============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 2 0.900 5.795 60.816 19.092 -99.200 -91.000 PHE 21 1.000 2.352 52.250 18.020 -99.200 -91.000 HIS 27 0.900 -9.146 56.041 23.947 -99.200 -91.000 HIS 28 0.900 -0.424 60.372 25.613 -99.200 -91.000 PHE 31 1.000 1.522 58.181 19.633 -99.200 -91.000 HIS 78 0.900 7.005 57.168 1.432 -99.200 -91.000 TYR 83 0.840 6.221 60.892 6.625 -99.200 -91.000 HIS 85 0.900 10.979 63.170 12.196 -99.200 -91.000 PHE 98 1.000 5.788 27.280 11.220 -99.200 -91.000 PHE 109 1.000 18.259 28.197 4.917 -99.200 -91.000 TYR 111 0.840 8.167 33.033 1.280 -99.200 -91.000 PHE 121 1.000 22.346 43.239 8.786 -99.200 -91.000 PHE 122 1.000 21.513 43.667 4.028 -99.200 -91.000 PHE 128 1.000 21.221 51.997 15.565 -99.200 -91.000 HIS 135 0.900 23.221 61.290 19.157 -99.200 -91.000 HIS 138 0.900 10.695 51.643 21.656 -99.200 -91.000 PHE 140 1.000 8.057 48.693 20.177 -99.200 -91.000 PHE 141 1.000 14.908 44.294 16.024 -99.200 -91.000 PHE 151 1.000 7.716 25.703 20.086 -99.200 -91.000 HIS 153 0.900 6.092 18.722 12.222 -99.200 -91.000 TYR 157 0.840 8.570 30.755 13.139 -99.200 -91.000 PHE 162 1.000 16.760 29.371 19.186 -99.200 -91.000 TYR 174 0.840 26.567 48.802 16.399 -99.200 -91.000 TYR 191 0.840 -7.922 32.464 14.606 -99.200 -91.000 TRP 195 1.040 -0.914 30.111 14.425 -99.200 -91.000 TRP6 195 1.020 -0.138 28.113 15.430 -99.200 -91.000 TYR 220 0.840 6.822 55.401 20.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bd0C1 LYS 2 HA 0.04 0.12 0.27 -0.75 4.32 3.99 2bd0C1 LYS 2 HB2 0.02 -0.06 -0.08 -0.04 1.87 1.72 2bd0C1 LYS 2 HB3 -0.04 -0.02 -0.17 -0.04 1.79 1.52 2bd0C1 LYS 2 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 2bd0C1 LYS 2 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 2bd0C1 LYS 2 HD2 -0.05 0.03 -0.22 -0.04 1.69 1.41 2bd0C1 LYS 2 HD3 -0.01 0.04 0.00 -0.04 1.68 1.66 2bd0C1 LYS 2 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2bd0C1 LYS 2 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2bd0C1 HIS 3 H 0.12 0.67 0.28 -0.55 8.41 8.94 2bd0C1 HIS 3 HA 0.12 0.12 0.71 -0.75 4.63 4.83 2bd0C1 HIS 3 HB2 -0.05 -0.06 -0.00 -0.04 3.26 3.11 2bd0C1 HIS 3 HB3 0.17 -0.04 -0.11 -0.04 3.20 3.18 2bd0C1 HIS 3 HD2 0.04 0.05 -0.04 -0.04 6.97 6.97 2bd0C1 HIS 3 HE1 0.15 0.02 -0.04 -0.04 7.75 7.85 2bd0C1 ILE 4 H 0.06 0.20 0.11 -0.55 8.25 8.06 2bd0C1 ILE 4 HA -0.28 0.17 0.84 -0.75 4.18 4.15 2bd0C1 ILE 4 HB -0.18 -0.19 0.22 -0.04 1.89 1.69 2bd0C1 ILE 4 HG12 -0.26 0.10 -0.08 -0.04 1.49 1.21 2bd0C1 ILE 4 HG13 -0.64 0.10 -0.01 -0.04 1.21 0.62 2bd0C1 ILE 4 HG23 -0.44 0.01 -0.03 -0.04 0.93 0.42 2bd0C1 ILE 4 HD13 -0.50 -0.00 -0.20 -0.04 0.88 0.13 2bd0C1 LEU 5 H -0.24 0.68 0.40 -0.55 8.37 8.67 2bd0C1 LEU 5 HA -0.19 0.27 1.15 -0.75 4.35 4.83 2bd0C1 LEU 5 HB2 -0.34 -0.09 0.05 -0.04 1.64 1.22 2bd0C1 LEU 5 HB3 -0.46 -0.02 -0.05 -0.04 1.64 1.07 2bd0C1 LEU 5 HG -0.31 0.10 -0.15 -0.04 1.64 1.24 2bd0C1 LEU 5 HD13 -1.10 -0.01 -0.14 -0.04 0.93 -0.35 2bd0C1 LEU 5 HD23 -0.38 -0.01 -0.42 -0.04 0.89 0.04 2bd0C1 LEU 6 H -0.11 0.71 0.40 -0.55 8.37 8.83 2bd0C1 LEU 6 HA -0.07 0.30 1.07 -0.75 4.35 4.89 2bd0C1 LEU 6 HB2 -0.04 0.05 0.02 -0.04 1.64 1.64 2bd0C1 LEU 6 HB3 -0.04 -0.01 0.24 -0.04 1.64 1.80 2bd0C1 LEU 6 HG -0.02 -0.13 -0.30 -0.04 1.64 1.15 2bd0C1 LEU 6 HD13 0.00 0.04 -0.08 -0.04 0.93 0.85 2bd0C1 LEU 6 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 2bd0C1 ILE 7 H -0.05 0.73 0.29 -0.55 8.25 8.67 2bd0C1 ILE 7 HA -0.04 0.16 1.08 -0.75 4.18 4.62 2bd0C1 ILE 7 HB -0.02 -0.07 0.16 -0.04 1.89 1.91 2bd0C1 ILE 7 HG12 -0.10 0.06 -0.25 -0.04 1.49 1.15 2bd0C1 ILE 7 HG13 -0.00 0.01 -0.14 -0.04 1.21 1.04 2bd0C1 ILE 7 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.78 2bd0C1 ILE 7 HD13 -0.09 0.04 -0.25 -0.04 0.88 0.54 2bd0C1 THR 8 H -0.02 0.50 0.32 -0.55 8.28 8.53 2bd0C1 THR 8 HA -0.01 0.15 0.83 -0.75 4.39 4.61 2bd0C1 THR 8 HB -0.00 -0.08 0.14 -0.04 4.32 4.34 2bd0C1 THR 8 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 2bd0C1 GLY 9 H 0.00 0.27 0.37 -0.55 8.43 8.52 2bd0C1 GLY 9 HA2 0.01 -0.11 0.50 -0.51 4.01 3.89 2bd0C1 GLY 9 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 2bd0C1 ALA 10 H -0.00 0.48 -0.03 -0.55 8.40 8.30 2bd0C1 ALA 10 HA 0.00 0.08 0.05 -0.75 4.34 3.72 2bd0C1 ALA 10 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.39 2bd0C1 GLY 11 H 0.00 -0.05 -0.39 -0.55 8.43 7.45 2bd0C1 GLY 11 HA2 0.00 0.19 0.25 -0.51 4.01 3.94 2bd0C1 GLY 11 HA3 0.00 -0.12 0.17 -0.51 4.01 3.55 2bd0C1 LYS 12 H 0.01 0.24 -0.17 -0.55 8.42 7.93 2bd0C1 LYS 12 HA -0.00 0.28 0.84 -0.75 4.32 4.68 2bd0C1 LYS 12 HB2 0.01 -0.03 -0.02 -0.04 1.87 1.79 2bd0C1 LYS 12 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.82 2bd0C1 LYS 12 HG2 -0.00 0.15 -0.05 -0.04 1.46 1.51 2bd0C1 LYS 12 HG3 0.01 -0.15 -0.38 -0.04 1.46 0.90 2bd0C1 LYS 12 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2bd0C1 LYS 12 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 2bd0C1 LYS 12 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 2bd0C1 LYS 12 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 2bd0C1 GLY 13 H -0.02 0.17 0.17 -0.55 8.43 8.21 2bd0C1 GLY 13 HA2 -0.02 0.13 0.40 -0.51 4.01 4.01 2bd0C1 GLY 13 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 2bd0C1 ILE 14 H 0.03 0.15 0.18 -0.55 8.25 8.06 2bd0C1 ILE 14 HA 0.01 0.03 0.42 -0.75 4.18 3.89 2bd0C1 ILE 14 HB 0.04 0.04 0.12 -0.04 1.89 2.05 2bd0C1 ILE 14 HG12 0.06 0.11 -0.02 -0.04 1.49 1.61 2bd0C1 ILE 14 HG13 0.04 -0.04 0.01 -0.04 1.21 1.18 2bd0C1 ILE 14 HG23 0.01 0.03 -0.17 -0.04 0.93 0.77 2bd0C1 ILE 14 HD13 0.07 -0.03 0.03 -0.04 0.88 0.91 2bd0C1 GLY 15 H 0.01 0.16 0.01 -0.55 8.43 8.07 2bd0C1 GLY 15 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2bd0C1 GLY 15 HA3 0.01 0.31 0.18 -0.51 4.01 3.99 2bd0C1 ARG 16 H 0.00 0.40 -0.42 -0.55 8.46 7.89 2bd0C1 ARG 16 HA 0.00 0.22 0.39 -0.75 4.34 4.20 2bd0C1 ARG 16 HB2 -0.00 -0.05 -0.48 -0.04 1.90 1.33 2bd0C1 ARG 16 HB3 -0.00 0.04 -0.33 -0.04 1.80 1.47 2bd0C1 ARG 16 HG2 -0.00 -0.02 -0.36 -0.04 1.67 1.25 2bd0C1 ARG 16 HG3 0.00 0.03 -0.06 -0.04 1.67 1.60 2bd0C1 ARG 16 HD2 -0.00 0.12 -0.09 -0.04 3.22 3.20 2bd0C1 ARG 16 HD3 -0.01 -0.10 -0.10 -0.04 3.22 2.97 2bd0C1 ALA 17 H -0.01 0.44 -0.26 -0.55 8.40 8.03 2bd0C1 ALA 17 HA -0.02 0.03 0.34 -0.75 4.34 3.94 2bd0C1 ALA 17 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.25 2bd0C1 ILE 18 H -0.03 0.57 -0.20 -0.55 8.25 8.04 2bd0C1 ILE 18 HA -0.14 0.01 0.39 -0.75 4.18 3.69 2bd0C1 ILE 18 HB -0.01 0.10 0.10 -0.04 1.89 2.04 2bd0C1 ILE 18 HG12 -0.15 -0.02 -0.04 -0.04 1.49 1.24 2bd0C1 ILE 18 HG13 -0.06 0.11 -0.01 -0.04 1.21 1.20 2bd0C1 ILE 18 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.68 2bd0C1 ILE 18 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.59 2bd0C1 ALA 19 H 0.02 0.51 -0.20 -0.55 8.40 8.19 2bd0C1 ALA 19 HA 0.14 0.04 0.34 -0.75 4.34 4.10 2bd0C1 ALA 19 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 2bd0C1 LEU 20 H 0.01 0.50 -0.16 -0.55 8.37 8.18 2bd0C1 LEU 20 HA 0.03 0.05 0.37 -0.75 4.35 4.05 2bd0C1 LEU 20 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 2bd0C1 LEU 20 HB3 -0.01 0.03 0.06 -0.04 1.64 1.69 2bd0C1 LEU 20 HG 0.00 -0.00 -0.12 -0.04 1.64 1.48 2bd0C1 LEU 20 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 2bd0C1 LEU 20 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 2bd0C1 GLU 21 H -0.04 0.54 -0.21 -0.55 8.60 8.35 2bd0C1 GLU 21 HA -0.06 0.01 0.41 -0.75 4.29 3.90 2bd0C1 GLU 21 HB2 -0.11 -0.04 0.02 -0.04 2.09 1.92 2bd0C1 GLU 21 HB3 -0.23 0.09 0.05 -0.04 1.99 1.87 2bd0C1 GLU 21 HG2 -0.21 0.04 -0.36 -0.04 2.34 1.76 2bd0C1 GLU 21 HG3 -0.22 0.03 -0.19 -0.04 2.34 1.92 2bd0C1 PHE 22 H 0.08 0.52 -0.23 -0.55 8.34 8.15 2bd0C1 PHE 22 HA 0.07 0.04 0.43 -0.75 4.62 4.41 2bd0C1 PHE 22 HB2 -0.02 0.12 0.12 -0.04 3.15 3.33 2bd0C1 PHE 22 HB3 0.08 0.01 -0.11 -0.04 3.06 2.99 2bd0C1 PHE 22 HD2 -0.00 0.03 -0.10 -0.04 7.28 7.17 2bd0C1 PHE 22 HE2 -0.23 -0.01 -0.12 -0.04 7.38 6.98 2bd0C1 PHE 22 HZ -0.42 0.03 -0.15 -0.04 7.32 6.74 2bd0C1 ALA 23 H 0.14 0.38 -0.23 -0.55 8.40 8.13 2bd0C1 ALA 23 HA 0.08 0.07 0.41 -0.75 4.34 4.16 2bd0C1 ALA 23 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2bd0C1 ARG 24 H 0.06 0.49 -0.11 -0.55 8.46 8.35 2bd0C1 ARG 24 HA 0.09 0.08 0.46 -0.75 4.34 4.22 2bd0C1 ARG 24 HB2 -0.03 0.06 0.13 -0.04 1.90 2.02 2bd0C1 ARG 24 HB3 -0.08 -0.06 0.03 -0.04 1.80 1.64 2bd0C1 ARG 24 HG2 0.03 -0.01 0.03 -0.04 1.67 1.67 2bd0C1 ARG 24 HG3 0.01 0.21 0.08 -0.04 1.67 1.94 2bd0C1 ARG 24 HD2 -0.04 -0.04 -0.08 -0.04 3.22 3.01 2bd0C1 ARG 24 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.08 2bd0C1 ALA 25 H 0.10 0.42 -0.34 -0.55 8.40 8.04 2bd0C1 ALA 25 HA 0.10 -0.04 0.43 -0.75 4.34 4.07 2bd0C1 ALA 25 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 2bd0C1 ALA 26 H 0.24 0.36 -0.32 -0.55 8.40 8.13 2bd0C1 ALA 26 HA 0.26 0.20 0.45 -0.75 4.34 4.50 2bd0C1 ALA 26 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 2bd0C1 ARG 27 H 0.17 0.20 -0.45 -0.55 8.46 7.83 2bd0C1 ARG 27 HA 0.08 0.10 0.53 -0.75 4.34 4.29 2bd0C1 ARG 27 HB2 0.10 0.24 0.16 -0.04 1.90 2.37 2bd0C1 ARG 27 HB3 0.26 0.04 0.19 -0.04 1.80 2.26 2bd0C1 ARG 27 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.53 2bd0C1 ARG 27 HG3 0.04 0.03 0.05 -0.04 1.67 1.75 2bd0C1 ARG 27 HD2 0.23 -0.01 -0.03 -0.04 3.22 3.38 2bd0C1 ARG 27 HD3 -0.02 -0.10 -0.03 -0.04 3.22 3.03 2bd0C1 HIS 28 H 0.35 0.38 -0.04 -0.55 8.41 8.56 2bd0C1 HIS 28 HA 0.06 0.05 0.59 -0.75 4.63 4.57 2bd0C1 HIS 28 HB2 0.07 0.05 0.12 -0.04 3.26 3.47 2bd0C1 HIS 28 HB3 0.05 -0.08 0.02 -0.04 3.20 3.15 2bd0C1 HIS 28 HD2 0.02 -0.05 0.00 -0.04 6.97 6.90 2bd0C1 HIS 28 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 2bd0C1 HIS 29 H 0.29 0.71 -0.18 -0.55 8.41 8.68 2bd0C1 HIS 29 HA 0.09 0.11 0.90 -0.75 4.63 4.98 2bd0C1 HIS 29 HB2 0.09 -0.08 -0.00 -0.04 3.26 3.23 2bd0C1 HIS 29 HB3 0.17 0.16 0.19 -0.04 3.20 3.67 2bd0C1 HIS 29 HD2 0.07 -0.05 -0.06 -0.04 6.97 6.89 2bd0C1 HIS 29 HE1 0.01 0.07 -0.06 -0.04 7.75 7.72 2bd0C1 PRO 30 HA 0.05 0.28 0.39 -0.51 4.44 4.66 2bd0C1 PRO 30 HB2 0.08 -0.08 0.01 -0.04 2.28 2.25 2bd0C1 PRO 30 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 2bd0C1 PRO 30 HG2 0.06 -0.06 0.04 -0.04 2.03 2.02 2bd0C1 PRO 30 HG3 0.06 0.19 -0.00 -0.04 2.03 2.23 2bd0C1 PRO 30 HD2 0.17 -0.01 0.13 -0.04 3.68 3.92 2bd0C1 PRO 30 HD3 0.14 0.35 -0.64 -0.04 3.65 3.45 2bd0C1 ASP 31 H 0.13 0.05 -0.37 -0.55 8.40 7.66 2bd0C1 ASP 31 HA 0.02 0.04 0.37 -0.75 4.63 4.30 2bd0C1 ASP 31 HB2 -0.04 0.01 -0.03 -0.04 2.71 2.61 2bd0C1 ASP 31 HB3 0.05 -0.00 0.06 -0.04 2.70 2.77 2bd0C1 PHE 32 H -0.13 0.58 -0.51 -0.55 8.34 7.73 2bd0C1 PHE 32 HA -0.22 0.05 0.79 -0.75 4.62 4.49 2bd0C1 PHE 32 HB2 -0.44 -0.07 -0.06 -0.04 3.15 2.53 2bd0C1 PHE 32 HB3 -0.23 0.27 0.14 -0.04 3.06 3.19 2bd0C1 PHE 32 HD2 -0.36 0.03 -0.18 -0.04 7.28 6.73 2bd0C1 PHE 32 HE2 0.00 0.01 -0.10 -0.04 7.38 7.26 2bd0C1 PHE 32 HZ -0.20 -0.09 -0.13 -0.04 7.32 6.86 2bd0C1 GLU 33 H -0.06 0.16 0.04 -0.55 8.60 8.20 2bd0C1 GLU 33 HA -0.28 0.28 0.97 -0.75 4.29 4.51 2bd0C1 GLU 33 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 2bd0C1 GLU 33 HB3 -0.07 -0.03 0.06 -0.04 1.99 1.91 2bd0C1 GLU 33 HG2 -0.06 0.06 -0.00 -0.04 2.34 2.30 2bd0C1 GLU 33 HG3 -0.03 0.11 -0.24 -0.04 2.34 2.14 2bd0C1 PRO 34 HA -0.22 0.22 0.97 -0.51 4.44 4.90 2bd0C1 PRO 34 HB2 -0.32 -0.04 -0.13 -0.04 2.28 1.75 2bd0C1 PRO 34 HB3 -0.77 -0.01 -0.07 -0.04 2.02 1.13 2bd0C1 PRO 34 HG2 -0.28 -0.05 -0.01 -0.04 2.03 1.64 2bd0C1 PRO 34 HG3 -0.48 0.08 -0.08 -0.04 2.03 1.51 2bd0C1 PRO 34 HD2 -0.42 0.16 0.23 -0.04 3.68 3.60 2bd0C1 PRO 34 HD3 -1.50 0.20 -0.32 -0.04 3.65 1.99 2bd0C1 VAL 35 H -0.20 0.71 0.31 -0.55 8.24 8.50 2bd0C1 VAL 35 HA -0.14 0.14 0.72 -0.75 4.13 4.09 2bd0C1 VAL 35 HB -0.41 -0.05 0.13 -0.04 2.12 1.75 2bd0C1 VAL 35 HG13 -0.30 -0.02 -0.27 -0.04 0.97 0.34 2bd0C1 VAL 35 HG23 -0.12 0.02 -0.16 -0.04 0.95 0.65 2bd0C1 LEU 36 H -0.11 0.76 0.12 -0.55 8.37 8.60 2bd0C1 LEU 36 HA -0.17 0.14 0.82 -0.75 4.35 4.39 2bd0C1 LEU 36 HB2 -0.05 0.00 0.20 -0.04 1.64 1.74 2bd0C1 LEU 36 HB3 -0.06 -0.09 -0.04 -0.04 1.64 1.41 2bd0C1 LEU 36 HG -0.10 0.11 -0.14 -0.04 1.64 1.47 2bd0C1 LEU 36 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 2bd0C1 LEU 36 HD23 -0.17 -0.00 -0.15 -0.04 0.89 0.52 2bd0C1 VAL 37 H -0.14 0.90 0.37 -0.55 8.24 8.82 2bd0C1 VAL 37 HA 0.00 0.21 0.83 -0.75 4.13 4.41 2bd0C1 VAL 37 HB -0.04 -0.07 0.30 -0.04 2.12 2.26 2bd0C1 VAL 37 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.93 2bd0C1 VAL 37 HG23 -0.14 0.04 -0.06 -0.04 0.95 0.75 2bd0C1 LEU 38 H -0.00 0.54 0.30 -0.55 8.37 8.65 2bd0C1 LEU 38 HA -0.02 0.18 0.95 -0.75 4.35 4.71 2bd0C1 LEU 38 HB2 -0.01 -0.07 0.04 -0.04 1.64 1.56 2bd0C1 LEU 38 HB3 -0.01 -0.10 -0.05 -0.04 1.64 1.45 2bd0C1 LEU 38 HG -0.02 0.20 -0.22 -0.04 1.64 1.55 2bd0C1 LEU 38 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 2bd0C1 LEU 38 HD23 -0.02 0.03 -0.22 -0.04 0.89 0.64 2bd0C1 SER 39 H -0.01 0.54 0.39 -0.55 8.46 8.83 2bd0C1 SER 39 HA -0.01 0.25 1.05 -0.75 4.49 5.03 2bd0C1 SER 39 HB2 -0.01 0.09 -0.20 -0.04 3.95 3.79 2bd0C1 SER 39 HB3 -0.01 -0.10 0.04 -0.04 3.93 3.82 2bd0C1 SER 40 H -0.01 0.52 0.41 -0.55 8.46 8.84 2bd0C1 SER 40 HA 0.00 0.04 0.57 -0.75 4.49 4.35 2bd0C1 SER 40 HB2 0.01 -0.02 0.27 -0.04 3.95 4.16 2bd0C1 SER 40 HB3 0.00 -0.00 -0.06 -0.04 3.93 3.82 2bd0C1 ARG 41 H 0.01 0.13 0.21 -0.55 8.46 8.26 2bd0C1 ARG 41 HA 0.00 0.20 0.72 -0.75 4.34 4.51 2bd0C1 ARG 41 HB2 0.02 -0.00 0.11 -0.04 1.90 1.99 2bd0C1 ARG 41 HB3 0.02 0.05 0.14 -0.04 1.80 1.97 2bd0C1 ARG 41 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 2bd0C1 ARG 41 HG3 0.01 -0.07 0.09 -0.04 1.67 1.66 2bd0C1 ARG 41 HD2 0.04 0.05 0.03 -0.04 3.22 3.29 2bd0C1 ARG 41 HD3 0.01 -0.07 0.05 -0.04 3.22 3.17 2bd0C1 THR 42 H 0.00 0.04 -0.18 -0.55 8.28 7.59 2bd0C1 THR 42 HA 0.00 0.28 1.05 -0.75 4.39 4.96 2bd0C1 THR 42 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 2bd0C1 THR 42 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2bd0C1 ALA 43 H -0.00 0.29 0.09 -0.55 8.40 8.23 2bd0C1 ALA 43 HA -0.01 0.07 0.31 -0.75 4.34 3.96 2bd0C1 ALA 43 HB3 -0.01 0.05 0.08 -0.04 1.41 1.50 2bd0C1 ALA 44 H -0.00 0.12 -0.09 -0.55 8.40 7.88 2bd0C1 ALA 44 HA -0.00 0.12 0.38 -0.75 4.34 4.08 2bd0C1 ALA 44 HB3 0.00 0.03 0.04 -0.04 1.41 1.45 2bd0C1 ASP 45 H 0.00 0.11 -0.40 -0.55 8.40 7.56 2bd0C1 ASP 45 HA 0.00 0.12 0.48 -0.75 4.63 4.48 2bd0C1 ASP 45 HB2 0.00 0.11 0.14 -0.04 2.71 2.93 2bd0C1 ASP 45 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 2bd0C1 LEU 46 H -0.00 0.35 -0.12 -0.55 8.37 8.05 2bd0C1 LEU 46 HA -0.00 0.03 0.28 -0.75 4.35 3.91 2bd0C1 LEU 46 HB2 -0.01 0.14 0.06 -0.04 1.64 1.79 2bd0C1 LEU 46 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.55 2bd0C1 LEU 46 HG -0.00 0.01 -0.12 -0.04 1.64 1.49 2bd0C1 LEU 46 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.65 2bd0C1 LEU 46 HD23 -0.00 -0.01 -0.41 -0.04 0.89 0.43 2bd0C1 GLU 47 H -0.00 0.41 -0.20 -0.55 8.60 8.27 2bd0C1 GLU 47 HA -0.00 0.06 0.39 -0.75 4.29 3.98 2bd0C1 GLU 47 HB2 -0.00 0.06 0.12 -0.04 2.09 2.23 2bd0C1 GLU 47 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 2bd0C1 GLU 47 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 2bd0C1 GLU 47 HG3 -0.00 0.10 -0.05 -0.04 2.34 2.35 2bd0C1 LYS 48 H 0.00 0.39 -0.21 -0.55 8.42 8.05 2bd0C1 LYS 48 HA 0.00 0.06 0.47 -0.75 4.32 4.10 2bd0C1 LYS 48 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 2bd0C1 LYS 48 HB3 0.00 0.09 0.19 -0.04 1.79 2.02 2bd0C1 LYS 48 HG2 0.00 0.01 -0.20 -0.04 1.46 1.22 2bd0C1 LYS 48 HG3 0.00 -0.01 0.03 -0.04 1.46 1.45 2bd0C1 LYS 48 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2bd0C1 LYS 48 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 2bd0C1 LYS 48 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 2bd0C1 LYS 48 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2bd0C1 ILE 49 H 0.00 0.52 -0.02 -0.55 8.25 8.20 2bd0C1 ILE 49 HA 0.00 0.04 0.43 -0.75 4.18 3.90 2bd0C1 ILE 49 HB 0.00 0.02 0.10 -0.04 1.89 1.97 2bd0C1 ILE 49 HG12 0.00 -0.04 0.05 -0.04 1.49 1.47 2bd0C1 ILE 49 HG13 0.00 0.12 0.05 -0.04 1.21 1.34 2bd0C1 ILE 49 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 2bd0C1 ILE 49 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.63 2bd0C1 SER 50 H 0.00 0.49 -0.32 -0.55 8.46 8.09 2bd0C1 SER 50 HA 0.00 0.03 0.34 -0.75 4.49 4.11 2bd0C1 SER 50 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2bd0C1 SER 50 HB3 0.00 0.09 0.16 -0.04 3.93 4.14 2bd0C1 LEU 51 H 0.00 0.50 -0.15 -0.55 8.37 8.18 2bd0C1 LEU 51 HA 0.00 0.03 0.38 -0.75 4.35 4.01 2bd0C1 LEU 51 HB2 0.00 0.06 0.16 -0.04 1.64 1.82 2bd0C1 LEU 51 HB3 0.00 0.10 0.17 -0.04 1.64 1.87 2bd0C1 LEU 51 HG 0.01 -0.00 -0.13 -0.04 1.64 1.47 2bd0C1 LEU 51 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 2bd0C1 LEU 51 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 2bd0C1 GLU 52 H 0.01 0.45 -0.23 -0.55 8.60 8.28 2bd0C1 GLU 52 HA 0.01 0.02 0.40 -0.75 4.29 3.96 2bd0C1 GLU 52 HB2 0.01 0.10 0.13 -0.04 2.09 2.28 2bd0C1 GLU 52 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2bd0C1 GLU 52 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2bd0C1 GLU 52 HG3 0.00 0.33 0.11 -0.04 2.34 2.74 2bd0C1 CYS 53 H 0.01 0.54 -0.18 -0.55 8.50 8.33 2bd0C1 CYS 53 HA 0.02 0.03 0.45 -0.75 4.58 4.32 2bd0C1 CYS 53 HB2 0.01 0.09 0.08 -0.04 2.97 3.11 2bd0C1 CYS 53 HB3 0.01 0.00 -0.08 -0.04 2.97 2.86 2bd0C1 ARG 54 H 0.01 0.50 -0.20 -0.55 8.46 8.22 2bd0C1 ARG 54 HA 0.00 0.28 0.52 -0.75 4.34 4.39 2bd0C1 ARG 54 HB2 0.00 0.09 0.16 -0.04 1.90 2.10 2bd0C1 ARG 54 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 2bd0C1 ARG 54 HG2 0.00 0.08 0.06 -0.04 1.67 1.77 2bd0C1 ARG 54 HG3 0.00 0.19 0.02 -0.04 1.67 1.84 2bd0C1 ARG 54 HD2 0.00 -0.07 -0.09 -0.04 3.22 3.03 2bd0C1 ARG 54 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2bd0C1 ALA 55 H 0.01 0.42 -0.25 -0.55 8.40 8.03 2bd0C1 ALA 55 HA 0.01 0.00 0.41 -0.75 4.34 4.00 2bd0C1 ALA 55 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2bd0C1 GLU 56 H 0.02 0.24 -0.68 -0.55 8.60 7.63 2bd0C1 GLU 56 HA 0.04 0.05 0.57 -0.75 4.29 4.20 2bd0C1 GLU 56 HB2 0.03 0.17 0.02 -0.04 2.09 2.27 2bd0C1 GLU 56 HB3 0.05 0.03 -0.09 -0.04 1.99 1.94 2bd0C1 GLU 56 HG2 0.03 0.17 0.01 -0.04 2.34 2.50 2bd0C1 GLU 56 HG3 0.03 -0.08 -0.04 -0.04 2.34 2.21 2bd0C1 GLY 57 H 0.01 0.48 -0.47 -0.55 8.43 7.90 2bd0C1 GLY 57 HA2 0.01 0.00 0.30 -0.51 4.01 3.80 2bd0C1 GLY 57 HA3 0.01 0.08 0.58 -0.51 4.01 4.17 2bd0C1 ALA 58 H 0.01 0.26 0.04 -0.55 8.40 8.15 2bd0C1 ALA 58 HA -0.04 0.23 0.80 -0.75 4.34 4.58 2bd0C1 ALA 58 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 2bd0C1 LEU 59 H -0.07 0.34 0.22 -0.55 8.37 8.31 2bd0C1 LEU 59 HA -0.02 0.08 0.69 -0.75 4.35 4.35 2bd0C1 LEU 59 HB2 -0.06 0.13 0.25 -0.04 1.64 1.92 2bd0C1 LEU 59 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 2bd0C1 LEU 59 HG -0.04 0.07 0.03 -0.04 1.64 1.66 2bd0C1 LEU 59 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.84 2bd0C1 LEU 59 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 2bd0C1 THR 60 H -0.00 0.22 0.21 -0.55 8.28 8.16 2bd0C1 THR 60 HA -0.03 0.26 0.95 -0.75 4.39 4.82 2bd0C1 THR 60 HB -0.00 -0.07 0.05 -0.04 4.32 4.25 2bd0C1 THR 60 HG23 -0.01 0.04 -0.32 -0.04 1.22 0.89 2bd0C1 ASP 61 H 0.01 0.57 0.24 -0.55 8.40 8.67 2bd0C1 ASP 61 HA 0.06 0.09 0.72 -0.75 4.63 4.75 2bd0C1 ASP 61 HB2 0.17 0.09 -0.25 -0.04 2.71 2.67 2bd0C1 ASP 61 HB3 0.14 -0.05 0.03 -0.04 2.70 2.77 2bd0C1 THR 62 H 0.02 0.17 0.12 -0.55 8.28 8.04 2bd0C1 THR 62 HA -0.00 0.30 1.02 -0.75 4.39 4.95 2bd0C1 THR 62 HB -0.01 -0.10 -0.05 -0.04 4.32 4.12 2bd0C1 THR 62 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 2bd0C1 ILE 63 H -0.03 0.60 0.30 -0.55 8.25 8.57 2bd0C1 ILE 63 HA -0.09 0.10 0.77 -0.75 4.18 4.20 2bd0C1 ILE 63 HB -0.27 0.12 -0.20 -0.04 1.89 1.49 2bd0C1 ILE 63 HG12 -0.08 -0.08 -0.43 -0.04 1.49 0.86 2bd0C1 ILE 63 HG13 -0.15 0.01 -0.04 -0.04 1.21 0.99 2bd0C1 ILE 63 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.77 2bd0C1 ILE 63 HD13 -0.23 -0.00 -0.14 -0.04 0.88 0.46 2bd0C1 THR 64 H -0.05 0.18 0.10 -0.55 8.28 7.97 2bd0C1 THR 64 HA -0.02 0.11 0.68 -0.75 4.39 4.41 2bd0C1 THR 64 HB -0.02 0.04 0.14 -0.04 4.32 4.43 2bd0C1 THR 64 HG23 -0.01 -0.04 -0.16 -0.04 1.22 0.97 2bd0C1 ALA 65 H -0.01 0.55 0.34 -0.55 8.40 8.73 2bd0C1 ALA 65 HA -0.01 0.10 0.58 -0.75 4.34 4.25 2bd0C1 ALA 65 HB3 -0.01 0.03 -0.19 -0.04 1.41 1.19 2bd0C1 ASP 66 H -0.00 0.25 0.09 -0.55 8.40 8.18 2bd0C1 ASP 66 HA 0.00 0.12 0.80 -0.75 4.63 4.80 2bd0C1 ASP 66 HB2 0.01 0.09 0.02 -0.04 2.71 2.79 2bd0C1 ASP 66 HB3 0.00 -0.00 0.21 -0.04 2.70 2.87 2bd0C1 ILE 67 H -0.00 0.20 0.02 -0.55 8.25 7.91 2bd0C1 ILE 67 HA 0.02 0.14 0.29 -0.75 4.18 3.87 2bd0C1 ILE 67 HB 0.03 0.12 0.03 -0.04 1.89 2.03 2bd0C1 ILE 67 HG12 -0.01 -0.11 -0.01 -0.04 1.49 1.33 2bd0C1 ILE 67 HG13 -0.00 0.03 -0.25 -0.04 1.21 0.95 2bd0C1 ILE 67 HG23 0.01 0.01 -0.07 -0.04 0.93 0.83 2bd0C1 ILE 67 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 2bd0C1 SER 68 H -0.01 -0.03 -0.51 -0.55 8.46 7.36 2bd0C1 SER 68 HA 0.01 0.31 0.61 -0.75 4.49 4.67 2bd0C1 SER 68 HB2 -0.04 0.02 -0.05 -0.04 3.95 3.83 2bd0C1 SER 68 HB3 -0.08 -0.06 -0.19 -0.04 3.93 3.57 2bd0C1 ASP 69 H 0.00 0.42 -0.31 -0.55 8.40 7.96 2bd0C1 ASP 69 HA -0.00 0.16 0.78 -0.75 4.63 4.82 2bd0C1 ASP 69 HB2 0.00 0.03 0.08 -0.04 2.71 2.77 2bd0C1 ASP 69 HB3 0.00 0.09 0.27 -0.04 2.70 3.02 2bd0C1 MET 70 H -0.03 0.27 0.11 -0.55 8.47 8.27 2bd0C1 MET 70 HA -0.03 0.12 0.30 -0.75 4.52 4.16 2bd0C1 MET 70 HB2 -0.08 -0.01 0.08 -0.04 2.15 2.10 2bd0C1 MET 70 HB3 -0.14 0.07 0.05 -0.04 2.03 1.96 2bd0C1 MET 70 HG2 -0.07 0.01 0.08 -0.04 2.63 2.60 2bd0C1 MET 70 HG3 -0.20 0.05 0.03 -0.04 2.56 2.40 2bd0C1 MET 70 HE3 0.08 0.03 -0.28 -0.04 2.10 1.88 2bd0C1 ALA 71 H -0.02 0.06 -0.30 -0.55 8.40 7.60 2bd0C1 ALA 71 HA -0.02 0.15 0.45 -0.75 4.34 4.17 2bd0C1 ALA 71 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2bd0C1 ASP 72 H -0.01 0.19 -0.15 -0.55 8.40 7.89 2bd0C1 ASP 72 HA -0.00 0.10 0.49 -0.75 4.63 4.46 2bd0C1 ASP 72 HB2 0.00 0.33 0.20 -0.04 2.71 3.20 2bd0C1 ASP 72 HB3 -0.00 -0.09 -0.05 -0.04 2.70 2.52 2bd0C1 VAL 73 H 0.01 0.41 -0.20 -0.55 8.24 7.90 2bd0C1 VAL 73 HA 0.02 0.01 0.37 -0.75 4.13 3.78 2bd0C1 VAL 73 HB 0.02 0.13 0.08 -0.04 2.12 2.31 2bd0C1 VAL 73 HG13 0.07 -0.01 -0.25 -0.04 0.97 0.74 2bd0C1 VAL 73 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 2bd0C1 ARG 74 H 0.00 0.38 -0.30 -0.55 8.46 7.99 2bd0C1 ARG 74 HA 0.01 0.06 0.43 -0.75 4.34 4.09 2bd0C1 ARG 74 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 2bd0C1 ARG 74 HB3 -0.00 0.13 0.14 -0.04 1.80 2.03 2bd0C1 ARG 74 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.54 2bd0C1 ARG 74 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 2bd0C1 ARG 74 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2bd0C1 ARG 74 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 2bd0C1 ARG 75 H 0.01 0.31 -0.21 -0.55 8.46 8.01 2bd0C1 ARG 75 HA 0.02 0.04 0.40 -0.75 4.34 4.05 2bd0C1 ARG 75 HB2 -0.00 0.04 0.11 -0.04 1.90 2.01 2bd0C1 ARG 75 HB3 -0.00 0.01 0.18 -0.04 1.80 1.95 2bd0C1 ARG 75 HG2 -0.03 0.01 -0.16 -0.04 1.67 1.45 2bd0C1 ARG 75 HG3 0.00 0.00 0.02 -0.04 1.67 1.65 2bd0C1 ARG 75 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 2bd0C1 ARG 75 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2bd0C1 LEU 76 H 0.02 0.69 -0.13 -0.55 8.37 8.39 2bd0C1 LEU 76 HA 0.04 0.02 0.35 -0.75 4.35 4.01 2bd0C1 LEU 76 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 2bd0C1 LEU 76 HB3 0.03 0.00 -0.09 -0.04 1.64 1.54 2bd0C1 LEU 76 HG -0.00 -0.01 -0.08 -0.04 1.64 1.51 2bd0C1 LEU 76 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2bd0C1 LEU 76 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 2bd0C1 THR 77 H 0.03 0.48 -0.21 -0.55 8.28 8.03 2bd0C1 THR 77 HA 0.03 0.04 0.37 -0.75 4.39 4.07 2bd0C1 THR 77 HB 0.02 0.06 0.14 -0.04 4.32 4.50 2bd0C1 THR 77 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 2bd0C1 THR 78 H 0.03 0.61 -0.08 -0.55 8.28 8.29 2bd0C1 THR 78 HA 0.01 0.03 0.42 -0.75 4.39 4.10 2bd0C1 THR 78 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 2bd0C1 THR 78 HG23 0.01 0.05 0.05 -0.04 1.22 1.30 2bd0C1 HIS 79 H 0.13 0.47 -0.33 -0.55 8.41 8.13 2bd0C1 HIS 79 HA -0.03 -0.00 0.36 -0.75 4.63 4.21 2bd0C1 HIS 79 HB2 -0.00 0.04 0.10 -0.04 3.26 3.35 2bd0C1 HIS 79 HB3 0.02 0.15 0.12 -0.04 3.20 3.45 2bd0C1 HIS 79 HD2 0.08 0.01 -0.17 -0.04 6.97 6.84 2bd0C1 HIS 79 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.63 2bd0C1 ILE 80 H 0.08 0.42 -0.22 -0.55 8.25 7.98 2bd0C1 ILE 80 HA 0.10 0.03 0.36 -0.75 4.18 3.92 2bd0C1 ILE 80 HB 0.03 0.14 0.12 -0.04 1.89 2.14 2bd0C1 ILE 80 HG12 0.07 -0.02 -0.03 -0.04 1.49 1.47 2bd0C1 ILE 80 HG13 0.12 0.09 0.05 -0.04 1.21 1.43 2bd0C1 ILE 80 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.63 2bd0C1 ILE 80 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2bd0C1 VAL 81 H -0.00 0.49 -0.09 -0.55 8.24 8.09 2bd0C1 VAL 81 HA -0.01 0.01 0.32 -0.75 4.13 3.70 2bd0C1 VAL 81 HB -0.01 -0.01 0.13 -0.04 2.12 2.18 2bd0C1 VAL 81 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 2bd0C1 VAL 81 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 2bd0C1 GLU 82 H -0.06 0.73 -0.05 -0.55 8.60 8.67 2bd0C1 GLU 82 HA -0.07 0.05 0.43 -0.75 4.29 3.95 2bd0C1 GLU 82 HB2 -0.07 0.09 0.11 -0.04 2.09 2.18 2bd0C1 GLU 82 HB3 -0.07 -0.06 -0.01 -0.04 1.99 1.81 2bd0C1 GLU 82 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 2bd0C1 GLU 82 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 2bd0C1 ARG 83 H -0.30 0.53 -0.12 -0.55 8.46 8.02 2bd0C1 ARG 83 HA -0.34 0.09 0.71 -0.75 4.34 4.04 2bd0C1 ARG 83 HB2 -0.63 -0.07 0.10 -0.04 1.90 1.26 2bd0C1 ARG 83 HB3 -1.09 0.03 0.07 -0.04 1.80 0.78 2bd0C1 ARG 83 HG2 -1.00 0.04 -0.05 -0.04 1.67 0.61 2bd0C1 ARG 83 HG3 -0.40 -0.04 0.05 -0.04 1.67 1.23 2bd0C1 ARG 83 HD2 -0.39 -0.05 -0.03 -0.04 3.22 2.71 2bd0C1 ARG 83 HD3 -0.57 -0.00 -0.08 -0.04 3.22 2.53 2bd0C1 TYR 84 H -0.22 0.48 0.05 -0.55 8.29 8.05 2bd0C1 TYR 84 HA -0.13 0.22 1.05 -0.75 4.56 4.94 2bd0C1 TYR 84 HB2 -0.25 0.11 0.15 -0.04 3.06 3.03 2bd0C1 TYR 84 HB3 -0.37 -0.00 0.10 -0.04 2.98 2.67 2bd0C1 TYR 84 HD2 -0.16 0.04 0.00 -0.04 7.15 6.99 2bd0C1 TYR 84 HE2 -0.11 -0.04 -0.11 -0.04 6.85 6.55 2bd0C1 GLY 85 H -0.04 0.28 0.19 -0.55 8.43 8.31 2bd0C1 GLY 85 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 2bd0C1 GLY 85 HA3 0.05 0.07 0.50 -0.51 4.01 4.12 2bd0C1 HIS 86 H -0.16 0.22 -0.45 -0.55 8.41 7.48 2bd0C1 HIS 86 HA 0.00 0.06 0.45 -0.75 4.63 4.38 2bd0C1 HIS 86 HB2 -0.00 -0.01 0.06 -0.04 3.26 3.27 2bd0C1 HIS 86 HB3 0.00 0.14 -0.19 -0.04 3.20 3.11 2bd0C1 HIS 86 HD2 -0.02 -0.10 -0.39 -0.04 6.97 6.42 2bd0C1 HIS 86 HE1 -0.00 0.04 0.00 -0.04 7.75 7.75 2bd0C1 ILE 87 H 0.12 0.32 0.10 -0.55 8.25 8.24 2bd0C1 ILE 87 HA -0.03 0.14 0.85 -0.75 4.18 4.38 2bd0C1 ILE 87 HB -0.00 -0.02 -0.13 -0.04 1.89 1.70 2bd0C1 ILE 87 HG12 0.02 -0.02 -0.35 -0.04 1.49 1.10 2bd0C1 ILE 87 HG13 -0.03 0.06 0.02 -0.04 1.21 1.22 2bd0C1 ILE 87 HG23 0.03 -0.00 0.00 -0.04 0.93 0.91 2bd0C1 ILE 87 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 2bd0C1 ASP 88 H 0.04 0.49 0.34 -0.55 8.40 8.73 2bd0C1 ASP 88 HA 0.15 0.23 0.95 -0.75 4.63 5.21 2bd0C1 ASP 88 HB2 0.16 -0.02 0.07 -0.04 2.71 2.89 2bd0C1 ASP 88 HB3 0.30 0.03 0.06 -0.04 2.70 3.06 2bd0C1 CYS 89 H -0.00 0.39 0.32 -0.55 8.50 8.67 2bd0C1 CYS 89 HA 0.15 0.38 0.91 -0.75 4.58 5.27 2bd0C1 CYS 89 HB2 -0.25 0.12 -0.22 -0.04 2.97 2.58 2bd0C1 CYS 89 HB3 -0.34 -0.11 0.02 -0.04 2.97 2.50 2bd0C1 LEU 90 H 0.09 0.72 0.42 -0.55 8.37 9.05 2bd0C1 LEU 90 HA -0.03 0.17 1.05 -0.75 4.35 4.78 2bd0C1 LEU 90 HB2 -0.01 0.02 0.01 -0.04 1.64 1.63 2bd0C1 LEU 90 HB3 -0.01 0.05 0.19 -0.04 1.64 1.83 2bd0C1 LEU 90 HG -0.12 -0.06 -0.30 -0.04 1.64 1.12 2bd0C1 LEU 90 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.80 2bd0C1 LEU 90 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 2bd0C1 VAL 91 H -0.04 0.73 0.33 -0.55 8.24 8.72 2bd0C1 VAL 91 HA 0.06 0.19 1.03 -0.75 4.13 4.66 2bd0C1 VAL 91 HB -0.03 -0.08 0.29 -0.04 2.12 2.26 2bd0C1 VAL 91 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 2bd0C1 VAL 91 HG23 -0.08 0.03 -0.18 -0.04 0.95 0.67 2bd0C1 ASN 92 H -0.14 0.88 0.21 -0.55 8.53 8.93 2bd0C1 ASN 92 HA -0.05 -0.06 0.65 -0.75 4.76 4.55 2bd0C1 ASN 92 HB2 -0.32 0.16 0.37 -0.04 2.88 3.04 2bd0C1 ASN 92 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 2bd0C1 ASN 92 HD21 -0.28 -0.01 -0.02 -0.04 7.03 6.68 2bd0C1 ASN 92 HD22 -1.21 0.05 -0.00 -0.04 7.74 6.54 2bd0C1 ASN 93 H -0.00 0.23 0.20 -0.55 8.53 8.41 2bd0C1 ASN 93 HA 0.05 0.19 0.83 -0.75 4.76 5.07 2bd0C1 ASN 93 HB2 0.01 -0.02 -0.09 -0.04 2.88 2.75 2bd0C1 ASN 93 HB3 0.01 0.29 0.14 -0.04 2.79 3.19 2bd0C1 ASN 93 HD21 0.02 -0.20 0.05 -0.04 7.03 6.86 2bd0C1 ASN 93 HD22 0.01 0.26 0.06 -0.04 7.74 8.04 2bd0C1 ALA 94 H 0.01 -0.04 -0.03 -0.55 8.40 7.79 2bd0C1 ALA 94 HA 0.02 -0.06 0.34 -0.75 4.34 3.89 2bd0C1 ALA 94 HB3 0.01 -0.04 0.02 -0.04 1.41 1.35 2bd0C1 GLY 95 H 0.03 0.17 0.29 -0.55 8.43 8.37 2bd0C1 GLY 95 HA2 0.01 0.02 0.47 -0.51 4.01 4.00 2bd0C1 GLY 95 HA3 0.06 0.21 0.35 -0.51 4.01 4.12 2bd0C1 VAL 96 H 0.03 0.26 0.24 -0.55 8.24 8.22 2bd0C1 VAL 96 HA 0.08 0.18 0.93 -0.75 4.13 4.57 2bd0C1 VAL 96 HB 0.19 -0.00 0.05 -0.04 2.12 2.32 2bd0C1 VAL 96 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.70 2bd0C1 VAL 96 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.69 2bd0C1 GLY 97 H 0.06 0.26 0.16 -0.55 8.43 8.35 2bd0C1 GLY 97 HA2 -0.12 0.13 0.87 -0.51 4.01 4.39 2bd0C1 GLY 97 HA3 -0.23 0.06 0.27 -0.51 4.01 3.60 2bd0C1 ARG 98 H -0.43 0.23 0.12 -0.55 8.46 7.83 2bd0C1 ARG 98 HA -0.12 0.18 0.88 -0.75 4.34 4.53 2bd0C1 ARG 98 HB2 -0.10 -0.01 0.15 -0.04 1.90 1.90 2bd0C1 ARG 98 HB3 -0.07 0.00 0.05 -0.04 1.80 1.74 2bd0C1 ARG 98 HG2 0.08 -0.06 -0.23 -0.04 1.67 1.42 2bd0C1 ARG 98 HG3 0.05 -0.00 0.05 -0.04 1.67 1.73 2bd0C1 ARG 98 HD2 -0.05 -0.01 0.06 -0.04 3.22 3.18 2bd0C1 ARG 98 HD3 -0.03 0.16 0.09 -0.04 3.22 3.40 2bd0C1 PHE 99 H 0.07 0.23 0.15 -0.55 8.34 8.24 2bd0C1 PHE 99 HA -0.02 0.25 1.12 -0.75 4.62 5.22 2bd0C1 PHE 99 HB2 -0.09 0.01 0.02 -0.04 3.15 3.06 2bd0C1 PHE 99 HB3 -0.02 0.00 0.07 -0.04 3.06 3.07 2bd0C1 PHE 99 HD2 -0.16 0.05 -0.16 -0.04 7.28 6.97 2bd0C1 PHE 99 HE2 -0.56 0.04 -0.09 -0.04 7.38 6.73 2bd0C1 PHE 99 HZ -1.41 0.05 -0.08 -0.04 7.32 5.84 2bd0C1 GLY 100 H 0.13 0.56 0.37 -0.55 8.43 8.94 2bd0C1 GLY 100 HA2 -0.21 0.01 0.37 -0.51 4.01 3.66 2bd0C1 GLY 100 HA3 -0.09 0.14 0.52 -0.51 4.01 4.08 2bd0C1 ALA 101 H -0.42 0.14 0.16 -0.55 8.40 7.73 2bd0C1 ALA 101 HA -0.23 0.10 0.48 -0.75 4.34 3.93 2bd0C1 ALA 101 HB3 -0.10 0.02 0.12 -0.04 1.41 1.41 2bd0C1 LEU 102 H 0.02 0.19 0.24 -0.55 8.37 8.26 2bd0C1 LEU 102 HA 0.01 0.05 0.41 -0.75 4.35 4.07 2bd0C1 LEU 102 HB2 0.03 0.05 0.21 -0.04 1.64 1.90 2bd0C1 LEU 102 HB3 0.02 -0.05 0.18 -0.04 1.64 1.75 2bd0C1 LEU 102 HG 0.01 0.04 -0.21 -0.04 1.64 1.44 2bd0C1 LEU 102 HD13 0.02 -0.00 0.06 -0.04 0.93 0.96 2bd0C1 LEU 102 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2bd0C1 SER 103 H -0.01 0.04 -0.17 -0.55 8.46 7.78 2bd0C1 SER 103 HA -0.00 0.15 0.42 -0.75 4.49 4.30 2bd0C1 SER 103 HB2 -0.00 0.06 0.08 -0.04 3.95 4.05 2bd0C1 SER 103 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 2bd0C1 ASP 104 H -0.04 0.37 -0.43 -0.55 8.40 7.75 2bd0C1 ASP 104 HA -0.02 0.20 0.76 -0.75 4.63 4.81 2bd0C1 ASP 104 HB2 -0.06 -0.01 0.04 -0.04 2.71 2.64 2bd0C1 ASP 104 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.72 2bd0C1 LEU 105 H -0.01 0.32 -0.18 -0.55 8.37 7.95 2bd0C1 LEU 105 HA -0.00 -0.03 0.47 -0.75 4.35 4.04 2bd0C1 LEU 105 HB2 0.02 0.13 0.07 -0.04 1.64 1.82 2bd0C1 LEU 105 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 2bd0C1 LEU 105 HG -0.02 0.15 -0.19 -0.04 1.64 1.55 2bd0C1 LEU 105 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 2bd0C1 LEU 105 HD23 -0.02 -0.02 -0.28 -0.04 0.89 0.54 2bd0C1 THR 106 H 0.02 0.01 0.19 -0.55 8.28 7.96 2bd0C1 THR 106 HA 0.01 0.36 0.88 -0.75 4.39 4.89 2bd0C1 THR 106 HB 0.01 -0.06 0.20 -0.04 4.32 4.43 2bd0C1 THR 106 HG23 -0.00 0.09 0.00 -0.04 1.22 1.27 2bd0C1 GLU 107 H 0.02 0.26 0.19 -0.55 8.60 8.52 2bd0C1 GLU 107 HA 0.04 0.14 0.46 -0.75 4.29 4.17 2bd0C1 GLU 107 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 2bd0C1 GLU 107 HB3 0.01 -0.01 0.16 -0.04 1.99 2.11 2bd0C1 GLU 107 HG2 0.04 -0.03 -0.21 -0.04 2.34 2.10 2bd0C1 GLU 107 HG3 0.00 0.00 0.07 -0.04 2.34 2.38 2bd0C1 GLU 108 H 0.04 0.11 -0.10 -0.55 8.60 8.11 2bd0C1 GLU 108 HA 0.08 0.11 0.44 -0.75 4.29 4.16 2bd0C1 GLU 108 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 2bd0C1 GLU 108 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 2bd0C1 GLU 108 HG2 0.05 -0.02 0.06 -0.04 2.34 2.39 2bd0C1 GLU 108 HG3 0.00 0.07 0.01 -0.04 2.34 2.38 2bd0C1 ASP 109 H 0.05 0.04 -0.31 -0.55 8.40 7.64 2bd0C1 ASP 109 HA 0.04 0.07 0.38 -0.75 4.63 4.37 2bd0C1 ASP 109 HB2 0.05 0.15 0.16 -0.04 2.71 3.03 2bd0C1 ASP 109 HB3 0.02 0.03 -0.04 -0.04 2.70 2.67 2bd0C1 PHE 110 H 0.20 0.42 -0.26 -0.55 8.34 8.15 2bd0C1 PHE 110 HA 0.00 0.02 0.44 -0.75 4.62 4.33 2bd0C1 PHE 110 HB2 -0.00 0.03 0.08 -0.04 3.15 3.22 2bd0C1 PHE 110 HB3 0.01 0.12 0.20 -0.04 3.06 3.35 2bd0C1 PHE 110 HD2 -0.00 0.00 -0.15 -0.04 7.28 7.08 2bd0C1 PHE 110 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 2bd0C1 PHE 110 HZ -0.02 0.04 -0.03 -0.04 7.32 7.28 2bd0C1 ASP 111 H 0.26 0.66 0.06 -0.55 8.40 8.82 2bd0C1 ASP 111 HA 0.16 0.03 0.39 -0.75 4.63 4.46 2bd0C1 ASP 111 HB2 0.13 0.00 0.15 -0.04 2.71 2.96 2bd0C1 ASP 111 HB3 0.11 -0.01 0.00 -0.04 2.70 2.75 2bd0C1 TYR 112 H 0.18 0.63 -0.15 -0.55 8.29 8.39 2bd0C1 TYR 112 HA -0.00 0.01 0.39 -0.75 4.56 4.20 2bd0C1 TYR 112 HB2 0.00 0.04 0.11 -0.04 3.06 3.17 2bd0C1 TYR 112 HB3 -0.02 0.06 0.08 -0.04 2.98 3.06 2bd0C1 TYR 112 HD2 -0.02 0.01 -0.11 -0.04 7.15 7.00 2bd0C1 TYR 112 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2bd0C1 THR 113 H 0.01 0.47 -0.26 -0.55 8.28 7.96 2bd0C1 THR 113 HA -0.10 -0.02 0.41 -0.75 4.39 3.93 2bd0C1 THR 113 HB -0.21 0.12 0.18 -0.04 4.32 4.37 2bd0C1 THR 113 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.96 2bd0C1 MET 114 H -0.27 0.67 0.02 -0.55 8.47 8.35 2bd0C1 MET 114 HA -0.18 0.01 0.48 -0.75 4.52 4.08 2bd0C1 MET 114 HB2 -0.20 0.06 0.10 -0.04 2.15 2.07 2bd0C1 MET 114 HB3 -0.15 -0.04 0.05 -0.04 2.03 1.85 2bd0C1 MET 114 HG2 -1.04 0.24 0.12 -0.04 2.63 1.90 2bd0C1 MET 114 HG3 -0.94 -0.01 -0.00 -0.04 2.56 1.58 2bd0C1 MET 114 HE3 -0.44 0.04 -0.01 -0.04 2.10 1.65 2bd0C1 ASN 115 H -0.09 0.68 -0.12 -0.55 8.53 8.45 2bd0C1 ASN 115 HA -0.00 0.01 0.44 -0.75 4.76 4.45 2bd0C1 ASN 115 HB2 -0.10 0.10 0.15 -0.04 2.88 2.99 2bd0C1 ASN 115 HB3 -0.04 -0.07 0.06 -0.04 2.79 2.70 2bd0C1 ASN 115 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.98 2bd0C1 ASN 115 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.61 2bd0C1 THR 116 H -0.16 0.32 -0.37 -0.55 8.28 7.53 2bd0C1 THR 116 HA -0.05 0.06 0.75 -0.75 4.39 4.40 2bd0C1 THR 116 HB -0.20 0.10 0.14 -0.04 4.32 4.32 2bd0C1 THR 116 HG23 -0.05 0.00 -0.29 -0.04 1.22 0.83 2bd0C1 ASN 117 H -0.10 0.49 0.19 -0.55 8.53 8.57 2bd0C1 ASN 117 HA -0.01 0.11 0.40 -0.75 4.76 4.50 2bd0C1 ASN 117 HB2 -0.10 0.05 0.14 -0.04 2.88 2.94 2bd0C1 ASN 117 HB3 -0.07 0.07 0.02 -0.04 2.79 2.76 2bd0C1 ASN 117 HD21 0.04 0.32 0.24 -0.04 7.03 7.60 2bd0C1 ASN 117 HD22 -0.13 -0.04 0.07 -0.04 7.74 7.60 2bd0C1 LEU 118 H -0.05 0.27 -0.09 -0.55 8.37 7.95 2bd0C1 LEU 118 HA 0.01 0.27 1.04 -0.75 4.35 4.92 2bd0C1 LEU 118 HB2 -0.05 0.01 0.17 -0.04 1.64 1.73 2bd0C1 LEU 118 HB3 -0.04 0.01 -0.01 -0.04 1.64 1.55 2bd0C1 LEU 118 HG -0.09 -0.09 -0.05 -0.04 1.64 1.37 2bd0C1 LEU 118 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.80 2bd0C1 LEU 118 HD23 -0.04 0.07 -0.08 -0.04 0.89 0.80 2bd0C1 LYS 119 H 0.02 0.57 0.11 -0.55 8.42 8.56 2bd0C1 LYS 119 HA 0.15 0.05 0.40 -0.75 4.32 4.16 2bd0C1 LYS 119 HB2 0.08 -0.03 0.10 -0.04 1.87 1.99 2bd0C1 LYS 119 HB3 0.09 0.19 0.27 -0.04 1.79 2.31 2bd0C1 LYS 119 HG2 0.30 0.00 -0.09 -0.04 1.46 1.63 2bd0C1 LYS 119 HG3 0.41 -0.01 0.04 -0.04 1.46 1.86 2bd0C1 LYS 119 HD2 0.11 -0.02 0.02 -0.04 1.69 1.76 2bd0C1 LYS 119 HD3 0.08 0.02 0.07 -0.04 1.68 1.80 2bd0C1 LYS 119 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 2bd0C1 LYS 119 HE3 0.14 0.01 0.01 -0.04 2.99 3.11 2bd0C1 GLY 120 H 0.07 0.47 0.03 -0.55 8.43 8.45 2bd0C1 GLY 120 HA2 0.15 0.07 0.46 -0.51 4.01 4.18 2bd0C1 GLY 120 HA3 0.06 -0.03 0.21 -0.51 4.01 3.74 2bd0C1 THR 121 H 0.07 0.34 -0.41 -0.55 8.28 7.72 2bd0C1 THR 121 HA 0.06 -0.05 0.33 -0.75 4.39 3.97 2bd0C1 THR 121 HB 0.09 0.14 -0.01 -0.04 4.32 4.50 2bd0C1 THR 121 HG23 0.19 -0.02 -0.03 -0.04 1.22 1.32 2bd0C1 PHE 122 H 0.15 0.57 -0.24 -0.55 8.34 8.27 2bd0C1 PHE 122 HA -0.08 0.03 0.40 -0.75 4.62 4.22 2bd0C1 PHE 122 HB2 -0.18 0.06 0.14 -0.04 3.15 3.13 2bd0C1 PHE 122 HB3 -0.37 0.06 0.22 -0.04 3.06 2.92 2bd0C1 PHE 122 HD2 -1.16 0.00 -0.03 -0.04 7.28 6.05 2bd0C1 PHE 122 HE2 -0.37 0.01 -0.04 -0.04 7.38 6.93 2bd0C1 PHE 122 HZ -0.16 0.02 -0.04 -0.04 7.32 7.10 2bd0C1 PHE 123 H 0.10 0.59 0.03 -0.55 8.34 8.50 2bd0C1 PHE 123 HA -0.25 0.03 0.46 -0.75 4.62 4.10 2bd0C1 PHE 123 HB2 0.05 0.10 0.12 -0.04 3.15 3.39 2bd0C1 PHE 123 HB3 0.01 -0.05 0.04 -0.04 3.06 3.02 2bd0C1 PHE 123 HD2 0.09 0.07 0.03 -0.04 7.28 7.43 2bd0C1 PHE 123 HE2 0.17 -0.01 -0.00 -0.04 7.38 7.49 2bd0C1 PHE 123 HZ 0.14 -0.00 -0.01 -0.04 7.32 7.40 2bd0C1 LEU 124 H 0.06 0.62 -0.18 -0.55 8.37 8.33 2bd0C1 LEU 124 HA 0.03 0.02 0.52 -0.75 4.35 4.17 2bd0C1 LEU 124 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 2bd0C1 LEU 124 HB3 0.01 0.11 0.10 -0.04 1.64 1.82 2bd0C1 LEU 124 HG -0.01 0.03 -0.16 -0.04 1.64 1.46 2bd0C1 LEU 124 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2bd0C1 LEU 124 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 2bd0C1 THR 125 H -0.06 0.53 -0.15 -0.55 8.28 8.04 2bd0C1 THR 125 HA -0.02 -0.01 0.39 -0.75 4.39 3.99 2bd0C1 THR 125 HB -0.13 0.15 0.21 -0.04 4.32 4.51 2bd0C1 THR 125 HG23 0.06 -0.02 -0.12 -0.04 1.22 1.10 2bd0C1 GLN 126 H -0.35 0.62 -0.07 -0.55 8.47 8.12 2bd0C1 GLN 126 HA -0.22 0.03 0.35 -0.75 4.36 3.77 2bd0C1 GLN 126 HB2 -0.87 0.04 0.08 -0.04 2.15 1.35 2bd0C1 GLN 126 HB3 -0.22 0.05 0.15 -0.04 2.02 1.96 2bd0C1 GLN 126 HG2 -0.05 0.01 -0.23 -0.04 2.40 2.09 2bd0C1 GLN 126 HG3 -0.17 -0.01 -0.00 -0.04 2.39 2.17 2bd0C1 GLN 126 HE21 0.25 -0.04 -0.03 -0.04 6.97 7.11 2bd0C1 GLN 126 HE22 0.06 0.02 -0.03 -0.04 7.69 7.69 2bd0C1 ALA 127 H -0.03 0.45 -0.23 -0.55 8.40 8.03 2bd0C1 ALA 127 HA 0.01 0.03 0.40 -0.75 4.34 4.03 2bd0C1 ALA 127 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2bd0C1 LEU 128 H 0.01 0.60 -0.02 -0.55 8.37 8.42 2bd0C1 LEU 128 HA 0.01 0.06 0.51 -0.75 4.35 4.18 2bd0C1 LEU 128 HB2 0.02 0.08 0.08 -0.04 1.64 1.77 2bd0C1 LEU 128 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 2bd0C1 LEU 128 HG 0.01 0.02 0.05 -0.04 1.64 1.68 2bd0C1 LEU 128 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 2bd0C1 LEU 128 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2bd0C1 PHE 129 H 0.12 0.67 -0.17 -0.55 8.34 8.41 2bd0C1 PHE 129 HA -0.02 0.03 0.41 -0.75 4.62 4.29 2bd0C1 PHE 129 HB2 -0.04 -0.01 0.07 -0.04 3.15 3.12 2bd0C1 PHE 129 HB3 -0.10 0.10 0.06 -0.04 3.06 3.07 2bd0C1 PHE 129 HD2 -0.07 0.01 -0.14 -0.04 7.28 7.04 2bd0C1 PHE 129 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.20 2bd0C1 PHE 129 HZ 0.07 0.10 -0.37 -0.04 7.32 7.08 2bd0C1 ALA 130 H 0.02 0.38 -0.35 -0.55 8.40 7.91 2bd0C1 ALA 130 HA -0.14 0.01 0.36 -0.75 4.34 3.82 2bd0C1 ALA 130 HB3 -0.02 0.06 0.10 -0.04 1.41 1.51 2bd0C1 LEU 131 H -0.06 0.24 -0.34 -0.55 8.37 7.66 2bd0C1 LEU 131 HA -0.05 0.04 0.46 -0.75 4.35 4.05 2bd0C1 LEU 131 HB2 -0.02 0.13 0.19 -0.04 1.64 1.90 2bd0C1 LEU 131 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 2bd0C1 LEU 131 HG 0.01 -0.06 -0.06 -0.04 1.64 1.50 2bd0C1 LEU 131 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 2bd0C1 LEU 131 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2bd0C1 MET 132 H -0.14 0.35 -0.03 -0.55 8.47 8.11 2bd0C1 MET 132 HA -0.07 0.15 0.54 -0.75 4.52 4.38 2bd0C1 MET 132 HB2 -0.27 -0.01 0.10 -0.04 2.15 1.93 2bd0C1 MET 132 HB3 -0.07 0.08 -0.03 -0.04 2.03 1.96 2bd0C1 MET 132 HG2 0.02 0.19 0.14 -0.04 2.63 2.95 2bd0C1 MET 132 HG3 -0.01 0.10 0.09 -0.04 2.56 2.70 2bd0C1 MET 132 HE3 0.09 0.04 -0.27 -0.04 2.10 1.92 2bd0C1 GLU 133 H -0.58 0.66 -0.18 -0.55 8.60 7.96 2bd0C1 GLU 133 HA -0.44 0.05 0.35 -0.75 4.29 3.50 2bd0C1 GLU 133 HB2 -0.96 0.06 0.06 -0.04 2.09 1.21 2bd0C1 GLU 133 HB3 -0.29 0.07 0.06 -0.04 1.99 1.79 2bd0C1 GLU 133 HG2 -0.16 0.01 -0.06 -0.04 2.34 2.09 2bd0C1 GLU 133 HG3 -0.19 0.01 -0.01 -0.04 2.34 2.12 2bd0C1 ARG 134 H -0.15 0.35 -0.29 -0.55 8.46 7.82 2bd0C1 ARG 134 HA 0.02 0.00 0.50 -0.75 4.34 4.12 2bd0C1 ARG 134 HB2 -0.02 0.16 0.20 -0.04 1.90 2.19 2bd0C1 ARG 134 HB3 0.01 -0.08 0.07 -0.04 1.80 1.75 2bd0C1 ARG 134 HG2 -0.02 -0.09 0.04 -0.04 1.67 1.56 2bd0C1 ARG 134 HG3 -0.06 0.38 0.16 -0.04 1.67 2.10 2bd0C1 ARG 134 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.15 2bd0C1 ARG 134 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 2bd0C1 GLN 135 H -0.04 0.41 -0.03 -0.55 8.47 8.26 2bd0C1 GLN 135 HA 0.04 -0.01 0.48 -0.75 4.36 4.12 2bd0C1 GLN 135 HB2 -0.00 0.12 0.11 -0.04 2.15 2.34 2bd0C1 GLN 135 HB3 -0.01 -0.08 0.11 -0.04 2.02 2.00 2bd0C1 GLN 135 HG2 0.01 -0.09 0.08 -0.04 2.40 2.36 2bd0C1 GLN 135 HG3 -0.02 0.58 0.23 -0.04 2.39 3.14 2bd0C1 GLN 135 HE21 0.06 0.30 0.12 -0.04 6.97 7.41 2bd0C1 GLN 135 HE22 0.01 0.28 0.14 -0.04 7.69 8.08 2bd0C1 HIS 136 H -0.05 0.32 -0.35 -0.55 8.41 7.78 2bd0C1 HIS 136 HA -0.03 0.16 0.35 -0.75 4.63 4.36 2bd0C1 HIS 136 HB2 -0.02 0.15 -0.06 -0.04 3.26 3.29 2bd0C1 HIS 136 HB3 -0.01 -0.12 0.22 -0.04 3.20 3.25 2bd0C1 HIS 136 HD2 -0.00 -0.08 0.03 -0.04 6.97 6.87 2bd0C1 HIS 136 HE1 -0.01 -0.11 0.06 -0.04 7.75 7.64 2bd0C1 SER 137 H -0.02 0.36 -0.01 -0.55 8.46 8.25 2bd0C1 SER 137 HA 0.02 0.26 0.50 -0.75 4.49 4.52 2bd0C1 SER 137 HB2 0.02 -0.09 0.13 -0.04 3.95 3.98 2bd0C1 SER 137 HB3 0.02 0.17 -0.17 -0.04 3.93 3.91 2bd0C1 GLY 138 H 0.06 0.25 0.27 -0.55 8.43 8.46 2bd0C1 GLY 138 HA2 0.15 0.13 0.48 -0.51 4.01 4.26 2bd0C1 GLY 138 HA3 0.08 0.08 0.75 -0.51 4.01 4.41 2bd0C1 HIS 139 H 0.25 0.36 0.20 -0.55 8.41 8.68 2bd0C1 HIS 139 HA 0.06 0.26 1.01 -0.75 4.63 5.21 2bd0C1 HIS 139 HB2 0.27 0.07 -0.06 -0.04 3.26 3.50 2bd0C1 HIS 139 HB3 0.41 -0.10 0.17 -0.04 3.20 3.64 2bd0C1 HIS 139 HD2 -0.37 0.06 -0.26 -0.04 6.97 6.35 2bd0C1 HIS 139 HE1 0.01 0.13 -0.24 -0.04 7.75 7.61 2bd0C1 ILE 140 H 0.18 0.81 0.36 -0.55 8.25 9.05 2bd0C1 ILE 140 HA 0.06 0.18 1.21 -0.75 4.18 4.89 2bd0C1 ILE 140 HB 0.11 -0.01 0.14 -0.04 1.89 2.08 2bd0C1 ILE 140 HG12 0.16 0.02 -0.27 -0.04 1.49 1.35 2bd0C1 ILE 140 HG13 0.14 -0.02 -0.08 -0.04 1.21 1.21 2bd0C1 ILE 140 HG23 -0.53 -0.02 -0.11 -0.04 0.93 0.24 2bd0C1 ILE 140 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 2bd0C1 PHE 141 H 0.14 0.70 0.44 -0.55 8.34 9.07 2bd0C1 PHE 141 HA 0.11 0.27 1.01 -0.75 4.62 5.25 2bd0C1 PHE 141 HB2 -0.05 -0.10 0.17 -0.04 3.15 3.13 2bd0C1 PHE 141 HB3 0.01 -0.04 -0.09 -0.04 3.06 2.90 2bd0C1 PHE 141 HD2 -0.04 -0.02 -0.15 -0.04 7.28 7.03 2bd0C1 PHE 141 HE2 -0.18 0.02 -0.10 -0.04 7.38 7.08 2bd0C1 PHE 141 HZ -0.12 0.05 -0.16 -0.04 7.32 7.04 2bd0C1 PHE 142 H 0.34 0.74 0.40 -0.55 8.34 9.26 2bd0C1 PHE 142 HA 0.09 0.17 0.99 -0.75 4.62 5.11 2bd0C1 PHE 142 HB2 0.04 -0.02 0.19 -0.04 3.15 3.33 2bd0C1 PHE 142 HB3 0.03 0.00 -0.02 -0.04 3.06 3.04 2bd0C1 PHE 142 HD2 0.02 0.07 -0.07 -0.04 7.28 7.26 2bd0C1 PHE 142 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.27 2bd0C1 PHE 142 HZ -0.05 0.01 -0.09 -0.04 7.32 7.15 2bd0C1 ILE 143 H 0.14 0.64 0.14 -0.55 8.25 8.61 2bd0C1 ILE 143 HA 0.13 0.11 0.86 -0.75 4.18 4.53 2bd0C1 ILE 143 HB 0.08 0.07 0.31 -0.04 1.89 2.31 2bd0C1 ILE 143 HG12 0.08 0.03 -0.26 -0.04 1.49 1.29 2bd0C1 ILE 143 HG13 0.05 -0.10 -0.08 -0.04 1.21 1.03 2bd0C1 ILE 143 HG23 0.09 -0.01 -0.05 -0.04 0.93 0.92 2bd0C1 ILE 143 HD13 0.08 0.00 -0.20 -0.04 0.88 0.72 2bd0C1 THR 144 H 0.11 0.47 0.08 -0.55 8.28 8.39 2bd0C1 THR 144 HA 0.05 0.14 0.78 -0.75 4.39 4.61 2bd0C1 THR 144 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 2bd0C1 THR 144 HG23 0.03 0.01 -0.14 -0.04 1.22 1.09 2bd0C1 SER 145 H 0.04 0.28 0.20 -0.55 8.46 8.42 2bd0C1 SER 145 HA 0.11 0.20 0.45 -0.75 4.49 4.50 2bd0C1 SER 145 HB2 0.17 0.36 0.16 -0.04 3.95 4.61 2bd0C1 SER 145 HB3 0.08 -0.08 -0.26 -0.04 3.93 3.62 2bd0C1 VAL 146 H 0.15 0.61 0.10 -0.55 8.24 8.55 2bd0C1 VAL 146 HA 0.08 0.15 0.48 -0.75 4.13 4.09 2bd0C1 VAL 146 HB 0.19 0.00 0.02 -0.04 2.12 2.29 2bd0C1 VAL 146 HG13 0.11 0.03 -0.25 -0.04 0.97 0.81 2bd0C1 VAL 146 HG23 0.27 0.04 -0.01 -0.04 0.95 1.21 2bd0C1 ALA 147 H 0.24 0.08 -0.29 -0.55 8.40 7.89 2bd0C1 ALA 147 HA 0.49 0.35 0.47 -0.75 4.34 4.90 2bd0C1 ALA 147 HB3 0.40 -0.01 0.01 -0.04 1.41 1.77 2bd0C1 ALA 148 H 0.02 0.38 -0.88 -0.55 8.40 7.37 2bd0C1 ALA 148 HA -0.12 0.03 0.33 -0.75 4.34 3.83 2bd0C1 ALA 148 HB3 -0.12 0.02 -0.00 -0.04 1.41 1.26 2bd0C1 THR 149 H -0.15 0.28 -0.15 -0.55 8.28 7.71 2bd0C1 THR 149 HA -0.80 0.21 0.82 -0.75 4.39 3.86 2bd0C1 THR 149 HB -0.13 -0.02 0.11 -0.04 4.32 4.24 2bd0C1 THR 149 HG23 -0.20 -0.01 -0.19 -0.04 1.22 0.77 2bd0C1 LYS 150 H 0.08 0.19 0.12 -0.55 8.42 8.26 2bd0C1 LYS 150 HA 0.07 0.14 0.80 -0.75 4.32 4.57 2bd0C1 LYS 150 HB2 -0.01 0.04 -0.08 -0.04 1.87 1.78 2bd0C1 LYS 150 HB3 0.05 0.03 -0.01 -0.04 1.79 1.81 2bd0C1 LYS 150 HG2 -0.71 0.10 -0.26 -0.04 1.46 0.56 2bd0C1 LYS 150 HG3 -0.20 -0.02 0.07 -0.04 1.46 1.26 2bd0C1 LYS 150 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 2bd0C1 LYS 150 HD3 -0.01 -0.08 -0.09 -0.04 1.68 1.47 2bd0C1 LYS 150 HE2 -0.64 0.01 -0.04 -0.04 2.99 2.28 2bd0C1 LYS 150 HE3 -0.20 0.02 0.01 -0.04 2.99 2.78 2bd0C1 ALA 151 H -0.06 0.15 0.10 -0.55 8.40 8.05 2bd0C1 ALA 151 HA 0.14 0.19 0.84 -0.75 4.34 4.76 2bd0C1 ALA 151 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 2bd0C1 PHE 152 H 0.26 0.25 0.14 -0.55 8.34 8.43 2bd0C1 PHE 152 HA 0.08 0.21 0.74 -0.75 4.62 4.90 2bd0C1 PHE 152 HB2 0.16 -0.07 0.01 -0.04 3.15 3.20 2bd0C1 PHE 152 HB3 0.08 -0.03 0.02 -0.04 3.06 3.09 2bd0C1 PHE 152 HD2 0.14 -0.01 -0.09 -0.04 7.28 7.28 2bd0C1 PHE 152 HE2 0.12 0.02 -0.17 -0.04 7.38 7.31 2bd0C1 PHE 152 HZ 0.10 -0.01 -0.12 -0.04 7.32 7.25 2bd0C1 ARG 153 H 0.17 0.24 0.11 -0.55 8.46 8.42 2bd0C1 ARG 153 HA 0.13 0.10 0.34 -0.75 4.34 4.17 2bd0C1 ARG 153 HB2 0.08 0.08 0.15 -0.04 1.90 2.16 2bd0C1 ARG 153 HB3 0.03 -0.03 0.11 -0.04 1.80 1.88 2bd0C1 ARG 153 HG2 0.33 -0.06 -0.18 -0.04 1.67 1.72 2bd0C1 ARG 153 HG3 0.13 0.02 0.07 -0.04 1.67 1.85 2bd0C1 ARG 153 HD2 0.05 0.06 0.03 -0.04 3.22 3.31 2bd0C1 ARG 153 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 2bd0C1 HIS 154 H 0.22 0.13 -0.14 -0.55 8.41 8.07 2bd0C1 HIS 154 HA 0.11 0.34 0.80 -0.75 4.63 5.12 2bd0C1 HIS 154 HB2 0.09 0.05 0.03 -0.04 3.26 3.40 2bd0C1 HIS 154 HB3 0.14 -0.17 0.17 -0.04 3.20 3.30 2bd0C1 HIS 154 HD2 0.04 0.06 -0.06 -0.04 6.97 6.97 2bd0C1 HIS 154 HE1 0.04 0.05 -0.02 -0.04 7.75 7.77 2bd0C1 SER 155 H 0.28 0.57 -0.43 -0.55 8.46 8.34 2bd0C1 SER 155 HA 0.27 0.20 1.01 -0.75 4.49 5.21 2bd0C1 SER 155 HB2 0.43 0.05 0.14 -0.04 3.95 4.54 2bd0C1 SER 155 HB3 0.49 -0.06 0.20 -0.04 3.93 4.51 2bd0C1 SER 156 H 0.12 0.26 -0.15 -0.55 8.46 8.15 2bd0C1 SER 156 HA 0.05 0.11 0.40 -0.75 4.49 4.30 2bd0C1 SER 156 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 2bd0C1 SER 156 HB3 0.06 0.06 0.14 -0.04 3.93 4.15 2bd0C1 ILE 157 H 0.04 0.14 -0.07 -0.55 8.25 7.81 2bd0C1 ILE 157 HA 0.02 0.14 0.52 -0.75 4.18 4.10 2bd0C1 ILE 157 HB -0.03 0.07 0.08 -0.04 1.89 1.97 2bd0C1 ILE 157 HG12 0.18 0.05 -0.02 -0.04 1.49 1.66 2bd0C1 ILE 157 HG13 0.07 -0.03 -0.01 -0.04 1.21 1.19 2bd0C1 ILE 157 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.65 2bd0C1 ILE 157 HD13 0.13 -0.00 -0.12 -0.04 0.88 0.85 2bd0C1 TYR 158 H 0.05 0.07 -0.15 -0.55 8.29 7.71 2bd0C1 TYR 158 HA -0.15 0.07 0.45 -0.75 4.56 4.18 2bd0C1 TYR 158 HB2 -0.55 0.01 0.14 -0.04 3.06 2.62 2bd0C1 TYR 158 HB3 0.01 -0.00 0.15 -0.04 2.98 3.09 2bd0C1 TYR 158 HD2 0.00 -0.01 0.05 -0.04 7.15 7.15 2bd0C1 TYR 158 HE2 0.07 0.03 -0.07 -0.04 6.85 6.85 2bd0C1 CYS 159 H 0.16 0.78 -0.06 -0.55 8.50 8.83 2bd0C1 CYS 159 HA 0.14 0.12 0.47 -0.75 4.58 4.56 2bd0C1 CYS 159 HB2 0.04 0.09 0.16 -0.04 2.97 3.22 2bd0C1 CYS 159 HB3 -0.04 0.01 -0.00 -0.04 2.97 2.89 2bd0C1 MET 160 H -0.03 0.39 -0.20 -0.55 8.47 8.09 2bd0C1 MET 160 HA -0.09 0.05 0.44 -0.75 4.52 4.16 2bd0C1 MET 160 HB2 -0.05 0.08 0.19 -0.04 2.15 2.32 2bd0C1 MET 160 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.96 2bd0C1 MET 160 HG2 -0.06 -0.03 0.06 -0.04 2.63 2.57 2bd0C1 MET 160 HG3 -0.02 0.35 0.16 -0.04 2.56 3.01 2bd0C1 MET 160 HE3 0.19 -0.02 -0.06 -0.04 2.10 2.16 2bd0C1 SER 161 H -0.10 0.43 -0.28 -0.55 8.46 7.97 2bd0C1 SER 161 HA -0.09 0.03 0.41 -0.75 4.49 4.08 2bd0C1 SER 161 HB2 -0.14 -0.10 0.01 -0.04 3.95 3.69 2bd0C1 SER 161 HB3 -0.17 0.02 0.09 -0.04 3.93 3.83 2bd0C1 LYS 162 H -0.13 0.50 -0.03 -0.55 8.42 8.20 2bd0C1 LYS 162 HA -0.10 0.09 0.59 -0.75 4.32 4.15 2bd0C1 LYS 162 HB2 -0.09 0.14 -0.10 -0.04 1.87 1.78 2bd0C1 LYS 162 HB3 -0.08 -0.11 -0.24 -0.04 1.79 1.33 2bd0C1 LYS 162 HG2 -0.72 0.04 -0.04 -0.04 1.46 0.70 2bd0C1 LYS 162 HG3 -0.64 -0.10 -0.17 -0.04 1.46 0.51 2bd0C1 LYS 162 HD2 -0.07 -0.13 -0.24 -0.04 1.69 1.20 2bd0C1 LYS 162 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 2bd0C1 LYS 162 HE2 -0.17 -0.08 -0.01 -0.04 2.99 2.69 2bd0C1 LYS 162 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.81 2bd0C1 PHE 163 H 0.32 0.77 0.05 -0.55 8.34 8.93 2bd0C1 PHE 163 HA -0.03 0.20 0.58 -0.75 4.62 4.61 2bd0C1 PHE 163 HB2 -0.03 0.12 0.19 -0.04 3.15 3.39 2bd0C1 PHE 163 HB3 -0.03 -0.07 -0.02 -0.04 3.06 2.91 2bd0C1 PHE 163 HD2 -0.01 0.04 0.07 -0.04 7.28 7.35 2bd0C1 PHE 163 HE2 0.02 0.03 -0.27 -0.04 7.38 7.12 2bd0C1 PHE 163 HZ -0.00 -0.05 -0.53 -0.04 7.32 6.69 2bd0C1 GLY 164 H 0.08 0.44 -0.35 -0.55 8.43 8.06 2bd0C1 GLY 164 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2bd0C1 GLY 164 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 2bd0C1 GLN 165 H -0.03 0.41 -0.20 -0.55 8.47 8.11 2bd0C1 GLN 165 HA -0.05 0.02 0.47 -0.75 4.36 4.04 2bd0C1 GLN 165 HB2 -0.04 0.08 0.19 -0.04 2.15 2.35 2bd0C1 GLN 165 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 2bd0C1 GLN 165 HG2 0.02 0.07 0.14 -0.04 2.40 2.59 2bd0C1 GLN 165 HG3 -0.04 0.23 0.13 -0.04 2.39 2.68 2bd0C1 GLN 165 HE21 0.05 0.02 0.09 -0.04 6.97 7.09 2bd0C1 GLN 165 HE22 0.04 0.43 0.25 -0.04 7.69 8.36 2bd0C1 ARG 166 H -0.07 0.51 -0.22 -0.55 8.46 8.12 2bd0C1 ARG 166 HA -0.15 -0.03 0.43 -0.75 4.34 3.83 2bd0C1 ARG 166 HB2 -0.14 -0.00 0.17 -0.04 1.90 1.89 2bd0C1 ARG 166 HB3 -0.11 0.21 0.16 -0.04 1.80 2.01 2bd0C1 ARG 166 HG2 -0.11 -0.05 -0.06 -0.04 1.67 1.42 2bd0C1 ARG 166 HG3 -0.11 -0.05 0.05 -0.04 1.67 1.52 2bd0C1 ARG 166 HD2 -0.19 -0.03 -0.07 -0.04 3.22 2.90 2bd0C1 ARG 166 HD3 -0.19 0.07 0.00 -0.04 3.22 3.06 2bd0C1 GLY 167 H -0.05 0.43 -0.29 -0.55 8.43 7.97 2bd0C1 GLY 167 HA2 -0.05 -0.00 0.42 -0.51 4.01 3.86 2bd0C1 GLY 167 HA3 -0.04 0.05 0.31 -0.51 4.01 3.82 2bd0C1 LEU 168 H -0.10 0.39 -0.18 -0.55 8.37 7.93 2bd0C1 LEU 168 HA -0.05 0.00 0.46 -0.75 4.35 4.01 2bd0C1 LEU 168 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 2bd0C1 LEU 168 HB3 -0.15 0.18 0.21 -0.04 1.64 1.84 2bd0C1 LEU 168 HG -0.15 0.01 -0.24 -0.04 1.64 1.21 2bd0C1 LEU 168 HD13 0.12 -0.02 0.03 -0.04 0.93 1.02 2bd0C1 LEU 168 HD23 0.18 0.00 -0.05 -0.04 0.89 0.97 2bd0C1 VAL 169 H -0.35 0.61 -0.02 -0.55 8.24 7.93 2bd0C1 VAL 169 HA -0.68 0.00 0.34 -0.75 4.13 3.03 2bd0C1 VAL 169 HB -0.25 0.11 0.19 -0.04 2.12 2.13 2bd0C1 VAL 169 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.58 2bd0C1 VAL 169 HG23 -0.78 0.06 -0.00 -0.04 0.95 0.18 2bd0C1 GLU 170 H -0.14 0.68 -0.15 -0.55 8.60 8.44 2bd0C1 GLU 170 HA -0.08 0.02 0.39 -0.75 4.29 3.87 2bd0C1 GLU 170 HB2 -0.07 0.11 0.12 -0.04 2.09 2.21 2bd0C1 GLU 170 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.87 2bd0C1 GLU 170 HG2 -0.09 0.16 0.07 -0.04 2.34 2.44 2bd0C1 GLU 170 HG3 -0.06 -0.05 -0.00 -0.04 2.34 2.19 2bd0C1 THR 171 H -0.07 0.42 -0.26 -0.55 8.28 7.83 2bd0C1 THR 171 HA -0.00 0.02 0.51 -0.75 4.39 4.17 2bd0C1 THR 171 HB 0.00 0.08 0.14 -0.04 4.32 4.51 2bd0C1 THR 171 HG23 0.14 -0.03 -0.02 -0.04 1.22 1.27 2bd0C1 MET 172 H -0.09 0.66 -0.06 -0.55 8.47 8.42 2bd0C1 MET 172 HA -0.12 -0.03 0.36 -0.75 4.52 3.98 2bd0C1 MET 172 HB2 -0.11 0.17 0.11 -0.04 2.15 2.28 2bd0C1 MET 172 HB3 -0.12 -0.05 -0.02 -0.04 2.03 1.80 2bd0C1 MET 172 HG2 -0.12 0.25 -0.01 -0.04 2.63 2.70 2bd0C1 MET 172 HG3 0.08 -0.05 -0.07 -0.04 2.56 2.47 2bd0C1 MET 172 HE3 -0.87 0.00 -0.05 -0.04 2.10 1.14 2bd0C1 ARG 173 H -0.05 0.41 -0.36 -0.55 8.46 7.91 2bd0C1 ARG 173 HA -0.01 0.03 0.39 -0.75 4.34 3.99 2bd0C1 ARG 173 HB2 -0.03 0.15 0.09 -0.04 1.90 2.07 2bd0C1 ARG 173 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.72 2bd0C1 ARG 173 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.60 2bd0C1 ARG 173 HG3 -0.06 0.25 0.02 -0.04 1.67 1.84 2bd0C1 ARG 173 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.13 2bd0C1 ARG 173 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 2bd0C1 LEU 174 H -0.02 0.37 -0.29 -0.55 8.37 7.88 2bd0C1 LEU 174 HA -0.05 0.01 0.40 -0.75 4.35 3.95 2bd0C1 LEU 174 HB2 -0.12 0.15 0.15 -0.04 1.64 1.78 2bd0C1 LEU 174 HB3 -0.16 -0.06 0.04 -0.04 1.64 1.42 2bd0C1 LEU 174 HG -0.04 0.22 0.19 -0.04 1.64 1.97 2bd0C1 LEU 174 HD13 -0.06 -0.03 0.05 -0.04 0.93 0.85 2bd0C1 LEU 174 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 2bd0C1 TYR 175 H 0.11 0.28 -0.17 -0.55 8.29 7.96 2bd0C1 TYR 175 HA 0.03 0.06 0.51 -0.75 4.56 4.41 2bd0C1 TYR 175 HB2 -0.33 0.07 0.12 -0.04 3.06 2.88 2bd0C1 TYR 175 HB3 0.06 0.01 -0.07 -0.04 2.98 2.94 2bd0C1 TYR 175 HD2 0.01 0.11 -0.03 -0.04 7.15 7.20 2bd0C1 TYR 175 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 2bd0C1 ALA 176 H 0.06 0.67 -0.04 -0.55 8.40 8.54 2bd0C1 ALA 176 HA 0.32 0.00 0.31 -0.75 4.34 4.22 2bd0C1 ALA 176 HB3 0.07 0.07 -0.03 -0.04 1.41 1.48 2bd0C1 ARG 177 H 0.03 0.51 -0.18 -0.55 8.46 8.27 2bd0C1 ARG 177 HA 0.02 0.07 0.43 -0.75 4.34 4.10 2bd0C1 ARG 177 HB2 -0.00 0.12 0.10 -0.04 1.90 2.08 2bd0C1 ARG 177 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 2bd0C1 ARG 177 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.65 2bd0C1 ARG 177 HG3 -0.00 0.02 0.07 -0.04 1.67 1.72 2bd0C1 ARG 177 HD2 -0.02 0.09 -0.04 -0.04 3.22 3.22 2bd0C1 ARG 177 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.11 2bd0C1 LYS 178 H 0.05 0.34 -0.50 -0.55 8.42 7.76 2bd0C1 LYS 178 HA 0.02 0.10 0.70 -0.75 4.32 4.39 2bd0C1 LYS 178 HB2 0.05 0.18 0.10 -0.04 1.87 2.15 2bd0C1 LYS 178 HB3 0.03 -0.06 0.14 -0.04 1.79 1.85 2bd0C1 LYS 178 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.37 2bd0C1 LYS 178 HG3 -0.01 0.09 0.01 -0.04 1.46 1.51 2bd0C1 LYS 178 HD2 -0.05 0.03 0.04 -0.04 1.69 1.67 2bd0C1 LYS 178 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.62 2bd0C1 LYS 178 HE2 -0.07 0.05 0.02 -0.04 2.99 2.95 2bd0C1 LYS 178 HE3 -0.07 -0.07 0.00 -0.04 2.99 2.82 2bd0C1 CYS 179 H 0.04 0.36 -0.26 -0.55 8.50 8.10 2bd0C1 CYS 179 HA -0.08 0.19 0.83 -0.75 4.58 4.77 2bd0C1 CYS 179 HB2 -0.44 0.08 0.23 -0.04 2.97 2.79 2bd0C1 CYS 179 HB3 -0.20 -0.00 -0.09 -0.04 2.97 2.63 2bd0C1 ASN 180 H 0.02 0.15 -0.10 -0.55 8.53 8.06 2bd0C1 ASN 180 HA 0.02 -0.01 0.25 -0.75 4.76 4.27 2bd0C1 ASN 180 HB2 0.06 -0.11 -0.17 -0.04 2.88 2.62 2bd0C1 ASN 180 HB3 0.05 0.37 -0.15 -0.04 2.79 3.02 2bd0C1 ASN 180 HD21 0.02 -0.15 0.10 -0.04 7.03 6.96 2bd0C1 ASN 180 HD22 0.04 0.45 0.24 -0.04 7.74 8.43 2bd0C1 VAL 181 H 0.05 0.35 -0.17 -0.55 8.24 7.91 2bd0C1 VAL 181 HA 0.03 0.29 0.89 -0.75 4.13 4.58 2bd0C1 VAL 181 HB 0.23 -0.11 -0.05 -0.04 2.12 2.15 2bd0C1 VAL 181 HG13 0.21 -0.03 -0.38 -0.04 0.97 0.72 2bd0C1 VAL 181 HG23 -0.02 0.04 -0.43 -0.04 0.95 0.50 2bd0C1 ARG 182 H -0.08 0.73 0.38 -0.55 8.46 8.94 2bd0C1 ARG 182 HA -0.14 0.10 0.77 -0.75 4.34 4.32 2bd0C1 ARG 182 HB2 -0.99 -0.04 0.15 -0.04 1.90 0.98 2bd0C1 ARG 182 HB3 -0.62 -0.07 -0.04 -0.04 1.80 1.02 2bd0C1 ARG 182 HG2 -0.15 -0.02 -0.23 -0.04 1.67 1.22 2bd0C1 ARG 182 HG3 -0.16 0.08 -0.08 -0.04 1.67 1.47 2bd0C1 ARG 182 HD2 -0.19 -0.03 -0.12 -0.04 3.22 2.84 2bd0C1 ARG 182 HD3 -0.11 0.15 -0.14 -0.04 3.22 3.08 2bd0C1 ILE 183 H -0.09 0.22 0.11 -0.55 8.25 7.94 2bd0C1 ILE 183 HA 0.08 0.24 0.97 -0.75 4.18 4.72 2bd0C1 ILE 183 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 2bd0C1 ILE 183 HG12 0.04 0.04 -0.38 -0.04 1.49 1.15 2bd0C1 ILE 183 HG13 0.02 -0.04 -0.33 -0.04 1.21 0.82 2bd0C1 ILE 183 HG23 0.14 0.01 -0.16 -0.04 0.93 0.87 2bd0C1 ILE 183 HD13 0.16 0.02 -0.15 -0.04 0.88 0.87 2bd0C1 THR 184 H 0.02 0.63 0.36 -0.55 8.28 8.74 2bd0C1 THR 184 HA 0.02 0.35 1.07 -0.75 4.39 5.08 2bd0C1 THR 184 HB -0.59 -0.12 0.07 -0.04 4.32 3.64 2bd0C1 THR 184 HG23 0.18 -0.03 -0.31 -0.04 1.22 1.02 2bd0C1 ASP 185 H 0.07 0.78 0.25 -0.55 8.40 8.95 2bd0C1 ASP 185 HA 0.18 0.15 0.98 -0.75 4.63 5.19 2bd0C1 ASP 185 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 2bd0C1 ASP 185 HB3 0.03 -0.01 0.26 -0.04 2.70 2.94 2bd0C1 VAL 186 H 0.18 0.65 0.30 -0.55 8.24 8.83 2bd0C1 VAL 186 HA 0.11 0.16 0.78 -0.75 4.13 4.42 2bd0C1 VAL 186 HB 0.14 -0.05 0.14 -0.04 2.12 2.30 2bd0C1 VAL 186 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 2bd0C1 VAL 186 HG23 0.23 0.02 -0.15 -0.04 0.95 1.01 2bd0C1 GLN 187 H 0.07 0.79 0.28 -0.55 8.47 9.06 2bd0C1 GLN 187 HA 0.07 0.09 0.76 -0.75 4.36 4.53 2bd0C1 GLN 187 HB2 0.04 0.00 0.12 -0.04 2.15 2.27 2bd0C1 GLN 187 HB3 0.05 -0.04 -0.28 -0.04 2.02 1.71 2bd0C1 GLN 187 HG2 0.01 -0.02 -0.13 -0.04 2.40 2.22 2bd0C1 GLN 187 HG3 0.04 -0.03 -0.66 -0.04 2.39 1.70 2bd0C1 GLN 187 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 2bd0C1 GLN 187 HE22 0.03 0.25 -0.08 -0.04 7.69 7.84 2bd0C1 PRO 188 HA 0.07 0.22 0.82 -0.51 4.44 5.05 2bd0C1 PRO 188 HB2 0.11 0.11 -0.07 -0.04 2.28 2.39 2bd0C1 PRO 188 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.01 2bd0C1 PRO 188 HG2 0.09 0.03 -0.08 -0.04 2.03 2.02 2bd0C1 PRO 188 HG3 0.07 0.03 -0.18 -0.04 2.03 1.91 2bd0C1 PRO 188 HD2 0.11 0.12 0.02 -0.04 3.68 3.89 2bd0C1 PRO 188 HD3 0.09 0.33 -0.40 -0.04 3.65 3.62 2bd0C1 GLY 189 H 0.08 0.36 0.18 -0.55 8.43 8.50 2bd0C1 GLY 189 HA2 0.12 0.03 0.75 -0.51 4.01 4.40 2bd0C1 GLY 189 HA3 0.09 0.03 0.44 -0.51 4.01 4.06 2bd0C1 ALA 190 H 0.07 0.10 0.14 -0.55 8.40 8.17 2bd0C1 ALA 190 HA 0.31 0.01 0.34 -0.75 4.34 4.24 2bd0C1 ALA 190 HB3 -0.21 0.03 0.11 -0.04 1.41 1.30 2bd0C1 VAL 191 H 0.30 0.18 0.15 -0.55 8.24 8.33 2bd0C1 VAL 191 HA 0.01 0.21 0.78 -0.75 4.13 4.38 2bd0C1 VAL 191 HB 0.16 -0.07 -0.02 -0.04 2.12 2.15 2bd0C1 VAL 191 HG13 0.05 -0.01 -0.47 -0.04 0.97 0.50 2bd0C1 VAL 191 HG23 0.08 0.09 -0.26 -0.04 0.95 0.82 2bd0C1 TYR 192 H 0.05 0.72 0.16 -0.55 8.29 8.67 2bd0C1 TYR 192 HA -0.23 0.02 0.48 -0.75 4.56 4.07 2bd0C1 TYR 192 HB2 -0.17 0.09 0.09 -0.04 3.06 3.02 2bd0C1 TYR 192 HB3 -0.08 -0.02 0.22 -0.04 2.98 3.06 2bd0C1 TYR 192 HD2 -0.11 -0.02 -0.02 -0.04 7.15 6.96 2bd0C1 TYR 192 HE2 -0.02 0.09 -0.08 -0.04 6.85 6.80 2bd0C1 THR 193 H 0.14 0.27 0.36 -0.55 8.28 8.50 2bd0C1 THR 193 HA -0.19 0.20 0.79 -0.75 4.39 4.44 2bd0C1 THR 193 HB 0.02 -0.08 0.22 -0.04 4.32 4.43 2bd0C1 THR 193 HG23 0.06 0.04 -0.31 -0.04 1.22 0.97 2bd0C1 PRO 194 HA -0.02 0.15 0.48 -0.51 4.44 4.54 2bd0C1 PRO 194 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 2bd0C1 PRO 194 HB3 -0.01 0.09 0.14 -0.04 2.02 2.19 2bd0C1 PRO 194 HG2 -0.03 0.01 0.14 -0.04 2.03 2.11 2bd0C1 PRO 194 HG3 -0.07 0.14 0.11 -0.04 2.03 2.17 2bd0C1 PRO 194 HD2 -0.02 0.02 0.27 -0.04 3.68 3.91 2bd0C1 PRO 194 HD3 -0.10 0.19 0.28 -0.04 3.65 3.97 2bd0C1 MET 195 H 0.06 0.03 -0.40 -0.55 8.47 7.61 2bd0C1 MET 195 HA -0.00 0.07 0.39 -0.75 4.52 4.22 2bd0C1 MET 195 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 2bd0C1 MET 195 HB3 0.00 0.02 0.01 -0.04 2.03 2.03 2bd0C1 MET 195 HG2 -0.30 0.03 -0.13 -0.04 2.63 2.19 2bd0C1 MET 195 HG3 -0.03 -0.03 0.07 -0.04 2.56 2.53 2bd0C1 MET 195 HE3 0.09 -0.01 -0.19 -0.04 2.10 1.95 2bd0C1 TRP 196 H 0.29 0.36 -0.25 -0.55 7.97 7.83 2bd0C1 TRP 196 HA -0.06 0.09 0.60 -0.75 4.62 4.50 2bd0C1 TRP 196 HB2 0.04 0.12 0.05 -0.04 3.23 3.40 2bd0C1 TRP 196 HB3 0.01 -0.01 -0.06 -0.04 3.23 3.13 2bd0C1 TRP 196 HD1 -0.02 -0.08 0.12 -0.04 7.22 7.19 2bd0C1 TRP 196 HE1 -0.05 -0.09 0.04 -0.04 10.20 10.06 2bd0C1 TRP 196 HE3 -0.10 0.02 -0.03 -0.04 7.59 7.44 2bd0C1 TRP 196 HZ2 -0.16 -0.05 -0.03 -0.04 7.44 7.16 2bd0C1 TRP 196 HZ3 -0.17 -0.01 -0.03 -0.04 7.13 6.87 2bd0C1 TRP 196 HH2 -0.23 -0.02 -0.02 -0.04 7.19 6.88 2bd0C1 GLY 197 H 0.12 0.13 -0.24 -0.55 8.43 7.89 2bd0C1 GLY 197 HA2 0.07 -0.01 0.33 -0.51 4.01 3.90 2bd0C1 GLY 197 HA3 0.08 -0.04 0.40 -0.51 4.01 3.94 2bd0C1 LYS 198 H 0.08 0.02 0.18 -0.55 8.42 8.16 2bd0C1 LYS 198 HA 0.07 -0.03 0.30 -0.75 4.32 3.91 2bd0C1 VAL 199 H 0.06 0.17 0.10 -0.55 8.24 8.01 2bd0C1 VAL 199 HA 0.04 0.13 0.26 -0.75 4.13 3.80 2bd0C1 ASP 200 H -0.05 0.15 0.03 -0.55 8.40 7.98 2bd0C1 ASP 200 HA -0.05 0.04 0.41 -0.75 4.63 4.29 2bd0C1 ASP 201 H -0.07 0.20 0.14 -0.55 8.40 8.13 2bd0C1 ASP 201 HA -0.14 0.09 0.30 -0.75 4.63 4.13 2bd0C1 GLU 202 H -0.07 -0.04 -0.57 -0.55 8.60 7.37 2bd0C1 GLU 202 HA -0.07 0.16 0.46 -0.75 4.29 4.07 2bd0C1 MET 203 H -0.10 0.12 0.04 -0.55 8.47 7.98 2bd0C1 MET 203 HA -0.13 0.09 0.40 -0.75 4.52 4.14 2bd0C1 MET 203 HB2 -0.09 -0.04 0.12 -0.04 2.15 2.10 2bd0C1 MET 203 HB3 -0.14 0.14 0.04 -0.04 2.03 2.03 2bd0C1 MET 203 HG2 -0.28 0.01 -0.13 -0.04 2.63 2.19 2bd0C1 MET 203 HG3 -0.15 -0.00 0.04 -0.04 2.56 2.40 2bd0C1 MET 203 HE3 -0.17 0.01 -0.06 -0.04 2.10 1.84 2bd0C1 GLN 204 H -0.20 0.57 -0.35 -0.55 8.47 7.94 2bd0C1 GLN 204 HA -0.41 0.02 0.28 -0.75 4.36 3.50 2bd0C1 GLN 204 HB2 -0.42 -0.05 -0.22 -0.04 2.15 1.43 2bd0C1 GLN 204 HB3 -0.29 0.04 -0.13 -0.04 2.02 1.61 2bd0C1 GLN 204 HG2 -0.47 0.05 -0.12 -0.04 2.40 1.82 2bd0C1 GLN 204 HG3 -1.35 -0.03 -0.03 -0.04 2.39 0.94 2bd0C1 GLN 204 HE21 -0.13 -0.02 -0.05 -0.04 6.97 6.74 2bd0C1 GLN 204 HE22 -0.22 0.05 -0.07 -0.04 7.69 7.40 2bd0C1 ALA 205 H -0.16 0.32 -0.57 -0.55 8.40 7.45 2bd0C1 ALA 205 HA -0.12 0.06 0.53 -0.75 4.34 4.06 2bd0C1 ALA 205 HB3 -0.08 0.05 0.15 -0.04 1.41 1.48 2bd0C1 LEU 206 H -0.15 0.32 -0.56 -0.55 8.37 7.44 2bd0C1 LEU 206 HA -0.08 0.12 0.77 -0.75 4.35 4.40 2bd0C1 LEU 206 HB2 -0.13 0.06 0.11 -0.04 1.64 1.63 2bd0C1 LEU 206 HB3 -0.08 -0.04 0.15 -0.04 1.64 1.63 2bd0C1 LEU 206 HG -0.08 0.13 -0.07 -0.04 1.64 1.58 2bd0C1 LEU 206 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 2bd0C1 LEU 206 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 2bd0C1 MET 207 H -0.15 0.32 -0.46 -0.55 8.47 7.64 2bd0C1 MET 207 HA -0.15 0.15 0.91 -0.75 4.52 4.68 2bd0C1 MET 207 HB2 -0.20 0.10 -0.01 -0.04 2.15 2.00 2bd0C1 MET 207 HB3 -0.21 -0.10 -0.12 -0.04 2.03 1.56 2bd0C1 MET 207 HG2 -0.47 -0.06 -0.20 -0.04 2.63 1.86 2bd0C1 MET 207 HG3 -0.33 0.30 -0.27 -0.04 2.56 2.22 2bd0C1 MET 207 HE3 -1.66 -0.04 -0.29 -0.04 2.10 0.07 2bd0C1 MET 208 H -0.06 0.60 0.26 -0.55 8.47 8.72 2bd0C1 MET 208 HA -0.02 0.14 0.63 -0.75 4.52 4.51 2bd0C1 MET 208 HB2 0.01 0.01 -0.06 -0.04 2.15 2.06 2bd0C1 MET 208 HB3 0.00 -0.04 0.03 -0.04 2.03 1.98 2bd0C1 MET 208 HG2 -0.01 0.03 -0.22 -0.04 2.63 2.40 2bd0C1 MET 208 HG3 -0.01 0.04 -0.18 -0.04 2.56 2.36 2bd0C1 MET 208 HE3 0.05 -0.00 -0.34 -0.04 2.10 1.76 2bd0C1 MET 209 H 0.00 0.15 0.17 -0.55 8.47 8.24 2bd0C1 MET 209 HA 0.05 0.26 0.91 -0.75 4.52 4.98 2bd0C1 MET 209 HB2 0.01 -0.04 0.09 -0.04 2.15 2.16 2bd0C1 MET 209 HB3 0.02 -0.03 0.09 -0.04 2.03 2.07 2bd0C1 MET 209 HG2 0.00 0.06 -0.15 -0.04 2.63 2.50 2bd0C1 MET 209 HG3 0.01 0.03 -0.01 -0.04 2.56 2.55 2bd0C1 MET 209 HE3 0.09 -0.02 0.03 -0.04 2.10 2.16 2bd0C1 PRO 210 HA 0.01 0.05 0.33 -0.51 4.44 4.33 2bd0C1 PRO 210 HB2 -0.00 0.05 0.02 -0.04 2.28 2.30 2bd0C1 PRO 210 HB3 0.00 0.02 -0.23 -0.04 2.02 1.78 2bd0C1 PRO 210 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 2bd0C1 PRO 210 HG3 0.01 -0.02 -0.07 -0.04 2.03 1.91 2bd0C1 PRO 210 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 2bd0C1 PRO 210 HD3 0.04 0.31 0.25 -0.04 3.65 4.20 2bd0C1 GLU 211 H -0.00 0.17 -0.20 -0.55 8.60 8.02 2bd0C1 GLU 211 HA -0.03 0.07 0.35 -0.75 4.29 3.93 2bd0C1 GLU 211 HB2 -0.03 0.09 0.01 -0.04 2.09 2.12 2bd0C1 GLU 211 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 2bd0C1 GLU 211 HG2 -0.01 -0.07 -0.12 -0.04 2.34 2.10 2bd0C1 GLU 211 HG3 -0.01 0.09 -0.08 -0.04 2.34 2.29 2bd0C1 ASP 212 H -0.01 0.34 -0.42 -0.55 8.40 7.76 2bd0C1 ASP 212 HA -0.02 0.10 0.41 -0.75 4.63 4.37 2bd0C1 ASP 212 HB2 0.00 0.07 0.02 -0.04 2.71 2.76 2bd0C1 ASP 212 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 2bd0C1 ILE 213 H -0.01 0.29 -0.24 -0.55 8.25 7.74 2bd0C1 ILE 213 HA 0.00 0.12 0.51 -0.75 4.18 4.05 2bd0C1 ILE 213 HB -0.00 0.07 0.06 -0.04 1.89 1.97 2bd0C1 ILE 213 HG12 0.02 0.03 -0.08 -0.04 1.49 1.43 2bd0C1 ILE 213 HG13 0.04 -0.03 -0.10 -0.04 1.21 1.08 2bd0C1 ILE 213 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 2bd0C1 ILE 213 HD13 0.03 0.00 -0.24 -0.04 0.88 0.63 2bd0C1 ALA 214 H -0.04 0.34 -0.07 -0.55 8.40 8.07 2bd0C1 ALA 214 HA -0.14 0.01 0.29 -0.75 4.34 3.76 2bd0C1 ALA 214 HB3 -0.10 -0.00 -0.17 -0.04 1.41 1.10 2bd0C1 ALA 215 H -0.07 0.41 -0.27 -0.55 8.40 7.92 2bd0C1 ALA 215 HA -0.12 0.02 0.29 -0.75 4.34 3.78 2bd0C1 ALA 215 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 2bd0C1 PRO 216 HA -0.02 0.05 0.36 -0.51 4.44 4.33 2bd0C1 PRO 216 HB2 0.02 0.04 -0.10 -0.04 2.28 2.20 2bd0C1 PRO 216 HB3 0.02 0.01 -0.00 -0.04 2.02 2.00 2bd0C1 PRO 216 HG2 -0.00 0.04 0.03 -0.04 2.03 2.06 2bd0C1 PRO 216 HG3 -0.01 -0.01 0.01 -0.04 2.03 1.98 2bd0C1 PRO 216 HD2 -0.04 0.29 -0.37 -0.04 3.68 3.52 2bd0C1 PRO 216 HD3 -0.04 0.08 -0.02 -0.04 3.65 3.63 2bd0C1 VAL 217 H -0.10 0.36 -0.38 -0.55 8.24 7.57 2bd0C1 VAL 217 HA 0.02 0.03 0.36 -0.75 4.13 3.79 2bd0C1 VAL 217 HB -0.29 0.13 0.11 -0.04 2.12 2.03 2bd0C1 VAL 217 HG13 -0.86 -0.01 -0.22 -0.04 0.97 -0.17 2bd0C1 VAL 217 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.78 2bd0C1 VAL 218 H -0.34 0.54 -0.09 -0.55 8.24 7.80 2bd0C1 VAL 218 HA -0.63 0.03 0.35 -0.75 4.13 3.13 2bd0C1 VAL 218 HB -0.33 0.09 0.05 -0.04 2.12 1.89 2bd0C1 VAL 218 HG13 -0.27 0.02 -0.16 -0.04 0.97 0.51 2bd0C1 VAL 218 HG23 -1.24 -0.02 -0.15 -0.04 0.95 -0.49 2bd0C1 GLN 219 H -0.10 0.51 -0.15 -0.55 8.47 8.18 2bd0C1 GLN 219 HA -0.03 0.04 0.34 -0.75 4.36 3.95 2bd0C1 GLN 219 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 2bd0C1 GLN 219 HB3 -0.00 -0.03 -0.06 -0.04 2.02 1.89 2bd0C1 GLN 219 HG2 -0.07 0.19 0.00 -0.04 2.40 2.48 2bd0C1 GLN 219 HG3 -0.03 -0.08 -0.09 -0.04 2.39 2.15 2bd0C1 GLN 219 HE21 -0.05 0.02 -0.07 -0.04 6.97 6.83 2bd0C1 GLN 219 HE22 -0.08 -0.00 -0.09 -0.04 7.69 7.47 2bd0C1 ALA 220 H 0.08 0.46 -0.38 -0.55 8.40 8.02 2bd0C1 ALA 220 HA 0.13 -0.01 0.37 -0.75 4.34 4.07 2bd0C1 ALA 220 HB3 0.32 0.01 0.06 -0.04 1.41 1.75 2bd0C1 TYR 221 H 0.30 0.33 -0.27 -0.55 8.29 8.09 2bd0C1 TYR 221 HA 0.33 0.05 0.44 -0.75 4.56 4.62 2bd0C1 TYR 221 HB2 0.31 -0.08 0.02 -0.04 3.06 3.27 2bd0C1 TYR 221 HB3 0.19 0.09 0.06 -0.04 2.98 3.28 2bd0C1 TYR 221 HD2 0.06 -0.01 -0.13 -0.04 7.15 7.03 2bd0C1 TYR 221 HE2 0.19 0.05 -0.09 -0.04 6.85 6.96 2bd0C1 LEU 222 H 0.06 0.34 -0.25 -0.55 8.37 7.98 2bd0C1 LEU 222 HA -0.16 0.07 0.42 -0.75 4.35 3.93 2bd0C1 LEU 222 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 2bd0C1 LEU 222 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.57 2bd0C1 LEU 222 HG -0.07 0.15 -0.02 -0.04 1.64 1.66 2bd0C1 LEU 222 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.72 2bd0C1 LEU 222 HD23 -0.50 0.00 -0.11 -0.04 0.89 0.24 2bd0C1 GLN 223 H 0.02 0.19 -0.62 -0.55 8.47 7.52 2bd0C1 GLN 223 HA -0.00 -0.07 0.40 -0.75 4.36 3.94 2bd0C1 GLN 223 HB2 0.04 0.23 0.03 -0.04 2.15 2.42 2bd0C1 GLN 223 HB3 0.01 -0.01 0.00 -0.04 2.02 1.98 2bd0C1 GLN 223 HG2 0.03 0.10 0.00 -0.04 2.40 2.49 2bd0C1 GLN 223 HG3 0.06 -0.09 0.00 -0.04 2.39 2.32 2bd0C1 GLN 223 HE21 0.01 -0.07 -0.06 -0.04 6.97 6.81 2bd0C1 GLN 223 HE22 0.03 -0.03 -0.10 -0.04 7.69 7.55 2bd0C1 PRO 224 HA -0.00 0.10 0.46 -0.51 4.44 4.48 2bd0C1 PRO 224 HB2 0.00 -0.10 0.06 -0.04 2.28 2.20 2bd0C1 PRO 224 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 2bd0C1 PRO 224 HG2 -0.00 -0.06 0.07 -0.04 2.03 1.99 2bd0C1 PRO 224 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2bd0C1 PRO 224 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2bd0C1 PRO 224 HD3 -0.00 0.13 0.19 -0.04 3.65 3.93 2bd0C1 SER 225 H -0.01 0.11 0.17 -0.55 8.46 8.19 2bd0C1 SER 225 HA -0.03 0.20 0.30 -0.75 4.49 4.20 2bd0C1 SER 225 HB2 -0.01 0.08 0.10 -0.04 3.95 4.08 2bd0C1 SER 225 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 2bd0C1 ARG 226 H -0.01 -0.04 -0.49 -0.55 8.46 7.37 2bd0C1 ARG 226 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2bd0C1 ARG 226 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.87 2bd0C1 ARG 226 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.77 2bd0C1 ARG 226 HG2 -0.00 -0.07 -0.06 -0.04 1.67 1.50 2bd0C1 ARG 226 HG3 -0.01 0.10 -0.22 -0.04 1.67 1.51 2bd0C1 ARG 226 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 2bd0C1 ARG 226 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2bd0C1 THR 227 H -0.02 0.61 -0.34 -0.55 8.28 7.99 2bd0C1 THR 227 HA -0.02 0.13 1.00 -0.75 4.39 4.74 2bd0C1 THR 227 HB -0.00 0.08 0.00 -0.04 4.32 4.36 2bd0C1 THR 227 HG23 0.00 -0.03 -0.24 -0.04 1.22 0.91 2bd0C1 VAL 228 H -0.02 0.16 0.11 -0.55 8.24 7.93 2bd0C1 VAL 228 HA -0.06 0.29 0.92 -0.75 4.13 4.54 2bd0C1 VAL 228 HB -0.12 0.11 -0.11 -0.04 2.12 1.96 2bd0C1 VAL 228 HG13 -0.04 -0.02 0.05 -0.04 0.97 0.92 2bd0C1 VAL 228 HG23 -0.11 -0.06 -0.36 -0.04 0.95 0.38 2bd0C1 VAL 229 H 0.04 0.30 -0.00 -0.55 8.24 8.03 2bd0C1 VAL 229 HA 0.03 0.05 0.63 -0.75 4.13 4.08 2bd0C1 VAL 229 HB 0.11 0.01 0.11 -0.04 2.12 2.31 2bd0C1 VAL 229 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 2bd0C1 VAL 229 HG23 0.06 0.03 -0.04 -0.04 0.95 0.96 2bd0C1 GLU 230 H 0.01 0.21 0.10 -0.55 8.60 8.37 2bd0C1 GLU 230 HA -0.00 0.36 0.57 -0.75 4.29 4.46 2bd0C1 GLU 230 HB2 0.00 -0.07 0.14 -0.04 2.09 2.12 2bd0C1 GLU 230 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.96 2bd0C1 GLU 230 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 2bd0C1 GLU 230 HG3 -0.01 0.10 0.08 -0.04 2.34 2.47 2bd0C1 GLU 231 H 0.03 0.17 0.01 -0.55 8.60 8.26 2bd0C1 GLU 231 HA 0.05 0.27 0.88 -0.75 4.29 4.74 2bd0C1 GLU 231 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 2bd0C1 GLU 231 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 2bd0C1 GLU 231 HG2 0.01 0.09 0.01 -0.04 2.34 2.40 2bd0C1 GLU 231 HG3 0.00 -0.06 -0.41 -0.04 2.34 1.83 2bd0C1 ILE 232 H 0.06 0.57 0.21 -0.55 8.25 8.54 2bd0C1 ILE 232 HA 0.04 0.17 0.80 -0.75 4.18 4.44 2bd0C1 ILE 232 HB 0.08 -0.10 0.03 -0.04 1.89 1.86 2bd0C1 ILE 232 HG12 0.07 0.10 -0.21 -0.04 1.49 1.40 2bd0C1 ILE 232 HG13 0.09 -0.06 -0.58 -0.04 1.21 0.63 2bd0C1 ILE 232 HG23 0.04 0.00 -0.16 -0.04 0.93 0.78 2bd0C1 ILE 232 HD13 0.12 -0.00 -0.21 -0.04 0.88 0.75 2bd0C1 ILE 233 H 0.03 0.24 0.08 -0.55 8.25 8.05 2bd0C1 ILE 233 HA 0.05 0.23 1.01 -0.75 4.18 4.72 2bd0C1 ILE 233 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 2bd0C1 ILE 233 HG12 0.02 0.00 -0.05 -0.04 1.49 1.42 2bd0C1 ILE 233 HG13 0.03 0.03 -0.03 -0.04 1.21 1.19 2bd0C1 ILE 233 HG23 0.04 0.01 -0.16 -0.04 0.93 0.77 2bd0C1 ILE 233 HD13 0.02 -0.04 -0.35 -0.04 0.88 0.47 2bd0C1 LEU 234 H 0.05 0.48 0.17 -0.55 8.37 8.53 2bd0C1 LEU 234 HA 0.03 0.23 0.94 -0.75 4.35 4.79 2bd0C1 LEU 234 HB2 0.04 -0.11 -0.06 -0.04 1.64 1.48 2bd0C1 LEU 234 HB3 0.03 0.03 -0.06 -0.04 1.64 1.59 2bd0C1 LEU 234 HG 0.03 0.11 -0.37 -0.04 1.64 1.36 2bd0C1 LEU 234 HD13 0.04 -0.02 -0.31 -0.04 0.93 0.60 2bd0C1 LEU 234 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 2bd0C1 ARG 235 H 0.03 0.33 0.13 -0.55 8.46 8.39 2bd0C1 ARG 235 HA 0.04 -0.00 0.71 -0.75 4.34 4.34 2bd0C1 ARG 235 HB2 0.04 0.01 -0.10 -0.04 1.90 1.80 2bd0C1 ARG 235 HB3 0.04 0.17 -0.01 -0.04 1.80 1.95 2bd0C1 ARG 235 HG2 0.08 -0.10 0.05 -0.04 1.67 1.66 2bd0C1 ARG 235 HG3 0.06 0.02 -0.35 -0.04 1.67 1.37 2bd0C1 ARG 235 HD2 0.06 0.05 -0.09 -0.04 3.22 3.20 2bd0C1 ARG 235 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.18 2bd0C1 PRO 236 HA -0.02 0.07 0.40 -0.51 4.44 4.39 2bd0C1 PRO 236 HB2 -0.02 0.08 0.00 -0.04 2.28 2.30 2bd0C1 PRO 236 HB3 -0.04 0.11 -0.12 -0.04 2.02 1.92 2bd0C1 PRO 236 HG2 -0.04 0.10 0.16 -0.04 2.03 2.21 2bd0C1 PRO 236 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 2bd0C1 PRO 236 HD2 0.02 0.10 0.05 -0.04 3.68 3.81 2bd0C1 PRO 236 HD3 0.02 -0.03 0.14 -0.04 3.65 3.75 2bd0C1 THR 237 H -0.01 0.16 0.13 -0.55 8.28 8.01 2bd0C1 THR 237 HA 0.00 0.11 0.34 -0.75 4.39 4.08 2bd0C1 THR 237 HB -0.01 -0.01 0.10 -0.04 4.32 4.35 2bd0C1 THR 237 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.14 2bd0C1 SER 238 H -0.01 0.05 -0.32 -0.55 8.46 7.63 2bd0C1 SER 238 HA -0.00 0.13 0.54 -0.75 4.49 4.40 2bd0C1 SER 238 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 2bd0C1 SER 238 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 2bd0C1 GLY 239 H 0.01 0.47 -0.56 -0.55 8.43 7.80 2bd0C1 GLY 239 HA2 0.04 0.00 0.24 -0.51 4.01 3.78 2bd0C1 GLY 239 HA3 0.03 0.13 0.59 -0.51 4.01 4.26 2bd0C1 ASP 240 H 0.09 0.08 0.14 -0.55 8.40 8.16 2bd0C1 ASP 240 HA 0.08 -0.05 0.51 -0.75 4.63 4.41 2bd0C1 ASP 240 HB2 0.22 0.03 0.10 -0.04 2.71 3.01 2bd0C1 ASP 240 HB3 0.29 0.04 0.03 -0.04 2.70 3.02 2bd0C1 ILE 241 H 0.03 -0.01 0.11 -0.55 8.25 7.83 2bd0C1 ILE 241 HA 0.01 0.29 0.48 -0.75 4.18 4.20 2bd0C1 ILE 241 HB -0.06 0.01 0.06 -0.04 1.89 1.86 2bd0C1 ILE 241 HG12 0.05 -0.03 0.04 -0.04 1.49 1.52 2bd0C1 ILE 241 HG13 -0.17 0.03 0.02 -0.04 1.21 1.05 2bd0C1 ILE 241 HG23 -0.12 0.02 0.02 -0.04 0.93 0.80 2bd0C1 ILE 241 HD13 0.09 -0.03 0.10 -0.04 0.88 1.00