============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 27 0.840 29.531 28.837 75.676 -99.200 -91.000 PHE 29 1.000 33.448 33.838 75.710 -99.200 -91.000 TRP 33 1.040 36.182 28.250 85.072 -99.200 -91.000 TRP6 33 1.020 38.088 29.461 85.764 -99.200 -91.000 HIS 35 0.900 39.465 24.255 81.145 -99.200 -91.000 TRP 36 1.040 42.723 28.970 74.854 -99.200 -91.000 TRP6 36 1.020 42.875 29.060 72.492 -99.200 -91.000 TRP 47 1.040 44.535 22.498 81.381 -99.200 -91.000 TRP6 47 1.020 44.801 23.887 83.265 -99.200 -91.000 HIS 52 0.900 33.734 32.149 84.772 -99.200 -91.000 TYR 60 0.840 47.670 32.035 82.433 -99.200 -91.000 PHE 64 1.000 51.967 24.955 77.387 -99.200 -91.000 TYR 80 0.840 41.030 37.314 71.073 -99.200 -91.000 TYR 94 0.840 49.340 26.153 70.264 -99.200 -91.000 TYR 95 0.840 42.898 19.898 69.436 -99.200 -91.000 TRP 99 1.040 35.145 22.627 83.772 -99.200 -91.000 TRP6 99 1.020 36.611 20.784 83.624 -99.200 -91.000 TYR 101 0.840 25.684 24.769 82.490 -99.200 -91.000 TYR 105 0.840 31.282 22.041 87.667 -99.200 -91.000 TYR 106 0.840 31.099 16.288 81.305 -99.200 -91.000 PHE 107 1.000 39.070 19.824 79.423 -99.200 -91.000 TYR 109 0.840 31.183 22.284 70.758 -99.200 -91.000 TRP 110 1.040 37.399 18.871 73.783 -99.200 -91.000 TRP6 110 1.020 39.685 19.073 74.322 -99.200 -91.000 TYR 129 0.840 57.137 16.522 40.083 -99.200 -91.000 TYR 152 0.840 52.761 20.481 50.590 -99.200 -91.000 PHE 153 1.000 56.897 26.120 55.181 -99.200 -91.000 TRP 161 1.040 43.097 10.483 44.005 -99.200 -91.000 TRP6 161 1.020 44.505 10.302 42.118 -99.200 -91.000 HIS 171 0.900 44.918 3.180 50.834 -99.200 -91.000 PHE 173 1.000 50.232 6.297 51.365 -99.200 -91.000 TYR 182 0.840 55.427 20.254 55.605 -99.200 -91.000 TRP 195 1.040 45.007 3.189 34.412 -99.200 -91.000 TRP6 195 1.020 46.672 4.733 33.758 -99.200 -91.000 HIS 206 0.900 50.495 24.963 49.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afvH1 GLN 1 HA 0.08 0.02 0.09 -0.75 4.36 3.79 1afvH1 GLN 1 HB2 0.04 0.00 0.03 -0.04 2.15 2.18 1afvH1 GLN 1 HB3 0.04 -0.01 0.04 -0.04 2.02 2.04 1afvH1 GLN 1 HG2 0.01 -0.05 0.08 -0.04 2.40 2.40 1afvH1 GLN 1 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 1afvH1 GLN 1 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1afvH1 GLN 1 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1afvH1 VAL 2 H 0.01 0.14 0.07 -0.55 8.24 7.90 1afvH1 VAL 2 HA 0.02 -0.00 0.76 -0.75 4.13 4.15 1afvH1 VAL 2 HB 0.12 -0.06 0.14 -0.04 2.12 2.27 1afvH1 VAL 2 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 1afvH1 VAL 2 HG23 -0.65 -0.01 -0.13 -0.04 0.95 0.11 1afvH1 GLN 3 H -0.06 0.35 0.02 -0.55 8.47 8.23 1afvH1 GLN 3 HA -0.21 0.20 0.92 -0.75 4.36 4.52 1afvH1 GLN 3 HB2 -0.04 -0.07 0.06 -0.04 2.15 2.07 1afvH1 GLN 3 HB3 -0.00 -0.01 -0.11 -0.04 2.02 1.86 1afvH1 GLN 3 HG2 0.04 -0.00 -0.13 -0.04 2.40 2.27 1afvH1 GLN 3 HG3 -0.01 0.17 -0.55 -0.04 2.39 1.96 1afvH1 GLN 3 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1afvH1 GLN 3 HE22 -0.01 0.05 -0.04 -0.04 7.69 7.65 1afvH1 LEU 4 H -0.04 0.28 -0.07 -0.55 8.37 7.99 1afvH1 LEU 4 HA -0.00 0.19 0.73 -0.75 4.35 4.51 1afvH1 LEU 4 HB2 0.18 0.01 -0.04 -0.04 1.64 1.75 1afvH1 LEU 4 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 1afvH1 LEU 4 HG -0.21 -0.01 -0.31 -0.04 1.64 1.07 1afvH1 LEU 4 HD13 0.08 -0.02 -0.26 -0.04 0.93 0.69 1afvH1 LEU 4 HD23 0.12 0.03 -0.14 -0.04 0.89 0.87 1afvH1 GLN 5 H -0.01 0.57 -0.09 -0.55 8.47 8.40 1afvH1 GLN 5 HA 0.05 0.11 0.89 -0.75 4.36 4.65 1afvH1 GLN 5 HB2 -0.01 0.11 0.10 -0.04 2.15 2.31 1afvH1 GLN 5 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1afvH1 GLN 5 HG2 0.04 0.02 -0.08 -0.04 2.40 2.34 1afvH1 GLN 5 HG3 0.01 -0.01 -0.20 -0.04 2.39 2.15 1afvH1 GLN 5 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 1afvH1 GLN 5 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.61 1afvH1 GLN 6 H 0.05 0.29 0.11 -0.55 8.47 8.37 1afvH1 GLN 6 HA 0.05 0.06 0.55 -0.75 4.36 4.27 1afvH1 GLN 6 HB2 0.13 0.14 -0.00 -0.04 2.15 2.38 1afvH1 GLN 6 HB3 0.06 0.00 -0.12 -0.04 2.02 1.92 1afvH1 GLN 6 HG2 0.05 -0.15 -0.10 -0.04 2.40 2.16 1afvH1 GLN 6 HG3 0.06 0.17 -0.22 -0.04 2.39 2.36 1afvH1 GLN 6 HE21 0.05 0.07 -0.02 -0.04 6.97 7.03 1afvH1 GLN 6 HE22 0.22 0.13 0.02 -0.04 7.69 8.02 1afvH1 PRO 7 HA 0.04 -0.06 0.33 -0.51 4.44 4.24 1afvH1 PRO 7 HB2 0.06 0.03 -0.08 -0.04 2.28 2.25 1afvH1 PRO 7 HB3 0.04 0.08 -0.01 -0.04 2.02 2.10 1afvH1 PRO 7 HG2 0.07 0.01 0.08 -0.04 2.03 2.16 1afvH1 PRO 7 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1afvH1 PRO 7 HD2 0.12 0.16 0.11 -0.04 3.68 4.03 1afvH1 PRO 7 HD3 0.07 0.08 0.13 -0.04 3.65 3.89 1afvH1 GLY 8 H 0.03 0.05 0.15 -0.55 8.43 8.10 1afvH1 GLY 8 HA2 0.02 0.16 0.49 -0.51 4.01 4.18 1afvH1 GLY 8 HA3 0.02 -0.03 0.43 -0.51 4.01 3.92 1afvH1 SER 9 H 0.02 0.14 0.14 -0.55 8.46 8.22 1afvH1 SER 9 HA 0.03 0.22 0.94 -0.75 4.49 4.93 1afvH1 SER 9 HB2 0.01 0.08 0.02 -0.04 3.95 4.01 1afvH1 SER 9 HB3 0.01 0.01 -0.12 -0.04 3.93 3.79 1afvH1 VAL 10 H 0.03 0.73 0.31 -0.55 8.24 8.76 1afvH1 VAL 10 HA 0.01 0.11 0.80 -0.75 4.13 4.29 1afvH1 VAL 10 HB 0.02 -0.01 -0.02 -0.04 2.12 2.06 1afvH1 VAL 10 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1afvH1 VAL 10 HG23 0.02 -0.01 -0.31 -0.04 0.95 0.61 1afvH1 LEU 11 H 0.01 0.20 0.14 -0.55 8.37 8.18 1afvH1 LEU 11 HA 0.03 0.23 1.10 -0.75 4.35 4.96 1afvH1 LEU 11 HB2 -0.03 -0.01 -0.03 -0.04 1.64 1.54 1afvH1 LEU 11 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 1afvH1 LEU 11 HG 0.07 -0.02 -0.30 -0.04 1.64 1.36 1afvH1 LEU 11 HD13 0.12 0.06 -0.07 -0.04 0.93 1.00 1afvH1 LEU 11 HD23 0.08 0.01 -0.10 -0.04 0.89 0.83 1afvH1 VAL 12 H 0.05 0.75 0.37 -0.55 8.24 8.86 1afvH1 VAL 12 HA 0.03 0.16 0.91 -0.75 4.13 4.48 1afvH1 VAL 12 HB 0.01 -0.00 0.06 -0.04 2.12 2.16 1afvH1 VAL 12 HG13 0.00 -0.01 -0.27 -0.04 0.97 0.65 1afvH1 VAL 12 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.69 1afvH1 ARG 13 H 0.03 0.08 0.15 -0.55 8.46 8.17 1afvH1 ARG 13 HA 0.05 0.34 0.56 -0.75 4.34 4.53 1afvH1 ARG 13 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 1afvH1 ARG 13 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1afvH1 ARG 13 HG2 0.02 0.05 0.10 -0.04 1.67 1.80 1afvH1 ARG 13 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 1afvH1 ARG 13 HD2 0.01 0.12 -0.07 -0.04 3.22 3.25 1afvH1 ARG 13 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1afvH1 PRO 14 HA 0.03 0.15 0.38 -0.51 4.44 4.49 1afvH1 PRO 14 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 1afvH1 PRO 14 HB3 0.03 -0.07 0.03 -0.04 2.02 1.96 1afvH1 PRO 14 HG2 0.01 0.04 0.00 -0.04 2.03 2.05 1afvH1 PRO 14 HG3 0.01 -0.01 -0.02 -0.04 2.03 1.97 1afvH1 PRO 14 HD2 0.03 0.14 0.04 -0.04 3.68 3.85 1afvH1 PRO 14 HD3 0.04 0.07 -0.22 -0.04 3.65 3.49 1afvH1 GLY 15 H 0.02 0.92 0.21 -0.55 8.43 9.03 1afvH1 GLY 15 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 1afvH1 GLY 15 HA3 0.01 0.06 0.51 -0.51 4.01 4.08 1afvH1 ALA 16 H 0.01 0.22 -0.46 -0.55 8.40 7.61 1afvH1 ALA 16 HA -0.00 0.16 0.71 -0.75 4.34 4.45 1afvH1 ALA 16 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1afvH1 SER 17 H -0.02 0.32 0.23 -0.55 8.46 8.44 1afvH1 SER 17 HA -0.03 0.28 0.71 -0.75 4.49 4.70 1afvH1 SER 17 HB2 -0.03 -0.06 -0.04 -0.04 3.95 3.78 1afvH1 SER 17 HB3 -0.05 0.05 0.00 -0.04 3.93 3.89 1afvH1 VAL 18 H -0.07 0.43 0.27 -0.55 8.24 8.32 1afvH1 VAL 18 HA -0.05 0.14 0.72 -0.75 4.13 4.18 1afvH1 VAL 18 HB -0.04 0.06 -0.23 -0.04 2.12 1.87 1afvH1 VAL 18 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.72 1afvH1 VAL 18 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.71 1afvH1 LYS 19 H -0.06 0.22 0.07 -0.55 8.42 8.10 1afvH1 LYS 19 HA -0.12 0.28 1.04 -0.75 4.32 4.76 1afvH1 LYS 19 HB2 -0.12 -0.04 -0.01 -0.04 1.87 1.66 1afvH1 LYS 19 HB3 -0.08 -0.01 0.15 -0.04 1.79 1.80 1afvH1 LYS 19 HG2 -0.12 0.05 -0.20 -0.04 1.46 1.16 1afvH1 LYS 19 HG3 -0.14 0.00 -0.14 -0.04 1.46 1.15 1afvH1 LYS 19 HD2 -0.23 -0.01 -0.09 -0.04 1.69 1.32 1afvH1 LYS 19 HD3 -0.42 -0.01 -0.08 -0.04 1.68 1.13 1afvH1 LYS 19 HE2 -1.43 0.01 -0.16 -0.04 2.99 1.36 1afvH1 LYS 19 HE3 -0.28 -0.01 -0.17 -0.04 2.99 2.49 1afvH1 LEU 20 H -0.19 0.54 0.22 -0.55 8.37 8.39 1afvH1 LEU 20 HA 0.04 0.07 0.70 -0.75 4.35 4.41 1afvH1 LEU 20 HB2 -0.36 -0.03 0.10 -0.04 1.64 1.31 1afvH1 LEU 20 HB3 0.11 0.08 0.07 -0.04 1.64 1.86 1afvH1 LEU 20 HG -0.21 -0.06 -0.15 -0.04 1.64 1.18 1afvH1 LEU 20 HD13 -0.50 0.01 -0.05 -0.04 0.93 0.35 1afvH1 LEU 20 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.74 1afvH1 SER 21 H 0.17 0.09 0.16 -0.55 8.46 8.34 1afvH1 SER 21 HA 0.07 0.32 0.97 -0.75 4.49 5.10 1afvH1 SER 21 HB2 -0.10 -0.05 0.08 -0.04 3.95 3.85 1afvH1 SER 21 HB3 0.18 0.03 -0.03 -0.04 3.93 4.07 1afvH1 CYS 22 H -0.09 0.12 -0.05 -0.55 8.50 7.94 1afvH1 CYS 22 HA 0.03 0.16 0.37 -0.75 4.58 4.39 1afvH1 CYS 22 HB2 -0.04 0.18 -0.03 -0.04 2.97 3.04 1afvH1 CYS 22 HB3 0.17 -0.05 0.03 -0.04 2.97 3.08 1afvH1 LYS 23 H -0.04 0.37 0.24 -0.55 8.42 8.43 1afvH1 LYS 23 HA -0.22 0.15 0.82 -0.75 4.32 4.32 1afvH1 LYS 23 HB2 -0.10 -0.04 0.15 -0.04 1.87 1.83 1afvH1 LYS 23 HB3 -0.06 -0.01 0.24 -0.04 1.79 1.92 1afvH1 LYS 23 HG2 -0.06 -0.09 0.02 -0.04 1.46 1.29 1afvH1 LYS 23 HG3 -0.09 -0.02 -0.08 -0.04 1.46 1.22 1afvH1 LYS 23 HD2 -0.20 0.29 -0.05 -0.04 1.69 1.68 1afvH1 LYS 23 HD3 -0.13 -0.01 0.01 -0.04 1.68 1.50 1afvH1 LYS 23 HE2 -0.11 -0.03 -0.06 -0.04 2.99 2.75 1afvH1 LYS 23 HE3 -0.07 -0.09 -0.02 -0.04 2.99 2.76 1afvH1 ALA 24 H -0.31 0.48 0.57 -0.55 8.40 8.60 1afvH1 ALA 24 HA -0.02 0.15 0.78 -0.75 4.34 4.50 1afvH1 ALA 24 HB3 -0.01 -0.05 0.13 -0.04 1.41 1.45 1afvH1 SER 25 H -0.02 0.40 0.46 -0.55 8.46 8.75 1afvH1 SER 25 HA -0.12 0.13 0.70 -0.75 4.49 4.44 1afvH1 SER 25 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.92 1afvH1 SER 25 HB3 -0.06 -0.02 0.16 -0.04 3.93 3.96 1afvH1 GLY 26 H -0.05 0.17 0.12 -0.55 8.43 8.13 1afvH1 GLY 26 HA2 0.00 0.07 0.37 -0.51 4.01 3.93 1afvH1 GLY 26 HA3 0.03 0.14 0.59 -0.51 4.01 4.26 1afvH1 TYR 27 H 0.18 0.32 -0.24 -0.55 8.29 8.00 1afvH1 TYR 27 HA -0.04 0.21 0.78 -0.75 4.56 4.75 1afvH1 TYR 27 HB2 -0.06 -0.03 0.01 -0.04 3.06 2.93 1afvH1 TYR 27 HB3 -0.05 0.03 -0.04 -0.04 2.98 2.88 1afvH1 TYR 27 HD2 -0.05 0.07 -0.13 -0.04 7.15 7.00 1afvH1 TYR 27 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 1afvH1 THR 28 H 0.04 0.16 0.06 -0.55 8.28 7.99 1afvH1 THR 28 HA -0.12 0.13 0.46 -0.75 4.39 4.10 1afvH1 THR 28 HB -0.03 0.01 0.07 -0.04 4.32 4.32 1afvH1 THR 28 HG23 -0.03 0.03 0.04 -0.04 1.22 1.21 1afvH1 PHE 29 H -0.25 0.38 0.24 -0.55 8.34 8.15 1afvH1 PHE 29 HA -0.70 0.05 0.28 -0.75 4.62 3.50 1afvH1 PHE 29 HB2 -0.31 0.13 0.16 -0.04 3.15 3.09 1afvH1 PHE 29 HB3 -0.17 -0.03 0.07 -0.04 3.06 2.89 1afvH1 PHE 29 HD2 -0.15 -0.00 -0.03 -0.04 7.28 7.06 1afvH1 PHE 29 HE2 -0.00 -0.06 -0.15 -0.04 7.38 7.12 1afvH1 PHE 29 HZ -0.00 0.01 -0.35 -0.04 7.32 6.94 1afvH1 THR 30 H -0.02 0.08 -0.33 -0.55 8.28 7.46 1afvH1 THR 30 HA -0.30 0.05 0.44 -0.75 4.39 3.83 1afvH1 THR 30 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 1afvH1 THR 30 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.01 1afvH1 SER 31 H 0.00 0.63 -0.26 -0.55 8.46 8.29 1afvH1 SER 31 HA 0.06 0.07 0.45 -0.75 4.49 4.32 1afvH1 SER 31 HB2 0.06 -0.05 0.01 -0.04 3.95 3.94 1afvH1 SER 31 HB3 0.03 -0.05 0.10 -0.04 3.93 3.97 1afvH1 SER 32 H 0.10 0.19 -0.03 -0.55 8.46 8.17 1afvH1 SER 32 HA 0.17 0.23 0.95 -0.75 4.49 5.08 1afvH1 SER 32 HB2 0.07 -0.06 -0.06 -0.04 3.95 3.85 1afvH1 SER 32 HB3 0.21 0.44 0.06 -0.04 3.93 4.59 1afvH1 TRP 33 H 0.56 0.25 0.17 -0.55 7.97 8.40 1afvH1 TRP 33 HA -0.17 0.17 0.68 -0.75 4.62 4.54 1afvH1 TRP 33 HB2 0.22 -0.05 0.12 -0.04 3.23 3.47 1afvH1 TRP 33 HB3 -0.14 0.02 -0.20 -0.04 3.23 2.87 1afvH1 TRP 33 HD1 0.21 0.06 -0.00 -0.04 7.22 7.44 1afvH1 TRP 33 HE1 0.07 0.03 -0.07 -0.04 10.20 10.18 1afvH1 TRP 33 HE3 -0.14 0.00 -0.55 -0.04 7.59 6.86 1afvH1 TRP 33 HZ2 -0.05 0.01 -0.11 -0.04 7.44 7.24 1afvH1 TRP 33 HZ3 -0.08 0.10 -0.53 -0.04 7.13 6.57 1afvH1 TRP 33 HH2 -0.04 -0.01 -0.27 -0.04 7.19 6.83 1afvH1 ILE 34 H 0.08 0.48 0.42 -0.55 8.25 8.68 1afvH1 ILE 34 HA 0.17 0.16 0.71 -0.75 4.18 4.46 1afvH1 ILE 34 HB 0.15 -0.04 0.16 -0.04 1.89 2.12 1afvH1 ILE 34 HG12 -0.08 0.08 0.09 -0.04 1.49 1.54 1afvH1 ILE 34 HG13 0.23 -0.05 0.00 -0.04 1.21 1.36 1afvH1 ILE 34 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1afvH1 ILE 34 HD13 0.21 -0.01 -0.17 -0.04 0.88 0.87 1afvH1 HIS 35 H 0.18 0.82 0.49 -0.55 8.41 9.36 1afvH1 HIS 35 HA 0.05 0.22 1.10 -0.75 4.63 5.24 1afvH1 HIS 35 HB2 0.17 -0.02 0.07 -0.04 3.26 3.45 1afvH1 HIS 35 HB3 0.25 -0.01 0.02 -0.04 3.20 3.41 1afvH1 HIS 35 HD2 0.36 0.26 -0.14 -0.04 6.97 7.40 1afvH1 HIS 35 HE1 -0.72 -0.01 -0.12 -0.04 7.75 6.85 1afvH1 TRP 36 H -0.01 0.54 0.37 -0.55 7.97 8.33 1afvH1 TRP 36 HA 0.02 0.35 1.07 -0.75 4.62 5.30 1afvH1 TRP 36 HB2 -0.17 -0.08 0.02 -0.04 3.23 2.96 1afvH1 TRP 36 HB3 -0.05 0.01 -0.07 -0.04 3.23 3.08 1afvH1 TRP 36 HD1 -0.07 -0.02 -0.41 -0.04 7.22 6.69 1afvH1 TRP 36 HE1 0.03 -0.04 -0.32 -0.04 10.20 9.83 1afvH1 TRP 36 HE3 0.12 0.03 -0.19 -0.04 7.59 7.50 1afvH1 TRP 36 HZ2 0.00 0.09 -0.59 -0.04 7.44 6.89 1afvH1 TRP 36 HZ3 0.07 0.04 -0.18 -0.04 7.13 7.01 1afvH1 TRP 36 HH2 0.02 0.34 -0.28 -0.04 7.19 7.22 1afvH1 ALA 37 H 0.23 0.74 0.29 -0.55 8.40 9.12 1afvH1 ALA 37 HA 0.15 0.08 1.10 -0.75 4.34 4.92 1afvH1 ALA 37 HB3 0.31 -0.00 -0.03 -0.04 1.41 1.64 1afvH1 LYS 38 H 0.12 0.38 0.25 -0.55 8.42 8.61 1afvH1 LYS 38 HA -0.21 0.33 0.97 -0.75 4.32 4.65 1afvH1 LYS 38 HB2 -0.28 -0.00 -0.08 -0.04 1.87 1.47 1afvH1 LYS 38 HB3 0.07 -0.09 0.03 -0.04 1.79 1.75 1afvH1 LYS 38 HG2 0.01 -0.05 -0.37 -0.04 1.46 1.00 1afvH1 LYS 38 HG3 -0.47 0.08 -0.17 -0.04 1.46 0.86 1afvH1 LYS 38 HD2 0.13 0.04 -0.13 -0.04 1.69 1.68 1afvH1 LYS 38 HD3 0.50 -0.08 -0.13 -0.04 1.68 1.92 1afvH1 LYS 38 HE2 0.13 -0.06 -0.18 -0.04 2.99 2.84 1afvH1 LYS 38 HE3 0.09 0.17 -0.24 -0.04 2.99 2.97 1afvH1 GLN 39 H -0.10 0.56 0.16 -0.55 8.47 8.55 1afvH1 GLN 39 HA 0.08 0.20 0.77 -0.75 4.36 4.65 1afvH1 GLN 39 HB2 0.19 -0.07 -0.23 -0.04 2.15 2.00 1afvH1 GLN 39 HB3 0.24 -0.03 0.05 -0.04 2.02 2.25 1afvH1 GLN 39 HG2 0.08 -0.01 -0.36 -0.04 2.40 2.07 1afvH1 GLN 39 HG3 0.07 0.25 -0.27 -0.04 2.39 2.40 1afvH1 GLN 39 HE21 -0.03 -0.09 -0.02 -0.04 6.97 6.78 1afvH1 GLN 39 HE22 0.01 0.31 0.10 -0.04 7.69 8.07 1afvH1 ARG 40 H 0.05 0.15 0.04 -0.55 8.46 8.15 1afvH1 ARG 40 HA 0.02 0.15 0.76 -0.75 4.34 4.52 1afvH1 ARG 40 HB2 0.05 -0.02 0.03 -0.04 1.90 1.92 1afvH1 ARG 40 HB3 0.05 -0.06 0.03 -0.04 1.80 1.77 1afvH1 ARG 40 HG2 0.05 0.13 0.12 -0.04 1.67 1.93 1afvH1 ARG 40 HG3 0.05 -0.06 0.02 -0.04 1.67 1.63 1afvH1 ARG 40 HD2 0.04 -0.11 -0.11 -0.04 3.22 3.00 1afvH1 ARG 40 HD3 0.04 0.05 -0.80 -0.04 3.22 2.48 1afvH1 PRO 41 HA 0.04 -0.05 0.40 -0.51 4.44 4.31 1afvH1 PRO 41 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 1afvH1 PRO 41 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 1afvH1 PRO 41 HG2 0.05 0.03 0.13 -0.04 2.03 2.20 1afvH1 PRO 41 HG3 0.05 0.04 0.11 -0.04 2.03 2.19 1afvH1 PRO 41 HD2 0.04 0.19 0.34 -0.04 3.68 4.21 1afvH1 PRO 41 HD3 0.03 0.09 0.27 -0.04 3.65 4.01 1afvH1 GLY 42 H 0.03 0.06 0.22 -0.55 8.43 8.19 1afvH1 GLY 42 HA2 0.02 -0.06 0.39 -0.51 4.01 3.86 1afvH1 GLY 42 HA3 0.03 0.08 0.62 -0.51 4.01 4.22 1afvH1 GLN 43 H 0.03 0.19 0.23 -0.55 8.47 8.37 1afvH1 GLN 43 HA 0.03 -0.05 0.34 -0.75 4.36 3.93 1afvH1 GLN 43 HB2 0.04 0.21 -0.51 -0.04 2.15 1.85 1afvH1 GLN 43 HB3 0.05 -0.02 0.05 -0.04 2.02 2.05 1afvH1 GLN 43 HG2 0.05 -0.12 0.10 -0.04 2.40 2.38 1afvH1 GLN 43 HG3 0.03 -0.01 0.24 -0.04 2.39 2.61 1afvH1 GLN 43 HE21 0.04 -0.11 0.01 -0.04 6.97 6.87 1afvH1 GLN 43 HE22 0.03 0.62 0.16 -0.04 7.69 8.46 1afvH1 GLY 44 H 0.04 0.07 0.11 -0.55 8.43 8.10 1afvH1 GLY 44 HA2 0.02 0.14 0.66 -0.51 4.01 4.32 1afvH1 GLY 44 HA3 0.04 -0.00 0.37 -0.51 4.01 3.91 1afvH1 LEU 45 H 0.06 0.09 0.14 -0.55 8.37 8.11 1afvH1 LEU 45 HA 0.13 0.32 0.91 -0.75 4.35 4.95 1afvH1 LEU 45 HB2 0.09 -0.07 0.13 -0.04 1.64 1.75 1afvH1 LEU 45 HB3 0.19 0.04 -0.08 -0.04 1.64 1.75 1afvH1 LEU 45 HG -0.04 -0.02 -0.12 -0.04 1.64 1.42 1afvH1 LEU 45 HD13 -0.22 -0.01 -0.05 -0.04 0.93 0.62 1afvH1 LEU 45 HD23 0.06 0.02 -0.19 -0.04 0.89 0.74 1afvH1 GLU 46 H 0.20 0.82 0.39 -0.55 8.60 9.46 1afvH1 GLU 46 HA 0.27 0.08 0.74 -0.75 4.29 4.62 1afvH1 GLU 46 HB2 0.36 -0.02 0.08 -0.04 2.09 2.47 1afvH1 GLU 46 HB3 0.54 -0.00 -0.01 -0.04 1.99 2.48 1afvH1 GLU 46 HG2 0.18 -0.01 -0.09 -0.04 2.34 2.37 1afvH1 GLU 46 HG3 0.19 0.08 -0.05 -0.04 2.34 2.52 1afvH1 TRP 47 H 0.50 0.15 0.15 -0.55 7.97 8.22 1afvH1 TRP 47 HA 0.18 0.17 0.82 -0.75 4.62 5.04 1afvH1 TRP 47 HB2 0.19 0.03 0.06 -0.04 3.23 3.46 1afvH1 TRP 47 HB3 0.19 -0.05 0.12 -0.04 3.23 3.45 1afvH1 TRP 47 HD1 0.28 0.02 -0.04 -0.04 7.22 7.45 1afvH1 TRP 47 HE1 0.68 0.00 -0.09 -0.04 10.20 10.75 1afvH1 TRP 47 HE3 0.12 -0.07 -0.23 -0.04 7.59 7.37 1afvH1 TRP 47 HZ2 -0.16 0.01 -0.17 -0.04 7.44 7.08 1afvH1 TRP 47 HZ3 0.01 0.03 -0.40 -0.04 7.13 6.74 1afvH1 TRP 47 HH2 -0.19 -0.01 -0.11 -0.04 7.19 6.84 1afvH1 ILE 48 H -0.18 0.68 0.42 -0.55 8.25 8.61 1afvH1 ILE 48 HA -0.46 0.05 0.75 -0.75 4.18 3.77 1afvH1 ILE 48 HB -0.15 0.12 0.06 -0.04 1.89 1.88 1afvH1 ILE 48 HG12 -1.67 -0.02 -0.10 -0.04 1.49 -0.34 1afvH1 ILE 48 HG13 -0.31 -0.05 -0.18 -0.04 1.21 0.63 1afvH1 ILE 48 HG23 -0.28 -0.02 -0.17 -0.04 0.93 0.42 1afvH1 ILE 48 HD13 0.06 0.01 -0.23 -0.04 0.88 0.67 1afvH1 GLY 49 H -0.87 0.33 0.32 -0.55 8.43 7.66 1afvH1 GLY 49 HA2 -1.85 0.07 0.36 -0.51 4.01 2.08 1afvH1 GLY 49 HA3 -0.65 0.07 0.68 -0.51 4.01 3.61 1afvH1 GLU 50 H -0.55 0.52 0.39 -0.55 8.60 8.41 1afvH1 GLU 50 HA -0.22 0.28 1.00 -0.75 4.29 4.59 1afvH1 GLU 50 HB2 -0.62 0.05 -0.08 -0.04 2.09 1.39 1afvH1 GLU 50 HB3 -0.73 -0.04 -0.16 -0.04 1.99 1.02 1afvH1 GLU 50 HG2 -0.10 0.01 0.01 -0.04 2.34 2.22 1afvH1 GLU 50 HG3 -0.34 -0.03 -0.25 -0.04 2.34 1.69 1afvH1 ILE 51 H 0.17 0.69 0.31 -0.55 8.25 8.88 1afvH1 ILE 51 HA 0.23 0.34 0.85 -0.75 4.18 4.84 1afvH1 ILE 51 HB 0.00 0.01 -0.23 -0.04 1.89 1.63 1afvH1 ILE 51 HG12 -0.03 -0.14 -0.39 -0.04 1.49 0.89 1afvH1 ILE 51 HG13 -0.00 0.21 -0.14 -0.04 1.21 1.23 1afvH1 ILE 51 HG23 0.12 0.02 -0.07 -0.04 0.93 0.96 1afvH1 ILE 51 HD13 0.05 0.04 -0.35 -0.04 0.88 0.58 1afvH1 HIS 52 H -0.29 0.53 0.10 -0.55 8.41 8.20 1afvH1 HIS 52 HA -0.57 0.27 0.95 -0.75 4.63 4.52 1afvH1 HIS 52 HB2 -3.12 0.04 -0.08 -0.04 3.26 0.07 1afvH1 HIS 52 HB3 -0.97 -0.14 0.12 -0.04 3.20 2.16 1afvH1 HIS 52 HD2 -1.65 -0.01 -0.10 -0.04 6.97 5.16 1afvH1 HIS 52 HE1 -0.18 0.19 0.02 -0.04 7.75 7.74 1afvH1 PRO 53 HA -0.14 0.00 0.31 -0.51 4.44 4.11 1afvH1 PRO 53 HB2 -0.47 0.02 -0.00 -0.04 2.28 1.79 1afvH1 PRO 53 HB3 -0.50 -0.10 -0.07 -0.04 2.02 1.30 1afvH1 PRO 53 HG2 -1.23 0.29 0.07 -0.04 2.03 1.12 1afvH1 PRO 53 HG3 -0.68 -0.05 0.00 -0.04 2.03 1.26 1afvH1 PRO 53 HD2 -0.74 0.30 0.15 -0.04 3.68 3.34 1afvH1 PRO 53 HD3 -0.40 0.23 0.26 -0.04 3.65 3.70 1afvH1 ASN 54 H 0.09 0.27 -0.16 -0.55 8.53 8.18 1afvH1 ASN 54 HA -0.01 0.14 0.75 -0.75 4.76 4.88 1afvH1 ASN 54 HB2 0.02 -0.04 0.12 -0.04 2.88 2.94 1afvH1 ASN 54 HB3 0.09 0.08 0.09 -0.04 2.79 3.00 1afvH1 ASN 54 HD21 -0.03 -0.02 0.05 -0.04 7.03 6.98 1afvH1 ASN 54 HD22 -0.06 0.03 -0.00 -0.04 7.74 7.66 1afvH1 SER 55 H -0.05 0.25 -0.27 -0.55 8.46 7.84 1afvH1 SER 55 HA -0.08 0.18 0.79 -0.75 4.49 4.63 1afvH1 SER 55 HB2 -0.16 -0.01 0.06 -0.04 3.95 3.79 1afvH1 SER 55 HB3 -0.23 0.10 -0.19 -0.04 3.93 3.57 1afvH1 GLY 56 H -0.09 0.48 0.21 -0.55 8.43 8.49 1afvH1 GLY 56 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.74 1afvH1 GLY 56 HA3 -0.02 0.08 0.40 -0.51 4.01 3.97 1afvH1 ASN 57 H -0.15 -0.03 -0.45 -0.55 8.53 7.35 1afvH1 ASN 57 HA 0.04 0.08 0.42 -0.75 4.76 4.55 1afvH1 ASN 57 HB2 -0.19 -0.09 -0.02 -0.04 2.88 2.53 1afvH1 ASN 57 HB3 0.22 0.06 -0.00 -0.04 2.79 3.03 1afvH1 ASN 57 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 1afvH1 ASN 57 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 1afvH1 THR 58 H 0.15 0.22 0.27 -0.55 8.28 8.36 1afvH1 THR 58 HA 0.19 0.30 0.93 -0.75 4.39 5.06 1afvH1 THR 58 HB -0.56 -0.04 0.08 -0.04 4.32 3.76 1afvH1 THR 58 HG23 0.02 0.08 -0.18 -0.04 1.22 1.09 1afvH1 ASN 59 H -0.25 0.49 0.16 -0.55 8.53 8.38 1afvH1 ASN 59 HA 0.09 0.12 0.66 -0.75 4.76 4.88 1afvH1 ASN 59 HB2 0.05 -0.08 0.12 -0.04 2.88 2.93 1afvH1 ASN 59 HB3 0.25 0.03 0.05 -0.04 2.79 3.08 1afvH1 ASN 59 HD21 -0.36 0.01 -0.16 -0.04 7.03 6.48 1afvH1 ASN 59 HD22 -0.58 -0.04 -0.18 -0.04 7.74 6.90 1afvH1 TYR 60 H 0.30 0.16 0.12 -0.55 8.29 8.32 1afvH1 TYR 60 HA -0.18 0.17 1.14 -0.75 4.56 4.94 1afvH1 TYR 60 HB2 0.05 -0.04 -0.02 -0.04 3.06 3.01 1afvH1 TYR 60 HB3 0.04 0.12 0.09 -0.04 2.98 3.18 1afvH1 TYR 60 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.07 1afvH1 TYR 60 HE2 -0.02 -0.12 -0.01 -0.04 6.85 6.66 1afvH1 ASN 61 H 0.23 0.67 0.21 -0.55 8.53 9.09 1afvH1 ASN 61 HA 0.41 0.07 0.62 -0.75 4.76 5.11 1afvH1 ASN 61 HB2 0.64 0.07 0.03 -0.04 2.88 3.57 1afvH1 ASN 61 HB3 0.56 0.06 0.28 -0.04 2.79 3.64 1afvH1 ASN 61 HD21 0.16 -0.02 0.06 -0.04 7.03 7.19 1afvH1 ASN 61 HD22 0.56 0.29 0.13 -0.04 7.74 8.68 1afvH1 GLU 62 H 0.18 0.19 0.17 -0.55 8.60 8.59 1afvH1 GLU 62 HA 0.10 0.08 0.33 -0.75 4.29 4.04 1afvH1 GLU 62 HB2 0.09 -0.03 0.19 -0.04 2.09 2.30 1afvH1 GLU 62 HB3 0.05 0.06 0.00 -0.04 1.99 2.06 1afvH1 GLU 62 HG2 0.08 0.01 0.08 -0.04 2.34 2.47 1afvH1 GLU 62 HG3 0.05 0.01 0.06 -0.04 2.34 2.41 1afvH1 LYS 63 H 0.09 0.01 -0.30 -0.55 8.42 7.66 1afvH1 LYS 63 HA -0.06 0.08 0.34 -0.75 4.32 3.93 1afvH1 LYS 63 HB2 -0.07 -0.02 0.09 -0.04 1.87 1.83 1afvH1 LYS 63 HB3 -0.14 -0.05 0.09 -0.04 1.79 1.65 1afvH1 LYS 63 HG2 -0.75 0.04 -0.35 -0.04 1.46 0.36 1afvH1 LYS 63 HG3 -0.24 0.02 -0.02 -0.04 1.46 1.18 1afvH1 LYS 63 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.48 1afvH1 LYS 63 HD3 -0.39 -0.02 -0.04 -0.04 1.68 1.20 1afvH1 LYS 63 HE2 -0.51 0.01 -0.10 -0.04 2.99 2.35 1afvH1 LYS 63 HE3 -0.21 0.01 -0.06 -0.04 2.99 2.69 1afvH1 PHE 64 H 0.16 0.13 -0.08 -0.55 8.34 8.00 1afvH1 PHE 64 HA 0.05 0.08 0.47 -0.75 4.62 4.46 1afvH1 PHE 64 HB2 0.10 0.14 0.22 -0.04 3.15 3.57 1afvH1 PHE 64 HB3 0.07 -0.13 0.18 -0.04 3.06 3.14 1afvH1 PHE 64 HD2 0.11 0.05 0.10 -0.04 7.28 7.51 1afvH1 PHE 64 HE2 0.14 -0.00 -0.17 -0.04 7.38 7.31 1afvH1 PHE 64 HZ 0.10 0.01 -0.12 -0.04 7.32 7.26 1afvH1 LYS 65 H 0.10 0.34 -0.51 -0.55 8.42 7.79 1afvH1 LYS 65 HA -0.08 -0.02 0.46 -0.75 4.32 3.93 1afvH1 LYS 65 HB2 0.06 -0.06 0.02 -0.04 1.87 1.85 1afvH1 LYS 65 HB3 0.01 0.11 0.19 -0.04 1.79 2.07 1afvH1 LYS 65 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.37 1afvH1 LYS 65 HG3 -0.06 0.01 -0.06 -0.04 1.46 1.32 1afvH1 LYS 65 HD2 -0.25 0.02 0.03 -0.04 1.69 1.45 1afvH1 LYS 65 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.51 1afvH1 LYS 65 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.80 1afvH1 LYS 65 HE3 -0.21 0.02 0.00 -0.04 2.99 2.76 1afvH1 GLY 66 H -0.08 0.18 0.23 -0.55 8.43 8.21 1afvH1 GLY 66 HA2 -0.04 -0.04 0.29 -0.51 4.01 3.70 1afvH1 GLY 66 HA3 -0.02 0.22 0.80 -0.51 4.01 4.51 1afvH1 LYS 67 H 0.05 0.55 -0.06 -0.55 8.42 8.41 1afvH1 LYS 67 HA 0.03 0.15 0.86 -0.75 4.32 4.61 1afvH1 LYS 67 HB2 0.08 0.03 -0.01 -0.04 1.87 1.93 1afvH1 LYS 67 HB3 0.21 0.01 0.16 -0.04 1.79 2.13 1afvH1 LYS 67 HG2 0.26 -0.04 -0.06 -0.04 1.46 1.58 1afvH1 LYS 67 HG3 0.15 -0.05 -0.29 -0.04 1.46 1.23 1afvH1 LYS 67 HD2 0.08 -0.09 -0.06 -0.04 1.69 1.58 1afvH1 LYS 67 HD3 0.05 0.07 0.12 -0.04 1.68 1.87 1afvH1 LYS 67 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 1afvH1 LYS 67 HE3 0.10 -0.11 -0.04 -0.04 2.99 2.90 1afvH1 ALA 68 H 0.12 0.45 0.28 -0.55 8.40 8.71 1afvH1 ALA 68 HA -0.04 0.37 1.04 -0.75 4.34 4.96 1afvH1 ALA 68 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.32 1afvH1 THR 69 H -0.07 0.38 0.23 -0.55 8.28 8.28 1afvH1 THR 69 HA 0.02 0.15 0.90 -0.75 4.39 4.71 1afvH1 THR 69 HB -0.04 -0.08 0.10 -0.04 4.32 4.26 1afvH1 THR 69 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1afvH1 LEU 70 H 0.51 0.16 0.07 -0.55 8.37 8.57 1afvH1 LEU 70 HA -0.09 0.27 0.89 -0.75 4.35 4.67 1afvH1 LEU 70 HB2 -0.21 -0.05 0.03 -0.04 1.64 1.36 1afvH1 LEU 70 HB3 -0.03 0.05 -0.14 -0.04 1.64 1.47 1afvH1 LEU 70 HG -0.15 0.13 -0.12 -0.04 1.64 1.45 1afvH1 LEU 70 HD13 -0.16 -0.02 -0.33 -0.04 0.93 0.38 1afvH1 LEU 70 HD23 -0.14 -0.00 -0.39 -0.04 0.89 0.31 1afvH1 THR 71 H 0.05 0.61 0.28 -0.55 8.28 8.67 1afvH1 THR 71 HA 0.08 0.19 0.84 -0.75 4.39 4.75 1afvH1 THR 71 HB 0.12 -0.01 0.10 -0.04 4.32 4.49 1afvH1 THR 71 HG23 0.02 0.00 -0.20 -0.04 1.22 1.00 1afvH1 VAL 72 H 0.16 0.31 0.23 -0.55 8.24 8.39 1afvH1 VAL 72 HA 0.24 0.21 0.79 -0.75 4.13 4.62 1afvH1 VAL 72 HB 0.12 0.05 -0.41 -0.04 2.12 1.83 1afvH1 VAL 72 HG13 0.09 -0.04 -0.12 -0.04 0.97 0.86 1afvH1 VAL 72 HG23 0.31 -0.06 -0.05 -0.04 0.95 1.11 1afvH1 ASP 73 H 0.23 0.26 -0.01 -0.55 8.40 8.33 1afvH1 ASP 73 HA 0.12 0.13 0.56 -0.75 4.63 4.68 1afvH1 ASP 73 HB2 0.32 0.13 -0.18 -0.04 2.71 2.94 1afvH1 ASP 73 HB3 0.07 -0.03 0.13 -0.04 2.70 2.84 1afvH1 THR 74 H 0.15 0.26 0.00 -0.55 8.28 8.14 1afvH1 THR 74 HA 0.36 0.01 0.30 -0.75 4.39 4.30 1afvH1 THR 74 HB 0.09 0.03 -0.02 -0.04 4.32 4.38 1afvH1 THR 74 HG23 0.09 0.01 0.01 -0.04 1.22 1.28 1afvH1 SER 75 H 0.04 0.03 -0.44 -0.55 8.46 7.54 1afvH1 SER 75 HA 0.00 0.06 0.37 -0.75 4.49 4.16 1afvH1 SER 75 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 1afvH1 SER 75 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 1afvH1 SER 76 H -0.03 0.28 -0.12 -0.55 8.46 8.05 1afvH1 SER 76 HA -0.09 0.24 0.97 -0.75 4.49 4.85 1afvH1 SER 76 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.92 1afvH1 SER 76 HB3 -0.07 0.00 0.20 -0.04 3.93 4.03 1afvH1 SER 77 H -0.21 0.39 -0.32 -0.55 8.46 7.78 1afvH1 SER 77 HA -1.18 -0.09 0.26 -0.75 4.49 2.72 1afvH1 SER 77 HB2 -0.36 0.13 -0.04 -0.04 3.95 3.64 1afvH1 SER 77 HB3 -0.70 -0.05 0.24 -0.04 3.93 3.37 1afvH1 THR 78 H -0.38 0.12 -0.30 -0.55 8.28 7.17 1afvH1 THR 78 HA -0.40 0.30 1.26 -0.75 4.39 4.80 1afvH1 THR 78 HB -0.27 -0.06 -0.03 -0.04 4.32 3.91 1afvH1 THR 78 HG23 -0.71 -0.08 -0.34 -0.04 1.22 0.05 1afvH1 ALA 79 H 0.00 0.52 0.24 -0.55 8.40 8.62 1afvH1 ALA 79 HA 0.21 0.09 0.88 -0.75 4.34 4.78 1afvH1 ALA 79 HB3 0.42 0.02 0.06 -0.04 1.41 1.86 1afvH1 TYR 80 H 0.25 0.54 0.10 -0.55 8.29 8.62 1afvH1 TYR 80 HA 0.04 0.39 0.87 -0.75 4.56 5.11 1afvH1 TYR 80 HB2 -0.04 -0.13 -0.17 -0.04 3.06 2.69 1afvH1 TYR 80 HB3 -0.10 0.03 -0.07 -0.04 2.98 2.80 1afvH1 TYR 80 HD2 0.02 0.06 -0.37 -0.04 7.15 6.82 1afvH1 TYR 80 HE2 0.01 -0.01 -0.21 -0.04 6.85 6.60 1afvH1 VAL 81 H -0.35 0.50 0.18 -0.55 8.24 8.02 1afvH1 VAL 81 HA -0.41 0.25 0.76 -0.75 4.13 3.98 1afvH1 VAL 81 HB -1.81 0.02 -0.19 -0.04 2.12 0.10 1afvH1 VAL 81 HG13 -1.05 0.00 -0.03 -0.04 0.97 -0.15 1afvH1 VAL 81 HG23 -0.40 -0.01 -0.24 -0.04 0.95 0.26 1afvH1 ASP 82 H -0.16 0.53 0.26 -0.55 8.40 8.48 1afvH1 ASP 82 HA -0.15 0.32 1.15 -0.75 4.63 5.19 1afvH1 ASP 82 HB2 -0.09 -0.03 0.16 -0.04 2.71 2.71 1afvH1 ASP 82 HB3 -0.09 0.02 -0.03 -0.04 2.70 2.56 1afvH1 LEU 83 H -0.15 0.58 0.30 -0.55 8.37 8.55 1afvH1 LEU 83 HA -0.06 0.29 0.88 -0.75 4.35 4.70 1afvH1 LEU 83 HB2 -0.13 -0.09 0.18 -0.04 1.64 1.56 1afvH1 LEU 83 HB3 -0.05 0.05 -0.03 -0.04 1.64 1.57 1afvH1 LEU 83 HG -0.31 -0.04 -0.18 -0.04 1.64 1.08 1afvH1 LEU 83 HD13 -0.59 0.00 -0.07 -0.04 0.93 0.23 1afvH1 LEU 83 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 1afvH1 SER 84 H -0.02 0.66 0.31 -0.55 8.46 8.87 1afvH1 SER 84 HA -0.03 0.06 0.72 -0.75 4.49 4.49 1afvH1 SER 84 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.91 1afvH1 SER 84 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 1afvH1 SER 85 H -0.01 0.11 0.12 -0.55 8.46 8.13 1afvH1 SER 85 HA 0.00 0.10 0.27 -0.75 4.49 4.11 1afvH1 SER 85 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1afvH1 SER 85 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 1afvH1 LEU 86 H 0.00 0.60 -0.20 -0.55 8.37 8.23 1afvH1 LEU 86 HA 0.04 0.06 0.28 -0.75 4.35 3.96 1afvH1 LEU 86 HB2 0.02 -0.07 -0.15 -0.04 1.64 1.39 1afvH1 LEU 86 HB3 0.03 0.01 -0.18 -0.04 1.64 1.46 1afvH1 LEU 86 HG -0.01 0.16 -0.26 -0.04 1.64 1.49 1afvH1 LEU 86 HD13 -0.02 -0.03 -0.31 -0.04 0.93 0.53 1afvH1 LEU 86 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 1afvH1 THR 87 H 0.06 0.15 0.22 -0.55 8.28 8.15 1afvH1 THR 87 HA 0.04 0.16 0.82 -0.75 4.39 4.65 1afvH1 THR 87 HB 0.03 -0.12 0.18 -0.04 4.32 4.37 1afvH1 THR 87 HG23 0.02 0.08 -0.07 -0.04 1.22 1.22 1afvH1 SER 88 H 0.04 0.17 0.16 -0.55 8.46 8.28 1afvH1 SER 88 HA 0.07 0.24 0.39 -0.75 4.49 4.43 1afvH1 SER 88 HB2 0.05 0.05 0.10 -0.04 3.95 4.10 1afvH1 SER 88 HB3 0.04 0.04 0.20 -0.04 3.93 4.17 1afvH1 GLU 89 H 0.05 0.00 -0.30 -0.55 8.60 7.81 1afvH1 GLU 89 HA 0.06 0.10 0.31 -0.75 4.29 4.01 1afvH1 GLU 89 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 1afvH1 GLU 89 HB3 0.06 0.04 0.00 -0.04 1.99 2.05 1afvH1 GLU 89 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 1afvH1 GLU 89 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1afvH1 ASP 90 H 0.10 0.13 -0.20 -0.55 8.40 7.89 1afvH1 ASP 90 HA 0.22 0.01 0.16 -0.75 4.63 4.27 1afvH1 ASP 90 HB2 0.12 0.10 -0.01 -0.04 2.71 2.87 1afvH1 ASP 90 HB3 0.20 -0.02 0.02 -0.04 2.70 2.86 1afvH1 SER 91 H 0.11 0.39 -0.73 -0.55 8.46 7.68 1afvH1 SER 91 HA 0.16 -0.02 0.28 -0.75 4.49 4.15 1afvH1 SER 91 HB2 0.10 0.06 0.27 -0.04 3.95 4.33 1afvH1 SER 91 HB3 0.11 0.05 0.16 -0.04 3.93 4.21 1afvH1 ALA 92 H 0.22 0.29 0.44 -0.55 8.40 8.81 1afvH1 ALA 92 HA 0.02 0.07 0.63 -0.75 4.34 4.31 1afvH1 ALA 92 HB3 -0.11 0.04 -0.31 -0.04 1.41 0.99 1afvH1 VAL 93 H -0.05 0.57 0.32 -0.55 8.24 8.53 1afvH1 VAL 93 HA -0.02 0.20 0.72 -0.75 4.13 4.29 1afvH1 VAL 93 HB -0.12 -0.01 0.15 -0.04 2.12 2.10 1afvH1 VAL 93 HG13 -0.50 -0.00 -0.25 -0.04 0.97 0.18 1afvH1 VAL 93 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 1afvH1 TYR 94 H 0.16 0.71 0.32 -0.55 8.29 8.93 1afvH1 TYR 94 HA 0.14 0.28 1.14 -0.75 4.56 5.37 1afvH1 TYR 94 HB2 0.19 0.00 0.23 -0.04 3.06 3.44 1afvH1 TYR 94 HB3 0.41 -0.03 -0.02 -0.04 2.98 3.30 1afvH1 TYR 94 HD2 0.08 0.08 -0.03 -0.04 7.15 7.24 1afvH1 TYR 94 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 1afvH1 TYR 95 H 0.37 0.60 0.27 -0.55 8.29 8.98 1afvH1 TYR 95 HA 0.09 0.08 0.79 -0.75 4.56 4.76 1afvH1 TYR 95 HB2 0.35 -0.08 0.00 -0.04 3.06 3.29 1afvH1 TYR 95 HB3 0.37 0.03 0.00 -0.04 2.98 3.35 1afvH1 TYR 95 HD2 0.16 0.17 -0.15 -0.04 7.15 7.29 1afvH1 TYR 95 HE2 0.00 0.04 -0.13 -0.04 6.85 6.73 1afvH1 CYS 96 H -0.09 0.19 0.25 -0.55 8.50 8.30 1afvH1 CYS 96 HA -1.05 0.34 1.01 -0.75 4.58 4.13 1afvH1 CYS 96 HB2 -1.13 0.04 0.05 -0.04 2.97 1.89 1afvH1 CYS 96 HB3 -1.95 0.07 -0.06 -0.04 2.97 0.99 1afvH1 ALA 97 H -0.40 0.69 0.31 -0.55 8.40 8.46 1afvH1 ALA 97 HA -0.33 0.20 1.08 -0.75 4.34 4.54 1afvH1 ALA 97 HB3 -1.38 -0.01 -0.04 -0.04 1.41 -0.06 1afvH1 ARG 98 H -0.07 0.52 0.29 -0.55 8.46 8.65 1afvH1 ARG 98 HA 0.15 0.21 0.71 -0.75 4.34 4.65 1afvH1 ARG 98 HB2 -0.05 0.02 -0.05 -0.04 1.90 1.78 1afvH1 ARG 98 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.79 1afvH1 ARG 98 HG2 -0.08 -0.09 -0.48 -0.04 1.67 0.98 1afvH1 ARG 98 HG3 -0.04 0.05 -0.17 -0.04 1.67 1.47 1afvH1 ARG 98 HD2 -0.73 -0.05 -0.15 -0.04 3.22 2.24 1afvH1 ARG 98 HD3 -1.37 0.03 -0.13 -0.04 3.22 1.71 1afvH1 TRP 99 H 0.43 0.53 0.19 -0.55 7.97 8.56 1afvH1 TRP 99 HA -0.06 0.07 0.73 -0.75 4.62 4.61 1afvH1 TRP 99 HB2 0.27 0.04 0.01 -0.04 3.23 3.51 1afvH1 TRP 99 HB3 0.34 -0.12 0.21 -0.04 3.23 3.62 1afvH1 TRP 99 HD1 0.23 0.03 -0.20 -0.04 7.22 7.24 1afvH1 TRP 99 HE1 -0.07 0.05 -0.07 -0.04 10.20 10.07 1afvH1 TRP 99 HE3 -1.43 0.02 -0.16 -0.04 7.59 5.97 1afvH1 TRP 99 HZ2 -0.13 0.06 -0.21 -0.04 7.44 7.12 1afvH1 TRP 99 HZ3 -1.67 -0.01 -0.07 -0.04 7.13 5.34 1afvH1 TRP 99 HH2 -0.33 0.03 -0.09 -0.04 7.19 6.76 1afvH1 ARG 100 H -0.55 0.39 0.24 -0.55 8.46 7.99 1afvH1 ARG 100 HA -0.02 -0.07 0.28 -0.75 4.34 3.77 1afvH1 ARG 100 HB2 -0.31 -0.08 0.09 -0.04 1.90 1.57 1afvH1 ARG 100 HB3 -0.41 0.00 0.18 -0.04 1.80 1.53 1afvH1 ARG 100 HG2 -1.01 -0.17 0.26 -0.04 1.67 0.71 1afvH1 ARG 100 HG3 -0.76 0.04 -0.12 -0.04 1.67 0.79 1afvH1 ARG 100 HD2 -1.30 -0.06 0.01 -0.04 3.22 1.82 1afvH1 ARG 100 HD3 -1.03 0.48 0.08 -0.04 3.22 2.71 1afvH1 TYR 101 H 0.39 0.03 0.13 -0.55 8.29 8.29 1afvH1 TYR 101 HA 0.30 0.13 0.47 -0.75 4.56 4.71 1afvH1 TYR 101 HB2 0.11 0.07 0.02 -0.04 3.06 3.22 1afvH1 TYR 101 HB3 0.08 -0.06 -0.08 -0.04 2.98 2.87 1afvH1 TYR 101 HD2 -0.01 -0.01 -0.08 -0.04 7.15 7.01 1afvH1 TYR 101 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.74 1afvH1 GLY 102 H -1.40 -0.05 -0.34 -0.55 8.43 6.09 1afvH1 GLY 102 HA2 -0.56 0.09 0.57 -0.51 4.01 3.61 1afvH1 GLY 102 HA3 -0.94 -0.04 0.22 -0.51 4.01 2.75 1afvH1 SER 103 H -0.34 0.05 0.08 -0.55 8.46 7.71 1afvH1 SER 103 HA -0.34 0.05 0.26 -0.75 4.49 3.71 1afvH1 SER 103 HB2 -0.16 -0.02 0.12 -0.04 3.95 3.85 1afvH1 SER 103 HB3 -0.11 -0.01 -0.05 -0.04 3.93 3.72 1afvH1 PRO 104 HA -0.13 0.05 0.58 -0.51 4.44 4.43 1afvH1 PRO 104 HB2 -0.21 -0.01 0.09 -0.04 2.28 2.11 1afvH1 PRO 104 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1afvH1 PRO 104 HG2 -0.10 0.02 0.02 -0.04 2.03 1.93 1afvH1 PRO 104 HG3 -0.09 0.03 -0.00 -0.04 2.03 1.93 1afvH1 PRO 104 HD2 -0.36 0.04 -0.06 -0.04 3.68 3.26 1afvH1 PRO 104 HD3 -0.22 0.01 0.07 -0.04 3.65 3.47 1afvH1 TYR 105 H -0.02 0.17 0.24 -0.55 8.29 8.12 1afvH1 TYR 105 HA -0.63 0.18 0.82 -0.75 4.56 4.18 1afvH1 TYR 105 HB2 0.14 -0.07 0.14 -0.04 3.06 3.22 1afvH1 TYR 105 HB3 0.44 -0.08 -0.03 -0.04 2.98 3.26 1afvH1 TYR 105 HD2 0.10 -0.02 0.05 -0.04 7.15 7.24 1afvH1 TYR 105 HE2 0.09 -0.09 -0.08 -0.04 6.85 6.73 1afvH1 TYR 106 H -1.47 0.28 0.23 -0.55 8.29 6.78 1afvH1 TYR 106 HA -1.46 0.03 0.34 -0.75 4.56 2.71 1afvH1 TYR 106 HB2 -0.28 -0.03 0.04 -0.04 3.06 2.75 1afvH1 TYR 106 HB3 -0.30 0.23 0.09 -0.04 2.98 2.96 1afvH1 TYR 106 HD2 -0.20 0.04 -0.72 -0.04 7.15 6.22 1afvH1 TYR 106 HE2 -0.13 -0.02 -0.14 -0.04 6.85 6.52 1afvH1 PHE 107 H -0.23 0.15 0.10 -0.55 8.34 7.80 1afvH1 PHE 107 HA -0.24 0.16 0.57 -0.75 4.62 4.36 1afvH1 PHE 107 HB2 0.27 -0.01 0.17 -0.04 3.15 3.54 1afvH1 PHE 107 HB3 -0.09 0.03 -0.02 -0.04 3.06 2.94 1afvH1 PHE 107 HD2 0.02 0.06 -0.09 -0.04 7.28 7.23 1afvH1 PHE 107 HE2 -0.17 0.01 -0.09 -0.04 7.38 7.09 1afvH1 PHE 107 HZ 0.31 -0.01 -0.09 -0.04 7.32 7.49 1afvH1 ASP 108 H -0.04 0.23 0.38 -0.55 8.40 8.43 1afvH1 ASP 108 HA 0.25 0.23 0.82 -0.75 4.63 5.17 1afvH1 ASP 108 HB2 0.12 0.00 0.12 -0.04 2.71 2.91 1afvH1 ASP 108 HB3 -0.10 0.04 0.03 -0.04 2.70 2.62 1afvH1 TYR 109 H 0.07 0.27 0.09 -0.55 8.29 8.16 1afvH1 TYR 109 HA 0.16 0.16 0.64 -0.75 4.56 4.77 1afvH1 TYR 109 HB2 -0.01 0.03 -0.25 -0.04 3.06 2.79 1afvH1 TYR 109 HB3 -0.05 -0.13 -0.02 -0.04 2.98 2.74 1afvH1 TYR 109 HD2 0.04 -0.05 -0.21 -0.04 7.15 6.89 1afvH1 TYR 109 HE2 0.06 0.00 0.03 -0.04 6.85 6.91 1afvH1 TRP 110 H -0.06 0.26 0.16 -0.55 7.97 7.78 1afvH1 TRP 110 HA 0.07 0.17 1.19 -0.75 4.62 5.29 1afvH1 TRP 110 HB2 -0.12 -0.01 0.04 -0.04 3.23 3.09 1afvH1 TRP 110 HB3 -0.06 0.16 -0.01 -0.04 3.23 3.28 1afvH1 TRP 110 HD1 -0.09 -0.04 -0.34 -0.04 7.22 6.70 1afvH1 TRP 110 HE1 -0.04 0.08 -0.13 -0.04 10.20 10.07 1afvH1 TRP 110 HE3 -0.24 0.06 -0.11 -0.04 7.59 7.26 1afvH1 TRP 110 HZ2 -0.56 -0.02 -0.07 -0.04 7.44 6.75 1afvH1 TRP 110 HZ3 -0.29 -0.01 -0.13 -0.04 7.13 6.65 1afvH1 TRP 110 HH2 -0.41 -0.02 -0.11 -0.04 7.19 6.61 1afvH1 GLY 111 H 0.18 0.63 0.40 -0.55 8.43 9.10 1afvH1 GLY 111 HA2 0.23 0.26 0.76 -0.51 4.01 4.75 1afvH1 GLY 111 HA3 0.12 -0.04 0.40 -0.51 4.01 3.98 1afvH1 GLN 112 H 0.14 0.18 0.23 -0.55 8.47 8.48 1afvH1 GLN 112 HA 0.18 0.07 0.39 -0.75 4.36 4.24 1afvH1 GLN 112 HB2 0.09 -0.06 0.21 -0.04 2.15 2.36 1afvH1 GLN 112 HB3 0.07 0.14 0.06 -0.04 2.02 2.24 1afvH1 GLN 112 HG2 0.05 -0.03 0.08 -0.04 2.40 2.46 1afvH1 GLN 112 HG3 0.07 0.02 0.15 -0.04 2.39 2.59 1afvH1 GLN 112 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 1afvH1 GLN 112 HE22 0.04 -0.00 0.04 -0.04 7.69 7.72 1afvH1 GLY 113 H 0.10 -0.15 -0.56 -0.55 8.43 7.27 1afvH1 GLY 113 HA2 -0.04 0.07 0.34 -0.51 4.01 3.87 1afvH1 GLY 113 HA3 -0.41 0.05 0.25 -0.51 4.01 3.39 1afvH1 THR 114 H 0.07 0.42 0.23 -0.55 8.28 8.45 1afvH1 THR 114 HA 0.04 0.56 0.90 -0.75 4.39 5.14 1afvH1 THR 114 HB 0.17 -0.12 0.10 -0.04 4.32 4.43 1afvH1 THR 114 HG23 0.07 -0.01 -0.41 -0.04 1.22 0.83 1afvH1 THR 115 H 0.03 0.60 0.41 -0.55 8.28 8.77 1afvH1 THR 115 HA 0.06 0.09 0.73 -0.75 4.39 4.52 1afvH1 THR 115 HB 0.02 -0.00 0.17 -0.04 4.32 4.47 1afvH1 THR 115 HG23 0.02 -0.02 -0.26 -0.04 1.22 0.93 1afvH1 LEU 116 H 0.17 0.45 0.26 -0.55 8.37 8.71 1afvH1 LEU 116 HA 0.07 0.23 0.95 -0.75 4.35 4.85 1afvH1 LEU 116 HB2 0.13 -0.01 -0.01 -0.04 1.64 1.71 1afvH1 LEU 116 HB3 0.31 0.02 0.19 -0.04 1.64 2.12 1afvH1 LEU 116 HG 0.10 -0.06 -0.37 -0.04 1.64 1.26 1afvH1 LEU 116 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 1afvH1 LEU 116 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 1afvH1 THR 117 H 0.06 0.52 0.28 -0.55 8.28 8.59 1afvH1 THR 117 HA 0.10 0.14 0.82 -0.75 4.39 4.69 1afvH1 THR 117 HB 0.03 -0.03 0.22 -0.04 4.32 4.50 1afvH1 THR 117 HG23 0.08 -0.02 -0.13 -0.04 1.22 1.12 1afvH1 VAL 118 H 0.10 0.22 -0.04 -0.55 8.24 7.97 1afvH1 VAL 118 HA 0.07 0.46 0.80 -0.75 4.13 4.71 1afvH1 VAL 118 HB 0.08 -0.02 -0.19 -0.04 2.12 1.94 1afvH1 VAL 118 HG13 0.05 -0.02 -0.61 -0.04 0.97 0.34 1afvH1 VAL 118 HG23 0.07 -0.01 -0.33 -0.04 0.95 0.64 1afvH1 SER 119 H 0.12 0.60 0.06 -0.55 8.46 8.70 1afvH1 SER 119 HA 0.07 0.09 0.84 -0.75 4.49 4.73 1afvH1 SER 119 HB2 0.22 0.02 -0.26 -0.04 3.95 3.90 1afvH1 SER 119 HB3 0.46 0.09 -0.14 -0.04 3.93 4.30 1afvH1 SER 120 H -0.02 0.05 0.18 -0.55 8.46 8.12 1afvH1 SER 120 HA 0.01 0.16 0.72 -0.75 4.49 4.63 1afvH1 SER 120 HB2 -0.06 -0.02 0.06 -0.04 3.95 3.88 1afvH1 SER 120 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95 1afvH1 ALA 121 H -0.22 -0.11 0.03 -0.55 8.40 7.55 1afvH1 ALA 121 HA -0.29 0.02 0.33 -0.75 4.34 3.65 1afvH1 ALA 121 HB3 -1.28 0.01 0.06 -0.04 1.41 0.16 1afvH1 LYS 122 H -0.16 0.11 0.13 -0.55 8.42 7.95 1afvH1 LYS 122 HA 0.12 0.16 0.78 -0.75 4.32 4.63 1afvH1 LYS 122 HB2 0.01 -0.01 0.02 -0.04 1.87 1.84 1afvH1 LYS 122 HB3 0.05 0.03 0.04 -0.04 1.79 1.87 1afvH1 LYS 122 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 1afvH1 LYS 122 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.32 1afvH1 LYS 122 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1afvH1 LYS 122 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1afvH1 LYS 122 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1afvH1 LYS 122 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1afvH1 THR 123 H 0.16 0.07 0.06 -0.55 8.28 8.03 1afvH1 THR 123 HA 0.33 0.30 0.29 -0.75 4.39 4.55 1afvH1 THR 123 HB 0.08 -0.06 0.09 -0.04 4.32 4.40 1afvH1 THR 123 HG23 0.03 0.07 -0.20 -0.04 1.22 1.07 1afvH1 THR 124 H 0.32 0.40 0.33 -0.55 8.28 8.79 1afvH1 THR 124 HA 0.13 0.14 0.82 -0.75 4.39 4.72 1afvH1 THR 124 HB 0.17 0.01 0.09 -0.04 4.32 4.54 1afvH1 THR 124 HG23 0.08 0.01 0.09 -0.04 1.22 1.36 1afvH1 PRO 125 HA 0.34 0.05 0.57 -0.51 4.44 4.89 1afvH1 PRO 125 HB2 0.06 -0.00 -0.06 -0.04 2.28 2.23 1afvH1 PRO 125 HB3 0.08 0.00 0.03 -0.04 2.02 2.09 1afvH1 PRO 125 HG2 0.05 0.02 0.04 -0.04 2.03 2.10 1afvH1 PRO 125 HG3 0.07 0.09 -0.00 -0.04 2.03 2.15 1afvH1 PRO 125 HD2 0.08 0.08 0.19 -0.04 3.68 3.99 1afvH1 PRO 125 HD3 0.09 0.18 0.15 -0.04 3.65 4.03 1afvH1 PRO 126 HA 0.09 0.22 0.29 -0.51 4.44 4.52 1afvH1 PRO 126 HB2 -0.19 -0.07 -0.27 -0.04 2.28 1.71 1afvH1 PRO 126 HB3 -0.40 -0.01 -0.17 -0.04 2.02 1.39 1afvH1 PRO 126 HG2 -0.11 -0.00 0.00 -0.04 2.03 1.88 1afvH1 PRO 126 HG3 -0.24 0.01 -0.14 -0.04 2.03 1.62 1afvH1 PRO 126 HD2 0.09 0.08 0.12 -0.04 3.68 3.92 1afvH1 PRO 126 HD3 0.08 0.12 0.10 -0.04 3.65 3.90 1afvH1 SER 127 H -0.01 0.85 0.22 -0.55 8.46 8.98 1afvH1 SER 127 HA -0.20 0.05 0.53 -0.75 4.49 4.12 1afvH1 SER 127 HB2 -0.09 -0.03 0.25 -0.04 3.95 4.03 1afvH1 SER 127 HB3 -0.36 -0.03 0.06 -0.04 3.93 3.56 1afvH1 VAL 128 H -0.25 0.22 0.16 -0.55 8.24 7.83 1afvH1 VAL 128 HA -0.22 0.15 0.81 -0.75 4.13 4.12 1afvH1 VAL 128 HB -0.15 -0.01 0.05 -0.04 2.12 1.97 1afvH1 VAL 128 HG13 -0.11 -0.03 -0.24 -0.04 0.97 0.55 1afvH1 VAL 128 HG23 -0.15 0.04 -0.11 -0.04 0.95 0.69 1afvH1 TYR 129 H 0.00 0.53 0.31 -0.55 8.29 8.58 1afvH1 TYR 129 HA 0.02 0.22 0.96 -0.75 4.56 5.01 1afvH1 TYR 129 HB2 0.03 -0.05 0.12 -0.04 3.06 3.11 1afvH1 TYR 129 HB3 0.03 0.06 0.06 -0.04 2.98 3.09 1afvH1 TYR 129 HD2 0.03 0.01 0.01 -0.04 7.15 7.16 1afvH1 TYR 129 HE2 0.03 -0.04 -0.04 -0.04 6.85 6.76 1afvH1 PRO 130 HA 0.11 0.05 0.64 -0.51 4.44 4.73 1afvH1 PRO 130 HB2 0.11 0.04 -0.02 -0.04 2.28 2.37 1afvH1 PRO 130 HB3 0.09 -0.01 -0.01 -0.04 2.02 2.05 1afvH1 PRO 130 HG2 0.11 0.03 0.10 -0.04 2.03 2.23 1afvH1 PRO 130 HG3 0.10 0.05 0.07 -0.04 2.03 2.21 1afvH1 PRO 130 HD2 0.21 0.11 0.26 -0.04 3.68 4.22 1afvH1 PRO 130 HD3 0.11 0.16 0.14 -0.04 3.65 4.02 1afvH1 LEU 131 H 0.09 0.27 0.29 -0.55 8.37 8.47 1afvH1 LEU 131 HA 0.05 0.14 0.93 -0.75 4.35 4.72 1afvH1 LEU 131 HB2 0.06 0.11 0.21 -0.04 1.64 1.97 1afvH1 LEU 131 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.52 1afvH1 LEU 131 HG 0.10 0.01 -0.35 -0.04 1.64 1.37 1afvH1 LEU 131 HD13 0.09 -0.04 -0.33 -0.04 0.93 0.61 1afvH1 LEU 131 HD23 0.05 0.02 -0.07 -0.04 0.89 0.84 1afvH1 ALA 132 H 0.04 0.32 0.17 -0.55 8.40 8.39 1afvH1 ALA 132 HA -0.16 0.15 0.77 -0.75 4.34 4.34 1afvH1 ALA 132 HB3 0.21 0.00 -0.01 -0.04 1.41 1.57 1afvH1 PRO 133 HA 0.04 0.08 0.55 -0.51 4.44 4.60 1afvH1 PRO 133 HB2 0.08 0.00 -0.05 -0.04 2.28 2.28 1afvH1 PRO 133 HB3 0.03 -0.09 0.15 -0.04 2.02 2.07 1afvH1 PRO 133 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 1afvH1 PRO 133 HG3 -0.05 0.07 0.09 -0.04 2.03 2.10 1afvH1 PRO 133 HD2 0.12 0.12 0.14 -0.04 3.68 4.01 1afvH1 PRO 133 HD3 -0.20 0.21 0.27 -0.04 3.65 3.89 1afvH1 GLY 134 H 0.05 -0.00 0.18 -0.55 8.43 8.11 1afvH1 GLY 134 HA2 0.06 0.19 0.61 -0.51 4.01 4.36 1afvH1 GLY 134 HA3 0.04 -0.03 0.38 -0.51 4.01 3.90 1afvH1 SER 135 H 0.05 -0.29 0.19 -0.55 8.46 7.86 1afvH1 SER 135 HA 0.07 0.20 0.33 -0.75 4.49 4.33 1afvH1 SER 135 HB2 0.04 0.13 -0.29 -0.04 3.95 3.78 1afvH1 SER 135 HB3 0.03 -0.05 -0.09 -0.04 3.93 3.77 1afvH1 ALA 136 H 0.04 -0.13 0.18 -0.55 8.40 7.94 1afvH1 ALA 136 HA 0.03 0.13 0.37 -0.75 4.34 4.11 1afvH1 ALA 136 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1afvH1 ALA 137 H 0.04 -0.04 -0.16 -0.55 8.40 7.70 1afvH1 ALA 137 HA 0.02 -0.03 0.49 -0.75 4.34 4.07 1afvH1 ALA 137 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 1afvH1 GLN 138 H 0.03 -0.01 0.46 -0.55 8.47 8.40 1afvH1 GLN 138 HA 0.05 0.14 0.60 -0.75 4.36 4.39 1afvH1 GLN 138 HB2 0.04 0.15 -0.34 -0.04 2.15 1.96 1afvH1 GLN 138 HB3 0.02 -0.06 0.02 -0.04 2.02 1.97 1afvH1 GLN 138 HG2 0.03 -0.02 0.02 -0.04 2.40 2.38 1afvH1 GLN 138 HG3 0.02 -0.09 0.13 -0.04 2.39 2.42 1afvH1 GLN 138 HE21 0.08 -0.05 0.04 -0.04 6.97 6.99 1afvH1 GLN 138 HE22 0.06 0.12 -0.01 -0.04 7.69 7.82 1afvH1 THR 139 H 0.02 -0.04 0.23 -0.55 8.28 7.94 1afvH1 THR 139 HA 0.01 0.13 0.47 -0.75 4.39 4.25 1afvH1 THR 139 HB 0.01 -0.06 0.20 -0.04 4.32 4.42 1afvH1 THR 139 HG23 0.01 0.01 0.09 -0.04 1.22 1.28 1afvH1 ASN 140 H 0.01 0.12 0.17 -0.55 8.53 8.28 1afvH1 ASN 140 HA 0.01 0.04 0.38 -0.75 4.76 4.43 1afvH1 ASN 140 HB2 0.00 0.06 0.18 -0.04 2.88 3.08 1afvH1 ASN 140 HB3 0.00 0.02 0.14 -0.04 2.79 2.91 1afvH1 ASN 140 HD21 0.00 0.02 -0.15 -0.04 7.03 6.86 1afvH1 ASN 140 HD22 0.00 0.05 -0.15 -0.04 7.74 7.60 1afvH1 SER 141 H 0.01 0.13 -0.15 -0.55 8.46 7.91 1afvH1 SER 141 HA 0.02 0.00 0.27 -0.75 4.49 4.03 1afvH1 SER 141 HB2 0.01 0.14 -0.12 -0.04 3.95 3.94 1afvH1 SER 141 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 1afvH1 MET 142 H 0.01 0.57 -0.42 -0.55 8.47 8.09 1afvH1 MET 142 HA 0.01 0.13 1.15 -0.75 4.52 5.05 1afvH1 MET 142 HB2 -0.01 -0.08 -0.11 -0.04 2.15 1.92 1afvH1 MET 142 HB3 -0.02 -0.01 -0.13 -0.04 2.03 1.83 1afvH1 MET 142 HG2 -0.00 0.32 -0.17 -0.04 2.63 2.74 1afvH1 MET 142 HG3 -0.01 -0.07 -0.12 -0.04 2.56 2.31 1afvH1 MET 142 HE3 -0.03 -0.02 -0.13 -0.04 2.10 1.89 1afvH1 VAL 143 H -0.01 0.80 0.37 -0.55 8.24 8.85 1afvH1 VAL 143 HA -0.00 0.09 0.85 -0.75 4.13 4.30 1afvH1 VAL 143 HB 0.13 0.06 -0.08 -0.04 2.12 2.20 1afvH1 VAL 143 HG13 0.16 0.00 -0.03 -0.04 0.97 1.06 1afvH1 VAL 143 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 1afvH1 THR 144 H -0.09 0.12 0.17 -0.55 8.28 7.93 1afvH1 THR 144 HA -0.20 0.29 1.16 -0.75 4.39 4.89 1afvH1 THR 144 HB -0.07 -0.08 0.09 -0.04 4.32 4.22 1afvH1 THR 144 HG23 -0.07 0.01 -0.13 -0.04 1.22 0.98 1afvH1 LEU 145 H -0.33 0.73 0.43 -0.55 8.37 8.65 1afvH1 LEU 145 HA -0.29 0.20 0.81 -0.75 4.35 4.31 1afvH1 LEU 145 HB2 -0.51 -0.03 0.04 -0.04 1.64 1.10 1afvH1 LEU 145 HB3 -0.38 0.03 0.23 -0.04 1.64 1.48 1afvH1 LEU 145 HG -0.82 -0.09 -0.36 -0.04 1.64 0.32 1afvH1 LEU 145 HD13 -0.75 -0.01 -0.04 -0.04 0.93 0.10 1afvH1 LEU 145 HD23 -1.67 0.05 0.01 -0.04 0.89 -0.76 1afvH1 GLY 146 H 0.00 0.40 0.30 -0.55 8.43 8.58 1afvH1 GLY 146 HA2 0.35 0.12 0.54 -0.51 4.01 4.52 1afvH1 GLY 146 HA3 0.14 0.03 0.33 -0.51 4.01 4.01 1afvH1 CYS 147 H 0.51 0.32 0.22 -0.55 8.50 9.00 1afvH1 CYS 147 HA 0.13 0.30 0.98 -0.75 4.58 5.23 1afvH1 CYS 147 HB2 -0.08 -0.02 0.09 -0.04 2.97 2.92 1afvH1 CYS 147 HB3 -0.06 0.02 -0.09 -0.04 2.97 2.80 1afvH1 LEU 148 H 0.11 0.67 0.24 -0.55 8.37 8.85 1afvH1 LEU 148 HA 0.12 0.21 0.98 -0.75 4.35 4.90 1afvH1 LEU 148 HB2 0.13 -0.03 -0.02 -0.04 1.64 1.68 1afvH1 LEU 148 HB3 0.21 0.04 0.19 -0.04 1.64 2.03 1afvH1 LEU 148 HG 0.22 0.01 -0.28 -0.04 1.64 1.55 1afvH1 LEU 148 HD13 0.11 0.06 -0.06 -0.04 0.93 1.00 1afvH1 LEU 148 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.94 1afvH1 VAL 149 H 0.05 0.27 -0.01 -0.55 8.24 8.01 1afvH1 VAL 149 HA -0.08 0.13 0.65 -0.75 4.13 4.07 1afvH1 VAL 149 HB -0.20 0.04 -0.16 -0.04 2.12 1.77 1afvH1 VAL 149 HG13 -0.12 -0.01 -0.20 -0.04 0.97 0.60 1afvH1 VAL 149 HG23 -0.14 -0.01 -0.15 -0.04 0.95 0.61 1afvH1 LYS 150 H -0.03 0.78 0.09 -0.55 8.42 8.71 1afvH1 LYS 150 HA 0.18 0.10 1.18 -0.75 4.32 5.02 1afvH1 LYS 150 HB2 0.25 -0.01 -0.16 -0.04 1.87 1.91 1afvH1 LYS 150 HB3 0.30 0.06 0.08 -0.04 1.79 2.20 1afvH1 LYS 150 HG2 0.16 0.04 -0.08 -0.04 1.46 1.53 1afvH1 LYS 150 HG3 0.14 -0.06 0.09 -0.04 1.46 1.60 1afvH1 LYS 150 HD2 0.16 -0.01 -0.05 -0.04 1.69 1.74 1afvH1 LYS 150 HD3 0.19 0.01 -0.04 -0.04 1.68 1.80 1afvH1 LYS 150 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 1afvH1 LYS 150 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 1afvH1 GLY 151 H 0.15 0.29 0.31 -0.55 8.43 8.64 1afvH1 GLY 151 HA2 0.08 0.04 0.35 -0.51 4.01 3.96 1afvH1 GLY 151 HA3 0.10 0.01 0.45 -0.51 4.01 4.06 1afvH1 TYR 152 H 0.27 0.12 -0.11 -0.55 8.29 8.02 1afvH1 TYR 152 HA 0.10 0.40 0.57 -0.75 4.56 4.88 1afvH1 TYR 152 HB2 -0.25 0.11 -0.03 -0.04 3.06 2.85 1afvH1 TYR 152 HB3 -0.09 -0.12 -0.36 -0.04 2.98 2.37 1afvH1 TYR 152 HD2 -0.35 0.09 -0.32 -0.04 7.15 6.52 1afvH1 TYR 152 HE2 -0.10 -0.05 -0.30 -0.04 6.85 6.36 1afvH1 PHE 153 H 0.47 0.45 0.13 -0.55 8.34 8.83 1afvH1 PHE 153 HA 0.13 -0.11 0.23 -0.75 4.62 4.11 1afvH1 PHE 153 HB2 -0.06 0.21 0.03 -0.04 3.15 3.29 1afvH1 PHE 153 HB3 0.05 0.12 -0.13 -0.04 3.06 3.07 1afvH1 PHE 153 HD2 -0.10 -0.01 -0.56 -0.04 7.28 6.57 1afvH1 PHE 153 HE2 -0.01 0.07 -0.27 -0.04 7.38 7.13 1afvH1 PHE 153 HZ 0.03 -0.08 -0.19 -0.04 7.32 7.04 1afvH1 PRO 154 HA -0.99 0.04 0.18 -0.51 4.44 3.16 1afvH1 PRO 154 HB2 -0.36 0.02 0.06 -0.04 2.28 1.96 1afvH1 PRO 154 HB3 -1.15 0.02 -0.03 -0.04 2.02 0.81 1afvH1 PRO 154 HG2 -0.09 0.19 -0.20 -0.04 2.03 1.89 1afvH1 PRO 154 HG3 -0.16 0.00 -0.04 -0.04 2.03 1.79 1afvH1 PRO 154 HD2 -0.01 0.05 0.34 -0.04 3.68 4.03 1afvH1 PRO 154 HD3 -0.12 0.09 -0.09 -0.04 3.65 3.48 1afvH1 GLU 155 H -0.13 0.09 0.02 -0.55 8.60 8.03 1afvH1 GLU 155 HA 0.06 0.05 0.51 -0.75 4.29 4.16 1afvH1 GLU 155 HB2 -0.20 0.01 0.03 -0.04 2.09 1.89 1afvH1 GLU 155 HB3 -0.13 0.03 0.00 -0.04 1.99 1.85 1afvH1 GLU 155 HG2 -1.11 -0.03 -0.14 -0.04 2.34 1.03 1afvH1 GLU 155 HG3 -0.99 0.05 -0.05 -0.04 2.34 1.31 1afvH1 PRO 156 HA 0.04 -0.01 0.36 -0.51 4.44 4.32 1afvH1 PRO 156 HB2 -0.00 0.10 -0.05 -0.04 2.28 2.28 1afvH1 PRO 156 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 1afvH1 PRO 156 HG2 0.02 0.00 -0.13 -0.04 2.03 1.89 1afvH1 PRO 156 HG3 0.01 0.04 -0.03 -0.04 2.03 2.01 1afvH1 PRO 156 HD2 0.04 0.03 0.25 -0.04 3.68 3.95 1afvH1 PRO 156 HD3 0.01 0.14 0.11 -0.04 3.65 3.86 1afvH1 VAL 157 H -0.03 0.21 0.16 -0.55 8.24 8.03 1afvH1 VAL 157 HA -0.04 0.30 1.02 -0.75 4.13 4.65 1afvH1 VAL 157 HB -0.30 0.02 -0.16 -0.04 2.12 1.64 1afvH1 VAL 157 HG13 -0.82 -0.01 -0.21 -0.04 0.97 -0.10 1afvH1 VAL 157 HG23 -0.31 -0.03 -0.06 -0.04 0.95 0.50 1afvH1 THR 158 H -0.06 0.62 0.27 -0.55 8.28 8.56 1afvH1 THR 158 HA -0.05 0.16 0.96 -0.75 4.39 4.70 1afvH1 THR 158 HB -0.05 -0.03 0.21 -0.04 4.32 4.41 1afvH1 THR 158 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.04 1afvH1 VAL 159 H -0.08 0.23 0.10 -0.55 8.24 7.94 1afvH1 VAL 159 HA -0.18 0.23 0.91 -0.75 4.13 4.33 1afvH1 VAL 159 HB -0.08 0.01 0.03 -0.04 2.12 2.04 1afvH1 VAL 159 HG13 -0.31 -0.01 -0.15 -0.04 0.97 0.46 1afvH1 VAL 159 HG23 -0.13 0.00 -0.20 -0.04 0.95 0.59 1afvH1 THR 160 H -0.27 0.29 0.22 -0.55 8.28 7.97 1afvH1 THR 160 HA -0.05 0.25 0.75 -0.75 4.39 4.59 1afvH1 THR 160 HB -0.03 -0.09 -0.03 -0.04 4.32 4.13 1afvH1 THR 160 HG23 -0.04 0.03 -0.23 -0.04 1.22 0.95 1afvH1 TRP 161 H 0.15 0.35 0.10 -0.55 7.97 8.02 1afvH1 TRP 161 HA -0.02 0.20 1.03 -0.75 4.62 5.07 1afvH1 TRP 161 HB2 -0.04 0.43 0.18 -0.04 3.23 3.76 1afvH1 TRP 161 HB3 -0.03 -0.02 0.02 -0.04 3.23 3.16 1afvH1 TRP 161 HD1 -0.06 0.03 -0.19 -0.04 7.22 6.96 1afvH1 TRP 161 HE1 -0.05 0.00 -0.25 -0.04 10.20 9.86 1afvH1 TRP 161 HE3 -0.02 -0.00 -0.25 -0.04 7.59 7.27 1afvH1 TRP 161 HZ2 -0.03 0.23 0.23 -0.04 7.44 7.84 1afvH1 TRP 161 HZ3 -0.03 0.07 -0.27 -0.04 7.13 6.85 1afvH1 TRP 161 HH2 -0.05 -0.07 -0.12 -0.04 7.19 6.91 1afvH1 ASN 162 H 0.10 0.78 0.26 -0.55 8.53 9.12 1afvH1 ASN 162 HA 0.06 0.04 0.33 -0.75 4.76 4.44 1afvH1 ASN 162 HB2 0.12 -0.00 -0.14 -0.04 2.88 2.82 1afvH1 ASN 162 HB3 0.07 0.05 0.13 -0.04 2.79 3.00 1afvH1 ASN 162 HD21 0.14 0.48 0.25 -0.04 7.03 7.84 1afvH1 ASN 162 HD22 0.10 -0.04 -0.02 -0.04 7.74 7.74 1afvH1 SER 163 H -0.02 0.12 -0.15 -0.55 8.46 7.86 1afvH1 SER 163 HA -0.02 0.05 0.19 -0.75 4.49 3.95 1afvH1 SER 163 HB2 0.01 0.14 -0.13 -0.04 3.95 3.94 1afvH1 SER 163 HB3 -0.00 0.04 0.13 -0.04 3.93 4.07 1afvH1 GLY 164 H 0.03 0.11 -0.85 -0.55 8.43 7.16 1afvH1 GLY 164 HA2 0.03 -0.08 0.25 -0.51 4.01 3.71 1afvH1 GLY 164 HA3 0.01 0.17 0.66 -0.51 4.01 4.34 1afvH1 SER 165 H 0.04 0.45 -0.30 -0.55 8.46 8.10 1afvH1 SER 165 HA 0.03 0.02 0.33 -0.75 4.49 4.11 1afvH1 SER 165 HB2 0.04 0.08 0.11 -0.04 3.95 4.14 1afvH1 SER 165 HB3 0.03 -0.07 0.08 -0.04 3.93 3.93 1afvH1 LEU 166 H 0.10 0.47 -0.26 -0.55 8.37 8.13 1afvH1 LEU 166 HA 0.03 0.10 0.72 -0.75 4.35 4.45 1afvH1 LEU 166 HB2 0.12 -0.04 -0.11 -0.04 1.64 1.57 1afvH1 LEU 166 HB3 0.22 -0.11 0.03 -0.04 1.64 1.73 1afvH1 LEU 166 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 1afvH1 LEU 166 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 1afvH1 LEU 166 HD23 -0.11 0.00 -0.23 -0.04 0.89 0.51 1afvH1 SER 167 H 0.01 0.20 0.02 -0.55 8.46 8.15 1afvH1 SER 167 HA 0.03 0.13 0.80 -0.75 4.49 4.69 1afvH1 SER 167 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.88 1afvH1 SER 167 HB3 0.01 0.14 0.03 -0.04 3.93 4.07 1afvH1 SER 168 H -0.03 0.09 0.15 -0.55 8.46 8.11 1afvH1 SER 168 HA -0.08 0.01 0.49 -0.75 4.49 4.15 1afvH1 SER 168 HB2 -0.05 0.03 0.15 -0.04 3.95 4.04 1afvH1 SER 168 HB3 -0.06 0.03 0.04 -0.04 3.93 3.91 1afvH1 GLY 169 H -0.18 0.15 0.23 -0.55 8.43 8.09 1afvH1 GLY 169 HA2 -0.20 -0.01 0.37 -0.51 4.01 3.66 1afvH1 GLY 169 HA3 -0.19 0.22 0.91 -0.51 4.01 4.44 1afvH1 VAL 170 H -0.23 0.35 0.05 -0.55 8.24 7.86 1afvH1 VAL 170 HA -0.34 0.38 0.71 -0.75 4.13 4.13 1afvH1 VAL 170 HB -0.08 0.04 0.14 -0.04 2.12 2.18 1afvH1 VAL 170 HG13 0.15 -0.04 -0.17 -0.04 0.97 0.87 1afvH1 VAL 170 HG23 -0.21 0.00 -0.10 -0.04 0.95 0.60 1afvH1 HIS 171 H -0.13 0.46 0.13 -0.55 8.41 8.32 1afvH1 HIS 171 HA -0.26 0.12 0.65 -0.75 4.63 4.38 1afvH1 HIS 171 HB2 -0.30 -0.03 0.18 -0.04 3.26 3.08 1afvH1 HIS 171 HB3 -0.86 -0.04 0.09 -0.04 3.20 2.35 1afvH1 HIS 171 HD2 -0.14 -0.02 0.07 -0.04 6.97 6.84 1afvH1 HIS 171 HE1 -0.04 -0.04 -0.07 -0.04 7.75 7.55 1afvH1 THR 172 H -0.11 0.19 0.00 -0.55 8.28 7.83 1afvH1 THR 172 HA -0.02 0.12 0.95 -0.75 4.39 4.68 1afvH1 THR 172 HB -0.02 0.00 0.22 -0.04 4.32 4.48 1afvH1 THR 172 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 1afvH1 PHE 173 H -0.05 0.34 0.34 -0.55 8.34 8.41 1afvH1 PHE 173 HA 0.05 0.05 0.43 -0.75 4.62 4.39 1afvH1 PHE 173 HB2 0.05 -0.08 0.17 -0.04 3.15 3.25 1afvH1 PHE 173 HB3 0.04 0.04 0.12 -0.04 3.06 3.22 1afvH1 PHE 173 HD2 0.04 0.00 0.01 -0.04 7.28 7.29 1afvH1 PHE 173 HE2 -0.02 -0.06 0.01 -0.04 7.38 7.28 1afvH1 PHE 173 HZ -0.05 -0.02 0.01 -0.04 7.32 7.21 1afvH1 PRO 174 HA 0.07 0.03 0.49 -0.51 4.44 4.52 1afvH1 PRO 174 HB2 0.08 0.00 0.00 -0.04 2.28 2.33 1afvH1 PRO 174 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 1afvH1 PRO 174 HG2 0.08 0.02 0.09 -0.04 2.03 2.18 1afvH1 PRO 174 HG3 0.07 0.07 0.11 -0.04 2.03 2.24 1afvH1 PRO 174 HD2 0.20 0.07 0.21 -0.04 3.68 4.12 1afvH1 PRO 174 HD3 0.18 0.12 0.25 -0.04 3.65 4.16 1afvH1 ALA 175 H 0.02 0.08 0.18 -0.55 8.40 8.14 1afvH1 ALA 175 HA 0.13 0.28 0.83 -0.75 4.34 4.83 1afvH1 ALA 175 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.34 1afvH1 VAL 176 H 0.15 0.47 0.39 -0.55 8.24 8.70 1afvH1 VAL 176 HA 0.14 0.12 0.66 -0.75 4.13 4.30 1afvH1 VAL 176 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 1afvH1 VAL 176 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.92 1afvH1 VAL 176 HG23 0.06 0.04 0.01 -0.04 0.95 1.02 1afvH1 LEU 177 H 0.10 0.16 0.09 -0.55 8.37 8.17 1afvH1 LEU 177 HA -0.26 0.37 0.82 -0.75 4.35 4.54 1afvH1 LEU 177 HB2 -0.16 0.04 -0.04 -0.04 1.64 1.44 1afvH1 LEU 177 HB3 -0.02 -0.02 0.20 -0.04 1.64 1.76 1afvH1 LEU 177 HG -0.19 -0.18 -0.16 -0.04 1.64 1.06 1afvH1 LEU 177 HD13 -0.68 0.03 -0.34 -0.04 0.93 -0.10 1afvH1 LEU 177 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 1afvH1 GLN 178 H -0.04 0.45 0.06 -0.55 8.47 8.40 1afvH1 GLN 178 HA -0.03 0.02 0.65 -0.75 4.36 4.25 1afvH1 GLN 178 HB2 0.01 -0.04 0.00 -0.04 2.15 2.08 1afvH1 GLN 178 HB3 -0.00 0.06 0.08 -0.04 2.02 2.11 1afvH1 GLN 178 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 1afvH1 GLN 178 HG3 -0.01 0.04 -0.17 -0.04 2.39 2.20 1afvH1 GLN 178 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1afvH1 GLN 178 HE22 -0.02 0.04 -0.26 -0.04 7.69 7.41 1afvH1 SER 179 H -0.05 0.18 0.17 -0.55 8.46 8.21 1afvH1 SER 179 HA -0.07 -0.02 0.35 -0.75 4.49 4.01 1afvH1 SER 179 HB2 -0.06 0.02 0.13 -0.04 3.95 4.00 1afvH1 SER 179 HB3 -0.04 -0.03 0.02 -0.04 3.93 3.84 1afvH1 ASP 180 H -0.13 0.10 -0.07 -0.55 8.40 7.74 1afvH1 ASP 180 HA -0.25 -0.04 0.21 -0.75 4.63 3.80 1afvH1 ASP 180 HB2 -0.17 0.12 -0.29 -0.04 2.71 2.33 1afvH1 ASP 180 HB3 -0.34 0.00 0.23 -0.04 2.70 2.56 1afvH1 LEU 181 H -0.21 0.08 -0.80 -0.55 8.37 6.90 1afvH1 LEU 181 HA -0.17 0.23 0.66 -0.75 4.35 4.31 1afvH1 LEU 181 HB2 -0.08 0.22 -0.04 -0.04 1.64 1.70 1afvH1 LEU 181 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.47 1afvH1 LEU 181 HG -0.13 0.05 -0.46 -0.04 1.64 1.06 1afvH1 LEU 181 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1afvH1 LEU 181 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1afvH1 TYR 182 H -0.15 0.69 0.17 -0.55 8.29 8.45 1afvH1 TYR 182 HA -0.09 0.49 1.11 -0.75 4.56 5.31 1afvH1 TYR 182 HB2 -1.32 0.01 -0.17 -0.04 3.06 1.54 1afvH1 TYR 182 HB3 -0.41 -0.06 -0.11 -0.04 2.98 2.35 1afvH1 TYR 182 HD2 -0.23 0.12 -0.54 -0.04 7.15 6.46 1afvH1 TYR 182 HE2 -0.07 -0.05 -0.15 -0.04 6.85 6.53 1afvH1 THR 183 H 0.21 0.41 0.27 -0.55 8.28 8.62 1afvH1 THR 183 HA 0.25 0.18 0.78 -0.75 4.39 4.85 1afvH1 THR 183 HB 0.12 -0.06 0.07 -0.04 4.32 4.42 1afvH1 THR 183 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 1afvH1 LEU 184 H 0.18 0.70 0.34 -0.55 8.37 9.05 1afvH1 LEU 184 HA 0.14 0.15 0.53 -0.75 4.35 4.42 1afvH1 LEU 184 HB2 0.15 0.30 0.05 -0.04 1.64 2.10 1afvH1 LEU 184 HB3 0.18 -0.11 -0.20 -0.04 1.64 1.47 1afvH1 LEU 184 HG 0.06 -0.10 -0.22 -0.04 1.64 1.34 1afvH1 LEU 184 HD13 0.05 0.04 -0.11 -0.04 0.93 0.87 1afvH1 LEU 184 HD23 0.10 -0.03 -0.14 -0.04 0.89 0.77 1afvH1 SER 185 H 0.22 0.41 0.26 -0.55 8.46 8.80 1afvH1 SER 185 HA 0.15 0.19 0.85 -0.75 4.49 4.93 1afvH1 SER 185 HB2 0.26 -0.05 -0.02 -0.04 3.95 4.10 1afvH1 SER 185 HB3 0.19 0.03 0.07 -0.04 3.93 4.19 1afvH1 SER 186 H 0.25 0.45 0.21 -0.55 8.46 8.82 1afvH1 SER 186 HA 0.14 0.33 0.92 -0.75 4.49 5.13 1afvH1 SER 186 HB2 0.13 0.05 -0.17 -0.04 3.95 3.92 1afvH1 SER 186 HB3 0.29 -0.09 0.09 -0.04 3.93 4.19 1afvH1 SER 187 H 0.15 0.34 0.21 -0.55 8.46 8.61 1afvH1 SER 187 HA 0.02 0.16 0.83 -0.75 4.49 4.75 1afvH1 SER 187 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 1afvH1 SER 187 HB3 0.16 -0.05 0.06 -0.04 3.93 4.06 1afvH1 VAL 188 H -0.46 0.75 0.36 -0.55 8.24 8.34 1afvH1 VAL 188 HA -0.54 0.20 0.66 -0.75 4.13 3.70 1afvH1 VAL 188 HB -2.31 0.00 -0.21 -0.04 2.12 -0.44 1afvH1 VAL 188 HG13 -1.46 -0.02 -0.13 -0.04 0.97 -0.68 1afvH1 VAL 188 HG23 -0.62 0.01 -0.26 -0.04 0.95 0.04 1afvH1 THR 189 H -0.29 0.25 0.03 -0.55 8.28 7.72 1afvH1 THR 189 HA -0.20 0.24 1.17 -0.75 4.39 4.85 1afvH1 THR 189 HB -0.13 -0.01 0.17 -0.04 4.32 4.31 1afvH1 THR 189 HG23 -0.06 -0.01 -0.23 -0.04 1.22 0.88 1afvH1 VAL 190 H -0.15 0.59 0.33 -0.55 8.24 8.45 1afvH1 VAL 190 HA -0.06 0.26 0.93 -0.75 4.13 4.51 1afvH1 VAL 190 HB 0.07 -0.07 -0.09 -0.04 2.12 1.99 1afvH1 VAL 190 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 1afvH1 VAL 190 HG23 -0.13 -0.00 -0.03 -0.04 0.95 0.75 1afvH1 PRO 191 HA 0.01 0.36 0.73 -0.51 4.44 5.03 1afvH1 PRO 191 HB2 0.02 -0.01 0.15 -0.04 2.28 2.40 1afvH1 PRO 191 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1afvH1 PRO 191 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 1afvH1 PRO 191 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1afvH1 PRO 191 HD2 0.02 0.06 0.12 -0.04 3.68 3.84 1afvH1 PRO 191 HD3 -0.02 0.21 0.26 -0.04 3.65 4.05 1afvH1 SER 192 H 0.05 0.25 0.08 -0.55 8.46 8.29 1afvH1 SER 192 HA 0.12 -0.00 0.19 -0.75 4.49 4.05 1afvH1 SER 192 HB2 0.04 -0.05 -0.09 -0.04 3.95 3.81 1afvH1 SER 192 HB3 0.05 0.03 -0.12 -0.04 3.93 3.85 1afvH1 SER 193 H 0.03 0.10 -0.05 -0.55 8.46 7.99 1afvH1 SER 193 HA 0.01 0.05 0.51 -0.75 4.49 4.31 1afvH1 SER 193 HB2 0.01 0.02 0.20 -0.04 3.95 4.14 1afvH1 SER 193 HB3 0.00 -0.00 0.17 -0.04 3.93 4.05 1afvH1 THR 194 H 0.08 0.46 -0.38 -0.55 8.28 7.89 1afvH1 THR 194 HA 0.04 0.18 0.73 -0.75 4.39 4.58 1afvH1 THR 194 HB 0.10 -0.03 -0.07 -0.04 4.32 4.28 1afvH1 THR 194 HG23 0.04 0.03 -0.14 -0.04 1.22 1.10 1afvH1 TRP 195 H 0.34 0.11 -0.05 -0.55 7.97 7.82 1afvH1 TRP 195 HA 0.01 0.12 0.20 -0.75 4.62 4.20 1afvH1 TRP 195 HB2 0.01 0.06 0.06 -0.04 3.23 3.32 1afvH1 TRP 195 HB3 -0.02 -0.07 0.05 -0.04 3.23 3.14 1afvH1 TRP 195 HD1 -0.01 -0.02 -0.04 -0.04 7.22 7.10 1afvH1 TRP 195 HE1 -0.00 0.00 -0.05 -0.04 10.20 10.10 1afvH1 TRP 195 HE3 0.04 0.14 -0.08 -0.04 7.59 7.65 1afvH1 TRP 195 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.35 1afvH1 TRP 195 HZ3 0.04 -0.08 -0.89 -0.04 7.13 6.17 1afvH1 TRP 195 HH2 0.03 -0.02 -0.29 -0.04 7.19 6.87 1afvH1 PRO 196 HA -0.89 0.09 0.46 -0.51 4.44 3.60 1afvH1 PRO 196 HB2 -0.30 0.02 -0.05 -0.04 2.28 1.91 1afvH1 PRO 196 HB3 -0.51 0.01 0.11 -0.04 2.02 1.59 1afvH1 PRO 196 HG2 -0.31 0.05 0.01 -0.04 2.03 1.75 1afvH1 PRO 196 HG3 -1.24 0.01 0.01 -0.04 2.03 0.78 1afvH1 PRO 196 HD2 -0.17 0.10 -0.23 -0.04 3.68 3.34 1afvH1 PRO 196 HD3 -0.21 0.01 -0.01 -0.04 3.65 3.39 1afvH1 SER 197 H -0.11 0.60 -0.42 -0.55 8.46 7.99 1afvH1 SER 197 HA -0.07 0.11 0.65 -0.75 4.49 4.43 1afvH1 SER 197 HB2 -0.05 0.03 -0.03 -0.04 3.95 3.87 1afvH1 SER 197 HB3 -0.04 -0.07 0.15 -0.04 3.93 3.93 1afvH1 GLU 198 H 0.02 0.49 -0.06 -0.55 8.60 8.50 1afvH1 GLU 198 HA 0.04 0.06 0.61 -0.75 4.29 4.24 1afvH1 GLU 198 HB2 0.09 -0.11 -0.60 -0.04 2.09 1.42 1afvH1 GLU 198 HB3 0.07 -0.00 -0.17 -0.04 1.99 1.85 1afvH1 GLU 198 HG2 0.02 0.25 -0.31 -0.04 2.34 2.26 1afvH1 GLU 198 HG3 0.04 -0.06 -0.08 -0.04 2.34 2.20 1afvH1 THR 199 H 0.06 0.11 0.06 -0.55 8.28 7.97 1afvH1 THR 199 HA 0.11 0.10 0.47 -0.75 4.39 4.32 1afvH1 THR 199 HB 0.08 -0.06 -0.01 -0.04 4.32 4.28 1afvH1 THR 199 HG23 0.05 0.01 -0.02 -0.04 1.22 1.23 1afvH1 VAL 200 H 0.20 0.31 0.10 -0.55 8.24 8.30 1afvH1 VAL 200 HA 0.22 0.10 0.68 -0.75 4.13 4.37 1afvH1 VAL 200 HB 0.23 0.06 0.23 -0.04 2.12 2.59 1afvH1 VAL 200 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 1afvH1 VAL 200 HG23 0.19 0.09 -0.25 -0.04 0.95 0.94 1afvH1 THR 201 H 0.22 0.17 0.06 -0.55 8.28 8.17 1afvH1 THR 201 HA 0.13 0.27 0.99 -0.75 4.39 5.02 1afvH1 THR 201 HB 0.03 -0.09 -0.10 -0.04 4.32 4.12 1afvH1 THR 201 HG23 -0.01 0.04 -0.35 -0.04 1.22 0.86 1afvH1 CYS 202 H -0.23 0.40 0.19 -0.55 8.50 8.31 1afvH1 CYS 202 HA -0.83 0.24 1.15 -0.75 4.58 4.39 1afvH1 CYS 202 HB2 -1.23 0.08 0.07 -0.04 2.97 1.86 1afvH1 CYS 202 HB3 -2.14 0.01 0.02 -0.04 2.97 0.83 1afvH1 ASN 203 H -0.38 0.57 0.21 -0.55 8.53 8.38 1afvH1 ASN 203 HA -0.16 0.32 0.99 -0.75 4.76 5.15 1afvH1 ASN 203 HB2 -0.12 0.01 0.15 -0.04 2.88 2.87 1afvH1 ASN 203 HB3 -0.09 0.08 0.00 -0.04 2.79 2.74 1afvH1 ASN 203 HD21 -0.04 -0.15 -0.11 -0.04 7.03 6.70 1afvH1 ASN 203 HD22 -0.06 0.15 -0.13 -0.04 7.74 7.66 1afvH1 VAL 204 H -0.17 0.51 0.12 -0.55 8.24 8.15 1afvH1 VAL 204 HA -0.18 0.14 0.75 -0.75 4.13 4.09 1afvH1 VAL 204 HB -0.15 -0.02 0.13 -0.04 2.12 2.04 1afvH1 VAL 204 HG13 -0.20 0.00 -0.27 -0.04 0.97 0.47 1afvH1 VAL 204 HG23 -0.21 -0.01 -0.16 -0.04 0.95 0.53 1afvH1 ALA 205 H -0.11 0.66 0.30 -0.55 8.40 8.71 1afvH1 ALA 205 HA -0.04 0.17 1.02 -0.75 4.34 4.73 1afvH1 ALA 205 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.39 1afvH1 HIS 206 H 0.04 0.97 0.29 -0.55 8.41 9.16 1afvH1 HIS 206 HA -0.08 0.23 1.02 -0.75 4.63 5.05 1afvH1 HIS 206 HB2 -0.14 -0.01 -0.09 -0.04 3.26 2.98 1afvH1 HIS 206 HB3 -0.04 -0.01 0.20 -0.04 3.20 3.31 1afvH1 HIS 206 HD2 0.01 0.29 -0.05 -0.04 6.97 7.17 1afvH1 HIS 206 HE1 0.22 0.23 -0.07 -0.04 7.75 8.09 1afvH1 PRO 207 HA -0.05 0.03 0.35 -0.51 4.44 4.26 1afvH1 PRO 207 HB2 -0.02 0.06 0.05 -0.04 2.28 2.33 1afvH1 PRO 207 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1afvH1 PRO 207 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1afvH1 PRO 207 HG3 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1afvH1 PRO 207 HD2 0.09 0.40 0.23 -0.04 3.68 4.36 1afvH1 PRO 207 HD3 0.03 0.20 -0.17 -0.04 3.65 3.67 1afvH1 ALA 208 H -0.23 0.21 -0.21 -0.55 8.40 7.62 1afvH1 ALA 208 HA -0.12 0.04 0.35 -0.75 4.34 3.86 1afvH1 ALA 208 HB3 -0.27 0.02 -0.04 -0.04 1.41 1.08 1afvH1 SER 209 H -0.76 0.15 -0.26 -0.55 8.46 7.05 1afvH1 SER 209 HA -0.08 0.19 0.68 -0.75 4.49 4.52 1afvH1 SER 209 HB2 0.03 0.00 -0.01 -0.04 3.95 3.92 1afvH1 SER 209 HB3 0.01 0.05 -0.30 -0.04 3.93 3.65 1afvH1 SER 210 H -0.13 0.33 -0.47 -0.55 8.46 7.64 1afvH1 SER 210 HA -0.05 -0.01 0.24 -0.75 4.49 3.91 1afvH1 SER 210 HB2 -0.03 0.14 -0.12 -0.04 3.95 3.90 1afvH1 SER 210 HB3 -0.02 -0.09 0.15 -0.04 3.93 3.93 1afvH1 THR 211 H -0.03 0.34 -0.20 -0.55 8.28 7.83 1afvH1 THR 211 HA -0.01 0.18 0.92 -0.75 4.39 4.73 1afvH1 THR 211 HB 0.05 -0.08 0.01 -0.04 4.32 4.26 1afvH1 THR 211 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 1afvH1 LYS 212 H -0.02 0.35 0.17 -0.55 8.42 8.36 1afvH1 LYS 212 HA -0.04 0.30 0.87 -0.75 4.32 4.70 1afvH1 LYS 212 HB2 -0.03 -0.02 -0.14 -0.04 1.87 1.64 1afvH1 LYS 212 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 1afvH1 LYS 212 HG2 -0.05 0.02 -0.27 -0.04 1.46 1.12 1afvH1 LYS 212 HG3 -0.06 -0.01 -0.23 -0.04 1.46 1.12 1afvH1 LYS 212 HD2 -0.03 -0.00 -0.10 -0.04 1.69 1.51 1afvH1 LYS 212 HD3 -0.03 -0.01 -0.12 -0.04 1.68 1.48 1afvH1 LYS 212 HE2 -0.05 0.02 -0.14 -0.04 2.99 2.77 1afvH1 LYS 212 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.82 1afvH1 VAL 213 H -0.08 0.56 0.25 -0.55 8.24 8.42 1afvH1 VAL 213 HA -0.05 0.19 0.86 -0.75 4.13 4.38 1afvH1 VAL 213 HB -0.05 0.01 0.11 -0.04 2.12 2.15 1afvH1 VAL 213 HG13 -0.05 0.03 -0.22 -0.04 0.97 0.70 1afvH1 VAL 213 HG23 -0.10 0.00 -0.13 -0.04 0.95 0.68 1afvH1 ASP 214 H -0.05 0.28 0.17 -0.55 8.40 8.26 1afvH1 ASP 214 HA -0.10 0.42 1.04 -0.75 4.63 5.23 1afvH1 ASP 214 HB2 -0.03 0.01 0.08 -0.04 2.71 2.72 1afvH1 ASP 214 HB3 -0.04 -0.05 -0.07 -0.04 2.70 2.50 1afvH1 LYS 215 H -0.11 0.38 0.16 -0.55 8.42 8.29 1afvH1 LYS 215 HA 0.00 0.22 0.93 -0.75 4.32 4.72 1afvH1 LYS 215 HB2 -0.07 -0.07 0.04 -0.04 1.87 1.73 1afvH1 LYS 215 HB3 0.02 0.03 -0.07 -0.04 1.79 1.73 1afvH1 LYS 215 HG2 -0.05 -0.05 -0.33 -0.04 1.46 0.98 1afvH1 LYS 215 HG3 -0.02 0.02 -0.29 -0.04 1.46 1.13 1afvH1 LYS 215 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1afvH1 LYS 215 HD3 0.00 0.13 0.13 -0.04 1.68 1.89 1afvH1 LYS 215 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1afvH1 LYS 215 HE3 0.03 0.08 -0.00 -0.04 2.99 3.06 1afvH1 LYS 216 H 0.04 0.22 0.00 -0.55 8.42 8.13 1afvH1 LYS 216 HA 0.11 -0.03 0.58 -0.75 4.32 4.22 1afvH1 LYS 216 HB2 0.06 -0.05 0.03 -0.04 1.87 1.88 1afvH1 LYS 216 HB3 0.08 0.03 0.09 -0.04 1.79 1.95 1afvH1 LYS 216 HG2 0.14 0.19 -0.32 -0.04 1.46 1.43 1afvH1 LYS 216 HG3 0.12 -0.13 -0.12 -0.04 1.46 1.29 1afvH1 LYS 216 HD2 0.07 0.03 -0.09 -0.04 1.69 1.66 1afvH1 LYS 216 HD3 0.06 -0.05 -0.06 -0.04 1.68 1.59 1afvH1 LYS 216 HE2 0.06 -0.04 -0.04 -0.04 2.99 2.94 1afvH1 LYS 216 HE3 0.07 0.07 -0.10 -0.04 2.99 2.99 1afvH1 ILE 217 H 0.22 0.50 0.43 -0.55 8.25 8.84 1afvH1 ILE 217 HA 0.18 -0.03 0.50 -0.75 4.18 4.07 1afvH1 ILE 217 HB 0.15 0.04 0.25 -0.04 1.89 2.30 1afvH1 ILE 217 HG12 0.35 0.07 0.19 -0.04 1.49 2.07 1afvH1 ILE 217 HG13 0.34 -0.10 0.04 -0.04 1.21 1.45 1afvH1 ILE 217 HG23 -0.14 -0.03 -0.03 -0.04 0.93 0.69 1afvH1 ILE 217 HD13 0.17 -0.03 -0.02 -0.04 0.88 0.95 1afvH1 VAL 218 H 0.24 0.14 0.19 -0.55 8.24 8.26 1afvH1 VAL 218 HA 0.32 0.26 0.92 -0.75 4.13 4.88 1afvH1 VAL 218 HB 0.08 0.09 0.03 -0.04 2.12 2.29 1afvH1 VAL 218 HG13 0.11 0.04 -0.18 -0.04 0.97 0.90 1afvH1 VAL 218 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.98 1afvH1 PRO 219 HA 0.31 -0.02 0.46 -0.51 4.44 4.68 1afvH1 PRO 219 HB2 -0.14 0.03 0.10 -0.04 2.28 2.23 1afvH1 PRO 219 HB3 -0.22 0.02 0.08 -0.04 2.02 1.86 1afvH1 PRO 219 HG2 -0.54 0.08 0.13 -0.04 2.03 1.65 1afvH1 PRO 219 HG3 -1.59 -0.00 0.02 -0.04 2.03 0.42 1afvH1 PRO 219 HD2 -0.11 0.08 0.20 -0.04 3.68 3.81 1afvH1 PRO 219 HD3 -0.17 0.21 0.20 -0.04 3.65 3.84 1afvH1 LYS 220 H 0.18 0.10 0.11 -0.55 8.42 8.25 1afvH1 LYS 220 HA 0.07 0.17 0.48 -0.75 4.32 4.29 1afvH1 LYS 220 HB2 0.07 -0.03 0.08 -0.04 1.87 1.94 1afvH1 LYS 220 HB3 0.11 0.05 0.05 -0.04 1.79 1.96 1afvH1 LYS 220 HG2 0.13 0.06 0.11 -0.04 1.46 1.71 1afvH1 LYS 220 HG3 0.07 -0.04 0.07 -0.04 1.46 1.53 1afvH1 LYS 220 HD2 0.09 0.01 0.04 -0.04 1.69 1.79 1afvH1 LYS 220 HD3 0.07 0.03 -0.06 -0.04 1.68 1.68 1afvH1 LYS 220 HE2 0.04 -0.06 0.02 -0.04 2.99 2.96 1afvH1 LYS 220 HE3 0.05 -0.01 0.04 -0.04 2.99 3.03