============================================================================= 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. PHE 8 1.000 51.238 -12.514 99.521 -99.200 -91.000 HIS 11 0.900 50.356 -5.319 96.706 -99.200 -91.000 TRP 21 1.040 48.463 -9.797 85.605 -99.200 -91.000 TRP6 21 1.020 48.816 -10.811 87.710 -99.200 -91.000 PHE 23 1.000 56.731 -15.003 81.026 -99.200 -91.000 TYR 34 0.840 44.966 -18.949 84.795 -99.200 -91.000 PHE 41 1.000 43.269 -28.489 93.549 -99.200 -91.000 TYR 50 0.840 33.727 -31.885 112.126 -99.200 -91.000 PHE 79 1.000 63.446 -15.881 81.317 -99.200 -91.000 HIS 80 0.900 61.664 -17.428 90.398 -99.200 -91.000 TRP 84 1.040 62.582 -8.576 95.185 -99.200 -91.000 TRP6 84 1.020 61.185 -6.872 96.049 -99.200 -91.000 TYR 102 0.840 64.044 -22.092 93.870 -99.200 -91.000 TYR 107 0.840 64.444 -21.798 79.067 -99.200 -91.000 TYR 110 0.840 70.052 -12.616 89.816 -99.200 -91.000 PHE 123 1.000 64.844 -31.502 98.914 -99.200 -91.000 TRP 125 1.040 64.040 -32.181 93.840 -99.200 -91.000 TRP6 125 1.020 61.914 -33.167 93.472 -99.200 -91.000 PHE 126 1.000 69.122 -27.150 86.187 -99.200 -91.000 TYR 129 0.840 62.018 -26.499 79.409 -99.200 -91.000 TRP 134 1.040 71.753 -35.728 74.110 -99.200 -91.000 TRP6 134 1.020 70.798 -36.727 76.034 -99.200 -91.000 PHE 136 1.000 72.651 -26.926 77.728 -99.200 -91.000 PHE 149 1.000 70.680 -26.992 91.737 -99.200 -91.000 PHE 184 1.000 64.658 -36.256 76.898 -99.200 -91.000 TRP 186 1.040 58.069 -42.054 76.428 -99.200 -91.000 TRP6 186 1.020 57.811 -41.780 78.764 -99.200 -91.000 HIS 217 0.900 61.184 -45.589 78.798 -99.200 -91.000 HIS 227 0.900 54.771 -25.631 81.259 -99.200 -91.000 TYR 256 0.840 56.870 -35.795 93.931 -99.200 -91.000 PHE 279 1.000 57.031 -30.051 93.531 -99.200 -91.000 TRP 286 1.040 50.388 -14.509 91.520 -99.200 -91.000 TRP6 286 1.020 48.669 -15.991 92.178 -99.200 -91.000 HIS 308 0.900 48.523 -26.769 112.373 -99.200 -91.000 PHE 329 1.000 36.433 -41.166 96.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tb3D1 PRO 1 HA -0.11 -0.03 0.13 -0.51 4.44 3.92 1tb3D1 PRO 1 HB2 -0.06 0.02 -0.13 -0.04 2.28 2.07 1tb3D1 PRO 1 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 1tb3D1 PRO 1 HG2 -0.04 -0.04 -0.12 -0.04 2.03 1.79 1tb3D1 PRO 1 HG3 -0.03 0.02 -0.04 -0.04 2.03 1.93 1tb3D1 PRO 1 HD2 -0.03 -0.01 0.01 -0.04 3.68 3.60 1tb3D1 PRO 1 HD3 -0.04 0.02 0.01 -0.04 3.65 3.60 1tb3D1 LEU 2 H -0.18 0.18 0.02 -0.55 8.37 7.85 1tb3D1 LEU 2 HA -0.20 0.05 0.68 -0.75 4.35 4.14 1tb3D1 LEU 2 HB2 -0.54 0.04 0.12 -0.04 1.64 1.21 1tb3D1 LEU 2 HB3 -0.86 -0.06 -0.07 -0.04 1.64 0.61 1tb3D1 LEU 2 HG -0.46 -0.01 -0.03 -0.04 1.64 1.10 1tb3D1 LEU 2 HD13 -1.10 0.01 -0.08 -0.04 0.93 -0.28 1tb3D1 LEU 2 HD23 -0.41 0.03 -0.22 -0.04 0.89 0.25 1tb3D1 VAL 3 H -0.03 0.15 0.13 -0.55 8.24 7.94 1tb3D1 VAL 3 HA 0.04 0.29 0.91 -0.75 4.13 4.62 1tb3D1 VAL 3 HB 0.01 0.02 0.10 -0.04 2.12 2.21 1tb3D1 VAL 3 HG13 -0.02 0.05 -0.22 -0.04 0.97 0.74 1tb3D1 VAL 3 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.83 1tb3D1 CYS 4 H 0.10 0.14 0.07 -0.55 8.50 8.26 1tb3D1 CYS 4 HA 0.10 0.24 0.59 -0.75 4.58 4.75 1tb3D1 CYS 4 HB2 0.06 -0.05 0.19 -0.04 2.97 3.13 1tb3D1 CYS 4 HB3 0.05 0.22 -0.11 -0.04 2.97 3.09 1tb3D1 LEU 5 H 0.12 0.29 0.18 -0.55 8.37 8.41 1tb3D1 LEU 5 HA 0.33 0.12 0.45 -0.75 4.35 4.49 1tb3D1 LEU 5 HB2 0.15 0.23 0.26 -0.04 1.64 2.23 1tb3D1 LEU 5 HB3 0.39 -0.02 0.04 -0.04 1.64 2.00 1tb3D1 LEU 5 HG 0.08 -0.02 0.04 -0.04 1.64 1.69 1tb3D1 LEU 5 HD13 -0.01 0.04 -0.00 -0.04 0.93 0.92 1tb3D1 LEU 5 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1tb3D1 ALA 6 H 0.12 0.13 -0.11 -0.55 8.40 7.99 1tb3D1 ALA 6 HA -0.03 0.09 0.40 -0.75 4.34 4.05 1tb3D1 ALA 6 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1tb3D1 ASP 7 H 0.06 0.10 -0.34 -0.55 8.40 7.67 1tb3D1 ASP 7 HA -0.07 0.10 0.39 -0.75 4.63 4.30 1tb3D1 ASP 7 HB2 -0.04 0.04 0.13 -0.04 2.71 2.80 1tb3D1 ASP 7 HB3 -0.16 0.09 0.03 -0.04 2.70 2.62 1tb3D1 PHE 8 H 0.29 0.28 -0.22 -0.55 8.34 8.13 1tb3D1 PHE 8 HA 0.04 0.07 0.40 -0.75 4.62 4.38 1tb3D1 PHE 8 HB2 0.24 0.09 0.12 -0.04 3.15 3.55 1tb3D1 PHE 8 HB3 0.30 -0.03 -0.18 -0.04 3.06 3.11 1tb3D1 PHE 8 HD2 0.08 0.13 -0.12 -0.04 7.28 7.32 1tb3D1 PHE 8 HE2 -0.02 0.03 -0.11 -0.04 7.38 7.23 1tb3D1 PHE 8 HZ -0.04 0.04 -0.06 -0.04 7.32 7.21 1tb3D1 LYS 9 H -0.20 0.38 -0.27 -0.55 8.42 7.78 1tb3D1 LYS 9 HA -1.42 0.02 0.40 -0.75 4.32 2.56 1tb3D1 LYS 9 HB2 -2.20 -0.05 0.07 -0.04 1.87 -0.35 1tb3D1 LYS 9 HB3 -0.55 0.15 0.20 -0.04 1.79 1.55 1tb3D1 LYS 9 HG2 -0.21 0.03 -0.26 -0.04 1.46 0.98 1tb3D1 LYS 9 HG3 -0.87 -0.02 -0.04 -0.04 1.46 0.49 1tb3D1 LYS 9 HD2 -0.28 -0.06 -0.03 -0.04 1.69 1.28 1tb3D1 LYS 9 HD3 -0.13 0.01 -0.03 -0.04 1.68 1.49 1tb3D1 LYS 9 HE2 0.28 0.03 -0.07 -0.04 2.99 3.19 1tb3D1 LYS 9 HE3 0.34 -0.00 -0.06 -0.04 2.99 3.23 1tb3D1 ALA 10 H -0.22 0.52 -0.01 -0.55 8.40 8.15 1tb3D1 ALA 10 HA -0.26 0.01 0.34 -0.75 4.34 3.67 1tb3D1 ALA 10 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 1tb3D1 HIS 11 H -0.07 0.49 -0.26 -0.55 8.41 8.03 1tb3D1 HIS 11 HA -0.16 0.05 0.52 -0.75 4.63 4.28 1tb3D1 HIS 11 HB2 -0.18 0.01 0.07 -0.04 3.26 3.12 1tb3D1 HIS 11 HB3 -0.17 0.02 0.07 -0.04 3.20 3.08 1tb3D1 HIS 11 HD2 -0.11 -0.02 -0.02 -0.04 6.97 6.78 1tb3D1 HIS 11 HE1 -0.00 0.09 0.02 -0.04 7.75 7.81 1tb3D1 ALA 12 H -0.03 0.59 -0.13 -0.55 8.40 8.29 1tb3D1 ALA 12 HA 0.15 0.03 0.28 -0.75 4.34 4.04 1tb3D1 ALA 12 HB3 0.33 0.01 0.12 -0.04 1.41 1.83 1tb3D1 GLN 13 H -0.64 0.40 -0.29 -0.55 8.47 7.39 1tb3D1 GLN 13 HA -1.02 -0.04 0.33 -0.75 4.36 2.88 1tb3D1 GLN 13 HB2 -2.27 -0.04 0.06 -0.04 2.15 -0.14 1tb3D1 GLN 13 HB3 -0.79 0.18 0.09 -0.04 2.02 1.46 1tb3D1 GLN 13 HG2 -0.58 0.02 -0.16 -0.04 2.40 1.64 1tb3D1 GLN 13 HG3 -1.05 -0.02 -0.07 -0.04 2.39 1.21 1tb3D1 GLN 13 HE21 -0.12 -0.04 -0.04 -0.04 6.97 6.73 1tb3D1 GLN 13 HE22 -0.46 -0.01 -0.05 -0.04 7.69 7.13 1tb3D1 LYS 14 H -0.38 0.25 -0.20 -0.55 8.42 7.54 1tb3D1 LYS 14 HA -0.21 -0.01 0.36 -0.75 4.32 3.71 1tb3D1 LYS 14 HB2 -0.37 0.13 0.13 -0.04 1.87 1.71 1tb3D1 LYS 14 HB3 -0.21 -0.06 0.04 -0.04 1.79 1.53 1tb3D1 LYS 14 HG2 -0.21 -0.07 0.06 -0.04 1.46 1.19 1tb3D1 LYS 14 HG3 -0.30 0.13 0.15 -0.04 1.46 1.39 1tb3D1 LYS 14 HD2 -0.34 0.02 0.05 -0.04 1.69 1.38 1tb3D1 LYS 14 HD3 -0.18 -0.04 0.02 -0.04 1.68 1.44 1tb3D1 LYS 14 HE2 -0.14 -0.05 0.00 -0.04 2.99 2.77 1tb3D1 LYS 14 HE3 -0.17 0.09 -0.03 -0.04 2.99 2.83 1tb3D1 GLN 15 H -0.15 0.32 -0.17 -0.55 8.47 7.92 1tb3D1 GLN 15 HA -0.02 0.01 0.51 -0.75 4.36 4.10 1tb3D1 GLN 15 HB2 0.07 0.04 0.08 -0.04 2.15 2.30 1tb3D1 GLN 15 HB3 0.13 0.02 0.18 -0.04 2.02 2.30 1tb3D1 GLN 15 HG2 0.16 0.11 0.11 -0.04 2.40 2.74 1tb3D1 GLN 15 HG3 0.07 -0.07 0.10 -0.04 2.39 2.45 1tb3D1 GLN 15 HE21 -0.12 -0.06 -0.05 -0.04 6.97 6.69 1tb3D1 GLN 15 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 1tb3D1 LEU 16 H -0.02 0.51 -0.60 -0.55 8.37 7.71 1tb3D1 LEU 16 HA 0.10 0.14 1.05 -0.75 4.35 4.88 1tb3D1 LEU 16 HB2 0.26 0.03 -0.01 -0.04 1.64 1.88 1tb3D1 LEU 16 HB3 0.25 -0.16 -0.02 -0.04 1.64 1.66 1tb3D1 LEU 16 HG 0.22 0.14 -0.24 -0.04 1.64 1.72 1tb3D1 LEU 16 HD13 0.45 -0.06 -0.18 -0.04 0.93 1.11 1tb3D1 LEU 16 HD23 0.20 0.08 0.05 -0.04 0.89 1.18 1tb3D1 SER 17 H 0.10 0.13 0.18 -0.55 8.46 8.32 1tb3D1 SER 17 HA 0.05 0.16 0.53 -0.75 4.49 4.47 1tb3D1 SER 17 HB2 0.05 -0.04 0.14 -0.04 3.95 4.06 1tb3D1 SER 17 HB3 0.04 0.15 0.17 -0.04 3.93 4.25 1tb3D1 LYS 18 H 0.06 0.22 0.20 -0.55 8.42 8.35 1tb3D1 LYS 18 HA 0.20 0.10 0.35 -0.75 4.32 4.21 1tb3D1 LYS 18 HB2 0.06 0.08 0.15 -0.04 1.87 2.12 1tb3D1 LYS 18 HB3 0.07 0.00 0.11 -0.04 1.79 1.93 1tb3D1 LYS 18 HG2 0.11 -0.02 -0.19 -0.04 1.46 1.32 1tb3D1 LYS 18 HG3 0.15 -0.02 0.05 -0.04 1.46 1.60 1tb3D1 LYS 18 HD2 0.05 0.02 0.01 -0.04 1.69 1.74 1tb3D1 LYS 18 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 1tb3D1 LYS 18 HE2 0.04 0.03 -0.03 -0.04 2.99 3.00 1tb3D1 LYS 18 HE3 0.06 0.00 -0.06 -0.04 2.99 2.95 1tb3D1 THR 19 H 0.08 0.08 -0.36 -0.55 8.28 7.53 1tb3D1 THR 19 HA 0.08 0.09 0.34 -0.75 4.39 4.15 1tb3D1 THR 19 HB 0.05 -0.05 0.01 -0.04 4.32 4.29 1tb3D1 THR 19 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 1tb3D1 SER 20 H 0.13 0.16 -0.14 -0.55 8.46 8.06 1tb3D1 SER 20 HA 0.17 0.03 0.44 -0.75 4.49 4.38 1tb3D1 SER 20 HB2 0.18 0.04 0.10 -0.04 3.95 4.24 1tb3D1 SER 20 HB3 0.21 0.07 -0.01 -0.04 3.93 4.15 1tb3D1 TRP 21 H 0.35 0.59 -0.24 -0.55 7.97 8.12 1tb3D1 TRP 21 HA 0.14 0.08 0.40 -0.75 4.62 4.48 1tb3D1 TRP 21 HB2 0.07 0.17 -0.07 -0.04 3.23 3.36 1tb3D1 TRP 21 HB3 0.06 0.00 0.02 -0.04 3.23 3.26 1tb3D1 TRP 21 HD1 0.03 -0.00 -0.14 -0.04 7.22 7.06 1tb3D1 TRP 21 HE1 0.02 -0.03 -0.08 -0.04 10.20 10.07 1tb3D1 TRP 21 HE3 0.13 0.09 -0.17 -0.04 7.59 7.60 1tb3D1 TRP 21 HZ2 -0.03 -0.04 -0.08 -0.04 7.44 7.25 1tb3D1 TRP 21 HZ3 0.09 -0.01 -0.14 -0.04 7.13 7.03 1tb3D1 TRP 21 HH2 -0.44 -0.07 -0.04 -0.04 7.19 6.60 1tb3D1 ASP 22 H 0.21 0.69 -0.10 -0.55 8.40 8.65 1tb3D1 ASP 22 HA -0.12 -0.02 0.40 -0.75 4.63 4.13 1tb3D1 ASP 22 HB2 0.10 0.22 0.10 -0.04 2.71 3.09 1tb3D1 ASP 22 HB3 0.04 -0.17 -0.07 -0.04 2.70 2.45 1tb3D1 PHE 23 H 0.19 0.37 -0.46 -0.55 8.34 7.88 1tb3D1 PHE 23 HA -0.03 -0.02 0.43 -0.75 4.62 4.25 1tb3D1 PHE 23 HB2 0.01 -0.01 0.06 -0.04 3.15 3.17 1tb3D1 PHE 23 HB3 0.03 0.14 0.09 -0.04 3.06 3.28 1tb3D1 PHE 23 HD2 0.05 0.02 -0.07 -0.04 7.28 7.25 1tb3D1 PHE 23 HE2 0.15 0.03 -0.09 -0.04 7.38 7.43 1tb3D1 PHE 23 HZ 0.26 -0.08 -0.09 -0.04 7.32 7.38 1tb3D1 ILE 24 H -0.03 0.38 -0.30 -0.55 8.25 7.75 1tb3D1 ILE 24 HA -0.33 0.02 0.38 -0.75 4.18 3.51 1tb3D1 ILE 24 HB -0.22 0.11 0.07 -0.04 1.89 1.82 1tb3D1 ILE 24 HG12 0.11 -0.08 -0.06 -0.04 1.49 1.42 1tb3D1 ILE 24 HG13 0.25 0.14 0.01 -0.04 1.21 1.57 1tb3D1 ILE 24 HG23 -0.04 -0.04 -0.09 -0.04 0.93 0.72 1tb3D1 ILE 24 HD13 0.27 -0.03 -0.15 -0.04 0.88 0.93 1tb3D1 GLU 25 H -0.42 0.28 -0.40 -0.55 8.60 7.51 1tb3D1 GLU 25 HA -0.31 0.01 0.55 -0.75 4.29 3.79 1tb3D1 GLU 25 HB2 -0.39 0.02 0.20 -0.04 2.09 1.88 1tb3D1 GLU 25 HB3 -0.41 -0.12 0.00 -0.04 1.99 1.42 1tb3D1 GLU 25 HG2 -1.27 0.09 -0.07 -0.04 2.34 1.05 1tb3D1 GLU 25 HG3 -0.56 -0.03 -0.06 -0.04 2.34 1.65 1tb3D1 GLY 26 H -0.23 0.71 0.12 -0.55 8.43 8.48 1tb3D1 GLY 26 HA2 -0.12 -0.09 0.34 -0.51 4.01 3.62 1tb3D1 GLY 26 HA3 -0.18 0.09 0.28 -0.51 4.01 3.69 1tb3D1 GLU 27 H -0.26 -0.02 -0.19 -0.55 8.60 7.59 1tb3D1 GLU 27 HA -0.10 0.18 0.45 -0.75 4.29 4.07 1tb3D1 GLU 27 HB2 -0.05 -0.14 0.11 -0.04 2.09 1.97 1tb3D1 GLU 27 HB3 -0.46 0.03 0.06 -0.04 1.99 1.57 1tb3D1 GLU 27 HG2 -0.07 0.03 -0.20 -0.04 2.34 2.06 1tb3D1 GLU 27 HG3 -0.09 0.04 -0.03 -0.04 2.34 2.22 1tb3D1 ALA 28 H -0.00 0.52 0.36 -0.55 8.40 8.73 1tb3D1 ALA 28 HA -0.02 0.21 0.67 -0.75 4.34 4.45 1tb3D1 ALA 28 HB3 -0.00 -0.02 -0.12 -0.04 1.41 1.22 1tb3D1 ASP 29 H -0.01 0.71 0.40 -0.55 8.40 8.95 1tb3D1 ASP 29 HA 0.00 0.07 0.44 -0.75 4.63 4.39 1tb3D1 ASP 29 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.65 1tb3D1 ASP 29 HB3 0.01 0.01 0.22 -0.04 2.70 2.90 1tb3D1 ASP 30 H 0.01 0.10 0.24 -0.55 8.40 8.20 1tb3D1 ASP 30 HA 0.02 0.17 0.51 -0.75 4.63 4.56 1tb3D1 ASP 30 HB2 0.02 -0.07 0.14 -0.04 2.71 2.76 1tb3D1 ASP 30 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 1tb3D1 GLY 31 H 0.02 0.53 -0.33 -0.55 8.43 8.10 1tb3D1 GLY 31 HA2 0.05 0.00 0.27 -0.51 4.01 3.82 1tb3D1 GLY 31 HA3 0.04 0.12 0.29 -0.51 4.01 3.95 1tb3D1 ILE 32 H 0.05 0.05 -0.08 -0.55 8.25 7.72 1tb3D1 ILE 32 HA 0.06 0.23 0.50 -0.75 4.18 4.22 1tb3D1 ILE 32 HB 0.04 -0.17 0.15 -0.04 1.89 1.87 1tb3D1 ILE 32 HG12 0.03 -0.10 -0.06 -0.04 1.49 1.32 1tb3D1 ILE 32 HG13 0.03 0.07 0.01 -0.04 1.21 1.27 1tb3D1 ILE 32 HG23 0.03 0.03 -0.09 -0.04 0.93 0.86 1tb3D1 ILE 32 HD13 0.03 0.05 -0.06 -0.04 0.88 0.86 1tb3D1 THR 33 H 0.06 0.01 0.11 -0.55 8.28 7.92 1tb3D1 THR 33 HA 0.04 0.14 0.44 -0.75 4.39 4.25 1tb3D1 THR 33 HB 0.07 0.03 0.14 -0.04 4.32 4.52 1tb3D1 THR 33 HG23 0.04 0.04 -0.12 -0.04 1.22 1.14 1tb3D1 TYR 34 H 0.19 0.10 -0.25 -0.55 8.29 7.78 1tb3D1 TYR 34 HA 0.04 0.08 0.29 -0.75 4.56 4.21 1tb3D1 TYR 34 HB2 0.02 0.07 0.13 -0.04 3.06 3.24 1tb3D1 TYR 34 HB3 0.03 0.09 0.06 -0.04 2.98 3.12 1tb3D1 TYR 34 HD2 0.03 0.13 -0.02 -0.04 7.15 7.25 1tb3D1 TYR 34 HE2 0.06 0.01 0.00 -0.04 6.85 6.88 1tb3D1 SER 35 H 0.15 0.30 -0.26 -0.55 8.46 8.10 1tb3D1 SER 35 HA -0.06 0.08 0.52 -0.75 4.49 4.27 1tb3D1 SER 35 HB2 0.07 0.11 0.15 -0.04 3.95 4.24 1tb3D1 SER 35 HB3 0.06 -0.02 0.05 -0.04 3.93 3.97 1tb3D1 GLU 36 H 0.04 0.46 -0.03 -0.55 8.60 8.52 1tb3D1 GLU 36 HA 0.01 0.03 0.44 -0.75 4.29 4.02 1tb3D1 GLU 36 HB2 0.02 0.15 0.11 -0.04 2.09 2.34 1tb3D1 GLU 36 HB3 0.02 -0.00 0.12 -0.04 1.99 2.09 1tb3D1 GLU 36 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 1tb3D1 GLU 36 HG3 -0.01 -0.11 -0.05 -0.04 2.34 2.14 1tb3D1 ASN 37 H -0.01 0.64 -0.27 -0.55 8.53 8.34 1tb3D1 ASN 37 HA -0.02 -0.14 0.37 -0.75 4.76 4.21 1tb3D1 ASN 37 HB2 -0.05 0.26 0.03 -0.04 2.88 3.09 1tb3D1 ASN 37 HB3 0.04 -0.01 -0.34 -0.04 2.79 2.44 1tb3D1 ASN 37 HD21 0.04 -0.18 -0.07 -0.04 7.03 6.78 1tb3D1 ASN 37 HD22 0.02 0.06 -0.08 -0.04 7.74 7.69 1tb3D1 ILE 38 H -0.01 0.34 -0.42 -0.55 8.25 7.61 1tb3D1 ILE 38 HA 0.19 0.14 0.75 -0.75 4.18 4.51 1tb3D1 ILE 38 HB -0.01 0.15 0.20 -0.04 1.89 2.19 1tb3D1 ILE 38 HG12 0.04 0.07 0.06 -0.04 1.49 1.62 1tb3D1 ILE 38 HG13 -0.05 -0.07 0.00 -0.04 1.21 1.05 1tb3D1 ILE 38 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 1tb3D1 ILE 38 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1tb3D1 ALA 39 H 0.03 0.50 0.16 -0.55 8.40 8.54 1tb3D1 ALA 39 HA 0.05 0.04 0.37 -0.75 4.34 4.04 1tb3D1 ALA 39 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 1tb3D1 ALA 40 H 0.01 0.66 -0.23 -0.55 8.40 8.29 1tb3D1 ALA 40 HA -0.03 0.05 0.36 -0.75 4.34 3.97 1tb3D1 ALA 40 HB3 -0.11 -0.02 0.02 -0.04 1.41 1.26 1tb3D1 PHE 41 H 0.12 0.25 -0.29 -0.55 8.34 7.87 1tb3D1 PHE 41 HA -0.01 0.05 0.47 -0.75 4.62 4.38 1tb3D1 PHE 41 HB2 -0.00 0.17 0.25 -0.04 3.15 3.52 1tb3D1 PHE 41 HB3 -0.00 -0.05 -0.01 -0.04 3.06 2.95 1tb3D1 PHE 41 HD2 -0.01 0.14 0.10 -0.04 7.28 7.47 1tb3D1 PHE 41 HE2 0.00 0.10 -0.09 -0.04 7.38 7.35 1tb3D1 PHE 41 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.13 1tb3D1 LYS 42 H 0.14 0.39 -0.06 -0.55 8.42 8.34 1tb3D1 LYS 42 HA 0.07 0.02 0.31 -0.75 4.32 3.97 1tb3D1 LYS 42 HB2 0.05 0.07 0.07 -0.04 1.87 2.01 1tb3D1 LYS 42 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 1tb3D1 LYS 42 HG2 0.08 0.20 0.02 -0.04 1.46 1.71 1tb3D1 LYS 42 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.38 1tb3D1 LYS 42 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.60 1tb3D1 LYS 42 HD3 0.04 0.05 0.01 -0.04 1.68 1.74 1tb3D1 LYS 42 HE2 0.09 0.01 -0.25 -0.04 2.99 2.80 1tb3D1 LYS 42 HE3 0.06 0.03 0.02 -0.04 2.99 3.06 1tb3D1 ARG 43 H 0.04 0.27 -0.44 -0.55 8.46 7.77 1tb3D1 ARG 43 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1tb3D1 ARG 43 HB2 -0.01 0.08 0.01 -0.04 1.90 1.95 1tb3D1 ARG 43 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.72 1tb3D1 ARG 43 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.56 1tb3D1 ARG 43 HG3 0.01 0.39 0.06 -0.04 1.67 2.09 1tb3D1 ARG 43 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1tb3D1 ARG 43 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.13 1tb3D1 ILE 44 H 0.02 0.29 -0.19 -0.55 8.25 7.82 1tb3D1 ILE 44 HA -0.05 0.02 0.53 -0.75 4.18 3.92 1tb3D1 ILE 44 HB 0.03 0.05 0.10 -0.04 1.89 2.03 1tb3D1 ILE 44 HG12 -0.06 -0.02 0.02 -0.04 1.49 1.39 1tb3D1 ILE 44 HG13 -0.03 0.12 0.12 -0.04 1.21 1.38 1tb3D1 ILE 44 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.71 1tb3D1 ILE 44 HD13 -0.05 -0.04 -0.03 -0.04 0.88 0.72 1tb3D1 ARG 45 H -0.07 0.14 0.26 -0.55 8.46 8.25 1tb3D1 ARG 45 HA -0.02 0.13 0.87 -0.75 4.34 4.57 1tb3D1 ARG 45 HB2 -0.05 -0.05 0.16 -0.04 1.90 1.93 1tb3D1 ARG 45 HB3 -0.02 0.06 0.06 -0.04 1.80 1.85 1tb3D1 ARG 45 HG2 -0.02 0.17 -0.05 -0.04 1.67 1.73 1tb3D1 ARG 45 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 1tb3D1 ARG 45 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 1tb3D1 ARG 45 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 1tb3D1 LEU 46 H -0.02 0.10 0.19 -0.55 8.37 8.09 1tb3D1 LEU 46 HA -0.05 0.34 0.88 -0.75 4.35 4.77 1tb3D1 LEU 46 HB2 -0.02 -0.07 0.09 -0.04 1.64 1.61 1tb3D1 LEU 46 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.58 1tb3D1 LEU 46 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 1tb3D1 LEU 46 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1tb3D1 LEU 46 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1tb3D1 ARG 47 H -0.05 0.64 0.24 -0.55 8.46 8.74 1tb3D1 ARG 47 HA -0.05 0.11 0.89 -0.75 4.34 4.55 1tb3D1 ARG 47 HB2 -0.03 0.14 0.19 -0.04 1.90 2.15 1tb3D1 ARG 47 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 1tb3D1 ARG 47 HG2 -0.02 -0.06 -0.13 -0.04 1.67 1.42 1tb3D1 ARG 47 HG3 -0.04 -0.03 -0.44 -0.04 1.67 1.11 1tb3D1 ARG 47 HD2 0.01 -0.18 -0.15 -0.04 3.22 2.85 1tb3D1 ARG 47 HD3 0.01 0.29 -0.27 -0.04 3.22 3.21 1tb3D1 PRO 48 HA -0.20 0.20 0.63 -0.51 4.44 4.56 1tb3D1 PRO 48 HB2 -0.86 0.11 -0.05 -0.04 2.28 1.44 1tb3D1 PRO 48 HB3 -0.19 -0.05 0.01 -0.04 2.02 1.74 1tb3D1 PRO 48 HG2 -0.37 -0.01 0.03 -0.04 2.03 1.64 1tb3D1 PRO 48 HG3 -0.05 -0.02 0.01 -0.04 2.03 1.92 1tb3D1 PRO 48 HD2 -0.07 0.08 0.19 -0.04 3.68 3.84 1tb3D1 PRO 48 HD3 -0.06 0.11 -0.13 -0.04 3.65 3.53 1tb3D1 ARG 49 H -0.25 0.74 0.24 -0.55 8.46 8.63 1tb3D1 ARG 49 HA -0.18 0.04 0.86 -0.75 4.34 4.31 1tb3D1 ARG 49 HB2 -0.08 0.09 0.26 -0.04 1.90 2.13 1tb3D1 ARG 49 HB3 -0.05 -0.04 0.07 -0.04 1.80 1.73 1tb3D1 ARG 49 HG2 -0.08 0.11 -0.10 -0.04 1.67 1.56 1tb3D1 ARG 49 HG3 -0.04 -0.07 0.00 -0.04 1.67 1.53 1tb3D1 ARG 49 HD2 -0.10 0.26 -0.21 -0.04 3.22 3.13 1tb3D1 ARG 49 HD3 -0.04 -0.03 -0.09 -0.04 3.22 3.02 1tb3D1 TYR 50 H -0.04 0.10 0.06 -0.55 8.29 7.85 1tb3D1 TYR 50 HA -0.00 0.26 0.77 -0.75 4.56 4.83 1tb3D1 TYR 50 HB2 0.00 -0.01 0.03 -0.04 3.06 3.05 1tb3D1 TYR 50 HB3 0.00 -0.13 0.14 -0.04 2.98 2.95 1tb3D1 TYR 50 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 1tb3D1 TYR 50 HE2 0.00 0.03 -0.01 -0.04 6.85 6.82 1tb3D1 LEU 51 H 0.16 0.13 0.15 -0.55 8.37 8.26 1tb3D1 LEU 51 HA 0.05 0.00 0.33 -0.75 4.35 3.98 1tb3D1 LEU 51 HB2 0.06 0.19 -0.08 -0.04 1.64 1.76 1tb3D1 LEU 51 HB3 0.04 -0.03 0.21 -0.04 1.64 1.81 1tb3D1 LEU 51 HG 0.07 -0.05 -0.13 -0.04 1.64 1.49 1tb3D1 LEU 51 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1tb3D1 LEU 51 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 1tb3D1 ARG 52 H 0.06 0.12 -0.21 -0.55 8.46 7.88 1tb3D1 ARG 52 HA 0.02 0.13 0.75 -0.75 4.34 4.48 1tb3D1 ARG 52 HB2 0.02 0.04 -0.06 -0.04 1.90 1.86 1tb3D1 ARG 52 HB3 0.01 -0.01 -0.05 -0.04 1.80 1.71 1tb3D1 ARG 52 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 1tb3D1 ARG 52 HG3 0.01 0.11 -0.29 -0.04 1.67 1.47 1tb3D1 ARG 52 HD2 -0.01 0.14 0.09 -0.04 3.22 3.39 1tb3D1 ARG 52 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 1tb3D1 ASP 53 H 0.01 0.16 0.09 -0.55 8.40 8.11 1tb3D1 ASP 53 HA 0.01 0.05 0.55 -0.75 4.63 4.50 1tb3D1 ASP 53 HB2 0.01 0.04 0.11 -0.04 2.71 2.82 1tb3D1 ASP 53 HB3 0.01 0.03 0.21 -0.04 2.70 2.91 1tb3D1 MET 54 H 0.01 0.23 0.15 -0.55 8.47 8.31 1tb3D1 MET 54 HA -0.01 0.22 0.71 -0.75 4.52 4.69 1tb3D1 MET 54 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1tb3D1 MET 54 HB3 -0.01 -0.02 0.12 -0.04 2.03 2.08 1tb3D1 MET 54 HG2 0.02 0.04 -0.29 -0.04 2.63 2.35 1tb3D1 MET 54 HG3 0.02 0.32 0.05 -0.04 2.56 2.90 1tb3D1 MET 54 HE3 -0.00 -0.01 -0.45 -0.04 2.10 1.60 1tb3D1 SER 55 H 0.01 0.08 -0.28 -0.55 8.46 7.72 1tb3D1 SER 55 HA 0.02 0.08 0.41 -0.75 4.49 4.25 1tb3D1 SER 55 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1tb3D1 SER 55 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1tb3D1 LYS 56 H 0.00 0.12 -0.34 -0.55 8.42 7.65 1tb3D1 LYS 56 HA 0.03 0.19 0.90 -0.75 4.32 4.69 1tb3D1 LYS 56 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 1tb3D1 LYS 56 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 1tb3D1 LYS 56 HG2 0.01 -0.12 -0.32 -0.04 1.46 0.99 1tb3D1 LYS 56 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.35 1tb3D1 LYS 56 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1tb3D1 LYS 56 HD3 0.02 0.23 -0.01 -0.04 1.68 1.88 1tb3D1 LYS 56 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 1tb3D1 LYS 56 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1tb3D1 VAL 57 H 0.03 0.19 0.02 -0.55 8.24 7.93 1tb3D1 VAL 57 HA -0.07 0.33 0.99 -0.75 4.13 4.62 1tb3D1 VAL 57 HB -0.57 -0.07 0.14 -0.04 2.12 1.57 1tb3D1 VAL 57 HG13 -0.30 0.04 -0.18 -0.04 0.97 0.49 1tb3D1 VAL 57 HG23 -0.15 0.02 -0.11 -0.04 0.95 0.67 1tb3D1 ASP 58 H -0.03 0.84 0.40 -0.55 8.40 9.06 1tb3D1 ASP 58 HA 0.02 0.07 0.81 -0.75 4.63 4.78 1tb3D1 ASP 58 HB2 0.00 0.04 0.08 -0.04 2.71 2.79 1tb3D1 ASP 58 HB3 -0.00 -0.08 0.24 -0.04 2.70 2.82 1tb3D1 THR 59 H 0.03 0.17 0.24 -0.55 8.28 8.18 1tb3D1 THR 59 HA -0.00 0.14 0.82 -0.75 4.39 4.59 1tb3D1 THR 59 HB 0.09 -0.00 0.06 -0.04 4.32 4.42 1tb3D1 THR 59 HG23 0.02 -0.03 0.08 -0.04 1.22 1.25 1tb3D1 ARG 60 H 0.01 -0.10 0.01 -0.55 8.46 7.82 1tb3D1 ARG 60 HA -0.01 0.31 0.38 -0.75 4.34 4.27 1tb3D1 ARG 60 HB2 0.00 -0.13 0.06 -0.04 1.90 1.79 1tb3D1 ARG 60 HB3 -0.00 0.05 0.07 -0.04 1.80 1.87 1tb3D1 ARG 60 HG2 -0.01 0.12 0.06 -0.04 1.67 1.80 1tb3D1 ARG 60 HG3 0.00 -0.11 0.13 -0.04 1.67 1.65 1tb3D1 ARG 60 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1tb3D1 ARG 60 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.18 1tb3D1 THR 61 H -0.00 0.51 0.26 -0.55 8.28 8.50 1tb3D1 THR 61 HA 0.02 0.05 0.43 -0.75 4.39 4.13 1tb3D1 THR 61 HB 0.01 0.10 -0.25 -0.04 4.32 4.15 1tb3D1 THR 61 HG23 0.02 0.02 -0.27 -0.04 1.22 0.94 1tb3D1 THR 62 H 0.05 0.27 0.15 -0.55 8.28 8.21 1tb3D1 THR 62 HA 0.04 0.38 0.85 -0.75 4.39 4.91 1tb3D1 THR 62 HB 0.05 -0.03 -0.51 -0.04 4.32 3.79 1tb3D1 THR 62 HG23 0.01 -0.01 -0.38 -0.04 1.22 0.80 1tb3D1 ILE 63 H 0.15 0.71 0.11 -0.55 8.25 8.68 1tb3D1 ILE 63 HA 0.32 0.11 0.69 -0.75 4.18 4.54 1tb3D1 ILE 63 HB 0.37 -0.03 -0.10 -0.04 1.89 2.09 1tb3D1 ILE 63 HG12 0.19 0.08 -0.10 -0.04 1.49 1.62 1tb3D1 ILE 63 HG13 0.48 0.02 -0.06 -0.04 1.21 1.62 1tb3D1 ILE 63 HG23 0.13 -0.00 -0.34 -0.04 0.93 0.68 1tb3D1 ILE 63 HD13 -0.40 -0.02 -0.20 -0.04 0.88 0.22 1tb3D1 GLN 64 H 0.31 0.18 0.07 -0.55 8.47 8.48 1tb3D1 GLN 64 HA 0.19 0.08 0.32 -0.75 4.36 4.19 1tb3D1 GLN 64 HB2 0.48 0.15 -0.08 -0.04 2.15 2.66 1tb3D1 GLN 64 HB3 0.20 0.08 0.20 -0.04 2.02 2.46 1tb3D1 GLN 64 HG2 0.54 -0.12 -0.24 -0.04 2.40 2.54 1tb3D1 GLN 64 HG3 0.09 0.02 -0.15 -0.04 2.39 2.30 1tb3D1 GLN 64 HE21 0.10 0.41 -0.03 -0.04 6.97 7.41 1tb3D1 GLN 64 HE22 0.33 -0.12 -0.12 -0.04 7.69 7.75 1tb3D1 GLY 65 H 0.13 0.03 -0.37 -0.55 8.43 7.67 1tb3D1 GLY 65 HA2 0.05 -0.01 0.20 -0.51 4.01 3.74 1tb3D1 GLY 65 HA3 0.05 0.12 0.35 -0.51 4.01 4.03 1tb3D1 GLN 66 H 0.09 0.48 -0.64 -0.55 8.47 7.86 1tb3D1 GLN 66 HA -0.15 0.09 0.68 -0.75 4.36 4.23 1tb3D1 GLN 66 HB2 -0.31 0.05 0.03 -0.04 2.15 1.89 1tb3D1 GLN 66 HB3 -0.25 0.03 0.07 -0.04 2.02 1.83 1tb3D1 GLN 66 HG2 -2.96 -0.07 -0.07 -0.04 2.40 -0.75 1tb3D1 GLN 66 HG3 -0.78 0.13 -0.27 -0.04 2.39 1.44 1tb3D1 GLN 66 HE21 -0.24 -0.00 0.02 -0.04 6.97 6.71 1tb3D1 GLN 66 HE22 -0.62 -0.02 0.01 -0.04 7.69 7.01 1tb3D1 GLU 67 H -0.12 0.13 0.18 -0.55 8.60 8.24 1tb3D1 GLU 67 HA -0.02 0.21 0.77 -0.75 4.29 4.49 1tb3D1 GLU 67 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.05 1tb3D1 GLU 67 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.95 1tb3D1 GLU 67 HG2 -0.02 0.10 -0.09 -0.04 2.34 2.29 1tb3D1 GLU 67 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1tb3D1 ILE 68 H -0.01 0.62 0.37 -0.55 8.25 8.68 1tb3D1 ILE 68 HA -0.01 0.29 0.92 -0.75 4.18 4.61 1tb3D1 ILE 68 HB -0.02 0.02 0.23 -0.04 1.89 2.07 1tb3D1 ILE 68 HG12 0.01 0.05 -0.18 -0.04 1.49 1.34 1tb3D1 ILE 68 HG13 -0.03 -0.04 -0.26 -0.04 1.21 0.84 1tb3D1 ILE 68 HG23 0.12 -0.01 -0.35 -0.04 0.93 0.65 1tb3D1 ILE 68 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.58 1tb3D1 SER 69 H -0.02 0.73 0.35 -0.55 8.46 8.97 1tb3D1 SER 69 HA -0.02 -0.04 0.43 -0.75 4.49 4.11 1tb3D1 SER 69 HB2 -0.04 0.01 0.14 -0.04 3.95 4.01 1tb3D1 SER 69 HB3 -0.03 -0.13 0.04 -0.04 3.93 3.78 1tb3D1 ALA 70 H -0.05 0.22 -0.05 -0.55 8.40 7.97 1tb3D1 ALA 70 HA -0.02 0.63 0.60 -0.75 4.34 4.79 1tb3D1 ALA 70 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.26 1tb3D1 PRO 71 HA -0.09 0.12 0.44 -0.51 4.44 4.39 1tb3D1 PRO 71 HB2 -0.03 -0.12 0.18 -0.04 2.28 2.27 1tb3D1 PRO 71 HB3 -0.00 0.26 0.24 -0.04 2.02 2.47 1tb3D1 PRO 71 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1tb3D1 PRO 71 HG3 -0.00 0.09 -0.03 -0.04 2.03 2.05 1tb3D1 PRO 71 HD2 -0.03 -0.02 0.08 -0.04 3.68 3.66 1tb3D1 PRO 71 HD3 -0.02 0.53 0.27 -0.04 3.65 4.39 1tb3D1 ILE 72 H -0.14 0.55 -0.84 -0.55 8.25 7.28 1tb3D1 ILE 72 HA -0.20 0.13 0.86 -0.75 4.18 4.22 1tb3D1 ILE 72 HB -0.12 0.05 -0.02 -0.04 1.89 1.76 1tb3D1 ILE 72 HG12 -0.09 -0.02 -0.24 -0.04 1.49 1.09 1tb3D1 ILE 72 HG13 -0.08 -0.05 -0.58 -0.04 1.21 0.46 1tb3D1 ILE 72 HG23 -0.13 -0.02 -0.22 -0.04 0.93 0.51 1tb3D1 ILE 72 HD13 -0.06 -0.01 -0.26 -0.04 0.88 0.50 1tb3D1 CYS 73 H -0.48 0.60 0.25 -0.55 8.50 8.32 1tb3D1 CYS 73 HA -0.30 0.24 0.98 -0.75 4.58 4.75 1tb3D1 CYS 73 HB2 -1.70 -0.04 -0.08 -0.04 2.97 1.10 1tb3D1 CYS 73 HB3 -0.57 0.29 0.16 -0.04 2.97 2.81 1tb3D1 ILE 74 H -0.13 0.74 0.30 -0.55 8.25 8.61 1tb3D1 ILE 74 HA -0.02 0.03 0.98 -0.75 4.18 4.41 1tb3D1 ILE 74 HB 0.12 -0.06 0.24 -0.04 1.89 2.15 1tb3D1 ILE 74 HG12 -0.13 -0.04 -0.09 -0.04 1.49 1.20 1tb3D1 ILE 74 HG13 -0.13 0.01 -0.14 -0.04 1.21 0.91 1tb3D1 ILE 74 HG23 0.07 0.03 -0.13 -0.04 0.93 0.85 1tb3D1 ILE 74 HD13 -0.26 -0.00 -0.09 -0.04 0.88 0.49 1tb3D1 SER 75 H 0.08 0.48 0.24 -0.55 8.46 8.71 1tb3D1 SER 75 HA 0.04 0.08 0.40 -0.75 4.49 4.26 1tb3D1 SER 75 HB2 0.05 -0.08 -0.38 -0.04 3.95 3.49 1tb3D1 SER 75 HB3 -0.05 0.05 -0.26 -0.04 3.93 3.62 1tb3D1 PRO 76 HA 0.04 0.24 0.41 -0.51 4.44 4.61 1tb3D1 PRO 76 HB2 -0.14 -0.09 -0.15 -0.04 2.28 1.86 1tb3D1 PRO 76 HB3 -0.13 0.10 -0.29 -0.04 2.02 1.66 1tb3D1 PRO 76 HG2 -0.16 -0.03 0.00 -0.04 2.03 1.79 1tb3D1 PRO 76 HG3 -0.20 0.02 -0.09 -0.04 2.03 1.72 1tb3D1 PRO 76 HD2 -0.17 -0.01 0.06 -0.04 3.68 3.52 1tb3D1 PRO 76 HD3 -0.13 0.16 0.01 -0.04 3.65 3.65 1tb3D1 THR 77 H 0.14 0.24 0.15 -0.55 8.28 8.26 1tb3D1 THR 77 HA 0.05 0.09 0.66 -0.75 4.39 4.44 1tb3D1 THR 77 HB 0.10 0.08 -0.09 -0.04 4.32 4.36 1tb3D1 THR 77 HG23 -0.04 0.02 -0.29 -0.04 1.22 0.88 1tb3D1 ALA 78 H 0.13 0.15 0.03 -0.55 8.40 8.17 1tb3D1 ALA 78 HA -0.06 -0.02 0.34 -0.75 4.34 3.84 1tb3D1 ALA 78 HB3 -0.18 0.04 0.06 -0.04 1.41 1.30 1tb3D1 PHE 79 H -0.47 0.59 0.23 -0.55 8.34 8.13 1tb3D1 PHE 79 HA 0.17 -0.09 0.43 -0.75 4.62 4.38 1tb3D1 PHE 79 HB2 0.15 0.09 -0.03 -0.04 3.15 3.32 1tb3D1 PHE 79 HB3 0.09 -0.05 0.08 -0.04 3.06 3.13 1tb3D1 PHE 79 HD2 0.07 -0.01 -0.13 -0.04 7.28 7.18 1tb3D1 PHE 79 HE2 -0.01 0.11 -0.06 -0.04 7.38 7.37 1tb3D1 PHE 79 HZ -0.16 -0.08 0.07 -0.04 7.32 7.10 1tb3D1 HIS 80 H 0.33 0.01 0.09 -0.55 8.41 8.29 1tb3D1 HIS 80 HA 0.22 0.23 0.37 -0.75 4.63 4.70 1tb3D1 HIS 80 HB2 0.22 -0.22 0.04 -0.04 3.26 3.26 1tb3D1 HIS 80 HB3 0.19 0.05 -0.09 -0.04 3.20 3.31 1tb3D1 HIS 80 HD2 0.15 0.12 -0.40 -0.04 6.97 6.79 1tb3D1 HIS 80 HE1 0.01 0.05 -0.06 -0.04 7.75 7.70 1tb3D1 SER 81 H 0.34 0.01 -0.34 -0.55 8.46 7.92 1tb3D1 SER 81 HA 0.28 0.39 0.50 -0.75 4.49 4.91 1tb3D1 SER 81 HB2 0.19 -0.02 0.06 -0.04 3.95 4.14 1tb3D1 SER 81 HB3 0.13 0.05 0.06 -0.04 3.93 4.13 1tb3D1 ILE 82 H 0.26 0.40 -0.38 -0.55 8.25 7.98 1tb3D1 ILE 82 HA 0.11 0.06 0.48 -0.75 4.18 4.08 1tb3D1 ILE 82 HB 0.13 -0.03 0.04 -0.04 1.89 1.99 1tb3D1 ILE 82 HG12 0.30 0.32 0.07 -0.04 1.49 2.14 1tb3D1 ILE 82 HG13 0.25 0.03 -0.40 -0.04 1.21 1.06 1tb3D1 ILE 82 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1tb3D1 ILE 82 HD13 0.37 -0.02 -0.07 -0.04 0.88 1.12 1tb3D1 ALA 83 H 0.25 0.22 -0.37 -0.55 8.40 7.95 1tb3D1 ALA 83 HA 0.26 0.23 0.81 -0.75 4.34 4.89 1tb3D1 ALA 83 HB3 0.23 -0.01 0.01 -0.04 1.41 1.61 1tb3D1 TRP 84 H 0.33 0.26 0.07 -0.55 7.97 8.09 1tb3D1 TRP 84 HA 0.10 0.27 0.60 -0.75 4.62 4.84 1tb3D1 TRP 84 HB2 0.09 0.21 -0.39 -0.04 3.23 3.11 1tb3D1 TRP 84 HB3 0.10 -0.16 -0.02 -0.04 3.23 3.11 1tb3D1 TRP 84 HD1 0.06 -0.17 -0.07 -0.04 7.22 6.99 1tb3D1 TRP 84 HE1 0.04 0.01 0.04 -0.04 10.20 10.24 1tb3D1 TRP 84 HE3 0.09 0.33 0.12 -0.04 7.59 8.09 1tb3D1 TRP 84 HZ2 0.04 -0.02 -0.03 -0.04 7.44 7.39 1tb3D1 TRP 84 HZ3 0.07 0.18 -0.06 -0.04 7.13 7.29 1tb3D1 TRP 84 HH2 0.05 0.03 -0.05 -0.04 7.19 7.18 1tb3D1 PRO 85 HA 0.02 0.12 0.45 -0.51 4.44 4.52 1tb3D1 PRO 85 HB2 -0.29 -0.04 0.09 -0.04 2.28 2.00 1tb3D1 PRO 85 HB3 -0.11 0.07 0.08 -0.04 2.02 2.02 1tb3D1 PRO 85 HG2 -0.48 0.07 0.09 -0.04 2.03 1.67 1tb3D1 PRO 85 HG3 -0.23 0.10 0.09 -0.04 2.03 1.95 1tb3D1 PRO 85 HD2 -1.79 0.06 0.20 -0.04 3.68 2.11 1tb3D1 PRO 85 HD3 -0.54 0.28 0.17 -0.04 3.65 3.52 1tb3D1 ASP 86 H 0.05 0.13 -0.18 -0.55 8.40 7.85 1tb3D1 ASP 86 HA 0.06 0.14 0.40 -0.75 4.63 4.47 1tb3D1 ASP 86 HB2 0.56 0.01 0.06 -0.04 2.71 3.30 1tb3D1 ASP 86 HB3 0.23 -0.16 -0.08 -0.04 2.70 2.65 1tb3D1 GLY 87 H 0.35 0.58 -0.57 -0.55 8.43 8.24 1tb3D1 GLY 87 HA2 0.38 0.15 -0.08 -0.51 4.01 3.94 1tb3D1 GLY 87 HA3 0.42 -0.06 0.23 -0.51 4.01 4.09 1tb3D1 GLU 88 H 0.27 0.06 0.20 -0.55 8.60 8.58 1tb3D1 GLU 88 HA 0.20 0.05 0.37 -0.75 4.29 4.17 1tb3D1 GLU 88 HB2 0.15 0.04 0.10 -0.04 2.09 2.34 1tb3D1 GLU 88 HB3 0.20 0.11 0.08 -0.04 1.99 2.33 1tb3D1 GLU 88 HG2 -0.03 0.11 0.11 -0.04 2.34 2.49 1tb3D1 GLU 88 HG3 -0.50 0.07 0.10 -0.04 2.34 1.97 1tb3D1 LYS 89 H -0.13 0.43 -0.23 -0.55 8.42 7.93 1tb3D1 LYS 89 HA -0.02 0.13 0.44 -0.75 4.32 4.12 1tb3D1 LYS 89 HB2 -0.21 0.16 0.13 -0.04 1.87 1.91 1tb3D1 LYS 89 HB3 -0.08 0.04 0.01 -0.04 1.79 1.71 1tb3D1 LYS 89 HG2 -0.12 0.09 -0.10 -0.04 1.46 1.28 1tb3D1 LYS 89 HG3 -0.55 -0.11 -0.03 -0.04 1.46 0.74 1tb3D1 LYS 89 HD2 -0.11 0.04 -0.01 -0.04 1.69 1.57 1tb3D1 LYS 89 HD3 -0.14 -0.02 -0.07 -0.04 1.68 1.40 1tb3D1 LYS 89 HE2 -1.33 -0.03 -0.01 -0.04 2.99 1.58 1tb3D1 LYS 89 HE3 -0.34 -0.01 0.04 -0.04 2.99 2.63 1tb3D1 SER 90 H 0.06 0.30 -0.34 -0.55 8.46 7.93 1tb3D1 SER 90 HA -0.00 0.11 0.42 -0.75 4.49 4.26 1tb3D1 SER 90 HB2 0.06 0.16 -0.04 -0.04 3.95 4.09 1tb3D1 SER 90 HB3 -0.12 -0.09 -0.09 -0.04 3.93 3.60 1tb3D1 THR 91 H 0.03 0.25 -0.26 -0.55 8.28 7.76 1tb3D1 THR 91 HA -0.16 0.01 0.29 -0.75 4.39 3.77 1tb3D1 THR 91 HB -0.14 0.10 0.08 -0.04 4.32 4.31 1tb3D1 THR 91 HG23 -0.56 0.00 -0.13 -0.04 1.22 0.49 1tb3D1 ALA 92 H -0.01 0.68 -0.17 -0.55 8.40 8.36 1tb3D1 ALA 92 HA 0.07 -0.00 0.32 -0.75 4.34 3.98 1tb3D1 ALA 92 HB3 0.15 0.04 0.04 -0.04 1.41 1.59 1tb3D1 ARG 93 H -0.02 0.42 -0.24 -0.55 8.46 8.06 1tb3D1 ARG 93 HA -0.02 0.08 0.40 -0.75 4.34 4.05 1tb3D1 ARG 93 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.94 1tb3D1 ARG 93 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 1tb3D1 ARG 93 HG2 -0.01 0.21 0.00 -0.04 1.67 1.83 1tb3D1 ARG 93 HG3 -0.01 0.31 0.11 -0.04 1.67 2.04 1tb3D1 ARG 93 HD2 -0.00 -0.13 0.02 -0.04 3.22 3.07 1tb3D1 ARG 93 HD3 -0.00 0.01 0.05 -0.04 3.22 3.24 1tb3D1 ALA 94 H -0.09 0.49 -0.15 -0.55 8.40 8.11 1tb3D1 ALA 94 HA -0.08 0.03 0.41 -0.75 4.34 3.95 1tb3D1 ALA 94 HB3 -0.13 0.00 0.05 -0.04 1.41 1.30 1tb3D1 ALA 95 H -0.14 0.67 -0.10 -0.55 8.40 8.28 1tb3D1 ALA 95 HA -0.10 -0.03 0.34 -0.75 4.34 3.80 1tb3D1 ALA 95 HB3 -0.09 0.03 0.00 -0.04 1.41 1.31 1tb3D1 GLN 96 H -0.02 0.56 -0.19 -0.55 8.47 8.27 1tb3D1 GLN 96 HA 0.01 0.01 0.47 -0.75 4.36 4.09 1tb3D1 GLN 96 HB2 0.01 0.02 0.11 -0.04 2.15 2.24 1tb3D1 GLN 96 HB3 -0.01 0.11 0.19 -0.04 2.02 2.27 1tb3D1 GLN 96 HG2 -0.01 0.02 -0.33 -0.04 2.40 2.04 1tb3D1 GLN 96 HG3 0.00 0.01 -0.17 -0.04 2.39 2.20 1tb3D1 GLN 96 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 1tb3D1 GLN 96 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 1tb3D1 GLU 97 H -0.03 0.50 -0.09 -0.55 8.60 8.42 1tb3D1 GLU 97 HA -0.02 0.06 0.48 -0.75 4.29 4.05 1tb3D1 GLU 97 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 1tb3D1 GLU 97 HB3 -0.04 0.03 0.13 -0.04 1.99 2.07 1tb3D1 GLU 97 HG2 -0.04 0.01 -0.18 -0.04 2.34 2.09 1tb3D1 GLU 97 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.34 1tb3D1 ALA 98 H -0.05 0.45 -0.25 -0.55 8.40 8.01 1tb3D1 ALA 98 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1tb3D1 ALA 98 HB3 -0.07 -0.03 0.03 -0.04 1.41 1.30 1tb3D1 ASN 99 H -0.02 0.26 -0.53 -0.55 8.53 7.68 1tb3D1 ASN 99 HA 0.01 0.10 0.40 -0.75 4.76 4.51 1tb3D1 ASN 99 HB2 -0.02 0.07 -0.10 -0.04 2.88 2.79 1tb3D1 ASN 99 HB3 -0.02 0.02 0.17 -0.04 2.79 2.91 1tb3D1 ASN 99 HD21 -0.03 0.06 -0.02 -0.04 7.03 7.00 1tb3D1 ASN 99 HD22 -0.02 -0.05 0.03 -0.04 7.74 7.65 1tb3D1 ILE 100 H -0.02 0.41 0.10 -0.55 8.25 8.19 1tb3D1 ILE 100 HA -0.02 0.13 0.83 -0.75 4.18 4.36 1tb3D1 ILE 100 HB -0.17 -0.06 0.16 -0.04 1.89 1.77 1tb3D1 ILE 100 HG12 -0.12 -0.00 -0.06 -0.04 1.49 1.26 1tb3D1 ILE 100 HG13 -0.08 0.01 -0.10 -0.04 1.21 1.01 1tb3D1 ILE 100 HG23 -0.09 0.05 -0.08 -0.04 0.93 0.78 1tb3D1 ILE 100 HD13 -0.12 -0.06 -0.35 -0.04 0.88 0.31 1tb3D1 CYS 101 H -0.25 0.11 0.06 -0.55 8.50 7.87 1tb3D1 CYS 101 HA -0.48 0.36 0.63 -0.75 4.58 4.34 1tb3D1 CYS 101 HB2 -0.86 0.08 -0.11 -0.04 2.97 2.04 1tb3D1 CYS 101 HB3 -0.76 -0.09 -0.03 -0.04 2.97 2.04 1tb3D1 TYR 102 H -0.22 0.64 0.29 -0.55 8.29 8.45 1tb3D1 TYR 102 HA -0.13 0.04 0.90 -0.75 4.56 4.62 1tb3D1 TYR 102 HB2 -0.09 -0.01 -0.05 -0.04 3.06 2.87 1tb3D1 TYR 102 HB3 -0.10 0.16 0.14 -0.04 2.98 3.14 1tb3D1 TYR 102 HD2 -0.02 0.08 -0.14 -0.04 7.15 7.04 1tb3D1 TYR 102 HE2 0.04 0.03 -0.12 -0.04 6.85 6.75 1tb3D1 VAL 103 H 0.12 0.64 0.08 -0.55 8.24 8.53 1tb3D1 VAL 103 HA -0.01 0.08 0.62 -0.75 4.13 4.07 1tb3D1 VAL 103 HB 0.01 0.00 0.03 -0.04 2.12 2.12 1tb3D1 VAL 103 HG13 -0.02 -0.03 -0.35 -0.04 0.97 0.53 1tb3D1 VAL 103 HG23 -0.03 0.00 -0.20 -0.04 0.95 0.68 1tb3D1 ILE 104 H -0.08 0.67 0.26 -0.55 8.25 8.55 1tb3D1 ILE 104 HA -0.24 0.01 0.56 -0.75 4.18 3.75 1tb3D1 ILE 104 HB 0.15 0.04 0.16 -0.04 1.89 2.20 1tb3D1 ILE 104 HG12 -1.26 -0.08 -0.11 -0.04 1.49 -0.00 1tb3D1 ILE 104 HG13 -0.50 0.20 -0.01 -0.04 1.21 0.86 1tb3D1 ILE 104 HG23 0.03 0.03 -0.04 -0.04 0.93 0.90 1tb3D1 ILE 104 HD13 0.09 0.00 -0.05 -0.04 0.88 0.88 1tb3D1 SER 105 H -0.05 0.10 0.13 -0.55 8.46 8.09 1tb3D1 SER 105 HA -0.19 0.11 0.47 -0.75 4.49 4.13 1tb3D1 SER 105 HB2 -0.02 -0.05 -0.31 -0.04 3.95 3.54 1tb3D1 SER 105 HB3 -0.06 0.05 -0.18 -0.04 3.93 3.69 1tb3D1 SER 106 H -0.34 0.10 0.15 -0.55 8.46 7.83 1tb3D1 SER 106 HA -0.23 0.15 0.53 -0.75 4.49 4.19 1tb3D1 SER 106 HB2 -0.58 0.20 0.21 -0.04 3.95 3.75 1tb3D1 SER 106 HB3 -0.59 -0.04 0.08 -0.04 3.93 3.35 1tb3D1 TYR 107 H -0.15 -0.07 -0.34 -0.55 8.29 7.18 1tb3D1 TYR 107 HA -0.08 0.35 0.91 -0.75 4.56 4.99 1tb3D1 TYR 107 HB2 -0.41 -0.13 0.13 -0.04 3.06 2.61 1tb3D1 TYR 107 HB3 -0.66 0.07 0.17 -0.04 2.98 2.52 1tb3D1 TYR 107 HD2 0.04 0.04 -0.03 -0.04 7.15 7.16 1tb3D1 TYR 107 HE2 -0.18 0.03 -0.05 -0.04 6.85 6.62 1tb3D1 ALA 108 H 0.01 0.32 -0.30 -0.55 8.40 7.89 1tb3D1 ALA 108 HA -0.05 -0.14 0.56 -0.75 4.34 3.96 1tb3D1 ALA 108 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1tb3D1 SER 109 H 0.18 -0.13 0.28 -0.55 8.46 8.24 1tb3D1 SER 109 HA 0.20 0.37 0.64 -0.75 4.49 4.95 1tb3D1 SER 109 HB2 0.34 -0.18 0.18 -0.04 3.95 4.25 1tb3D1 SER 109 HB3 0.04 0.18 0.12 -0.04 3.93 4.23 1tb3D1 TYR 110 H 0.29 -0.11 0.02 -0.55 8.29 7.94 1tb3D1 TYR 110 HA 0.07 0.33 0.96 -0.75 4.56 5.17 1tb3D1 TYR 110 HB2 0.08 -0.13 0.02 -0.04 3.06 2.99 1tb3D1 TYR 110 HB3 0.07 0.02 0.03 -0.04 2.98 3.06 1tb3D1 TYR 110 HD2 0.09 -0.19 -0.02 -0.04 7.15 6.99 1tb3D1 TYR 110 HE2 0.09 0.02 -0.13 -0.04 6.85 6.79 1tb3D1 SER 111 H 0.15 0.14 0.14 -0.55 8.46 8.34 1tb3D1 SER 111 HA 0.06 0.18 0.43 -0.75 4.49 4.41 1tb3D1 SER 111 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 1tb3D1 SER 111 HB3 0.06 0.15 0.15 -0.04 3.93 4.24 1tb3D1 LEU 112 H -0.01 0.22 0.17 -0.55 8.37 8.20 1tb3D1 LEU 112 HA 0.07 0.08 0.38 -0.75 4.35 4.13 1tb3D1 LEU 112 HB2 -0.10 -0.01 0.08 -0.04 1.64 1.57 1tb3D1 LEU 112 HB3 -0.00 0.11 0.02 -0.04 1.64 1.73 1tb3D1 LEU 112 HG -0.21 -0.04 0.10 -0.04 1.64 1.45 1tb3D1 LEU 112 HD13 -1.08 0.02 -0.03 -0.04 0.93 -0.20 1tb3D1 LEU 112 HD23 -0.15 0.02 -0.01 -0.04 0.89 0.70 1tb3D1 GLU 113 H 0.03 0.03 -0.22 -0.55 8.60 7.89 1tb3D1 GLU 113 HA 0.04 0.18 0.37 -0.75 4.29 4.13 1tb3D1 GLU 113 HB2 0.04 -0.11 0.06 -0.04 2.09 2.03 1tb3D1 GLU 113 HB3 0.03 0.08 -0.06 -0.04 1.99 2.00 1tb3D1 GLU 113 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1tb3D1 GLU 113 HG3 0.01 0.10 0.01 -0.04 2.34 2.43 1tb3D1 ASP 114 H 0.08 0.01 -0.22 -0.55 8.40 7.72 1tb3D1 ASP 114 HA 0.06 0.10 0.35 -0.75 4.63 4.38 1tb3D1 ASP 114 HB2 0.19 0.00 0.07 -0.04 2.71 2.93 1tb3D1 ASP 114 HB3 0.13 0.03 -0.01 -0.04 2.70 2.80 1tb3D1 ILE 115 H 0.09 0.47 -0.30 -0.55 8.25 7.96 1tb3D1 ILE 115 HA 0.04 -0.04 0.30 -0.75 4.18 3.73 1tb3D1 ILE 115 HB 0.11 0.11 0.09 -0.04 1.89 2.16 1tb3D1 ILE 115 HG12 0.11 -0.18 -0.16 -0.04 1.49 1.22 1tb3D1 ILE 115 HG13 0.15 0.17 -0.17 -0.04 1.21 1.31 1tb3D1 ILE 115 HG23 0.13 0.01 -0.19 -0.04 0.93 0.84 1tb3D1 ILE 115 HD13 0.12 -0.04 -0.10 -0.04 0.88 0.83 1tb3D1 VAL 116 H 0.05 0.68 -0.03 -0.55 8.24 8.39 1tb3D1 VAL 116 HA -0.04 0.07 0.24 -0.75 4.13 3.65 1tb3D1 VAL 116 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 1tb3D1 VAL 116 HG13 -0.06 0.04 -0.08 -0.04 0.97 0.84 1tb3D1 VAL 116 HG23 -0.06 0.02 0.05 -0.04 0.95 0.92 1tb3D1 ALA 117 H 0.02 0.50 -0.29 -0.55 8.40 8.08 1tb3D1 ALA 117 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1tb3D1 ALA 117 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1tb3D1 ALA 118 H 0.01 0.40 -0.31 -0.55 8.40 7.95 1tb3D1 ALA 118 HA 0.00 -0.02 0.46 -0.75 4.34 4.03 1tb3D1 ALA 118 HB3 -0.01 0.00 0.14 -0.04 1.41 1.50 1tb3D1 ALA 119 H 0.00 0.38 -0.46 -0.55 8.40 7.77 1tb3D1 ALA 119 HA -0.00 0.09 0.65 -0.75 4.34 4.33 1tb3D1 ALA 119 HB3 0.01 -0.04 -0.15 -0.04 1.41 1.20 1tb3D1 PRO 120 HA -0.03 0.14 0.42 -0.51 4.44 4.47 1tb3D1 PRO 120 HB2 -0.01 -0.08 0.09 -0.04 2.28 2.24 1tb3D1 PRO 120 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 1tb3D1 PRO 120 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.02 1tb3D1 PRO 120 HG3 -0.01 0.07 0.12 -0.04 2.03 2.17 1tb3D1 PRO 120 HD2 -0.00 0.00 0.06 -0.04 3.68 3.69 1tb3D1 PRO 120 HD3 -0.00 0.29 -0.33 -0.04 3.65 3.57 1tb3D1 GLU 121 H -0.01 0.04 -0.16 -0.55 8.60 7.93 1tb3D1 GLU 121 HA -0.01 0.19 0.59 -0.75 4.29 4.30 1tb3D1 GLU 121 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 1tb3D1 GLU 121 HB3 -0.01 0.01 0.11 -0.04 1.99 2.07 1tb3D1 GLU 121 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1tb3D1 GLU 121 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 1tb3D1 GLY 122 H -0.01 0.45 -0.34 -0.55 8.43 7.99 1tb3D1 GLY 122 HA2 0.04 -0.05 0.39 -0.51 4.01 3.88 1tb3D1 GLY 122 HA3 0.02 0.01 0.26 -0.51 4.01 3.80 1tb3D1 PHE 123 H 0.16 0.13 0.17 -0.55 8.34 8.24 1tb3D1 PHE 123 HA -0.03 0.14 0.61 -0.75 4.62 4.59 1tb3D1 PHE 123 HB2 -0.03 0.08 0.06 -0.04 3.15 3.21 1tb3D1 PHE 123 HB3 -0.07 0.06 0.01 -0.04 3.06 3.02 1tb3D1 PHE 123 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.10 1tb3D1 PHE 123 HE2 0.13 0.01 -0.13 -0.04 7.38 7.35 1tb3D1 PHE 123 HZ 0.39 0.05 -0.13 -0.04 7.32 7.60 1tb3D1 ARG 124 H 0.11 0.30 0.21 -0.55 8.46 8.54 1tb3D1 ARG 124 HA -0.35 -0.06 0.75 -0.75 4.34 3.93 1tb3D1 ARG 124 HB2 -0.16 0.08 0.13 -0.04 1.90 1.91 1tb3D1 ARG 124 HB3 -0.15 0.01 -0.23 -0.04 1.80 1.39 1tb3D1 ARG 124 HG2 -0.31 0.24 -0.15 -0.04 1.67 1.41 1tb3D1 ARG 124 HG3 -0.81 -0.10 -0.13 -0.04 1.67 0.58 1tb3D1 ARG 124 HD2 -1.08 0.04 -0.12 -0.04 3.22 2.02 1tb3D1 ARG 124 HD3 -0.47 -0.11 -0.10 -0.04 3.22 2.50 1tb3D1 TRP 125 H 0.02 0.34 0.12 -0.55 7.97 7.90 1tb3D1 TRP 125 HA 0.10 0.18 0.83 -0.75 4.62 4.98 1tb3D1 TRP 125 HB2 -0.10 -0.09 -0.16 -0.04 3.23 2.84 1tb3D1 TRP 125 HB3 -0.06 -0.01 -0.19 -0.04 3.23 2.92 1tb3D1 TRP 125 HD1 -0.12 0.11 -0.63 -0.04 7.22 6.55 1tb3D1 TRP 125 HE1 0.13 0.13 -0.27 -0.04 10.20 10.14 1tb3D1 TRP 125 HE3 -0.17 -0.06 -0.29 -0.04 7.59 7.02 1tb3D1 TRP 125 HZ2 0.13 0.06 -0.29 -0.04 7.44 7.30 1tb3D1 TRP 125 HZ3 -0.25 -0.07 -0.29 -0.04 7.13 6.48 1tb3D1 TRP 125 HH2 -0.26 -0.02 -0.25 -0.04 7.19 6.62 1tb3D1 PHE 126 H 0.20 0.59 0.26 -0.55 8.34 8.83 1tb3D1 PHE 126 HA -0.15 0.16 1.00 -0.75 4.62 4.89 1tb3D1 PHE 126 HB2 -0.87 0.05 -0.11 -0.04 3.15 2.18 1tb3D1 PHE 126 HB3 -0.32 0.02 0.11 -0.04 3.06 2.84 1tb3D1 PHE 126 HD2 -0.35 -0.00 -0.08 -0.04 7.28 6.80 1tb3D1 PHE 126 HE2 -0.27 0.01 -0.14 -0.04 7.38 6.93 1tb3D1 PHE 126 HZ -0.23 -0.02 -0.03 -0.04 7.32 7.00 1tb3D1 GLN 127 H -0.46 0.74 0.15 -0.55 8.47 8.36 1tb3D1 GLN 127 HA -0.47 0.29 0.87 -0.75 4.36 4.30 1tb3D1 GLN 127 HB2 -0.28 -0.03 -0.08 -0.04 2.15 1.72 1tb3D1 GLN 127 HB3 -0.41 -0.05 0.15 -0.04 2.02 1.67 1tb3D1 GLN 127 HG2 -0.49 0.13 -0.13 -0.04 2.40 1.87 1tb3D1 GLN 127 HG3 -0.35 -0.04 -0.12 -0.04 2.39 1.84 1tb3D1 GLN 127 HE21 -2.57 -0.01 -0.17 -0.04 6.97 4.17 1tb3D1 GLN 127 HE22 -1.06 -0.01 -0.21 -0.04 7.69 6.37 1tb3D1 LEU 128 H -0.61 0.50 0.23 -0.55 8.37 7.93 1tb3D1 LEU 128 HA -0.74 0.12 0.99 -0.75 4.35 3.97 1tb3D1 LEU 128 HB2 -0.71 0.03 -0.18 -0.04 1.64 0.75 1tb3D1 LEU 128 HB3 -0.41 0.02 0.04 -0.04 1.64 1.25 1tb3D1 LEU 128 HG -0.25 -0.05 -0.48 -0.04 1.64 0.82 1tb3D1 LEU 128 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1tb3D1 LEU 128 HD23 -0.14 0.00 -0.11 -0.04 0.89 0.61 1tb3D1 TYR 129 H -0.28 0.16 0.11 -0.55 8.29 7.73 1tb3D1 TYR 129 HA -0.29 0.08 0.66 -0.75 4.56 4.26 1tb3D1 TYR 129 HB2 -0.30 -0.04 0.15 -0.04 3.06 2.83 1tb3D1 TYR 129 HB3 -0.14 0.12 -0.01 -0.04 2.98 2.91 1tb3D1 TYR 129 HD2 -0.45 0.02 0.00 -0.04 7.15 6.68 1tb3D1 TYR 129 HE2 -0.05 -0.04 -0.06 -0.04 6.85 6.66 1tb3D1 MET 130 H -0.34 0.15 0.16 -0.55 8.47 7.89 1tb3D1 MET 130 HA -0.27 0.01 0.36 -0.75 4.52 3.86 1tb3D1 MET 130 HB2 -0.85 0.01 0.13 -0.04 2.15 1.41 1tb3D1 MET 130 HB3 -0.38 -0.03 -0.06 -0.04 2.03 1.52 1tb3D1 MET 130 HG2 -0.59 -0.01 -0.02 -0.04 2.63 1.96 1tb3D1 MET 130 HG3 -0.90 -0.00 0.03 -0.04 2.56 1.65 1tb3D1 MET 130 HE3 -0.33 -0.02 -0.09 -0.04 2.10 1.62 1tb3D1 LYS 131 H -0.21 0.11 0.12 -0.55 8.42 7.88 1tb3D1 LYS 131 HA -0.09 0.26 0.89 -0.75 4.32 4.62 1tb3D1 LYS 131 HB2 -0.18 0.01 0.04 -0.04 1.87 1.70 1tb3D1 LYS 131 HB3 -0.19 -0.15 0.17 -0.04 1.79 1.57 1tb3D1 LYS 131 HG2 -0.15 0.12 -0.15 -0.04 1.46 1.25 1tb3D1 LYS 131 HG3 -0.17 0.11 -0.10 -0.04 1.46 1.26 1tb3D1 LYS 131 HD2 -0.31 -0.03 0.03 -0.04 1.69 1.34 1tb3D1 LYS 131 HD3 -0.38 0.05 -0.01 -0.04 1.68 1.30 1tb3D1 LYS 131 HE2 -3.02 0.04 -0.01 -0.04 2.99 -0.04 1tb3D1 LYS 131 HE3 -0.86 -0.11 0.04 -0.04 2.99 2.02 1tb3D1 SER 132 H -0.04 0.18 0.14 -0.55 8.46 8.19 1tb3D1 SER 132 HA 0.15 0.11 0.42 -0.75 4.49 4.41 1tb3D1 SER 132 HB2 0.03 -0.04 0.13 -0.04 3.95 4.03 1tb3D1 SER 132 HB3 0.09 0.03 0.04 -0.04 3.93 4.06 1tb3D1 ASP 133 H -0.02 0.08 -0.08 -0.55 8.40 7.83 1tb3D1 ASP 133 HA 0.14 0.13 0.55 -0.75 4.63 4.70 1tb3D1 ASP 133 HB2 0.03 0.11 0.13 -0.04 2.71 2.93 1tb3D1 ASP 133 HB3 0.00 0.02 0.20 -0.04 2.70 2.88 1tb3D1 TRP 134 H 0.43 0.35 0.28 -0.55 7.97 8.49 1tb3D1 TRP 134 HA 0.11 0.09 0.52 -0.75 4.62 4.58 1tb3D1 TRP 134 HB2 0.05 0.04 0.14 -0.04 3.23 3.42 1tb3D1 TRP 134 HB3 0.05 0.02 0.12 -0.04 3.23 3.38 1tb3D1 TRP 134 HD1 0.07 0.26 0.14 -0.04 7.22 7.65 1tb3D1 TRP 134 HE1 0.10 -0.03 0.01 -0.04 10.20 10.23 1tb3D1 TRP 134 HE3 0.06 -0.03 0.01 -0.04 7.59 7.59 1tb3D1 TRP 134 HZ2 0.24 -0.07 -0.00 -0.04 7.44 7.57 1tb3D1 TRP 134 HZ3 0.09 0.03 -0.12 -0.04 7.13 7.09 1tb3D1 TRP 134 HH2 0.31 0.11 -0.00 -0.04 7.19 7.57 1tb3D1 ASP 135 H 0.20 0.06 -0.33 -0.55 8.40 7.78 1tb3D1 ASP 135 HA 0.13 0.17 0.54 -0.75 4.63 4.71 1tb3D1 ASP 135 HB2 0.12 -0.06 0.06 -0.04 2.71 2.79 1tb3D1 ASP 135 HB3 0.09 0.07 -0.03 -0.04 2.70 2.79 1tb3D1 PHE 136 H 0.22 0.11 -0.19 -0.55 8.34 7.93 1tb3D1 PHE 136 HA -0.01 0.10 0.43 -0.75 4.62 4.39 1tb3D1 PHE 136 HB2 -0.01 0.00 0.09 -0.04 3.15 3.19 1tb3D1 PHE 136 HB3 -0.04 0.15 0.17 -0.04 3.06 3.30 1tb3D1 PHE 136 HD2 -0.08 0.00 -0.06 -0.04 7.28 7.10 1tb3D1 PHE 136 HE2 -0.07 0.07 -0.03 -0.04 7.38 7.31 1tb3D1 PHE 136 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 1tb3D1 ASN 137 H 0.07 0.18 -0.27 -0.55 8.53 7.96 1tb3D1 ASN 137 HA -0.35 0.06 0.37 -0.75 4.76 4.09 1tb3D1 ASN 137 HB2 -0.16 0.04 0.21 -0.04 2.88 2.92 1tb3D1 ASN 137 HB3 -0.39 0.05 -0.01 -0.04 2.79 2.40 1tb3D1 ASN 137 HD21 -0.91 0.07 0.04 -0.04 7.03 6.19 1tb3D1 ASN 137 HD22 -2.48 0.03 -0.01 -0.04 7.74 5.24 1tb3D1 LYS 138 H 0.07 0.64 -0.02 -0.55 8.42 8.56 1tb3D1 LYS 138 HA 0.02 0.07 0.43 -0.75 4.32 4.09 1tb3D1 LYS 138 HB2 0.07 0.06 0.13 -0.04 1.87 2.09 1tb3D1 LYS 138 HB3 0.17 0.04 0.17 -0.04 1.79 2.12 1tb3D1 LYS 138 HG2 0.09 0.02 0.19 -0.04 1.46 1.72 1tb3D1 LYS 138 HG3 0.04 0.02 -0.18 -0.04 1.46 1.29 1tb3D1 LYS 138 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 1tb3D1 LYS 138 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 1tb3D1 LYS 138 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 1tb3D1 LYS 138 HE3 0.06 0.04 0.04 -0.04 2.99 3.09 1tb3D1 GLN 139 H -0.06 0.36 -0.43 -0.55 8.47 7.78 1tb3D1 GLN 139 HA -0.05 0.07 0.53 -0.75 4.36 4.15 1tb3D1 GLN 139 HB2 -0.07 0.11 0.17 -0.04 2.15 2.31 1tb3D1 GLN 139 HB3 -0.06 -0.05 0.03 -0.04 2.02 1.90 1tb3D1 GLN 139 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 1tb3D1 GLN 139 HG3 0.01 -0.01 0.05 -0.04 2.39 2.39 1tb3D1 GLN 139 HE21 0.05 -0.07 -0.05 -0.04 6.97 6.86 1tb3D1 GLN 139 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 1tb3D1 MET 140 H -0.32 0.49 -0.20 -0.55 8.47 7.90 1tb3D1 MET 140 HA -0.27 0.01 0.49 -0.75 4.52 4.00 1tb3D1 MET 140 HB2 -0.50 0.15 0.21 -0.04 2.15 1.96 1tb3D1 MET 140 HB3 -0.23 -0.06 -0.02 -0.04 2.03 1.67 1tb3D1 MET 140 HG2 -0.95 0.08 0.09 -0.04 2.63 1.80 1tb3D1 MET 140 HG3 -1.40 -0.06 -0.00 -0.04 2.56 1.06 1tb3D1 MET 140 HE3 0.10 -0.00 0.02 -0.04 2.10 2.17 1tb3D1 VAL 141 H -0.15 0.53 -0.10 -0.55 8.24 7.97 1tb3D1 VAL 141 HA -0.07 0.01 0.40 -0.75 4.13 3.72 1tb3D1 VAL 141 HB -0.03 0.11 0.15 -0.04 2.12 2.31 1tb3D1 VAL 141 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1tb3D1 VAL 141 HG23 -0.06 0.05 -0.01 -0.04 0.95 0.89 1tb3D1 GLN 142 H -0.06 0.61 -0.09 -0.55 8.47 8.39 1tb3D1 GLN 142 HA -0.02 0.04 0.42 -0.75 4.36 4.04 1tb3D1 GLN 142 HB2 -0.04 0.03 0.15 -0.04 2.15 2.26 1tb3D1 GLN 142 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 1tb3D1 GLN 142 HG2 -0.00 0.00 0.10 -0.04 2.40 2.46 1tb3D1 GLN 142 HG3 -0.01 0.31 0.20 -0.04 2.39 2.85 1tb3D1 GLN 142 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 1tb3D1 GLN 142 HE22 0.01 0.05 0.04 -0.04 7.69 7.75 1tb3D1 ARG 143 H -0.11 0.44 -0.39 -0.55 8.46 7.84 1tb3D1 ARG 143 HA -0.06 0.00 0.41 -0.75 4.34 3.94 1tb3D1 ARG 143 HB2 -0.12 0.16 0.19 -0.04 1.90 2.09 1tb3D1 ARG 143 HB3 -0.21 0.13 0.19 -0.04 1.80 1.86 1tb3D1 ARG 143 HG2 -0.15 -0.04 -0.10 -0.04 1.67 1.34 1tb3D1 ARG 143 HG3 -0.08 -0.02 0.06 -0.04 1.67 1.59 1tb3D1 ARG 143 HD2 -0.09 0.00 0.01 -0.04 3.22 3.10 1tb3D1 ARG 143 HD3 -0.17 0.02 0.02 -0.04 3.22 3.05 1tb3D1 ALA 144 H -0.20 0.49 -0.25 -0.55 8.40 7.90 1tb3D1 ALA 144 HA -0.31 -0.03 0.43 -0.75 4.34 3.68 1tb3D1 ALA 144 HB3 -0.38 0.02 0.09 -0.04 1.41 1.10 1tb3D1 GLU 145 H -0.03 0.61 -0.01 -0.55 8.60 8.62 1tb3D1 GLU 145 HA 0.07 0.13 0.40 -0.75 4.29 4.14 1tb3D1 GLU 145 HB2 0.00 0.06 0.19 -0.04 2.09 2.31 1tb3D1 GLU 145 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1tb3D1 GLU 145 HG2 0.03 0.02 0.02 -0.04 2.34 2.36 1tb3D1 GLU 145 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1tb3D1 ALA 146 H 0.00 0.54 -0.25 -0.55 8.40 8.15 1tb3D1 ALA 146 HA 0.02 0.02 0.41 -0.75 4.34 4.03 1tb3D1 ALA 146 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1tb3D1 LEU 147 H 0.07 0.36 -0.27 -0.55 8.37 7.99 1tb3D1 LEU 147 HA 0.04 0.06 0.54 -0.75 4.35 4.23 1tb3D1 LEU 147 HB2 0.33 0.04 0.13 -0.04 1.64 2.10 1tb3D1 LEU 147 HB3 0.18 -0.05 0.10 -0.04 1.64 1.83 1tb3D1 LEU 147 HG 0.02 0.12 0.03 -0.04 1.64 1.77 1tb3D1 LEU 147 HD13 0.02 -0.05 -0.15 -0.04 0.93 0.70 1tb3D1 LEU 147 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1tb3D1 GLY 148 H 0.08 0.36 -0.57 -0.55 8.43 7.75 1tb3D1 GLY 148 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1tb3D1 GLY 148 HA3 -0.05 0.14 0.65 -0.51 4.01 4.24 1tb3D1 PHE 149 H 0.35 0.31 -0.09 -0.55 8.34 8.36 1tb3D1 PHE 149 HA 0.09 0.14 0.48 -0.75 4.62 4.58 1tb3D1 PHE 149 HB2 -0.01 -0.03 -0.06 -0.04 3.15 3.01 1tb3D1 PHE 149 HB3 0.07 -0.09 -0.04 -0.04 3.06 2.97 1tb3D1 PHE 149 HD2 -0.02 0.10 -0.31 -0.04 7.28 7.01 1tb3D1 PHE 149 HE2 -0.13 -0.04 -0.06 -0.04 7.38 7.11 1tb3D1 PHE 149 HZ -0.15 -0.10 -0.03 -0.04 7.32 7.01 1tb3D1 LYS 150 H 0.33 0.50 0.36 -0.55 8.42 9.06 1tb3D1 LYS 150 HA 0.16 0.22 0.88 -0.75 4.32 4.82 1tb3D1 LYS 150 HB2 0.69 -0.06 0.10 -0.04 1.87 2.56 1tb3D1 LYS 150 HB3 0.33 -0.02 0.21 -0.04 1.79 2.27 1tb3D1 LYS 150 HG2 0.15 0.05 -0.06 -0.04 1.46 1.57 1tb3D1 LYS 150 HG3 0.26 0.12 0.10 -0.04 1.46 1.90 1tb3D1 LYS 150 HD2 0.18 -0.07 0.04 -0.04 1.69 1.80 1tb3D1 LYS 150 HD3 0.11 -0.02 0.04 -0.04 1.68 1.77 1tb3D1 LYS 150 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 1tb3D1 LYS 150 HE3 0.05 0.02 0.02 -0.04 2.99 3.03 1tb3D1 ALA 151 H 0.12 0.19 -0.10 -0.55 8.40 8.06 1tb3D1 ALA 151 HA -0.23 0.17 0.39 -0.75 4.34 3.91 1tb3D1 ALA 151 HB3 -1.43 0.03 -0.13 -0.04 1.41 -0.16 1tb3D1 LEU 152 H -0.26 0.78 0.20 -0.55 8.37 8.54 1tb3D1 LEU 152 HA -0.11 0.19 0.99 -0.75 4.35 4.66 1tb3D1 LEU 152 HB2 -0.09 0.07 -0.03 -0.04 1.64 1.55 1tb3D1 LEU 152 HB3 -0.13 -0.07 -0.01 -0.04 1.64 1.39 1tb3D1 LEU 152 HG -0.15 -0.01 -0.02 -0.04 1.64 1.42 1tb3D1 LEU 152 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1tb3D1 LEU 152 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.69 1tb3D1 VAL 153 H -0.22 0.87 0.30 -0.55 8.24 8.65 1tb3D1 VAL 153 HA -0.19 0.26 1.02 -0.75 4.13 4.47 1tb3D1 VAL 153 HB -0.18 -0.06 -0.13 -0.04 2.12 1.71 1tb3D1 VAL 153 HG13 -0.17 -0.02 -0.32 -0.04 0.97 0.41 1tb3D1 VAL 153 HG23 0.06 -0.00 -0.32 -0.04 0.95 0.66 1tb3D1 ILE 154 H -0.17 0.81 0.30 -0.55 8.25 8.63 1tb3D1 ILE 154 HA -0.35 0.21 0.98 -0.75 4.18 4.27 1tb3D1 ILE 154 HB -0.15 -0.03 0.09 -0.04 1.89 1.76 1tb3D1 ILE 154 HG12 -0.17 0.00 -0.25 -0.04 1.49 1.03 1tb3D1 ILE 154 HG13 -0.13 0.01 -0.09 -0.04 1.21 0.95 1tb3D1 ILE 154 HG23 -0.34 0.00 -0.18 -0.04 0.93 0.37 1tb3D1 ILE 154 HD13 -0.35 0.03 -0.08 -0.04 0.88 0.44 1tb3D1 THR 155 H -0.40 0.23 0.05 -0.55 8.28 7.61 1tb3D1 THR 155 HA -0.12 0.11 0.74 -0.75 4.39 4.36 1tb3D1 THR 155 HB -0.40 0.04 0.07 -0.04 4.32 3.99 1tb3D1 THR 155 HG23 0.12 -0.02 -0.17 -0.04 1.22 1.11 1tb3D1 ILE 156 H -0.05 0.71 0.33 -0.55 8.25 8.68 1tb3D1 ILE 156 HA -0.05 0.24 0.83 -0.75 4.18 4.44 1tb3D1 ILE 156 HB -0.16 0.02 0.03 -0.04 1.89 1.74 1tb3D1 ILE 156 HG12 -0.04 0.16 -0.17 -0.04 1.49 1.40 1tb3D1 ILE 156 HG13 -0.03 0.03 -0.43 -0.04 1.21 0.74 1tb3D1 ILE 156 HG23 -0.16 0.03 -0.17 -0.04 0.93 0.59 1tb3D1 ILE 156 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.53 1tb3D1 ASP 157 H 0.04 0.11 0.00 -0.55 8.40 8.00 1tb3D1 ASP 157 HA 0.01 0.24 0.79 -0.75 4.63 4.91 1tb3D1 ASP 157 HB2 0.03 -0.03 0.20 -0.04 2.71 2.86 1tb3D1 ASP 157 HB3 0.04 0.09 0.12 -0.04 2.70 2.91 1tb3D1 THR 158 H 0.04 0.13 -0.62 -0.55 8.28 7.29 1tb3D1 THR 158 HA -0.07 0.30 0.93 -0.75 4.39 4.80 1tb3D1 THR 158 HB 0.21 0.01 -0.01 -0.04 4.32 4.50 1tb3D1 THR 158 HG23 -0.12 0.01 -0.10 -0.04 1.22 0.97 1tb3D1 PRO 159 HA -0.00 0.05 0.44 -0.51 4.44 4.41 1tb3D1 PRO 159 HB2 -0.00 0.10 -0.01 -0.04 2.28 2.33 1tb3D1 PRO 159 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 1tb3D1 PRO 159 HG2 -0.02 0.01 -0.00 -0.04 2.03 1.98 1tb3D1 PRO 159 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.99 1tb3D1 PRO 159 HD2 -0.02 0.19 -0.29 -0.04 3.68 3.51 1tb3D1 PRO 159 HD3 -0.01 0.17 -0.12 -0.04 3.65 3.66 1tb3D1 VAL 160 H -0.04 0.22 -0.20 -0.55 8.24 7.67 1tb3D1 VAL 160 HA -0.05 0.17 0.63 -0.75 4.13 4.12 1tb3D1 VAL 160 HB -0.02 0.07 -0.17 -0.04 2.12 1.96 1tb3D1 VAL 160 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 1tb3D1 VAL 160 HG23 -0.03 0.02 0.07 -0.04 0.95 0.96 1tb3D1 LEU 161 H -0.05 0.13 0.11 -0.55 8.37 8.01 1tb3D1 LEU 161 HA -0.08 0.05 0.62 -0.75 4.35 4.19 1tb3D1 LEU 161 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.68 1tb3D1 LEU 161 HB3 -0.03 0.12 0.05 -0.04 1.64 1.75 1tb3D1 LEU 161 HG -0.08 -0.01 0.00 -0.04 1.64 1.51 1tb3D1 LEU 161 HD13 -0.03 0.00 0.02 -0.04 0.93 0.89 1tb3D1 LEU 161 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.79 1tb3D1 GLY 162 H -0.08 0.10 0.23 -0.55 8.43 8.13 1tb3D1 GLY 162 HA2 -0.04 0.01 0.43 -0.51 4.01 3.90 1tb3D1 GLY 162 HA3 -0.05 0.32 0.51 -0.51 4.01 4.28 1tb3D1 ASN 163 H -0.02 0.13 0.13 -0.55 8.53 8.23 1tb3D1 ASN 163 HA -0.01 0.19 0.66 -0.75 4.76 4.85 1tb3D1 ASN 163 HB2 -0.01 0.08 0.11 -0.04 2.88 3.03 1tb3D1 ASN 163 HB3 -0.01 -0.11 0.28 -0.04 2.79 2.91 1tb3D1 ASN 163 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.03 1tb3D1 ASN 163 HD22 -0.00 -0.07 0.09 -0.04 7.74 7.71 1tb3D1 ARG 164 H -0.00 0.36 0.07 -0.55 8.46 8.33 1tb3D1 ARG 164 HA -0.02 0.26 0.73 -0.75 4.34 4.56 1tb3D1 ARG 164 HB2 0.02 -0.04 0.19 -0.04 1.90 2.03 1tb3D1 ARG 164 HB3 -0.01 -0.09 0.04 -0.04 1.80 1.69 1tb3D1 ARG 164 HG2 -0.04 0.30 -0.23 -0.04 1.67 1.65 1tb3D1 ARG 164 HG3 -0.02 -0.07 -0.29 -0.04 1.67 1.25 1tb3D1 ARG 164 HD2 0.04 -0.06 0.04 -0.04 3.22 3.20 1tb3D1 ARG 164 HD3 -0.04 0.02 0.06 -0.04 3.22 3.22 1tb3D1 ARG 165 H -0.01 0.30 0.20 -0.55 8.46 8.41 1tb3D1 ARG 165 HA 0.00 0.05 0.31 -0.75 4.34 3.95 1tb3D1 ARG 165 HB2 -0.00 0.02 0.10 -0.04 1.90 1.99 1tb3D1 ARG 165 HB3 0.00 0.03 0.02 -0.04 1.80 1.81 1tb3D1 ARG 165 HG2 0.00 -0.00 0.05 -0.04 1.67 1.67 1tb3D1 ARG 165 HG3 -0.00 0.00 0.18 -0.04 1.67 1.81 1tb3D1 ARG 165 HD2 0.00 0.13 0.02 -0.04 3.22 3.33 1tb3D1 ARG 165 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.17 1tb3D1 ARG 166 H -0.01 0.14 -0.17 -0.55 8.46 7.87 1tb3D1 ARG 166 HA 0.02 0.09 0.40 -0.75 4.34 4.09 1tb3D1 ARG 166 HB2 -0.01 -0.00 0.06 -0.04 1.90 1.91 1tb3D1 ARG 166 HB3 0.03 0.04 -0.03 -0.04 1.80 1.80 1tb3D1 ARG 166 HG2 0.02 0.04 0.02 -0.04 1.67 1.71 1tb3D1 ARG 166 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.64 1tb3D1 ARG 166 HD2 -0.06 -0.02 0.06 -0.04 3.22 3.17 1tb3D1 ARG 166 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1tb3D1 ASP 167 H 0.03 0.15 -0.18 -0.55 8.40 7.85 1tb3D1 ASP 167 HA 0.05 0.06 0.32 -0.75 4.63 4.31 1tb3D1 ASP 167 HB2 0.05 0.12 0.11 -0.04 2.71 2.94 1tb3D1 ASP 167 HB3 0.06 -0.02 -0.00 -0.04 2.70 2.70 1tb3D1 LYS 168 H 0.01 0.37 -0.25 -0.55 8.42 8.00 1tb3D1 LYS 168 HA 0.00 0.04 0.40 -0.75 4.32 4.00 1tb3D1 LYS 168 HB2 0.00 0.08 0.12 -0.04 1.87 2.04 1tb3D1 LYS 168 HB3 0.00 0.00 -0.04 -0.04 1.79 1.71 1tb3D1 LYS 168 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 1tb3D1 LYS 168 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 1tb3D1 LYS 168 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 1tb3D1 LYS 168 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1tb3D1 LYS 168 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1tb3D1 LYS 168 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1tb3D1 ARG 169 H 0.01 0.60 0.00 -0.55 8.46 8.52 1tb3D1 ARG 169 HA 0.01 0.04 0.49 -0.75 4.34 4.12 1tb3D1 ARG 169 HB2 0.01 0.05 0.17 -0.04 1.90 2.10 1tb3D1 ARG 169 HB3 0.01 -0.03 0.02 -0.04 1.80 1.77 1tb3D1 ARG 169 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1tb3D1 ARG 169 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1tb3D1 ARG 169 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1tb3D1 ARG 169 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1tb3D1 ASN 170 H 0.02 0.41 -0.36 -0.55 8.53 8.05 1tb3D1 ASN 170 HA 0.01 0.08 0.62 -0.75 4.76 4.72 1tb3D1 ASN 170 HB2 0.03 -0.01 0.07 -0.04 2.88 2.92 1tb3D1 ASN 170 HB3 0.02 -0.06 0.12 -0.04 2.79 2.84 1tb3D1 ASN 170 HD21 0.06 -0.09 -0.13 -0.04 7.03 6.84 1tb3D1 ASN 170 HD22 0.06 -0.04 -0.14 -0.04 7.74 7.57 1tb3D1 GLN 171 H 0.00 0.29 -0.70 -0.55 8.47 7.51 1tb3D1 GLN 171 HA -0.01 0.00 0.34 -0.75 4.36 3.94 1tb3D1 GLN 171 HB2 -0.01 0.10 -0.02 -0.04 2.15 2.18 1tb3D1 GLN 171 HB3 -0.01 -0.10 0.12 -0.04 2.02 1.99 1tb3D1 GLN 171 HG2 -0.00 0.14 -0.05 -0.04 2.40 2.44 1tb3D1 GLN 171 HG3 -0.00 0.01 -0.43 -0.04 2.39 1.93 1tb3D1 GLN 171 HE21 -0.00 -0.07 -0.00 -0.04 6.97 6.85 1tb3D1 GLN 171 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.71 1tb3D1 LEU 172 H -0.00 0.37 -0.28 -0.55 8.37 7.92 1tb3D1 LEU 172 HA -0.03 -0.08 0.25 -0.75 4.35 3.73 1tb3D1 LEU 172 HB2 -0.05 0.25 0.02 -0.04 1.64 1.83 1tb3D1 LEU 172 HB3 -0.07 -0.27 0.22 -0.04 1.64 1.47 1tb3D1 LEU 172 HG -0.02 -0.01 -0.29 -0.04 1.64 1.28 1tb3D1 LEU 172 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.82 1tb3D1 LEU 172 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1tb3D1 ASN 173 H -0.09 -0.02 0.20 -0.55 8.53 8.07 1tb3D1 ASN 173 HA -0.08 0.03 0.27 -0.75 4.76 4.22 1tb3D1 ASN 173 HB2 -0.05 -0.07 0.17 -0.04 2.88 2.89 1tb3D1 ASN 173 HB3 -0.04 0.29 0.09 -0.04 2.79 3.09 1tb3D1 ASN 173 HD21 -0.03 -0.07 0.03 -0.04 7.03 6.92 1tb3D1 ASN 173 HD22 -0.04 -0.02 0.08 -0.04 7.74 7.73 1tb3D1 LEU 174 H -0.17 -0.06 0.06 -0.55 8.37 7.66 1tb3D1 LEU 174 HA -0.19 -0.02 0.22 -0.75 4.35 3.60 1tb3D1 LEU 174 HB2 -0.35 -0.02 0.12 -0.04 1.64 1.35 1tb3D1 LEU 174 HB3 -0.39 0.02 0.13 -0.04 1.64 1.36 1tb3D1 LEU 174 HG -0.46 -0.03 -0.14 -0.04 1.64 0.97 1tb3D1 LEU 174 HD13 -0.52 0.01 -0.07 -0.04 0.93 0.30 1tb3D1 LEU 174 HD23 -0.83 0.00 -0.04 -0.04 0.89 -0.02 1tb3D1 GLU 175 H -0.10 0.08 0.09 -0.55 8.60 8.13 1tb3D1 GLU 175 HA -0.11 0.13 1.02 -0.75 4.29 4.58 1tb3D1 GLU 175 HB2 -0.05 -0.08 0.23 -0.04 2.09 2.15 1tb3D1 GLU 175 HB3 -0.05 0.03 0.09 -0.04 1.99 2.02 1tb3D1 GLU 175 HG2 -0.06 0.31 0.08 -0.04 2.34 2.63 1tb3D1 GLU 175 HG3 -0.05 -0.09 0.03 -0.04 2.34 2.20 1tb3D1 ALA 176 H -0.10 0.12 -0.09 -0.55 8.40 7.78 1tb3D1 ALA 176 HA 0.00 0.12 0.16 -0.75 4.34 3.87 1tb3D1 ALA 176 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.29 1tb3D1 LEU 183 HA 0.02 -0.15 0.23 -0.75 4.35 3.70 1tb3D1 LEU 183 HB2 0.09 0.13 0.04 -0.04 1.64 1.86 1tb3D1 LEU 183 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.64 1tb3D1 LEU 183 HG 0.02 -0.04 -0.20 -0.04 1.64 1.38 1tb3D1 LEU 183 HD13 0.08 -0.01 -0.23 -0.04 0.93 0.72 1tb3D1 LEU 183 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1tb3D1 ARG 184 H 0.01 0.01 0.08 -0.55 8.46 8.01 1tb3D1 ARG 184 HA -0.04 0.03 0.28 -0.75 4.34 3.86 1tb3D1 ALA 185 H -0.14 0.12 0.09 -0.55 8.40 7.92 1tb3D1 ALA 185 HA -0.07 0.09 0.61 -0.75 4.34 4.22 1tb3D1 ALA 185 HB3 -0.57 0.01 0.05 -0.04 1.41 0.86 1tb3D1 LEU 186 H 0.04 0.14 0.14 -0.55 8.37 8.14 1tb3D1 LEU 186 HA -0.05 -0.01 0.34 -0.75 4.35 3.87 1tb3D1 LEU 186 HB2 -0.17 -0.01 0.16 -0.04 1.64 1.57 1tb3D1 LEU 186 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1tb3D1 LEU 186 HG 0.02 0.07 0.04 -0.04 1.64 1.73 1tb3D1 LEU 186 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1tb3D1 LEU 186 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 1tb3D1 LYS 187 H -0.06 0.10 0.12 -0.55 8.42 8.02 1tb3D1 LYS 187 HA -0.09 0.11 0.20 -0.75 4.32 3.78 1tb3D1 ALA 202 HA 0.02 -0.16 0.25 -0.75 4.34 3.70 1tb3D1 ALA 202 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 1tb3D1 SER 203 H 0.10 0.01 0.09 -0.55 8.46 8.11 1tb3D1 SER 203 HA 0.05 0.25 0.79 -0.75 4.49 4.82 1tb3D1 SER 203 HB2 0.05 0.05 -0.13 -0.04 3.95 3.89 1tb3D1 SER 203 HB3 0.09 -0.05 -0.02 -0.04 3.93 3.91 1tb3D1 PHE 204 H 0.21 0.03 0.02 -0.55 8.34 8.05 1tb3D1 PHE 204 HA 0.08 -0.02 0.37 -0.75 4.62 4.30 1tb3D1 PHE 204 HB2 -0.02 0.00 0.07 -0.04 3.15 3.17 1tb3D1 PHE 204 HB3 -0.05 0.04 0.04 -0.04 3.06 3.04 1tb3D1 PHE 204 HD2 -0.02 -0.01 -0.15 -0.04 7.28 7.06 1tb3D1 PHE 204 HE2 0.09 0.02 -0.14 -0.04 7.38 7.32 1tb3D1 PHE 204 HZ 0.07 0.03 -0.19 -0.04 7.32 7.19 1tb3D1 CYS 205 H -0.47 0.06 0.23 -0.55 8.50 7.77 1tb3D1 CYS 205 HA -0.28 0.27 0.84 -0.75 4.58 4.65 1tb3D1 CYS 205 HB2 -0.03 -0.08 0.17 -0.04 2.97 2.99 1tb3D1 CYS 205 HB3 -0.06 0.22 -0.06 -0.04 2.97 3.02 1tb3D1 TRP 206 H -0.08 0.20 0.13 -0.55 7.97 7.68 1tb3D1 TRP 206 HA -0.33 0.11 0.34 -0.75 4.62 3.99 1tb3D1 TRP 206 HB2 -0.13 -0.03 0.12 -0.04 3.23 3.15 1tb3D1 TRP 206 HB3 -0.73 0.11 -0.01 -0.04 3.23 2.56 1tb3D1 TRP 206 HD1 -0.05 0.00 0.06 -0.04 7.22 7.19 1tb3D1 TRP 206 HE1 -0.02 -0.01 -0.01 -0.04 10.20 10.12 1tb3D1 TRP 206 HE3 -0.67 0.03 -0.04 -0.04 7.59 6.87 1tb3D1 TRP 206 HZ2 -0.01 -0.09 0.00 -0.04 7.44 7.30 1tb3D1 TRP 206 HZ3 -0.04 0.06 -0.15 -0.04 7.13 6.95 1tb3D1 TRP 206 HH2 -0.00 0.08 -0.03 -0.04 7.19 7.19 1tb3D1 ASN 207 H 0.06 0.09 -0.16 -0.55 8.53 7.98 1tb3D1 ASN 207 HA 0.15 0.15 0.44 -0.75 4.76 4.75 1tb3D1 ASN 207 HB2 -0.01 -0.03 0.04 -0.04 2.88 2.84 1tb3D1 ASN 207 HB3 -0.00 0.05 -0.00 -0.04 2.79 2.80 1tb3D1 ASN 207 HD21 0.05 0.04 0.01 -0.04 7.03 7.09 1tb3D1 ASN 207 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 1tb3D1 ASP 208 H -0.24 0.20 -0.26 -0.55 8.40 7.55 1tb3D1 ASP 208 HA -0.14 0.05 0.41 -0.75 4.63 4.20 1tb3D1 ASP 208 HB2 -1.13 0.19 0.12 -0.04 2.71 1.84 1tb3D1 ASP 208 HB3 0.22 0.00 0.07 -0.04 2.70 2.95 1tb3D1 LEU 209 H -0.11 0.40 -0.50 -0.55 8.37 7.61 1tb3D1 LEU 209 HA 0.27 -0.01 0.39 -0.75 4.35 4.24 1tb3D1 LEU 209 HB2 0.10 0.39 0.20 -0.04 1.64 2.29 1tb3D1 LEU 209 HB3 0.19 0.10 -0.04 -0.04 1.64 1.85 1tb3D1 LEU 209 HG 0.03 -0.06 -0.03 -0.04 1.64 1.53 1tb3D1 LEU 209 HD13 0.17 0.01 -0.03 -0.04 0.93 1.05 1tb3D1 LEU 209 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.02 1tb3D1 SER 210 H 0.10 0.32 -0.15 -0.55 8.46 8.19 1tb3D1 SER 210 HA 0.09 0.12 0.36 -0.75 4.49 4.30 1tb3D1 SER 210 HB2 0.00 0.02 0.10 -0.04 3.95 4.04 1tb3D1 SER 210 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 1tb3D1 LEU 211 H -0.03 0.20 -0.33 -0.55 8.37 7.67 1tb3D1 LEU 211 HA -0.05 0.11 0.50 -0.75 4.35 4.15 1tb3D1 LEU 211 HB2 -0.30 -0.03 0.07 -0.04 1.64 1.35 1tb3D1 LEU 211 HB3 -0.47 0.10 0.11 -0.04 1.64 1.34 1tb3D1 LEU 211 HG -0.28 -0.00 -0.22 -0.04 1.64 1.10 1tb3D1 LEU 211 HD13 -0.12 0.00 0.07 -0.04 0.93 0.83 1tb3D1 LEU 211 HD23 -1.05 -0.02 0.00 -0.04 0.89 -0.22 1tb3D1 LEU 212 H 0.23 0.36 -0.12 -0.55 8.37 8.29 1tb3D1 LEU 212 HA 0.40 -0.01 0.46 -0.75 4.35 4.45 1tb3D1 LEU 212 HB2 0.53 0.03 0.13 -0.04 1.64 2.29 1tb3D1 LEU 212 HB3 0.24 0.13 0.12 -0.04 1.64 2.09 1tb3D1 LEU 212 HG 0.16 -0.07 -0.01 -0.04 1.64 1.68 1tb3D1 LEU 212 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 1tb3D1 LEU 212 HD23 0.07 0.00 -0.12 -0.04 0.89 0.80 1tb3D1 GLN 213 H 0.13 0.61 -0.05 -0.55 8.47 8.60 1tb3D1 GLN 213 HA 0.06 0.05 0.38 -0.75 4.36 4.10 1tb3D1 GLN 213 HB2 0.07 0.08 0.07 -0.04 2.15 2.33 1tb3D1 GLN 213 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1tb3D1 GLN 213 HG2 0.06 -0.03 0.05 -0.04 2.40 2.44 1tb3D1 GLN 213 HG3 0.11 -0.06 0.06 -0.04 2.39 2.46 1tb3D1 GLN 213 HE21 0.09 0.36 0.00 -0.04 6.97 7.38 1tb3D1 GLN 213 HE22 0.07 -0.15 0.07 -0.04 7.69 7.64 1tb3D1 SER 214 H 0.07 0.14 -0.86 -0.55 8.46 7.26 1tb3D1 SER 214 HA 0.03 0.13 0.64 -0.75 4.49 4.53 1tb3D1 SER 214 HB2 0.02 0.15 0.13 -0.04 3.95 4.21 1tb3D1 SER 214 HB3 0.01 -0.09 0.07 -0.04 3.93 3.88 1tb3D1 ILE 215 H 0.09 0.36 -0.07 -0.55 8.25 8.08 1tb3D1 ILE 215 HA 0.05 0.17 0.87 -0.75 4.18 4.51 1tb3D1 ILE 215 HB 0.08 -0.09 0.19 -0.04 1.89 2.03 1tb3D1 ILE 215 HG12 0.17 0.20 0.30 -0.04 1.49 2.11 1tb3D1 ILE 215 HG13 0.11 0.03 -0.03 -0.04 1.21 1.29 1tb3D1 ILE 215 HG23 0.09 -0.00 -0.00 -0.04 0.93 0.97 1tb3D1 ILE 215 HD13 0.30 -0.07 -0.00 -0.04 0.88 1.06 1tb3D1 THR 216 H 0.05 0.31 -0.25 -0.55 8.28 7.84 1tb3D1 THR 216 HA 0.02 0.16 0.90 -0.75 4.39 4.72 1tb3D1 THR 216 HB 0.03 -0.03 -0.17 -0.04 4.32 4.11 1tb3D1 THR 216 HG23 0.02 0.06 -0.17 -0.04 1.22 1.09 1tb3D1 ARG 217 H 0.01 0.11 0.12 -0.55 8.46 8.15 1tb3D1 ARG 217 HA 0.01 0.25 0.79 -0.75 4.34 4.64 1tb3D1 ARG 217 HB2 0.01 0.01 0.12 -0.04 1.90 2.01 1tb3D1 ARG 217 HB3 0.01 0.02 -0.01 -0.04 1.80 1.79 1tb3D1 ARG 217 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.62 1tb3D1 ARG 217 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.59 1tb3D1 ARG 217 HD2 0.02 0.03 -0.10 -0.04 3.22 3.13 1tb3D1 ARG 217 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 1tb3D1 LEU 218 H 0.00 -0.07 -0.09 -0.55 8.37 7.66 1tb3D1 LEU 218 HA -0.01 0.24 0.57 -0.75 4.35 4.40 1tb3D1 LEU 218 HB2 -0.03 -0.09 -0.03 -0.04 1.64 1.45 1tb3D1 LEU 218 HB3 -0.05 -0.00 -0.15 -0.04 1.64 1.40 1tb3D1 LEU 218 HG 0.01 -0.14 -0.03 -0.04 1.64 1.44 1tb3D1 LEU 218 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.69 1tb3D1 LEU 218 HD23 0.04 0.03 -0.13 -0.04 0.89 0.80 1tb3D1 PRO 219 HA -0.04 0.08 0.47 -0.51 4.44 4.43 1tb3D1 PRO 219 HB2 -0.12 -0.05 -0.01 -0.04 2.28 2.06 1tb3D1 PRO 219 HB3 -0.03 0.08 0.14 -0.04 2.02 2.16 1tb3D1 PRO 219 HG2 -0.23 -0.11 0.22 -0.04 2.03 1.87 1tb3D1 PRO 219 HG3 -0.04 0.11 0.16 -0.04 2.03 2.23 1tb3D1 PRO 219 HD2 -0.04 0.11 0.17 -0.04 3.68 3.88 1tb3D1 PRO 219 HD3 -0.01 0.22 0.23 -0.04 3.65 4.04 1tb3D1 ILE 220 H -0.05 0.13 0.26 -0.55 8.25 8.04 1tb3D1 ILE 220 HA -0.14 0.30 1.04 -0.75 4.18 4.63 1tb3D1 ILE 220 HB 0.01 -0.02 0.20 -0.04 1.89 2.04 1tb3D1 ILE 220 HG12 -0.04 -0.01 -0.11 -0.04 1.49 1.28 1tb3D1 ILE 220 HG13 -0.02 0.17 -0.11 -0.04 1.21 1.22 1tb3D1 ILE 220 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1tb3D1 ILE 220 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 1tb3D1 ILE 221 H -0.19 0.74 0.33 -0.55 8.25 8.58 1tb3D1 ILE 221 HA -0.04 0.28 0.96 -0.75 4.18 4.63 1tb3D1 ILE 221 HB -0.23 -0.04 -0.05 -0.04 1.89 1.52 1tb3D1 ILE 221 HG12 -0.35 -0.02 -0.29 -0.04 1.49 0.79 1tb3D1 ILE 221 HG13 -0.06 0.04 -0.33 -0.04 1.21 0.82 1tb3D1 ILE 221 HG23 0.15 -0.03 -0.53 -0.04 0.93 0.47 1tb3D1 ILE 221 HD13 -0.69 -0.04 -0.47 -0.04 0.88 -0.36 1tb3D1 LEU 222 H 0.01 0.67 0.31 -0.55 8.37 8.81 1tb3D1 LEU 222 HA -0.06 0.24 0.85 -0.75 4.35 4.62 1tb3D1 LEU 222 HB2 0.06 0.11 0.21 -0.04 1.64 1.98 1tb3D1 LEU 222 HB3 0.02 -0.11 -0.02 -0.04 1.64 1.48 1tb3D1 LEU 222 HG -0.11 -0.03 -0.04 -0.04 1.64 1.43 1tb3D1 LEU 222 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 1tb3D1 LEU 222 HD23 0.17 0.01 -0.03 -0.04 0.89 1.00 1tb3D1 LYS 223 H -0.09 0.81 0.36 -0.55 8.42 8.96 1tb3D1 LYS 223 HA -0.02 0.18 1.02 -0.75 4.32 4.75 1tb3D1 LYS 223 HB2 -0.11 0.06 -0.20 -0.04 1.87 1.58 1tb3D1 LYS 223 HB3 -0.12 -0.04 -0.03 -0.04 1.79 1.55 1tb3D1 LYS 223 HG2 -0.07 -0.08 -0.30 -0.04 1.46 0.97 1tb3D1 LYS 223 HG3 -0.09 0.02 -0.12 -0.04 1.46 1.23 1tb3D1 LYS 223 HD2 -0.20 0.05 -0.17 -0.04 1.69 1.33 1tb3D1 LYS 223 HD3 -0.18 -0.01 -0.16 -0.04 1.68 1.30 1tb3D1 LYS 223 HE2 -0.16 -0.06 -0.16 -0.04 2.99 2.58 1tb3D1 LYS 223 HE3 -0.19 0.08 -0.11 -0.04 2.99 2.73 1tb3D1 GLY 224 H 0.01 0.69 0.32 -0.55 8.43 8.90 1tb3D1 GLY 224 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 1tb3D1 GLY 224 HA3 0.03 0.03 0.93 -0.51 4.01 4.49 1tb3D1 ILE 225 H 0.04 0.16 0.02 -0.55 8.25 7.92 1tb3D1 ILE 225 HA 0.07 0.01 0.46 -0.75 4.18 3.97 1tb3D1 ILE 225 HB 0.06 0.04 -0.01 -0.04 1.89 1.95 1tb3D1 ILE 225 HG12 0.15 -0.02 -0.12 -0.04 1.49 1.45 1tb3D1 ILE 225 HG13 0.07 -0.05 -0.17 -0.04 1.21 1.01 1tb3D1 ILE 225 HG23 0.09 -0.03 -0.22 -0.04 0.93 0.73 1tb3D1 ILE 225 HD13 0.17 0.03 -0.14 -0.04 0.88 0.90 1tb3D1 LEU 226 H 0.06 -0.00 0.26 -0.55 8.37 8.14 1tb3D1 LEU 226 HA 0.04 0.20 0.88 -0.75 4.35 4.72 1tb3D1 LEU 226 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 1tb3D1 LEU 226 HB3 0.03 -0.05 0.08 -0.04 1.64 1.66 1tb3D1 LEU 226 HG 0.04 0.27 -0.30 -0.04 1.64 1.61 1tb3D1 LEU 226 HD13 0.03 -0.04 0.02 -0.04 0.93 0.91 1tb3D1 LEU 226 HD23 0.03 -0.03 -0.23 -0.04 0.89 0.62 1tb3D1 THR 227 H 0.06 -0.02 0.17 -0.55 8.28 7.93 1tb3D1 THR 227 HA 0.03 0.35 1.05 -0.75 4.39 5.07 1tb3D1 THR 227 HB 0.03 -0.04 0.14 -0.04 4.32 4.42 1tb3D1 THR 227 HG23 0.04 0.04 -0.09 -0.04 1.22 1.17 1tb3D1 LYS 228 H 0.02 0.24 0.14 -0.55 8.42 8.26 1tb3D1 LYS 228 HA 0.02 0.17 0.44 -0.75 4.32 4.19 1tb3D1 LYS 228 HB2 0.00 0.11 0.06 -0.04 1.87 2.00 1tb3D1 LYS 228 HB3 0.01 0.11 0.02 -0.04 1.79 1.89 1tb3D1 LYS 228 HG2 0.01 -0.12 0.13 -0.04 1.46 1.44 1tb3D1 LYS 228 HG3 0.00 0.01 -0.08 -0.04 1.46 1.35 1tb3D1 LYS 228 HD2 -0.00 0.08 -0.00 -0.04 1.69 1.73 1tb3D1 LYS 228 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1tb3D1 LYS 228 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1tb3D1 LYS 228 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 1tb3D1 GLU 229 H 0.02 0.07 -0.09 -0.55 8.60 8.05 1tb3D1 GLU 229 HA -0.02 0.17 0.42 -0.75 4.29 4.11 1tb3D1 GLU 229 HB2 0.03 -0.09 0.09 -0.04 2.09 2.07 1tb3D1 GLU 229 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.02 1tb3D1 GLU 229 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1tb3D1 GLU 229 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 1tb3D1 ASP 230 H 0.07 0.03 -0.22 -0.55 8.40 7.74 1tb3D1 ASP 230 HA 0.13 0.11 0.44 -0.75 4.63 4.55 1tb3D1 ASP 230 HB2 0.15 -0.10 0.09 -0.04 2.71 2.81 1tb3D1 ASP 230 HB3 0.31 0.05 -0.03 -0.04 2.70 3.00 1tb3D1 ALA 231 H 0.05 0.22 -0.44 -0.55 8.40 7.69 1tb3D1 ALA 231 HA 0.09 0.03 0.40 -0.75 4.34 4.10 1tb3D1 ALA 231 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 1tb3D1 GLU 232 H -0.02 0.51 -0.16 -0.55 8.60 8.38 1tb3D1 GLU 232 HA -0.04 0.11 0.37 -0.75 4.29 3.97 1tb3D1 GLU 232 HB2 -0.08 0.10 0.20 -0.04 2.09 2.27 1tb3D1 GLU 232 HB3 -0.07 -0.02 0.02 -0.04 1.99 1.87 1tb3D1 GLU 232 HG2 -0.02 0.22 0.09 -0.04 2.34 2.59 1tb3D1 GLU 232 HG3 -0.04 -0.08 0.01 -0.04 2.34 2.20 1tb3D1 LEU 233 H -0.21 0.43 -0.10 -0.55 8.37 7.94 1tb3D1 LEU 233 HA -0.37 0.04 0.39 -0.75 4.35 3.66 1tb3D1 LEU 233 HB2 -0.98 0.04 0.13 -0.04 1.64 0.79 1tb3D1 LEU 233 HB3 -2.28 -0.04 -0.00 -0.04 1.64 -0.73 1tb3D1 LEU 233 HG -0.33 0.17 0.07 -0.04 1.64 1.50 1tb3D1 LEU 233 HD13 -0.53 -0.04 -0.03 -0.04 0.93 0.29 1tb3D1 LEU 233 HD23 -0.41 -0.00 0.00 -0.04 0.89 0.43 1tb3D1 ALA 234 H -0.06 0.43 -0.40 -0.55 8.40 7.82 1tb3D1 ALA 234 HA 0.45 -0.03 0.34 -0.75 4.34 4.34 1tb3D1 ALA 234 HB3 0.23 0.04 0.06 -0.04 1.41 1.71 1tb3D1 MET 235 H 0.00 0.43 -0.21 -0.55 8.47 8.15 1tb3D1 MET 235 HA 0.04 0.07 0.54 -0.75 4.52 4.41 1tb3D1 MET 235 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 1tb3D1 MET 235 HB3 -0.01 -0.00 0.03 -0.04 2.03 2.01 1tb3D1 MET 235 HG2 0.02 -0.01 -0.03 -0.04 2.63 2.57 1tb3D1 MET 235 HG3 0.02 0.09 0.02 -0.04 2.56 2.64 1tb3D1 MET 235 HE3 -0.01 0.04 -0.15 -0.04 2.10 1.94 1tb3D1 LYS 236 H -0.06 0.51 -0.06 -0.55 8.42 8.26 1tb3D1 LYS 236 HA -0.08 0.04 0.40 -0.75 4.32 3.93 1tb3D1 LYS 236 HB2 -0.15 0.04 0.15 -0.04 1.87 1.87 1tb3D1 LYS 236 HB3 -0.22 -0.05 0.02 -0.04 1.79 1.50 1tb3D1 LYS 236 HG2 -0.10 -0.00 0.04 -0.04 1.46 1.36 1tb3D1 LYS 236 HG3 -0.10 0.11 0.02 -0.04 1.46 1.44 1tb3D1 LYS 236 HD2 -0.16 -0.06 -0.04 -0.04 1.69 1.39 1tb3D1 LYS 236 HD3 -0.13 -0.02 -0.00 -0.04 1.68 1.49 1tb3D1 LYS 236 HE2 -0.09 -0.05 -0.02 -0.04 2.99 2.79 1tb3D1 LYS 236 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.88 1tb3D1 HIS 237 H 0.13 0.36 -0.50 -0.55 8.41 7.86 1tb3D1 HIS 237 HA 0.03 0.10 0.65 -0.75 4.63 4.66 1tb3D1 HIS 237 HB2 0.21 0.07 0.06 -0.04 3.26 3.56 1tb3D1 HIS 237 HB3 0.18 -0.07 0.10 -0.04 3.20 3.37 1tb3D1 HIS 237 HD2 0.13 -0.02 0.01 -0.04 6.97 7.04 1tb3D1 HIS 237 HE1 -0.19 -0.08 -0.06 -0.04 7.75 7.37 1tb3D1 ASN 238 H 0.05 0.48 -0.61 -0.55 8.53 7.91 1tb3D1 ASN 238 HA 0.04 0.10 0.37 -0.75 4.76 4.52 1tb3D1 ASN 238 HB2 0.04 0.05 -0.10 -0.04 2.88 2.84 1tb3D1 ASN 238 HB3 0.03 -0.04 0.13 -0.04 2.79 2.87 1tb3D1 ASN 238 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 1tb3D1 ASN 238 HD22 -0.00 -0.04 -0.21 -0.04 7.74 7.45 1tb3D1 VAL 239 H 0.10 0.28 0.01 -0.55 8.24 8.08 1tb3D1 VAL 239 HA 0.06 0.11 0.76 -0.75 4.13 4.31 1tb3D1 VAL 239 HB 0.06 0.05 0.13 -0.04 2.12 2.32 1tb3D1 VAL 239 HG13 0.17 -0.00 -0.07 -0.04 0.97 1.02 1tb3D1 VAL 239 HG23 0.10 0.03 -0.14 -0.04 0.95 0.90 1tb3D1 GLN 240 H 0.00 0.32 0.35 -0.55 8.47 8.59 1tb3D1 GLN 240 HA 0.02 0.22 0.73 -0.75 4.36 4.57 1tb3D1 GLN 240 HB2 -0.04 -0.06 0.07 -0.04 2.15 2.07 1tb3D1 GLN 240 HB3 0.01 -0.03 0.12 -0.04 2.02 2.07 1tb3D1 GLN 240 HG2 -0.01 -0.02 0.10 -0.04 2.40 2.43 1tb3D1 GLN 240 HG3 0.01 0.07 0.03 -0.04 2.39 2.46 1tb3D1 GLN 240 HE21 0.03 0.43 -0.00 -0.04 6.97 7.38 1tb3D1 GLN 240 HE22 0.02 0.00 -0.20 -0.04 7.69 7.47 1tb3D1 GLY 241 H 0.02 0.25 0.09 -0.55 8.43 8.24 1tb3D1 GLY 241 HA2 -0.02 0.23 0.49 -0.51 4.01 4.20 1tb3D1 GLY 241 HA3 0.09 -0.01 0.28 -0.51 4.01 3.86 1tb3D1 ILE 242 H -0.10 0.63 0.31 -0.55 8.25 8.54 1tb3D1 ILE 242 HA 0.05 0.24 1.10 -0.75 4.18 4.82 1tb3D1 ILE 242 HB -0.01 0.03 0.08 -0.04 1.89 1.95 1tb3D1 ILE 242 HG12 0.07 -0.01 -0.09 -0.04 1.49 1.42 1tb3D1 ILE 242 HG13 0.03 -0.02 -0.48 -0.04 1.21 0.69 1tb3D1 ILE 242 HG23 0.05 -0.03 -0.25 -0.04 0.93 0.66 1tb3D1 ILE 242 HD13 0.05 0.01 -0.09 -0.04 0.88 0.81 1tb3D1 VAL 243 H 0.06 0.75 0.26 -0.55 8.24 8.77 1tb3D1 VAL 243 HA 0.20 0.16 0.73 -0.75 4.13 4.47 1tb3D1 VAL 243 HB -0.02 -0.16 0.07 -0.04 2.12 1.97 1tb3D1 VAL 243 HG13 -0.05 -0.00 -0.36 -0.04 0.97 0.52 1tb3D1 VAL 243 HG23 0.04 0.02 -0.32 -0.04 0.95 0.65 1tb3D1 VAL 244 H 0.09 0.91 0.24 -0.55 8.24 8.93 1tb3D1 VAL 244 HA 0.05 0.24 0.62 -0.75 4.13 4.29 1tb3D1 VAL 244 HB 0.06 0.02 0.24 -0.04 2.12 2.40 1tb3D1 VAL 244 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1tb3D1 VAL 244 HG23 0.04 0.02 -0.04 -0.04 0.95 0.94 1tb3D1 SER 245 H 0.04 0.44 0.15 -0.55 8.46 8.54 1tb3D1 SER 245 HA 0.03 0.14 0.61 -0.75 4.49 4.52 1tb3D1 SER 245 HB2 0.01 0.12 -0.08 -0.04 3.95 3.96 1tb3D1 SER 245 HB3 0.00 0.03 -0.26 -0.04 3.93 3.67 1tb3D1 ASN 246 H 0.04 0.09 0.15 -0.55 8.53 8.27 1tb3D1 ASN 246 HA 0.06 0.34 0.86 -0.75 4.76 5.27 1tb3D1 ASN 246 HB2 0.05 0.03 0.20 -0.04 2.88 3.11 1tb3D1 ASN 246 HB3 0.04 0.17 -0.00 -0.04 2.79 2.96 1tb3D1 ASN 246 HD21 0.02 -0.17 0.12 -0.04 7.03 6.95 1tb3D1 ASN 246 HD22 0.02 0.53 0.07 -0.04 7.74 8.31 1tb3D1 HIS 247 H 0.07 0.12 -0.17 -0.55 8.41 7.88 1tb3D1 HIS 247 HA 0.00 0.10 0.22 -0.75 4.63 4.21 1tb3D1 HIS 247 HB2 0.01 0.02 -0.34 -0.04 3.26 2.91 1tb3D1 HIS 247 HB3 0.02 -0.05 0.13 -0.04 3.20 3.25 1tb3D1 HIS 247 HD2 0.00 0.02 0.02 -0.04 6.97 6.96 1tb3D1 HIS 247 HE1 0.14 0.01 -0.11 -0.04 7.75 7.75 1tb3D1 GLY 248 H 0.05 -0.04 -0.21 -0.55 8.43 7.68 1tb3D1 GLY 248 HA2 0.06 -0.06 0.28 -0.51 4.01 3.77 1tb3D1 GLY 248 HA3 0.06 0.16 0.35 -0.51 4.01 4.07 1tb3D1 GLY 249 H 0.10 0.34 -0.48 -0.55 8.43 7.85 1tb3D1 GLY 249 HA2 0.08 0.03 0.23 -0.51 4.01 3.83 1tb3D1 GLY 249 HA3 0.13 -0.06 0.35 -0.51 4.01 3.93 1tb3D1 ARG 250 H 0.12 0.36 -0.25 -0.55 8.46 8.13 1tb3D1 ARG 250 HA 0.00 0.20 0.81 -0.75 4.34 4.60 1tb3D1 ARG 250 HB2 0.20 -0.00 0.06 -0.04 1.90 2.12 1tb3D1 ARG 250 HB3 0.01 -0.02 0.14 -0.04 1.80 1.90 1tb3D1 ARG 250 HG2 -0.05 0.30 -0.07 -0.04 1.67 1.80 1tb3D1 ARG 250 HG3 0.06 -0.07 -0.24 -0.04 1.67 1.38 1tb3D1 ARG 250 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 1tb3D1 ARG 250 HD3 0.12 -0.02 -0.02 -0.04 3.22 3.25 1tb3D1 GLN 251 H 0.02 0.01 -0.25 -0.55 8.47 7.71 1tb3D1 GLN 251 HA -0.08 0.16 0.96 -0.75 4.36 4.65 1tb3D1 GLN 251 HB2 -0.03 -0.04 0.13 -0.04 2.15 2.17 1tb3D1 GLN 251 HB3 -0.07 0.11 0.20 -0.04 2.02 2.22 1tb3D1 GLN 251 HG2 -0.51 -0.08 -0.25 -0.04 2.40 1.51 1tb3D1 GLN 251 HG3 -0.42 0.04 -0.08 -0.04 2.39 1.88 1tb3D1 GLN 251 HE21 -0.12 0.44 0.28 -0.04 6.97 7.53 1tb3D1 GLN 251 HE22 -0.12 0.23 0.25 -0.04 7.69 8.00 1tb3D1 LEU 252 H -0.01 0.18 0.13 -0.55 8.37 8.13 1tb3D1 LEU 252 HA -0.00 0.10 0.60 -0.75 4.35 4.30 1tb3D1 LEU 252 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 1tb3D1 LEU 252 HB3 0.02 -0.06 0.13 -0.04 1.64 1.69 1tb3D1 LEU 252 HG 0.01 0.03 0.03 -0.04 1.64 1.66 1tb3D1 LEU 252 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1tb3D1 LEU 252 HD23 0.01 0.05 -0.00 -0.04 0.89 0.90 1tb3D1 ASP 253 H 0.01 0.18 0.16 -0.55 8.40 8.20 1tb3D1 ASP 253 HA 0.03 0.04 0.70 -0.75 4.63 4.64 1tb3D1 ASP 253 HB2 0.02 0.16 0.02 -0.04 2.71 2.86 1tb3D1 ASP 253 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 1tb3D1 GLU 254 H 0.03 -0.09 0.22 -0.55 8.60 8.22 1tb3D1 GLU 254 HA 0.03 0.00 0.32 -0.75 4.29 3.89 1tb3D1 GLU 254 HB2 0.02 0.24 0.24 -0.04 2.09 2.54 1tb3D1 GLU 254 HB3 0.02 0.04 0.18 -0.04 1.99 2.18 1tb3D1 GLU 254 HG2 0.03 -0.14 -0.01 -0.04 2.34 2.17 1tb3D1 GLU 254 HG3 0.02 -0.06 -0.49 -0.04 2.34 1.77 1tb3D1 VAL 255 H 0.03 -0.04 -0.08 -0.55 8.24 7.59 1tb3D1 VAL 255 HA 0.02 0.19 0.68 -0.75 4.13 4.27 1tb3D1 VAL 255 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 1tb3D1 VAL 255 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 1tb3D1 VAL 255 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 1tb3D1 SER 256 H 0.01 0.11 0.08 -0.55 8.46 8.12 1tb3D1 SER 256 HA 0.00 0.10 0.38 -0.75 4.49 4.22 1tb3D1 SER 256 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 1tb3D1 SER 256 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1tb3D1 ALA 257 H -0.02 0.16 0.12 -0.55 8.40 8.11 1tb3D1 ALA 257 HA -0.02 0.06 0.46 -0.75 4.34 4.09 1tb3D1 ALA 257 HB3 -0.07 0.03 -0.01 -0.04 1.41 1.33 1tb3D1 SER 258 H -0.02 0.14 0.17 -0.55 8.46 8.20 1tb3D1 SER 258 HA -0.01 0.06 0.27 -0.75 4.49 4.06 1tb3D1 SER 258 HB2 0.02 0.13 0.04 -0.04 3.95 4.10 1tb3D1 SER 258 HB3 0.02 -0.24 0.20 -0.04 3.93 3.86 1tb3D1 ILE 259 H -0.24 0.12 -0.20 -0.55 8.25 7.37 1tb3D1 ILE 259 HA -0.17 0.12 0.34 -0.75 4.18 3.72 1tb3D1 ILE 259 HB -1.26 0.01 0.01 -0.04 1.89 0.62 1tb3D1 ILE 259 HG12 -0.66 0.05 -0.10 -0.04 1.49 0.73 1tb3D1 ILE 259 HG13 -0.26 0.05 -0.12 -0.04 1.21 0.84 1tb3D1 ILE 259 HG23 -0.53 -0.01 -0.27 -0.04 0.93 0.09 1tb3D1 ILE 259 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.74 1tb3D1 ASP 260 H -0.12 0.18 -0.43 -0.55 8.40 7.48 1tb3D1 ASP 260 HA -0.06 0.22 0.64 -0.75 4.63 4.67 1tb3D1 ASP 260 HB2 -0.05 -0.03 0.12 -0.04 2.71 2.72 1tb3D1 ASP 260 HB3 -0.03 0.01 0.00 -0.04 2.70 2.65 1tb3D1 ALA 261 H -0.03 0.45 -0.04 -0.55 8.40 8.23 1tb3D1 ALA 261 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1tb3D1 ALA 261 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1tb3D1 LEU 262 H -0.02 0.36 -0.45 -0.55 8.37 7.72 1tb3D1 LEU 262 HA 0.02 -0.05 0.26 -0.75 4.35 3.83 1tb3D1 LEU 262 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 1tb3D1 LEU 262 HB3 0.00 0.15 -0.09 -0.04 1.64 1.67 1tb3D1 LEU 262 HG 0.05 -0.09 -0.09 -0.04 1.64 1.47 1tb3D1 LEU 262 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 1tb3D1 LEU 262 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.75 1tb3D1 ARG 263 H 0.01 0.31 -0.43 -0.55 8.46 7.80 1tb3D1 ARG 263 HA 0.03 0.18 0.39 -0.75 4.34 4.19 1tb3D1 ARG 263 HB2 0.03 0.00 0.13 -0.04 1.90 2.02 1tb3D1 ARG 263 HB3 0.05 -0.01 0.03 -0.04 1.80 1.83 1tb3D1 ARG 263 HG2 0.05 0.05 0.06 -0.04 1.67 1.79 1tb3D1 ARG 263 HG3 0.01 0.08 0.14 -0.04 1.67 1.85 1tb3D1 ARG 263 HD2 0.06 -0.06 0.04 -0.04 3.22 3.23 1tb3D1 ARG 263 HD3 0.14 0.02 0.03 -0.04 3.22 3.36 1tb3D1 GLU 264 H 0.02 0.23 -0.05 -0.55 8.60 8.25 1tb3D1 GLU 264 HA 0.01 0.11 0.50 -0.75 4.29 4.16 1tb3D1 GLU 264 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1tb3D1 GLU 264 HB3 0.01 0.04 0.13 -0.04 1.99 2.13 1tb3D1 GLU 264 HG2 0.02 0.21 0.11 -0.04 2.34 2.63 1tb3D1 GLU 264 HG3 0.02 -0.07 -0.28 -0.04 2.34 1.97 1tb3D1 VAL 265 H 0.02 0.48 -0.24 -0.55 8.24 7.95 1tb3D1 VAL 265 HA 0.02 -0.07 0.29 -0.75 4.13 3.62 1tb3D1 VAL 265 HB 0.02 0.16 0.00 -0.04 2.12 2.27 1tb3D1 VAL 265 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 1tb3D1 VAL 265 HG23 0.03 0.03 -0.33 -0.04 0.95 0.64 1tb3D1 VAL 266 H 0.02 0.68 -0.10 -0.55 8.24 8.29 1tb3D1 VAL 266 HA 0.01 -0.02 0.41 -0.75 4.13 3.78 1tb3D1 VAL 266 HB 0.02 0.13 0.20 -0.04 2.12 2.43 1tb3D1 VAL 266 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1tb3D1 VAL 266 HG23 0.02 0.03 -0.02 -0.04 0.95 0.93 1tb3D1 ALA 267 H 0.01 0.45 -0.18 -0.55 8.40 8.14 1tb3D1 ALA 267 HA -0.00 0.06 0.42 -0.75 4.34 4.07 1tb3D1 ALA 267 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1tb3D1 ALA 268 H 0.00 0.38 -0.26 -0.55 8.40 7.98 1tb3D1 ALA 268 HA -0.01 0.07 0.55 -0.75 4.34 4.20 1tb3D1 ALA 268 HB3 0.00 -0.03 0.11 -0.04 1.41 1.45 1tb3D1 VAL 269 H 0.00 0.48 -0.07 -0.55 8.24 8.10 1tb3D1 VAL 269 HA -0.00 0.04 0.42 -0.75 4.13 3.84 1tb3D1 VAL 269 HB -0.00 0.12 0.14 -0.04 2.12 2.34 1tb3D1 VAL 269 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1tb3D1 VAL 269 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 1tb3D1 LYS 270 H -0.00 0.36 -0.33 -0.55 8.42 7.90 1tb3D1 LYS 270 HA -0.00 0.07 0.30 -0.75 4.32 3.93 1tb3D1 LYS 270 HB2 -0.01 0.06 -0.17 -0.04 1.87 1.72 1tb3D1 LYS 270 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.88 1tb3D1 LYS 270 HG2 -0.01 0.00 0.06 -0.04 1.46 1.48 1tb3D1 LYS 270 HG3 -0.01 0.14 -0.23 -0.04 1.46 1.32 1tb3D1 LYS 270 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1tb3D1 LYS 270 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1tb3D1 LYS 270 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 1tb3D1 LYS 270 HE3 -0.01 0.07 0.07 -0.04 2.99 3.08 1tb3D1 GLY 271 H -0.00 0.09 -0.28 -0.55 8.43 7.69 1tb3D1 GLY 271 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 1tb3D1 GLY 271 HA3 0.00 0.08 0.42 -0.51 4.01 4.00 1tb3D1 LYS 272 H -0.00 0.59 -0.29 -0.55 8.42 8.17 1tb3D1 LYS 272 HA 0.00 0.03 0.38 -0.75 4.32 3.98 1tb3D1 LYS 272 HB2 -0.00 0.07 0.12 -0.04 1.87 2.02 1tb3D1 LYS 272 HB3 -0.00 -0.07 0.10 -0.04 1.79 1.78 1tb3D1 LYS 272 HG2 0.00 0.00 -0.10 -0.04 1.46 1.33 1tb3D1 LYS 272 HG3 0.00 -0.03 0.06 -0.04 1.46 1.44 1tb3D1 LYS 272 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1tb3D1 LYS 272 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1tb3D1 LYS 272 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1tb3D1 LYS 272 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1tb3D1 ILE 273 H -0.01 0.10 -0.12 -0.55 8.25 7.67 1tb3D1 ILE 273 HA 0.01 0.22 0.77 -0.75 4.18 4.42 1tb3D1 ILE 273 HB -0.00 0.09 -0.12 -0.04 1.89 1.81 1tb3D1 ILE 273 HG12 0.00 -0.05 -0.10 -0.04 1.49 1.29 1tb3D1 ILE 273 HG13 -0.02 -0.03 -0.36 -0.04 1.21 0.76 1tb3D1 ILE 273 HG23 0.01 0.04 -0.18 -0.04 0.93 0.77 1tb3D1 ILE 273 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.57 1tb3D1 GLU 274 H -0.01 0.23 0.18 -0.55 8.60 8.45 1tb3D1 GLU 274 HA -0.09 0.14 0.57 -0.75 4.29 4.16 1tb3D1 GLU 274 HB2 -0.05 -0.03 0.16 -0.04 2.09 2.13 1tb3D1 GLU 274 HB3 -0.17 -0.00 0.05 -0.04 1.99 1.82 1tb3D1 GLU 274 HG2 0.05 0.11 0.03 -0.04 2.34 2.49 1tb3D1 GLU 274 HG3 0.07 0.05 0.12 -0.04 2.34 2.55 1tb3D1 VAL 275 H -0.18 0.30 0.29 -0.55 8.24 8.10 1tb3D1 VAL 275 HA -0.25 0.15 1.06 -0.75 4.13 4.33 1tb3D1 VAL 275 HB -0.05 0.13 0.14 -0.04 2.12 2.30 1tb3D1 VAL 275 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1tb3D1 VAL 275 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.76 1tb3D1 TYR 276 H -0.05 0.83 0.48 -0.55 8.29 9.00 1tb3D1 TYR 276 HA 0.15 0.14 1.04 -0.75 4.56 5.14 1tb3D1 TYR 276 HB2 0.24 -0.12 -0.05 -0.04 3.06 3.10 1tb3D1 TYR 276 HB3 0.42 0.14 0.06 -0.04 2.98 3.56 1tb3D1 TYR 276 HD2 0.21 -0.05 -0.26 -0.04 7.15 7.01 1tb3D1 TYR 276 HE2 0.27 0.02 -0.20 -0.04 6.85 6.90 1tb3D1 MET 277 H 0.35 0.45 0.38 -0.55 8.47 9.10 1tb3D1 MET 277 HA 0.14 0.20 0.65 -0.75 4.52 4.76 1tb3D1 MET 277 HB2 0.09 0.01 0.14 -0.04 2.15 2.35 1tb3D1 MET 277 HB3 0.11 0.09 -0.15 -0.04 2.03 2.04 1tb3D1 MET 277 HG2 0.12 0.06 -0.13 -0.04 2.63 2.64 1tb3D1 MET 277 HG3 0.17 0.03 -0.07 -0.04 2.56 2.65 1tb3D1 MET 277 HE3 0.12 0.03 -0.22 -0.04 2.10 1.99 1tb3D1 ASP 278 H 0.09 0.56 0.38 -0.55 8.40 8.89 1tb3D1 ASP 278 HA 0.12 0.19 0.63 -0.75 4.63 4.81 1tb3D1 ASP 278 HB2 0.06 0.06 0.10 -0.04 2.71 2.88 1tb3D1 ASP 278 HB3 0.12 0.05 -0.16 -0.04 2.70 2.67 1tb3D1 GLY 279 H 0.05 0.14 0.15 -0.55 8.43 8.22 1tb3D1 GLY 279 HA2 0.03 -0.02 0.45 -0.51 4.01 3.96 1tb3D1 GLY 279 HA3 0.05 0.11 0.99 -0.51 4.01 4.65 1tb3D1 GLY 280 H 0.01 0.11 0.16 -0.55 8.43 8.17 1tb3D1 GLY 280 HA2 0.03 0.06 0.24 -0.51 4.01 3.83 1tb3D1 GLY 280 HA3 0.18 0.22 0.33 -0.51 4.01 4.24 1tb3D1 VAL 281 H 0.04 -0.05 -0.23 -0.55 8.24 7.46 1tb3D1 VAL 281 HA -0.42 0.08 0.49 -0.75 4.13 3.53 1tb3D1 VAL 281 HB -0.05 -0.04 0.07 -0.04 2.12 2.05 1tb3D1 VAL 281 HG13 -0.14 0.01 -0.24 -0.04 0.97 0.56 1tb3D1 VAL 281 HG23 0.07 0.02 -0.16 -0.04 0.95 0.84 1tb3D1 ARG 282 H -0.22 0.05 0.27 -0.55 8.46 8.00 1tb3D1 ARG 282 HA -0.00 0.19 0.88 -0.75 4.34 4.65 1tb3D1 ARG 282 HB2 -0.00 0.05 0.01 -0.04 1.90 1.92 1tb3D1 ARG 282 HB3 0.11 -0.09 0.04 -0.04 1.80 1.81 1tb3D1 ARG 282 HG2 0.01 0.08 -0.69 -0.04 1.67 1.04 1tb3D1 ARG 282 HG3 0.11 0.03 -0.12 -0.04 1.67 1.64 1tb3D1 ARG 282 HD2 0.41 -0.05 -0.08 -0.04 3.22 3.46 1tb3D1 ARG 282 HD3 0.05 0.22 -0.09 -0.04 3.22 3.35 1tb3D1 THR 283 H -0.16 0.06 0.23 -0.55 8.28 7.86 1tb3D1 THR 283 HA -0.03 0.23 0.88 -0.75 4.39 4.72 1tb3D1 THR 283 HB -0.02 0.05 -0.14 -0.04 4.32 4.16 1tb3D1 THR 283 HG23 -0.08 -0.03 -0.07 -0.04 1.22 1.01 1tb3D1 GLY 284 H -0.03 0.22 0.13 -0.55 8.43 8.21 1tb3D1 GLY 284 HA2 -0.04 0.14 0.29 -0.51 4.01 3.88 1tb3D1 GLY 284 HA3 -0.02 0.14 0.11 -0.51 4.01 3.73 1tb3D1 THR 285 H -0.04 0.12 -0.16 -0.55 8.28 7.65 1tb3D1 THR 285 HA -0.02 0.12 0.38 -0.75 4.39 4.11 1tb3D1 THR 285 HB -0.01 0.11 0.01 -0.04 4.32 4.40 1tb3D1 THR 285 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1tb3D1 ASP 286 H -0.17 0.34 -0.30 -0.55 8.40 7.71 1tb3D1 ASP 286 HA -0.34 0.14 0.42 -0.75 4.63 4.10 1tb3D1 ASP 286 HB2 -0.47 0.01 0.14 -0.04 2.71 2.35 1tb3D1 ASP 286 HB3 -1.68 0.03 0.03 -0.04 2.70 1.04 1tb3D1 VAL 287 H -0.13 0.28 -0.13 -0.55 8.24 7.72 1tb3D1 VAL 287 HA -0.01 0.01 0.35 -0.75 4.13 3.72 1tb3D1 VAL 287 HB -0.04 0.16 0.10 -0.04 2.12 2.30 1tb3D1 VAL 287 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1tb3D1 VAL 287 HG23 -0.08 -0.02 -0.10 -0.04 0.95 0.72 1tb3D1 LEU 288 H -0.02 0.38 -0.13 -0.55 8.37 8.05 1tb3D1 LEU 288 HA 0.01 0.07 0.27 -0.75 4.35 3.95 1tb3D1 LEU 288 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.61 1tb3D1 LEU 288 HB3 0.00 0.10 -0.02 -0.04 1.64 1.68 1tb3D1 LEU 288 HG -0.01 -0.02 -0.14 -0.04 1.64 1.43 1tb3D1 LEU 288 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1tb3D1 LEU 288 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1tb3D1 LYS 289 H 0.05 0.55 -0.26 -0.55 8.42 8.20 1tb3D1 LYS 289 HA 0.05 0.06 0.34 -0.75 4.32 4.01 1tb3D1 LYS 289 HB2 0.26 0.01 0.13 -0.04 1.87 2.23 1tb3D1 LYS 289 HB3 0.14 -0.03 -0.05 -0.04 1.79 1.80 1tb3D1 LYS 289 HG2 0.04 -0.00 -0.09 -0.04 1.46 1.36 1tb3D1 LYS 289 HG3 0.05 0.10 0.02 -0.04 1.46 1.60 1tb3D1 LYS 289 HD2 0.22 -0.13 -0.07 -0.04 1.69 1.67 1tb3D1 LYS 289 HD3 0.12 -0.01 -0.03 -0.04 1.68 1.72 1tb3D1 LYS 289 HE2 0.02 -0.00 -0.26 -0.04 2.99 2.71 1tb3D1 LYS 289 HE3 0.03 -0.14 -0.12 -0.04 2.99 2.71 1tb3D1 ALA 290 H 0.17 0.49 -0.19 -0.55 8.40 8.32 1tb3D1 ALA 290 HA 0.12 0.00 0.35 -0.75 4.34 4.05 1tb3D1 ALA 290 HB3 0.18 -0.00 0.01 -0.04 1.41 1.55 1tb3D1 LEU 291 H 0.06 0.51 -0.23 -0.55 8.37 8.17 1tb3D1 LEU 291 HA 0.06 0.24 0.39 -0.75 4.35 4.28 1tb3D1 LEU 291 HB2 0.03 0.07 0.09 -0.04 1.64 1.80 1tb3D1 LEU 291 HB3 0.03 0.08 -0.01 -0.04 1.64 1.70 1tb3D1 LEU 291 HG 0.04 0.02 -0.03 -0.04 1.64 1.62 1tb3D1 LEU 291 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 1tb3D1 LEU 291 HD23 0.05 0.01 -0.22 -0.04 0.89 0.69 1tb3D1 ALA 292 H 0.04 0.50 -0.17 -0.55 8.40 8.23 1tb3D1 ALA 292 HA 0.04 0.15 0.07 -0.75 4.34 3.84 1tb3D1 ALA 292 HB3 0.03 -0.01 -0.13 -0.04 1.41 1.26 1tb3D1 LEU 293 H 0.06 0.37 -0.50 -0.55 8.37 7.75 1tb3D1 LEU 293 HA 0.09 0.06 0.58 -0.75 4.35 4.33 1tb3D1 LEU 293 HB2 0.05 0.24 0.12 -0.04 1.64 2.01 1tb3D1 LEU 293 HB3 0.05 -0.11 -0.00 -0.04 1.64 1.53 1tb3D1 LEU 293 HG 0.06 -0.10 0.04 -0.04 1.64 1.60 1tb3D1 LEU 293 HD13 0.07 0.00 -0.06 -0.04 0.93 0.90 1tb3D1 LEU 293 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 1tb3D1 GLY 294 H 0.05 0.48 -0.49 -0.55 8.43 7.93 1tb3D1 GLY 294 HA2 0.04 0.04 0.25 -0.51 4.01 3.83 1tb3D1 GLY 294 HA3 0.04 0.08 0.85 -0.51 4.01 4.47 1tb3D1 ALA 295 H 0.06 0.48 0.04 -0.55 8.40 8.44 1tb3D1 ALA 295 HA 0.05 0.18 0.57 -0.75 4.34 4.39 1tb3D1 ALA 295 HB3 0.11 -0.06 -0.14 -0.04 1.41 1.28 1tb3D1 ARG 296 H 0.11 0.66 0.46 -0.55 8.46 9.14 1tb3D1 ARG 296 HA 0.10 0.16 0.60 -0.75 4.34 4.45 1tb3D1 ARG 296 HB2 0.06 -0.05 0.16 -0.04 1.90 2.03 1tb3D1 ARG 296 HB3 0.40 -0.10 0.01 -0.04 1.80 2.07 1tb3D1 ARG 296 HG2 0.31 -0.14 0.08 -0.04 1.67 1.88 1tb3D1 ARG 296 HG3 0.24 0.02 -0.00 -0.04 1.67 1.88 1tb3D1 ARG 296 HD2 0.10 0.06 0.14 -0.04 3.22 3.48 1tb3D1 ARG 296 HD3 0.09 -0.02 0.07 -0.04 3.22 3.32 1tb3D1 CYS 297 H 0.31 0.17 0.14 -0.55 8.50 8.57 1tb3D1 CYS 297 HA 0.04 0.14 0.31 -0.75 4.58 4.32 1tb3D1 CYS 297 HB2 -0.10 -0.09 0.15 -0.04 2.97 2.89 1tb3D1 CYS 297 HB3 0.06 0.15 -0.40 -0.04 2.97 2.74 1tb3D1 ILE 298 H -0.10 0.80 0.31 -0.55 8.25 8.72 1tb3D1 ILE 298 HA 0.17 0.19 1.14 -0.75 4.18 4.93 1tb3D1 ILE 298 HB 0.08 -0.06 0.09 -0.04 1.89 1.95 1tb3D1 ILE 298 HG12 -0.04 -0.10 -0.08 -0.04 1.49 1.24 1tb3D1 ILE 298 HG13 -0.07 0.31 0.16 -0.04 1.21 1.57 1tb3D1 ILE 298 HG23 0.09 0.01 -0.15 -0.04 0.93 0.84 1tb3D1 ILE 298 HD13 -0.09 -0.04 -0.46 -0.04 0.88 0.25 1tb3D1 PHE 299 H 0.23 0.50 0.42 -0.55 8.34 8.95 1tb3D1 PHE 299 HA -0.11 0.31 0.86 -0.75 4.62 4.93 1tb3D1 PHE 299 HB2 -0.05 -0.07 -0.09 -0.04 3.15 2.90 1tb3D1 PHE 299 HB3 -0.09 -0.05 -0.21 -0.04 3.06 2.67 1tb3D1 PHE 299 HD2 -0.10 0.02 -0.58 -0.04 7.28 6.58 1tb3D1 PHE 299 HE2 -0.57 0.02 -0.30 -0.04 7.38 6.50 1tb3D1 PHE 299 HZ -1.02 0.04 -0.28 -0.04 7.32 6.02 1tb3D1 LEU 300 H -0.02 0.70 0.42 -0.55 8.37 8.92 1tb3D1 LEU 300 HA -0.07 0.05 0.99 -0.75 4.35 4.56 1tb3D1 LEU 300 HB2 -0.12 0.08 0.08 -0.04 1.64 1.63 1tb3D1 LEU 300 HB3 -0.17 -0.11 -0.06 -0.04 1.64 1.25 1tb3D1 LEU 300 HG -0.12 0.07 -0.21 -0.04 1.64 1.35 1tb3D1 LEU 300 HD13 -0.14 0.01 -0.19 -0.04 0.93 0.56 1tb3D1 LEU 300 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.63 1tb3D1 GLY 301 H -0.15 0.05 0.13 -0.55 8.43 7.92 1tb3D1 GLY 301 HA2 -0.10 0.32 0.78 -0.51 4.01 4.50 1tb3D1 GLY 301 HA3 -0.13 -0.00 0.34 -0.51 4.01 3.70 1tb3D1 ARG 302 H -0.29 0.09 0.15 -0.55 8.46 7.86 1tb3D1 ARG 302 HA -0.43 0.12 0.36 -0.75 4.34 3.64 1tb3D1 ARG 302 HB2 -0.68 -0.05 0.09 -0.04 1.90 1.23 1tb3D1 ARG 302 HB3 -0.67 0.05 0.00 -0.04 1.80 1.15 1tb3D1 ARG 302 HG2 -0.17 0.20 0.10 -0.04 1.67 1.75 1tb3D1 ARG 302 HG3 -0.14 -0.18 0.14 -0.04 1.67 1.44 1tb3D1 ARG 302 HD2 0.20 -0.14 0.06 -0.04 3.22 3.29 1tb3D1 ARG 302 HD3 0.13 0.02 0.01 -0.04 3.22 3.34 1tb3D1 PRO 303 HA -0.93 0.08 0.37 -0.51 4.44 3.46 1tb3D1 PRO 303 HB2 -0.28 0.05 -0.08 -0.04 2.28 1.92 1tb3D1 PRO 303 HB3 -0.16 0.05 0.03 -0.04 2.02 1.90 1tb3D1 PRO 303 HG2 -0.26 0.19 0.06 -0.04 2.03 1.98 1tb3D1 PRO 303 HG3 -0.62 0.06 0.03 -0.04 2.03 1.46 1tb3D1 PRO 303 HD2 -0.40 -0.10 -0.14 -0.04 3.68 3.00 1tb3D1 PRO 303 HD3 -0.69 0.06 0.11 -0.04 3.65 3.09 1tb3D1 ILE 304 H -0.33 0.30 -0.48 -0.55 8.25 7.18 1tb3D1 ILE 304 HA -0.20 0.05 0.33 -0.75 4.18 3.61 1tb3D1 ILE 304 HB -0.20 0.18 0.01 -0.04 1.89 1.84 1tb3D1 ILE 304 HG12 -0.18 -0.10 -0.15 -0.04 1.49 1.01 1tb3D1 ILE 304 HG13 -0.12 0.06 -0.01 -0.04 1.21 1.10 1tb3D1 ILE 304 HG23 -0.20 -0.01 -0.12 -0.04 0.93 0.57 1tb3D1 ILE 304 HD13 -0.17 -0.00 -0.14 -0.04 0.88 0.53 1tb3D1 LEU 305 H -0.29 0.29 -0.19 -0.55 8.37 7.63 1tb3D1 LEU 305 HA -0.11 0.01 0.44 -0.75 4.35 3.94 1tb3D1 LEU 305 HB2 -0.13 0.12 0.08 -0.04 1.64 1.67 1tb3D1 LEU 305 HB3 0.06 0.02 -0.02 -0.04 1.64 1.66 1tb3D1 LEU 305 HG -0.19 0.03 -0.03 -0.04 1.64 1.41 1tb3D1 LEU 305 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 1tb3D1 LEU 305 HD23 -0.24 -0.00 -0.12 -0.04 0.89 0.49 1tb3D1 TRP 306 H -0.11 0.44 -0.22 -0.55 7.97 7.53 1tb3D1 TRP 306 HA 0.24 0.08 0.34 -0.75 4.62 4.53 1tb3D1 TRP 306 HB2 0.13 0.09 0.00 -0.04 3.23 3.40 1tb3D1 TRP 306 HB3 0.29 0.06 -0.33 -0.04 3.23 3.21 1tb3D1 TRP 306 HD1 0.30 0.02 -0.14 -0.04 7.22 7.35 1tb3D1 TRP 306 HE1 -0.06 0.04 -0.12 -0.04 10.20 10.03 1tb3D1 TRP 306 HE3 0.12 0.04 -0.03 -0.04 7.59 7.69 1tb3D1 TRP 306 HZ2 0.11 0.04 -0.07 -0.04 7.44 7.48 1tb3D1 TRP 306 HZ3 0.07 -0.06 -0.13 -0.04 7.13 6.97 1tb3D1 TRP 306 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.13 1tb3D1 GLY 307 H 0.09 0.51 -0.27 -0.55 8.43 8.21 1tb3D1 GLY 307 HA2 0.14 0.02 0.29 -0.51 4.01 3.94 1tb3D1 GLY 307 HA3 -0.12 0.08 -0.05 -0.51 4.01 3.41 1tb3D1 LEU 308 H -0.00 0.45 -0.27 -0.55 8.37 8.01 1tb3D1 LEU 308 HA -0.20 -0.03 0.35 -0.75 4.35 3.72 1tb3D1 LEU 308 HB2 0.05 0.14 0.11 -0.04 1.64 1.91 1tb3D1 LEU 308 HB3 0.18 -0.03 -0.20 -0.04 1.64 1.55 1tb3D1 LEU 308 HG -0.11 0.11 -0.05 -0.04 1.64 1.55 1tb3D1 LEU 308 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1tb3D1 LEU 308 HD23 -0.06 -0.03 -0.19 -0.04 0.89 0.57 1tb3D1 ALA 309 H 0.23 0.58 -0.15 -0.55 8.40 8.51 1tb3D1 ALA 309 HA 0.38 0.40 0.44 -0.75 4.34 4.80 1tb3D1 ALA 309 HB3 0.32 -0.00 0.11 -0.04 1.41 1.79 1tb3D1 CYS 310 H 0.24 0.33 -0.37 -0.55 8.50 8.16 1tb3D1 CYS 310 HA 0.27 0.13 0.56 -0.75 4.58 4.78 1tb3D1 CYS 310 HB2 0.30 0.00 0.14 -0.04 2.97 3.37 1tb3D1 CYS 310 HB3 -0.02 -0.07 -0.03 -0.04 2.97 2.80 1tb3D1 LYS 311 H -0.08 0.48 0.08 -0.55 8.42 8.35 1tb3D1 LYS 311 HA -0.24 0.26 0.80 -0.75 4.32 4.38 1tb3D1 LYS 311 HB2 -0.09 -0.12 -0.08 -0.04 1.87 1.54 1tb3D1 LYS 311 HB3 -0.11 -0.03 0.10 -0.04 1.79 1.72 1tb3D1 LYS 311 HG2 -0.03 0.18 -0.25 -0.04 1.46 1.31 1tb3D1 LYS 311 HG3 0.02 -0.09 -0.46 -0.04 1.46 0.89 1tb3D1 LYS 311 HD2 0.07 -0.02 -0.16 -0.04 1.69 1.54 1tb3D1 LYS 311 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 1tb3D1 LYS 311 HE2 -0.14 0.05 -0.07 -0.04 2.99 2.79 1tb3D1 LYS 311 HE3 -0.19 -0.03 -0.08 -0.04 2.99 2.65 1tb3D1 GLY 312 H -0.96 0.71 0.09 -0.55 8.43 7.72 1tb3D1 GLY 312 HA2 -1.52 0.09 0.37 -0.51 4.01 2.44 1tb3D1 GLY 312 HA3 -2.25 -0.00 0.44 -0.51 4.01 1.68 1tb3D1 GLU 313 H -0.41 0.17 0.20 -0.55 8.60 8.01 1tb3D1 GLU 313 HA -0.19 0.05 0.28 -0.75 4.29 3.67 1tb3D1 GLU 313 HB2 -0.08 -0.04 0.18 -0.04 2.09 2.11 1tb3D1 GLU 313 HB3 -0.10 0.02 0.13 -0.04 1.99 2.01 1tb3D1 GLU 313 HG2 -0.09 -0.04 -0.19 -0.04 2.34 1.98 1tb3D1 GLU 313 HG3 -0.08 0.16 0.11 -0.04 2.34 2.48 1tb3D1 ASP 314 H -0.19 0.27 -0.06 -0.55 8.40 7.86 1tb3D1 ASP 314 HA -0.09 0.06 0.38 -0.75 4.63 4.23 1tb3D1 ASP 314 HB2 -0.10 0.15 0.05 -0.04 2.71 2.76 1tb3D1 ASP 314 HB3 -0.05 -0.01 0.02 -0.04 2.70 2.62 1tb3D1 GLY 315 H -0.23 0.32 -0.85 -0.55 8.43 7.12 1tb3D1 GLY 315 HA2 0.07 0.03 0.39 -0.51 4.01 3.98 1tb3D1 GLY 315 HA3 -0.05 0.33 0.18 -0.51 4.01 3.97 1tb3D1 VAL 316 H -0.19 0.50 -0.25 -0.55 8.24 7.76 1tb3D1 VAL 316 HA -0.20 -0.02 0.35 -0.75 4.13 3.51 1tb3D1 VAL 316 HB -0.17 0.13 0.04 -0.04 2.12 2.08 1tb3D1 VAL 316 HG13 -0.19 -0.01 -0.17 -0.04 0.97 0.57 1tb3D1 VAL 316 HG23 -0.16 0.04 -0.10 -0.04 0.95 0.68 1tb3D1 LYS 317 H -0.14 0.57 -0.21 -0.55 8.42 8.09 1tb3D1 LYS 317 HA -0.12 0.05 0.32 -0.75 4.32 3.83 1tb3D1 LYS 317 HB2 -0.09 0.02 0.08 -0.04 1.87 1.84 1tb3D1 LYS 317 HB3 -0.08 0.06 0.08 -0.04 1.79 1.81 1tb3D1 LYS 317 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.32 1tb3D1 LYS 317 HG3 -0.06 -0.03 -0.19 -0.04 1.46 1.13 1tb3D1 LYS 317 HD2 -0.08 -0.08 0.03 -0.04 1.69 1.52 1tb3D1 LYS 317 HD3 -0.07 0.08 0.03 -0.04 1.68 1.67 1tb3D1 LYS 317 HE2 -0.05 0.09 -0.32 -0.04 2.99 2.66 1tb3D1 LYS 317 HE3 -0.05 -0.00 -0.11 -0.04 2.99 2.79 1tb3D1 GLU 318 H -0.11 0.51 -0.33 -0.55 8.60 8.12 1tb3D1 GLU 318 HA -0.06 0.03 0.42 -0.75 4.29 3.93 1tb3D1 GLU 318 HB2 0.01 0.31 0.18 -0.04 2.09 2.55 1tb3D1 GLU 318 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1tb3D1 GLU 318 HG2 0.10 -0.06 -0.02 -0.04 2.34 2.32 1tb3D1 GLU 318 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 1tb3D1 VAL 319 H -0.36 0.56 -0.17 -0.55 8.24 7.72 1tb3D1 VAL 319 HA -0.37 -0.05 0.33 -0.75 4.13 3.29 1tb3D1 VAL 319 HB -0.30 0.17 0.09 -0.04 2.12 2.04 1tb3D1 VAL 319 HG13 -0.19 -0.04 -0.27 -0.04 0.97 0.43 1tb3D1 VAL 319 HG23 -0.78 0.06 0.00 -0.04 0.95 0.18 1tb3D1 LEU 320 H -0.17 0.56 -0.23 -0.55 8.37 7.99 1tb3D1 LEU 320 HA -0.12 -0.04 0.32 -0.75 4.35 3.75 1tb3D1 LEU 320 HB2 -0.12 0.13 0.07 -0.04 1.64 1.69 1tb3D1 LEU 320 HB3 -0.11 0.03 -0.06 -0.04 1.64 1.46 1tb3D1 LEU 320 HG -0.16 0.14 -0.04 -0.04 1.64 1.54 1tb3D1 LEU 320 HD13 -0.13 -0.00 -0.19 -0.04 0.93 0.57 1tb3D1 LEU 320 HD23 -0.14 -0.02 -0.18 -0.04 0.89 0.51 1tb3D1 ASP 321 H -0.10 0.64 -0.15 -0.55 8.40 8.24 1tb3D1 ASP 321 HA -0.06 0.05 0.39 -0.75 4.63 4.25 1tb3D1 ASP 321 HB2 -0.05 0.04 0.14 -0.04 2.71 2.79 1tb3D1 ASP 321 HB3 -0.04 -0.05 -0.00 -0.04 2.70 2.56 1tb3D1 ILE 322 H -0.07 0.75 -0.15 -0.55 8.25 8.23 1tb3D1 ILE 322 HA -0.01 0.04 0.42 -0.75 4.18 3.86 1tb3D1 ILE 322 HB -0.04 0.07 0.12 -0.04 1.89 2.00 1tb3D1 ILE 322 HG12 0.03 -0.02 -0.02 -0.04 1.49 1.44 1tb3D1 ILE 322 HG13 0.00 0.23 0.05 -0.04 1.21 1.46 1tb3D1 ILE 322 HG23 0.03 -0.06 -0.14 -0.04 0.93 0.72 1tb3D1 ILE 322 HD13 0.17 -0.03 -0.30 -0.04 0.88 0.68 1tb3D1 LEU 323 H -0.07 0.66 -0.09 -0.55 8.37 8.33 1tb3D1 LEU 323 HA -0.03 -0.12 0.31 -0.75 4.35 3.75 1tb3D1 LEU 323 HB2 -0.08 0.22 0.07 -0.04 1.64 1.81 1tb3D1 LEU 323 HB3 -0.07 0.07 -0.14 -0.04 1.64 1.46 1tb3D1 LEU 323 HG -0.06 0.00 -0.17 -0.04 1.64 1.38 1tb3D1 LEU 323 HD13 -0.09 -0.00 -0.23 -0.04 0.93 0.56 1tb3D1 LEU 323 HD23 -0.06 -0.04 -0.28 -0.04 0.89 0.46 1tb3D1 THR 324 H -0.05 0.60 -0.29 -0.55 8.28 7.99 1tb3D1 THR 324 HA -0.02 -0.02 0.39 -0.75 4.39 3.98 1tb3D1 THR 324 HB -0.04 0.11 0.15 -0.04 4.32 4.50 1tb3D1 THR 324 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 1tb3D1 ALA 325 H -0.03 0.72 -0.08 -0.55 8.40 8.47 1tb3D1 ALA 325 HA -0.02 0.03 0.43 -0.75 4.34 4.03 1tb3D1 ALA 325 HB3 -0.03 0.02 0.14 -0.04 1.41 1.51 1tb3D1 GLU 326 H -0.00 0.58 -0.15 -0.55 8.60 8.49 1tb3D1 GLU 326 HA 0.02 0.05 0.47 -0.75 4.29 4.07 1tb3D1 GLU 326 HB2 -0.01 0.11 0.22 -0.04 2.09 2.37 1tb3D1 GLU 326 HB3 -0.00 -0.22 0.17 -0.04 1.99 1.90 1tb3D1 GLU 326 HG2 0.01 0.04 0.08 -0.04 2.34 2.42 1tb3D1 GLU 326 HG3 -0.00 0.43 0.07 -0.04 2.34 2.79 1tb3D1 LEU 327 H 0.00 0.62 -0.07 -0.55 8.37 8.38 1tb3D1 LEU 327 HA -0.01 -0.06 0.40 -0.75 4.35 3.93 1tb3D1 LEU 327 HB2 -0.02 0.04 0.14 -0.04 1.64 1.76 1tb3D1 LEU 327 HB3 0.01 0.17 0.10 -0.04 1.64 1.88 1tb3D1 LEU 327 HG -0.02 -0.09 -0.04 -0.04 1.64 1.45 1tb3D1 LEU 327 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.84 1tb3D1 LEU 327 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1tb3D1 HIS 328 H 0.11 0.63 -0.14 -0.55 8.41 8.46 1tb3D1 HIS 328 HA -0.01 0.05 0.34 -0.75 4.63 4.26 1tb3D1 HIS 328 HB2 -0.02 0.04 0.11 -0.04 3.26 3.36 1tb3D1 HIS 328 HB3 -0.01 0.14 0.18 -0.04 3.20 3.46 1tb3D1 HIS 328 HD2 -0.01 0.01 0.04 -0.04 6.97 6.97 1tb3D1 HIS 328 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 1tb3D1 ARG 329 H 0.11 0.38 -0.30 -0.55 8.46 8.09 1tb3D1 ARG 329 HA 0.11 0.06 0.50 -0.75 4.34 4.26 1tb3D1 ARG 329 HB2 0.07 0.06 0.12 -0.04 1.90 2.12 1tb3D1 ARG 329 HB3 0.04 0.02 0.23 -0.04 1.80 2.05 1tb3D1 ARG 329 HG2 0.03 -0.04 -0.14 -0.04 1.67 1.49 1tb3D1 ARG 329 HG3 0.05 -0.02 0.04 -0.04 1.67 1.70 1tb3D1 ARG 329 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 1tb3D1 ARG 329 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1tb3D1 CYS 330 H 0.02 0.68 0.07 -0.55 8.50 8.72 1tb3D1 CYS 330 HA 0.02 0.03 0.45 -0.75 4.58 4.32 1tb3D1 CYS 330 HB2 -0.00 -0.00 0.03 -0.04 2.97 2.96 1tb3D1 CYS 330 HB3 0.00 -0.09 0.06 -0.04 2.97 2.90 1tb3D1 MET 331 H -0.03 0.57 -0.32 -0.55 8.47 8.14 1tb3D1 MET 331 HA -0.04 -0.01 0.43 -0.75 4.52 4.16 1tb3D1 MET 331 HB2 -0.12 0.09 0.09 -0.04 2.15 2.17 1tb3D1 MET 331 HB3 -0.09 0.27 -0.03 -0.04 2.03 2.14 1tb3D1 MET 331 HG2 -0.03 -0.06 -0.07 -0.04 2.63 2.43 1tb3D1 MET 331 HG3 -0.03 0.02 -0.01 -0.04 2.56 2.49 1tb3D1 MET 331 HE3 -0.05 0.03 -0.36 -0.04 2.10 1.69 1tb3D1 THR 332 H -0.08 0.42 -0.19 -0.55 8.28 7.88 1tb3D1 THR 332 HA -0.05 0.03 0.33 -0.75 4.39 3.94 1tb3D1 THR 332 HB 0.01 0.08 0.23 -0.04 4.32 4.59 1tb3D1 THR 332 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1tb3D1 LEU 333 H 0.02 0.55 -0.05 -0.55 8.37 8.35 1tb3D1 LEU 333 HA 0.12 0.01 0.40 -0.75 4.35 4.12 1tb3D1 LEU 333 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 1tb3D1 LEU 333 HB3 0.10 -0.01 -0.07 -0.04 1.64 1.62 1tb3D1 LEU 333 HG 0.09 -0.04 0.01 -0.04 1.64 1.66 1tb3D1 LEU 333 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.94 1tb3D1 LEU 333 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1tb3D1 SER 334 H -0.00 0.59 -0.21 -0.55 8.46 8.29 1tb3D1 SER 334 HA -0.12 -0.01 0.54 -0.75 4.49 4.14 1tb3D1 SER 334 HB2 -0.06 -0.04 0.06 -0.04 3.95 3.86 1tb3D1 SER 334 HB3 -0.03 -0.07 0.07 -0.04 3.93 3.85 1tb3D1 GLY 335 H -0.02 0.33 -0.38 -0.55 8.43 7.82 1tb3D1 GLY 335 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.70 1tb3D1 GLY 335 HA3 -0.04 0.24 0.78 -0.51 4.01 4.48 1tb3D1 CYS 336 H -0.03 0.68 0.09 -0.55 8.50 8.68 1tb3D1 CYS 336 HA -0.02 0.14 0.85 -0.75 4.58 4.79 1tb3D1 CYS 336 HB2 -0.03 -0.07 0.09 -0.04 2.97 2.91 1tb3D1 CYS 336 HB3 -0.02 0.03 -0.16 -0.04 2.97 2.78 1tb3D1 GLN 337 H -0.02 0.19 0.09 -0.55 8.47 8.18 1tb3D1 GLN 337 HA -0.04 0.10 0.45 -0.75 4.36 4.11 1tb3D1 GLN 337 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 1tb3D1 GLN 337 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.02 1tb3D1 GLN 337 HG2 -0.02 0.31 0.24 -0.04 2.40 2.89 1tb3D1 GLN 337 HG3 -0.01 -0.05 0.09 -0.04 2.39 2.38 1tb3D1 GLN 337 HE21 -0.01 -0.11 -0.01 -0.04 6.97 6.80 1tb3D1 GLN 337 HE22 -0.01 0.58 0.15 -0.04 7.69 8.37 1tb3D1 SER 338 H -0.02 0.14 -0.06 -0.55 8.46 7.97 1tb3D1 SER 338 HA -0.02 0.48 0.81 -0.75 4.49 5.00 1tb3D1 SER 338 HB2 -0.00 0.02 0.16 -0.04 3.95 4.08 1tb3D1 SER 338 HB3 -0.01 0.08 -0.15 -0.04 3.93 3.82 1tb3D1 VAL 339 H -0.00 0.33 0.15 -0.55 8.24 8.17 1tb3D1 VAL 339 HA -0.00 0.07 0.37 -0.75 4.13 3.81 1tb3D1 VAL 339 HB 0.01 0.03 0.11 -0.04 2.12 2.23 1tb3D1 VAL 339 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 1tb3D1 VAL 339 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.86 1tb3D1 ALA 340 H 0.00 0.03 -0.26 -0.55 8.40 7.62 1tb3D1 ALA 340 HA 0.01 0.16 0.41 -0.75 4.34 4.17 1tb3D1 ALA 340 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1tb3D1 GLU 341 H -0.00 0.29 -0.42 -0.55 8.60 7.92 1tb3D1 GLU 341 HA 0.00 0.16 0.65 -0.75 4.29 4.36 1tb3D1 GLU 341 HB2 -0.01 -0.09 0.13 -0.04 2.09 2.08 1tb3D1 GLU 341 HB3 -0.01 0.06 0.22 -0.04 1.99 2.23 1tb3D1 GLU 341 HG2 -0.00 0.07 -0.03 -0.04 2.34 2.34 1tb3D1 GLU 341 HG3 -0.00 -0.08 -0.04 -0.04 2.34 2.18 1tb3D1 ILE 342 H 0.01 0.40 -0.47 -0.55 8.25 7.64 1tb3D1 ILE 342 HA 0.00 0.03 0.65 -0.75 4.18 4.10 1tb3D1 ILE 342 HB 0.01 0.17 0.13 -0.04 1.89 2.16 1tb3D1 ILE 342 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.32 1tb3D1 ILE 342 HG13 -0.00 0.06 -0.06 -0.04 1.21 1.16 1tb3D1 ILE 342 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 1tb3D1 ILE 342 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 1tb3D1 SER 343 H 0.01 0.17 0.18 -0.55 8.46 8.28 1tb3D1 SER 343 HA 0.03 0.38 1.01 -0.75 4.49 5.16 1tb3D1 SER 343 HB2 0.03 0.03 0.14 -0.04 3.95 4.11 1tb3D1 SER 343 HB3 0.02 0.09 -0.12 -0.04 3.93 3.87 1tb3D1 PRO 344 HA 0.13 0.06 0.43 -0.51 4.44 4.55 1tb3D1 PRO 344 HB2 0.28 -0.03 0.06 -0.04 2.28 2.55 1tb3D1 PRO 344 HB3 0.19 0.15 0.16 -0.04 2.02 2.47 1tb3D1 PRO 344 HG2 0.06 -0.04 0.04 -0.04 2.03 2.06 1tb3D1 PRO 344 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1tb3D1 PRO 344 HD2 0.04 0.05 0.27 -0.04 3.68 4.00 1tb3D1 PRO 344 HD3 0.06 0.35 0.25 -0.04 3.65 4.27 1tb3D1 ASP 345 H 0.07 0.07 -0.54 -0.55 8.40 7.45 1tb3D1 ASP 345 HA 0.12 0.07 0.44 -0.75 4.63 4.52 1tb3D1 ASP 345 HB2 0.03 0.02 -0.00 -0.04 2.71 2.71 1tb3D1 ASP 345 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 1tb3D1 LEU 346 H 0.04 0.42 -0.28 -0.55 8.37 8.01 1tb3D1 LEU 346 HA -0.02 0.21 0.49 -0.75 4.35 4.27 1tb3D1 LEU 346 HB2 0.00 0.16 0.20 -0.04 1.64 1.96 1tb3D1 LEU 346 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1tb3D1 LEU 346 HG -0.03 -0.13 -0.04 -0.04 1.64 1.40 1tb3D1 LEU 346 HD13 -0.04 0.06 -0.00 -0.04 0.93 0.90 1tb3D1 LEU 346 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1tb3D1 ILE 347 H -0.00 0.27 -0.40 -0.55 8.25 7.56 1tb3D1 ILE 347 HA -0.16 0.16 0.72 -0.75 4.18 4.14 1tb3D1 ILE 347 HB -0.42 0.12 0.08 -0.04 1.89 1.63 1tb3D1 ILE 347 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.27 1tb3D1 ILE 347 HG13 -0.07 0.00 -0.11 -0.04 1.21 0.99 1tb3D1 ILE 347 HG23 -0.67 -0.02 -0.22 -0.04 0.93 -0.02 1tb3D1 ILE 347 HD13 -0.07 -0.00 -0.16 -0.04 0.88 0.61 1tb3D1 GLN 348 H -0.21 0.51 0.26 -0.55 8.47 8.49 1tb3D1 GLN 348 HA -0.08 0.05 0.53 -0.75 4.36 4.11 1tb3D1 GLN 348 HB2 -0.06 0.07 -0.05 -0.04 2.15 2.06 1tb3D1 GLN 348 HB3 -0.10 -0.08 0.22 -0.04 2.02 2.01 1tb3D1 GLN 348 HG2 -0.03 -0.03 -0.03 -0.04 2.40 2.28 1tb3D1 GLN 348 HG3 -0.02 -0.03 -0.22 -0.04 2.39 2.08 1tb3D1 GLN 348 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 1tb3D1 GLN 348 HE22 0.03 -0.10 -0.02 -0.04 7.69 7.56 1tb3D1 PHE 349 H 0.13 0.16 0.10 -0.55 8.34 8.18 1tb3D1 PHE 349 HA 0.00 0.22 0.70 -0.75 4.62 4.79 1tb3D1 PHE 349 HB2 0.00 0.01 0.09 -0.04 3.15 3.21 1tb3D1 PHE 349 HB3 0.00 -0.04 0.06 -0.04 3.06 3.03 1tb3D1 PHE 349 HD2 -0.00 -0.02 0.00 -0.04 7.28 7.22 1tb3D1 PHE 349 HE2 -0.00 0.14 0.01 -0.04 7.38 7.49 1tb3D1 PHE 349 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27