -0.55 8.47 7.37 3afrA1 MET 408 HA -0.01 0.01 0.35 -0.75 4.52 4.12 3afrA1 MET 408 HB2 -0.02 0.28 0.11 -0.04 2.15 2.48 3afrA1 MET 408 HB3 -0.02 0.14 -0.03 -0.04 2.03 2.09 3afrA1 MET 408 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 3afrA1 MET 408 HG3 -0.01 -0.05 0.03 -0.04 2.56 2.49 3afrA1 MET 408 HE3 -0.01 0.02 0.01 -0.04 2.10 2.08 3afrA1 LYS 409 H -0.01 0.48 -0.42 -0.55 8.42 7.91 3afrA1 LYS 409 HA -0.01 0.06 0.57 -0.75 4.32 4.19 3afrA1 LYS 409 HB2 -0.01 0.12 0.04 -0.04 1.87 1.99 3afrA1 LYS 409 HB3 -0.00 -0.10 0.07 -0.04 1.79 1.71 3afrA1 LYS 409 HG2 -0.01 0.12 0.16 -0.04 1.46 1.69 3afrA1 LYS 409 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 3afrA1 LYS 409 HD2 -0.01 0.02 -0.14 -0.04 1.69 1.52 3afrA1 LYS 409 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.60 3afrA1 LYS 409 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 3afrA1 LYS 409 HE3 0.00 0.00 0.07 -0.04 2.99 3.03 3afrA1 LEU 410 H -0.00 0.27 -0.45 -0.55 8.37 7.64 3afrA1 LEU 410 HA -0.01 0.06 0.51 -0.75 4.35 4.16 3afrA1 LEU 410 HB2 0.03 0.16 0.04 -0.04 1.64 1.83 3afrA1 LEU 410 HB3 0.03 -0.22 0.15 -0.04 1.64 1.56 3afrA1 LEU 410 HG 0.02 0.09 0.02 -0.04 1.64 1.73 3afrA1 LEU 410 HD13 0.16 -0.00 -0.05 -0.04 0.93 1.00 3afrA1 LEU 410 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 3afrA1 THR 411 H -0.05 0.05 0.15 -0.55 8.28 7.88 3afrA1 THR 411 HA -0.04 0.36 0.93 -0.75 4.39 4.89 3afrA1 THR 411 HB -0.06 0.03 0.15 -0.04 4.32 4.40 3afrA1 THR 411 HG23 -0.10 0.04 -0.14 -0.04 1.22 0.98 3afrA1 PRO 412 HA -0.02 0.15 0.47 -0.51 4.44 4.53 3afrA1 PRO 412 HB2 -0.03 -0.02 0.09 -0.04 2.28 2.29 3afrA1 PRO 412 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 3afrA1 PRO 412 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 3afrA1 PRO 412 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 3afrA1 PRO 412 HD2 -0.03 0.07 0.23 -0.04 3.68 3.90 3afrA1 PRO 412 HD3 -0.02 0.27 0.21 -0.04 3.65 4.06 3afrA1 LEU 413 H -0.06 0.15 -0.10 -0.55 8.37 7.81 3afrA1 LEU 413 HA -0.07 0.10 0.42 -0.75 4.35 4.04 3afrA1 LEU 413 HB2 -0.07 0.02 0.08 -0.04 1.64 1.63 3afrA1 LEU 413 HB3 -0.11 -0.03 0.07 -0.04 1.64 1.52 3afrA1 LEU 413 HG -0.17 0.01 -0.23 -0.04 1.64 1.21 3afrA1 LEU 413 HD13 -0.07 -0.00 0.02 -0.04 0.93 0.83 3afrA1 LEU 413 HD23 -0.09 0.04 -0.02 -0.04 0.89 0.77 3afrA1 VAL 414 H -0.14 0.03 -0.24 -0.55 8.24 7.34 3afrA1 VAL 414 HA -0.52 0.05 0.39 -0.75 4.13 3.30 3afrA1 VAL 414 HB -0.11 -0.12 0.15 -0.04 2.12 2.00 3afrA1 VAL 414 HG13 -0.15 0.04 -0.11 -0.04 0.97 0.70 3afrA1 VAL 414 HG23 -0.27 0.01 0.03 -0.04 0.95 0.68 3afrA1 LEU 415 H -0.05 0.37 -0.29 -0.55 8.37 7.86 3afrA1 LEU 415 HA 0.14 0.16 0.43 -0.75 4.35 4.33 3afrA1 LEU 415 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 3afrA1 LEU 415 HB3 0.05 -0.02 -0.05 -0.04 1.64 1.58 3afrA1 LEU 415 HG 0.05 -0.05 -0.01 -0.04 1.64 1.59 3afrA1 LEU 415 HD13 0.02 0.01 -0.13 -0.04 0.93 0.78 3afrA1 LEU 415 HD23 0.12 0.00 0.03 -0.04 0.89 0.99 3afrA1 GLU 416 H -0.04 0.41 -0.13 -0.55 8.60 8.30 3afrA1 GLU 416 HA 0.01 0.11 0.34 -0.75 4.29 3.99 3afrA1 GLU 416 HB2 -0.02 0.06 0.12 -0.04 2.09 2.20 3afrA1 GLU 416 HB3 -0.04 -0.00 0.10 -0.04 1.99 2.01 3afrA1 GLU 416 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.25 3afrA1 GLU 416 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 3afrA1 VAL 417 H -0.12 0.52 -0.09 -0.55 8.24 8.00 3afrA1 VAL 417 HA -0.00 0.04 0.50 -0.75 4.13 3.91 3afrA1 VAL 417 HB -0.34 -0.00 0.13 -0.04 2.12 1.86 3afrA1 VAL 417 HG13 0.10 -0.02 -0.11 -0.04 0.97 0.91 3afrA1 VAL 417 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.82 3afrA1 PHE 418 H -0.18 0.47 0.02 -0.55 8.34 8.10 3afrA1 PHE 418 HA -0.20 0.06 0.55 -0.75 4.62 4.29 3afrA1 PHE 418 HB2 -0.70 0.21 0.10 -0.04 3.15 2.72 3afrA1 PHE 418 HB3 -1.23 -0.07 0.11 -0.04 3.06 1.83 3afrA1 PHE 418 HD2 -0.23 0.05 -0.14 -0.04 7.28 6.92 3afrA1 PHE 418 HE2 -0.09 -0.05 -0.05 -0.04 7.38 7.15 3afrA1 PHE 418 HZ -0.17 -0.03 -0.08 -0.04 7.32 6.99 3afrA1 GLY 419 H 0.07 0.20 -0.68 -0.55 8.43 7.46 3afrA1 GLY 419 HA2 0.09 -0.04 0.26 -0.51 4.01 3.81 3afrA1 GLY 419 HA3 0.16 0.10 0.85 -0.51 4.01 4.62 3afrA1 ASN 420 H 0.09 0.00 0.04 -0.55 8.53 8.12 3afrA1 ASN 420 HA 0.07 -0.02 0.17 -0.75 4.76 4.23 3afrA1 ASN 420 HB2 0.14 0.01 -0.35 -0.04 2.88 2.64 3afrA1 ASN 420 HB3 0.13 0.16 0.33 -0.04 2.79 3.36 3afrA1 ASN 420 HD21 0.03 -0.03 0.01 -0.04 7.03 7.00 3afrA1 ASN 420 HD22 0.04 0.01 0.03 -0.04 7.74 7.78