============================================================================= 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 23 0.900 -1.531 -15.291 4.263 -99.200 -91.000 TYR 27 0.840 7.051 -11.796 7.164 -99.200 -91.000 HIS 32 0.900 3.240 -24.442 18.924 -99.200 -91.000 TYR 33 0.840 -1.799 -28.161 16.042 -99.200 -91.000 HIS 34 0.900 -0.096 -28.959 24.099 -99.200 -91.000 PHE 80 1.000 18.198 -27.903 21.692 -99.200 -91.000 TYR 91 0.840 15.953 -22.513 8.269 -99.200 -91.000 HIS 93 0.900 5.865 -26.777 3.173 -99.200 -91.000 TRP 94 1.040 6.980 -22.277 2.733 -99.200 -91.000 TRP6 94 1.020 5.731 -22.136 4.727 -99.200 -91.000 PHE 107 1.000 -3.481 -15.126 32.751 -99.200 -91.000 TYR 108 0.840 -1.952 -23.227 34.518 -99.200 -91.000 PHE 129 1.000 9.278 -20.554 35.863 -99.200 -91.000 TYR 137 0.840 18.303 -20.713 26.090 -99.200 -91.000 PHE 138 1.000 15.975 -25.512 25.689 -99.200 -91.000 PHE 143 1.000 14.903 -16.829 13.690 -99.200 -91.000 HIS 145 0.900 22.465 -23.532 17.766 -99.200 -91.000 HIS 154 0.900 23.301 -19.402 -0.775 -99.200 -91.000 TYR 159 0.840 17.761 -13.999 9.136 -99.200 -91.000 TYR 176 0.840 -3.454 -15.607 37.466 -99.200 -91.000 TYR 179 0.840 1.338 -14.582 33.072 -99.200 -91.000 TRP 223 1.040 -15.616 -9.106 29.706 -99.200 -91.000 TRP6 223 1.020 -16.574 -7.809 27.958 -99.200 -91.000 HIS 226 0.900 -12.336 -8.157 36.212 -99.200 -91.000 TYR 233 0.840 -9.280 3.906 22.644 -99.200 -91.000 PHE 248 1.000 6.978 0.182 13.173 -99.200 -91.000 TYR 256 0.840 19.989 2.174 15.075 -99.200 -91.000 TYR 268 0.840 -5.251 -2.292 33.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4vA1 THR 5 HA -0.05 -0.05 0.16 -0.75 4.39 3.70 3h4vA1 THR 5 HB -0.03 -0.02 0.05 -0.04 4.32 4.28 3h4vA1 THR 5 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 3h4vA1 VAL 6 H -0.10 0.18 0.08 -0.55 8.24 7.84 3h4vA1 VAL 6 HA -0.19 0.14 0.75 -0.75 4.13 4.08 3h4vA1 VAL 6 HB -0.16 -0.05 0.15 -0.04 2.12 2.02 3h4vA1 VAL 6 HG13 -0.31 0.04 -0.01 -0.04 0.97 0.66 3h4vA1 VAL 6 HG23 -0.13 -0.01 -0.00 -0.04 0.95 0.76 3h4vA1 PRO 7 HA -0.14 0.05 0.41 -0.51 4.44 4.24 3h4vA1 PRO 7 HB2 -0.33 -0.03 -0.05 -0.04 2.28 1.83 3h4vA1 PRO 7 HB3 -0.22 0.01 0.07 -0.04 2.02 1.83 3h4vA1 PRO 7 HG2 -1.04 -0.00 -0.11 -0.04 2.03 0.83 3h4vA1 PRO 7 HG3 -0.52 0.02 0.02 -0.04 2.03 1.52 3h4vA1 PRO 7 HD2 -0.33 0.19 0.19 -0.04 3.68 3.69 3h4vA1 PRO 7 HD3 -0.25 0.22 0.24 -0.04 3.65 3.82 3h4vA1 VAL 8 H 0.02 0.06 0.17 -0.55 8.24 7.94 3h4vA1 VAL 8 HA -0.14 0.36 0.97 -0.75 4.13 4.57 3h4vA1 VAL 8 HB -0.02 -0.15 -0.12 -0.04 2.12 1.79 3h4vA1 VAL 8 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.92 3h4vA1 VAL 8 HG23 -0.28 0.07 -0.15 -0.04 0.95 0.55 3h4vA1 ALA 9 H 0.03 0.86 0.36 -0.55 8.40 9.11 3h4vA1 ALA 9 HA 0.04 0.18 1.01 -0.75 4.34 4.82 3h4vA1 ALA 9 HB3 -0.17 0.00 -0.07 -0.04 1.41 1.13 3h4vA1 LEU 10 H 0.12 0.78 0.34 -0.55 8.37 9.05 3h4vA1 LEU 10 HA 0.13 0.20 1.04 -0.75 4.35 4.97 3h4vA1 LEU 10 HB2 0.17 0.05 0.08 -0.04 1.64 1.89 3h4vA1 LEU 10 HB3 0.15 0.05 0.24 -0.04 1.64 2.04 3h4vA1 LEU 10 HG 0.07 -0.10 -0.24 -0.04 1.64 1.33 3h4vA1 LEU 10 HD13 0.12 0.02 -0.13 -0.04 0.93 0.90 3h4vA1 LEU 10 HD23 0.13 0.01 -0.17 -0.04 0.89 0.82 3h4vA1 VAL 11 H 0.10 0.70 0.25 -0.55 8.24 8.73 3h4vA1 VAL 11 HA 0.03 0.14 0.93 -0.75 4.13 4.47 3h4vA1 VAL 11 HB 0.07 -0.01 0.13 -0.04 2.12 2.28 3h4vA1 VAL 11 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 3h4vA1 VAL 11 HG23 0.01 0.01 -0.28 -0.04 0.95 0.65 3h4vA1 THR 12 H 0.02 0.55 0.30 -0.55 8.28 8.60 3h4vA1 THR 12 HA 0.13 0.07 0.68 -0.75 4.39 4.52 3h4vA1 THR 12 HB -0.26 -0.05 0.11 -0.04 4.32 4.07 3h4vA1 THR 12 HG23 -0.16 0.06 -0.00 -0.04 1.22 1.07 3h4vA1 GLY 13 H 0.82 0.11 0.06 -0.55 8.43 8.87 3h4vA1 GLY 13 HA2 0.23 -0.10 0.36 -0.51 4.01 3.99 3h4vA1 GLY 13 HA3 0.17 0.01 0.46 -0.51 4.01 4.14 3h4vA1 ALA 14 H 0.18 0.64 0.06 -0.55 8.40 8.74 3h4vA1 ALA 14 HA 0.08 0.07 0.10 -0.75 4.34 3.83 3h4vA1 ALA 14 HB3 0.10 0.06 -0.01 -0.04 1.41 1.53 3h4vA1 ALA 15 H 0.09 -0.00 -0.26 -0.55 8.40 7.68 3h4vA1 ALA 15 HA 0.02 0.15 -0.03 -0.75 4.34 3.72 3h4vA1 ALA 15 HB3 0.02 -0.04 -0.01 -0.04 1.41 1.33 3h4vA1 LYS 16 H 0.05 0.17 -0.24 -0.55 8.42 7.84 3h4vA1 LYS 16 HA 0.02 0.31 0.97 -0.75 4.32 4.86 3h4vA1 LYS 16 HB2 0.04 -0.02 -0.07 -0.04 1.87 1.79 3h4vA1 LYS 16 HB3 0.03 0.00 0.08 -0.04 1.79 1.85 3h4vA1 LYS 16 HG2 0.01 0.15 -0.23 -0.04 1.46 1.35 3h4vA1 LYS 16 HG3 0.02 -0.14 -0.22 -0.04 1.46 1.08 3h4vA1 LYS 16 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 3h4vA1 LYS 16 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 3h4vA1 LYS 16 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.87 3h4vA1 LYS 16 HE3 0.04 0.06 -0.02 -0.04 2.99 3.03 3h4vA1 ARG 17 H 0.02 0.18 0.13 -0.55 8.46 8.24 3h4vA1 ARG 17 HA 0.03 0.06 0.36 -0.75 4.34 4.03 3h4vA1 ARG 17 HB2 0.03 0.03 -0.16 -0.04 1.90 1.76 3h4vA1 ARG 17 HB3 0.03 0.08 0.13 -0.04 1.80 2.00 3h4vA1 ARG 17 HG2 0.03 0.08 0.06 -0.04 1.67 1.80 3h4vA1 ARG 17 HG3 0.03 -0.11 0.02 -0.04 1.67 1.56 3h4vA1 ARG 17 HD2 0.04 0.04 0.02 -0.04 3.22 3.27 3h4vA1 ARG 17 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 3h4vA1 LEU 18 H 0.03 0.19 0.17 -0.55 8.37 8.21 3h4vA1 LEU 18 HA 0.02 -0.01 0.16 -0.75 4.35 3.77 3h4vA1 LEU 18 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 3h4vA1 LEU 18 HB3 0.02 0.03 0.06 -0.04 1.64 1.70 3h4vA1 LEU 18 HG 0.00 0.05 0.03 -0.04 1.64 1.68 3h4vA1 LEU 18 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 3h4vA1 LEU 18 HD23 0.01 -0.04 -0.10 -0.04 0.89 0.72 3h4vA1 GLY 19 H 0.04 0.16 0.01 -0.55 8.43 8.10 3h4vA1 GLY 19 HA2 0.03 0.05 0.44 -0.51 4.01 4.03 3h4vA1 GLY 19 HA3 0.05 0.27 0.26 -0.51 4.01 4.08 3h4vA1 ARG 20 H 0.04 0.38 -0.39 -0.55 8.46 7.93 3h4vA1 ARG 20 HA 0.03 0.22 0.55 -0.75 4.34 4.39 3h4vA1 ARG 20 HB2 0.02 0.16 -0.35 -0.04 1.90 1.69 3h4vA1 ARG 20 HB3 0.02 -0.05 -0.35 -0.04 1.80 1.38 3h4vA1 ARG 20 HG2 0.01 -0.04 -0.46 -0.04 1.67 1.15 3h4vA1 ARG 20 HG3 0.01 0.03 -0.11 -0.04 1.67 1.56 3h4vA1 ARG 20 HD2 0.01 0.12 0.01 -0.04 3.22 3.32 3h4vA1 ARG 20 HD3 0.01 -0.12 -0.05 -0.04 3.22 3.02 3h4vA1 SER 21 H 0.02 0.44 -0.21 -0.55 8.46 8.17 3h4vA1 SER 21 HA 0.02 0.04 0.31 -0.75 4.49 4.12 3h4vA1 SER 21 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.87 3h4vA1 SER 21 HB3 0.02 0.16 -0.04 -0.04 3.93 4.03 3h4vA1 ILE 22 H 0.02 0.35 -0.40 -0.55 8.25 7.68 3h4vA1 ILE 22 HA 0.01 0.04 0.59 -0.75 4.18 4.07 3h4vA1 ILE 22 HB 0.02 0.09 0.15 -0.04 1.89 2.10 3h4vA1 ILE 22 HG12 0.01 -0.05 0.00 -0.04 1.49 1.41 3h4vA1 ILE 22 HG13 0.02 0.11 0.04 -0.04 1.21 1.33 3h4vA1 ILE 22 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 3h4vA1 ILE 22 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.67 3h4vA1 ALA 23 H 0.03 0.65 -0.02 -0.55 8.40 8.52 3h4vA1 ALA 23 HA 0.03 0.03 0.40 -0.75 4.34 4.05 3h4vA1 ALA 23 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 3h4vA1 GLU 24 H 0.03 0.65 -0.20 -0.55 8.60 8.53 3h4vA1 GLU 24 HA 0.05 0.07 0.31 -0.75 4.29 3.96 3h4vA1 GLU 24 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 3h4vA1 GLU 24 HB3 0.04 -0.03 -0.07 -0.04 1.99 1.89 3h4vA1 GLU 24 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.27 3h4vA1 GLU 24 HG3 0.01 0.13 -0.03 -0.04 2.34 2.41 3h4vA1 GLY 25 H 0.04 0.36 -0.39 -0.55 8.43 7.89 3h4vA1 GLY 25 HA2 0.05 -0.01 0.27 -0.51 4.01 3.81 3h4vA1 GLY 25 HA3 0.04 0.03 0.25 -0.51 4.01 3.82 3h4vA1 LEU 26 H 0.03 0.57 -0.20 -0.55 8.37 8.22 3h4vA1 LEU 26 HA 0.05 0.06 0.51 -0.75 4.35 4.21 3h4vA1 LEU 26 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 3h4vA1 LEU 26 HB3 -0.22 -0.01 -0.10 -0.04 1.64 1.26 3h4vA1 LEU 26 HG -0.09 -0.00 -0.07 -0.04 1.64 1.43 3h4vA1 LEU 26 HD13 -0.17 -0.03 -0.22 -0.04 0.93 0.47 3h4vA1 LEU 26 HD23 -0.48 0.01 -0.11 -0.04 0.89 0.27 3h4vA1 HIS 27 H 0.16 0.63 -0.13 -0.55 8.41 8.52 3h4vA1 HIS 27 HA 0.06 0.28 0.44 -0.75 4.63 4.65 3h4vA1 HIS 27 HB2 0.03 0.03 0.11 -0.04 3.26 3.39 3h4vA1 HIS 27 HB3 0.03 0.03 0.13 -0.04 3.20 3.35 3h4vA1 HIS 27 HD2 0.02 0.16 0.13 -0.04 6.97 7.23 3h4vA1 HIS 27 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.63 3h4vA1 ALA 28 H 0.12 0.41 -0.29 -0.55 8.40 8.09 3h4vA1 ALA 28 HA 0.03 0.06 0.40 -0.75 4.34 4.07 3h4vA1 ALA 28 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 3h4vA1 GLU 29 H 0.08 0.35 -0.48 -0.55 8.60 8.00 3h4vA1 GLU 29 HA 0.02 0.06 0.71 -0.75 4.29 4.32 3h4vA1 GLU 29 HB2 0.23 0.13 0.13 -0.04 2.09 2.54 3h4vA1 GLU 29 HB3 0.10 -0.06 0.12 -0.04 1.99 2.11 3h4vA1 GLU 29 HG2 0.08 0.24 0.05 -0.04 2.34 2.67 3h4vA1 GLU 29 HG3 0.11 -0.06 -0.01 -0.04 2.34 2.33 3h4vA1 GLY 30 H -0.07 0.35 -0.29 -0.55 8.43 7.87 3h4vA1 GLY 30 HA2 -0.18 0.02 0.23 -0.51 4.01 3.57 3h4vA1 GLY 30 HA3 -0.18 0.10 0.78 -0.51 4.01 4.20 3h4vA1 TYR 31 H 0.09 0.28 -0.02 -0.55 8.29 8.08 3h4vA1 TYR 31 HA -0.17 0.23 0.45 -0.75 4.56 4.32 3h4vA1 TYR 31 HB2 -0.06 -0.13 -0.34 -0.04 3.06 2.50 3h4vA1 TYR 31 HB3 -0.10 0.04 -0.20 -0.04 2.98 2.67 3h4vA1 TYR 31 HD2 -0.07 0.06 -0.35 -0.04 7.15 6.75 3h4vA1 TYR 31 HE2 -0.04 -0.02 -0.14 -0.04 6.85 6.61 3h4vA1 ALA 32 H -0.30 0.64 0.30 -0.55 8.40 8.49 3h4vA1 ALA 32 HA -0.23 0.26 0.82 -0.75 4.34 4.43 3h4vA1 ALA 32 HB3 -1.45 -0.01 0.03 -0.04 1.41 -0.05 3h4vA1 VAL 33 H 0.04 0.48 0.05 -0.55 8.24 8.26 3h4vA1 VAL 33 HA 0.06 0.30 1.16 -0.75 4.13 4.89 3h4vA1 VAL 33 HB 0.13 -0.03 0.09 -0.04 2.12 2.27 3h4vA1 VAL 33 HG13 0.08 -0.04 -0.20 -0.04 0.97 0.76 3h4vA1 VAL 33 HG23 0.11 0.08 -0.27 -0.04 0.95 0.83 3h4vA1 CYS 34 H 0.24 0.61 0.29 -0.55 8.50 9.09 3h4vA1 CYS 34 HA 0.27 0.04 0.74 -0.75 4.58 4.88 3h4vA1 CYS 34 HB2 0.35 0.08 0.04 -0.04 2.97 3.41 3h4vA1 CYS 34 HB3 0.20 -0.12 0.23 -0.04 2.97 3.24 3h4vA1 LEU 35 H 0.15 0.77 0.29 -0.55 8.37 9.04 3h4vA1 LEU 35 HA 0.14 0.16 0.86 -0.75 4.35 4.75 3h4vA1 LEU 35 HB2 0.12 -0.04 0.28 -0.04 1.64 1.95 3h4vA1 LEU 35 HB3 0.11 -0.12 0.02 -0.04 1.64 1.60 3h4vA1 LEU 35 HG 0.12 0.18 -0.07 -0.04 1.64 1.83 3h4vA1 LEU 35 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 3h4vA1 LEU 35 HD23 0.07 0.01 -0.10 -0.04 0.89 0.82 3h4vA1 HIS 36 H 0.23 0.60 0.31 -0.55 8.41 9.00 3h4vA1 HIS 36 HA 0.05 0.43 0.88 -0.75 4.63 5.24 3h4vA1 HIS 36 HB2 0.03 0.09 0.03 -0.04 3.26 3.36 3h4vA1 HIS 36 HB3 0.06 0.06 0.13 -0.04 3.20 3.41 3h4vA1 HIS 36 HD2 -0.05 0.08 -0.10 -0.04 6.97 6.85 3h4vA1 HIS 36 HE1 0.06 -0.09 -0.06 -0.04 7.75 7.61 3h4vA1 TYR 37 H -0.84 0.64 0.43 -0.55 8.29 7.97 3h4vA1 TYR 37 HA -0.19 -0.06 0.61 -0.75 4.56 4.17 3h4vA1 TYR 37 HB2 -0.06 -0.24 -0.01 -0.04 3.06 2.71 3h4vA1 TYR 37 HB3 -0.06 0.14 -0.24 -0.04 2.98 2.77 3h4vA1 TYR 37 HD2 -0.05 -0.06 -0.46 -0.04 7.15 6.53 3h4vA1 TYR 37 HE2 -0.03 0.06 -0.26 -0.04 6.85 6.59 3h4vA1 HIS 38 H 0.18 -0.13 0.15 -0.55 8.41 8.07 3h4vA1 HIS 38 HA -0.18 0.27 0.97 -0.75 4.63 4.94 3h4vA1 HIS 38 HB2 0.06 0.20 0.03 -0.04 3.26 3.51 3h4vA1 HIS 38 HB3 0.07 -0.13 0.18 -0.04 3.20 3.28 3h4vA1 HIS 38 HD2 0.09 -0.01 0.02 -0.04 6.97 7.02 3h4vA1 HIS 38 HE1 0.04 0.06 -0.02 -0.04 7.75 7.79 3h4vA1 ARG 39 H 0.07 -0.00 0.21 -0.55 8.46 8.19 3h4vA1 ARG 39 HA -0.08 0.33 0.90 -0.75 4.34 4.73 3h4vA1 ARG 39 HB2 -0.06 -0.01 0.08 -0.04 1.90 1.86 3h4vA1 ARG 39 HB3 -0.09 0.07 0.14 -0.04 1.80 1.88 3h4vA1 ARG 39 HG2 -0.73 0.09 -0.22 -0.04 1.67 0.77 3h4vA1 ARG 39 HG3 -0.52 -0.04 -0.04 -0.04 1.67 1.03 3h4vA1 ARG 39 HD2 -0.09 0.01 0.01 -0.04 3.22 3.11 3h4vA1 ARG 39 HD3 -0.14 0.05 0.01 -0.04 3.22 3.10 3h4vA1 SER 40 H 0.15 -0.11 -0.02 -0.55 8.46 7.93 3h4vA1 SER 40 HA -0.03 0.28 0.76 -0.75 4.49 4.75 3h4vA1 SER 40 HB2 0.04 -0.05 0.15 -0.04 3.95 4.04 3h4vA1 SER 40 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 3h4vA1 ALA 41 H -0.07 0.36 -0.34 -0.55 8.40 7.80 3h4vA1 ALA 41 HA -1.23 0.07 0.31 -0.75 4.34 2.74 3h4vA1 ALA 41 HB3 -0.08 0.05 0.02 -0.04 1.41 1.35 3h4vA1 ALA 42 H -0.12 0.12 -0.10 -0.55 8.40 7.75 3h4vA1 ALA 42 HA -0.10 0.12 0.30 -0.75 4.34 3.90 3h4vA1 ALA 42 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 3h4vA1 GLU 43 H -0.09 0.03 -0.15 -0.55 8.60 7.85 3h4vA1 GLU 43 HA -0.05 0.09 0.46 -0.75 4.29 4.04 3h4vA1 GLU 43 HB2 -0.05 -0.06 -0.00 -0.04 2.09 1.94 3h4vA1 GLU 43 HB3 -0.03 0.21 -0.00 -0.04 1.99 2.13 3h4vA1 GLU 43 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.27 3h4vA1 GLU 43 HG3 -0.03 0.05 0.02 -0.04 2.34 2.34 3h4vA1 ALA 44 H -0.21 0.37 -0.30 -0.55 8.40 7.71 3h4vA1 ALA 44 HA -0.06 0.08 0.44 -0.75 4.34 4.05 3h4vA1 ALA 44 HB3 -0.27 -0.00 0.01 -0.04 1.41 1.10 3h4vA1 ASN 45 H -0.22 0.58 0.07 -0.55 8.53 8.41 3h4vA1 ASN 45 HA -0.06 0.03 0.51 -0.75 4.76 4.50 3h4vA1 ASN 45 HB2 -0.10 0.07 0.11 -0.04 2.88 2.92 3h4vA1 ASN 45 HB3 -0.06 0.00 0.03 -0.04 2.79 2.72 3h4vA1 ASN 45 HD21 -0.11 -0.06 -0.05 -0.04 7.03 6.76 3h4vA1 ASN 45 HD22 -0.11 -0.05 -0.14 -0.04 7.74 7.40 3h4vA1 ALA 46 H -0.07 0.44 -0.25 -0.55 8.40 7.97 3h4vA1 ALA 46 HA -0.03 0.04 0.38 -0.75 4.34 3.97 3h4vA1 ALA 46 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 3h4vA1 LEU 47 H -0.04 0.51 -0.10 -0.55 8.37 8.19 3h4vA1 LEU 47 HA -0.03 0.01 0.55 -0.75 4.35 4.12 3h4vA1 LEU 47 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.70 3h4vA1 LEU 47 HB3 -0.02 0.08 0.21 -0.04 1.64 1.86 3h4vA1 LEU 47 HG -0.01 0.04 -0.37 -0.04 1.64 1.26 3h4vA1 LEU 47 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.83 3h4vA1 LEU 47 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.78 3h4vA1 SER 48 H -0.02 0.66 -0.08 -0.55 8.46 8.48 3h4vA1 SER 48 HA 0.01 0.05 0.44 -0.75 4.49 4.22 3h4vA1 SER 48 HB2 0.01 0.02 -0.04 -0.04 3.95 3.91 3h4vA1 SER 48 HB3 -0.01 0.09 0.10 -0.04 3.93 4.07 3h4vA1 ALA 49 H -0.02 0.52 -0.25 -0.55 8.40 8.10 3h4vA1 ALA 49 HA 0.00 -0.00 0.33 -0.75 4.34 3.91 3h4vA1 ALA 49 HB3 -0.01 0.03 0.09 -0.04 1.41 1.49 3h4vA1 THR 50 H -0.03 0.40 -0.20 -0.55 8.28 7.90 3h4vA1 THR 50 HA -0.02 0.00 0.45 -0.75 4.39 4.07 3h4vA1 THR 50 HB -0.05 0.15 0.18 -0.04 4.32 4.56 3h4vA1 THR 50 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 3h4vA1 LEU 51 H -0.08 0.45 -0.17 -0.55 8.37 8.03 3h4vA1 LEU 51 HA -0.30 0.03 0.31 -0.75 4.35 3.62 3h4vA1 LEU 51 HB2 -0.13 0.03 0.10 -0.04 1.64 1.60 3h4vA1 LEU 51 HB3 -0.63 0.09 -0.03 -0.04 1.64 1.03 3h4vA1 LEU 51 HG -0.15 0.20 0.03 -0.04 1.64 1.68 3h4vA1 LEU 51 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 3h4vA1 LEU 51 HD23 -0.43 -0.03 -0.09 -0.04 0.89 0.30 3h4vA1 ASN 52 H 0.00 0.71 -0.04 -0.55 8.53 8.66 3h4vA1 ASN 52 HA 0.11 0.24 0.46 -0.75 4.76 4.82 3h4vA1 ASN 52 HB2 0.04 0.06 0.10 -0.04 2.88 3.03 3h4vA1 ASN 52 HB3 0.06 -0.09 0.04 -0.04 2.79 2.76 3h4vA1 ASN 52 HD21 0.08 0.34 0.05 -0.04 7.03 7.45 3h4vA1 ASN 52 HD22 0.04 -0.05 -0.18 -0.04 7.74 7.50 3h4vA1 ALA 53 H 0.02 0.50 -0.30 -0.55 8.40 8.07 3h4vA1 ALA 53 HA 0.03 -0.04 0.27 -0.75 4.34 3.84 3h4vA1 ALA 53 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 3h4vA1 ARG 54 H 0.03 0.43 -0.21 -0.55 8.46 8.17 3h4vA1 ARG 54 HA 0.05 -0.03 0.56 -0.75 4.34 4.17 3h4vA1 ARG 54 HB2 0.16 0.15 0.06 -0.04 1.90 2.23 3h4vA1 ARG 54 HB3 0.11 -0.07 0.03 -0.04 1.80 1.83 3h4vA1 ARG 54 HG2 0.03 -0.11 0.02 -0.04 1.67 1.56 3h4vA1 ARG 54 HG3 0.01 0.45 0.09 -0.04 1.67 2.18 3h4vA1 ARG 54 HD2 0.04 0.01 -0.08 -0.04 3.22 3.14 3h4vA1 ARG 54 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 3h4vA1 ARG 55 H 0.12 0.47 -0.30 -0.55 8.46 8.19 3h4vA1 ARG 55 HA 0.07 0.05 0.58 -0.75 4.34 4.28 3h4vA1 ARG 55 HB2 0.08 -0.01 -0.21 -0.04 1.90 1.71 3h4vA1 ARG 55 HB3 0.18 -0.02 0.07 -0.04 1.80 1.98 3h4vA1 ARG 55 HG2 0.03 0.06 -0.12 -0.04 1.67 1.60 3h4vA1 ARG 55 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 3h4vA1 ARG 55 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.05 3h4vA1 ARG 55 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 3h4vA1 PRO 56 HA 0.09 -0.04 0.52 -0.51 4.44 4.50 3h4vA1 PRO 56 HB2 0.07 0.01 0.03 -0.04 2.28 2.36 3h4vA1 PRO 56 HB3 0.07 -0.06 0.09 -0.04 2.02 2.08 3h4vA1 PRO 56 HG2 0.04 -0.03 0.07 -0.04 2.03 2.08 3h4vA1 PRO 56 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 3h4vA1 PRO 56 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 3h4vA1 PRO 56 HD3 0.05 0.22 0.00 -0.04 3.65 3.89 3h4vA1 ASN 57 H 0.14 0.05 0.23 -0.55 8.53 8.40 3h4vA1 ASN 57 HA 0.25 -0.03 0.40 -0.75 4.76 4.63 3h4vA1 ASN 57 HB2 0.17 -0.09 -0.01 -0.04 2.88 2.91 3h4vA1 ASN 57 HB3 0.24 0.18 -0.06 -0.04 2.79 3.10 3h4vA1 ASN 57 HD21 0.23 0.07 0.06 -0.04 7.03 7.36 3h4vA1 ASN 57 HD22 0.27 0.01 0.05 -0.04 7.74 8.02 3h4vA1 SER 58 H 0.23 0.26 -0.21 -0.55 8.46 8.19 3h4vA1 SER 58 HA 0.17 0.23 0.99 -0.75 4.49 5.12 3h4vA1 SER 58 HB2 0.08 0.04 0.18 -0.04 3.95 4.21 3h4vA1 SER 58 HB3 0.11 0.08 -0.09 -0.04 3.93 3.99 3h4vA1 ALA 59 H 0.41 0.17 -0.15 -0.55 8.40 8.29 3h4vA1 ALA 59 HA 0.45 0.20 0.57 -0.75 4.34 4.80 3h4vA1 ALA 59 HB3 0.11 0.02 0.01 -0.04 1.41 1.52 3h4vA1 ILE 60 H 0.25 0.52 0.35 -0.55 8.25 8.82 3h4vA1 ILE 60 HA -0.05 0.10 0.66 -0.75 4.18 4.14 3h4vA1 ILE 60 HB -0.24 0.02 0.10 -0.04 1.89 1.73 3h4vA1 ILE 60 HG12 -0.03 0.03 -0.14 -0.04 1.49 1.30 3h4vA1 ILE 60 HG13 0.01 -0.13 -0.20 -0.04 1.21 0.85 3h4vA1 ILE 60 HG23 -0.91 0.01 -0.24 -0.04 0.93 -0.25 3h4vA1 ILE 60 HD13 -0.38 0.02 -0.16 -0.04 0.88 0.32 3h4vA1 THR 61 H 0.01 0.22 0.20 -0.55 8.28 8.16 3h4vA1 THR 61 HA 0.14 0.40 0.97 -0.75 4.39 5.15 3h4vA1 THR 61 HB 0.25 -0.05 -0.01 -0.04 4.32 4.48 3h4vA1 THR 61 HG23 0.02 -0.01 -0.31 -0.04 1.22 0.88 3h4vA1 VAL 62 H 0.12 0.53 0.23 -0.55 8.24 8.57 3h4vA1 VAL 62 HA 0.01 0.13 0.54 -0.75 4.13 4.05 3h4vA1 VAL 62 HB 0.05 -0.07 -0.05 -0.04 2.12 2.01 3h4vA1 VAL 62 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 3h4vA1 VAL 62 HG23 0.02 0.02 -0.19 -0.04 0.95 0.75 3h4vA1 GLN 63 H -0.18 0.20 0.13 -0.55 8.47 8.07 3h4vA1 GLN 63 HA -0.96 0.23 0.87 -0.75 4.36 3.74 3h4vA1 GLN 63 HB2 -0.79 0.00 -0.03 -0.04 2.15 1.29 3h4vA1 GLN 63 HB3 -0.21 0.00 0.10 -0.04 2.02 1.87 3h4vA1 GLN 63 HG2 -0.46 0.00 0.01 -0.04 2.40 1.90 3h4vA1 GLN 63 HG3 -0.10 0.00 -0.04 -0.04 2.39 2.21 3h4vA1 GLN 63 HE21 0.13 -0.13 -0.09 -0.04 6.97 6.84 3h4vA1 GLN 63 HE22 0.25 0.12 -0.01 -0.04 7.69 8.00 3h4vA1 ALA 64 H -0.31 0.57 0.34 -0.55 8.40 8.46 3h4vA1 ALA 64 HA -0.02 0.05 0.30 -0.75 4.34 3.93 3h4vA1 ALA 64 HB3 0.12 0.05 -0.05 -0.04 1.41 1.49 3h4vA1 ASP 65 H -0.03 0.19 0.09 -0.55 8.40 8.10 3h4vA1 ASP 65 HA -0.73 -0.01 0.76 -0.75 4.63 3.90 3h4vA1 ASP 65 HB2 -0.07 0.04 0.13 -0.04 2.71 2.77 3h4vA1 ASP 65 HB3 -0.06 0.08 0.16 -0.04 2.70 2.84 3h4vA1 LEU 66 H -0.14 0.10 0.02 -0.55 8.37 7.81 3h4vA1 LEU 66 HA 0.01 0.25 0.65 -0.75 4.35 4.51 3h4vA1 LEU 66 HB2 0.01 -0.07 -0.06 -0.04 1.64 1.48 3h4vA1 LEU 66 HB3 0.01 0.07 0.00 -0.04 1.64 1.67 3h4vA1 LEU 66 HG 0.03 0.03 -0.23 -0.04 1.64 1.42 3h4vA1 LEU 66 HD13 -0.28 -0.00 -0.06 -0.04 0.93 0.54 3h4vA1 LEU 66 HD23 -0.06 0.03 -0.17 -0.04 0.89 0.66 3h4vA1 SER 67 H -0.05 -0.05 -0.23 -0.55 8.46 7.58 3h4vA1 SER 67 HA 0.07 0.11 0.69 -0.75 4.49 4.60 3h4vA1 SER 67 HB2 0.06 -0.03 0.05 -0.04 3.95 4.00 3h4vA1 SER 67 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.86 3h4vA1 ASN 68 H 0.10 0.62 0.14 -0.55 8.53 8.83 3h4vA1 ASN 68 HA 0.12 0.09 0.43 -0.75 4.76 4.65 3h4vA1 ASN 68 HB2 0.11 -0.02 0.15 -0.04 2.88 3.08 3h4vA1 ASN 68 HB3 0.09 -0.03 0.28 -0.04 2.79 3.09 3h4vA1 ASN 68 HD21 0.06 0.01 0.00 -0.04 7.03 7.07 3h4vA1 ASN 68 HD22 0.04 -0.00 0.05 -0.04 7.74 7.78 3h4vA1 VAL 69 H 0.06 0.72 0.04 -0.55 8.24 8.52 3h4vA1 VAL 69 HA 0.05 0.13 0.80 -0.75 4.13 4.36 3h4vA1 VAL 69 HB 0.04 0.14 -0.02 -0.04 2.12 2.24 3h4vA1 VAL 69 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.74 3h4vA1 VAL 69 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 3h4vA1 ALA 70 H 0.03 0.11 0.11 -0.55 8.40 8.11 3h4vA1 ALA 70 HA 0.02 0.17 0.82 -0.75 4.34 4.60 3h4vA1 ALA 70 HB3 0.02 -0.02 -0.06 -0.04 1.41 1.31 3h4vA1 THR 71 H 0.01 0.82 0.23 -0.55 8.28 8.79 3h4vA1 THR 71 HA 0.02 0.26 1.08 -0.75 4.39 4.99 3h4vA1 THR 71 HB 0.02 0.03 0.14 -0.04 4.32 4.47 3h4vA1 THR 71 HG23 0.02 0.01 -0.22 -0.04 1.22 0.99 3h4vA1 ALA 72 H 0.00 0.12 0.15 -0.55 8.40 8.13 3h4vA1 ALA 72 HA 0.01 0.15 -0.08 -0.75 4.34 3.67 3h4vA1 ALA 72 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3h4vA1 PRO 73 HA 0.00 0.21 0.55 -0.51 4.44 4.69 3h4vA1 PRO 73 HB2 0.01 -0.14 0.04 -0.04 2.28 2.15 3h4vA1 PRO 73 HB3 0.00 0.05 -0.19 -0.04 2.02 1.85 3h4vA1 PRO 73 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 3h4vA1 PRO 73 HG3 0.01 0.00 0.06 -0.04 2.03 2.06 3h4vA1 PRO 73 HD2 0.01 0.11 0.11 -0.04 3.68 3.86 3h4vA1 PRO 73 HD3 0.01 0.27 0.19 -0.04 3.65 4.08 3h4vA1 VAL 74 H 0.00 0.08 0.07 -0.55 8.24 7.84 3h4vA1 VAL 74 HA -0.00 0.13 0.12 -0.75 4.13 3.63 3h4vA1 VAL 74 HB 0.00 0.02 -0.00 -0.04 2.12 2.10 3h4vA1 VAL 74 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 3h4vA1 VAL 74 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 3h4vA1 ALA 77 HA 0.01 -0.13 0.25 -0.75 4.34 3.71 3h4vA1 ALA 77 HB3 0.00 -0.00 -0.05 -0.04 1.41 1.32 3h4vA1 ASP 78 H 0.00 0.00 0.07 -0.55 8.40 7.93 3h4vA1 ASP 78 HA 0.00 0.39 1.00 -0.75 4.63 5.27 3h4vA1 ASP 78 HB2 0.00 -0.15 0.06 -0.04 2.71 2.58 3h4vA1 ASP 78 HB3 0.01 0.10 -0.06 -0.04 2.70 2.71 3h4vA1 GLY 79 H 0.00 -0.02 0.13 -0.55 8.43 7.99 3h4vA1 GLY 79 HA2 0.00 0.11 0.26 -0.51 4.01 3.88 3h4vA1 GLY 79 HA3 0.00 0.07 0.44 -0.51 4.01 4.01 3h4vA1 SER 80 H 0.00 0.15 0.13 -0.55 8.46 8.20 3h4vA1 SER 80 HA 0.00 0.18 0.74 -0.75 4.49 4.66 3h4vA1 SER 80 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 3h4vA1 SER 80 HB3 0.00 0.20 -0.55 -0.04 3.93 3.54 3h4vA1 ALA 81 H 0.00 0.11 0.12 -0.55 8.40 8.08 3h4vA1 ALA 81 HA 0.00 0.16 0.53 -0.75 4.34 4.27 3h4vA1 ALA 81 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 3h4vA1 PRO 82 HA 0.01 0.21 0.49 -0.51 4.44 4.63 3h4vA1 PRO 82 HB2 0.01 -0.07 -0.12 -0.04 2.28 2.06 3h4vA1 PRO 82 HB3 0.01 0.14 -0.04 -0.04 2.02 2.09 3h4vA1 PRO 82 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 3h4vA1 PRO 82 HG3 0.01 0.10 0.04 -0.04 2.03 2.14 3h4vA1 PRO 82 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 3h4vA1 PRO 82 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 3h4vA1 VAL 83 H 0.00 0.16 -0.43 -0.55 8.24 7.42 3h4vA1 VAL 83 HA -0.01 0.15 0.69 -0.75 4.13 4.20 3h4vA1 VAL 83 HB -0.01 -0.27 0.08 -0.04 2.12 1.88 3h4vA1 VAL 83 HG13 -0.03 0.05 -0.08 -0.04 0.97 0.87 3h4vA1 VAL 83 HG23 -0.01 0.06 -0.13 -0.04 0.95 0.83 3h4vA1 THR 84 H -0.01 0.20 0.13 -0.55 8.28 8.05 3h4vA1 THR 84 HA 0.01 0.13 0.62 -0.75 4.39 4.40 3h4vA1 THR 84 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 3h4vA1 THR 84 HG23 0.02 0.06 0.03 -0.04 1.22 1.28 3h4vA1 LEU 85 H 0.04 0.21 0.07 -0.55 8.37 8.13 3h4vA1 LEU 85 HA 0.02 0.16 0.46 -0.75 4.35 4.24 3h4vA1 LEU 85 HB2 0.10 0.16 0.12 -0.04 1.64 1.98 3h4vA1 LEU 85 HB3 0.18 -0.08 0.06 -0.04 1.64 1.76 3h4vA1 LEU 85 HG 0.37 -0.02 -0.29 -0.04 1.64 1.66 3h4vA1 LEU 85 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 3h4vA1 LEU 85 HD23 0.23 0.00 -0.24 -0.04 0.89 0.85 3h4vA1 PHE 86 H -0.15 0.07 -0.18 -0.55 8.34 7.52 3h4vA1 PHE 86 HA -0.63 0.10 0.28 -0.75 4.62 3.62 3h4vA1 PHE 86 HB2 -1.87 0.05 0.05 -0.04 3.15 1.33 3h4vA1 PHE 86 HB3 -0.51 -0.07 0.03 -0.04 3.06 2.47 3h4vA1 PHE 86 HD2 -0.37 -0.04 -0.04 -0.04 7.28 6.79 3h4vA1 PHE 86 HE2 -0.08 0.05 -0.05 -0.04 7.38 7.27 3h4vA1 PHE 86 HZ -0.01 0.07 -0.06 -0.04 7.32 7.28 3h4vA1 THR 87 H -0.15 -0.00 -0.26 -0.55 8.28 7.31 3h4vA1 THR 87 HA -0.43 0.08 0.48 -0.75 4.39 3.76 3h4vA1 THR 87 HB -0.09 0.10 0.13 -0.04 4.32 4.41 3h4vA1 THR 87 HG23 -0.09 0.02 -0.10 -0.04 1.22 1.01 3h4vA1 ARG 88 H -0.10 0.52 -0.08 -0.55 8.46 8.25 3h4vA1 ARG 88 HA -0.07 0.02 0.40 -0.75 4.34 3.94 3h4vA1 ARG 88 HB2 -0.03 0.11 0.12 -0.04 1.90 2.06 3h4vA1 ARG 88 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.73 3h4vA1 ARG 88 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 3h4vA1 ARG 88 HG3 -0.03 0.15 -0.06 -0.04 1.67 1.69 3h4vA1 ARG 88 HD2 -0.01 -0.05 0.07 -0.04 3.22 3.19 3h4vA1 ARG 88 HD3 -0.01 -0.11 0.02 -0.04 3.22 3.09 3h4vA1 CYS 89 H -0.11 0.66 -0.18 -0.55 8.50 8.33 3h4vA1 CYS 89 HA -0.03 -0.02 0.40 -0.75 4.58 4.17 3h4vA1 CYS 89 HB2 -0.05 0.14 0.06 -0.04 2.97 3.08 3h4vA1 CYS 89 HB3 0.04 -0.02 -0.25 -0.04 2.97 2.70 3h4vA1 ALA 90 H -0.39 0.60 -0.06 -0.55 8.40 8.01 3h4vA1 ALA 90 HA -0.15 0.03 0.56 -0.75 4.34 4.02 3h4vA1 ALA 90 HB3 -0.46 0.02 0.11 -0.04 1.41 1.05 3h4vA1 GLU 91 H -0.13 0.56 -0.16 -0.55 8.60 8.32 3h4vA1 GLU 91 HA -0.04 0.01 0.41 -0.75 4.29 3.92 3h4vA1 GLU 91 HB2 -0.05 0.11 0.10 -0.04 2.09 2.20 3h4vA1 GLU 91 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 3h4vA1 GLU 91 HG2 -0.05 -0.03 -0.00 -0.04 2.34 2.22 3h4vA1 GLU 91 HG3 -0.10 0.21 0.04 -0.04 2.34 2.44 3h4vA1 LEU 92 H -0.02 0.36 -0.32 -0.55 8.37 7.84 3h4vA1 LEU 92 HA 0.05 0.03 0.50 -0.75 4.35 4.16 3h4vA1 LEU 92 HB2 0.01 0.24 0.16 -0.04 1.64 2.01 3h4vA1 LEU 92 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.53 3h4vA1 LEU 92 HG 0.02 0.14 -0.05 -0.04 1.64 1.70 3h4vA1 LEU 92 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.70 3h4vA1 LEU 92 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.78 3h4vA1 VAL 93 H 0.05 0.38 -0.09 -0.55 8.24 8.03 3h4vA1 VAL 93 HA 0.19 0.05 0.46 -0.75 4.13 4.08 3h4vA1 VAL 93 HB 0.07 0.08 0.10 -0.04 2.12 2.33 3h4vA1 VAL 93 HG13 0.22 0.01 -0.22 -0.04 0.97 0.94 3h4vA1 VAL 93 HG23 0.17 0.01 0.04 -0.04 0.95 1.12 3h4vA1 ALA 94 H 0.04 0.67 -0.05 -0.55 8.40 8.52 3h4vA1 ALA 94 HA 0.11 0.03 0.42 -0.75 4.34 4.14 3h4vA1 ALA 94 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3h4vA1 ALA 95 H 0.06 0.58 -0.29 -0.55 8.40 8.21 3h4vA1 ALA 95 HA 0.04 -0.04 0.39 -0.75 4.34 3.98 3h4vA1 ALA 95 HB3 0.04 0.07 0.08 -0.04 1.41 1.55 3h4vA1 CYS 96 H 0.16 0.37 -0.35 -0.55 8.50 8.13 3h4vA1 CYS 96 HA 0.23 -0.01 0.48 -0.75 4.58 4.53 3h4vA1 CYS 96 HB2 0.18 0.20 0.10 -0.04 2.97 3.41 3h4vA1 CYS 96 HB3 0.13 0.24 0.05 -0.04 2.97 3.35 3h4vA1 TYR 97 H 0.32 0.38 -0.17 -0.55 8.29 8.27 3h4vA1 TYR 97 HA 0.11 -0.01 0.35 -0.75 4.56 4.26 3h4vA1 TYR 97 HB2 0.03 0.04 0.11 -0.04 3.06 3.20 3h4vA1 TYR 97 HB3 0.03 -0.00 -0.08 -0.04 2.98 2.89 3h4vA1 TYR 97 HD2 0.04 0.15 -0.18 -0.04 7.15 7.12 3h4vA1 TYR 97 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.71 3h4vA1 THR 98 H 0.14 0.65 -0.02 -0.55 8.28 8.51 3h4vA1 THR 98 HA 0.05 0.02 0.39 -0.75 4.39 4.10 3h4vA1 THR 98 HB 0.04 0.07 0.07 -0.04 4.32 4.46 3h4vA1 THR 98 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 3h4vA1 HIS 99 H 0.05 0.34 -0.30 -0.55 8.41 7.95 3h4vA1 HIS 99 HA -0.21 0.07 0.50 -0.75 4.63 4.23 3h4vA1 HIS 99 HB2 -0.33 -0.05 0.06 -0.04 3.26 2.90 3h4vA1 HIS 99 HB3 -0.64 0.05 0.05 -0.04 3.20 2.62 3h4vA1 HIS 99 HD2 -3.24 0.08 -0.24 -0.04 6.97 3.51 3h4vA1 HIS 99 HE1 -0.21 -0.07 0.02 -0.04 7.75 7.45 3h4vA1 TRP 100 H 0.17 0.43 0.01 -0.55 7.97 8.02 3h4vA1 TRP 100 HA -0.04 0.19 0.94 -0.75 4.62 4.96 3h4vA1 TRP 100 HB2 0.02 0.10 0.09 -0.04 3.23 3.39 3h4vA1 TRP 100 HB3 -0.00 0.04 0.12 -0.04 3.23 3.34 3h4vA1 TRP 100 HD1 0.03 0.01 0.07 -0.04 7.22 7.29 3h4vA1 TRP 100 HE1 0.17 0.27 0.10 -0.04 10.20 10.70 3h4vA1 TRP 100 HE3 0.07 0.08 -0.07 -0.04 7.59 7.63 3h4vA1 TRP 100 HZ2 0.08 -0.06 -0.44 -0.04 7.44 6.98 3h4vA1 TRP 100 HZ3 0.04 -0.11 -0.34 -0.04 7.13 6.68 3h4vA1 TRP 100 HH2 0.02 -0.11 -0.46 -0.04 7.19 6.60 3h4vA1 GLY 101 H 0.10 0.37 -0.01 -0.55 8.43 8.35 3h4vA1 GLY 101 HA2 0.11 0.08 0.42 -0.51 4.01 4.12 3h4vA1 GLY 101 HA3 0.07 0.02 0.42 -0.51 4.01 4.01 3h4vA1 ARG 102 H -0.08 0.24 -0.34 -0.55 8.46 7.73 3h4vA1 ARG 102 HA -0.89 0.06 0.21 -0.75 4.34 2.97 3h4vA1 ARG 102 HB2 -0.12 -0.14 0.06 -0.04 1.90 1.67 3h4vA1 ARG 102 HB3 -0.07 0.28 -0.10 -0.04 1.80 1.87 3h4vA1 ARG 102 HG2 -0.03 0.05 -0.24 -0.04 1.67 1.41 3h4vA1 ARG 102 HG3 -0.08 -0.20 -0.24 -0.04 1.67 1.10 3h4vA1 ARG 102 HD2 -0.03 0.06 -0.17 -0.04 3.22 3.03 3h4vA1 ARG 102 HD3 -0.07 0.21 -0.14 -0.04 3.22 3.17 3h4vA1 CYS 103 H -0.29 0.27 -0.01 -0.55 8.50 7.92 3h4vA1 CYS 103 HA 0.02 0.07 0.44 -0.75 4.58 4.35 3h4vA1 CYS 103 HB2 -0.11 0.05 -0.19 -0.04 2.97 2.68 3h4vA1 CYS 103 HB3 -0.01 -0.00 0.05 -0.04 2.97 2.97 3h4vA1 ASP 104 H 0.16 0.81 0.40 -0.55 8.40 9.21 3h4vA1 ASP 104 HA 0.32 0.16 0.76 -0.75 4.63 5.12 3h4vA1 ASP 104 HB2 0.19 0.03 0.09 -0.04 2.71 2.98 3h4vA1 ASP 104 HB3 0.00 0.07 0.04 -0.04 2.70 2.77 3h4vA1 VAL 105 H 0.27 0.35 0.36 -0.55 8.24 8.67 3h4vA1 VAL 105 HA 0.09 0.42 1.02 -0.75 4.13 4.91 3h4vA1 VAL 105 HB -0.10 -0.08 0.07 -0.04 2.12 1.97 3h4vA1 VAL 105 HG13 -0.18 -0.02 -0.20 -0.04 0.97 0.53 3h4vA1 VAL 105 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 3h4vA1 LEU 106 H -0.19 0.72 0.42 -0.55 8.37 8.77 3h4vA1 LEU 106 HA -0.02 0.20 0.86 -0.75 4.35 4.64 3h4vA1 LEU 106 HB2 -0.22 0.03 0.02 -0.04 1.64 1.43 3h4vA1 LEU 106 HB3 -0.59 0.04 0.15 -0.04 1.64 1.20 3h4vA1 LEU 106 HG -0.13 -0.05 -0.40 -0.04 1.64 1.02 3h4vA1 LEU 106 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 3h4vA1 LEU 106 HD23 -0.15 0.00 -0.19 -0.04 0.89 0.51 3h4vA1 VAL 107 H -0.03 0.70 0.32 -0.55 8.24 8.68 3h4vA1 VAL 107 HA -0.06 0.29 1.08 -0.75 4.13 4.69 3h4vA1 VAL 107 HB -0.02 -0.10 0.19 -0.04 2.12 2.16 3h4vA1 VAL 107 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.71 3h4vA1 VAL 107 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.66 3h4vA1 ASN 108 H -0.05 0.93 0.32 -0.55 8.53 9.19 3h4vA1 ASN 108 HA -0.03 -0.03 0.76 -0.75 4.76 4.71 3h4vA1 ASN 108 HB2 -0.04 0.03 0.29 -0.04 2.88 3.12 3h4vA1 ASN 108 HB3 -0.02 0.09 0.15 -0.04 2.79 2.96 3h4vA1 ASN 108 HD21 -0.06 0.03 -0.06 -0.04 7.03 6.90 3h4vA1 ASN 108 HD22 -0.06 0.04 -0.09 -0.04 7.74 7.59 3h4vA1 ASN 109 H 0.00 0.04 0.21 -0.55 8.53 8.24 3h4vA1 ASN 109 HA 0.01 0.15 0.77 -0.75 4.76 4.94 3h4vA1 ASN 109 HB2 0.01 -0.04 -0.14 -0.04 2.88 2.67 3h4vA1 ASN 109 HB3 0.04 0.26 0.08 -0.04 2.79 3.13 3h4vA1 ASN 109 HD21 0.06 -0.21 -0.00 -0.04 7.03 6.83 3h4vA1 ASN 109 HD22 0.07 0.24 -0.08 -0.04 7.74 7.93 3h4vA1 ALA 110 H 0.04 -0.10 -0.08 -0.55 8.40 7.70 3h4vA1 ALA 110 HA 0.10 -0.02 0.34 -0.75 4.34 4.01 3h4vA1 ALA 110 HB3 0.10 -0.05 -0.06 -0.04 1.41 1.36 3h4vA1 SER 111 H 0.11 0.05 0.07 -0.55 8.46 8.14 3h4vA1 SER 111 HA 0.09 -0.03 0.57 -0.75 4.49 4.36 3h4vA1 SER 111 HB2 0.07 0.23 -0.20 -0.04 3.95 4.02 3h4vA1 SER 111 HB3 0.08 0.05 -0.19 -0.04 3.93 3.83 3h4vA1 SER 112 H 0.10 0.13 0.15 -0.55 8.46 8.29 3h4vA1 SER 112 HA 0.17 0.16 0.88 -0.75 4.49 4.95 3h4vA1 SER 112 HB2 0.15 -0.01 0.03 -0.04 3.95 4.08 3h4vA1 SER 112 HB3 0.20 -0.03 0.03 -0.04 3.93 4.09 3h4vA1 PHE 113 H 0.10 0.16 -0.02 -0.55 8.34 8.03 3h4vA1 PHE 113 HA -0.16 0.05 0.68 -0.75 4.62 4.44 3h4vA1 PHE 113 HB2 -0.10 0.15 -0.26 -0.04 3.15 2.90 3h4vA1 PHE 113 HB3 -0.02 -0.02 -0.05 -0.04 3.06 2.93 3h4vA1 PHE 113 HD2 -0.95 -0.01 -0.01 -0.04 7.28 6.27 3h4vA1 PHE 113 HE2 -0.49 -0.01 -0.05 -0.04 7.38 6.78 3h4vA1 PHE 113 HZ -0.47 0.01 -0.06 -0.04 7.32 6.76 3h4vA1 TYR 114 H -0.51 0.35 0.17 -0.55 8.29 7.74 3h4vA1 TYR 114 HA -0.38 0.13 0.50 -0.75 4.56 4.05 3h4vA1 TYR 114 HB2 -0.17 0.08 0.09 -0.04 3.06 3.02 3h4vA1 TYR 114 HB3 -0.09 0.10 0.09 -0.04 2.98 3.03 3h4vA1 TYR 114 HD2 -0.06 0.13 -0.27 -0.04 7.15 6.92 3h4vA1 TYR 114 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 3h4vA1 PRO 115 HA -0.95 0.00 0.33 -0.51 4.44 3.31 3h4vA1 PRO 115 HB2 -0.22 0.01 0.06 -0.04 2.28 2.09 3h4vA1 PRO 115 HB3 -0.40 0.07 0.07 -0.04 2.02 1.72 3h4vA1 PRO 115 HG2 -0.19 0.05 0.08 -0.04 2.03 1.93 3h4vA1 PRO 115 HG3 -0.53 0.06 0.05 -0.04 2.03 1.57 3h4vA1 PRO 115 HD2 -0.11 0.11 0.19 -0.04 3.68 3.83 3h4vA1 PRO 115 HD3 -0.29 0.14 0.22 -0.04 3.65 3.67 3h4vA1 THR 116 H -0.21 0.15 0.38 -0.55 8.28 8.05 3h4vA1 THR 116 HA -0.04 0.22 0.62 -0.75 4.39 4.44 3h4vA1 THR 116 HB -0.01 0.08 0.14 -0.04 4.32 4.49 3h4vA1 THR 116 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.08 3h4vA1 PRO 117 HA -0.02 -0.11 0.41 -0.51 4.44 4.21 3h4vA1 PRO 117 HB2 -0.02 0.17 -0.01 -0.04 2.28 2.38 3h4vA1 PRO 117 HB3 -0.02 0.01 0.14 -0.04 2.02 2.12 3h4vA1 PRO 117 HG2 -0.04 0.07 0.01 -0.04 2.03 2.03 3h4vA1 PRO 117 HG3 -0.08 0.02 0.06 -0.04 2.03 2.00 3h4vA1 PRO 117 HD2 -0.04 0.11 0.02 -0.04 3.68 3.73 3h4vA1 PRO 117 HD3 -0.09 0.18 -0.33 -0.04 3.65 3.37 3h4vA1 LEU 118 H 0.00 0.07 0.25 -0.55 8.37 8.14 3h4vA1 LEU 118 HA 0.01 0.12 0.54 -0.75 4.35 4.27 3h4vA1 LEU 118 HB2 0.01 -0.06 0.20 -0.04 1.64 1.75 3h4vA1 LEU 118 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 3h4vA1 LEU 118 HG 0.02 -0.04 0.07 -0.04 1.64 1.65 3h4vA1 LEU 118 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 3h4vA1 LEU 118 HD23 0.02 0.02 0.07 -0.04 0.89 0.96 3h4vA1 LEU 119 H 0.00 0.01 -0.04 -0.55 8.37 7.80 3h4vA1 LEU 119 HA 0.00 0.16 0.58 -0.75 4.35 4.34 3h4vA1 LEU 119 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 3h4vA1 LEU 119 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 3h4vA1 LEU 119 HG 0.01 -0.07 -0.19 -0.04 1.64 1.34 3h4vA1 LEU 119 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 3h4vA1 LEU 119 HD23 0.01 0.03 -0.02 -0.04 0.89 0.86 3h4vA1 ARG 120 H 0.00 0.08 0.10 -0.55 8.46 8.09 3h4vA1 ARG 120 HA -0.00 0.19 0.17 -0.75 4.34 3.95 3h4vA1 ARG 120 HB2 0.00 0.04 0.11 -0.04 1.90 2.01 3h4vA1 ARG 120 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 3h4vA1 ARG 120 HG2 -0.00 -0.40 0.17 -0.04 1.67 1.39 3h4vA1 ARG 120 HG3 -0.00 0.09 0.03 -0.04 1.67 1.75 3h4vA1 ARG 120 HD2 0.00 0.01 0.05 -0.04 3.22 3.23 3h4vA1 ARG 120 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 3h4vA1 ASN 121 H -0.00 0.13 0.07 -0.55 8.53 8.18 3h4vA1 ASN 121 HA -0.00 0.06 0.22 -0.75 4.76 4.29 3h4vA1 ASN 121 HB2 0.00 0.05 0.05 -0.04 2.88 2.94 3h4vA1 ASN 121 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 3h4vA1 ASN 121 HD21 0.00 0.03 -0.06 -0.04 7.03 6.97 3h4vA1 ASN 121 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 3h4vA1 GLY 131 HA2 -0.01 0.05 0.19 -0.51 4.01 3.74 3h4vA1 GLY 131 HA3 -0.01 -0.06 0.30 -0.51 4.01 3.73 3h4vA1 ASP 132 H -0.00 0.23 0.12 -0.55 8.40 8.19 3h4vA1 ASP 132 HA -0.00 0.03 -0.12 -0.75 4.63 3.78 3h4vA1 ASP 132 HB2 -0.00 0.01 0.11 -0.04 2.71 2.79 3h4vA1 ASP 132 HB3 -0.00 0.03 0.22 -0.04 2.70 2.91 3h4vA1 ARG 133 H 0.01 0.03 0.43 -0.55 8.46 8.37 3h4vA1 ARG 133 HA 0.01 0.02 0.10 -0.75 4.34 3.72 3h4vA1 ARG 133 HB2 0.01 -0.02 0.03 -0.04 1.90 1.87 3h4vA1 ARG 133 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 3h4vA1 ARG 133 HG2 0.01 -0.08 0.21 -0.04 1.67 1.78 3h4vA1 ARG 133 HG3 0.01 0.40 0.40 -0.04 1.67 2.43 3h4vA1 ARG 133 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 3h4vA1 ARG 133 HD3 0.01 -0.01 0.07 -0.04 3.22 3.25 3h4vA1 GLU 134 H 0.01 0.18 0.30 -0.55 8.60 8.54 3h4vA1 GLU 134 HA 0.02 0.16 0.78 -0.75 4.29 4.48 3h4vA1 GLU 134 HB2 0.01 0.01 0.22 -0.04 2.09 2.29 3h4vA1 GLU 134 HB3 0.01 -0.02 0.16 -0.04 1.99 2.10 3h4vA1 GLU 134 HG2 0.02 0.01 0.10 -0.04 2.34 2.43 3h4vA1 GLU 134 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 3h4vA1 ALA 135 H 0.00 0.30 0.23 -0.55 8.40 8.38 3h4vA1 ALA 135 HA -0.00 0.03 0.41 -0.75 4.34 4.03 3h4vA1 ALA 135 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.27 3h4vA1 MET 136 H 0.02 0.08 -0.58 -0.55 8.47 7.44 3h4vA1 MET 136 HA 0.04 0.06 0.33 -0.75 4.52 4.19 3h4vA1 MET 136 HB2 0.02 0.07 -0.04 -0.04 2.15 2.16 3h4vA1 MET 136 HB3 0.02 0.02 -0.01 -0.04 2.03 2.02 3h4vA1 MET 136 HG2 0.04 -0.06 -0.34 -0.04 2.63 2.23 3h4vA1 MET 136 HG3 0.03 0.02 -0.02 -0.04 2.56 2.54 3h4vA1 MET 136 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.03 3h4vA1 GLU 137 H 0.03 0.51 -0.25 -0.55 8.60 8.35 3h4vA1 GLU 137 HA 0.05 0.02 0.33 -0.75 4.29 3.93 3h4vA1 GLU 137 HB2 0.03 0.33 0.32 -0.04 2.09 2.73 3h4vA1 GLU 137 HB3 0.04 -0.02 0.05 -0.04 1.99 2.01 3h4vA1 GLU 137 HG2 0.03 -0.03 0.03 -0.04 2.34 2.34 3h4vA1 GLU 137 HG3 0.04 -0.06 0.11 -0.04 2.34 2.39 3h4vA1 THR 138 H 0.05 0.71 -0.13 -0.55 8.28 8.36 3h4vA1 THR 138 HA 0.07 0.08 0.52 -0.75 4.39 4.30 3h4vA1 THR 138 HB 0.06 -0.05 0.01 -0.04 4.32 4.30 3h4vA1 THR 138 HG23 0.03 0.05 -0.15 -0.04 1.22 1.12 3h4vA1 ALA 139 H 0.08 0.72 -0.11 -0.55 8.40 8.55 3h4vA1 ALA 139 HA 0.27 -0.02 0.51 -0.75 4.34 4.34 3h4vA1 ALA 139 HB3 0.16 0.05 0.08 -0.04 1.41 1.66 3h4vA1 THR 140 H 0.10 0.47 -0.20 -0.55 8.28 8.10 3h4vA1 THR 140 HA 0.16 -0.01 0.35 -0.75 4.39 4.14 3h4vA1 THR 140 HB 0.11 0.13 0.17 -0.04 4.32 4.69 3h4vA1 THR 140 HG23 0.22 -0.01 -0.05 -0.04 1.22 1.33 3h4vA1 ALA 141 H 0.11 0.44 -0.18 -0.55 8.40 8.22 3h4vA1 ALA 141 HA 0.13 0.06 0.40 -0.75 4.34 4.17 3h4vA1 ALA 141 HB3 0.08 0.04 0.03 -0.04 1.41 1.53 3h4vA1 ASP 142 H 0.12 0.59 -0.23 -0.55 8.40 8.33 3h4vA1 ASP 142 HA 0.10 -0.09 0.54 -0.75 4.63 4.43 3h4vA1 ASP 142 HB2 0.14 0.02 0.10 -0.04 2.71 2.93 3h4vA1 ASP 142 HB3 0.21 0.14 0.19 -0.04 2.70 3.19 3h4vA1 LEU 143 H 0.05 0.74 -0.01 -0.55 8.37 8.61 3h4vA1 LEU 143 HA -0.05 0.01 0.53 -0.75 4.35 4.09 3h4vA1 LEU 143 HB2 -0.17 0.09 0.09 -0.04 1.64 1.62 3h4vA1 LEU 143 HB3 -0.22 -0.02 -0.11 -0.04 1.64 1.25 3h4vA1 LEU 143 HG -0.24 0.01 0.04 -0.04 1.64 1.41 3h4vA1 LEU 143 HD13 -0.26 -0.02 -0.10 -0.04 0.93 0.52 3h4vA1 LEU 143 HD23 -0.60 -0.03 -0.20 -0.04 0.89 0.02 3h4vA1 PHE 144 H 0.10 0.57 0.01 -0.55 8.34 8.47 3h4vA1 PHE 144 HA -0.02 0.07 0.53 -0.75 4.62 4.45 3h4vA1 PHE 144 HB2 0.01 0.37 0.21 -0.04 3.15 3.70 3h4vA1 PHE 144 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.97 3h4vA1 PHE 144 HD2 -0.02 0.02 0.08 -0.04 7.28 7.32 3h4vA1 PHE 144 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 3h4vA1 PHE 144 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.23 3h4vA1 GLY 145 H 0.14 0.32 -0.36 -0.55 8.43 7.99 3h4vA1 GLY 145 HA2 0.11 -0.07 0.46 -0.51 4.01 4.00 3h4vA1 GLY 145 HA3 0.10 0.05 0.53 -0.51 4.01 4.18 3h4vA1 SER 146 H 0.07 0.39 -0.10 -0.55 8.46 8.27 3h4vA1 SER 146 HA 0.04 0.02 0.15 -0.75 4.49 3.95 3h4vA1 SER 146 HB2 0.07 -0.06 -0.12 -0.04 3.95 3.80 3h4vA1 SER 146 HB3 0.07 -0.08 0.00 -0.04 3.93 3.88 3h4vA1 ASN 147 H 0.03 0.25 -0.19 -0.55 8.53 8.08 3h4vA1 ASN 147 HA 0.01 0.21 0.40 -0.75 4.76 4.62 3h4vA1 ASN 147 HB2 -0.06 0.23 0.19 -0.04 2.88 3.21 3h4vA1 ASN 147 HB3 -0.09 -0.05 -0.07 -0.04 2.79 2.54 3h4vA1 ASN 147 HD21 0.18 0.38 0.18 -0.04 7.03 7.73 3h4vA1 ASN 147 HD22 -0.01 0.12 0.22 -0.04 7.74 8.04 3h4vA1 ALA 148 H 0.05 0.14 -0.30 -0.55 8.40 7.74 3h4vA1 ALA 148 HA 0.01 0.17 0.86 -0.75 4.34 4.62 3h4vA1 ALA 148 HB3 0.10 0.04 -0.02 -0.04 1.41 1.48 3h4vA1 ILE 149 H 0.07 0.71 0.33 -0.55 8.25 8.81 3h4vA1 ILE 149 HA -0.12 0.06 0.42 -0.75 4.18 3.78 3h4vA1 ILE 149 HB 0.07 -0.03 0.13 -0.04 1.89 2.03 3h4vA1 ILE 149 HG12 0.05 -0.01 -0.13 -0.04 1.49 1.36 3h4vA1 ILE 149 HG13 -0.06 -0.02 -0.01 -0.04 1.21 1.08 3h4vA1 ILE 149 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 3h4vA1 ILE 149 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.60 3h4vA1 ALA 150 H 0.07 0.88 0.14 -0.55 8.40 8.94 3h4vA1 ALA 150 HA 0.21 -0.06 0.42 -0.75 4.34 4.15 3h4vA1 ALA 150 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 3h4vA1 PRO 151 HA -0.00 -0.02 0.40 -0.51 4.44 4.30 3h4vA1 PRO 151 HB2 0.01 0.11 0.01 -0.04 2.28 2.37 3h4vA1 PRO 151 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 3h4vA1 PRO 151 HG2 0.00 0.24 -0.38 -0.04 2.03 1.85 3h4vA1 PRO 151 HG3 -0.01 -0.00 -0.03 -0.04 2.03 1.95 3h4vA1 PRO 151 HD2 0.03 -0.12 -0.57 -0.04 3.68 2.97 3h4vA1 PRO 151 HD3 0.02 0.23 -0.06 -0.04 3.65 3.80 3h4vA1 TYR 152 H 0.05 0.51 -0.32 -0.55 8.29 7.99 3h4vA1 TYR 152 HA -0.08 0.02 0.28 -0.75 4.56 4.02 3h4vA1 TYR 152 HB2 -0.18 0.02 0.10 -0.04 3.06 2.95 3h4vA1 TYR 152 HB3 -0.40 0.15 0.18 -0.04 2.98 2.88 3h4vA1 TYR 152 HD2 -0.67 0.01 -0.03 -0.04 7.15 6.41 3h4vA1 TYR 152 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.68 3h4vA1 PHE 153 H -0.02 0.50 -0.10 -0.55 8.34 8.16 3h4vA1 PHE 153 HA -0.17 0.01 0.39 -0.75 4.62 4.09 3h4vA1 PHE 153 HB2 0.11 0.11 0.10 -0.04 3.15 3.43 3h4vA1 PHE 153 HB3 0.24 -0.04 0.01 -0.04 3.06 3.22 3h4vA1 PHE 153 HD2 0.06 0.02 -0.11 -0.04 7.28 7.21 3h4vA1 PHE 153 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 3h4vA1 PHE 153 HZ 0.07 -0.00 -0.03 -0.04 7.32 7.32 3h4vA1 LEU 154 H 0.09 0.64 -0.14 -0.55 8.37 8.41 3h4vA1 LEU 154 HA 0.06 0.01 0.39 -0.75 4.35 4.05 3h4vA1 LEU 154 HB2 0.01 0.13 0.13 -0.04 1.64 1.86 3h4vA1 LEU 154 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.54 3h4vA1 LEU 154 HG 0.05 0.02 -0.04 -0.04 1.64 1.63 3h4vA1 LEU 154 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.63 3h4vA1 LEU 154 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 3h4vA1 ILE 155 H -0.04 0.76 -0.06 -0.55 8.25 8.36 3h4vA1 ILE 155 HA -0.04 0.01 0.36 -0.75 4.18 3.75 3h4vA1 ILE 155 HB -0.09 0.12 0.12 -0.04 1.89 2.00 3h4vA1 ILE 155 HG12 -0.12 -0.06 -0.05 -0.04 1.49 1.22 3h4vA1 ILE 155 HG13 -0.05 0.21 -0.03 -0.04 1.21 1.30 3h4vA1 ILE 155 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 3h4vA1 ILE 155 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.63 3h4vA1 LYS 156 H -0.20 0.52 -0.19 -0.55 8.42 8.00 3h4vA1 LYS 156 HA -0.21 0.02 0.39 -0.75 4.32 3.76 3h4vA1 LYS 156 HB2 -0.51 0.05 0.09 -0.04 1.87 1.45 3h4vA1 LYS 156 HB3 -0.04 0.09 0.15 -0.04 1.79 1.95 3h4vA1 LYS 156 HG2 -0.37 -0.01 -0.19 -0.04 1.46 0.85 3h4vA1 LYS 156 HG3 -0.48 -0.01 0.00 -0.04 1.46 0.93 3h4vA1 LYS 156 HD2 -0.26 0.01 -0.03 -0.04 1.69 1.36 3h4vA1 LYS 156 HD3 -0.18 -0.06 -0.04 -0.04 1.68 1.36 3h4vA1 LYS 156 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 3h4vA1 LYS 156 HE3 0.04 0.02 -0.03 -0.04 2.99 2.97 3h4vA1 ALA 157 H 0.00 0.59 -0.07 -0.55 8.40 8.38 3h4vA1 ALA 157 HA -0.04 -0.02 0.48 -0.75 4.34 4.00 3h4vA1 ALA 157 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3h4vA1 PHE 158 H 0.19 0.59 -0.02 -0.55 8.34 8.55 3h4vA1 PHE 158 HA 0.08 -0.01 0.37 -0.75 4.62 4.30 3h4vA1 PHE 158 HB2 0.03 0.01 0.07 -0.04 3.15 3.21 3h4vA1 PHE 158 HB3 -0.01 0.11 0.09 -0.04 3.06 3.21 3h4vA1 PHE 158 HD2 0.03 -0.03 -0.24 -0.04 7.28 7.00 3h4vA1 PHE 158 HE2 0.06 -0.04 -0.40 -0.04 7.38 6.96 3h4vA1 PHE 158 HZ 0.27 0.22 -0.36 -0.04 7.32 7.40 3h4vA1 ALA 159 H 0.15 0.54 -0.19 -0.55 8.40 8.36 3h4vA1 ALA 159 HA 0.07 0.06 0.46 -0.75 4.34 4.18 3h4vA1 ALA 159 HB3 0.07 0.01 0.07 -0.04 1.41 1.51 3h4vA1 HIS 160 H 0.09 0.62 0.01 -0.55 8.41 8.59 3h4vA1 HIS 160 HA -0.03 -0.02 0.51 -0.75 4.63 4.34 3h4vA1 HIS 160 HB2 -0.00 0.23 0.22 -0.04 3.26 3.67 3h4vA1 HIS 160 HB3 -0.03 -0.08 -0.02 -0.04 3.20 3.03 3h4vA1 HIS 160 HD2 0.01 -0.04 0.00 -0.04 6.97 6.90 3h4vA1 HIS 160 HE1 0.06 -0.08 -0.05 -0.04 7.75 7.64 3h4vA1 ARG 161 H -0.04 0.43 -0.27 -0.55 8.46 8.03 3h4vA1 ARG 161 HA -0.19 0.02 0.39 -0.75 4.34 3.80 3h4vA1 ARG 161 HB2 -0.25 0.13 0.04 -0.04 1.90 1.78 3h4vA1 ARG 161 HB3 -0.84 -0.01 -0.08 -0.04 1.80 0.82 3h4vA1 ARG 161 HG2 -0.16 0.20 -0.06 -0.04 1.67 1.62 3h4vA1 ARG 161 HG3 -0.49 -0.05 -0.15 -0.04 1.67 0.93 3h4vA1 ARG 161 HD2 -0.25 0.00 -0.11 -0.04 3.22 2.82 3h4vA1 ARG 161 HD3 -0.22 -0.08 -0.09 -0.04 3.22 2.79 3h4vA1 VAL 162 H -0.19 0.41 -0.05 -0.55 8.24 7.87 3h4vA1 VAL 162 HA -0.11 0.06 0.67 -0.75 4.13 4.00 3h4vA1 VAL 162 HB -0.23 0.06 0.22 -0.04 2.12 2.13 3h4vA1 VAL 162 HG13 -0.40 -0.00 -0.06 -0.04 0.97 0.46 3h4vA1 VAL 162 HG23 -0.71 0.05 0.09 -0.04 0.95 0.35 3h4vA1 ALA 163 H -0.05 0.78 0.05 -0.55 8.40 8.64 3h4vA1 ALA 163 HA -0.03 0.01 0.37 -0.75 4.34 3.95 3h4vA1 ALA 163 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.41 3h4vA1 GLY 164 H -0.05 0.37 -0.45 -0.55 8.43 7.75 3h4vA1 GLY 164 HA2 -0.03 -0.07 0.37 -0.51 4.01 3.77 3h4vA1 GLY 164 HA3 -0.06 -0.04 0.26 -0.51 4.01 3.67 3h4vA1 THR 165 H -0.01 0.46 -0.46 -0.55 8.28 7.72 3h4vA1 THR 165 HA 0.06 0.02 0.67 -0.75 4.39 4.39 3h4vA1 THR 165 HB 0.08 0.07 0.12 -0.04 4.32 4.56 3h4vA1 THR 165 HG23 0.16 0.00 -0.22 -0.04 1.22 1.13 3h4vA1 PRO 166 HA 0.02 0.05 0.44 -0.51 4.44 4.44 3h4vA1 PRO 166 HB2 0.01 -0.10 0.09 -0.04 2.28 2.23 3h4vA1 PRO 166 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 3h4vA1 PRO 166 HG2 0.23 0.01 0.11 -0.04 2.03 2.33 3h4vA1 PRO 166 HG3 0.07 0.05 0.11 -0.04 2.03 2.23 3h4vA1 PRO 166 HD2 0.18 0.08 0.22 -0.04 3.68 4.12 3h4vA1 PRO 166 HD3 0.08 0.33 0.32 -0.04 3.65 4.34 3h4vA1 ALA 167 H -0.00 0.11 0.20 -0.55 8.40 8.17 3h4vA1 ALA 167 HA 0.03 0.20 0.23 -0.75 4.34 4.05 3h4vA1 ALA 167 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 3h4vA1 LYS 168 H -0.10 -0.07 -0.61 -0.55 8.42 7.08 3h4vA1 LYS 168 HA -0.09 0.10 0.51 -0.75 4.32 4.09 3h4vA1 LYS 168 HB2 -0.20 -0.00 0.09 -0.04 1.87 1.72 3h4vA1 LYS 168 HB3 -0.15 -0.08 0.04 -0.04 1.79 1.56 3h4vA1 LYS 168 HG2 -0.35 -0.07 -0.05 -0.04 1.46 0.95 3h4vA1 LYS 168 HG3 -1.33 0.13 -0.30 -0.04 1.46 -0.08 3h4vA1 LYS 168 HD2 -0.42 0.02 -0.06 -0.04 1.69 1.19 3h4vA1 LYS 168 HD3 -0.21 -0.00 -0.02 -0.04 1.68 1.41 3h4vA1 LYS 168 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.86 3h4vA1 LYS 168 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 3h4vA1 HIS 169 H -0.04 0.85 -0.08 -0.55 8.41 8.60 3h4vA1 HIS 169 HA 0.03 0.19 0.91 -0.75 4.63 5.00 3h4vA1 HIS 169 HB2 0.05 0.02 0.10 -0.04 3.26 3.39 3h4vA1 HIS 169 HB3 0.04 0.02 0.18 -0.04 3.20 3.40 3h4vA1 HIS 169 HD2 0.02 0.08 -0.03 -0.04 6.97 6.99 3h4vA1 HIS 169 HE1 0.02 -0.06 -0.02 -0.04 7.75 7.65 3h4vA1 ARG 170 H 0.06 0.24 -0.35 -0.55 8.46 7.86 3h4vA1 ARG 170 HA 0.20 0.05 0.54 -0.75 4.34 4.38 3h4vA1 ARG 170 HB2 0.10 0.17 0.10 -0.04 1.90 2.23 3h4vA1 ARG 170 HB3 0.24 0.13 -0.02 -0.04 1.80 2.11 3h4vA1 ARG 170 HG2 0.19 -0.05 -0.01 -0.04 1.67 1.76 3h4vA1 ARG 170 HG3 0.11 0.02 -0.35 -0.04 1.67 1.41 3h4vA1 ARG 170 HD2 0.09 -0.07 0.02 -0.04 3.22 3.22 3h4vA1 ARG 170 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.23 3h4vA1 GLY 171 H 0.05 0.06 0.16 -0.55 8.43 8.15 3h4vA1 GLY 171 HA2 -0.14 0.10 0.34 -0.51 4.01 3.80 3h4vA1 GLY 171 HA3 -0.46 -0.05 0.32 -0.51 4.01 3.31 3h4vA1 THR 172 H -0.19 0.06 0.17 -0.55 8.28 7.78 3h4vA1 THR 172 HA -0.03 0.25 0.80 -0.75 4.39 4.66 3h4vA1 THR 172 HB -0.03 -0.02 0.16 -0.04 4.32 4.40 3h4vA1 THR 172 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 3h4vA1 ASN 173 H -0.25 -0.02 -0.06 -0.55 8.53 7.65 3h4vA1 ASN 173 HA -0.00 0.24 0.75 -0.75 4.76 5.00 3h4vA1 ASN 173 HB2 -0.04 -0.04 -0.16 -0.04 2.88 2.60 3h4vA1 ASN 173 HB3 -0.03 -0.06 0.13 -0.04 2.79 2.80 3h4vA1 ASN 173 HD21 0.00 0.14 -0.17 -0.04 7.03 6.96 3h4vA1 ASN 173 HD22 0.02 -0.15 0.04 -0.04 7.74 7.61 3h4vA1 TYR 174 H 0.11 0.22 -0.02 -0.55 8.29 8.05 3h4vA1 TYR 174 HA 0.20 0.29 0.75 -0.75 4.56 5.05 3h4vA1 TYR 174 HB2 0.12 0.19 0.16 -0.04 3.06 3.49 3h4vA1 TYR 174 HB3 0.29 -0.06 0.03 -0.04 2.98 3.19 3h4vA1 TYR 174 HD2 0.14 0.14 0.06 -0.04 7.15 7.45 3h4vA1 TYR 174 HE2 -0.03 0.11 0.03 -0.04 6.85 6.92 3h4vA1 SER 175 H 0.26 0.60 0.49 -0.55 8.46 9.27 3h4vA1 SER 175 HA 0.04 0.20 0.96 -0.75 4.49 4.94 3h4vA1 SER 175 HB2 0.04 0.15 -0.23 -0.04 3.95 3.88 3h4vA1 SER 175 HB3 0.00 -0.14 0.07 -0.04 3.93 3.82 3h4vA1 ILE 176 H -0.07 0.68 0.29 -0.55 8.25 8.60 3h4vA1 ILE 176 HA -0.22 0.22 1.13 -0.75 4.18 4.56 3h4vA1 ILE 176 HB -0.15 0.02 0.15 -0.04 1.89 1.86 3h4vA1 ILE 176 HG12 -0.83 -0.06 -0.01 -0.04 1.49 0.56 3h4vA1 ILE 176 HG13 -0.42 0.04 -0.42 -0.04 1.21 0.37 3h4vA1 ILE 176 HG23 -0.17 -0.04 -0.15 -0.04 0.93 0.53 3h4vA1 ILE 176 HD13 -0.34 -0.01 -0.12 -0.04 0.88 0.37 3h4vA1 ILE 177 H -0.11 0.76 0.42 -0.55 8.25 8.78 3h4vA1 ILE 177 HA -0.05 0.34 1.02 -0.75 4.18 4.73 3h4vA1 ILE 177 HB -0.05 -0.09 0.07 -0.04 1.89 1.78 3h4vA1 ILE 177 HG12 -0.06 -0.01 -0.50 -0.04 1.49 0.88 3h4vA1 ILE 177 HG13 -0.05 0.00 -0.18 -0.04 1.21 0.95 3h4vA1 ILE 177 HG23 -0.02 -0.04 -0.28 -0.04 0.93 0.55 3h4vA1 ILE 177 HD13 -0.03 0.02 -0.20 -0.04 0.88 0.63 3h4vA1 ASN 178 H -0.03 0.65 0.38 -0.55 8.53 8.97 3h4vA1 ASN 178 HA -0.03 0.11 0.96 -0.75 4.76 5.05 3h4vA1 ASN 178 HB2 -0.03 -0.03 0.07 -0.04 2.88 2.85 3h4vA1 ASN 178 HB3 -0.03 0.06 -0.06 -0.04 2.79 2.72 3h4vA1 ASN 178 HD21 -0.03 -0.00 -0.22 -0.04 7.03 6.74 3h4vA1 ASN 178 HD22 -0.03 -0.02 -0.13 -0.04 7.74 7.52 3h4vA1 MET 179 H -0.01 0.67 0.24 -0.55 8.47 8.81 3h4vA1 MET 179 HA -0.01 0.10 0.88 -0.75 4.52 4.73 3h4vA1 MET 179 HB2 0.00 0.10 0.34 -0.04 2.15 2.55 3h4vA1 MET 179 HB3 0.00 -0.02 0.16 -0.04 2.03 2.13 3h4vA1 MET 179 HG2 -0.01 0.05 -0.19 -0.04 2.63 2.45 3h4vA1 MET 179 HG3 0.01 -0.09 -0.02 -0.04 2.56 2.41 3h4vA1 MET 179 HE3 0.00 0.01 -0.04 -0.04 2.10 2.04 3h4vA1 VAL 180 H -0.01 0.34 0.23 -0.55 8.24 8.24 3h4vA1 VAL 180 HA -0.04 0.20 0.77 -0.75 4.13 4.30 3h4vA1 VAL 180 HB -0.04 -0.12 0.12 -0.04 2.12 2.04 3h4vA1 VAL 180 HG13 -0.03 0.04 -0.20 -0.04 0.97 0.74 3h4vA1 VAL 180 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.62 3h4vA1 ASP 181 H -0.03 0.22 0.03 -0.55 8.40 8.08 3h4vA1 ASP 181 HA 0.01 0.29 0.93 -0.75 4.63 5.10 3h4vA1 ASP 181 HB2 0.04 0.11 -0.22 -0.04 2.71 2.60 3h4vA1 ASP 181 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.65 3h4vA1 ALA 182 H 0.00 0.52 -0.12 -0.55 8.40 8.25 3h4vA1 ALA 182 HA -0.01 0.05 0.50 -0.75 4.34 4.13 3h4vA1 ALA 182 HB3 0.00 0.05 -0.14 -0.04 1.41 1.28 3h4vA1 MET 183 H 0.00 0.11 -0.48 -0.55 8.47 7.55 3h4vA1 MET 183 HA -0.07 0.22 0.49 -0.75 4.52 4.41 3h4vA1 MET 183 HB2 0.00 0.01 -0.03 -0.04 2.15 2.09 3h4vA1 MET 183 HB3 -0.07 0.13 0.09 -0.04 2.03 2.15 3h4vA1 MET 183 HG2 0.03 -0.05 -0.06 -0.04 2.63 2.51 3h4vA1 MET 183 HG3 0.04 0.05 -0.10 -0.04 2.56 2.51 3h4vA1 MET 183 HE3 -0.62 0.08 -0.14 -0.04 2.10 1.38 3h4vA1 THR 184 H -0.02 0.30 -0.29 -0.55 8.28 7.73 3h4vA1 THR 184 HA 0.02 0.14 0.21 -0.75 4.39 4.01 3h4vA1 THR 184 HB -0.02 0.03 0.06 -0.04 4.32 4.35 3h4vA1 THR 184 HG23 0.04 -0.03 -0.09 -0.04 1.22 1.10 3h4vA1 ASN 185 H -0.03 0.11 -0.17 -0.55 8.53 7.89 3h4vA1 ASN 185 HA -0.02 0.13 0.73 -0.75 4.76 4.85 3h4vA1 ASN 185 HB2 -0.03 0.04 0.00 -0.04 2.88 2.85 3h4vA1 ASN 185 HB3 -0.03 0.03 0.09 -0.04 2.79 2.84 3h4vA1 ASN 185 HD21 -0.02 -0.00 -0.00 -0.04 7.03 6.96 3h4vA1 ASN 185 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 3h4vA1 GLN 186 H -0.04 0.17 -0.83 -0.55 8.47 7.22 3h4vA1 GLN 186 HA -0.04 0.13 0.66 -0.75 4.36 4.35 3h4vA1 GLN 186 HB2 -0.11 -0.02 0.10 -0.04 2.15 2.08 3h4vA1 GLN 186 HB3 -0.10 -0.01 0.06 -0.04 2.02 1.92 3h4vA1 GLN 186 HG2 -0.08 0.01 -0.01 -0.04 2.40 2.28 3h4vA1 GLN 186 HG3 -0.07 -0.07 -0.37 -0.04 2.39 1.84 3h4vA1 GLN 186 HE21 -0.18 -0.00 0.03 -0.04 6.97 6.78 3h4vA1 GLN 186 HE22 -0.12 -0.01 0.04 -0.04 7.69 7.55 3h4vA1 PRO 187 HA 0.03 -0.02 0.12 -0.51 4.44 4.06 3h4vA1 PRO 187 HB2 0.03 -0.07 -0.11 -0.04 2.28 2.09 3h4vA1 PRO 187 HB3 0.04 -0.02 0.03 -0.04 2.02 2.02 3h4vA1 PRO 187 HG2 0.01 -0.04 -0.02 -0.04 2.03 1.94 3h4vA1 PRO 187 HG3 0.01 0.27 -0.03 -0.04 2.03 2.24 3h4vA1 PRO 187 HD2 -0.00 0.03 0.01 -0.04 3.68 3.67 3h4vA1 PRO 187 HD3 -0.01 0.34 -0.30 -0.04 3.65 3.64 3h4vA1 LEU 188 H 0.05 0.07 0.09 -0.55 8.37 8.04 3h4vA1 LEU 188 HA -0.01 0.12 0.67 -0.75 4.35 4.37 3h4vA1 LEU 188 HB2 -0.06 0.07 0.08 -0.04 1.64 1.69 3h4vA1 LEU 188 HB3 -0.16 -0.11 0.07 -0.04 1.64 1.40 3h4vA1 LEU 188 HG -0.25 0.05 -0.09 -0.04 1.64 1.30 3h4vA1 LEU 188 HD13 -0.08 0.01 0.01 -0.04 0.93 0.84 3h4vA1 LEU 188 HD23 -0.60 -0.01 -0.06 -0.04 0.89 0.18 3h4vA1 LEU 189 H 0.03 0.19 0.13 -0.55 8.37 8.18 3h4vA1 LEU 189 HA 0.06 -0.01 0.35 -0.75 4.35 4.00 3h4vA1 LEU 189 HB2 0.04 0.08 0.15 -0.04 1.64 1.87 3h4vA1 LEU 189 HB3 0.06 0.01 0.12 -0.04 1.64 1.79 3h4vA1 LEU 189 HG 0.04 -0.04 -0.04 -0.04 1.64 1.56 3h4vA1 LEU 189 HD13 0.03 0.00 0.02 -0.04 0.93 0.93 3h4vA1 LEU 189 HD23 0.03 0.01 0.00 -0.04 0.89 0.90 3h4vA1 GLY 190 H 0.08 0.12 0.18 -0.55 8.43 8.26 3h4vA1 GLY 190 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 3h4vA1 GLY 190 HA3 0.02 0.20 0.52 -0.51 4.01 4.25 3h4vA1 TYR 191 H 0.23 0.50 -0.18 -0.55 8.29 8.29 3h4vA1 TYR 191 HA -0.06 0.02 0.87 -0.75 4.56 4.63 3h4vA1 TYR 191 HB2 0.03 0.16 0.03 -0.04 3.06 3.24 3h4vA1 TYR 191 HB3 0.01 -0.09 0.12 -0.04 2.98 2.98 3h4vA1 TYR 191 HD2 -0.41 0.05 -0.35 -0.04 7.15 6.39 3h4vA1 TYR 191 HE2 -0.86 0.06 -0.20 -0.04 6.85 5.81 3h4vA1 THR 192 H 0.02 0.32 -0.18 -0.55 8.28 7.90 3h4vA1 THR 192 HA 0.06 0.11 0.15 -0.75 4.39 3.95 3h4vA1 THR 192 HB 0.02 0.13 0.12 -0.04 4.32 4.55 3h4vA1 THR 192 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 3h4vA1 ILE 193 H -0.03 0.15 0.00 -0.55 8.25 7.82 3h4vA1 ILE 193 HA -0.17 0.11 0.47 -0.75 4.18 3.83 3h4vA1 ILE 193 HB -0.13 0.01 0.03 -0.04 1.89 1.76 3h4vA1 ILE 193 HG12 -0.01 -0.01 0.07 -0.04 1.49 1.50 3h4vA1 ILE 193 HG13 0.01 0.05 -0.01 -0.04 1.21 1.23 3h4vA1 ILE 193 HG23 -0.46 0.01 -0.08 -0.04 0.93 0.36 3h4vA1 ILE 193 HD13 0.16 0.01 0.01 -0.04 0.88 1.02 3h4vA1 TYR 194 H 0.03 0.08 -0.25 -0.55 8.29 7.60 3h4vA1 TYR 194 HA -0.18 0.07 0.42 -0.75 4.56 4.13 3h4vA1 TYR 194 HB2 -0.06 -0.02 0.11 -0.04 3.06 3.04 3h4vA1 TYR 194 HB3 0.06 0.05 0.10 -0.04 2.98 3.14 3h4vA1 TYR 194 HD2 0.11 0.11 0.01 -0.04 7.15 7.33 3h4vA1 TYR 194 HE2 0.07 0.03 -0.08 -0.04 6.85 6.83 3h4vA1 THR 195 H 0.11 0.51 -0.17 -0.55 8.28 8.18 3h4vA1 THR 195 HA -0.21 -0.00 0.36 -0.75 4.39 3.79 3h4vA1 THR 195 HB 0.04 0.09 0.13 -0.04 4.32 4.54 3h4vA1 THR 195 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 3h4vA1 MET 196 H -0.09 0.54 -0.08 -0.55 8.47 8.29 3h4vA1 MET 196 HA 0.00 0.03 0.44 -0.75 4.52 4.23 3h4vA1 MET 196 HB2 -0.08 0.03 0.22 -0.04 2.15 2.28 3h4vA1 MET 196 HB3 0.25 -0.03 0.02 -0.04 2.03 2.22 3h4vA1 MET 196 HG2 0.06 -0.01 0.03 -0.04 2.63 2.66 3h4vA1 MET 196 HG3 0.03 0.16 0.07 -0.04 2.56 2.77 3h4vA1 MET 196 HE3 0.21 0.00 -0.01 -0.04 2.10 2.25 3h4vA1 ALA 197 H -0.43 0.65 -0.09 -0.55 8.40 7.99 3h4vA1 ALA 197 HA 0.06 -0.05 0.41 -0.75 4.34 4.01 3h4vA1 ALA 197 HB3 -0.43 -0.01 0.06 -0.04 1.41 0.99 3h4vA1 LYS 198 H -0.37 0.59 -0.06 -0.55 8.42 8.03 3h4vA1 LYS 198 HA -0.15 0.11 0.54 -0.75 4.32 4.06 3h4vA1 LYS 198 HB2 -0.30 0.06 0.10 -0.04 1.87 1.69 3h4vA1 LYS 198 HB3 -0.17 -0.11 0.01 -0.04 1.79 1.48 3h4vA1 LYS 198 HG2 -0.92 0.12 0.04 -0.04 1.46 0.66 3h4vA1 LYS 198 HG3 -0.49 -0.08 -0.06 -0.04 1.46 0.79 3h4vA1 LYS 198 HD2 -0.13 -0.08 0.08 -0.04 1.69 1.52 3h4vA1 LYS 198 HD3 -0.19 0.03 0.01 -0.04 1.68 1.49 3h4vA1 LYS 198 HE2 -0.03 -0.07 -0.04 -0.04 2.99 2.82 3h4vA1 LYS 198 HE3 0.01 -0.04 -0.16 -0.04 2.99 2.76 3h4vA1 GLY 199 H -0.10 0.61 -0.07 -0.55 8.43 8.33 3h4vA1 GLY 199 HA2 -0.04 -0.02 0.59 -0.51 4.01 4.03 3h4vA1 GLY 199 HA3 -0.03 0.07 0.34 -0.51 4.01 3.87 3h4vA1 ALA 200 H 0.00 0.65 -0.05 -0.55 8.40 8.46 3h4vA1 ALA 200 HA -0.01 -0.02 0.54 -0.75 4.34 4.10 3h4vA1 ALA 200 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 3h4vA1 LEU 201 H -0.03 0.58 -0.02 -0.55 8.37 8.35 3h4vA1 LEU 201 HA -0.02 0.00 0.63 -0.75 4.35 4.21 3h4vA1 LEU 201 HB2 -0.04 0.30 0.22 -0.04 1.64 2.08 3h4vA1 LEU 201 HB3 -0.05 0.03 0.19 -0.04 1.64 1.76 3h4vA1 LEU 201 HG -0.03 -0.12 -0.18 -0.04 1.64 1.27 3h4vA1 LEU 201 HD13 -0.02 -0.02 0.09 -0.04 0.93 0.95 3h4vA1 LEU 201 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 3h4vA1 GLU 202 H -0.04 0.54 -0.16 -0.55 8.60 8.39 3h4vA1 GLU 202 HA -0.03 0.01 0.44 -0.75 4.29 3.96 3h4vA1 GLU 202 HB2 -0.03 0.16 0.19 -0.04 2.09 2.37 3h4vA1 GLU 202 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 3h4vA1 GLU 202 HG2 -0.03 -0.09 0.01 -0.04 2.34 2.19 3h4vA1 GLU 202 HG3 -0.04 0.35 0.11 -0.04 2.34 2.71 3h4vA1 GLY 203 H -0.03 0.45 -0.15 -0.55 8.43 8.16 3h4vA1 GLY 203 HA2 -0.02 -0.01 0.43 -0.51 4.01 3.90 3h4vA1 GLY 203 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 3h4vA1 LEU 204 H -0.02 0.54 -0.17 -0.55 8.37 8.17 3h4vA1 LEU 204 HA 0.00 -0.03 0.45 -0.75 4.35 4.02 3h4vA1 LEU 204 HB2 -0.00 0.02 0.11 -0.04 1.64 1.73 3h4vA1 LEU 204 HB3 -0.01 0.20 0.13 -0.04 1.64 1.92 3h4vA1 LEU 204 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 3h4vA1 LEU 204 HD13 0.13 -0.02 -0.00 -0.04 0.93 0.99 3h4vA1 LEU 204 HD23 0.03 0.01 -0.18 -0.04 0.89 0.72 3h4vA1 THR 205 H -0.02 0.51 -0.28 -0.55 8.28 7.95 3h4vA1 THR 205 HA -0.02 -0.01 0.25 -0.75 4.39 3.85 3h4vA1 THR 205 HB -0.02 0.19 0.11 -0.04 4.32 4.56 3h4vA1 THR 205 HG23 -0.02 -0.03 -0.35 -0.04 1.22 0.78 3h4vA1 ARG 206 H -0.02 0.45 -0.13 -0.55 8.46 8.20 3h4vA1 ARG 206 HA -0.02 0.06 0.45 -0.75 4.34 4.08 3h4vA1 ARG 206 HB2 -0.02 0.03 0.21 -0.04 1.90 2.09 3h4vA1 ARG 206 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 3h4vA1 ARG 206 HG2 -0.01 0.15 0.12 -0.04 1.67 1.88 3h4vA1 ARG 206 HG3 -0.02 0.04 0.07 -0.04 1.67 1.72 3h4vA1 ARG 206 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 3h4vA1 ARG 206 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.18 3h4vA1 SER 207 H -0.01 0.65 0.04 -0.55 8.46 8.59 3h4vA1 SER 207 HA -0.00 -0.01 0.43 -0.75 4.49 4.15 3h4vA1 SER 207 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.98 3h4vA1 SER 207 HB3 0.00 0.05 0.12 -0.04 3.93 4.06 3h4vA1 ALA 208 H 0.01 0.80 -0.08 -0.55 8.40 8.57 3h4vA1 ALA 208 HA 0.02 -0.04 0.40 -0.75 4.34 3.97 3h4vA1 ALA 208 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 3h4vA1 ALA 209 H -0.01 0.55 -0.16 -0.55 8.40 8.23 3h4vA1 ALA 209 HA -0.01 0.07 0.46 -0.75 4.34 4.10 3h4vA1 ALA 209 HB3 -0.02 0.04 0.23 -0.04 1.41 1.62 3h4vA1 LEU 210 H -0.01 0.39 -0.26 -0.55 8.37 7.95 3h4vA1 LEU 210 HA -0.01 0.04 0.40 -0.75 4.35 4.02 3h4vA1 LEU 210 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 3h4vA1 LEU 210 HB3 -0.00 0.08 0.19 -0.04 1.64 1.86 3h4vA1 LEU 210 HG -0.00 0.00 -0.13 -0.04 1.64 1.47 3h4vA1 LEU 210 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.91 3h4vA1 LEU 210 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.82 3h4vA1 GLU 211 H 0.01 0.47 0.04 -0.55 8.60 8.57 3h4vA1 GLU 211 HA 0.01 0.03 0.42 -0.75 4.29 4.00 3h4vA1 GLU 211 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 3h4vA1 GLU 211 HB3 0.02 0.03 0.06 -0.04 1.99 2.07 3h4vA1 GLU 211 HG2 0.03 0.02 -0.08 -0.04 2.34 2.27 3h4vA1 GLU 211 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 3h4vA1 LEU 212 H 0.01 0.60 -0.14 -0.55 8.37 8.30 3h4vA1 LEU 212 HA 0.02 0.07 0.76 -0.75 4.35 4.45 3h4vA1 LEU 212 HB2 0.02 0.25 0.01 -0.04 1.64 1.87 3h4vA1 LEU 212 HB3 0.03 -0.11 0.09 -0.04 1.64 1.62 3h4vA1 LEU 212 HG 0.02 0.04 0.03 -0.04 1.64 1.69 3h4vA1 LEU 212 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 3h4vA1 LEU 212 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.71 3h4vA1 ALA 213 H 0.00 0.30 -0.29 -0.55 8.40 7.87 3h4vA1 ALA 213 HA 0.01 0.07 0.48 -0.75 4.34 4.14 3h4vA1 ALA 213 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 3h4vA1 PRO 214 HA 0.02 0.05 0.39 -0.51 4.44 4.39 3h4vA1 PRO 214 HB2 0.01 0.03 -0.03 -0.04 2.28 2.26 3h4vA1 PRO 214 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 3h4vA1 PRO 214 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 3h4vA1 PRO 214 HG3 0.01 -0.02 0.04 -0.04 2.03 2.02 3h4vA1 PRO 214 HD2 0.01 0.25 -0.22 -0.04 3.68 3.68 3h4vA1 PRO 214 HD3 0.01 0.21 -0.06 -0.04 3.65 3.77 3h4vA1 LEU 215 H 0.02 0.32 -0.44 -0.55 8.37 7.73 3h4vA1 LEU 215 HA 0.02 0.12 0.67 -0.75 4.35 4.41 3h4vA1 LEU 215 HB2 0.00 0.08 0.07 -0.04 1.64 1.76 3h4vA1 LEU 215 HB3 -0.04 -0.00 0.09 -0.04 1.64 1.65 3h4vA1 LEU 215 HG 0.00 -0.05 -0.05 -0.04 1.64 1.51 3h4vA1 LEU 215 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 3h4vA1 LEU 215 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 3h4vA1 GLN 216 H 0.04 0.51 -0.37 -0.55 8.47 8.09 3h4vA1 GLN 216 HA 0.05 0.06 0.28 -0.75 4.36 4.00 3h4vA1 GLN 216 HB2 0.13 0.15 -0.04 -0.04 2.15 2.35 3h4vA1 GLN 216 HB3 0.09 -0.04 0.17 -0.04 2.02 2.20 3h4vA1 GLN 216 HG2 0.05 0.02 -0.01 -0.04 2.40 2.42 3h4vA1 GLN 216 HG3 0.06 0.01 -0.33 -0.04 2.39 2.09 3h4vA1 GLN 216 HE21 0.04 -0.07 0.00 -0.04 6.97 6.90 3h4vA1 GLN 216 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 3h4vA1 ILE 217 H 0.05 0.24 -0.40 -0.55 8.25 7.60 3h4vA1 ILE 217 HA 0.17 0.23 0.83 -0.75 4.18 4.65 3h4vA1 ILE 217 HB 0.06 -0.08 0.00 -0.04 1.89 1.84 3h4vA1 ILE 217 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 3h4vA1 ILE 217 HG13 -0.01 0.10 -0.24 -0.04 1.21 1.01 3h4vA1 ILE 217 HG23 0.13 -0.02 -0.29 -0.04 0.93 0.71 3h4vA1 ILE 217 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.78 3h4vA1 ARG 218 H 0.08 0.59 0.15 -0.55 8.46 8.73 3h4vA1 ARG 218 HA -0.00 0.02 0.68 -0.75 4.34 4.28 3h4vA1 ARG 218 HB2 0.01 0.02 0.21 -0.04 1.90 2.10 3h4vA1 ARG 218 HB3 -0.02 0.03 0.16 -0.04 1.80 1.94 3h4vA1 ARG 218 HG2 -0.01 -0.09 -0.09 -0.04 1.67 1.44 3h4vA1 ARG 218 HG3 0.04 0.12 0.01 -0.04 1.67 1.80 3h4vA1 ARG 218 HD2 -0.02 0.31 -0.01 -0.04 3.22 3.46 3h4vA1 ARG 218 HD3 0.00 0.22 -0.01 -0.04 3.22 3.39 3h4vA1 VAL 219 H -0.02 0.09 0.23 -0.55 8.24 7.99 3h4vA1 VAL 219 HA -0.05 0.29 1.01 -0.75 4.13 4.63 3h4vA1 VAL 219 HB -0.03 -0.04 0.16 -0.04 2.12 2.18 3h4vA1 VAL 219 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 3h4vA1 VAL 219 HG23 -0.03 0.04 -0.46 -0.04 0.95 0.45 3h4vA1 ASN 220 H -0.04 0.65 0.36 -0.55 8.53 8.95 3h4vA1 ASN 220 HA -0.02 0.12 0.98 -0.75 4.76 5.09 3h4vA1 ASN 220 HB2 -0.02 0.05 -0.04 -0.04 2.88 2.82 3h4vA1 ASN 220 HB3 -0.01 0.08 0.03 -0.04 2.79 2.85 3h4vA1 ASN 220 HD21 -0.03 0.43 -0.30 -0.04 7.03 7.09 3h4vA1 ASN 220 HD22 -0.03 0.07 -0.19 -0.04 7.74 7.56 3h4vA1 GLY 221 H -0.01 0.75 0.43 -0.55 8.43 9.05 3h4vA1 GLY 221 HA2 -0.02 0.26 1.09 -0.51 4.01 4.84 3h4vA1 GLY 221 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.77 3h4vA1 VAL 222 H -0.01 0.57 0.30 -0.55 8.24 8.55 3h4vA1 VAL 222 HA 0.01 0.19 0.83 -0.75 4.13 4.41 3h4vA1 VAL 222 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 3h4vA1 VAL 222 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 3h4vA1 VAL 222 HG23 0.02 0.00 -0.25 -0.04 0.95 0.68 3h4vA1 GLY 223 H 0.00 0.77 0.14 -0.55 8.43 8.80 3h4vA1 GLY 223 HA2 -0.00 0.36 0.61 -0.51 4.01 4.47 3h4vA1 GLY 223 HA3 -0.00 -0.07 0.06 -0.51 4.01 3.49 3h4vA1 PRO 224 HA 0.01 0.25 0.69 -0.51 4.44 4.88 3h4vA1 PRO 224 HB2 -0.02 0.07 -0.07 -0.04 2.28 2.22 3h4vA1 PRO 224 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 3h4vA1 PRO 224 HG2 -0.01 0.05 0.02 -0.04 2.03 2.06 3h4vA1 PRO 224 HG3 0.00 -0.00 -0.02 -0.04 2.03 1.97 3h4vA1 PRO 224 HD2 -0.00 0.38 0.25 -0.04 3.68 4.27 3h4vA1 PRO 224 HD3 0.00 0.26 -0.15 -0.04 3.65 3.71 3h4vA1 GLY 225 H 0.02 0.42 0.21 -0.55 8.43 8.53 3h4vA1 GLY 225 HA2 0.06 0.09 0.75 -0.51 4.01 4.40 3h4vA1 GLY 225 HA3 0.09 -0.02 0.44 -0.51 4.01 4.02 3h4vA1 LEU 226 H -0.00 0.20 0.17 -0.55 8.37 8.19 3h4vA1 LEU 226 HA -0.05 0.19 0.78 -0.75 4.35 4.52 3h4vA1 LEU 226 HB2 -0.15 0.01 0.14 -0.04 1.64 1.59 3h4vA1 LEU 226 HB3 -0.12 -0.01 0.00 -0.04 1.64 1.47 3h4vA1 LEU 226 HG -0.13 -0.06 -0.16 -0.04 1.64 1.25 3h4vA1 LEU 226 HD13 -0.37 0.02 -0.13 -0.04 0.93 0.40 3h4vA1 LEU 226 HD23 -0.00 0.07 -0.11 -0.04 0.89 0.81 3h4vA1 SER 227 H -0.04 0.35 0.02 -0.55 8.46 8.25 3h4vA1 SER 227 HA -0.00 0.12 0.86 -0.75 4.49 4.72 3h4vA1 SER 227 HB2 -0.02 0.04 -0.04 -0.04 3.95 3.89 3h4vA1 SER 227 HB3 0.01 -0.00 -0.19 -0.04 3.93 3.70 3h4vA1 VAL 228 H 0.04 0.75 0.11 -0.55 8.24 8.59 3h4vA1 VAL 228 HA 0.11 0.05 0.31 -0.75 4.13 3.85 3h4vA1 VAL 228 HB 0.07 0.03 0.09 -0.04 2.12 2.28 3h4vA1 VAL 228 HG13 0.04 -0.00 0.03 -0.04 0.97 1.00 3h4vA1 VAL 228 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.84 3h4vA1 LEU 229 H 0.14 0.04 -0.19 -0.55 8.37 7.81 3h4vA1 LEU 229 HA 0.11 0.06 0.22 -0.75 4.35 4.00 3h4vA1 LEU 229 HB2 0.00 -0.09 -0.04 -0.04 1.64 1.47 3h4vA1 LEU 229 HB3 0.39 0.02 -0.05 -0.04 1.64 1.95 3h4vA1 LEU 229 HG 0.23 0.13 -0.07 -0.04 1.64 1.88 3h4vA1 LEU 229 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 3h4vA1 LEU 229 HD23 -0.23 0.00 -0.06 -0.04 0.89 0.56 3h4vA1 VAL 230 H 0.16 0.10 0.19 -0.55 8.24 8.14 3h4vA1 VAL 230 HA 0.10 0.07 0.52 -0.75 4.13 4.07 3h4vA1 VAL 230 HB 0.13 0.01 0.15 -0.04 2.12 2.37 3h4vA1 VAL 230 HG13 0.04 -0.03 0.05 -0.04 0.97 0.99 3h4vA1 VAL 230 HG23 0.09 0.02 0.11 -0.04 0.95 1.13 3h4vA1 ASP 231 H -0.10 0.13 0.13 -0.55 8.40 8.01 3h4vA1 ASP 231 HA -0.52 0.18 0.55 -0.75 4.63 4.09 3h4vA1 ASP 231 HB2 -1.11 0.01 0.18 -0.04 2.71 1.75 3h4vA1 ASP 231 HB3 -0.91 0.06 0.08 -0.04 2.70 1.89 3h4vA1 ASP 232 H 0.02 0.14 -0.57 -0.55 8.40 7.44 3h4vA1 ASP 232 HA -0.05 0.11 0.48 -0.75 4.63 4.42 3h4vA1 ASP 232 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 3h4vA1 ASP 232 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 3h4vA1 MET 233 H -0.04 0.59 0.06 -0.55 8.47 8.54 3h4vA1 MET 233 HA 0.03 0.07 0.51 -0.75 4.52 4.37 3h4vA1 MET 233 HB2 0.08 -0.01 0.01 -0.04 2.15 2.19 3h4vA1 MET 233 HB3 0.10 0.13 -0.36 -0.04 2.03 1.87 3h4vA1 MET 233 HG2 0.13 -0.12 -0.49 -0.04 2.63 2.11 3h4vA1 MET 233 HG3 0.14 0.13 -0.44 -0.04 2.56 2.34 3h4vA1 MET 233 HE3 0.26 -0.01 -0.15 -0.04 2.10 2.15 3h4vA1 PRO 234 HA 0.01 0.14 0.52 -0.51 4.44 4.59 3h4vA1 PRO 234 HB2 0.02 -0.21 0.07 -0.04 2.28 2.12 3h4vA1 PRO 234 HB3 0.01 0.07 0.12 -0.04 2.02 2.19 3h4vA1 PRO 234 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 3h4vA1 PRO 234 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3h4vA1 PRO 234 HD2 0.04 0.12 0.18 -0.04 3.68 3.98 3h4vA1 PRO 234 HD3 0.02 0.17 0.15 -0.04 3.65 3.95 3h4vA1 PRO 235 HA 0.10 0.11 0.54 -0.51 4.44 4.68 3h4vA1 PRO 235 HB2 0.04 -0.03 0.15 -0.04 2.28 2.40 3h4vA1 PRO 235 HB3 0.06 0.07 0.12 -0.04 2.02 2.22 3h4vA1 PRO 235 HG2 -0.01 0.05 0.14 -0.04 2.03 2.17 3h4vA1 PRO 235 HG3 -0.04 0.10 0.17 -0.04 2.03 2.22 3h4vA1 PRO 235 HD2 0.00 0.06 0.27 -0.04 3.68 3.97 3h4vA1 PRO 235 HD3 -0.02 0.23 0.28 -0.04 3.65 4.10 3h4vA1 ALA 236 H 0.04 0.14 -0.19 -0.55 8.40 7.84 3h4vA1 ALA 236 HA 0.04 0.09 0.17 -0.75 4.34 3.89 3h4vA1 ALA 236 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 3h4vA1 VAL 237 H 0.01 0.15 -0.31 -0.55 8.24 7.54 3h4vA1 VAL 237 HA -0.15 0.09 0.52 -0.75 4.13 3.84 3h4vA1 VAL 237 HB -0.01 0.16 0.05 -0.04 2.12 2.28 3h4vA1 VAL 237 HG13 -0.15 0.01 -0.09 -0.04 0.97 0.70 3h4vA1 VAL 237 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 3h4vA1 TRP 238 H 0.17 0.46 -0.22 -0.55 7.97 7.83 3h4vA1 TRP 238 HA -0.07 0.04 0.38 -0.75 4.62 4.21 3h4vA1 TRP 238 HB2 -0.01 0.02 -0.03 -0.04 3.23 3.16 3h4vA1 TRP 238 HB3 -0.03 0.10 0.17 -0.04 3.23 3.44 3h4vA1 TRP 238 HD1 0.05 0.12 -0.08 -0.04 7.22 7.27 3h4vA1 TRP 238 HE1 0.02 0.16 -0.39 -0.04 10.20 9.95 3h4vA1 TRP 238 HE3 -0.01 0.04 -0.07 -0.04 7.59 7.50 3h4vA1 TRP 238 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 3h4vA1 TRP 238 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 3h4vA1 TRP 238 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 3h4vA1 GLU 239 H 0.16 0.64 0.02 -0.55 8.60 8.87 3h4vA1 GLU 239 HA -0.20 0.03 0.32 -0.75 4.29 3.69 3h4vA1 GLU 239 HB2 0.11 0.02 0.03 -0.04 2.09 2.21 3h4vA1 GLU 239 HB3 0.00 0.07 -0.07 -0.04 1.99 1.95 3h4vA1 GLU 239 HG2 0.12 -0.03 0.02 -0.04 2.34 2.40 3h4vA1 GLU 239 HG3 0.06 -0.03 -0.02 -0.04 2.34 2.31 3h4vA1 GLY 240 H -0.08 0.32 -0.45 -0.55 8.43 7.67 3h4vA1 GLY 240 HA2 -0.06 0.03 0.35 -0.51 4.01 3.82 3h4vA1 GLY 240 HA3 -0.10 0.05 0.27 -0.51 4.01 3.72 3h4vA1 HIS 241 H -0.24 0.40 -0.27 -0.55 8.41 7.76 3h4vA1 HIS 241 HA -0.09 0.08 0.53 -0.75 4.63 4.39 3h4vA1 HIS 241 HB2 -0.16 0.06 0.14 -0.04 3.26 3.26 3h4vA1 HIS 241 HB3 -0.12 -0.08 -0.03 -0.04 3.20 2.93 3h4vA1 HIS 241 HD2 -0.00 0.01 -0.09 -0.04 6.97 6.84 3h4vA1 HIS 241 HE1 0.07 -0.05 -0.06 -0.04 7.75 7.66 3h4vA1 ARG 242 H -0.34 0.52 -0.03 -0.55 8.46 8.05 3h4vA1 ARG 242 HA -0.31 -0.06 0.28 -0.75 4.34 3.50 3h4vA1 ARG 242 HB2 -0.35 0.28 -0.13 -0.04 1.90 1.65 3h4vA1 ARG 242 HB3 -0.37 -0.32 0.07 -0.04 1.80 1.13 3h4vA1 ARG 242 HG2 -1.00 -0.17 0.03 -0.04 1.67 0.49 3h4vA1 ARG 242 HG3 -0.87 0.45 0.15 -0.04 1.67 1.35 3h4vA1 ARG 242 HD2 -2.37 -0.06 -0.13 -0.04 3.22 0.62 3h4vA1 ARG 242 HD3 -0.62 0.11 0.02 -0.04 3.22 2.68 3h4vA1 SER 243 H -0.16 0.37 -0.51 -0.55 8.46 7.60 3h4vA1 SER 243 HA -0.11 0.14 0.26 -0.75 4.49 4.03 3h4vA1 SER 243 HB2 -0.05 -0.09 0.10 -0.04 3.95 3.86 3h4vA1 SER 243 HB3 -0.08 0.10 0.10 -0.04 3.93 4.00 3h4vA1 LYS 244 H -0.17 0.24 -0.97 -0.55 8.42 6.96 3h4vA1 LYS 244 HA -0.04 0.09 0.47 -0.75 4.32 4.08 3h4vA1 LYS 244 HB2 -0.22 0.14 0.05 -0.04 1.87 1.80 3h4vA1 LYS 244 HB3 0.06 -0.08 0.03 -0.04 1.79 1.76 3h4vA1 LYS 244 HG2 -0.03 0.19 -0.02 -0.04 1.46 1.57 3h4vA1 LYS 244 HG3 0.04 -0.09 0.03 -0.04 1.46 1.41 3h4vA1 LYS 244 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.64 3h4vA1 LYS 244 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 3h4vA1 LYS 244 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 3h4vA1 LYS 244 HE3 -0.01 0.03 -0.12 -0.04 2.99 2.85 3h4vA1 VAL 245 H -0.26 0.33 -0.22 -0.55 8.24 7.54 3h4vA1 VAL 245 HA -0.15 0.03 0.51 -0.75 4.13 3.76 3h4vA1 VAL 245 HB -0.15 -0.01 0.05 -0.04 2.12 1.97 3h4vA1 VAL 245 HG13 -0.08 -0.01 0.02 -0.04 0.97 0.85 3h4vA1 VAL 245 HG23 -0.41 -0.02 -0.04 -0.04 0.95 0.44 3h4vA1 PRO 246 HA -0.04 0.09 0.23 -0.51 4.44 4.22 3h4vA1 PRO 246 HB2 -0.04 -0.04 0.07 -0.04 2.28 2.23 3h4vA1 PRO 246 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 3h4vA1 PRO 246 HG2 0.02 0.04 -0.06 -0.04 2.03 1.99 3h4vA1 PRO 246 HG3 0.05 0.11 0.05 -0.04 2.03 2.20 3h4vA1 PRO 246 HD2 0.01 0.28 0.04 -0.04 3.68 3.96 3h4vA1 PRO 246 HD3 0.13 0.08 0.13 -0.04 3.65 3.96 3h4vA1 LEU 247 H -0.12 0.50 0.03 -0.55 8.37 8.24 3h4vA1 LEU 247 HA -0.29 0.08 0.66 -0.75 4.35 4.04 3h4vA1 LEU 247 HB2 -0.25 0.00 0.03 -0.04 1.64 1.38 3h4vA1 LEU 247 HB3 -0.31 -0.12 0.24 -0.04 1.64 1.42 3h4vA1 LEU 247 HG -1.92 0.03 -0.17 -0.04 1.64 -0.47 3h4vA1 LEU 247 HD13 -0.42 0.01 0.01 -0.04 0.93 0.48 3h4vA1 LEU 247 HD23 -0.26 -0.03 -0.01 -0.04 0.89 0.55 3h4vA1 TYR 248 H -0.14 0.21 0.18 -0.55 8.29 7.99 3h4vA1 TYR 248 HA -0.03 -0.01 0.32 -0.75 4.56 4.09 3h4vA1 TYR 248 HB2 -0.05 0.14 0.07 -0.04 3.06 3.18 3h4vA1 TYR 248 HB3 -0.03 -0.03 0.06 -0.04 2.98 2.94 3h4vA1 TYR 248 HD2 -0.02 0.05 -0.06 -0.04 7.15 7.08 3h4vA1 TYR 248 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 3h4vA1 GLN 249 H -0.04 0.21 -0.91 -0.55 8.47 7.18 3h4vA1 GLN 249 HA -0.08 0.31 0.19 -0.75 4.36 4.02 3h4vA1 GLN 249 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.11 3h4vA1 GLN 249 HB3 -0.06 -0.05 0.17 -0.04 2.02 2.05 3h4vA1 GLN 249 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.26 3h4vA1 GLN 249 HG3 -0.04 0.24 -0.04 -0.04 2.39 2.51 3h4vA1 GLN 249 HE21 -0.01 -0.17 0.03 -0.04 6.97 6.78 3h4vA1 GLN 249 HE22 -0.03 0.30 0.07 -0.04 7.69 7.99 3h4vA1 ARG 250 H -0.03 0.27 -0.16 -0.55 8.46 7.99 3h4vA1 ARG 250 HA -0.19 0.02 0.39 -0.75 4.34 3.80 3h4vA1 ARG 250 HB2 -0.09 -0.09 0.08 -0.04 1.90 1.76 3h4vA1 ARG 250 HB3 -0.07 0.12 -0.05 -0.04 1.80 1.76 3h4vA1 ARG 250 HG2 0.07 0.12 -0.25 -0.04 1.67 1.57 3h4vA1 ARG 250 HG3 0.07 -0.03 -0.23 -0.04 1.67 1.43 3h4vA1 ARG 250 HD2 -0.01 0.07 -0.06 -0.04 3.22 3.18 3h4vA1 ARG 250 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3h4vA1 ASP 251 H -0.21 0.05 0.10 -0.55 8.40 7.79 3h4vA1 ASP 251 HA -0.10 0.16 0.67 -0.75 4.63 4.60 3h4vA1 ASP 251 HB2 -0.04 -0.08 -0.35 -0.04 2.71 2.20 3h4vA1 ASP 251 HB3 -0.15 0.00 -0.06 -0.04 2.70 2.46 3h4vA1 SER 252 H -0.01 0.61 0.42 -0.55 8.46 8.93 3h4vA1 SER 252 HA 0.03 0.13 0.60 -0.75 4.49 4.49 3h4vA1 SER 252 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 3h4vA1 SER 252 HB3 0.02 0.06 0.14 -0.04 3.93 4.10 3h4vA1 SER 253 H 0.02 0.14 0.17 -0.55 8.46 8.24 3h4vA1 SER 253 HA 0.03 0.17 0.79 -0.75 4.49 4.72 3h4vA1 SER 253 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 3h4vA1 SER 253 HB3 0.01 0.17 0.13 -0.04 3.93 4.20 3h4vA1 ALA 254 H 0.02 0.21 0.11 -0.55 8.40 8.20 3h4vA1 ALA 254 HA 0.02 0.11 0.39 -0.75 4.34 4.10 3h4vA1 ALA 254 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 3h4vA1 ALA 255 H 0.02 0.12 -0.10 -0.55 8.40 7.89 3h4vA1 ALA 255 HA 0.02 0.12 0.45 -0.75 4.34 4.18 3h4vA1 ALA 255 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 3h4vA1 GLU 256 H 0.02 0.03 -0.36 -0.55 8.60 7.74 3h4vA1 GLU 256 HA 0.02 0.12 0.40 -0.75 4.29 4.08 3h4vA1 GLU 256 HB2 0.02 -0.01 0.12 -0.04 2.09 2.19 3h4vA1 GLU 256 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 3h4vA1 GLU 256 HG2 0.03 0.08 0.04 -0.04 2.34 2.45 3h4vA1 GLU 256 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 3h4vA1 VAL 257 H 0.02 0.21 -0.49 -0.55 8.24 7.44 3h4vA1 VAL 257 HA 0.02 0.14 0.79 -0.75 4.13 4.33 3h4vA1 VAL 257 HB 0.02 0.09 0.12 -0.04 2.12 2.30 3h4vA1 VAL 257 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 3h4vA1 VAL 257 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 3h4vA1 SER 258 H 0.02 0.60 0.17 -0.55 8.46 8.71 3h4vA1 SER 258 HA 0.02 0.01 0.25 -0.75 4.49 4.02 3h4vA1 SER 258 HB2 0.02 0.06 -0.16 -0.04 3.95 3.83 3h4vA1 SER 258 HB3 0.02 -0.01 -0.15 -0.04 3.93 3.75 3h4vA1 ASP 259 H 0.03 0.53 -0.34 -0.55 8.40 8.07 3h4vA1 ASP 259 HA 0.05 0.09 0.38 -0.75 4.63 4.39 3h4vA1 ASP 259 HB2 0.03 0.05 -0.02 -0.04 2.71 2.72 3h4vA1 ASP 259 HB3 0.03 0.00 -0.06 -0.04 2.70 2.63 3h4vA1 VAL 260 H 0.04 0.29 -0.29 -0.55 8.24 7.73 3h4vA1 VAL 260 HA 0.11 0.07 0.52 -0.75 4.13 4.08 3h4vA1 VAL 260 HB 0.04 0.08 0.05 -0.04 2.12 2.24 3h4vA1 VAL 260 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 3h4vA1 VAL 260 HG23 0.03 -0.00 0.04 -0.04 0.95 0.97 3h4vA1 VAL 261 H 0.04 0.27 -0.17 -0.55 8.24 7.82 3h4vA1 VAL 261 HA 0.02 0.03 0.27 -0.75 4.13 3.70 3h4vA1 VAL 261 HB 0.01 0.12 0.08 -0.04 2.12 2.29 3h4vA1 VAL 261 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 3h4vA1 VAL 261 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3h4vA1 ILE 262 H 0.04 0.50 -0.24 -0.55 8.25 8.00 3h4vA1 ILE 262 HA -0.01 0.04 0.25 -0.75 4.18 3.71 3h4vA1 ILE 262 HB 0.06 0.02 0.08 -0.04 1.89 2.00 3h4vA1 ILE 262 HG12 0.04 -0.00 -0.32 -0.04 1.49 1.17 3h4vA1 ILE 262 HG13 0.01 0.04 -0.24 -0.04 1.21 0.97 3h4vA1 ILE 262 HG23 0.08 0.01 -0.18 -0.04 0.93 0.79 3h4vA1 ILE 262 HD13 -0.00 0.03 -0.09 -0.04 0.88 0.78 3h4vA1 PHE 263 H 0.19 0.38 -0.29 -0.55 8.34 8.08 3h4vA1 PHE 263 HA 0.02 -0.00 0.44 -0.75 4.62 4.33 3h4vA1 PHE 263 HB2 0.01 0.00 0.12 -0.04 3.15 3.24 3h4vA1 PHE 263 HB3 0.01 0.07 0.18 -0.04 3.06 3.28 3h4vA1 PHE 263 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 3h4vA1 PHE 263 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.24 3h4vA1 PHE 263 HZ 0.02 0.04 -0.14 -0.04 7.32 7.20 3h4vA1 LEU 264 H 0.09 0.54 -0.10 -0.55 8.37 8.36 3h4vA1 LEU 264 HA -0.27 -0.01 0.36 -0.75 4.35 3.68 3h4vA1 LEU 264 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 3h4vA1 LEU 264 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.49 3h4vA1 LEU 264 HG 0.13 0.13 -0.02 -0.04 1.64 1.84 3h4vA1 LEU 264 HD13 0.03 -0.05 -0.17 -0.04 0.93 0.71 3h4vA1 LEU 264 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.84 3h4vA1 CYS 265 H -0.06 0.26 -0.54 -0.55 8.50 7.61 3h4vA1 CYS 265 HA -0.05 0.08 0.44 -0.75 4.58 4.30 3h4vA1 CYS 265 HB2 -0.07 0.05 0.00 -0.04 2.97 2.92 3h4vA1 CYS 265 HB3 -0.06 -0.03 -0.01 -0.04 2.97 2.83 3h4vA1 SER 266 H -0.15 0.46 -0.24 -0.55 8.46 7.98 3h4vA1 SER 266 HA 0.01 0.06 0.37 -0.75 4.49 4.18 3h4vA1 SER 266 HB2 0.00 -0.10 0.15 -0.04 3.95 3.97 3h4vA1 SER 266 HB3 -0.00 0.13 0.16 -0.04 3.93 4.17 3h4vA1 SER 267 H -0.02 0.15 0.19 -0.55 8.46 8.22 3h4vA1 SER 267 HA -0.03 0.20 0.43 -0.75 4.49 4.34 3h4vA1 SER 267 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 3h4vA1 SER 267 HB3 -0.02 0.08 0.14 -0.04 3.93 4.09 3h4vA1 LYS 268 H -0.05 0.04 -0.34 -0.55 8.42 7.51 3h4vA1 LYS 268 HA 0.01 0.07 0.54 -0.75 4.32 4.19 3h4vA1 LYS 268 HB2 -0.01 0.05 -0.01 -0.04 1.87 1.85 3h4vA1 LYS 268 HB3 0.17 -0.01 0.00 -0.04 1.79 1.91 3h4vA1 LYS 268 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 3h4vA1 LYS 268 HG3 0.06 -0.00 0.02 -0.04 1.46 1.50 3h4vA1 LYS 268 HD2 0.18 -0.00 -0.00 -0.04 1.69 1.83 3h4vA1 LYS 268 HD3 0.14 -0.01 0.01 -0.04 1.68 1.78 3h4vA1 LYS 268 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 3h4vA1 LYS 268 HE3 0.06 0.02 0.00 -0.04 2.99 3.03 3h4vA1 ALA 269 H -0.23 0.68 -0.40 -0.55 8.40 7.90 3h4vA1 ALA 269 HA -0.13 0.04 0.70 -0.75 4.34 4.19 3h4vA1 ALA 269 HB3 -0.58 0.07 0.02 -0.04 1.41 0.87 3h4vA1 LYS 270 H -0.02 0.29 -0.45 -0.55 8.42 7.69 3h4vA1 LYS 270 HA 0.00 0.18 0.20 -0.75 4.32 3.94 3h4vA1 LYS 270 HB2 0.03 0.04 0.17 -0.04 1.87 2.07 3h4vA1 LYS 270 HB3 0.01 0.11 0.18 -0.04 1.79 2.05 3h4vA1 LYS 270 HG2 0.10 -0.08 -0.20 -0.04 1.46 1.24 3h4vA1 LYS 270 HG3 0.08 -0.03 -0.06 -0.04 1.46 1.40 3h4vA1 LYS 270 HD2 0.02 0.08 0.12 -0.04 1.69 1.87 3h4vA1 LYS 270 HD3 0.03 -0.02 0.06 -0.04 1.68 1.71 3h4vA1 LYS 270 HE2 0.02 -0.06 0.02 -0.04 2.99 2.92 3h4vA1 LYS 270 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.90 3h4vA1 TYR 271 H 0.14 0.05 -0.41 -0.55 8.29 7.52 3h4vA1 TYR 271 HA 0.01 0.23 0.83 -0.75 4.56 4.87 3h4vA1 TYR 271 HB2 0.01 -0.02 -0.01 -0.04 3.06 3.00 3h4vA1 TYR 271 HB3 0.01 -0.03 -0.02 -0.04 2.98 2.90 3h4vA1 TYR 271 HD2 0.01 0.02 -0.00 -0.04 7.15 7.14 3h4vA1 TYR 271 HE2 0.01 -0.02 0.02 -0.04 6.85 6.82 3h4vA1 ILE 272 H 0.02 0.58 -0.09 -0.55 8.25 8.20 3h4vA1 ILE 272 HA -0.02 0.05 0.73 -0.75 4.18 4.19 3h4vA1 ILE 272 HB -0.01 0.20 0.14 -0.04 1.89 2.18 3h4vA1 ILE 272 HG12 0.09 -0.03 -0.10 -0.04 1.49 1.41 3h4vA1 ILE 272 HG13 0.06 -0.04 -0.04 -0.04 1.21 1.16 3h4vA1 ILE 272 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.75 3h4vA1 ILE 272 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.92 3h4vA1 THR 273 H -0.07 0.33 0.22 -0.55 8.28 8.21 3h4vA1 THR 273 HA -0.03 0.02 0.38 -0.75 4.39 4.00 3h4vA1 THR 273 HB -0.06 0.21 -0.18 -0.04 4.32 4.25 3h4vA1 THR 273 HG23 -0.09 0.02 -0.13 -0.04 1.22 0.98 3h4vA1 GLY 274 H -0.03 0.68 0.30 -0.55 8.43 8.84 3h4vA1 GLY 274 HA2 -0.02 0.13 0.37 -0.51 4.01 3.98 3h4vA1 GLY 274 HA3 -0.03 0.06 0.42 -0.51 4.01 3.95 3h4vA1 THR 275 H -0.01 0.07 -0.29 -0.55 8.28 7.50 3h4vA1 THR 275 HA -0.01 0.22 1.03 -0.75 4.39 4.88 3h4vA1 THR 275 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 3h4vA1 THR 275 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.03 3h4vA1 CYS 276 H 0.00 0.21 0.20 -0.55 8.50 8.36 3h4vA1 CYS 276 HA 0.00 0.27 0.97 -0.75 4.58 5.07 3h4vA1 CYS 276 HB2 -0.00 0.00 0.02 -0.04 2.97 2.94 3h4vA1 CYS 276 HB3 -0.00 -0.06 -0.17 -0.04 2.97 2.69 3h4vA1 VAL 277 H 0.01 0.49 0.18 -0.55 8.24 8.38 3h4vA1 VAL 277 HA 0.02 0.17 0.94 -0.75 4.13 4.50 3h4vA1 VAL 277 HB 0.04 -0.03 0.10 -0.04 2.12 2.18 3h4vA1 VAL 277 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 3h4vA1 VAL 277 HG23 0.06 0.03 -0.18 -0.04 0.95 0.81 3h4vA1 LYS 278 H 0.01 0.20 0.11 -0.55 8.42 8.18 3h4vA1 LYS 278 HA 0.00 0.16 0.67 -0.75 4.32 4.41 3h4vA1 LYS 278 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 3h4vA1 LYS 278 HB3 0.00 -0.12 -0.02 -0.04 1.79 1.61 3h4vA1 LYS 278 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.40 3h4vA1 LYS 278 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 3h4vA1 LYS 278 HD2 -0.01 -0.14 -0.02 -0.04 1.69 1.48 3h4vA1 LYS 278 HD3 -0.01 0.02 0.04 -0.04 1.68 1.70 3h4vA1 LYS 278 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3h4vA1 LYS 278 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3h4vA1 VAL 279 H 0.01 0.74 0.12 -0.55 8.24 8.56 3h4vA1 VAL 279 HA 0.01 0.14 0.79 -0.75 4.13 4.32 3h4vA1 VAL 279 HB 0.01 -0.09 0.14 -0.04 2.12 2.14 3h4vA1 VAL 279 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 3h4vA1 VAL 279 HG23 0.02 0.05 -0.17 -0.04 0.95 0.81 3h4vA1 ASP 280 H 0.01 0.10 0.05 -0.55 8.40 8.01 3h4vA1 ASP 280 HA 0.03 0.17 1.15 -0.75 4.63 5.22 3h4vA1 ASP 280 HB2 0.09 0.02 0.15 -0.04 2.71 2.93 3h4vA1 ASP 280 HB3 0.03 0.11 -0.32 -0.04 2.70 2.48 3h4vA1 GLY 281 H -0.01 0.09 0.15 -0.55 8.43 8.11 3h4vA1 GLY 281 HA2 -0.09 0.10 0.36 -0.51 4.01 3.88 3h4vA1 GLY 281 HA3 -0.06 0.24 0.40 -0.51 4.01 4.08 3h4vA1 GLY 282 H -0.01 -0.03 -0.22 -0.55 8.43 7.62 3h4vA1 GLY 282 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 3h4vA1 GLY 282 HA3 -0.02 0.19 0.57 -0.51 4.01 4.24 3h4vA1 TYR 283 H 0.11 0.44 -0.35 -0.55 8.29 7.94 3h4vA1 TYR 283 HA -0.04 0.18 0.36 -0.75 4.56 4.31 3h4vA1 TYR 283 HB2 -0.05 0.12 0.17 -0.04 3.06 3.26 3h4vA1 TYR 283 HB3 -0.04 -0.14 0.10 -0.04 2.98 2.86 3h4vA1 TYR 283 HD2 -0.04 -0.01 -0.04 -0.04 7.15 7.01 3h4vA1 TYR 283 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.68 3h4vA1 SER 284 H -0.01 -0.04 -0.25 -0.55 8.46 7.61 3h4vA1 SER 284 HA -0.21 0.16 0.47 -0.75 4.49 4.15 3h4vA1 SER 284 HB2 -0.07 0.06 0.08 -0.04 3.95 3.98 3h4vA1 SER 284 HB3 -0.07 0.02 0.00 -0.04 3.93 3.84 3h4vA1 LEU 285 H -0.03 0.34 -0.40 -0.55 8.37 7.73 3h4vA1 LEU 285 HA -0.04 0.07 0.56 -0.75 4.35 4.19 3h4vA1 LEU 285 HB2 -0.01 0.17 0.07 -0.04 1.64 1.83 3h4vA1 LEU 285 HB3 -0.02 -0.04 0.14 -0.04 1.64 1.68 3h4vA1 LEU 285 HG -0.02 -0.16 0.03 -0.04 1.64 1.45 3h4vA1 LEU 285 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.92 3h4vA1 LEU 285 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 3h4vA1 THR 286 H -0.09 0.31 -0.37 -0.55 8.28 7.59 3h4vA1 THR 286 HA -0.01 0.09 0.61 -0.75 4.39 4.32 3h4vA1 THR 286 HB 0.03 -0.00 0.13 -0.04 4.32 4.44 3h4vA1 THR 286 HG23 0.10 0.03 0.04 -0.04 1.22 1.36 3h4vA1 ARG 287 H -0.01 0.24 0.23 -0.55 8.46 8.37 3h4vA1 ARG 287 HA -0.04 0.14 0.64 -0.75 4.34 4.33 3h4vA1 ARG 287 HB2 -0.02 -0.08 0.07 -0.04 1.90 1.83 3h4vA1 ARG 287 HB3 -0.02 0.11 -0.06 -0.04 1.80 1.79 3h4vA1 ARG 287 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 3h4vA1 ARG 287 HG3 -0.01 -0.03 -0.11 -0.04 1.67 1.48 3h4vA1 ARG 287 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3h4vA1 ARG 287 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 3h4vA1 ALA 288 H -0.01 0.15 0.03 -0.55 8.40 8.02 3h4vA1 ALA 288 HA 0.01 0.16 0.29 -0.75 4.34 4.04 3h4vA1 ALA 288 HB3 0.00 0.02 0.07 -0.04 1.41 1.45