============================================================================= 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 10 0.840 51.047 21.660 69.720 -99.200 -91.000 PHE 14 1.000 37.018 30.518 65.118 -99.200 -91.000 TRP 18 1.040 26.835 34.767 65.879 -99.200 -91.000 TRP6 18 1.020 27.741 36.494 64.539 -99.200 -91.000 PHE 23 1.000 25.799 32.864 70.694 -99.200 -91.000 TYR 27 0.840 22.695 34.178 63.181 -99.200 -91.000 PHE 30 1.000 20.146 42.728 52.965 -99.200 -91.000 TRP 36 1.040 32.928 33.001 63.072 -99.200 -91.000 TRP6 36 1.020 33.171 33.846 65.268 -99.200 -91.000 HIS 44 0.900 52.741 34.966 72.283 -99.200 -91.000 TYR 48 0.840 53.243 39.821 70.171 -99.200 -91.000 TRP 51 1.040 43.844 38.602 72.483 -99.200 -91.000 TRP6 51 1.020 42.093 38.319 74.048 -99.200 -91.000 TYR 56 0.840 43.967 51.751 77.494 -99.200 -91.000 PHE 64 1.000 42.098 40.470 62.488 -99.200 -91.000 TRP 71 1.040 50.364 46.114 55.583 -99.200 -91.000 TRP6 71 1.020 51.401 44.271 54.516 -99.200 -91.000 HIS 88 0.900 59.546 29.370 65.815 -99.200 -91.000 PHE 91 1.000 48.727 30.731 64.906 -99.200 -91.000 HIS 113 0.900 60.376 32.421 70.422 -99.200 -91.000 PHE 118 1.000 42.647 31.759 68.355 -99.200 -91.000 TRP 128 1.040 31.222 43.972 69.981 -99.200 -91.000 TRP6 128 1.020 28.910 43.734 69.546 -99.200 -91.000 PHE 129 1.000 39.051 40.777 70.676 -99.200 -91.000 TRP 143 1.040 56.936 20.321 72.505 -99.200 -91.000 TRP6 143 1.020 56.709 22.650 72.837 -99.200 -91.000 TYR 152 0.840 32.247 31.558 76.894 -99.200 -91.000 TYR 154 0.840 37.402 38.131 75.971 -99.200 -91.000 PHE 162 1.000 24.938 51.591 72.937 -99.200 -91.000 PHE 164 1.000 25.602 40.356 66.728 -99.200 -91.000 PHE 169 1.000 29.297 57.664 69.248 -99.200 -91.000 HIS 187 0.900 21.342 50.033 74.051 -99.200 -91.000 PHE 192 1.000 27.442 38.518 71.233 -99.200 -91.000 TYR 193 0.840 20.603 43.044 78.961 -99.200 -91.000 TYR 194 0.840 21.026 36.345 74.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d34A1 ILE 8 HA -0.05 -0.07 0.21 -0.75 4.18 3.52 3d34A1 CYS 9 H -0.07 0.13 0.11 -0.55 8.50 8.12 3d34A1 CYS 9 HA -0.16 0.15 0.82 -0.75 4.58 4.63 3d34A1 CYS 9 HB2 -0.13 -0.04 0.08 -0.04 2.97 2.84 3d34A1 CYS 9 HB3 -0.10 0.16 0.22 -0.04 2.97 3.21 3d34A1 SER 10 H -0.18 0.74 0.20 -0.55 8.46 8.68 3d34A1 SER 10 HA -0.09 0.21 0.83 -0.75 4.49 4.69 3d34A1 SER 10 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.91 3d34A1 SER 10 HB3 -0.07 0.03 -0.15 -0.04 3.93 3.69 3d34A1 ALA 11 H -0.32 0.07 -0.07 -0.55 8.40 7.53 3d34A1 ALA 11 HA -0.26 0.12 0.39 -0.75 4.34 3.84 3d34A1 ALA 11 HB3 -0.79 -0.00 -0.15 -0.04 1.41 0.43 3d34A1 ARG 12 H -0.03 0.12 0.23 -0.55 8.46 8.23 3d34A1 ARG 12 HA 0.01 0.13 0.45 -0.75 4.34 4.18 3d34A1 ALA 13 H 0.20 0.10 -0.04 -0.55 8.40 8.12 3d34A1 ALA 13 HA 0.12 0.22 0.94 -0.75 4.34 4.87 3d34A1 ALA 13 HB3 0.10 0.00 0.01 -0.04 1.41 1.48 3d34A1 PRO 14 HA 0.07 0.09 0.60 -0.51 4.44 4.69 3d34A1 PRO 14 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.17 3d34A1 PRO 14 HB3 -0.03 0.08 0.04 -0.04 2.02 2.08 3d34A1 PRO 14 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 3d34A1 PRO 14 HG3 0.04 -0.02 0.04 -0.04 2.03 2.05 3d34A1 PRO 14 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 3d34A1 PRO 14 HD3 0.08 0.15 0.23 -0.04 3.65 4.07 3d34A1 ALA 15 H -0.51 0.62 0.32 -0.55 8.40 8.29 3d34A1 ALA 15 HA -0.35 0.15 0.87 -0.75 4.34 4.26 3d34A1 ALA 15 HB3 -1.30 0.02 -0.06 -0.04 1.41 0.03 3d34A1 LYS 16 H -0.26 0.19 0.18 -0.55 8.42 7.98 3d34A1 LYS 16 HA -0.10 0.27 1.03 -0.75 4.32 4.77 3d34A1 LYS 16 HB2 -0.14 -0.01 0.15 -0.04 1.87 1.83 3d34A1 LYS 16 HB3 -0.10 0.01 0.02 -0.04 1.79 1.68 3d34A1 LYS 16 HG2 -0.08 -0.04 -0.11 -0.04 1.46 1.19 3d34A1 LYS 16 HG3 -0.06 -0.02 -0.03 -0.04 1.46 1.31 3d34A1 LYS 16 HD2 -0.05 -0.00 -0.10 -0.04 1.69 1.49 3d34A1 LYS 16 HD3 -0.05 0.09 -0.13 -0.04 1.68 1.55 3d34A1 LYS 16 HE2 -0.02 -0.02 -0.18 -0.04 2.99 2.73 3d34A1 LYS 16 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.80 3d34A1 TYR 17 H 0.01 0.69 0.42 -0.55 8.29 8.85 3d34A1 TYR 17 HA -0.11 0.29 1.04 -0.75 4.56 5.02 3d34A1 TYR 17 HB2 -0.17 -0.07 -0.11 -0.04 3.06 2.67 3d34A1 TYR 17 HB3 -0.12 0.06 -0.16 -0.04 2.98 2.72 3d34A1 TYR 17 HD2 -0.16 -0.03 -0.53 -0.04 7.15 6.38 3d34A1 TYR 17 HE2 -0.29 0.03 -0.25 -0.04 6.85 6.30 3d34A1 SER 18 H 0.02 0.57 0.36 -0.55 8.46 8.86 3d34A1 SER 18 HA -0.05 0.20 1.01 -0.75 4.49 4.90 3d34A1 SER 18 HB2 -0.03 0.02 0.06 -0.04 3.95 3.97 3d34A1 SER 18 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 3d34A1 ILE 19 H -0.08 0.72 0.33 -0.55 8.25 8.68 3d34A1 ILE 19 HA -0.05 0.31 0.98 -0.75 4.18 4.67 3d34A1 ILE 19 HB -0.23 -0.01 -0.19 -0.04 1.89 1.42 3d34A1 ILE 19 HG12 -0.17 -0.01 -0.41 -0.04 1.49 0.86 3d34A1 ILE 19 HG13 -0.09 0.05 -0.17 -0.04 1.21 0.95 3d34A1 ILE 19 HG23 -0.21 0.01 -0.14 -0.04 0.93 0.55 3d34A1 ILE 19 HD13 -0.27 -0.02 -0.27 -0.04 0.88 0.28 3d34A1 THR 20 H -0.02 0.65 0.27 -0.55 8.28 8.64 3d34A1 THR 20 HA 0.00 0.25 1.17 -0.75 4.39 5.05 3d34A1 THR 20 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 3d34A1 THR 20 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 3d34A1 PHE 21 H 0.09 0.74 0.33 -0.55 8.34 8.95 3d34A1 PHE 21 HA -0.11 0.17 0.94 -0.75 4.62 4.86 3d34A1 PHE 21 HB2 -0.22 -0.07 -0.10 -0.04 3.15 2.71 3d34A1 PHE 21 HB3 -0.14 0.00 0.08 -0.04 3.06 2.96 3d34A1 PHE 21 HD2 -0.17 -0.04 -0.21 -0.04 7.28 6.81 3d34A1 PHE 21 HE2 -0.84 -0.02 -0.21 -0.04 7.38 6.27 3d34A1 PHE 21 HZ -2.04 0.02 -0.18 -0.04 7.32 5.08 3d34A1 THR 22 H -0.54 0.75 0.34 -0.55 8.28 8.29 3d34A1 THR 22 HA -0.24 0.22 1.09 -0.75 4.39 4.70 3d34A1 THR 22 HB -0.19 -0.07 0.10 -0.04 4.32 4.13 3d34A1 THR 22 HG23 -0.07 0.04 -0.16 -0.04 1.22 1.00 3d34A1 GLY 23 H -0.22 0.73 0.15 -0.55 8.43 8.54 3d34A1 GLY 23 HA2 -0.42 -0.03 0.66 -0.51 4.01 3.70 3d34A1 GLY 23 HA3 0.15 0.13 0.33 -0.51 4.01 4.11 3d34A1 LYS 24 H 0.30 0.66 0.35 -0.55 8.42 9.19 3d34A1 LYS 24 HA 0.20 0.10 0.71 -0.75 4.32 4.57 3d34A1 LYS 24 HB2 0.18 -0.02 -0.56 -0.04 1.87 1.43 3d34A1 LYS 24 HB3 0.20 -0.03 0.07 -0.04 1.79 1.99 3d34A1 LYS 24 HG2 -0.03 0.02 -0.52 -0.04 1.46 0.90 3d34A1 LYS 24 HG3 0.02 -0.04 -0.27 -0.04 1.46 1.13 3d34A1 LYS 24 HD2 0.06 -0.07 -0.05 -0.04 1.69 1.59 3d34A1 LYS 24 HD3 0.06 0.25 -0.04 -0.04 1.68 1.91 3d34A1 LYS 24 HE2 -0.04 0.01 -0.22 -0.04 2.99 2.69 3d34A1 LYS 24 HE3 -0.00 -0.06 -0.13 -0.04 2.99 2.75 3d34A1 TRP 25 H 0.67 0.41 0.06 -0.55 7.97 8.56 3d34A1 TRP 25 HA 0.17 0.12 0.63 -0.75 4.62 4.79 3d34A1 TRP 25 HB2 0.22 0.04 0.18 -0.04 3.23 3.63 3d34A1 TRP 25 HB3 0.14 -0.05 0.28 -0.04 3.23 3.56 3d34A1 TRP 25 HD1 0.00 0.05 -0.05 -0.04 7.22 7.19 3d34A1 TRP 25 HE1 -0.12 0.10 -0.02 -0.04 10.20 10.12 3d34A1 TRP 25 HE3 -0.98 -0.01 -0.01 -0.04 7.59 6.55 3d34A1 TRP 25 HZ2 -2.15 0.04 0.04 -0.04 7.44 5.32 3d34A1 TRP 25 HZ3 -0.63 0.18 0.13 -0.04 7.13 6.77 3d34A1 TRP 25 HH2 -0.73 0.15 -0.17 -0.04 7.19 6.40 3d34A1 SER 26 H 0.58 0.41 0.10 -0.55 8.46 9.01 3d34A1 SER 26 HA 0.06 0.16 0.74 -0.75 4.49 4.70 3d34A1 SER 26 HB2 0.02 -0.08 0.08 -0.04 3.95 3.92 3d34A1 SER 26 HB3 0.15 0.11 -0.12 -0.04 3.93 4.04 3d34A1 GLN 27 H -0.43 0.14 0.11 -0.55 8.47 7.75 3d34A1 GLN 27 HA -0.55 0.29 0.27 -0.75 4.36 3.61 3d34A1 GLN 27 HB2 -0.99 0.04 0.08 -0.04 2.15 1.23 3d34A1 GLN 27 HB3 -0.32 -0.06 0.05 -0.04 2.02 1.65 3d34A1 GLN 27 HG2 -0.13 -0.02 -0.09 -0.04 2.40 2.12 3d34A1 GLN 27 HG3 -0.20 0.09 0.06 -0.04 2.39 2.30 3d34A1 GLN 27 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 3d34A1 GLN 27 HE22 0.03 0.05 0.03 -0.04 7.69 7.76 3d34A1 THR 28 H -0.06 -0.03 -0.23 -0.55 8.28 7.41 3d34A1 THR 28 HA -0.02 0.11 0.37 -0.75 4.39 4.09 3d34A1 THR 28 HB 0.01 -0.04 0.04 -0.04 4.32 4.28 3d34A1 THR 28 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08 3d34A1 ALA 29 H 0.08 -0.02 -0.20 -0.55 8.40 7.72 3d34A1 ALA 29 HA -0.15 0.08 0.55 -0.75 4.34 4.07 3d34A1 ALA 29 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 3d34A1 PHE 30 H 0.32 0.34 -0.34 -0.55 8.34 8.11 3d34A1 PHE 30 HA 0.25 0.15 0.81 -0.75 4.62 5.07 3d34A1 PHE 30 HB2 0.71 0.04 0.11 -0.04 3.15 3.97 3d34A1 PHE 30 HB3 0.64 0.03 0.10 -0.04 3.06 3.79 3d34A1 PHE 30 HD2 0.51 -0.03 0.03 -0.04 7.28 7.74 3d34A1 PHE 30 HE2 0.21 0.09 -0.01 -0.04 7.38 7.63 3d34A1 PHE 30 HZ 0.09 0.15 -0.44 -0.04 7.32 7.08 3d34A1 PRO 31 HA 0.17 0.05 0.49 -0.51 4.44 4.64 3d34A1 PRO 31 HB2 0.13 -0.09 0.03 -0.04 2.28 2.31 3d34A1 PRO 31 HB3 0.09 0.09 0.13 -0.04 2.02 2.28 3d34A1 PRO 31 HG2 0.34 -0.03 0.01 -0.04 2.03 2.31 3d34A1 PRO 31 HG3 0.13 0.00 0.02 -0.04 2.03 2.15 3d34A1 PRO 31 HD2 0.13 0.16 -0.05 -0.04 3.68 3.88 3d34A1 PRO 31 HD3 0.06 0.27 -0.37 -0.04 3.65 3.58 3d34A1 LYS 32 H 0.49 0.13 -0.31 -0.55 8.42 8.18 3d34A1 LYS 32 HA 0.13 -0.04 0.53 -0.75 4.32 4.18 3d34A1 LYS 32 HB2 -0.20 -0.05 0.04 -0.04 1.87 1.62 3d34A1 LYS 32 HB3 0.02 0.18 0.09 -0.04 1.79 2.04 3d34A1 LYS 32 HG2 -0.00 -0.02 -0.23 -0.04 1.46 1.16 3d34A1 LYS 32 HG3 -0.03 -0.13 -0.00 -0.04 1.46 1.26 3d34A1 LYS 32 HD2 -0.40 -0.03 -0.03 -0.04 1.69 1.20 3d34A1 LYS 32 HD3 -0.33 0.10 -0.15 -0.04 1.68 1.27 3d34A1 LYS 32 HE2 -0.04 -0.05 -0.28 -0.04 2.99 2.58 3d34A1 LYS 32 HE3 -0.05 -0.14 -0.02 -0.04 2.99 2.73 3d34A1 GLN 33 H 0.13 0.09 0.21 -0.55 8.47 8.36 3d34A1 GLN 33 HA 0.15 -0.02 0.32 -0.75 4.36 4.05 3d34A1 GLN 33 HB2 0.22 0.11 -0.11 -0.04 2.15 2.33 3d34A1 GLN 33 HB3 0.22 -0.07 0.18 -0.04 2.02 2.30 3d34A1 GLN 33 HG2 0.08 -0.01 0.00 -0.04 2.40 2.44 3d34A1 GLN 33 HG3 0.08 0.00 -0.00 -0.04 2.39 2.43 3d34A1 GLN 33 HE21 0.06 -0.03 0.04 -0.04 6.97 7.00 3d34A1 GLN 33 HE22 0.07 0.01 0.08 -0.04 7.69 7.80 3d34A1 TYR 34 H 0.28 0.12 -0.35 -0.55 8.29 7.80 3d34A1 TYR 34 HA -0.01 0.17 0.39 -0.75 4.56 4.35 3d34A1 TYR 34 HB2 0.08 0.18 0.00 -0.04 3.06 3.27 3d34A1 TYR 34 HB3 -0.02 -0.14 0.05 -0.04 2.98 2.83 3d34A1 TYR 34 HD2 -0.06 0.11 -0.21 -0.04 7.15 6.95 3d34A1 TYR 34 HE2 -0.48 -0.02 -0.27 -0.04 6.85 6.04 3d34A1 PRO 35 HA -0.15 -0.04 0.47 -0.51 4.44 4.22 3d34A1 PRO 35 HB2 -0.68 -0.10 0.16 -0.04 2.28 1.62 3d34A1 PRO 35 HB3 -0.27 0.18 0.05 -0.04 2.02 1.95 3d34A1 PRO 35 HG2 -0.61 0.09 0.11 -0.04 2.03 1.59 3d34A1 PRO 35 HG3 -0.25 0.00 0.13 -0.04 2.03 1.87 3d34A1 PRO 35 HD2 -1.52 0.02 0.24 -0.04 3.68 2.38 3d34A1 PRO 35 HD3 -0.59 0.30 0.34 -0.04 3.65 3.65 3d34A1 LEU 36 H -0.02 0.06 0.23 -0.55 8.37 8.09 3d34A1 LEU 36 HA -0.03 0.16 0.98 -0.75 4.35 4.70 3d34A1 LEU 36 HB2 0.07 -0.01 0.06 -0.04 1.64 1.73 3d34A1 LEU 36 HB3 0.06 -0.06 0.07 -0.04 1.64 1.67 3d34A1 LEU 36 HG 0.15 0.28 -0.28 -0.04 1.64 1.75 3d34A1 LEU 36 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 3d34A1 LEU 36 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 3d34A1 PHE 37 H 0.07 0.13 0.03 -0.55 8.34 8.03 3d34A1 PHE 37 HA -0.04 0.08 0.74 -0.75 4.62 4.64 3d34A1 PHE 37 HB2 -0.02 0.06 -0.16 -0.04 3.15 2.99 3d34A1 PHE 37 HB3 -0.02 -0.03 -0.02 -0.04 3.06 2.95 3d34A1 PHE 37 HD2 -0.02 0.00 -0.02 -0.04 7.28 7.21 3d34A1 PHE 37 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.28 3d34A1 PHE 37 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 3d34A1 ARG 38 H -0.35 0.11 0.04 -0.55 8.46 7.70 3d34A1 ARG 38 HA -0.34 -0.01 0.35 -0.75 4.34 3.58 3d34A1 PRO 39 HA -0.17 -0.10 0.25 -0.51 4.44 3.91 3d34A1 PRO 39 HB2 -0.10 0.16 -0.09 -0.04 2.28 2.21 3d34A1 PRO 39 HB3 -0.11 -0.07 -0.02 -0.04 2.02 1.78 3d34A1 PRO 39 HG2 -0.11 0.15 -0.23 -0.04 2.03 1.79 3d34A1 PRO 39 HG3 -0.09 -0.02 -0.07 -0.04 2.03 1.81 3d34A1 PRO 39 HD2 -0.12 0.10 0.34 -0.04 3.68 3.97 3d34A1 PRO 39 HD3 -0.12 0.07 -0.10 -0.04 3.65 3.46 3d34A1 PRO 40 HA -0.17 -0.02 -0.06 -0.51 4.44 3.68 3d34A1 PRO 40 HB2 -0.10 0.13 -0.08 -0.04 2.28 2.19 3d34A1 PRO 40 HB3 -0.07 0.04 0.06 -0.04 2.02 2.00 3d34A1 PRO 40 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 3d34A1 PRO 40 HG3 -0.02 0.07 -0.02 -0.04 2.03 2.02 3d34A1 PRO 40 HD2 -0.08 0.16 0.07 -0.04 3.68 3.79 3d34A1 PRO 40 HD3 -0.09 -0.07 0.13 -0.04 3.65 3.58 3d34A1 ALA 41 H -0.54 0.47 0.16 -0.55 8.40 7.94 3d34A1 ALA 41 HA -0.79 0.25 0.55 -0.75 4.34 3.59 3d34A1 ALA 41 HB3 -2.05 -0.04 0.18 -0.04 1.41 -0.54 3d34A1 GLN 42 H -0.17 0.74 0.39 -0.55 8.47 8.89 3d34A1 GLN 42 HA -0.08 -0.03 0.05 -0.75 4.36 3.55 3d34A1 GLN 42 HB2 0.07 0.05 0.18 -0.04 2.15 2.40 3d34A1 GLN 42 HB3 -0.05 0.15 -0.50 -0.04 2.02 1.58 3d34A1 GLN 42 HG2 -0.08 0.18 -0.22 -0.04 2.40 2.24 3d34A1 GLN 42 HG3 0.00 -0.08 -0.31 -0.04 2.39 1.96 3d34A1 GLN 42 HE21 -0.05 -0.17 -0.09 -0.04 6.97 6.62 3d34A1 GLN 42 HE22 -0.10 0.57 -0.21 -0.04 7.69 7.91 3d34A1 TRP 43 H 0.31 0.75 0.34 -0.55 7.97 8.82 3d34A1 TRP 43 HA 0.15 0.25 1.12 -0.75 4.62 5.38 3d34A1 TRP 43 HB2 0.19 -0.13 0.14 -0.04 3.23 3.39 3d34A1 TRP 43 HB3 0.11 0.03 0.03 -0.04 3.23 3.36 3d34A1 TRP 43 HD1 0.26 0.19 0.05 -0.04 7.22 7.68 3d34A1 TRP 43 HE1 0.32 0.31 0.13 -0.04 10.20 10.92 3d34A1 TRP 43 HE3 0.15 0.07 -0.26 -0.04 7.59 7.51 3d34A1 TRP 43 HZ2 0.20 0.11 0.10 -0.04 7.44 7.81 3d34A1 TRP 43 HZ3 0.13 -0.06 -0.23 -0.04 7.13 6.94 3d34A1 TRP 43 HH2 0.00 -0.05 -0.19 -0.04 7.19 6.91 3d34A1 SER 44 H 0.23 0.44 0.21 -0.55 8.46 8.80 3d34A1 SER 44 HA 0.09 0.07 0.52 -0.75 4.49 4.42 3d34A1 SER 44 HB2 -0.04 -0.07 0.21 -0.04 3.95 4.00 3d34A1 SER 44 HB3 -0.08 0.08 0.09 -0.04 3.93 3.98 3d34A1 SER 45 H 0.14 0.06 0.18 -0.55 8.46 8.30 3d34A1 SER 45 HA 0.10 0.11 0.28 -0.75 4.49 4.23 3d34A1 SER 45 HB2 0.20 -0.05 0.04 -0.04 3.95 4.10 3d34A1 SER 45 HB3 0.10 0.13 0.07 -0.04 3.93 4.19 3d34A1 LEU 46 H 0.04 0.58 0.22 -0.55 8.37 8.66 3d34A1 LEU 46 HA 0.08 0.25 0.81 -0.75 4.35 4.73 3d34A1 LEU 46 HB2 -0.23 0.08 -0.06 -0.04 1.64 1.39 3d34A1 LEU 46 HB3 -0.06 -0.12 0.09 -0.04 1.64 1.51 3d34A1 LEU 46 HG -0.08 0.04 -0.19 -0.04 1.64 1.37 3d34A1 LEU 46 HD13 -0.56 -0.00 -0.24 -0.04 0.93 0.09 3d34A1 LEU 46 HD23 0.01 -0.02 -0.48 -0.04 0.89 0.36 3d34A1 LEU 47 H 0.05 0.56 0.31 -0.55 8.37 8.75 3d34A1 LEU 47 HA -0.18 0.23 1.09 -0.75 4.35 4.73 3d34A1 LEU 47 HB2 -0.35 0.00 -0.13 -0.04 1.64 1.12 3d34A1 LEU 47 HB3 -0.55 -0.03 0.09 -0.04 1.64 1.12 3d34A1 LEU 47 HG -0.30 0.02 -0.18 -0.04 1.64 1.14 3d34A1 LEU 47 HD13 -0.21 0.03 0.04 -0.04 0.93 0.75 3d34A1 LEU 47 HD23 -0.47 -0.04 -0.11 -0.04 0.89 0.23 3d34A1 GLY 48 H -0.57 0.76 0.41 -0.55 8.43 8.49 3d34A1 GLY 48 HA2 -0.20 0.05 0.76 -0.51 4.01 4.11 3d34A1 GLY 48 HA3 -0.73 0.06 0.50 -0.51 4.01 3.32 3d34A1 ALA 49 H -0.08 0.57 0.40 -0.55 8.40 8.74 3d34A1 ALA 49 HA -0.05 0.14 0.79 -0.75 4.34 4.47 3d34A1 ALA 49 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.24 3d34A1 ALA 50 H 0.22 0.62 0.40 -0.55 8.40 9.10 3d34A1 ALA 50 HA 0.20 0.29 0.86 -0.75 4.34 4.94 3d34A1 ALA 50 HB3 0.18 -0.06 0.22 -0.04 1.41 1.71 3d34A1 HIS 51 H -0.08 0.74 0.28 -0.55 8.41 8.80 3d34A1 HIS 51 HA 0.24 0.02 0.82 -0.75 4.63 4.96 3d34A1 HIS 51 HB2 0.22 0.22 0.25 -0.04 3.26 3.92 3d34A1 HIS 51 HB3 0.10 -0.08 -0.30 -0.04 3.20 2.88 3d34A1 HIS 51 HD2 0.19 0.17 -0.25 -0.04 6.97 7.03 3d34A1 HIS 51 HE1 0.02 0.00 -0.09 -0.04 7.75 7.64 3d34A1 SER 52 H 0.40 0.58 0.33 -0.55 8.46 9.23 3d34A1 SER 52 HA 0.03 0.08 0.95 -0.75 4.49 4.80 3d34A1 SER 52 HB2 -0.04 -0.04 0.29 -0.04 3.95 4.12 3d34A1 SER 52 HB3 -0.16 0.28 0.25 -0.04 3.93 4.26 3d34A1 SER 53 H 0.04 0.19 0.19 -0.55 8.46 8.33 3d34A1 SER 53 HA 0.10 0.16 0.42 -0.75 4.49 4.41 3d34A1 SER 53 HB2 0.01 0.03 0.13 -0.04 3.95 4.09 3d34A1 SER 53 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 3d34A1 ASP 54 H 0.11 0.02 -0.48 -0.55 8.40 7.50 3d34A1 ASP 54 HA 0.04 0.12 0.55 -0.75 4.63 4.59 3d34A1 ASP 54 HB2 0.10 0.00 0.00 -0.04 2.71 2.77 3d34A1 ASP 54 HB3 0.07 0.02 0.08 -0.04 2.70 2.83 3d34A1 TYR 55 H 0.22 0.44 -0.28 -0.55 8.29 8.11 3d34A1 TYR 55 HA -0.03 0.16 0.87 -0.75 4.56 4.80 3d34A1 TYR 55 HB2 0.01 -0.05 -0.18 -0.04 3.06 2.80 3d34A1 TYR 55 HB3 0.00 0.09 0.01 -0.04 2.98 3.04 3d34A1 TYR 55 HD2 -0.44 0.02 -0.19 -0.04 7.15 6.50 3d34A1 TYR 55 HE2 -0.17 -0.04 -0.19 -0.04 6.85 6.40 3d34A1 SER 56 H -0.77 0.25 0.02 -0.55 8.46 7.41 3d34A1 SER 56 HA -0.45 0.14 0.78 -0.75 4.49 4.21 3d34A1 SER 56 HB2 -0.20 0.10 -0.17 -0.04 3.95 3.64 3d34A1 SER 56 HB3 -0.26 -0.00 -0.03 -0.04 3.93 3.60 3d34A1 MET 57 H -0.42 0.15 0.06 -0.55 8.47 7.72 3d34A1 MET 57 HA -0.22 0.09 0.55 -0.75 4.52 4.19 3d34A1 MET 57 HB2 0.08 0.01 -0.04 -0.04 2.15 2.17 3d34A1 MET 57 HB3 0.11 0.01 0.02 -0.04 2.03 2.13 3d34A1 MET 57 HG2 0.16 -0.00 -0.25 -0.04 2.63 2.50 3d34A1 MET 57 HG3 0.09 -0.03 -0.07 -0.04 2.56 2.51 3d34A1 MET 57 HE3 -0.10 0.02 -0.12 -0.04 2.10 1.86 3d34A1 TRP 58 H -0.23 0.22 0.07 -0.55 7.97 7.49 3d34A1 TRP 58 HA -0.10 0.13 0.27 -0.75 4.62 4.17 3d34A1 TRP 58 HB2 -0.04 0.01 -0.03 -0.04 3.23 3.12 3d34A1 TRP 58 HB3 -0.14 0.09 -0.22 -0.04 3.23 2.93 3d34A1 TRP 58 HD1 -0.10 -0.10 -0.29 -0.04 7.22 6.69 3d34A1 TRP 58 HE1 -0.15 0.17 -0.21 -0.04 10.20 9.97 3d34A1 TRP 58 HE3 0.04 0.01 -0.37 -0.04 7.59 7.23 3d34A1 TRP 58 HZ2 -0.21 0.00 -0.78 -0.04 7.44 6.41 3d34A1 TRP 58 HZ3 -0.60 -0.01 -0.23 -0.04 7.13 6.25 3d34A1 TRP 58 HH2 -0.95 0.07 -0.17 -0.04 7.19 6.10 3d34A1 ARG 59 H 0.24 0.31 -0.01 -0.55 8.46 8.45 3d34A1 ARG 59 HA -0.58 0.04 0.47 -0.75 4.34 3.53 3d34A1 ARG 59 HB2 -0.25 0.08 -0.21 -0.04 1.90 1.48 3d34A1 ARG 59 HB3 -0.09 -0.03 -0.18 -0.04 1.80 1.46 3d34A1 ARG 59 HG2 -0.09 0.27 -0.24 -0.04 1.67 1.57 3d34A1 ARG 59 HG3 -0.21 -0.07 0.05 -0.04 1.67 1.40 3d34A1 ARG 59 HD2 -0.09 -0.03 -0.12 -0.04 3.22 2.94 3d34A1 ARG 59 HD3 -0.09 0.02 -0.06 -0.04 3.22 3.05 3d34A1 LYS 60 H -0.15 0.12 0.06 -0.55 8.42 7.90 3d34A1 LYS 60 HA 0.24 0.03 0.34 -0.75 4.32 4.17 3d34A1 LYS 60 HB2 0.18 -0.02 0.06 -0.04 1.87 2.06 3d34A1 LYS 60 HB3 0.05 0.01 0.07 -0.04 1.79 1.88 3d34A1 LYS 60 HG2 0.10 0.07 -0.11 -0.04 1.46 1.47 3d34A1 LYS 60 HG3 0.24 -0.01 -0.03 -0.04 1.46 1.61 3d34A1 LYS 60 HD2 0.12 -0.03 0.03 -0.04 1.69 1.76 3d34A1 LYS 60 HD3 0.34 -0.00 -0.01 -0.04 1.68 1.97 3d34A1 LYS 60 HE2 0.07 -0.02 -0.00 -0.04 2.99 3.00 3d34A1 LYS 60 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 3d34A1 ASN 61 H 0.09 0.75 0.33 -0.55 8.53 9.15 3d34A1 ASN 61 HA -0.03 0.02 0.33 -0.75 4.76 4.33 3d34A1 ASN 61 HB2 -0.01 0.26 0.04 -0.04 2.88 3.13 3d34A1 ASN 61 HB3 -0.03 -0.05 0.21 -0.04 2.79 2.88 3d34A1 ASN 61 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 3d34A1 ASN 61 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 3d34A1 GLN 62 H 0.02 0.34 -0.03 -0.55 8.47 8.25 3d34A1 GLN 62 HA -0.08 0.14 0.81 -0.75 4.36 4.48 3d34A1 GLN 62 HB2 0.02 0.07 -0.05 -0.04 2.15 2.15 3d34A1 GLN 62 HB3 0.03 0.01 -0.03 -0.04 2.02 1.99 3d34A1 GLN 62 HG2 -0.03 0.11 -0.43 -0.04 2.40 2.01 3d34A1 GLN 62 HG3 -0.03 -0.06 -0.16 -0.04 2.39 2.11 3d34A1 GLN 62 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 3d34A1 GLN 62 HE22 -0.02 0.02 -0.13 -0.04 7.69 7.52 3d34A1 TYR 63 H 0.13 0.12 0.09 -0.55 8.29 8.08 3d34A1 TYR 63 HA 0.06 0.13 0.59 -0.75 4.56 4.59 3d34A1 TYR 63 HB2 0.02 -0.06 0.03 -0.04 3.06 3.02 3d34A1 TYR 63 HB3 0.03 0.10 -0.01 -0.04 2.98 3.06 3d34A1 TYR 63 HD2 0.03 0.06 -0.09 -0.04 7.15 7.10 3d34A1 TYR 63 HE2 0.02 0.16 -0.20 -0.04 6.85 6.79 3d34A1 VAL 64 H 0.17 0.23 0.18 -0.55 8.24 8.27 3d34A1 VAL 64 HA 0.09 0.07 0.49 -0.75 4.13 4.03 3d34A1 VAL 64 HB 0.02 -0.13 -0.01 -0.04 2.12 1.97 3d34A1 VAL 64 HG13 0.09 0.03 0.04 -0.04 0.97 1.09 3d34A1 VAL 64 HG23 0.08 0.02 -0.09 -0.04 0.95 0.92 3d34A1 SER 65 H 0.03 0.12 0.16 -0.55 8.46 8.23 3d34A1 SER 65 HA 0.03 0.20 0.46 -0.75 4.49 4.43 3d34A1 SER 65 HB2 0.01 -0.04 0.16 -0.04 3.95 4.03 3d34A1 SER 65 HB3 0.01 0.21 0.13 -0.04 3.93 4.24 3d34A1 ASN 66 H 0.01 0.21 0.15 -0.55 8.53 8.35 3d34A1 ASN 66 HA 0.02 0.16 0.41 -0.75 4.76 4.59 3d34A1 ASN 66 HB2 0.00 -0.04 0.11 -0.04 2.88 2.91 3d34A1 ASN 66 HB3 0.01 0.03 0.01 -0.04 2.79 2.80 3d34A1 ASN 66 HD21 -0.01 0.07 0.03 -0.04 7.03 7.08 3d34A1 ASN 66 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 3d34A1 GLY 67 H 0.00 0.12 -0.18 -0.55 8.43 7.83 3d34A1 GLY 67 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 3d34A1 GLY 67 HA3 -0.02 0.08 0.04 -0.51 4.01 3.60 3d34A1 LEU 68 H 0.00 0.07 -0.33 -0.55 8.37 7.57 3d34A1 LEU 68 HA 0.03 0.06 0.41 -0.75 4.35 4.09 3d34A1 LEU 68 HB2 -0.03 0.05 0.08 -0.04 1.64 1.70 3d34A1 LEU 68 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 3d34A1 LEU 68 HG -0.17 0.03 -0.16 -0.04 1.64 1.30 3d34A1 LEU 68 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.63 3d34A1 LEU 68 HD23 -0.12 0.04 -0.01 -0.04 0.89 0.76 3d34A1 ARG 69 H 0.02 0.47 -0.34 -0.55 8.46 8.06 3d34A1 ARG 69 HA 0.02 0.04 0.40 -0.75 4.34 4.04 3d34A1 ARG 69 HB2 0.03 0.08 0.02 -0.04 1.90 1.99 3d34A1 ARG 69 HB3 0.02 0.09 0.15 -0.04 1.80 2.02 3d34A1 ARG 69 HG2 0.01 -0.02 -0.23 -0.04 1.67 1.39 3d34A1 ARG 69 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 3d34A1 ARG 69 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 3d34A1 ARG 69 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 3d34A1 ASP 70 H 0.04 0.43 -0.13 -0.55 8.40 8.20 3d34A1 ASP 70 HA 0.03 0.04 0.38 -0.75 4.63 4.32 3d34A1 ASP 70 HB2 0.07 0.11 0.17 -0.04 2.71 3.02 3d34A1 ASP 70 HB3 0.08 -0.05 0.02 -0.04 2.70 2.71 3d34A1 PHE 71 H 0.16 0.33 -0.24 -0.55 8.34 8.04 3d34A1 PHE 71 HA -0.01 -0.07 0.33 -0.75 4.62 4.11 3d34A1 PHE 71 HB2 -0.04 0.02 0.04 -0.04 3.15 3.12 3d34A1 PHE 71 HB3 -0.10 0.03 0.06 -0.04 3.06 3.01 3d34A1 PHE 71 HD2 -0.08 -0.03 -0.46 -0.04 7.28 6.68 3d34A1 PHE 71 HE2 -0.01 0.03 -0.22 -0.04 7.38 7.14 3d34A1 PHE 71 HZ 0.00 0.42 -0.03 -0.04 7.32 7.67 3d34A1 ALA 72 H 0.00 0.70 -0.06 -0.55 8.40 8.50 3d34A1 ALA 72 HA -0.18 0.03 0.31 -0.75 4.34 3.75 3d34A1 ALA 72 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 3d34A1 GLU 73 H -0.04 0.37 -0.25 -0.55 8.60 8.13 3d34A1 GLU 73 HA -0.08 0.31 0.83 -0.75 4.29 4.60 3d34A1 GLU 73 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 3d34A1 GLU 73 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.94 3d34A1 GLU 73 HG2 -0.04 0.15 0.10 -0.04 2.34 2.52 3d34A1 GLU 73 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 3d34A1 ARG 74 H -0.06 0.36 0.05 -0.55 8.46 8.26 3d34A1 ARG 74 HA -0.07 0.31 0.99 -0.75 4.34 4.82 3d34A1 ARG 74 HB2 -0.01 -0.06 0.10 -0.04 1.90 1.90 3d34A1 ARG 74 HB3 -0.02 -0.04 0.16 -0.04 1.80 1.86 3d34A1 ARG 74 HG2 -0.04 0.16 -0.12 -0.04 1.67 1.63 3d34A1 ARG 74 HG3 -0.03 -0.07 -0.28 -0.04 1.67 1.25 3d34A1 ARG 74 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.17 3d34A1 ARG 74 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3d34A1 GLY 75 H -0.18 0.44 0.10 -0.55 8.43 8.25 3d34A1 GLY 75 HA2 -0.48 0.08 0.36 -0.51 4.01 3.46 3d34A1 GLY 75 HA3 -0.11 0.08 0.53 -0.51 4.01 4.00 3d34A1 GLU 76 H 0.06 0.25 -0.33 -0.55 8.60 8.03 3d34A1 GLU 76 HA 0.13 0.07 0.54 -0.75 4.29 4.28 3d34A1 GLU 76 HB2 0.06 0.12 0.00 -0.04 2.09 2.24 3d34A1 GLU 76 HB3 0.09 0.04 0.01 -0.04 1.99 2.09 3d34A1 GLU 76 HG2 0.09 0.06 -0.02 -0.04 2.34 2.42 3d34A1 GLU 76 HG3 0.15 -0.19 -0.24 -0.04 2.34 2.02 3d34A1 ALA 77 H 0.21 0.22 0.17 -0.55 8.40 8.46 3d34A1 ALA 77 HA 0.08 0.19 0.80 -0.75 4.34 4.65 3d34A1 ALA 77 HB3 -0.00 0.05 -0.01 -0.04 1.41 1.40 3d34A1 TRP 78 H 0.30 0.14 -0.04 -0.55 7.97 7.83 3d34A1 TRP 78 HA -0.03 0.12 0.35 -0.75 4.62 4.30 3d34A1 TRP 78 HB2 -0.00 0.06 0.11 -0.04 3.23 3.36 3d34A1 TRP 78 HB3 -0.00 -0.04 0.09 -0.04 3.23 3.24 3d34A1 TRP 78 HD1 -0.01 -0.01 -0.11 -0.04 7.22 7.05 3d34A1 TRP 78 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 3d34A1 TRP 78 HE3 -0.02 -0.03 0.00 -0.04 7.59 7.51 3d34A1 TRP 78 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.39 3d34A1 TRP 78 HZ3 -0.02 0.03 -0.02 -0.04 7.13 7.08 3d34A1 TRP 78 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.15 3d34A1 ALA 79 H 0.16 0.16 -0.12 -0.55 8.40 8.06 3d34A1 ALA 79 HA -0.16 0.10 0.38 -0.75 4.34 3.91 3d34A1 ALA 79 HB3 0.04 0.03 0.02 -0.04 1.41 1.45 3d34A1 LEU 80 H -0.05 0.20 -0.35 -0.55 8.37 7.62 3d34A1 LEU 80 HA -0.09 -0.05 0.39 -0.75 4.35 3.85 3d34A1 LEU 80 HB2 -0.08 0.05 -0.21 -0.04 1.64 1.36 3d34A1 LEU 80 HB3 -0.22 0.15 0.02 -0.04 1.64 1.55 3d34A1 LEU 80 HG -0.22 0.04 -0.25 -0.04 1.64 1.17 3d34A1 LEU 80 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.75 3d34A1 LEU 80 HD23 -0.37 0.02 -0.13 -0.04 0.89 0.37 3d34A1 MET 81 H -0.21 0.64 -0.10 -0.55 8.47 8.25 3d34A1 MET 81 HA -0.23 0.03 0.42 -0.75 4.52 3.99 3d34A1 MET 81 HB2 -0.37 0.11 0.15 -0.04 2.15 2.00 3d34A1 MET 81 HB3 -0.29 -0.03 0.01 -0.04 2.03 1.67 3d34A1 MET 81 HG2 -0.19 -0.03 -0.00 -0.04 2.63 2.37 3d34A1 MET 81 HG3 -0.15 0.16 0.00 -0.04 2.56 2.52 3d34A1 MET 81 HE3 -0.09 -0.00 -0.04 -0.04 2.10 1.93 3d34A1 LYS 82 H -0.45 0.50 -0.18 -0.55 8.42 7.74 3d34A1 LYS 82 HA -0.37 0.03 0.41 -0.75 4.32 3.63 3d34A1 LYS 82 HB2 -0.29 0.10 0.13 -0.04 1.87 1.77 3d34A1 LYS 82 HB3 -0.26 -0.03 0.03 -0.04 1.79 1.49 3d34A1 LYS 82 HG2 -1.23 0.27 0.02 -0.04 1.46 0.48 3d34A1 LYS 82 HG3 -0.57 -0.06 -0.04 -0.04 1.46 0.75 3d34A1 LYS 82 HD2 -0.72 -0.01 -0.03 -0.04 1.69 0.89 3d34A1 LYS 82 HD3 -0.35 -0.00 0.01 -0.04 1.68 1.29 3d34A1 LYS 82 HE2 -0.54 -0.02 -0.12 -0.04 2.99 2.27 3d34A1 LYS 82 HE3 -1.42 0.01 -0.08 -0.04 2.99 1.46 3d34A1 GLU 83 H -0.17 0.43 -0.22 -0.55 8.60 8.09 3d34A1 GLU 83 HA -0.08 0.03 0.44 -0.75 4.29 3.93 3d34A1 GLU 83 HB2 -0.05 0.13 0.17 -0.04 2.09 2.30 3d34A1 GLU 83 HB3 0.01 -0.01 0.02 -0.04 1.99 1.98 3d34A1 GLU 83 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.30 3d34A1 GLU 83 HG3 -0.08 0.36 0.12 -0.04 2.34 2.69 3d34A1 ILE 84 H -0.16 0.53 -0.11 -0.55 8.25 7.96 3d34A1 ILE 84 HA -0.38 0.02 0.35 -0.75 4.18 3.42 3d34A1 ILE 84 HB -0.21 0.10 0.12 -0.04 1.89 1.86 3d34A1 ILE 84 HG12 -0.11 -0.05 -0.08 -0.04 1.49 1.21 3d34A1 ILE 84 HG13 -0.11 0.15 0.05 -0.04 1.21 1.26 3d34A1 ILE 84 HG23 -0.28 -0.00 -0.19 -0.04 0.93 0.41 3d34A1 ILE 84 HD13 -0.17 -0.01 -0.15 -0.04 0.88 0.51 3d34A1 GLU 85 H -0.20 0.62 -0.12 -0.55 8.60 8.35 3d34A1 GLU 85 HA -0.16 0.03 0.38 -0.75 4.29 3.79 3d34A1 GLU 85 HB2 -0.19 0.07 0.15 -0.04 2.09 2.08 3d34A1 GLU 85 HB3 -0.14 -0.03 0.01 -0.04 1.99 1.79 3d34A1 GLU 85 HG2 -0.15 -0.05 0.03 -0.04 2.34 2.13 3d34A1 GLU 85 HG3 -0.21 0.25 0.10 -0.04 2.34 2.45 3d34A1 ALA 86 H -0.13 0.59 -0.19 -0.55 8.40 8.12 3d34A1 ALA 86 HA -0.07 -0.00 0.42 -0.75 4.34 3.93 3d34A1 ALA 86 HB3 -0.07 0.02 0.11 -0.04 1.41 1.44 3d34A1 ALA 87 H -0.12 0.56 -0.19 -0.55 8.40 8.10 3d34A1 ALA 87 HA -0.02 0.01 0.39 -0.75 4.34 3.97 3d34A1 ALA 87 HB3 -0.16 0.04 0.03 -0.04 1.41 1.28 3d34A1 GLY 88 H -0.15 0.48 -0.31 -0.55 8.43 7.91 3d34A1 GLY 88 HA2 -0.07 -0.24 0.44 -0.51 4.01 3.64 3d34A1 GLY 88 HA3 -0.11 0.13 0.29 -0.51 4.01 3.81 3d34A1 GLU 89 H -0.07 0.47 -0.04 -0.55 8.60 8.42 3d34A1 GLU 89 HA -0.03 0.09 0.53 -0.75 4.29 4.13 3d34A1 GLU 89 HB2 -0.05 0.02 0.10 -0.04 2.09 2.12 3d34A1 GLU 89 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.03 3d34A1 GLU 89 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.34 3d34A1 GLU 89 HG3 -0.03 -0.05 -0.00 -0.04 2.34 2.22 3d34A1 ALA 90 H -0.03 0.67 0.04 -0.55 8.40 8.54 3d34A1 ALA 90 HA -0.00 0.19 0.88 -0.75 4.34 4.65 3d34A1 ALA 90 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 3d34A1 LEU 91 H 0.00 0.44 -0.00 -0.55 8.37 8.26 3d34A1 LEU 91 HA 0.02 0.25 1.05 -0.75 4.35 4.93 3d34A1 LEU 91 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 3d34A1 LEU 91 HB3 0.05 -0.01 0.15 -0.04 1.64 1.78 3d34A1 LEU 91 HG 0.01 -0.08 -0.19 -0.04 1.64 1.34 3d34A1 LEU 91 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 3d34A1 LEU 91 HD23 0.02 0.05 -0.07 -0.04 0.89 0.85 3d34A1 GLN 92 H 0.03 0.27 -0.12 -0.55 8.47 8.11 3d34A1 GLN 92 HA 0.09 0.14 0.34 -0.75 4.36 4.17 3d34A1 GLN 92 HB2 0.07 0.23 -0.02 -0.04 2.15 2.39 3d34A1 GLN 92 HB3 0.11 -0.07 0.18 -0.04 2.02 2.20 3d34A1 GLN 92 HG2 0.05 0.01 -0.03 -0.04 2.40 2.39 3d34A1 GLN 92 HG3 0.04 0.00 -0.32 -0.04 2.39 2.07 3d34A1 GLN 92 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 3d34A1 GLN 92 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 3d34A1 SER 93 H 0.07 0.19 -0.51 -0.55 8.46 7.67 3d34A1 SER 93 HA 0.24 0.19 0.73 -0.75 4.49 4.90 3d34A1 SER 93 HB2 0.22 -0.14 -0.15 -0.04 3.95 3.84 3d34A1 SER 93 HB3 0.12 0.12 -0.17 -0.04 3.93 3.96 3d34A1 VAL 94 H -0.00 0.21 -0.18 -0.55 8.24 7.72 3d34A1 VAL 94 HA 0.06 0.16 1.04 -0.75 4.13 4.63 3d34A1 VAL 94 HB -0.18 -0.05 -0.02 -0.04 2.12 1.82 3d34A1 VAL 94 HG13 -0.15 0.02 -0.27 -0.04 0.97 0.53 3d34A1 VAL 94 HG23 -0.50 -0.01 -0.28 -0.04 0.95 0.12 3d34A1 HIS 95 H -0.04 0.62 0.30 -0.55 8.41 8.74 3d34A1 HIS 95 HA -0.39 0.13 0.69 -0.75 4.63 4.30 3d34A1 HIS 95 HB2 -0.38 -0.07 -0.02 -0.04 3.26 2.76 3d34A1 HIS 95 HB3 -0.07 0.06 0.16 -0.04 3.20 3.31 3d34A1 HIS 95 HD2 -0.01 0.38 -0.13 -0.04 6.97 7.17 3d34A1 HIS 95 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.63 3d34A1 GLU 96 H -0.01 0.29 0.31 -0.55 8.60 8.64 3d34A1 GLU 96 HA -0.16 0.10 0.49 -0.75 4.29 3.97 3d34A1 GLU 96 HB2 -0.12 0.06 0.14 -0.04 2.09 2.13 3d34A1 GLU 96 HB3 -0.40 0.15 -0.07 -0.04 1.99 1.63 3d34A1 GLU 96 HG2 -0.10 0.08 0.00 -0.04 2.34 2.28 3d34A1 GLU 96 HG3 0.07 -0.08 -0.09 -0.04 2.34 2.20 3d34A1 VAL 97 H -0.08 0.16 0.19 -0.55 8.24 7.96 3d34A1 VAL 97 HA -0.12 0.19 0.97 -0.75 4.13 4.41 3d34A1 VAL 97 HB -0.15 -0.05 0.07 -0.04 2.12 1.95 3d34A1 VAL 97 HG13 -0.08 -0.01 0.04 -0.04 0.97 0.87 3d34A1 VAL 97 HG23 -0.18 0.04 0.03 -0.04 0.95 0.80 3d34A1 PHE 98 H -0.44 0.62 0.25 -0.55 8.34 8.22 3d34A1 PHE 98 HA -0.03 0.17 0.80 -0.75 4.62 4.80 3d34A1 PHE 98 HB2 -0.02 0.07 0.01 -0.04 3.15 3.17 3d34A1 PHE 98 HB3 -0.02 0.03 -0.14 -0.04 3.06 2.88 3d34A1 PHE 98 HD2 -0.01 0.04 -0.39 -0.04 7.28 6.88 3d34A1 PHE 98 HE2 -0.00 0.03 -0.35 -0.04 7.38 7.02 3d34A1 PHE 98 HZ 0.17 0.01 -0.22 -0.04 7.32 7.24 3d34A1 SER 99 H 0.14 0.30 0.22 -0.55 8.46 8.58 3d34A1 SER 99 HA 0.01 0.21 0.73 -0.75 4.49 4.68 3d34A1 SER 99 HB2 -0.06 -0.05 -0.11 -0.04 3.95 3.69 3d34A1 SER 99 HB3 0.01 -0.07 -0.01 -0.04 3.93 3.82 3d34A1 ALA 100 H 0.03 0.50 0.30 -0.55 8.40 8.69 3d34A1 ALA 100 HA 0.04 0.24 0.91 -0.75 4.34 4.78 3d34A1 ALA 100 HB3 0.02 -0.03 -0.14 -0.04 1.41 1.21 3d34A1 PRO 101 HA 0.06 -0.04 0.49 -0.51 4.44 4.43 3d34A1 PRO 101 HB2 0.05 0.09 0.11 -0.04 2.28 2.49 3d34A1 PRO 101 HB3 0.05 0.01 0.16 -0.04 2.02 2.20 3d34A1 PRO 101 HG2 0.04 0.04 0.16 -0.04 2.03 2.22 3d34A1 PRO 101 HG3 0.04 0.01 0.13 -0.04 2.03 2.16 3d34A1 PRO 101 HD2 0.04 0.08 0.33 -0.04 3.68 4.08 3d34A1 PRO 101 HD3 0.04 0.17 0.32 -0.04 3.65 4.14 3d34A1 ALA 102 H 0.08 0.00 0.17 -0.55 8.40 8.10 3d34A1 ALA 102 HA 0.12 0.25 0.08 -0.75 4.34 4.04 3d34A1 ALA 102 HB3 0.10 0.05 -0.00 -0.04 1.41 1.52 3d34A1 VAL 103 H 0.26 0.36 0.03 -0.55 8.24 8.34 3d34A1 VAL 103 HA 0.17 0.18 0.82 -0.75 4.13 4.55 3d34A1 VAL 103 HB 0.53 0.00 0.16 -0.04 2.12 2.77 3d34A1 VAL 103 HG13 0.27 -0.02 -0.11 -0.04 0.97 1.07 3d34A1 VAL 103 HG23 0.20 0.05 -0.31 -0.04 0.95 0.85 3d34A1 PRO 104 HA 0.08 0.14 0.46 -0.51 4.44 4.61 3d34A1 PRO 104 HB2 0.04 0.01 0.16 -0.04 2.28 2.46 3d34A1 PRO 104 HB3 0.05 0.00 0.08 -0.04 2.02 2.11 3d34A1 PRO 104 HG2 0.07 -0.00 0.00 -0.04 2.03 2.06 3d34A1 PRO 104 HG3 0.06 0.01 0.06 -0.04 2.03 2.11 3d34A1 PRO 104 HD2 0.11 0.08 0.24 -0.04 3.68 4.07 3d34A1 PRO 104 HD3 0.09 0.22 0.02 -0.04 3.65 3.94 3d34A1 SER 105 H 0.21 0.23 -0.57 -0.55 8.46 7.77 3d34A1 SER 105 HA 0.01 0.39 0.72 -0.75 4.49 4.85 3d34A1 SER 105 HB2 0.06 -0.02 0.12 -0.04 3.95 4.08 3d34A1 SER 105 HB3 0.07 0.08 -0.17 -0.04 3.93 3.87 3d34A1 GLY 106 H -0.00 0.21 0.13 -0.55 8.43 8.22 3d34A1 GLY 106 HA2 0.25 0.08 0.38 -0.51 4.01 4.21 3d34A1 GLY 106 HA3 0.03 0.28 0.34 -0.51 4.01 4.15 3d34A1 THR 107 H 0.20 -0.01 -0.28 -0.55 8.28 7.63 3d34A1 THR 107 HA 0.26 0.30 0.66 -0.75 4.39 4.85 3d34A1 THR 107 HB 0.11 0.05 0.06 -0.04 4.32 4.50 3d34A1 THR 107 HG23 0.17 0.00 -0.41 -0.04 1.22 0.93 3d34A1 GLY 108 H 0.25 0.13 -0.29 -0.55 8.43 7.97 3d34A1 GLY 108 HA2 0.09 0.09 0.48 -0.51 4.01 4.16 3d34A1 GLY 108 HA3 0.14 -0.00 0.31 -0.51 4.01 3.95 3d34A1 GLN 109 H 0.07 0.17 0.22 -0.55 8.47 8.39 3d34A1 GLN 109 HA 0.02 0.35 1.07 -0.75 4.36 5.04 3d34A1 GLN 109 HB2 0.03 -0.09 0.04 -0.04 2.15 2.09 3d34A1 GLN 109 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 3d34A1 GLN 109 HG2 -0.05 0.11 0.03 -0.04 2.40 2.45 3d34A1 GLN 109 HG3 -0.02 0.05 -0.16 -0.04 2.39 2.23 3d34A1 GLN 109 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 3d34A1 GLN 109 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.58 3d34A1 THR 110 H 0.09 0.63 0.40 -0.55 8.28 8.84 3d34A1 THR 110 HA 0.06 0.09 0.68 -0.75 4.39 4.47 3d34A1 THR 110 HB 0.11 0.08 -0.23 -0.04 4.32 4.23 3d34A1 THR 110 HG23 0.10 -0.00 -0.15 -0.04 1.22 1.12 3d34A1 SER 111 H 0.03 0.27 0.29 -0.55 8.46 8.50 3d34A1 SER 111 HA 0.00 0.26 0.91 -0.75 4.49 4.91 3d34A1 SER 111 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 3d34A1 SER 111 HB3 0.01 -0.02 -0.16 -0.04 3.93 3.72 3d34A1 ALA 112 H -0.03 0.53 0.41 -0.55 8.40 8.76 3d34A1 ALA 112 HA -0.00 0.10 0.62 -0.75 4.34 4.30 3d34A1 ALA 112 HB3 0.04 0.03 -0.08 -0.04 1.41 1.35 3d34A1 GLU 113 H -0.03 0.22 0.25 -0.55 8.60 8.50 3d34A1 GLU 113 HA -0.09 0.31 1.15 -0.75 4.29 4.90 3d34A1 GLU 113 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.10 3d34A1 GLU 113 HB3 -0.05 0.04 0.07 -0.04 1.99 2.01 3d34A1 GLU 113 HG2 -0.04 0.05 -0.07 -0.04 2.34 2.24 3d34A1 GLU 113 HG3 -0.03 -0.05 -0.11 -0.04 2.34 2.10 3d34A1 LEU 114 H -0.12 0.68 0.37 -0.55 8.37 8.75 3d34A1 LEU 114 HA -0.09 0.15 0.72 -0.75 4.35 4.37 3d34A1 LEU 114 HB2 -0.26 0.01 -0.04 -0.04 1.64 1.31 3d34A1 LEU 114 HB3 -0.82 0.01 -0.28 -0.04 1.64 0.50 3d34A1 LEU 114 HG -0.28 0.06 -0.17 -0.04 1.64 1.21 3d34A1 LEU 114 HD13 -0.17 0.01 -0.43 -0.04 0.93 0.29 3d34A1 LEU 114 HD23 -0.93 -0.01 -0.28 -0.04 0.89 -0.37 3d34A1 GLU 115 H 0.01 0.22 0.14 -0.55 8.60 8.42 3d34A1 GLU 115 HA -0.04 0.31 1.10 -0.75 4.29 4.91 3d34A1 GLU 115 HB2 0.00 -0.04 -0.13 -0.04 2.09 1.88 3d34A1 GLU 115 HB3 0.11 -0.02 0.01 -0.04 1.99 2.05 3d34A1 GLU 115 HG2 0.02 0.11 -0.19 -0.04 2.34 2.24 3d34A1 GLU 115 HG3 -0.05 -0.01 -0.21 -0.04 2.34 2.03 3d34A1 VAL 116 H -0.19 0.61 0.33 -0.55 8.24 8.45 3d34A1 VAL 116 HA 0.04 0.24 0.95 -0.75 4.13 4.60 3d34A1 VAL 116 HB -0.00 0.02 0.12 -0.04 2.12 2.22 3d34A1 VAL 116 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.68 3d34A1 VAL 116 HG23 -0.64 -0.01 -0.06 -0.04 0.95 0.19 3d34A1 GLN 117 H 0.11 0.62 0.10 -0.55 8.47 8.76 3d34A1 GLN 117 HA 0.33 0.17 0.54 -0.75 4.36 4.64 3d34A1 GLN 117 HB2 0.05 -0.00 0.01 -0.04 2.15 2.17 3d34A1 GLN 117 HB3 -0.12 0.09 -0.15 -0.04 2.02 1.80 3d34A1 GLN 117 HG2 -0.27 0.06 -0.09 -0.04 2.40 2.06 3d34A1 GLN 117 HG3 0.08 -0.26 -0.22 -0.04 2.39 1.95 3d34A1 GLN 117 HE21 0.01 0.07 -0.07 -0.04 6.97 6.93 3d34A1 GLN 117 HE22 0.28 -0.01 -0.13 -0.04 7.69 7.79 3d34A1 ARG 118 H 0.25 0.28 -0.07 -0.55 8.46 8.36 3d34A1 ARG 118 HA 0.04 -0.00 0.20 -0.75 4.34 3.82 3d34A1 ARG 118 HB2 -0.04 0.13 -0.10 -0.04 1.90 1.86 3d34A1 ARG 118 HB3 -0.03 0.17 -0.05 -0.04 1.80 1.85 3d34A1 ARG 118 HG2 0.08 -0.04 -0.02 -0.04 1.67 1.64 3d34A1 ARG 118 HG3 0.02 -0.11 -0.05 -0.04 1.67 1.49 3d34A1 ARG 118 HD2 -0.00 0.27 -0.12 -0.04 3.22 3.33 3d34A1 ARG 118 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 3d34A1 ARG 119 H 0.03 0.05 -0.31 -0.55 8.46 7.68 3d34A1 ARG 119 HA -0.12 0.13 0.54 -0.75 4.34 4.13 3d34A1 ARG 119 HB2 -0.03 -0.03 -0.03 -0.04 1.90 1.77 3d34A1 ARG 119 HB3 -0.36 0.07 0.01 -0.04 1.80 1.48 3d34A1 ARG 119 HG2 -0.06 0.03 0.00 -0.04 1.67 1.60 3d34A1 ARG 119 HG3 -0.02 -0.04 -0.04 -0.04 1.67 1.52 3d34A1 ARG 119 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 3d34A1 ARG 119 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.18 3d34A1 HIS 120 H 0.09 0.25 -0.50 -0.55 8.41 7.71 3d34A1 HIS 120 HA 0.05 0.14 0.44 -0.75 4.63 4.50 3d34A1 HIS 120 HB2 0.01 -0.07 0.05 -0.04 3.26 3.21 3d34A1 HIS 120 HB3 0.10 -0.04 -0.21 -0.04 3.20 3.00 3d34A1 HIS 120 HD2 0.11 -0.01 -0.39 -0.04 6.97 6.64 3d34A1 HIS 120 HE1 0.04 0.00 -0.15 -0.04 7.75 7.61 3d34A1 SER 121 H 0.06 0.15 0.02 -0.55 8.46 8.15 3d34A1 SER 121 HA 0.26 0.11 0.82 -0.75 4.49 4.93 3d34A1 SER 121 HB2 0.33 -0.19 0.13 -0.04 3.95 4.17 3d34A1 SER 121 HB3 0.25 0.11 -0.07 -0.04 3.93 4.18 3d34A1 LEU 122 H -0.05 0.55 0.09 -0.55 8.37 8.41 3d34A1 LEU 122 HA -0.06 0.32 0.85 -0.75 4.35 4.70 3d34A1 LEU 122 HB2 -0.74 0.03 -0.15 -0.04 1.64 0.75 3d34A1 LEU 122 HB3 -0.25 -0.08 -0.17 -0.04 1.64 1.09 3d34A1 LEU 122 HG -0.07 -0.08 0.00 -0.04 1.64 1.45 3d34A1 LEU 122 HD13 -0.01 0.02 -0.27 -0.04 0.93 0.62 3d34A1 LEU 122 HD23 -0.03 0.02 -0.25 -0.04 0.89 0.60 3d34A1 VAL 123 H -0.02 0.53 0.25 -0.55 8.24 8.45 3d34A1 VAL 123 HA 0.20 0.35 1.08 -0.75 4.13 5.01 3d34A1 VAL 123 HB 0.09 -0.02 0.02 -0.04 2.12 2.17 3d34A1 VAL 123 HG13 0.39 -0.01 -0.24 -0.04 0.97 1.07 3d34A1 VAL 123 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.60 3d34A1 SER 124 H 0.41 0.56 0.35 -0.55 8.46 9.23 3d34A1 SER 124 HA 0.21 0.27 0.83 -0.75 4.49 5.04 3d34A1 SER 124 HB2 0.25 -0.00 0.08 -0.04 3.95 4.24 3d34A1 SER 124 HB3 0.16 0.07 0.19 -0.04 3.93 4.30 3d34A1 PHE 125 H 0.10 0.52 0.39 -0.55 8.34 8.79 3d34A1 PHE 125 HA 0.01 0.19 0.72 -0.75 4.62 4.79 3d34A1 PHE 125 HB2 0.03 0.07 -0.13 -0.04 3.15 3.08 3d34A1 PHE 125 HB3 0.20 0.03 -0.29 -0.04 3.06 2.96 3d34A1 PHE 125 HD2 0.15 0.04 -0.43 -0.04 7.28 7.01 3d34A1 PHE 125 HE2 0.11 0.04 -0.30 -0.04 7.38 7.19 3d34A1 PHE 125 HZ 0.22 0.04 -0.28 -0.04 7.32 7.26 3d34A1 VAL 126 H 0.21 0.65 0.37 -0.55 8.24 8.92 3d34A1 VAL 126 HA -0.01 0.29 0.94 -0.75 4.13 4.60 3d34A1 VAL 126 HB 0.03 -0.04 0.01 -0.04 2.12 2.08 3d34A1 VAL 126 HG13 -0.13 0.01 -0.21 -0.04 0.97 0.59 3d34A1 VAL 126 HG23 -0.47 -0.02 -0.27 -0.04 0.95 0.14 3d34A1 VAL 127 H 0.21 0.63 0.26 -0.55 8.24 8.78 3d34A1 VAL 127 HA 0.21 0.24 0.74 -0.75 4.13 4.56 3d34A1 VAL 127 HB -0.01 -0.07 -0.04 -0.04 2.12 1.97 3d34A1 VAL 127 HG13 -0.04 0.08 -0.17 -0.04 0.97 0.80 3d34A1 VAL 127 HG23 -0.38 -0.03 -0.31 -0.04 0.95 0.19 3d34A1 ARG 128 H -0.06 0.16 0.09 -0.55 8.46 8.09 3d34A1 ARG 128 HA 0.12 0.12 0.79 -0.75 4.34 4.61 3d34A1 ARG 128 HB2 -0.42 0.01 0.02 -0.04 1.90 1.46 3d34A1 ARG 128 HB3 -0.32 -0.14 0.10 -0.04 1.80 1.40 3d34A1 ARG 128 HG2 -0.07 -0.03 -0.59 -0.04 1.67 0.93 3d34A1 ARG 128 HG3 -0.07 0.22 0.03 -0.04 1.67 1.82 3d34A1 ARG 128 HD2 -0.20 0.05 -0.38 -0.04 3.22 2.65 3d34A1 ARG 128 HD3 -0.27 -0.17 -0.15 -0.04 3.22 2.58 3d34A1 ILE 129 H 0.12 0.62 0.32 -0.55 8.25 8.75 3d34A1 ILE 129 HA -0.38 0.09 0.63 -0.75 4.18 3.76 3d34A1 ILE 129 HB 0.11 -0.02 0.01 -0.04 1.89 1.95 3d34A1 ILE 129 HG12 -0.47 0.04 -0.10 -0.04 1.49 0.92 3d34A1 ILE 129 HG13 0.18 -0.09 -0.17 -0.04 1.21 1.09 3d34A1 ILE 129 HG23 -0.54 0.03 -0.19 -0.04 0.93 0.20 3d34A1 ILE 129 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 3d34A1 VAL 130 H -0.10 0.67 0.29 -0.55 8.24 8.55 3d34A1 VAL 130 HA -0.03 0.10 0.90 -0.75 4.13 4.34 3d34A1 VAL 130 HB -0.02 0.00 -0.23 -0.04 2.12 1.83 3d34A1 VAL 130 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.65 3d34A1 VAL 130 HG23 -0.02 0.00 -0.35 -0.04 0.95 0.54 3d34A1 PRO 131 HA -0.06 0.03 0.41 -0.51 4.44 4.31 3d34A1 PRO 131 HB2 -0.06 0.15 0.03 -0.04 2.28 2.35 3d34A1 PRO 131 HB3 -0.07 -0.03 0.06 -0.04 2.02 1.93 3d34A1 PRO 131 HG2 0.04 -0.07 -0.18 -0.04 2.03 1.77 3d34A1 PRO 131 HG3 -0.06 0.06 -0.04 -0.04 2.03 1.94 3d34A1 PRO 131 HD2 -0.12 0.01 0.33 -0.04 3.68 3.86 3d34A1 PRO 131 HD3 -0.13 0.21 -0.16 -0.04 3.65 3.53 3d34A1 SER 132 H -0.14 0.27 0.26 -0.55 8.46 8.30 3d34A1 SER 132 HA -0.45 0.11 0.54 -0.75 4.49 3.94 3d34A1 SER 132 HB2 -0.66 -0.15 0.16 -0.04 3.95 3.27 3d34A1 SER 132 HB3 0.04 0.16 -0.23 -0.04 3.93 3.86 3d34A1 PRO 133 HA -0.30 0.11 0.48 -0.51 4.44 4.22 3d34A1 PRO 133 HB2 -0.50 -0.03 0.07 -0.04 2.28 1.78 3d34A1 PRO 133 HB3 -0.25 -0.19 -0.00 -0.04 2.02 1.54 3d34A1 PRO 133 HG2 -0.51 0.16 -0.27 -0.04 2.03 1.37 3d34A1 PRO 133 HG3 -0.43 0.06 -0.05 -0.04 2.03 1.57 3d34A1 PRO 133 HD2 -3.18 -0.01 0.06 -0.04 3.68 0.51 3d34A1 PRO 133 HD3 -1.11 0.29 0.01 -0.04 3.65 2.80 3d34A1 ASP 134 H -0.81 0.08 -0.03 -0.55 8.40 7.10 3d34A1 ASP 134 HA -0.04 0.39 0.31 -0.75 4.63 4.54 3d34A1 ASP 134 HB2 0.10 -0.10 0.17 -0.04 2.71 2.83 3d34A1 ASP 134 HB3 -0.01 0.18 -0.11 -0.04 2.70 2.72 3d34A1 TRP 135 H -0.09 0.23 0.09 -0.55 7.97 7.66 3d34A1 TRP 135 HA 0.03 0.32 1.14 -0.75 4.62 5.36 3d34A1 TRP 135 HB2 0.03 0.06 0.12 -0.04 3.23 3.39 3d34A1 TRP 135 HB3 -0.03 0.04 0.13 -0.04 3.23 3.33 3d34A1 TRP 135 HD1 0.02 0.00 -0.38 -0.04 7.22 6.83 3d34A1 TRP 135 HE1 0.00 0.08 -0.04 -0.04 10.20 10.19 3d34A1 TRP 135 HE3 0.17 0.07 -0.01 -0.04 7.59 7.79 3d34A1 TRP 135 HZ2 -0.04 0.13 -0.16 -0.04 7.44 7.32 3d34A1 TRP 135 HZ3 -1.20 0.01 -0.03 -0.04 7.13 5.87 3d34A1 TRP 135 HH2 -0.32 -0.01 -0.18 -0.04 7.19 6.64 3d34A1 PHE 136 H -0.13 0.53 0.46 -0.55 8.34 8.65 3d34A1 PHE 136 HA 0.12 0.10 0.84 -0.75 4.62 4.92 3d34A1 PHE 136 HB2 -0.05 0.07 0.03 -0.04 3.15 3.16 3d34A1 PHE 136 HB3 -0.03 0.04 -0.29 -0.04 3.06 2.73 3d34A1 PHE 136 HD2 -0.24 0.14 -0.29 -0.04 7.28 6.84 3d34A1 PHE 136 HE2 -1.29 -0.03 -0.33 -0.04 7.38 5.69 3d34A1 PHE 136 HZ -0.50 -0.04 -0.24 -0.04 7.32 6.50 3d34A1 VAL 137 H 0.33 0.62 0.36 -0.55 8.24 9.01 3d34A1 VAL 137 HA 0.03 0.26 0.84 -0.75 4.13 4.51 3d34A1 VAL 137 HB 0.21 -0.06 -0.03 -0.04 2.12 2.20 3d34A1 VAL 137 HG13 0.27 0.03 -0.39 -0.04 0.97 0.83 3d34A1 VAL 137 HG23 0.32 0.02 -0.18 -0.04 0.95 1.07 3d34A1 GLY 138 H 0.09 0.31 0.17 -0.55 8.43 8.45 3d34A1 GLY 138 HA2 -0.57 -0.01 0.19 -0.51 4.01 3.11 3d34A1 GLY 138 HA3 -0.17 0.22 0.59 -0.51 4.01 4.14 3d34A1 VAL 139 H -0.51 0.40 0.26 -0.55 8.24 7.84 3d34A1 VAL 139 HA 0.08 0.19 0.85 -0.75 4.13 4.49 3d34A1 VAL 139 HB -0.12 -0.07 -0.02 -0.04 2.12 1.86 3d34A1 VAL 139 HG13 0.07 0.01 -0.20 -0.04 0.97 0.80 3d34A1 VAL 139 HG23 0.11 0.01 -0.25 -0.04 0.95 0.78 3d34A1 ASP 140 H -0.22 0.25 0.07 -0.55 8.40 7.95 3d34A1 ASP 140 HA -0.41 0.06 1.02 -0.75 4.63 4.54 3d34A1 ASP 140 HB2 -1.99 0.01 -0.06 -0.04 2.71 0.63 3d34A1 ASP 140 HB3 -0.81 -0.02 0.15 -0.04 2.70 1.97 3d34A1 SER 141 H 0.04 0.11 0.05 -0.55 8.46 8.11 3d34A1 SER 141 HA 0.03 -0.01 0.18 -0.75 4.49 3.94 3d34A1 SER 141 HB2 -0.07 0.15 -0.07 -0.04 3.95 3.92 3d34A1 SER 141 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.94 3d34A1 LEU 142 H 0.04 0.55 0.07 -0.55 8.37 8.48 3d34A1 LEU 142 HA 0.00 0.10 0.54 -0.75 4.35 4.24 3d34A1 LEU 142 HB2 0.06 -0.02 -0.02 -0.04 1.64 1.62 3d34A1 LEU 142 HB3 0.06 -0.02 0.11 -0.04 1.64 1.75 3d34A1 LEU 142 HG 0.01 0.04 -0.40 -0.04 1.64 1.25 3d34A1 LEU 142 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 3d34A1 LEU 142 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 3d34A1 ASP 143 H -0.00 0.19 0.19 -0.55 8.40 8.23 3d34A1 ASP 143 HA 0.00 0.13 0.67 -0.75 4.63 4.68 3d34A1 ASP 143 HB2 -0.01 0.04 0.09 -0.04 2.71 2.78 3d34A1 ASP 143 HB3 0.00 0.03 0.19 -0.04 2.70 2.89 3d34A1 LEU 144 H 0.07 0.74 0.33 -0.55 8.37 8.97 3d34A1 LEU 144 HA 0.06 0.12 0.55 -0.75 4.35 4.33 3d34A1 LEU 144 HB2 0.04 0.07 0.05 -0.04 1.64 1.75 3d34A1 LEU 144 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.50 3d34A1 LEU 144 HG -0.16 0.06 -0.15 -0.04 1.64 1.35 3d34A1 LEU 144 HD13 -1.01 -0.01 -0.19 -0.04 0.93 -0.32 3d34A1 LEU 144 HD23 -0.21 0.01 -0.20 -0.04 0.89 0.44 3d34A1 CYS 145 H 0.14 0.06 -0.14 -0.55 8.50 8.02 3d34A1 CYS 145 HA -0.13 0.15 0.76 -0.75 4.58 4.61 3d34A1 CYS 145 HB2 -0.33 -0.02 -0.03 -0.04 2.97 2.56 3d34A1 CYS 145 HB3 -0.12 -0.02 0.02 -0.04 2.97 2.81 3d34A1 ASP 146 H -0.22 0.73 0.06 -0.55 8.40 8.42 3d34A1 ASP 146 HA -0.06 0.15 0.70 -0.75 4.63 4.66 3d34A1 ASP 146 HB2 -0.00 0.08 -0.19 -0.04 2.71 2.56 3d34A1 ASP 146 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 3d34A1 GLY 147 H -0.12 0.24 -0.03 -0.55 8.43 7.98 3d34A1 GLY 147 HA2 -0.10 0.28 0.43 -0.51 4.01 4.11 3d34A1 GLY 147 HA3 -0.09 0.04 0.56 -0.51 4.01 4.01 3d34A1 ASP 148 H -0.11 0.22 0.25 -0.55 8.40 8.21 3d34A1 ASP 148 HA -0.21 0.06 0.56 -0.75 4.63 4.28 3d34A1 ASP 148 HB2 -0.09 0.00 0.11 -0.04 2.71 2.69 3d34A1 ASP 148 HB3 -0.09 0.04 -0.04 -0.04 2.70 2.57 3d34A1 ARG 149 H -0.18 0.44 -0.13 -0.55 8.46 8.04 3d34A1 ARG 149 HA -0.12 0.17 0.91 -0.75 4.34 4.54 3d34A1 ARG 149 HB2 -0.05 0.10 0.05 -0.04 1.90 1.95 3d34A1 ARG 149 HB3 -0.00 0.08 0.03 -0.04 1.80 1.87 3d34A1 ARG 149 HG2 -0.02 0.03 -0.03 -0.04 1.67 1.61 3d34A1 ARG 149 HG3 -0.06 -0.15 -0.14 -0.04 1.67 1.28 3d34A1 ARG 149 HD2 -0.03 0.03 0.04 -0.04 3.22 3.22 3d34A1 ARG 149 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 3d34A1 TRP 150 H 0.14 0.17 0.13 -0.55 7.97 7.86 3d34A1 TRP 150 HA 0.08 0.12 0.78 -0.75 4.62 4.85 3d34A1 TRP 150 HB2 0.03 -0.03 0.05 -0.04 3.23 3.23 3d34A1 TRP 150 HB3 0.17 0.13 -0.07 -0.04 3.23 3.41 3d34A1 TRP 150 HD1 0.01 -0.02 -0.08 -0.04 7.22 7.10 3d34A1 TRP 150 HE1 0.02 0.56 -0.06 -0.04 10.20 10.67 3d34A1 TRP 150 HE3 0.13 0.20 -0.31 -0.04 7.59 7.57 3d34A1 TRP 150 HZ2 0.01 -0.08 -0.29 -0.04 7.44 7.05 3d34A1 TRP 150 HZ3 0.01 -0.04 -0.21 -0.04 7.13 6.85 3d34A1 TRP 150 HH2 0.01 0.05 -0.61 -0.04 7.19 6.60 3d34A1 ARG 151 H 0.40 0.71 0.23 -0.55 8.46 9.25 3d34A1 ARG 151 HA 0.15 -0.02 0.48 -0.75 4.34 4.19 3d34A1 ARG 151 HB2 0.21 0.01 0.07 -0.04 1.90 2.15 3d34A1 ARG 151 HB3 0.14 0.01 0.01 -0.04 1.80 1.92 3d34A1 ARG 151 HG2 0.08 -0.07 -0.05 -0.04 1.67 1.59 3d34A1 ARG 151 HG3 0.12 0.05 -0.19 -0.04 1.67 1.60 3d34A1 ARG 151 HD2 0.05 0.05 -0.12 -0.04 3.22 3.16 3d34A1 ARG 151 HD3 0.08 -0.00 0.02 -0.04 3.22 3.28 3d34A1 GLU 152 H 0.11 0.10 0.22 -0.55 8.60 8.48 3d34A1 GLU 152 HA 0.07 0.10 0.52 -0.75 4.29 4.22 3d34A1 GLU 152 HB2 0.06 -0.03 0.16 -0.04 2.09 2.24 3d34A1 GLU 152 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 3d34A1 GLU 152 HG2 0.06 0.01 0.12 -0.04 2.34 2.50 3d34A1 GLU 152 HG3 0.04 -0.02 0.07 -0.04 2.34 2.38 3d34A1 GLN 153 H 0.11 0.16 0.01 -0.55 8.47 8.20 3d34A1 GLN 153 HA 0.15 0.35 0.67 -0.75 4.36 4.77 3d34A1 GLN 153 HB2 0.06 0.01 0.08 -0.04 2.15 2.26 3d34A1 GLN 153 HB3 0.06 0.06 -0.13 -0.04 2.02 1.97 3d34A1 GLN 153 HG2 0.06 -0.11 -0.06 -0.04 2.40 2.24 3d34A1 GLN 153 HG3 0.05 0.00 -0.22 -0.04 2.39 2.18 3d34A1 GLN 153 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.89 3d34A1 GLN 153 HE22 0.04 -0.01 -0.10 -0.04 7.69 7.57 3d34A1 ALA 154 H 0.08 0.54 0.28 -0.55 8.40 8.76 3d34A1 ALA 154 HA 0.06 0.09 0.64 -0.75 4.34 4.37 3d34A1 ALA 154 HB3 0.05 0.02 -0.06 -0.04 1.41 1.37 3d34A1 ALA 155 H 0.05 0.26 0.18 -0.55 8.40 8.35 3d34A1 ALA 155 HA 0.06 0.35 1.13 -0.75 4.34 5.12 3d34A1 ALA 155 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 3d34A1 LEU 156 H 0.08 0.60 0.34 -0.55 8.37 8.84 3d34A1 LEU 156 HA 0.08 0.16 0.98 -0.75 4.35 4.81 3d34A1 LEU 156 HB2 0.14 -0.06 -0.01 -0.04 1.64 1.66 3d34A1 LEU 156 HB3 0.12 0.14 -0.03 -0.04 1.64 1.83 3d34A1 LEU 156 HG 0.09 -0.08 -0.42 -0.04 1.64 1.19 3d34A1 LEU 156 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 3d34A1 LEU 156 HD23 0.08 0.04 0.06 -0.04 0.89 1.03 3d34A1 ASP 157 H 0.08 0.15 0.20 -0.55 8.40 8.29 3d34A1 ASP 157 HA -0.03 0.15 0.82 -0.75 4.63 4.82 3d34A1 ASP 157 HB2 0.11 -0.03 0.15 -0.04 2.71 2.90 3d34A1 ASP 157 HB3 -0.15 0.07 0.09 -0.04 2.70 2.68 3d34A1 LEU 158 H -0.14 0.74 0.33 -0.55 8.37 8.75 3d34A1 LEU 158 HA 0.08 0.19 0.98 -0.75 4.35 4.85 3d34A1 LEU 158 HB2 0.02 -0.06 -0.11 -0.04 1.64 1.44 3d34A1 LEU 158 HB3 0.13 -0.01 -0.03 -0.04 1.64 1.69 3d34A1 LEU 158 HG 0.10 0.03 -0.38 -0.04 1.64 1.36 3d34A1 LEU 158 HD13 0.40 -0.03 -0.29 -0.04 0.93 0.96 3d34A1 LEU 158 HD23 0.18 0.05 -0.23 -0.04 0.89 0.85 3d34A1 TYR 159 H 0.24 0.22 0.24 -0.55 8.29 8.44 3d34A1 TYR 159 HA -0.03 0.15 0.93 -0.75 4.56 4.85 3d34A1 TYR 159 HB2 -0.07 -0.06 0.07 -0.04 3.06 2.97 3d34A1 TYR 159 HB3 -0.18 0.18 0.14 -0.04 2.98 3.08 3d34A1 TYR 159 HD2 0.02 0.04 -0.07 -0.04 7.15 7.10 3d34A1 TYR 159 HE2 0.03 0.14 -0.25 -0.04 6.85 6.73 3d34A1 PRO 160 HA -0.19 0.18 0.60 -0.51 4.44 4.52 3d34A1 PRO 160 HB2 -0.68 0.01 0.03 -0.04 2.28 1.59 3d34A1 PRO 160 HB3 -0.63 0.02 0.08 -0.04 2.02 1.45 3d34A1 PRO 160 HG2 -0.65 0.11 0.17 -0.04 2.03 1.61 3d34A1 PRO 160 HG3 -1.54 0.07 0.06 -0.04 2.03 0.58 3d34A1 PRO 160 HD2 -0.10 0.13 0.29 -0.04 3.68 3.95 3d34A1 PRO 160 HD3 -0.31 0.12 0.21 -0.04 3.65 3.63 3d34A1 TYR 161 H -0.35 0.63 0.52 -0.55 8.29 8.53 3d34A1 TYR 161 HA -0.32 0.11 1.05 -0.75 4.56 4.65 3d34A1 TYR 161 HB2 -1.52 0.05 0.01 -0.04 3.06 1.56 3d34A1 TYR 161 HB3 -0.79 -0.03 -0.09 -0.04 2.98 2.02 3d34A1 TYR 161 HD2 -0.12 0.07 -0.21 -0.04 7.15 6.85 3d34A1 TYR 161 HE2 0.14 -0.05 -0.04 -0.04 6.85 6.86 3d34A1 ASP 162 H -0.06 0.88 0.38 -0.55 8.40 9.05 3d34A1 ASP 162 HA 0.25 0.19 0.95 -0.75 4.63 5.27 3d34A1 ASP 162 HB2 -0.10 0.05 -0.03 -0.04 2.71 2.58 3d34A1 ASP 162 HB3 0.04 -0.01 0.16 -0.04 2.70 2.85 3d34A1 ALA 163 H 0.35 0.70 0.31 -0.55 8.40 9.22 3d34A1 ALA 163 HA 0.37 0.03 0.39 -0.75 4.34 4.39 3d34A1 ALA 163 HB3 0.19 -0.02 0.10 -0.04 1.41 1.64 3d34A1 GLY 164 H 0.18 0.06 -0.24 -0.55 8.43 7.88 3d34A1 GLY 164 HA2 0.11 0.02 0.16 -0.51 4.01 3.79 3d34A1 GLY 164 HA3 0.11 0.31 0.23 -0.51 4.01 4.15 3d34A1 THR 165 H 0.10 -0.02 -0.12 -0.55 8.28 7.69 3d34A1 THR 165 HA 0.06 0.26 1.02 -0.75 4.39 4.97 3d34A1 THR 165 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 3d34A1 THR 165 HG23 0.07 0.03 -0.16 -0.04 1.22 1.12 3d34A1 ASP 166 H 0.06 0.08 0.06 -0.55 8.40 8.05 3d34A1 ASP 166 HA -0.01 0.22 0.93 -0.75 4.63 5.02 3d34A1 ASP 166 HB2 -0.03 0.03 -0.13 -0.04 2.71 2.54 3d34A1 ASP 166 HB3 -0.05 -0.01 -0.12 -0.04 2.70 2.48 3d34A1 SER 167 H 0.06 0.68 0.10 -0.55 8.46 8.75 3d34A1 SER 167 HA 0.03 0.17 0.66 -0.75 4.49 4.59 3d34A1 SER 167 HB2 0.28 0.06 -0.06 -0.04 3.95 4.19 3d34A1 SER 167 HB3 -0.04 -0.03 0.09 -0.04 3.93 3.91 3d34A1 GLY 168 H -0.08 0.02 -0.33 -0.55 8.43 7.49 3d34A1 GLY 168 HA2 -0.33 0.02 0.37 -0.51 4.01 3.56 3d34A1 GLY 168 HA3 -0.19 0.11 0.23 -0.51 4.01 3.65 3d34A1 PHE 169 H -0.22 0.07 0.18 -0.55 8.34 7.82 3d34A1 PHE 169 HA 0.09 0.21 0.69 -0.75 4.62 4.86 3d34A1 PHE 169 HB2 -0.33 -0.01 0.01 -0.04 3.15 2.78 3d34A1 PHE 169 HB3 -0.41 -0.07 -0.05 -0.04 3.06 2.49 3d34A1 PHE 169 HD2 -0.17 -0.01 -0.00 -0.04 7.28 7.06 3d34A1 PHE 169 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.34 3d34A1 PHE 169 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.33 3d34A1 THR 170 H -0.02 0.06 0.00 -0.55 8.28 7.78 3d34A1 THR 170 HA 0.11 0.20 1.06 -0.75 4.39 5.00 3d34A1 THR 170 HB 0.02 0.06 0.11 -0.04 4.32 4.48 3d34A1 THR 170 HG23 0.03 0.08 -0.18 -0.04 1.22 1.11 3d34A1 PHE 171 H -0.19 0.23 0.17 -0.55 8.34 8.00 3d34A1 PHE 171 HA -0.32 0.05 0.36 -0.75 4.62 3.97 3d34A1 PHE 171 HB2 0.03 -0.07 0.14 -0.04 3.15 3.21 3d34A1 PHE 171 HB3 0.04 0.19 0.01 -0.04 3.06 3.26 3d34A1 PHE 171 HD2 0.13 0.13 0.14 -0.04 7.28 7.64 3d34A1 PHE 171 HE2 -0.05 0.11 -0.02 -0.04 7.38 7.38 3d34A1 PHE 171 HZ -0.58 0.01 -0.05 -0.04 7.32 6.65 3d34A1 SER 172 H 0.09 0.01 -0.24 -0.55 8.46 7.78 3d34A1 SER 172 HA -0.04 0.26 0.68 -0.75 4.49 4.64 3d34A1 SER 172 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 3d34A1 SER 172 HB3 0.02 0.06 0.00 -0.04 3.93 3.97 3d34A1 SER 173 H -0.11 0.39 -0.46 -0.55 8.46 7.74 3d34A1 SER 173 HA -0.05 0.03 0.40 -0.75 4.49 4.12 3d34A1 SER 173 HB2 -0.17 0.10 0.05 -0.04 3.95 3.90 3d34A1 SER 173 HB3 -0.12 0.11 0.06 -0.04 3.93 3.94 3d34A1 PRO 174 HA -0.05 0.09 0.50 -0.51 4.44 4.47 3d34A1 PRO 174 HB2 -0.01 0.04 0.02 -0.04 2.28 2.28 3d34A1 PRO 174 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 3d34A1 PRO 174 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.04 3d34A1 PRO 174 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 3d34A1 PRO 174 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 3d34A1 PRO 174 HD3 -0.03 0.16 0.24 -0.04 3.65 3.98 3d34A1 ASN 175 H -0.03 0.07 0.15 -0.55 8.53 8.17 3d34A1 ASN 175 HA -0.03 0.07 0.35 -0.75 4.76 4.40 3d34A1 ASN 175 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.91 3d34A1 ASN 175 HB3 -0.02 -0.06 -0.03 -0.04 2.79 2.64 3d34A1 ASN 175 HD21 -0.04 0.07 0.02 -0.04 7.03 7.04 3d34A1 ASN 175 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.62 3d34A1 PHE 176 H 0.03 0.15 0.04 -0.55 8.34 8.01 3d34A1 PHE 176 HA -0.06 0.07 0.54 -0.75 4.62 4.42 3d34A1 PHE 176 HB2 -0.10 0.18 -0.21 -0.04 3.15 2.98 3d34A1 PHE 176 HB3 -0.14 -0.15 0.00 -0.04 3.06 2.73 3d34A1 PHE 176 HD2 -0.08 -0.03 -0.05 -0.04 7.28 7.08 3d34A1 PHE 176 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.28 3d34A1 PHE 176 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 3d34A1 ALA 177 H -0.33 0.12 0.08 -0.55 8.40 7.73 3d34A1 ALA 177 HA -0.11 0.17 0.56 -0.75 4.34 4.20 3d34A1 ALA 177 HB3 -0.17 0.01 0.03 -0.04 1.41 1.25 3d34A1 THR 178 H -0.05 0.65 0.15 -0.55 8.28 8.48 3d34A1 THR 178 HA -0.02 0.07 0.50 -0.75 4.39 4.19 3d34A1 THR 178 HB 0.03 0.04 -0.00 -0.04 4.32 4.34 3d34A1 THR 178 HG23 0.06 0.07 -0.20 -0.04 1.22 1.12 3d34A1 ILE 179 H -0.05 0.25 0.03 -0.55 8.25 7.94 3d34A1 ILE 179 HA -0.02 0.03 0.78 -0.75 4.18 4.22 3d34A1 ILE 179 HB -0.07 0.02 0.07 -0.04 1.89 1.86 3d34A1 ILE 179 HG12 -0.07 0.03 -0.23 -0.04 1.49 1.17 3d34A1 ILE 179 HG13 -0.14 -0.02 -0.66 -0.04 1.21 0.35 3d34A1 ILE 179 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3d34A1 ILE 179 HD13 -0.11 -0.01 -0.07 -0.04 0.88 0.64 3d34A1 PRO 180 HA 0.00 0.01 0.38 -0.51 4.44 4.32 3d34A1 PRO 180 HB2 0.03 0.10 0.03 -0.04 2.28 2.40 3d34A1 PRO 180 HB3 0.01 -0.03 0.09 -0.04 2.02 2.06 3d34A1 PRO 180 HG2 0.05 0.08 -0.05 -0.04 2.03 2.08 3d34A1 PRO 180 HG3 0.04 -0.00 0.05 -0.04 2.03 2.07 3d34A1 PRO 180 HD2 0.03 0.11 0.35 -0.04 3.68 4.13 3d34A1 PRO 180 HD3 0.02 0.04 0.15 -0.04 3.65 3.82 3d34A1 GLN 181 H 0.02 -0.01 0.15 -0.55 8.47 8.08 3d34A1 GLN 181 HA 0.08 0.19 0.48 -0.75 4.36 4.35 3d34A1 GLN 181 HB2 0.03 -0.07 0.20 -0.04 2.15 2.27 3d34A1 GLN 181 HB3 0.07 -0.10 0.09 -0.04 2.02 2.04 3d34A1 GLN 181 HG2 0.27 0.34 -0.01 -0.04 2.40 2.95 3d34A1 GLN 181 HG3 0.11 0.02 0.12 -0.04 2.39 2.59 3d34A1 GLN 181 HE21 0.13 0.06 -0.01 -0.04 6.97 7.10 3d34A1 GLN 181 HE22 0.25 0.09 0.03 -0.04 7.69 8.02 3d34A1 ASP 182 H 0.12 0.62 0.35 -0.55 8.40 8.94 3d34A1 ASP 182 HA 0.12 0.12 0.80 -0.75 4.63 4.92 3d34A1 ASP 182 HB2 0.08 -0.05 0.12 -0.04 2.71 2.82 3d34A1 ASP 182 HB3 0.04 -0.02 0.12 -0.04 2.70 2.80 3d34A1 THR 183 H -0.10 0.07 0.05 -0.55 8.28 7.74 3d34A1 THR 183 HA -0.27 0.11 0.46 -0.75 4.39 3.95 3d34A1 THR 183 HB -0.21 -0.11 -0.33 -0.04 4.32 3.64 3d34A1 THR 183 HG23 -0.97 0.02 -0.26 -0.04 1.22 -0.03 3d34A1 VAL 184 H 0.04 0.45 0.19 -0.55 8.24 8.36 3d34A1 VAL 184 HA 0.18 0.35 0.53 -0.75 4.13 4.45 3d34A1 VAL 184 HB 0.25 -0.04 0.16 -0.04 2.12 2.45 3d34A1 VAL 184 HG13 0.45 -0.02 -0.27 -0.04 0.97 1.10 3d34A1 VAL 184 HG23 0.30 0.01 0.03 -0.04 0.95 1.26 3d34A1 THR 185 H 0.14 0.53 0.36 -0.55 8.28 8.76 3d34A1 THR 185 HA 0.10 0.08 0.88 -0.75 4.39 4.70 3d34A1 THR 185 HB -0.01 0.07 0.06 -0.04 4.32 4.41 3d34A1 THR 185 HG23 0.03 0.04 -0.24 -0.04 1.22 1.01 3d34A1 GLU 186 H -0.03 0.11 0.16 -0.55 8.60 8.30 3d34A1 GLU 186 HA -0.91 0.11 0.76 -0.75 4.29 3.49 3d34A1 GLU 186 HB2 -0.35 -0.06 0.09 -0.04 2.09 1.73 3d34A1 GLU 186 HB3 -0.19 -0.05 0.10 -0.04 1.99 1.80 3d34A1 GLU 186 HG2 -0.37 0.11 -0.36 -0.04 2.34 1.68 3d34A1 GLU 186 HG3 -0.76 0.11 0.06 -0.04 2.34 1.71 3d34A1 ILE 187 H -0.55 0.73 0.34 -0.55 8.25 8.22 3d34A1 ILE 187 HA -0.25 0.17 0.86 -0.75 4.18 4.21 3d34A1 ILE 187 HB -0.56 0.02 0.04 -0.04 1.89 1.35 3d34A1 ILE 187 HG12 -0.41 0.02 -0.08 -0.04 1.49 0.98 3d34A1 ILE 187 HG13 -0.41 -0.09 -0.28 -0.04 1.21 0.40 3d34A1 ILE 187 HG23 -0.34 0.01 -0.14 -0.04 0.93 0.41 3d34A1 ILE 187 HD13 -1.00 -0.03 -0.20 -0.04 0.88 -0.39 3d34A1 THR 188 H -0.12 0.79 0.34 -0.55 8.28 8.74 3d34A1 THR 188 HA -0.11 0.21 1.02 -0.75 4.39 4.76 3d34A1 THR 188 HB -0.06 -0.08 0.19 -0.04 4.32 4.33 3d34A1 THR 188 HG23 -0.14 0.03 -0.17 -0.04 1.22 0.90 3d34A1 SER 189 H 0.02 0.06 0.18 -0.55 8.46 8.17 3d34A1 SER 189 HA 0.24 0.44 0.50 -0.75 4.49 4.91 3d34A1 SER 189 HB2 0.14 0.15 0.03 -0.04 3.95 4.23 3d34A1 SER 189 HB3 0.08 -0.07 -0.06 -0.04 3.93 3.84 3d34A1 SER 190 H 0.06 -0.08 -0.36 -0.55 8.46 7.54 3d34A1 SER 190 HA 0.28 0.22 0.80 -0.75 4.49 5.05 3d34A1 SER 190 HB2 0.08 -0.03 0.04 -0.04 3.95 4.01 3d34A1 SER 190 HB3 0.07 0.11 -0.07 -0.04 3.93 4.00 3d34A1 SER 191 H 0.03 0.15 -0.22 -0.55 8.46 7.88 3d34A1 SER 191 HA -0.07 -0.04 0.28 -0.75 4.49 3.91 3d34A1 SER 191 HB2 -0.03 0.10 -0.27 -0.04 3.95 3.71 3d34A1 SER 191 HB3 -0.03 -0.06 -0.05 -0.04 3.93 3.75 3d34A1 PRO 192 HA -0.07 0.06 0.33 -0.51 4.44 4.25 3d34A1 PRO 192 HB2 -0.01 -0.10 0.05 -0.04 2.28 2.19 3d34A1 PRO 192 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 3d34A1 PRO 192 HG2 -0.05 0.01 -0.04 -0.04 2.03 1.91 3d34A1 PRO 192 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 3d34A1 PRO 192 HD2 -0.13 0.15 0.31 -0.04 3.68 3.97 3d34A1 PRO 192 HD3 -0.09 0.09 0.26 -0.04 3.65 3.87 3d34A1 SER 193 H -0.20 0.08 0.08 -0.55 8.46 7.87 3d34A1 SER 193 HA -1.27 0.34 0.86 -0.75 4.49 3.67 3d34A1 SER 193 HB2 -0.64 -0.01 0.16 -0.04 3.95 3.42 3d34A1 SER 193 HB3 -0.39 0.30 -0.03 -0.04 3.93 3.77 3d34A1 HIS 194 H -0.17 0.04 -0.07 -0.55 8.41 7.66 3d34A1 HIS 194 HA -0.30 0.12 0.50 -0.75 4.63 4.20 3d34A1 HIS 194 HB2 -0.52 0.03 0.11 -0.04 3.26 2.85 3d34A1 HIS 194 HB3 -0.30 -0.02 0.10 -0.04 3.20 2.93 3d34A1 HIS 194 HD2 -1.61 0.04 0.02 -0.04 6.97 5.38 3d34A1 HIS 194 HE1 -0.14 0.06 -0.03 -0.04 7.75 7.60 3d34A1 PRO 195 HA 0.12 0.14 0.39 -0.51 4.44 4.58 3d34A1 PRO 195 HB2 -0.11 -0.05 0.07 -0.04 2.28 2.15 3d34A1 PRO 195 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 3d34A1 PRO 195 HG2 -0.25 0.01 0.10 -0.04 2.03 1.85 3d34A1 PRO 195 HG3 -0.13 0.09 0.13 -0.04 2.03 2.08 3d34A1 PRO 195 HD2 -1.18 0.03 0.22 -0.04 3.68 2.70 3d34A1 PRO 195 HD3 -0.41 0.18 0.28 -0.04 3.65 3.66 3d34A1 ALA 196 H 0.71 -0.02 -0.33 -0.55 8.40 8.22 3d34A1 ALA 196 HA 0.09 0.26 0.69 -0.75 4.34 4.62 3d34A1 ALA 196 HB3 0.09 -0.03 -0.02 -0.04 1.41 1.41 3d34A1 ASN 197 H 0.14 0.41 -0.36 -0.55 8.53 8.16 3d34A1 ASN 197 HA 0.03 0.24 0.45 -0.75 4.76 4.73 3d34A1 ASN 197 HB2 0.01 0.23 0.03 -0.04 2.88 3.11 3d34A1 ASN 197 HB3 0.02 -0.04 -0.10 -0.04 2.79 2.62 3d34A1 ASN 197 HD21 0.29 -0.03 0.06 -0.04 7.03 7.32 3d34A1 ASN 197 HD22 0.16 0.31 0.20 -0.04 7.74 8.37 3d34A1 SER 198 H -0.05 0.29 0.35 -0.55 8.46 8.51 3d34A1 SER 198 HA -0.19 0.12 0.30 -0.75 4.49 3.96 3d34A1 SER 198 HB2 -0.82 -0.03 0.12 -0.04 3.95 3.19 3d34A1 SER 198 HB3 -1.48 0.12 0.07 -0.04 3.93 2.60 3d34A1 PHE 199 H -0.13 0.02 -0.35 -0.55 8.34 7.32 3d34A1 PHE 199 HA 0.31 0.23 0.80 -0.75 4.62 5.21 3d34A1 PHE 199 HB2 -0.23 -0.03 -0.10 -0.04 3.15 2.75 3d34A1 PHE 199 HB3 0.06 -0.01 -0.03 -0.04 3.06 3.05 3d34A1 PHE 199 HD2 -0.24 -0.00 -0.05 -0.04 7.28 6.95 3d34A1 PHE 199 HE2 -0.33 -0.01 -0.04 -0.04 7.38 6.96 3d34A1 PHE 199 HZ -0.44 -0.00 -0.04 -0.04 7.32 6.79 3d34A1 TYR 200 H 0.07 0.46 -0.36 -0.55 8.29 7.91 3d34A1 TYR 200 HA 0.05 0.17 0.49 -0.75 4.56 4.53 3d34A1 TYR 200 HB2 -0.02 -0.11 -0.04 -0.04 3.06 2.84 3d34A1 TYR 200 HB3 -0.08 0.16 0.09 -0.04 2.98 3.12 3d34A1 TYR 200 HD2 -0.01 0.15 -0.13 -0.04 7.15 7.12 3d34A1 TYR 200 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.71 3d34A1 TYR 201 H 0.21 0.55 0.23 -0.55 8.29 8.73 3d34A1 TYR 201 HA -0.18 0.14 0.81 -0.75 4.56 4.57 3d34A1 TYR 201 HB2 0.01 -0.01 0.18 -0.04 3.06 3.21 3d34A1 TYR 201 HB3 -0.04 -0.15 0.12 -0.04 2.98 2.87 3d34A1 TYR 201 HD2 0.09 0.08 -0.15 -0.04 7.15 7.13 3d34A1 TYR 201 HE2 0.23 -0.02 0.00 -0.04 6.85 7.02 3d34A1 PRO 202 HA -0.04 0.12 0.37 -0.51 4.44 4.37 3d34A1 PRO 202 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.12 3d34A1 PRO 202 HB3 -0.24 0.04 0.09 -0.04 2.02 1.88 3d34A1 PRO 202 HG2 -0.20 -0.05 0.02 -0.04 2.03 1.75 3d34A1 PRO 202 HG3 -0.38 0.04 0.02 -0.04 2.03 1.67 3d34A1 PRO 202 HD2 -0.47 0.16 0.10 -0.04 3.68 3.43 3d34A1 PRO 202 HD3 -1.72 0.18 -0.15 -0.04 3.65 1.92 3d34A1 ARG 203 H -0.03 0.04 -0.41 -0.55 8.46 7.51 3d34A1 ARG 203 HA -0.01 0.14 0.64 -0.75 4.34 4.36 3d34A1 ARG 203 HB2 0.01 0.01 -0.01 -0.04 1.90 1.87 3d34A1 ARG 203 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.79 3d34A1 ARG 203 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.59 3d34A1 ARG 203 HG3 -0.04 -0.04 -0.09 -0.04 1.67 1.47 3d34A1 ARG 203 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 3d34A1 ARG 203 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3d34A1 LEU 204 H 0.04 0.43 -0.13 -0.55 8.37 8.16 3d34A1 LEU 204 HA -0.01 0.05 0.68 -0.75 4.35 4.31 3d34A1 LEU 204 HB2 0.02 0.09 0.01 -0.04 1.64 1.72 3d34A1 LEU 204 HB3 -0.04 0.07 0.06 -0.04 1.64 1.69 3d34A1 LEU 204 HG 0.02 -0.09 0.01 -0.04 1.64 1.54 3d34A1 LEU 204 HD13 -0.32 0.03 0.05 -0.04 0.93 0.65 3d34A1 LEU 204 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 3d34A1 LYS 205 H -0.01 0.11 0.19 -0.55 8.42 8.16 3d34A1 LYS 205 HA -0.00 0.10 0.47 -0.75 4.32 4.13 3d34A1 ALA 206 H -0.02 0.19 0.00 -0.55 8.40 8.03 3d34A1 ALA 206 HA -0.02 0.00 0.48 -0.75 4.34 4.05 3d34A1 ALA 206 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.31 3d34A1 LEU 207 H 0.00 0.00 0.19 -0.55 8.37 8.02 3d34A1 LEU 207 HA -0.06 0.13 0.58 -0.75 4.35 4.26 3d34A1 LEU 207 HB2 0.18 -0.07 0.12 -0.04 1.64 1.83 3d34A1 LEU 207 HB3 0.24 0.21 0.12 -0.04 1.64 2.17 3d34A1 LEU 207 HG 0.09 -0.29 0.04 -0.04 1.64 1.44 3d34A1 LEU 207 HD13 -0.02 0.04 -0.07 -0.04 0.93 0.84 3d34A1 LEU 207 HD23 0.30 0.11 0.03 -0.04 0.89 1.29 3d34A1 PRO 208 HA 0.07 0.05 0.55 -0.51 4.44 4.60 3d34A1 PRO 208 HB2 -0.14 0.12 0.02 -0.04 2.28 2.24 3d34A1 PRO 208 HB3 -0.07 -0.05 0.15 -0.04 2.02 2.01 3d34A1 PRO 208 HG2 -0.46 0.15 0.17 -0.04 2.03 1.84 3d34A1 PRO 208 HG3 -0.20 -0.01 0.12 -0.04 2.03 1.89 3d34A1 PRO 208 HD2 -0.59 0.13 0.20 -0.04 3.68 3.38 3d34A1 PRO 208 HD3 -0.31 0.09 0.31 -0.04 3.65 3.69 3d34A1 PRO 209 HA -0.65 0.11 0.51 -0.51 4.44 3.89 3d34A1 PRO 209 HB2 -0.06 0.00 0.07 -0.04 2.28 2.25 3d34A1 PRO 209 HB3 -0.32 -0.03 0.19 -0.04 2.02 1.83 3d34A1 PRO 209 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 3d34A1 PRO 209 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 3d34A1 PRO 209 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 3d34A1 PRO 209 HD3 0.09 0.10 0.23 -0.04 3.65 4.02 3d34A1 ILE 210 H -0.13 0.48 0.40 -0.55 8.25 8.46 3d34A1 ILE 210 HA 0.34 0.23 0.62 -0.75 4.18 4.61 3d34A1 ILE 210 HB -0.16 0.07 0.07 -0.04 1.89 1.83 3d34A1 ILE 210 HG12 0.25 -0.09 0.03 -0.04 1.49 1.65 3d34A1 ILE 210 HG13 -0.59 0.03 0.03 -0.04 1.21 0.64 3d34A1 ILE 210 HG23 0.07 0.01 -0.21 -0.04 0.93 0.77 3d34A1 ILE 210 HD13 -0.86 0.00 -0.03 -0.04 0.88 -0.04 3d34A1 ALA 211 H -0.06 0.32 0.15 -0.55 8.40 8.27 3d34A1 ALA 211 HA -0.16 0.18 0.57 -0.75 4.34 4.17 3d34A1 ALA 211 HB3 -0.44 0.00 -0.10 -0.04 1.41 0.82 3d34A1 ARG 212 H -0.42 0.64 0.32 -0.55 8.46 8.45 3d34A1 ARG 212 HA -0.05 0.19 0.91 -0.75 4.34 4.63 3d34A1 ARG 212 HB2 -0.07 0.02 -0.15 -0.04 1.90 1.66 3d34A1 ARG 212 HB3 -0.11 -0.00 0.02 -0.04 1.80 1.67 3d34A1 ARG 212 HG2 -0.02 -0.01 -0.22 -0.04 1.67 1.38 3d34A1 ARG 212 HG3 -0.01 0.04 -0.07 -0.04 1.67 1.59 3d34A1 ARG 212 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.08 3d34A1 ARG 212 HD3 -0.03 -0.00 -0.11 -0.04 3.22 3.04 3d34A1 VAL 213 H 0.05 0.59 0.32 -0.55 8.24 8.65 3d34A1 VAL 213 HA 0.01 0.36 1.13 -0.75 4.13 4.88 3d34A1 VAL 213 HB 0.36 -0.03 -0.18 -0.04 2.12 2.23 3d34A1 VAL 213 HG13 0.29 0.01 -0.09 -0.04 0.97 1.15 3d34A1 VAL 213 HG23 0.07 0.00 -0.25 -0.04 0.95 0.73 3d34A1 THR 214 H 0.01 0.59 0.32 -0.55 8.28 8.65 3d34A1 THR 214 HA 0.04 0.25 1.16 -0.75 4.39 5.08 3d34A1 THR 214 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 3d34A1 THR 214 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 3d34A1 LEU 215 H 0.06 0.80 0.37 -0.55 8.37 9.05 3d34A1 LEU 215 HA 0.04 0.36 1.10 -0.75 4.35 5.09 3d34A1 LEU 215 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 3d34A1 LEU 215 HB3 -0.02 0.02 -0.10 -0.04 1.64 1.50 3d34A1 LEU 215 HG -0.04 0.03 -0.13 -0.04 1.64 1.46 3d34A1 LEU 215 HD13 0.09 -0.05 -0.35 -0.04 0.93 0.58 3d34A1 LEU 215 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.54 3d34A1 LEU 216 H 0.10 0.52 0.30 -0.55 8.37 8.75 3d34A1 LEU 216 HA 0.10 0.27 1.14 -0.75 4.35 5.11 3d34A1 LEU 216 HB2 0.01 -0.10 0.08 -0.04 1.64 1.59 3d34A1 LEU 216 HB3 -0.00 0.11 0.01 -0.04 1.64 1.71 3d34A1 LEU 216 HG 0.03 -0.06 -0.35 -0.04 1.64 1.22 3d34A1 LEU 216 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.81 3d34A1 LEU 216 HD23 0.04 0.04 -0.07 -0.04 0.89 0.85 3d34A1 ARG 217 H -0.04 0.70 0.31 -0.55 8.46 8.87 3d34A1 ARG 217 HA -1.07 0.11 0.63 -0.75 4.34 3.26 3d34A1 ARG 217 HB2 -0.40 0.17 0.13 -0.04 1.90 1.76 3d34A1 ARG 217 HB3 -0.18 -0.08 0.21 -0.04 1.80 1.71 3d34A1 ARG 217 HG2 -0.32 0.15 -0.12 -0.04 1.67 1.34 3d34A1 ARG 217 HG3 -0.79 -0.02 0.01 -0.04 1.67 0.83 3d34A1 ARG 217 HD2 0.00 0.02 -0.16 -0.04 3.22 3.05 3d34A1 ARG 217 HD3 -0.05 -0.06 -0.06 -0.04 3.22 3.01 3d34A1 LEU 218 H -0.35 0.69 0.28 -0.55 8.37 8.43 3d34A1 LEU 218 HA -0.11 0.18 0.52 -0.75 4.35 4.18 3d34A1 LEU 218 HB2 -0.14 -0.02 0.00 -0.04 1.64 1.44 3d34A1 LEU 218 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.51 3d34A1 LEU 218 HG -0.12 0.03 -0.18 -0.04 1.64 1.33 3d34A1 LEU 218 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.65 3d34A1 LEU 218 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.64