============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 7 1.040 4.836 -3.737 43.122 -99.200 -91.000 TRP6 7 1.020 2.965 -2.829 44.222 -99.200 -91.000 TRP 26 1.040 4.861 -15.949 23.697 -99.200 -91.000 TRP6 26 1.020 2.529 -15.776 23.391 -99.200 -91.000 PHE 28 1.000 4.347 -19.762 31.601 -99.200 -91.000 TRP 38 1.040 -8.408 -10.197 38.982 -99.200 -91.000 TRP6 38 1.020 -10.213 -9.061 37.937 -99.200 -91.000 PHE 39 1.000 -3.197 -8.322 45.727 -99.200 -91.000 HIS 43 0.900 -11.273 -7.509 41.123 -99.200 -91.000 PHE 72 1.000 0.100 -7.101 28.323 -99.200 -91.000 TRP 74 1.040 -6.054 -13.322 20.831 -99.200 -91.000 TRP6 74 1.020 -6.857 -14.428 22.739 -99.200 -91.000 TYR 84 0.840 -11.232 -18.068 28.953 -99.200 -91.000 TYR 89 0.840 -7.420 -22.733 27.719 -99.200 -91.000 TYR 91 0.840 2.479 -24.192 29.993 -99.200 -91.000 HIS 106 0.900 -11.125 -23.002 28.739 -99.200 -91.000 HIS 115 0.900 -1.265 -2.908 24.924 -99.200 -91.000 TRP 128 1.040 3.017 2.963 34.716 -99.200 -91.000 TRP6 128 1.020 2.310 0.754 34.984 -99.200 -91.000 TRP 144 1.040 19.288 -13.414 32.151 -99.200 -91.000 TRP6 144 1.020 17.048 -13.008 32.773 -99.200 -91.000 TYR 147 0.840 20.861 -14.986 38.842 -99.200 -91.000 HIS 162 0.900 12.883 -15.364 29.273 -99.200 -91.000 TYR 169 0.840 12.223 0.862 42.350 -99.200 -91.000 TYR 177 0.840 18.430 -5.309 44.446 -99.200 -91.000 TRP 178 1.040 15.444 -2.786 36.606 -99.200 -91.000 TRP6 178 1.020 13.476 -1.521 36.958 -99.200 -91.000 TRP 184 1.040 13.309 -19.901 32.077 -99.200 -91.000 TRP6 184 1.020 15.443 -18.960 31.662 -99.200 -91.000 TRP 188 1.040 17.445 -19.887 36.091 -99.200 -91.000 TRP6 188 1.020 16.894 -17.605 36.330 -99.200 -91.000 TYR 193 0.840 10.506 -13.932 42.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hd3B1 ALA 1 HA 0.05 -0.03 0.15 -0.75 4.34 3.76 3hd3B1 ALA 1 HB3 0.06 -0.02 -0.05 -0.04 1.41 1.36 3hd3B1 PRO 2 HA -0.00 0.01 0.53 -0.51 4.44 4.46 3hd3B1 PRO 2 HB2 -0.03 -0.02 -0.12 -0.04 2.28 2.08 3hd3B1 PRO 2 HB3 -0.05 0.04 0.10 -0.04 2.02 2.06 3hd3B1 PRO 2 HG2 0.03 0.08 0.04 -0.04 2.03 2.14 3hd3B1 PRO 2 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 3hd3B1 PRO 2 HD2 0.12 0.09 0.12 -0.04 3.68 3.97 3hd3B1 PRO 2 HD3 0.05 0.13 0.09 -0.04 3.65 3.88 3hd3B1 ALA 3 H -0.03 0.12 0.19 -0.55 8.40 8.13 3hd3B1 ALA 3 HA 0.03 0.15 0.46 -0.75 4.34 4.22 3hd3B1 ALA 3 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.41 3hd3B1 ALA 4 H -0.16 0.22 -0.11 -0.55 8.40 7.81 3hd3B1 ALA 4 HA -0.45 0.22 0.89 -0.75 4.34 4.24 3hd3B1 ALA 4 HB3 -0.18 -0.01 -0.02 -0.04 1.41 1.16 3hd3B1 VAL 5 H -0.69 0.63 0.32 -0.55 8.24 7.96 3hd3B1 VAL 5 HA -0.41 0.16 0.72 -0.75 4.13 3.84 3hd3B1 VAL 5 HB -0.49 -0.13 0.07 -0.04 2.12 1.52 3hd3B1 VAL 5 HG13 -0.57 0.03 -0.13 -0.04 0.97 0.25 3hd3B1 VAL 5 HG23 -0.26 0.02 -0.20 -0.04 0.95 0.47 3hd3B1 ASP 6 H -0.37 0.28 0.03 -0.55 8.40 7.79 3hd3B1 ASP 6 HA -0.07 0.16 0.83 -0.75 4.63 4.80 3hd3B1 ASP 6 HB2 -0.10 0.06 -0.10 -0.04 2.71 2.53 3hd3B1 ASP 6 HB3 -0.12 0.03 0.15 -0.04 2.70 2.71 3hd3B1 TRP 7 H 0.13 0.76 0.23 -0.55 7.97 8.55 3hd3B1 TRP 7 HA 0.03 0.12 0.38 -0.75 4.62 4.40 3hd3B1 TRP 7 HB2 0.09 0.07 0.13 -0.04 3.23 3.48 3hd3B1 TRP 7 HB3 0.07 -0.02 0.03 -0.04 3.23 3.27 3hd3B1 TRP 7 HD1 0.14 0.01 -0.25 -0.04 7.22 7.08 3hd3B1 TRP 7 HE1 0.12 0.31 -0.16 -0.04 10.20 10.43 3hd3B1 TRP 7 HE3 0.09 -0.10 0.04 -0.04 7.59 7.57 3hd3B1 TRP 7 HZ2 0.01 0.18 -0.25 -0.04 7.44 7.33 3hd3B1 TRP 7 HZ3 0.08 0.04 -0.00 -0.04 7.13 7.21 3hd3B1 TRP 7 HH2 0.00 0.07 -0.05 -0.04 7.19 7.16 3hd3B1 ARG 8 H 0.10 0.09 -0.30 -0.55 8.46 7.80 3hd3B1 ARG 8 HA 0.09 0.07 0.51 -0.75 4.34 4.26 3hd3B1 ARG 8 HB2 -0.07 -0.01 -0.03 -0.04 1.90 1.75 3hd3B1 ARG 8 HB3 -0.05 0.06 0.02 -0.04 1.80 1.78 3hd3B1 ARG 8 HG2 0.03 0.06 -0.02 -0.04 1.67 1.69 3hd3B1 ARG 8 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 3hd3B1 ARG 8 HD2 -0.56 0.06 -0.05 -0.04 3.22 2.62 3hd3B1 ARG 8 HD3 -1.12 -0.01 -0.09 -0.04 3.22 1.95 3hd3B1 ALA 9 H -0.02 0.38 -0.32 -0.55 8.40 7.89 3hd3B1 ALA 9 HA -0.02 0.10 0.46 -0.75 4.34 4.14 3hd3B1 ALA 9 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 3hd3B1 ARG 10 H 0.08 0.35 -0.60 -0.55 8.46 7.73 3hd3B1 ARG 10 HA 0.07 0.22 0.87 -0.75 4.34 4.74 3hd3B1 ARG 10 HB2 0.34 0.03 0.09 -0.04 1.90 2.32 3hd3B1 ARG 10 HB3 0.25 0.05 0.17 -0.04 1.80 2.23 3hd3B1 ARG 10 HG2 -0.08 0.07 -0.17 -0.04 1.67 1.45 3hd3B1 ARG 10 HG3 -0.16 -0.02 -0.19 -0.04 1.67 1.26 3hd3B1 ARG 10 HD2 -1.02 0.01 -0.04 -0.04 3.22 2.14 3hd3B1 ARG 10 HD3 -0.28 0.05 -0.01 -0.04 3.22 2.94 3hd3B1 GLY 11 H 0.01 0.19 -0.14 -0.55 8.43 7.94 3hd3B1 GLY 11 HA2 -0.12 0.02 0.28 -0.51 4.01 3.68 3hd3B1 GLY 11 HA3 -0.14 0.08 0.26 -0.51 4.01 3.69 3hd3B1 ALA 12 H -0.03 0.16 -0.13 -0.55 8.40 7.85 3hd3B1 ALA 12 HA -0.80 0.22 0.57 -0.75 4.34 3.57 3hd3B1 ALA 12 HB3 0.25 0.03 0.05 -0.04 1.41 1.70 3hd3B1 VAL 13 H -0.05 0.14 -0.14 -0.55 8.24 7.64 3hd3B1 VAL 13 HA 0.06 0.18 0.82 -0.75 4.13 4.43 3hd3B1 VAL 13 HB 0.12 -0.03 0.05 -0.04 2.12 2.21 3hd3B1 VAL 13 HG13 0.20 0.08 -0.09 -0.04 0.97 1.11 3hd3B1 VAL 13 HG23 0.18 -0.00 -0.30 -0.04 0.95 0.79 3hd3B1 THR 14 H 0.05 0.11 0.08 -0.55 8.28 7.98 3hd3B1 THR 14 HA 0.04 0.11 0.55 -0.75 4.39 4.33 3hd3B1 THR 14 HB 0.04 -0.09 0.11 -0.04 4.32 4.34 3hd3B1 THR 14 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 3hd3B1 ALA 15 H 0.05 0.06 0.10 -0.55 8.40 8.06 3hd3B1 ALA 15 HA 0.09 0.08 0.44 -0.75 4.34 4.19 3hd3B1 ALA 15 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 3hd3B1 VAL 16 H 0.08 0.12 0.15 -0.55 8.24 8.03 3hd3B1 VAL 16 HA -0.03 0.06 0.55 -0.75 4.13 3.96 3hd3B1 VAL 16 HB 0.04 -0.07 0.09 -0.04 2.12 2.14 3hd3B1 VAL 16 HG13 -0.03 0.06 -0.18 -0.04 0.97 0.77 3hd3B1 VAL 16 HG23 -0.14 0.04 0.08 -0.04 0.95 0.90 3hd3B1 LYS 17 H -0.03 0.15 0.20 -0.55 8.42 8.19 3hd3B1 LYS 17 HA 0.01 0.21 0.76 -0.75 4.32 4.55 3hd3B1 LYS 17 HB2 0.09 -0.02 0.04 -0.04 1.87 1.94 3hd3B1 LYS 17 HB3 0.11 -0.10 0.09 -0.04 1.79 1.86 3hd3B1 LYS 17 HG2 0.06 0.05 -0.12 -0.04 1.46 1.41 3hd3B1 LYS 17 HG3 0.07 0.18 -0.03 -0.04 1.46 1.64 3hd3B1 LYS 17 HD2 0.18 -0.06 0.00 -0.04 1.69 1.77 3hd3B1 LYS 17 HD3 0.09 -0.04 0.01 -0.04 1.68 1.70 3hd3B1 LYS 17 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 3hd3B1 LYS 17 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 3hd3B1 ASP 18 H -0.11 0.24 0.07 -0.55 8.40 8.05 3hd3B1 ASP 18 HA -0.13 0.15 0.75 -0.75 4.63 4.64 3hd3B1 ASP 18 HB2 -0.00 0.01 -0.12 -0.04 2.71 2.56 3hd3B1 ASP 18 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 3hd3B1 GLN 19 H -0.37 0.68 0.26 -0.55 8.47 8.50 3hd3B1 GLN 19 HA -0.59 -0.01 0.44 -0.75 4.36 3.45 3hd3B1 GLN 19 HB2 -0.16 -0.11 0.05 -0.04 2.15 1.88 3hd3B1 GLN 19 HB3 -1.00 -0.07 0.08 -0.04 2.02 0.99 3hd3B1 GLN 19 HG2 -0.05 0.13 0.19 -0.04 2.40 2.64 3hd3B1 GLN 19 HG3 -0.07 0.29 -0.08 -0.04 2.39 2.49 3hd3B1 GLN 19 HE21 0.15 -0.16 0.10 -0.04 6.97 7.02 3hd3B1 GLN 19 HE22 0.02 0.56 0.22 -0.04 7.69 8.45 3hd3B1 GLY 20 H -0.06 -0.03 -0.25 -0.55 8.43 7.54 3hd3B1 GLY 20 HA2 -0.01 0.02 0.28 -0.51 4.01 3.78 3hd3B1 GLY 20 HA3 0.07 0.09 0.44 -0.51 4.01 4.10 3hd3B1 GLN 21 H -0.00 0.72 0.18 -0.55 8.47 8.82 3hd3B1 GLN 21 HA -0.07 0.06 0.49 -0.75 4.36 4.09 3hd3B1 GLN 21 HB2 -0.03 0.06 0.17 -0.04 2.15 2.32 3hd3B1 GLN 21 HB3 -0.04 0.02 0.10 -0.04 2.02 2.07 3hd3B1 GLN 21 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 3hd3B1 GLN 21 HG3 -0.04 0.01 0.05 -0.04 2.39 2.37 3hd3B1 GLN 21 HE21 -0.15 0.00 -0.08 -0.04 6.97 6.70 3hd3B1 GLN 21 HE22 -0.09 -0.07 -0.19 -0.04 7.69 7.30 3hd3B1 CYS 22 H -0.01 0.53 -0.18 -0.55 8.50 8.29 3hd3B1 CYS 22 HA 0.03 0.13 0.65 -0.75 4.58 4.63 3hd3B1 CYS 22 HB2 0.04 0.25 -0.15 -0.04 2.97 3.06 3hd3B1 CYS 22 HB3 0.14 0.15 -0.11 -0.04 2.97 3.11 3hd3B1 GLY 23 H 0.06 0.51 0.24 -0.55 8.43 8.71 3hd3B1 GLY 23 HA2 0.08 0.05 0.64 -0.51 4.01 4.27 3hd3B1 GLY 23 HA3 0.10 0.20 0.41 -0.51 4.01 4.21 3hd3B1 SER 24 H 0.11 0.53 -0.60 -0.55 8.46 7.96 3hd3B1 SER 24 HA -0.09 0.23 0.53 -0.75 4.49 4.41 3hd3B1 SER 24 HB2 -0.13 -0.12 0.07 -0.04 3.95 3.73 3hd3B1 SER 24 HB3 0.06 0.06 -0.16 -0.04 3.93 3.85 3hd3B1 CYS 25 H 0.16 0.25 -0.35 -0.55 8.50 8.00 3hd3B1 CYS 25 HA 0.11 0.06 0.36 -0.75 4.58 4.35 3hd3B1 CYS 25 HB2 0.16 0.12 0.18 -0.04 2.97 3.39 3hd3B1 CYS 25 HB3 0.35 0.10 0.16 -0.04 2.97 3.54 3hd3B1 TRP 26 H 0.27 0.21 -0.31 -0.55 7.97 7.60 3hd3B1 TRP 26 HA -0.09 0.03 0.27 -0.75 4.62 4.08 3hd3B1 TRP 26 HB2 -0.13 -0.11 -0.43 -0.04 3.23 2.53 3hd3B1 TRP 26 HB3 -0.07 0.19 -0.10 -0.04 3.23 3.21 3hd3B1 TRP 26 HD1 -0.01 0.10 -0.02 -0.04 7.22 7.25 3hd3B1 TRP 26 HE1 -0.03 0.58 -0.11 -0.04 10.20 10.59 3hd3B1 TRP 26 HE3 -0.18 -0.05 -0.47 -0.04 7.59 6.85 3hd3B1 TRP 26 HZ2 -0.11 0.02 -0.07 -0.04 7.44 7.24 3hd3B1 TRP 26 HZ3 -0.21 0.00 -0.12 -0.04 7.13 6.77 3hd3B1 TRP 26 HH2 -0.24 0.27 -0.26 -0.04 7.19 6.92 3hd3B1 ALA 27 H -1.33 0.38 -0.32 -0.55 8.40 6.58 3hd3B1 ALA 27 HA -0.61 0.05 0.55 -0.75 4.34 3.58 3hd3B1 ALA 27 HB3 -1.29 0.04 0.07 -0.04 1.41 0.19 3hd3B1 PHE 28 H -0.13 0.37 -0.08 -0.55 8.34 7.95 3hd3B1 PHE 28 HA -0.22 -0.00 0.46 -0.75 4.62 4.11 3hd3B1 PHE 28 HB2 -0.19 0.11 0.13 -0.04 3.15 3.17 3hd3B1 PHE 28 HB3 -0.17 0.02 -0.04 -0.04 3.06 2.83 3hd3B1 PHE 28 HD2 -0.24 0.10 -0.10 -0.04 7.28 7.01 3hd3B1 PHE 28 HE2 -0.39 0.01 -0.07 -0.04 7.38 6.89 3hd3B1 PHE 28 HZ -1.56 0.06 -0.10 -0.04 7.32 5.68 3hd3B1 SER 29 H -0.06 0.61 -0.16 -0.55 8.46 8.30 3hd3B1 SER 29 HA -0.04 0.06 0.30 -0.75 4.49 4.07 3hd3B1 SER 29 HB2 -0.10 0.04 -0.37 -0.04 3.95 3.49 3hd3B1 SER 29 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 3hd3B1 ALA 30 H -0.14 0.48 -0.20 -0.55 8.40 8.00 3hd3B1 ALA 30 HA -0.02 0.04 0.34 -0.75 4.34 3.95 3hd3B1 ALA 30 HB3 -0.32 -0.01 0.08 -0.04 1.41 1.11 3hd3B1 ILE 31 H -0.17 0.67 -0.07 -0.55 8.25 8.12 3hd3B1 ILE 31 HA -0.02 0.04 0.41 -0.75 4.18 3.85 3hd3B1 ILE 31 HB -0.29 0.07 0.05 -0.04 1.89 1.68 3hd3B1 ILE 31 HG12 -0.26 0.07 0.02 -0.04 1.49 1.28 3hd3B1 ILE 31 HG13 -0.31 -0.11 -0.32 -0.04 1.21 0.43 3hd3B1 ILE 31 HG23 -0.14 0.00 -0.34 -0.04 0.93 0.42 3hd3B1 ILE 31 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 3hd3B1 GLY 32 H -0.05 0.60 -0.20 -0.55 8.43 8.23 3hd3B1 GLY 32 HA2 0.02 -0.02 0.45 -0.51 4.01 3.95 3hd3B1 GLY 32 HA3 0.02 0.10 0.27 -0.51 4.01 3.89 3hd3B1 ASN 33 H 0.07 0.47 -0.29 -0.55 8.53 8.24 3hd3B1 ASN 33 HA 0.08 0.07 0.37 -0.75 4.76 4.53 3hd3B1 ASN 33 HB2 0.14 -0.04 0.08 -0.04 2.88 3.02 3hd3B1 ASN 33 HB3 0.26 0.09 0.23 -0.04 2.79 3.34 3hd3B1 ASN 33 HD21 0.08 0.06 0.19 -0.04 7.03 7.32 3hd3B1 ASN 33 HD22 0.09 0.14 0.05 -0.04 7.74 7.98 3hd3B1 VAL 34 H 0.13 0.44 -0.12 -0.55 8.24 8.14 3hd3B1 VAL 34 HA 0.11 0.02 0.33 -0.75 4.13 3.83 3hd3B1 VAL 34 HB 0.05 0.04 0.12 -0.04 2.12 2.29 3hd3B1 VAL 34 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 3hd3B1 VAL 34 HG23 0.20 0.06 -0.01 -0.04 0.95 1.16 3hd3B1 GLU 35 H 0.07 0.64 -0.11 -0.55 8.60 8.66 3hd3B1 GLU 35 HA 0.15 0.01 0.39 -0.75 4.29 4.09 3hd3B1 GLU 35 HB2 0.07 0.12 0.22 -0.04 2.09 2.46 3hd3B1 GLU 35 HB3 0.09 -0.04 0.05 -0.04 1.99 2.05 3hd3B1 GLU 35 HG2 0.04 0.18 0.20 -0.04 2.34 2.71 3hd3B1 GLU 35 HG3 0.01 0.11 0.09 -0.04 2.34 2.51 3hd3B1 CYS 36 H 0.09 0.42 -0.16 -0.55 8.50 8.31 3hd3B1 CYS 36 HA 0.11 0.23 0.64 -0.75 4.58 4.82 3hd3B1 CYS 36 HB2 0.03 0.10 0.21 -0.04 2.97 3.26 3hd3B1 CYS 36 HB3 -0.05 -0.06 0.13 -0.04 2.97 2.95 3hd3B1 GLN 37 H 0.10 0.55 0.02 -0.55 8.47 8.59 3hd3B1 GLN 37 HA 0.00 0.11 0.47 -0.75 4.36 4.19 3hd3B1 GLN 37 HB2 0.11 -0.06 0.05 -0.04 2.15 2.21 3hd3B1 GLN 37 HB3 0.08 -0.08 -0.02 -0.04 2.02 1.95 3hd3B1 GLN 37 HG2 0.06 0.18 0.11 -0.04 2.40 2.72 3hd3B1 GLN 37 HG3 0.06 -0.05 -0.03 -0.04 2.39 2.33 3hd3B1 GLN 37 HE21 -0.01 0.33 -0.06 -0.04 6.97 7.19 3hd3B1 GLN 37 HE22 0.07 0.04 -0.02 -0.04 7.69 7.74 3hd3B1 TRP 38 H 0.33 0.62 -0.17 -0.55 7.97 8.20 3hd3B1 TRP 38 HA 0.08 -0.00 0.43 -0.75 4.62 4.37 3hd3B1 TRP 38 HB2 0.03 -0.07 0.07 -0.04 3.23 3.21 3hd3B1 TRP 38 HB3 0.07 0.10 0.15 -0.04 3.23 3.52 3hd3B1 TRP 38 HD1 0.09 0.01 -0.08 -0.04 7.22 7.20 3hd3B1 TRP 38 HE1 -0.03 -0.00 0.01 -0.04 10.20 10.13 3hd3B1 TRP 38 HE3 -0.03 0.05 0.06 -0.04 7.59 7.63 3hd3B1 TRP 38 HZ2 -0.49 0.00 -0.03 -0.04 7.44 6.88 3hd3B1 TRP 38 HZ3 -0.11 0.08 0.10 -0.04 7.13 7.15 3hd3B1 TRP 38 HH2 -0.35 -0.01 -0.04 -0.04 7.19 6.75 3hd3B1 PHE 39 H 0.36 0.50 -0.04 -0.55 8.34 8.60 3hd3B1 PHE 39 HA -0.07 0.24 0.53 -0.75 4.62 4.57 3hd3B1 PHE 39 HB2 0.10 -0.12 0.16 -0.04 3.15 3.25 3hd3B1 PHE 39 HB3 0.04 0.14 0.28 -0.04 3.06 3.48 3hd3B1 PHE 39 HD2 0.03 -0.02 0.02 -0.04 7.28 7.27 3hd3B1 PHE 39 HE2 0.08 -0.03 -0.01 -0.04 7.38 7.37 3hd3B1 PHE 39 HZ 0.06 -0.05 -0.02 -0.04 7.32 7.27 3hd3B1 LEU 40 H 0.07 0.52 -0.17 -0.55 8.37 8.24 3hd3B1 LEU 40 HA -0.28 0.01 0.33 -0.75 4.35 3.65 3hd3B1 LEU 40 HB2 -0.11 0.08 0.16 -0.04 1.64 1.73 3hd3B1 LEU 40 HB3 -0.18 -0.02 0.10 -0.04 1.64 1.49 3hd3B1 LEU 40 HG 0.10 0.10 0.11 -0.04 1.64 1.91 3hd3B1 LEU 40 HD13 -0.74 -0.02 -0.09 -0.04 0.93 0.03 3hd3B1 LEU 40 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 3hd3B1 ALA 41 H -0.18 0.36 -0.44 -0.55 8.40 7.58 3hd3B1 ALA 41 HA -0.20 0.07 0.75 -0.75 4.34 4.21 3hd3B1 ALA 41 HB3 -0.15 -0.00 0.13 -0.04 1.41 1.35 3hd3B1 GLY 42 H -0.48 0.58 -0.17 -0.55 8.43 7.82 3hd3B1 GLY 42 HA2 -0.44 -0.02 0.27 -0.51 4.01 3.31 3hd3B1 GLY 42 HA3 -0.47 0.04 0.68 -0.51 4.01 3.75 3hd3B1 HIS 43 H -0.48 0.40 0.27 -0.55 8.41 8.05 3hd3B1 HIS 43 HA -0.22 0.13 0.88 -0.75 4.63 4.67 3hd3B1 HIS 43 HB2 -1.17 0.05 -0.13 -0.04 3.26 1.97 3hd3B1 HIS 43 HB3 -0.23 -0.00 0.04 -0.04 3.20 2.97 3hd3B1 HIS 43 HD2 -1.58 0.18 -0.07 -0.04 6.97 5.46 3hd3B1 HIS 43 HE1 -0.19 -0.07 -0.04 -0.04 7.75 7.40 3hd3B1 PRO 44 HA 0.23 0.02 0.51 -0.51 4.44 4.68 3hd3B1 PRO 44 HB2 0.19 0.01 0.02 -0.04 2.28 2.45 3hd3B1 PRO 44 HB3 0.14 -0.01 0.11 -0.04 2.02 2.22 3hd3B1 PRO 44 HG2 0.12 -0.00 0.08 -0.04 2.03 2.19 3hd3B1 PRO 44 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 3hd3B1 PRO 44 HD2 0.21 0.08 0.19 -0.04 3.68 4.13 3hd3B1 PRO 44 HD3 0.07 0.17 0.19 -0.04 3.65 4.04 3hd3B1 LEU 45 H 0.31 0.08 0.20 -0.55 8.37 8.41 3hd3B1 LEU 45 HA 0.31 0.10 0.49 -0.75 4.35 4.50 3hd3B1 LEU 45 HB2 -0.13 0.21 0.18 -0.04 1.64 1.86 3hd3B1 LEU 45 HB3 0.04 -0.10 0.11 -0.04 1.64 1.66 3hd3B1 LEU 45 HG 0.05 -0.11 -0.31 -0.04 1.64 1.22 3hd3B1 LEU 45 HD13 -0.02 0.00 -0.17 -0.04 0.93 0.70 3hd3B1 LEU 45 HD23 -0.10 0.03 -0.34 -0.04 0.89 0.44 3hd3B1 THR 46 H 0.24 0.26 0.17 -0.55 8.28 8.40 3hd3B1 THR 46 HA 0.12 0.08 0.85 -0.75 4.39 4.68 3hd3B1 THR 46 HB 0.17 0.02 0.04 -0.04 4.32 4.50 3hd3B1 THR 46 HG23 0.05 -0.00 -0.07 -0.04 1.22 1.15 3hd3B1 ASN 47 H 0.06 0.14 0.14 -0.55 8.53 8.33 3hd3B1 ASN 47 HA 0.03 0.09 0.74 -0.75 4.76 4.87 3hd3B1 ASN 47 HB2 0.04 -0.05 0.19 -0.04 2.88 3.01 3hd3B1 ASN 47 HB3 0.02 0.01 0.01 -0.04 2.79 2.79 3hd3B1 ASN 47 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 3hd3B1 ASN 47 HD22 0.04 -0.02 0.04 -0.04 7.74 7.76 3hd3B1 LEU 48 H -0.02 0.17 0.20 -0.55 8.37 8.17 3hd3B1 LEU 48 HA -0.04 0.16 0.83 -0.75 4.35 4.55 3hd3B1 LEU 48 HB2 -0.06 -0.01 -0.01 -0.04 1.64 1.52 3hd3B1 LEU 48 HB3 -0.09 -0.00 -0.00 -0.04 1.64 1.50 3hd3B1 LEU 48 HG -0.04 0.17 -0.29 -0.04 1.64 1.45 3hd3B1 LEU 48 HD13 -0.11 0.01 -0.20 -0.04 0.93 0.59 3hd3B1 LEU 48 HD23 -0.19 0.05 -0.34 -0.04 0.89 0.37 3hd3B1 ALA 49 H -0.07 0.43 0.04 -0.55 8.40 8.24 3hd3B1 ALA 49 HA -0.11 0.09 0.43 -0.75 4.34 3.99 3hd3B1 ALA 49 HB3 -0.06 0.06 -0.16 -0.04 1.41 1.22 3hd3B1 GLU 50 H -0.34 0.29 0.19 -0.55 8.60 8.20 3hd3B1 GLU 50 HA -0.48 0.08 0.45 -0.75 4.29 3.60 3hd3B1 GLU 50 HB2 -0.76 0.02 0.08 -0.04 2.09 1.38 3hd3B1 GLU 50 HB3 -0.82 -0.03 -0.08 -0.04 1.99 1.02 3hd3B1 GLU 50 HG2 -3.04 -0.03 -0.15 -0.04 2.34 -0.91 3hd3B1 GLU 50 HG3 -0.92 0.08 -0.33 -0.04 2.34 1.13 3hd3B1 GLN 51 H -0.19 0.20 -0.28 -0.55 8.47 7.65 3hd3B1 GLN 51 HA -0.17 -0.04 0.32 -0.75 4.36 3.71 3hd3B1 GLN 51 HB2 -0.02 -0.10 -0.04 -0.04 2.15 1.95 3hd3B1 GLN 51 HB3 -0.45 0.21 -0.17 -0.04 2.02 1.57 3hd3B1 GLN 51 HG2 0.05 0.24 0.00 -0.04 2.40 2.64 3hd3B1 GLN 51 HG3 -0.17 0.04 -0.05 -0.04 2.39 2.17 3hd3B1 GLN 51 HE21 -0.12 -0.01 -0.01 -0.04 6.97 6.79 3hd3B1 GLN 51 HE22 -0.07 0.13 -0.00 -0.04 7.69 7.71 3hd3B1 MET 52 H -0.53 0.29 -0.42 -0.55 8.47 7.26 3hd3B1 MET 52 HA -0.69 0.12 0.36 -0.75 4.52 3.55 3hd3B1 MET 52 HB2 -0.15 -0.01 0.09 -0.04 2.15 2.03 3hd3B1 MET 52 HB3 -0.18 0.11 0.13 -0.04 2.03 2.05 3hd3B1 MET 52 HG2 0.08 -0.03 -0.31 -0.04 2.63 2.33 3hd3B1 MET 52 HG3 0.37 0.07 -0.01 -0.04 2.56 2.95 3hd3B1 MET 52 HE3 0.07 0.01 -0.01 -0.04 2.10 2.14 3hd3B1 LEU 53 H -0.32 0.23 -0.15 -0.55 8.37 7.59 3hd3B1 LEU 53 HA -0.47 0.06 0.52 -0.75 4.35 3.71 3hd3B1 LEU 53 HB2 -0.47 0.05 0.16 -0.04 1.64 1.33 3hd3B1 LEU 53 HB3 -0.18 -0.06 -0.01 -0.04 1.64 1.36 3hd3B1 LEU 53 HG -0.16 0.04 0.02 -0.04 1.64 1.51 3hd3B1 LEU 53 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 3hd3B1 LEU 53 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3hd3B1 VAL 54 H -0.32 0.43 -0.07 -0.55 8.24 7.74 3hd3B1 VAL 54 HA 0.05 -0.05 0.21 -0.75 4.13 3.59 3hd3B1 VAL 54 HB -0.13 0.02 0.07 -0.04 2.12 2.04 3hd3B1 VAL 54 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.74 3hd3B1 VAL 54 HG23 -0.27 0.01 -0.05 -0.04 0.95 0.59 3hd3B1 SER 55 H -0.18 0.56 -0.20 -0.55 8.46 8.10 3hd3B1 SER 55 HA -0.03 0.10 0.53 -0.75 4.49 4.33 3hd3B1 SER 55 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.92 3hd3B1 SER 55 HB3 0.06 -0.04 -0.27 -0.04 3.93 3.64 3hd3B1 CYS 56 H -0.26 0.34 -0.19 -0.55 8.50 7.84 3hd3B1 CYS 56 HA -0.04 0.19 0.89 -0.75 4.58 4.86 3hd3B1 CYS 56 HB2 -0.27 0.12 0.04 -0.04 2.97 2.81 3hd3B1 CYS 56 HB3 0.27 -0.05 0.01 -0.04 2.97 3.15 3hd3B1 ASP 57 H -0.66 0.40 0.07 -0.55 8.40 7.67 3hd3B1 ASP 57 HA -1.85 0.03 0.68 -0.75 4.63 2.74 3hd3B1 ASP 57 HB2 -1.30 -0.01 0.12 -0.04 2.71 1.48 3hd3B1 ASP 57 HB3 -0.38 0.26 0.25 -0.04 2.70 2.79 3hd3B1 LYS 58 H -0.13 0.22 0.13 -0.55 8.42 8.09 3hd3B1 LYS 58 HA -0.10 0.27 0.57 -0.75 4.32 4.31 3hd3B1 LYS 58 HB2 0.04 -0.05 0.01 -0.04 1.87 1.83 3hd3B1 LYS 58 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 3hd3B1 LYS 58 HG2 0.01 0.18 -0.08 -0.04 1.46 1.54 3hd3B1 LYS 58 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 3hd3B1 LYS 58 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 3hd3B1 LYS 58 HD3 -0.06 0.04 -0.43 -0.04 1.68 1.18 3hd3B1 LYS 58 HE2 0.01 0.07 0.06 -0.04 2.99 3.09 3hd3B1 LYS 58 HE3 0.02 -0.09 0.02 -0.04 2.99 2.89 3hd3B1 THR 59 H -0.08 -0.07 -0.21 -0.55 8.28 7.37 3hd3B1 THR 59 HA -0.04 0.14 0.67 -0.75 4.39 4.40 3hd3B1 THR 59 HB -0.02 -0.11 0.04 -0.04 4.32 4.18 3hd3B1 THR 59 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.00 3hd3B1 ASP 60 H -0.25 -0.05 -0.18 -0.55 8.40 7.37 3hd3B1 ASP 60 HA -0.42 0.10 0.58 -0.75 4.63 4.14 3hd3B1 ASP 60 HB2 -0.67 0.12 0.03 -0.04 2.71 2.14 3hd3B1 ASP 60 HB3 -1.56 -0.04 0.16 -0.04 2.70 1.22 3hd3B1 SER 61 H -0.52 0.48 0.23 -0.55 8.46 8.11 3hd3B1 SER 61 HA -0.10 0.29 0.83 -0.75 4.49 4.76 3hd3B1 SER 61 HB2 -0.17 0.12 -0.10 -0.04 3.95 3.76 3hd3B1 SER 61 HB3 -0.07 -0.08 0.09 -0.04 3.93 3.82 3hd3B1 GLY 62 H 0.15 0.13 -0.17 -0.55 8.43 8.00 3hd3B1 GLY 62 HA2 0.36 0.04 0.29 -0.51 4.01 4.19 3hd3B1 GLY 62 HA3 0.12 0.10 0.29 -0.51 4.01 4.01 3hd3B1 CYS 63 H 0.09 0.24 0.15 -0.55 8.50 8.43 3hd3B1 CYS 63 HA 0.16 -0.07 0.21 -0.75 4.58 4.12 3hd3B1 CYS 63 HB2 0.04 0.19 0.12 -0.04 2.97 3.27 3hd3B1 CYS 63 HB3 0.05 -0.12 0.25 -0.04 2.97 3.10 3hd3B1 SER 64 H 0.08 0.61 -0.25 -0.55 8.46 8.35 3hd3B1 SER 64 HA 0.03 0.11 0.89 -0.75 4.49 4.77 3hd3B1 SER 64 HB2 -0.01 0.19 0.13 -0.04 3.95 4.21 3hd3B1 SER 64 HB3 -0.02 -0.05 0.18 -0.04 3.93 3.99 3hd3B1 GLY 65 H 0.19 0.35 -0.40 -0.55 8.43 8.02 3hd3B1 GLY 65 HA2 0.12 0.04 0.30 -0.51 4.01 3.97 3hd3B1 GLY 65 HA3 -0.07 0.20 0.79 -0.51 4.01 4.42 3hd3B1 GLY 66 H -0.40 0.29 0.18 -0.55 8.43 7.95 3hd3B1 GLY 66 HA2 -0.76 0.14 0.38 -0.51 4.01 3.26 3hd3B1 GLY 66 HA3 -2.25 0.01 0.31 -0.51 4.01 1.58 3hd3B1 LEU 67 H -0.53 0.23 0.10 -0.55 8.37 7.62 3hd3B1 LEU 67 HA -0.12 0.24 0.94 -0.75 4.35 4.66 3hd3B1 LEU 67 HB2 -0.17 -0.10 0.06 -0.04 1.64 1.39 3hd3B1 LEU 67 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.50 3hd3B1 LEU 67 HG -0.20 -0.01 -0.21 -0.04 1.64 1.18 3hd3B1 LEU 67 HD13 -0.09 0.03 -0.05 -0.04 0.93 0.77 3hd3B1 LEU 67 HD23 -0.11 0.07 -0.13 -0.04 0.89 0.68 3hd3B1 MET 68 H -0.06 0.26 0.09 -0.55 8.47 8.21 3hd3B1 MET 68 HA -0.19 0.10 0.35 -0.75 4.52 4.03 3hd3B1 MET 68 HB2 -0.11 0.04 0.05 -0.04 2.15 2.09 3hd3B1 MET 68 HB3 -0.40 0.06 -0.05 -0.04 2.03 1.61 3hd3B1 MET 68 HG2 -0.08 0.06 -0.09 -0.04 2.63 2.49 3hd3B1 MET 68 HG3 -0.08 0.19 0.08 -0.04 2.56 2.71 3hd3B1 MET 68 HE3 -0.06 0.05 -0.21 -0.04 2.10 1.84 3hd3B1 ASN 69 H -0.12 0.11 -0.21 -0.55 8.53 7.77 3hd3B1 ASN 69 HA -0.16 0.11 0.24 -0.75 4.76 4.20 3hd3B1 ASN 69 HB2 -0.04 -0.03 -0.01 -0.04 2.88 2.76 3hd3B1 ASN 69 HB3 0.00 0.08 -0.08 -0.04 2.79 2.75 3hd3B1 ASN 69 HD21 0.05 0.09 -0.10 -0.04 7.03 7.03 3hd3B1 ASN 69 HD22 0.03 0.01 -0.06 -0.04 7.74 7.67 3hd3B1 ASN 70 H -0.13 0.05 -0.32 -0.55 8.53 7.57 3hd3B1 ASN 70 HA -0.03 0.11 0.39 -0.75 4.76 4.48 3hd3B1 ASN 70 HB2 -0.19 0.01 0.06 -0.04 2.88 2.72 3hd3B1 ASN 70 HB3 -0.09 -0.00 -0.09 -0.04 2.79 2.56 3hd3B1 ASN 70 HD21 -0.12 0.10 -0.07 -0.04 7.03 6.89 3hd3B1 ASN 70 HD22 -0.22 -0.07 -0.08 -0.04 7.74 7.32 3hd3B1 ALA 71 H -0.14 0.44 -0.25 -0.55 8.40 7.91 3hd3B1 ALA 71 HA 0.13 0.01 0.46 -0.75 4.34 4.19 3hd3B1 ALA 71 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 3hd3B1 PHE 72 H -0.39 0.54 -0.08 -0.55 8.34 7.87 3hd3B1 PHE 72 HA 0.02 0.05 0.35 -0.75 4.62 4.28 3hd3B1 PHE 72 HB2 -0.59 0.08 0.01 -0.04 3.15 2.61 3hd3B1 PHE 72 HB3 -0.07 0.02 -0.13 -0.04 3.06 2.83 3hd3B1 PHE 72 HD2 -0.16 -0.01 -0.14 -0.04 7.28 6.94 3hd3B1 PHE 72 HE2 -0.02 0.08 -0.14 -0.04 7.38 7.26 3hd3B1 PHE 72 HZ -0.01 0.05 -0.01 -0.04 7.32 7.31 3hd3B1 GLU 73 H 0.01 0.46 -0.28 -0.55 8.60 8.24 3hd3B1 GLU 73 HA 0.14 0.04 0.43 -0.75 4.29 4.15 3hd3B1 GLU 73 HB2 0.11 0.03 0.07 -0.04 2.09 2.26 3hd3B1 GLU 73 HB3 0.07 0.08 0.14 -0.04 1.99 2.24 3hd3B1 GLU 73 HG2 0.07 -0.01 -0.24 -0.04 2.34 2.13 3hd3B1 GLU 73 HG3 0.09 -0.00 0.00 -0.04 2.34 2.39 3hd3B1 TRP 74 H 0.24 0.61 -0.12 -0.55 7.97 8.15 3hd3B1 TRP 74 HA 0.01 0.01 0.47 -0.75 4.62 4.36 3hd3B1 TRP 74 HB2 -0.01 -0.03 0.14 -0.04 3.23 3.29 3hd3B1 TRP 74 HB3 0.01 0.08 0.17 -0.04 3.23 3.45 3hd3B1 TRP 74 HD1 0.00 -0.03 0.07 -0.04 7.22 7.22 3hd3B1 TRP 74 HE1 0.02 0.12 0.06 -0.04 10.20 10.36 3hd3B1 TRP 74 HE3 -0.00 0.03 -0.21 -0.04 7.59 7.37 3hd3B1 TRP 74 HZ2 0.05 0.10 -0.17 -0.04 7.44 7.38 3hd3B1 TRP 74 HZ3 -0.05 0.01 -0.14 -0.04 7.13 6.91 3hd3B1 TRP 74 HH2 0.05 0.03 -0.13 -0.04 7.19 7.10 3hd3B1 ILE 75 H 0.26 0.55 -0.21 -0.55 8.25 8.31 3hd3B1 ILE 75 HA -0.27 0.06 0.25 -0.75 4.18 3.46 3hd3B1 ILE 75 HB 0.13 0.07 0.07 -0.04 1.89 2.13 3hd3B1 ILE 75 HG12 0.26 0.06 -0.05 -0.04 1.49 1.71 3hd3B1 ILE 75 HG13 0.47 0.03 0.01 -0.04 1.21 1.68 3hd3B1 ILE 75 HG23 -0.03 0.04 -0.38 -0.04 0.93 0.52 3hd3B1 ILE 75 HD13 0.16 -0.04 -0.16 -0.04 0.88 0.80 3hd3B1 VAL 76 H 0.00 0.42 -0.29 -0.55 8.24 7.81 3hd3B1 VAL 76 HA -0.07 0.01 0.30 -0.75 4.13 3.62 3hd3B1 VAL 76 HB 0.04 0.03 0.07 -0.04 2.12 2.22 3hd3B1 VAL 76 HG13 -0.00 0.03 -0.16 -0.04 0.97 0.79 3hd3B1 VAL 76 HG23 0.05 0.03 -0.26 -0.04 0.95 0.73 3hd3B1 GLN 77 H -0.11 0.67 -0.00 -0.55 8.47 8.48 3hd3B1 GLN 77 HA -0.08 0.11 0.37 -0.75 4.36 4.01 3hd3B1 GLN 77 HB2 -0.07 0.01 0.04 -0.04 2.15 2.09 3hd3B1 GLN 77 HB3 -0.05 -0.04 0.06 -0.04 2.02 1.95 3hd3B1 GLN 77 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 3hd3B1 GLN 77 HG3 0.01 0.11 0.10 -0.04 2.39 2.57 3hd3B1 GLN 77 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.91 3hd3B1 GLN 77 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 3hd3B1 GLU 78 H -0.46 0.47 -0.02 -0.55 8.60 8.04 3hd3B1 GLU 78 HA -0.25 0.21 1.06 -0.75 4.29 4.56 3hd3B1 GLU 78 HB2 -1.52 0.07 0.07 -0.04 2.09 0.67 3hd3B1 GLU 78 HB3 -0.33 -0.02 0.10 -0.04 1.99 1.70 3hd3B1 GLU 78 HG2 -0.22 -0.07 -0.09 -0.04 2.34 1.92 3hd3B1 GLU 78 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.23 3hd3B1 ASN 79 H -0.59 0.35 -0.06 -0.55 8.53 7.67 3hd3B1 ASN 79 HA -0.32 0.25 1.05 -0.75 4.76 4.99 3hd3B1 ASN 79 HB2 -1.49 -0.07 -0.06 -0.04 2.88 1.23 3hd3B1 ASN 79 HB3 -0.46 0.06 0.19 -0.04 2.79 2.54 3hd3B1 ASN 79 HD21 -0.28 -0.10 -0.04 -0.04 7.03 6.58 3hd3B1 ASN 79 HD22 -0.24 0.46 0.11 -0.04 7.74 8.03 3hd3B1 ASN 80 H -0.20 0.18 -0.25 -0.55 8.53 7.71 3hd3B1 ASN 80 HA -0.10 0.10 0.32 -0.75 4.76 4.33 3hd3B1 ASN 80 HB2 -0.08 0.11 -0.19 -0.04 2.88 2.67 3hd3B1 ASN 80 HB3 -0.06 -0.02 0.19 -0.04 2.79 2.87 3hd3B1 ASN 80 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 3hd3B1 ASN 80 HD22 -0.04 0.01 -0.20 -0.04 7.74 7.47 3hd3B1 GLY 81 H -0.16 0.42 -0.22 -0.55 8.43 7.92 3hd3B1 GLY 81 HA2 -0.07 -0.10 0.07 -0.51 4.01 3.40 3hd3B1 GLY 81 HA3 -0.06 0.18 0.50 -0.51 4.01 4.13 3hd3B1 ALA 82 H -0.18 0.61 -0.28 -0.55 8.40 8.01 3hd3B1 ALA 82 HA -0.20 0.15 0.47 -0.75 4.34 4.00 3hd3B1 ALA 82 HB3 -0.25 -0.00 0.02 -0.04 1.41 1.14 3hd3B1 VAL 83 H -0.29 0.65 0.35 -0.55 8.24 8.39 3hd3B1 VAL 83 HA -0.23 0.07 0.78 -0.75 4.13 3.99 3hd3B1 VAL 83 HB -0.22 0.00 0.05 -0.04 2.12 1.90 3hd3B1 VAL 83 HG13 -0.10 0.00 -0.08 -0.04 0.97 0.75 3hd3B1 VAL 83 HG23 -0.06 0.03 -0.24 -0.04 0.95 0.64 3hd3B1 TYR 84 H -0.18 0.13 0.10 -0.55 8.29 7.79 3hd3B1 TYR 84 HA -0.02 0.17 0.58 -0.75 4.56 4.53 3hd3B1 TYR 84 HB2 0.02 -0.07 0.03 -0.04 3.06 3.01 3hd3B1 TYR 84 HB3 0.07 0.04 0.05 -0.04 2.98 3.09 3hd3B1 TYR 84 HD2 0.10 -0.01 -0.32 -0.04 7.15 6.87 3hd3B1 TYR 84 HE2 0.16 0.03 -0.14 -0.04 6.85 6.86 3hd3B1 THR 85 H 0.15 0.53 0.29 -0.55 8.28 8.70 3hd3B1 THR 85 HA 0.01 0.21 0.62 -0.75 4.39 4.47 3hd3B1 THR 85 HB 0.04 -0.01 0.12 -0.04 4.32 4.43 3hd3B1 THR 85 HG23 0.02 0.06 -0.07 -0.04 1.22 1.19 3hd3B1 GLU 86 H 0.02 0.65 0.03 -0.55 8.60 8.75 3hd3B1 GLU 86 HA 0.04 0.08 0.21 -0.75 4.29 3.86 3hd3B1 GLU 86 HB2 -0.00 0.11 -0.36 -0.04 2.09 1.80 3hd3B1 GLU 86 HB3 0.03 0.00 -0.12 -0.04 1.99 1.86 3hd3B1 GLU 86 HG2 0.05 0.03 -0.21 -0.04 2.34 2.17 3hd3B1 GLU 86 HG3 0.02 -0.08 -0.03 -0.04 2.34 2.22 3hd3B1 ASP 87 H 0.05 0.14 -0.16 -0.55 8.40 7.88 3hd3B1 ASP 87 HA 0.06 0.08 0.39 -0.75 4.63 4.40 3hd3B1 ASP 87 HB2 0.05 -0.02 0.03 -0.04 2.71 2.73 3hd3B1 ASP 87 HB3 0.04 0.07 -0.01 -0.04 2.70 2.76 3hd3B1 SER 88 H 0.08 0.06 -0.45 -0.55 8.46 7.60 3hd3B1 SER 88 HA 0.06 0.21 0.64 -0.75 4.49 4.65 3hd3B1 SER 88 HB2 0.06 0.16 0.20 -0.04 3.95 4.33 3hd3B1 SER 88 HB3 0.06 -0.04 0.05 -0.04 3.93 3.96 3hd3B1 TYR 89 H 0.14 0.22 -0.55 -0.55 8.29 7.56 3hd3B1 TYR 89 HA 0.02 0.20 0.62 -0.75 4.56 4.64 3hd3B1 TYR 89 HB2 -0.32 -0.03 -0.25 -0.04 3.06 2.42 3hd3B1 TYR 89 HB3 -0.10 -0.18 0.06 -0.04 2.98 2.71 3hd3B1 TYR 89 HD2 -0.36 0.05 -0.16 -0.04 7.15 6.63 3hd3B1 TYR 89 HE2 -0.07 0.06 -0.06 -0.04 6.85 6.74 3hd3B1 PRO 90 HA 0.11 0.02 0.26 -0.51 4.44 4.32 3hd3B1 PRO 90 HB2 0.09 0.04 -0.08 -0.04 2.28 2.28 3hd3B1 PRO 90 HB3 0.08 0.00 0.06 -0.04 2.02 2.13 3hd3B1 PRO 90 HG2 0.07 -0.00 -0.01 -0.04 2.03 2.05 3hd3B1 PRO 90 HG3 0.06 0.09 0.02 -0.04 2.03 2.16 3hd3B1 PRO 90 HD2 0.11 0.11 -0.03 -0.04 3.68 3.84 3hd3B1 PRO 90 HD3 0.10 0.23 -0.32 -0.04 3.65 3.62 3hd3B1 TYR 91 H 0.19 0.10 0.16 -0.55 8.29 8.19 3hd3B1 TYR 91 HA -0.03 -0.04 0.59 -0.75 4.56 4.33 3hd3B1 TYR 91 HB2 0.01 -0.04 0.16 -0.04 3.06 3.15 3hd3B1 TYR 91 HB3 0.05 0.07 0.17 -0.04 2.98 3.24 3hd3B1 TYR 91 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 3hd3B1 TYR 91 HE2 0.02 0.08 -0.15 -0.04 6.85 6.76 3hd3B1 ALA 92 H -0.33 0.03 0.25 -0.55 8.40 7.81 3hd3B1 ALA 92 HA -0.13 0.20 0.80 -0.75 4.34 4.47 3hd3B1 ALA 92 HB3 -0.06 0.05 0.04 -0.04 1.41 1.39 3hd3B1 SER 93 H -0.97 -0.04 0.10 -0.55 8.46 7.00 3hd3B1 SER 93 HA -0.20 0.51 0.54 -0.75 4.49 4.58 3hd3B1 SER 93 HB2 -0.37 -0.06 -0.00 -0.04 3.95 3.48 3hd3B1 SER 93 HB3 -0.11 -0.03 -0.03 -0.04 3.93 3.72 3hd3B1 GLY 94 H -0.48 0.09 -0.49 -0.55 8.43 7.00 3hd3B1 GLY 94 HA2 0.11 0.21 0.25 -0.51 4.01 4.07 3hd3B1 GLY 94 HA3 0.04 0.05 0.18 -0.51 4.01 3.77 3hd3B1 GLU 95 H -0.07 0.16 -0.40 -0.55 8.60 7.75 3hd3B1 GLU 95 HA -0.02 0.14 0.92 -0.75 4.29 4.58 3hd3B1 GLU 95 HB2 -0.03 0.01 0.05 -0.04 2.09 2.07 3hd3B1 GLU 95 HB3 -0.02 0.02 0.18 -0.04 1.99 2.12 3hd3B1 GLU 95 HG2 -0.02 -0.07 -0.18 -0.04 2.34 2.02 3hd3B1 GLU 95 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 3hd3B1 GLY 96 H -0.05 0.56 0.00 -0.55 8.43 8.40 3hd3B1 GLY 96 HA2 -0.01 -0.08 0.42 -0.51 4.01 3.84 3hd3B1 GLY 96 HA3 -0.02 0.17 0.66 -0.51 4.01 4.31 3hd3B1 ILE 97 H -0.05 0.07 -0.03 -0.55 8.25 7.69 3hd3B1 ILE 97 HA -0.02 0.18 0.89 -0.75 4.18 4.48 3hd3B1 ILE 97 HB -0.02 0.04 -0.06 -0.04 1.89 1.81 3hd3B1 ILE 97 HG12 -0.02 0.02 -0.49 -0.04 1.49 0.95 3hd3B1 ILE 97 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.15 3hd3B1 ILE 97 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.78 3hd3B1 ILE 97 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.73 3hd3B1 SER 98 H -0.02 0.24 0.10 -0.55 8.46 8.23 3hd3B1 SER 98 HA -0.06 0.14 0.81 -0.75 4.49 4.63 3hd3B1 SER 98 HB2 -0.01 0.05 0.02 -0.04 3.95 3.97 3hd3B1 SER 98 HB3 -0.03 0.09 -0.14 -0.04 3.93 3.81 3hd3B1 PRO 99 HA 0.00 0.12 0.54 -0.51 4.44 4.59 3hd3B1 PRO 99 HB2 0.05 0.13 -0.05 -0.04 2.28 2.36 3hd3B1 PRO 99 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 3hd3B1 PRO 99 HG2 0.02 0.02 0.02 -0.04 2.03 2.04 3hd3B1 PRO 99 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 3hd3B1 PRO 99 HD2 -0.02 0.01 0.12 -0.04 3.68 3.75 3hd3B1 PRO 99 HD3 -0.06 0.19 0.10 -0.04 3.65 3.85 3hd3B1 PRO 100 HA 0.03 0.06 0.53 -0.51 4.44 4.54 3hd3B1 PRO 100 HB2 0.03 0.06 -0.09 -0.04 2.28 2.24 3hd3B1 PRO 100 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 3hd3B1 PRO 100 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 3hd3B1 PRO 100 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 3hd3B1 PRO 100 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 3hd3B1 PRO 100 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 3hd3B1 CYS 101 H 0.06 0.14 0.13 -0.55 8.50 8.28 3hd3B1 CYS 101 HA 0.18 -0.01 0.25 -0.75 4.58 4.25 3hd3B1 CYS 101 HB2 0.08 0.27 -0.06 -0.04 2.97 3.21 3hd3B1 CYS 101 HB3 0.10 -0.06 0.06 -0.04 2.97 3.03 3hd3B1 THR 102 H 0.23 0.19 0.12 -0.55 8.28 8.27 3hd3B1 THR 102 HA 0.03 0.11 0.85 -0.75 4.39 4.63 3hd3B1 THR 102 HB -0.14 -0.00 0.05 -0.04 4.32 4.19 3hd3B1 THR 102 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.12 3hd3B1 THR 103 H 0.02 0.13 0.10 -0.55 8.28 7.98 3hd3B1 THR 103 HA 0.16 0.20 0.76 -0.75 4.39 4.75 3hd3B1 THR 103 HB 0.08 0.01 0.08 -0.04 4.32 4.45 3hd3B1 THR 103 HG23 0.13 0.02 -0.09 -0.04 1.22 1.23 3hd3B1 SER 104 H -0.15 0.04 -0.01 -0.55 8.46 7.79 3hd3B1 SER 104 HA -0.16 0.17 0.73 -0.75 4.49 4.48 3hd3B1 SER 104 HB2 -0.13 0.01 0.06 -0.04 3.95 3.85 3hd3B1 SER 104 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.80 3hd3B1 GLY 105 H -0.22 0.16 0.17 -0.55 8.43 7.99 3hd3B1 GLY 105 HA2 -0.20 0.00 0.32 -0.51 4.01 3.62 3hd3B1 GLY 105 HA3 -0.34 0.09 0.22 -0.51 4.01 3.46 3hd3B1 HIS 106 H -0.39 0.04 -0.24 -0.55 8.41 7.27 3hd3B1 HIS 106 HA -0.20 0.27 0.87 -0.75 4.63 4.82 3hd3B1 HIS 106 HB2 -1.10 -0.00 -0.14 -0.04 3.26 1.97 3hd3B1 HIS 106 HB3 -0.66 -0.11 -0.03 -0.04 3.20 2.35 3hd3B1 HIS 106 HD2 -0.53 0.02 -0.28 -0.04 6.97 6.13 3hd3B1 HIS 106 HE1 -0.98 -0.06 -0.00 -0.04 7.75 6.67 3hd3B1 THR 107 H 0.09 0.14 0.13 -0.55 8.28 8.09 3hd3B1 THR 107 HA 0.08 0.19 0.82 -0.75 4.39 4.73 3hd3B1 THR 107 HB 0.07 -0.13 0.07 -0.04 4.32 4.29 3hd3B1 THR 107 HG23 0.05 0.04 -0.16 -0.04 1.22 1.11 3hd3B1 VAL 108 H 0.12 0.19 0.06 -0.55 8.24 8.06 3hd3B1 VAL 108 HA 0.08 0.02 0.54 -0.75 4.13 4.01 3hd3B1 VAL 108 HB -0.00 0.01 0.09 -0.04 2.12 2.18 3hd3B1 VAL 108 HG13 -0.19 -0.00 -0.16 -0.04 0.97 0.59 3hd3B1 VAL 108 HG23 0.07 0.01 -0.06 -0.04 0.95 0.92 3hd3B1 GLY 109 H -0.12 0.49 0.40 -0.55 8.43 8.65 3hd3B1 GLY 109 HA2 -0.14 0.12 0.70 -0.51 4.01 4.18 3hd3B1 GLY 109 HA3 -0.18 -0.07 0.20 -0.51 4.01 3.45 3hd3B1 ALA 110 H -0.49 0.36 0.25 -0.55 8.40 7.97 3hd3B1 ALA 110 HA -2.74 0.16 0.54 -0.75 4.34 1.55 3hd3B1 ALA 110 HB3 -0.83 0.01 -0.10 -0.04 1.41 0.45 3hd3B1 THR 111 H -0.60 0.28 0.14 -0.55 8.28 7.56 3hd3B1 THR 111 HA -0.16 0.37 0.84 -0.75 4.39 4.69 3hd3B1 THR 111 HB 0.07 -0.05 0.03 -0.04 4.32 4.33 3hd3B1 THR 111 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 3hd3B1 ILE 112 H -0.03 0.60 0.26 -0.55 8.25 8.53 3hd3B1 ILE 112 HA 0.09 0.19 1.03 -0.75 4.18 4.74 3hd3B1 ILE 112 HB 0.03 0.04 0.21 -0.04 1.89 2.13 3hd3B1 ILE 112 HG12 0.02 0.08 -0.02 -0.04 1.49 1.53 3hd3B1 ILE 112 HG13 0.03 -0.02 -0.13 -0.04 1.21 1.05 3hd3B1 ILE 112 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.69 3hd3B1 ILE 112 HD13 0.11 -0.00 -0.01 -0.04 0.88 0.93 3hd3B1 THR 113 H 0.04 0.62 0.36 -0.55 8.28 8.76 3hd3B1 THR 113 HA 0.02 0.22 0.93 -0.75 4.39 4.81 3hd3B1 THR 113 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 3hd3B1 THR 113 HG23 0.04 0.01 -0.10 -0.04 1.22 1.12 3hd3B1 GLY 114 H 0.03 0.26 0.23 -0.55 8.43 8.40 3hd3B1 GLY 114 HA2 0.08 0.06 0.32 -0.51 4.01 3.96 3hd3B1 GLY 114 HA3 0.01 0.12 0.43 -0.51 4.01 4.06 3hd3B1 HIS 115 H -0.13 0.32 0.19 -0.55 8.41 8.25 3hd3B1 HIS 115 HA -0.17 0.17 0.64 -0.75 4.63 4.51 3hd3B1 HIS 115 HB2 -0.39 0.07 -0.09 -0.04 3.26 2.82 3hd3B1 HIS 115 HB3 -0.23 -0.02 -0.19 -0.04 3.20 2.71 3hd3B1 HIS 115 HD2 0.07 0.05 -0.36 -0.04 6.97 6.68 3hd3B1 HIS 115 HE1 0.07 0.01 -0.08 -0.04 7.75 7.71 3hd3B1 VAL 116 H -0.09 0.76 0.31 -0.55 8.24 8.66 3hd3B1 VAL 116 HA -0.16 0.15 0.88 -0.75 4.13 4.24 3hd3B1 VAL 116 HB -0.14 0.04 -0.05 -0.04 2.12 1.93 3hd3B1 VAL 116 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 3hd3B1 VAL 116 HG23 -0.26 0.03 -0.05 -0.04 0.95 0.62 3hd3B1 GLU 117 H -0.11 0.22 0.12 -0.55 8.60 8.29 3hd3B1 GLU 117 HA -0.05 0.13 0.93 -0.75 4.29 4.55 3hd3B1 GLU 117 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.14 3hd3B1 GLU 117 HB3 -0.01 0.08 0.06 -0.04 1.99 2.07 3hd3B1 GLU 117 HG2 0.11 -0.01 -0.06 -0.04 2.34 2.34 3hd3B1 GLU 117 HG3 0.17 -0.06 -0.34 -0.04 2.34 2.06 3hd3B1 LEU 118 H -0.17 0.52 0.24 -0.55 8.37 8.41 3hd3B1 LEU 118 HA -0.18 0.12 0.63 -0.75 4.35 4.16 3hd3B1 LEU 118 HB2 -0.20 -0.01 -0.03 -0.04 1.64 1.37 3hd3B1 LEU 118 HB3 -0.18 0.01 0.03 -0.04 1.64 1.45 3hd3B1 LEU 118 HG -0.56 -0.04 -0.20 -0.04 1.64 0.81 3hd3B1 LEU 118 HD13 -0.58 -0.00 -0.11 -0.04 0.93 0.20 3hd3B1 LEU 118 HD23 -1.10 0.01 -0.18 -0.04 0.89 -0.43 3hd3B1 PRO 119 HA -0.02 0.10 0.41 -0.51 4.44 4.42 3hd3B1 PRO 119 HB2 0.01 -0.06 -0.11 -0.04 2.28 2.08 3hd3B1 PRO 119 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 3hd3B1 PRO 119 HG2 0.03 -0.05 0.01 -0.04 2.03 1.97 3hd3B1 PRO 119 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 3hd3B1 PRO 119 HD2 -0.05 0.07 0.11 -0.04 3.68 3.76 3hd3B1 PRO 119 HD3 -0.05 0.19 0.17 -0.04 3.65 3.92 3hd3B1 GLN 120 H -0.00 0.12 0.09 -0.55 8.47 8.14 3hd3B1 GLN 120 HA -0.00 0.48 0.69 -0.75 4.36 4.77 3hd3B1 GLN 120 HB2 0.01 -0.05 0.22 -0.04 2.15 2.28 3hd3B1 GLN 120 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 3hd3B1 GLN 120 HG2 -0.01 0.20 0.09 -0.04 2.40 2.64 3hd3B1 GLN 120 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 3hd3B1 GLN 120 HE21 -0.01 -0.09 0.07 -0.04 6.97 6.90 3hd3B1 GLN 120 HE22 -0.01 0.55 0.24 -0.04 7.69 8.42 3hd3B1 ASP 121 H 0.03 0.55 -0.09 -0.55 8.40 8.35 3hd3B1 ASP 121 HA 0.06 0.10 0.71 -0.75 4.63 4.74 3hd3B1 ASP 121 HB2 0.03 0.15 -0.34 -0.04 2.71 2.52 3hd3B1 ASP 121 HB3 0.05 -0.02 -0.08 -0.04 2.70 2.61 3hd3B1 GLU 122 H 0.11 0.20 0.11 -0.55 8.60 8.48 3hd3B1 GLU 122 HA 0.34 0.13 0.26 -0.75 4.29 4.27 3hd3B1 GLU 122 HB2 0.14 0.04 0.10 -0.04 2.09 2.33 3hd3B1 GLU 122 HB3 0.31 0.07 -0.04 -0.04 1.99 2.29 3hd3B1 GLU 122 HG2 0.47 0.10 -0.04 -0.04 2.34 2.82 3hd3B1 GLU 122 HG3 0.20 0.02 0.01 -0.04 2.34 2.53 3hd3B1 ALA 123 H 0.06 0.10 -0.10 -0.55 8.40 7.91 3hd3B1 ALA 123 HA -0.06 0.13 0.51 -0.75 4.34 4.17 3hd3B1 ALA 123 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 3hd3B1 GLN 124 H 0.08 0.09 -0.30 -0.55 8.47 7.79 3hd3B1 GLN 124 HA 0.10 0.13 0.38 -0.75 4.36 4.21 3hd3B1 GLN 124 HB2 0.07 -0.00 0.05 -0.04 2.15 2.23 3hd3B1 GLN 124 HB3 0.09 0.06 -0.04 -0.04 2.02 2.08 3hd3B1 GLN 124 HG2 0.07 0.06 -0.01 -0.04 2.40 2.48 3hd3B1 GLN 124 HG3 0.05 -0.06 -0.05 -0.04 2.39 2.29 3hd3B1 GLN 124 HE21 0.03 0.03 -0.03 -0.04 6.97 6.95 3hd3B1 GLN 124 HE22 0.04 -0.07 -0.04 -0.04 7.69 7.58 3hd3B1 ILE 125 H 0.14 0.51 -0.05 -0.55 8.25 8.30 3hd3B1 ILE 125 HA 0.15 0.06 0.49 -0.75 4.18 4.12 3hd3B1 ILE 125 HB 0.25 -0.01 0.08 -0.04 1.89 2.18 3hd3B1 ILE 125 HG12 -0.05 -0.02 -0.00 -0.04 1.49 1.38 3hd3B1 ILE 125 HG13 0.04 0.07 0.08 -0.04 1.21 1.36 3hd3B1 ILE 125 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 3hd3B1 ILE 125 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 3hd3B1 ALA 126 H 0.28 0.51 -0.23 -0.55 8.40 8.40 3hd3B1 ALA 126 HA 0.36 -0.01 0.33 -0.75 4.34 4.27 3hd3B1 ALA 126 HB3 -0.62 0.02 0.04 -0.04 1.41 0.81 3hd3B1 ALA 127 H 0.12 0.48 -0.17 -0.55 8.40 8.28 3hd3B1 ALA 127 HA 0.14 0.04 0.37 -0.75 4.34 4.13 3hd3B1 ALA 127 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 3hd3B1 TRP 128 H 0.37 0.53 -0.17 -0.55 7.97 8.15 3hd3B1 TRP 128 HA 0.09 0.03 0.49 -0.75 4.62 4.47 3hd3B1 TRP 128 HB2 0.06 0.03 0.11 -0.04 3.23 3.40 3hd3B1 TRP 128 HB3 0.09 0.06 0.10 -0.04 3.23 3.44 3hd3B1 TRP 128 HD1 0.03 -0.02 -0.02 -0.04 7.22 7.16 3hd3B1 TRP 128 HE1 0.00 -0.02 -0.06 -0.04 10.20 10.08 3hd3B1 TRP 128 HE3 0.06 0.07 -0.43 -0.04 7.59 7.25 3hd3B1 TRP 128 HZ2 -0.02 -0.02 -0.08 -0.04 7.44 7.27 3hd3B1 TRP 128 HZ3 -0.03 0.24 -0.30 -0.04 7.13 7.00 3hd3B1 TRP 128 HH2 -0.05 0.10 -0.09 -0.04 7.19 7.10 3hd3B1 LEU 129 H 0.51 0.65 -0.11 -0.55 8.37 8.87 3hd3B1 LEU 129 HA 0.41 0.25 0.44 -0.75 4.35 4.70 3hd3B1 LEU 129 HB2 0.49 -0.01 0.01 -0.04 1.64 2.08 3hd3B1 LEU 129 HB3 0.56 0.05 0.06 -0.04 1.64 2.26 3hd3B1 LEU 129 HG 0.57 0.00 -0.36 -0.04 1.64 1.81 3hd3B1 LEU 129 HD13 0.47 -0.05 -0.25 -0.04 0.93 1.05 3hd3B1 LEU 129 HD23 0.70 -0.01 -0.46 -0.04 0.89 1.08 3hd3B1 ALA 130 H 0.36 0.53 -0.29 -0.55 8.40 8.45 3hd3B1 ALA 130 HA 0.32 -0.07 0.34 -0.75 4.34 4.17 3hd3B1 ALA 130 HB3 0.21 0.04 0.08 -0.04 1.41 1.70 3hd3B1 VAL 131 H 0.07 0.29 -0.35 -0.55 8.24 7.70 3hd3B1 VAL 131 HA 0.14 0.16 0.84 -0.75 4.13 4.52 3hd3B1 VAL 131 HB -0.06 -0.02 0.06 -0.04 2.12 2.05 3hd3B1 VAL 131 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 3hd3B1 VAL 131 HG23 -0.16 0.05 0.03 -0.04 0.95 0.84 3hd3B1 ASN 132 H -0.25 0.40 0.11 -0.55 8.53 8.24 3hd3B1 ASN 132 HA -0.41 0.17 0.80 -0.75 4.76 4.57 3hd3B1 ASN 132 HB2 -2.33 0.11 0.01 -0.04 2.88 0.63 3hd3B1 ASN 132 HB3 -1.35 -0.04 0.05 -0.04 2.79 1.40 3hd3B1 ASN 132 HD21 -0.75 -0.07 -0.03 -0.04 7.03 6.14 3hd3B1 ASN 132 HD22 -2.09 0.05 0.06 -0.04 7.74 5.72 3hd3B1 GLY 133 H -0.09 0.33 0.06 -0.55 8.43 8.18 3hd3B1 GLY 133 HA2 -1.79 -0.02 0.29 -0.51 4.01 1.98 3hd3B1 GLY 133 HA3 -0.71 0.22 0.78 -0.51 4.01 3.79 3hd3B1 PRO 134 HA 0.16 0.10 0.41 -0.51 4.44 4.60 3hd3B1 PRO 134 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 3hd3B1 PRO 134 HB3 0.11 0.02 0.04 -0.04 2.02 2.15 3hd3B1 PRO 134 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 3hd3B1 PRO 134 HG3 0.10 -0.05 0.11 -0.04 2.03 2.15 3hd3B1 PRO 134 HD2 -0.34 0.16 0.16 -0.04 3.68 3.62 3hd3B1 PRO 134 HD3 -1.27 0.10 0.19 -0.04 3.65 2.63 3hd3B1 VAL 135 H 0.12 0.40 0.33 -0.55 8.24 8.55 3hd3B1 VAL 135 HA 0.06 0.21 0.93 -0.75 4.13 4.59 3hd3B1 VAL 135 HB 0.03 -0.13 0.15 -0.04 2.12 2.12 3hd3B1 VAL 135 HG13 -0.13 0.01 -0.10 -0.04 0.97 0.71 3hd3B1 VAL 135 HG23 0.23 0.06 -0.14 -0.04 0.95 1.06 3hd3B1 ALA 136 H 0.06 0.40 0.41 -0.55 8.40 8.73 3hd3B1 ALA 136 HA 0.01 0.18 0.99 -0.75 4.34 4.76 3hd3B1 ALA 136 HB3 0.13 -0.02 0.06 -0.04 1.41 1.54 3hd3B1 VAL 137 H -0.07 0.57 0.38 -0.55 8.24 8.57 3hd3B1 VAL 137 HA -0.08 0.39 1.17 -0.75 4.13 4.86 3hd3B1 VAL 137 HB -0.14 0.16 -0.08 -0.04 2.12 2.03 3hd3B1 VAL 137 HG13 -0.21 -0.01 -0.22 -0.04 0.97 0.48 3hd3B1 VAL 137 HG23 -0.13 -0.05 -0.20 -0.04 0.95 0.53 3hd3B1 ALA 138 H -0.08 0.35 0.22 -0.55 8.40 8.35 3hd3B1 ALA 138 HA -0.11 0.23 1.04 -0.75 4.34 4.74 3hd3B1 ALA 138 HB3 -0.06 -0.04 0.11 -0.04 1.41 1.38 3hd3B1 VAL 139 H -0.15 0.59 0.35 -0.55 8.24 8.47 3hd3B1 VAL 139 HA -0.08 0.37 0.71 -0.75 4.13 4.37 3hd3B1 VAL 139 HB -0.13 0.08 -0.04 -0.04 2.12 1.98 3hd3B1 VAL 139 HG13 -0.01 -0.01 -0.40 -0.04 0.97 0.51 3hd3B1 VAL 139 HG23 -0.53 -0.04 -0.34 -0.04 0.95 -0.00 3hd3B1 ASP 140 H -0.08 0.70 0.14 -0.55 8.40 8.61 3hd3B1 ASP 140 HA -0.12 0.13 0.85 -0.75 4.63 4.74 3hd3B1 ASP 140 HB2 -0.04 -0.05 -0.13 -0.04 2.71 2.45 3hd3B1 ASP 140 HB3 -0.02 0.14 0.26 -0.04 2.70 3.03 3hd3B1 ALA 141 H -0.27 0.22 0.01 -0.55 8.40 7.81 3hd3B1 ALA 141 HA -1.53 0.21 0.81 -0.75 4.34 3.07 3hd3B1 ALA 141 HB3 -0.71 0.03 -0.05 -0.04 1.41 0.64 3hd3B1 SER 142 H -0.12 0.11 -0.15 -0.55 8.46 7.76 3hd3B1 SER 142 HA 0.00 0.15 0.37 -0.75 4.49 4.25 3hd3B1 SER 142 HB2 0.02 0.08 0.07 -0.04 3.95 4.08 3hd3B1 SER 142 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 3hd3B1 SER 143 H 0.13 0.09 -0.32 -0.55 8.46 7.81 3hd3B1 SER 143 HA 0.19 0.23 0.73 -0.75 4.49 4.89 3hd3B1 SER 143 HB2 0.19 0.08 0.16 -0.04 3.95 4.35 3hd3B1 SER 143 HB3 0.15 0.01 0.08 -0.04 3.93 4.12 3hd3B1 TRP 144 H 0.47 0.53 -0.49 -0.55 7.97 7.93 3hd3B1 TRP 144 HA 0.31 0.09 0.62 -0.75 4.62 4.89 3hd3B1 TRP 144 HB2 0.38 0.27 0.09 -0.04 3.23 3.94 3hd3B1 TRP 144 HB3 0.65 0.01 0.12 -0.04 3.23 3.96 3hd3B1 TRP 144 HD1 0.13 -0.14 -0.44 -0.04 7.22 6.73 3hd3B1 TRP 144 HE1 0.05 -0.01 -0.07 -0.04 10.20 10.13 3hd3B1 TRP 144 HE3 -0.56 0.04 -0.06 -0.04 7.59 6.97 3hd3B1 TRP 144 HZ2 -0.00 0.01 -0.16 -0.04 7.44 7.24 3hd3B1 TRP 144 HZ3 -0.39 -0.00 -0.14 -0.04 7.13 6.55 3hd3B1 TRP 144 HH2 -0.09 0.01 -0.20 -0.04 7.19 6.86 3hd3B1 MET 145 H 0.35 0.13 -0.39 -0.55 8.47 8.01 3hd3B1 MET 145 HA 0.38 0.12 0.26 -0.75 4.52 4.53 3hd3B1 MET 145 HB2 0.16 -0.01 0.06 -0.04 2.15 2.32 3hd3B1 MET 145 HB3 0.12 0.03 0.05 -0.04 2.03 2.19 3hd3B1 MET 145 HG2 0.15 0.10 0.06 -0.04 2.63 2.91 3hd3B1 MET 145 HG3 0.06 0.02 0.05 -0.04 2.56 2.64 3hd3B1 MET 145 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 3hd3B1 THR 146 H 0.25 0.09 -0.20 -0.55 8.28 7.87 3hd3B1 THR 146 HA 0.13 0.27 0.75 -0.75 4.39 4.79 3hd3B1 THR 146 HB 0.06 0.03 0.12 -0.04 4.32 4.48 3hd3B1 THR 146 HG23 0.09 -0.00 -0.08 -0.04 1.22 1.19 3hd3B1 TYR 147 H 0.36 0.28 -0.46 -0.55 8.29 7.92 3hd3B1 TYR 147 HA -0.12 -0.00 0.17 -0.75 4.56 3.85 3hd3B1 TYR 147 HB2 -0.07 -0.04 0.04 -0.04 3.06 2.95 3hd3B1 TYR 147 HB3 -0.21 0.12 0.11 -0.04 2.98 2.96 3hd3B1 TYR 147 HD2 -0.89 0.02 -0.09 -0.04 7.15 6.15 3hd3B1 TYR 147 HE2 -0.36 0.17 -0.06 -0.04 6.85 6.56 3hd3B1 THR 148 H -0.55 0.11 0.28 -0.55 8.28 7.57 3hd3B1 THR 148 HA -0.57 0.15 0.91 -0.75 4.39 4.13 3hd3B1 THR 148 HB -0.24 0.02 0.16 -0.04 4.32 4.21 3hd3B1 THR 148 HG23 -0.16 0.07 -0.08 -0.04 1.22 1.01 3hd3B1 GLY 149 H -1.44 0.08 0.16 -0.55 8.43 6.68 3hd3B1 GLY 149 HA2 -0.62 -0.01 0.26 -0.51 4.01 3.13 3hd3B1 GLY 149 HA3 -0.39 0.20 0.70 -0.51 4.01 4.01 3hd3B1 GLY 150 H -0.13 0.10 0.13 -0.55 8.43 7.98 3hd3B1 GLY 150 HA2 -0.08 0.03 0.34 -0.51 4.01 3.80 3hd3B1 GLY 150 HA3 -0.06 0.19 0.66 -0.51 4.01 4.28 3hd3B1 VAL 151 H -0.03 0.15 0.09 -0.55 8.24 7.90 3hd3B1 VAL 151 HA -0.03 0.20 0.71 -0.75 4.13 4.27 3hd3B1 VAL 151 HB 0.02 -0.02 0.08 -0.04 2.12 2.16 3hd3B1 VAL 151 HG13 0.09 0.03 -0.39 -0.04 0.97 0.66 3hd3B1 VAL 151 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.68 3hd3B1 MET 152 H -0.01 0.73 0.32 -0.55 8.47 8.96 3hd3B1 MET 152 HA 0.05 0.04 0.49 -0.75 4.52 4.35 3hd3B1 MET 152 HB2 -0.16 0.10 0.10 -0.04 2.15 2.15 3hd3B1 MET 152 HB3 -0.09 -0.03 0.24 -0.04 2.03 2.12 3hd3B1 MET 152 HG2 0.07 -0.15 -0.22 -0.04 2.63 2.29 3hd3B1 MET 152 HG3 0.05 -0.01 0.01 -0.04 2.56 2.58 3hd3B1 MET 152 HE3 -0.18 0.02 -0.06 -0.04 2.10 1.84 3hd3B1 THR 153 H 0.06 0.15 0.28 -0.55 8.28 8.22 3hd3B1 THR 153 HA 0.08 0.14 0.90 -0.75 4.39 4.75 3hd3B1 THR 153 HB 0.05 0.03 0.14 -0.04 4.32 4.50 3hd3B1 THR 153 HG23 0.05 0.06 -0.13 -0.04 1.22 1.16 3hd3B1 SER 154 H 0.08 0.01 0.09 -0.55 8.46 8.10 3hd3B1 SER 154 HA 0.07 0.29 0.80 -0.75 4.49 4.89 3hd3B1 SER 154 HB2 0.07 0.04 0.16 -0.04 3.95 4.18 3hd3B1 SER 154 HB3 0.06 0.03 0.02 -0.04 3.93 4.00 3hd3B1 CYS 155 H 0.12 0.10 -0.43 -0.55 8.50 7.73 3hd3B1 CYS 155 HA 0.20 0.02 0.06 -0.75 4.58 4.10 3hd3B1 CYS 155 HB2 0.21 -0.00 -0.06 -0.04 2.97 3.07 3hd3B1 CYS 155 HB3 0.18 -0.14 -0.02 -0.04 2.97 2.95 3hd3B1 VAL 156 H 0.15 0.04 0.17 -0.55 8.24 8.06 3hd3B1 VAL 156 HA 0.07 0.13 0.46 -0.75 4.13 4.05 3hd3B1 VAL 156 HB 0.08 -0.15 0.16 -0.04 2.12 2.17 3hd3B1 VAL 156 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 3hd3B1 VAL 156 HG23 0.08 0.05 0.06 -0.04 0.95 1.09 3hd3B1 SER 157 H 0.05 0.24 0.10 -0.55 8.46 8.30 3hd3B1 SER 157 HA 0.04 0.05 0.76 -0.75 4.49 4.59 3hd3B1 SER 157 HB2 0.05 0.11 0.22 -0.04 3.95 4.29 3hd3B1 SER 157 HB3 0.05 -0.01 0.13 -0.04 3.93 4.06 3hd3B1 GLU 158 H 0.01 0.04 -0.08 -0.55 8.60 8.02 3hd3B1 GLU 158 HA 0.01 0.28 0.89 -0.75 4.29 4.71 3hd3B1 GLU 158 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 3hd3B1 GLU 158 HB3 0.01 0.08 -0.02 -0.04 1.99 2.01 3hd3B1 GLU 158 HG2 0.03 -0.27 -0.36 -0.04 2.34 1.70 3hd3B1 GLU 158 HG3 0.02 0.04 -0.08 -0.04 2.34 2.28 3hd3B1 GLN 159 H -0.01 0.09 0.10 -0.55 8.47 8.10 3hd3B1 GLN 159 HA -0.02 0.23 0.97 -0.75 4.36 4.79 3hd3B1 GLN 159 HB2 -0.01 0.04 -0.21 -0.04 2.15 1.92 3hd3B1 GLN 159 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.90 3hd3B1 GLN 159 HG2 -0.03 0.16 -0.28 -0.04 2.40 2.22 3hd3B1 GLN 159 HG3 -0.02 0.01 0.03 -0.04 2.39 2.36 3hd3B1 GLN 159 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 3hd3B1 GLN 159 HE22 -0.03 0.07 -0.02 -0.04 7.69 7.67 3hd3B1 LEU 160 H -0.03 0.19 0.06 -0.55 8.37 8.04 3hd3B1 LEU 160 HA -0.06 0.03 -0.01 -0.75 4.35 3.55 3hd3B1 LEU 160 HB2 -0.04 0.03 0.10 -0.04 1.64 1.68 3hd3B1 LEU 160 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 3hd3B1 LEU 160 HG -0.03 -0.03 -0.05 -0.04 1.64 1.48 3hd3B1 LEU 160 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.80 3hd3B1 LEU 160 HD23 -0.05 -0.02 -0.38 -0.04 0.89 0.40 3hd3B1 ASP 161 H -0.07 0.50 0.55 -0.55 8.40 8.84 3hd3B1 ASP 161 HA -0.02 0.19 0.68 -0.75 4.63 4.72 3hd3B1 ASP 161 HB2 -0.03 0.03 0.20 -0.04 2.71 2.87 3hd3B1 ASP 161 HB3 -0.04 0.11 -0.12 -0.04 2.70 2.61 3hd3B1 HIS 162 H -0.04 0.34 0.39 -0.55 8.41 8.55 3hd3B1 HIS 162 HA -0.04 0.10 0.77 -0.75 4.63 4.71 3hd3B1 HIS 162 HB2 -0.17 0.02 -0.30 -0.04 3.26 2.78 3hd3B1 HIS 162 HB3 -0.39 -0.03 -0.09 -0.04 3.20 2.65 3hd3B1 HIS 162 HD2 -0.91 -0.03 -0.15 -0.04 6.97 5.84 3hd3B1 HIS 162 HE1 -0.07 -0.04 0.07 -0.04 7.75 7.66 3hd3B1 GLY 163 H -0.24 0.17 0.11 -0.55 8.43 7.93 3hd3B1 GLY 163 HA2 -0.21 0.32 1.05 -0.51 4.01 4.66 3hd3B1 GLY 163 HA3 -0.11 -0.07 0.24 -0.51 4.01 3.56 3hd3B1 VAL 164 H -0.21 0.75 0.33 -0.55 8.24 8.56 3hd3B1 VAL 164 HA -0.23 0.16 0.81 -0.75 4.13 4.12 3hd3B1 VAL 164 HB -0.08 0.13 0.11 -0.04 2.12 2.24 3hd3B1 VAL 164 HG13 -0.55 -0.06 -0.28 -0.04 0.97 0.04 3hd3B1 VAL 164 HG23 -0.01 -0.00 -0.24 -0.04 0.95 0.65 3hd3B1 LEU 165 H -0.03 0.41 0.21 -0.55 8.37 8.41 3hd3B1 LEU 165 HA 0.00 0.27 1.08 -0.75 4.35 4.95 3hd3B1 LEU 165 HB2 0.01 -0.01 -0.18 -0.04 1.64 1.43 3hd3B1 LEU 165 HB3 0.03 -0.05 0.13 -0.04 1.64 1.71 3hd3B1 LEU 165 HG 0.10 0.05 -0.37 -0.04 1.64 1.38 3hd3B1 LEU 165 HD13 0.06 0.06 -0.30 -0.04 0.93 0.71 3hd3B1 LEU 165 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.72 3hd3B1 LEU 166 H -0.00 0.68 0.36 -0.55 8.37 8.86 3hd3B1 LEU 166 HA 0.12 0.12 0.86 -0.75 4.35 4.70 3hd3B1 LEU 166 HB2 0.02 -0.03 0.28 -0.04 1.64 1.87 3hd3B1 LEU 166 HB3 0.10 0.01 0.09 -0.04 1.64 1.80 3hd3B1 LEU 166 HG -0.23 0.05 0.03 -0.04 1.64 1.45 3hd3B1 LEU 166 HD13 -0.85 0.01 -0.06 -0.04 0.93 -0.01 3hd3B1 LEU 166 HD23 -0.42 -0.02 -0.07 -0.04 0.89 0.34 3hd3B1 VAL 167 H 0.29 0.70 0.45 -0.55 8.24 9.13 3hd3B1 VAL 167 HA 0.34 0.26 1.06 -0.75 4.13 5.03 3hd3B1 VAL 167 HB 0.31 -0.11 0.10 -0.04 2.12 2.38 3hd3B1 VAL 167 HG13 0.25 0.04 -0.19 -0.04 0.97 1.03 3hd3B1 VAL 167 HG23 0.28 0.01 -0.20 -0.04 0.95 1.00 3hd3B1 GLY 168 H 0.45 0.31 0.26 -0.55 8.43 8.90 3hd3B1 GLY 168 HA2 0.28 0.09 0.34 -0.51 4.01 4.20 3hd3B1 GLY 168 HA3 0.15 0.09 0.56 -0.51 4.01 4.31 3hd3B1 TYR 169 H -0.25 0.60 0.45 -0.55 8.29 8.54 3hd3B1 TYR 169 HA -0.00 0.08 0.62 -0.75 4.56 4.50 3hd3B1 TYR 169 HB2 -0.56 0.08 0.16 -0.04 3.06 2.70 3hd3B1 TYR 169 HB3 -0.18 0.01 0.00 -0.04 2.98 2.77 3hd3B1 TYR 169 HD2 -0.03 -0.05 -0.28 -0.04 7.15 6.74 3hd3B1 TYR 169 HE2 0.01 0.17 -0.18 -0.04 6.85 6.81 3hd3B1 ASN 170 H -0.42 0.66 0.32 -0.55 8.53 8.54 3hd3B1 ASN 170 HA -0.29 0.21 0.91 -0.75 4.76 4.84 3hd3B1 ASN 170 HB2 -0.41 0.07 -0.06 -0.04 2.88 2.43 3hd3B1 ASN 170 HB3 -1.45 -0.03 0.18 -0.04 2.79 1.44 3hd3B1 ASN 170 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 3hd3B1 ASN 170 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 3hd3B1 ASP 171 H -0.04 0.95 0.36 -0.55 8.40 9.12 3hd3B1 ASP 171 HA -0.14 0.08 0.84 -0.75 4.63 4.66 3hd3B1 ASP 171 HB2 0.02 0.14 0.16 -0.04 2.71 2.99 3hd3B1 ASP 171 HB3 -0.06 0.02 0.08 -0.04 2.70 2.70 3hd3B1 GLY 172 H -0.11 0.06 -0.01 -0.55 8.43 7.82 3hd3B1 GLY 172 HA2 -0.05 0.16 0.54 -0.51 4.01 4.16 3hd3B1 GLY 172 HA3 -0.06 -0.03 0.24 -0.51 4.01 3.65 3hd3B1 ALA 173 H -0.13 -0.00 -0.40 -0.55 8.40 7.33 3hd3B1 ALA 173 HA 0.00 0.02 0.29 -0.75 4.34 3.90 3hd3B1 ALA 173 HB3 0.04 0.00 -0.10 -0.04 1.41 1.31 3hd3B1 ALA 174 H 0.02 0.07 0.09 -0.55 8.40 8.04 3hd3B1 ALA 174 HA 0.00 0.13 0.47 -0.75 4.34 4.19 3hd3B1 ALA 174 HB3 0.02 -0.01 0.08 -0.04 1.41 1.45 3hd3B1 VAL 175 H 0.06 0.02 -0.26 -0.55 8.24 7.51 3hd3B1 VAL 175 HA 0.03 0.25 0.75 -0.75 4.13 4.41 3hd3B1 VAL 175 HB 0.08 -0.10 0.08 -0.04 2.12 2.14 3hd3B1 VAL 175 HG13 0.07 0.03 -0.07 -0.04 0.97 0.95 3hd3B1 VAL 175 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 3hd3B1 PRO 176 HA -0.16 0.12 0.57 -0.51 4.44 4.45 3hd3B1 PRO 176 HB2 -0.11 0.01 0.12 -0.04 2.28 2.25 3hd3B1 PRO 176 HB3 -0.16 -0.00 0.22 -0.04 2.02 2.03 3hd3B1 PRO 176 HG2 -0.06 -0.01 0.10 -0.04 2.03 2.02 3hd3B1 PRO 176 HG3 -0.07 0.27 0.01 -0.04 2.03 2.21 3hd3B1 PRO 176 HD2 -0.01 0.02 0.17 -0.04 3.68 3.81 3hd3B1 PRO 176 HD3 -0.01 0.37 -0.19 -0.04 3.65 3.77 3hd3B1 TYR 177 H -0.51 0.43 0.40 -0.55 8.29 8.06 3hd3B1 TYR 177 HA -0.03 0.09 0.89 -0.75 4.56 4.76 3hd3B1 TYR 177 HB2 0.07 0.08 -0.00 -0.04 3.06 3.16 3hd3B1 TYR 177 HB3 0.02 0.03 -0.29 -0.04 2.98 2.71 3hd3B1 TYR 177 HD2 0.04 0.15 -0.32 -0.04 7.15 6.98 3hd3B1 TYR 177 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.66 3hd3B1 TRP 178 H 0.36 0.61 0.23 -0.55 7.97 8.63 3hd3B1 TRP 178 HA 0.23 0.20 1.03 -0.75 4.62 5.33 3hd3B1 TRP 178 HB2 0.15 -0.06 0.05 -0.04 3.23 3.33 3hd3B1 TRP 178 HB3 0.17 0.05 -0.04 -0.04 3.23 3.36 3hd3B1 TRP 178 HD1 0.10 0.13 -0.09 -0.04 7.22 7.32 3hd3B1 TRP 178 HE1 0.05 -0.19 -0.01 -0.04 10.20 10.01 3hd3B1 TRP 178 HE3 0.23 0.22 0.11 -0.04 7.59 8.10 3hd3B1 TRP 178 HZ2 0.00 -0.12 0.00 -0.04 7.44 7.28 3hd3B1 TRP 178 HZ3 0.18 0.05 -0.15 -0.04 7.13 7.18 3hd3B1 TRP 178 HH2 -0.02 0.00 -0.12 -0.04 7.19 7.01 3hd3B1 ILE 179 H 0.51 0.70 0.20 -0.55 8.25 9.10 3hd3B1 ILE 179 HA 0.26 0.19 0.88 -0.75 4.18 4.74 3hd3B1 ILE 179 HB 0.26 -0.10 0.02 -0.04 1.89 2.03 3hd3B1 ILE 179 HG12 0.29 0.04 -0.21 -0.04 1.49 1.57 3hd3B1 ILE 179 HG13 0.38 -0.05 -0.42 -0.04 1.21 1.08 3hd3B1 ILE 179 HG23 0.10 0.00 -0.16 -0.04 0.93 0.83 3hd3B1 ILE 179 HD13 0.12 0.01 -0.11 -0.04 0.88 0.87 3hd3B1 ILE 180 H 0.23 0.60 0.32 -0.55 8.25 8.85 3hd3B1 ILE 180 HA 0.20 0.25 1.12 -0.75 4.18 4.99 3hd3B1 ILE 180 HB 0.08 -0.01 0.02 -0.04 1.89 1.94 3hd3B1 ILE 180 HG12 0.09 0.03 -0.23 -0.04 1.49 1.35 3hd3B1 ILE 180 HG13 0.23 -0.09 -0.54 -0.04 1.21 0.77 3hd3B1 ILE 180 HG23 0.12 -0.01 -0.31 -0.04 0.93 0.69 3hd3B1 ILE 180 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.78 3hd3B1 LYS 181 H 0.13 0.70 0.36 -0.55 8.42 9.06 3hd3B1 LYS 181 HA -0.56 0.12 0.80 -0.75 4.32 3.93 3hd3B1 LYS 181 HB2 0.17 -0.02 0.07 -0.04 1.87 2.04 3hd3B1 LYS 181 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.84 3hd3B1 LYS 181 HG2 -0.25 0.20 -0.08 -0.04 1.46 1.29 3hd3B1 LYS 181 HG3 -0.53 0.01 0.00 -0.04 1.46 0.90 3hd3B1 LYS 181 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.66 3hd3B1 LYS 181 HD3 -0.01 -0.08 -0.09 -0.04 1.68 1.46 3hd3B1 LYS 181 HE2 -0.04 -0.12 -0.11 -0.04 2.99 2.68 3hd3B1 LYS 181 HE3 0.05 0.10 -0.21 -0.04 2.99 2.89 3hd3B1 ASN 182 H -0.28 0.54 0.33 -0.55 8.53 8.57 3hd3B1 ASN 182 HA -0.31 0.10 0.81 -0.75 4.76 4.60 3hd3B1 ASN 182 HB2 -0.25 0.01 -0.05 -0.04 2.88 2.55 3hd3B1 ASN 182 HB3 -0.41 0.12 0.05 -0.04 2.79 2.51 3hd3B1 ASN 182 HD21 -3.57 -0.00 -0.05 -0.04 7.03 3.37 3hd3B1 ASN 182 HD22 -2.85 0.07 -0.09 -0.04 7.74 4.83 3hd3B1 SER 183 H -0.60 0.14 0.10 -0.55 8.46 7.55 3hd3B1 SER 183 HA -0.21 0.25 0.80 -0.75 4.49 4.58 3hd3B1 SER 183 HB2 -0.76 -0.11 0.09 -0.04 3.95 3.13 3hd3B1 SER 183 HB3 -0.20 0.07 -0.08 -0.04 3.93 3.67 3hd3B1 TRP 184 H -0.11 0.25 -0.10 -0.55 7.97 7.47 3hd3B1 TRP 184 HA -0.20 0.09 0.90 -0.75 4.62 4.66 3hd3B1 TRP 184 HB2 -0.49 0.07 0.11 -0.04 3.23 2.87 3hd3B1 TRP 184 HB3 -0.27 0.05 0.20 -0.04 3.23 3.17 3hd3B1 TRP 184 HD1 -0.28 0.17 -0.46 -0.04 7.22 6.62 3hd3B1 TRP 184 HE1 -0.30 -0.02 -0.01 -0.04 10.20 9.82 3hd3B1 TRP 184 HE3 -2.03 0.06 -0.02 -0.04 7.59 5.56 3hd3B1 TRP 184 HZ2 -0.99 -0.03 -0.03 -0.04 7.44 6.34 3hd3B1 TRP 184 HZ3 -0.05 0.13 -0.08 -0.04 7.13 7.08 3hd3B1 TRP 184 HH2 -0.21 0.02 -0.05 -0.04 7.19 6.90 3hd3B1 THR 185 H 0.04 0.46 -0.08 -0.55 8.28 8.15 3hd3B1 THR 185 HA 0.06 0.13 0.14 -0.75 4.39 3.96 3hd3B1 THR 185 HB 0.08 -0.05 0.13 -0.04 4.32 4.44 3hd3B1 THR 185 HG23 0.05 -0.00 -0.24 -0.04 1.22 0.99 3hd3B1 THR 186 H 0.09 0.16 0.05 -0.55 8.28 8.03 3hd3B1 THR 186 HA 0.14 0.19 0.20 -0.75 4.39 4.17 3hd3B1 THR 186 HB 0.09 0.00 0.03 -0.04 4.32 4.40 3hd3B1 THR 186 HG23 0.09 0.06 0.01 -0.04 1.22 1.33 3hd3B1 GLN 187 H 0.13 0.01 -0.25 -0.55 8.47 7.81 3hd3B1 GLN 187 HA 0.08 0.11 0.53 -0.75 4.36 4.33 3hd3B1 GLN 187 HB2 0.12 -0.01 0.03 -0.04 2.15 2.25 3hd3B1 GLN 187 HB3 0.09 0.04 0.03 -0.04 2.02 2.15 3hd3B1 GLN 187 HG2 0.05 0.02 0.02 -0.04 2.40 2.45 3hd3B1 GLN 187 HG3 0.05 0.04 0.02 -0.04 2.39 2.46 3hd3B1 GLN 187 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.93 3hd3B1 GLN 187 HE22 0.05 0.06 -0.07 -0.04 7.69 7.69 3hd3B1 TRP 188 H 0.35 0.21 -0.46 -0.55 7.97 7.52 3hd3B1 TRP 188 HA 0.11 0.15 0.73 -0.75 4.62 4.85 3hd3B1 TRP 188 HB2 0.22 0.05 0.04 -0.04 3.23 3.51 3hd3B1 TRP 188 HB3 0.21 0.02 -0.04 -0.04 3.23 3.38 3hd3B1 TRP 188 HD1 0.26 0.02 0.04 -0.04 7.22 7.49 3hd3B1 TRP 188 HE1 0.50 0.21 0.07 -0.04 10.20 10.94 3hd3B1 TRP 188 HE3 0.05 -0.01 -0.45 -0.04 7.59 7.14 3hd3B1 TRP 188 HZ2 0.20 0.00 0.03 -0.04 7.44 7.63 3hd3B1 TRP 188 HZ3 -0.18 -0.04 -0.50 -0.04 7.13 6.38 3hd3B1 TRP 188 HH2 -0.84 -0.09 -0.14 -0.04 7.19 6.08 3hd3B1 GLY 189 H -0.84 0.30 0.16 -0.55 8.43 7.51 3hd3B1 GLY 189 HA2 -0.83 -0.04 0.08 -0.51 4.01 2.70 3hd3B1 GLY 189 HA3 -0.67 0.08 0.21 -0.51 4.01 3.12 3hd3B1 GLU 190 H -0.01 0.79 0.20 -0.55 8.60 9.03 3hd3B1 GLU 190 HA -0.07 0.17 0.75 -0.75 4.29 4.38 3hd3B1 GLU 190 HB2 0.07 -0.04 0.07 -0.04 2.09 2.15 3hd3B1 GLU 190 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3hd3B1 GLU 190 HG2 -0.15 0.13 0.03 -0.04 2.34 2.31 3hd3B1 GLU 190 HG3 -0.12 -0.03 -0.05 -0.04 2.34 2.10 3hd3B1 GLU 191 H 0.02 0.37 -0.03 -0.55 8.60 8.41 3hd3B1 GLU 191 HA 0.09 0.28 0.36 -0.75 4.29 4.27 3hd3B1 GLU 191 HB2 0.14 0.07 0.02 -0.04 2.09 2.27 3hd3B1 GLU 191 HB3 0.12 -0.05 0.24 -0.04 1.99 2.26 3hd3B1 GLU 191 HG2 0.03 -0.05 -0.08 -0.04 2.34 2.20 3hd3B1 GLU 191 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.30 3hd3B1 GLY 192 H 0.17 0.49 -0.36 -0.55 8.43 8.19 3hd3B1 GLY 192 HA2 0.33 0.19 0.27 -0.51 4.01 4.29 3hd3B1 GLY 192 HA3 0.08 -0.02 0.54 -0.51 4.01 4.10 3hd3B1 TYR 193 H 0.31 0.43 -0.40 -0.55 8.29 8.08 3hd3B1 TYR 193 HA 0.16 0.19 1.00 -0.75 4.56 5.16 3hd3B1 TYR 193 HB2 0.06 0.15 0.04 -0.04 3.06 3.27 3hd3B1 TYR 193 HB3 0.07 -0.08 0.02 -0.04 2.98 2.94 3hd3B1 TYR 193 HD2 0.08 0.10 -0.34 -0.04 7.15 6.94 3hd3B1 TYR 193 HE2 0.08 -0.01 -0.07 -0.04 6.85 6.80 3hd3B1 ILE 194 H 0.17 0.64 0.34 -0.55 8.25 8.85 3hd3B1 ILE 194 HA -0.02 0.09 0.74 -0.75 4.18 4.23 3hd3B1 ILE 194 HB -0.48 0.05 -0.10 -0.04 1.89 1.32 3hd3B1 ILE 194 HG12 -0.61 -0.05 -0.47 -0.04 1.49 0.32 3hd3B1 ILE 194 HG13 -1.26 0.04 0.02 -0.04 1.21 -0.03 3hd3B1 ILE 194 HG23 -0.46 -0.01 -0.12 -0.04 0.93 0.31 3hd3B1 ILE 194 HD13 -1.78 -0.02 -0.10 -0.04 0.88 -1.05 3hd3B1 ARG 195 H -0.03 0.24 0.16 -0.55 8.46 8.27 3hd3B1 ARG 195 HA 0.07 0.45 1.08 -0.75 4.34 5.18 3hd3B1 ARG 195 HB2 -0.13 0.05 0.06 -0.04 1.90 1.84 3hd3B1 ARG 195 HB3 -0.23 0.01 -0.02 -0.04 1.80 1.52 3hd3B1 ARG 195 HG2 -0.06 0.10 -0.04 -0.04 1.67 1.62 3hd3B1 ARG 195 HG3 -0.07 -0.09 -0.19 -0.04 1.67 1.28 3hd3B1 ARG 195 HD2 -1.43 0.01 -0.12 -0.04 3.22 1.65 3hd3B1 ARG 195 HD3 -0.39 0.01 -0.11 -0.04 3.22 2.69 3hd3B1 ILE 196 H 0.20 0.40 0.20 -0.55 8.25 8.50 3hd3B1 ILE 196 HA 0.03 0.10 1.02 -0.75 4.18 4.58 3hd3B1 ILE 196 HB 0.16 -0.00 0.05 -0.04 1.89 2.05 3hd3B1 ILE 196 HG12 0.30 -0.03 -0.03 -0.04 1.49 1.69 3hd3B1 ILE 196 HG13 0.42 0.13 -0.23 -0.04 1.21 1.49 3hd3B1 ILE 196 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 3hd3B1 ILE 196 HD13 0.23 -0.01 -0.16 -0.04 0.88 0.90 3hd3B1 ALA 197 H 0.12 0.61 0.24 -0.55 8.40 8.83 3hd3B1 ALA 197 HA 0.14 0.28 0.47 -0.75 4.34 4.48 3hd3B1 ALA 197 HB3 0.09 -0.00 0.07 -0.04 1.41 1.53 3hd3B1 LYS 198 H 0.01 0.82 0.14 -0.55 8.42 8.85 3hd3B1 LYS 198 HA 0.09 -0.00 0.84 -0.75 4.32 4.49 3hd3B1 LYS 198 HB2 -0.64 -0.06 -0.34 -0.04 1.87 0.78 3hd3B1 LYS 198 HB3 -0.31 0.06 -0.30 -0.04 1.79 1.20 3hd3B1 LYS 198 HG2 -0.42 0.03 -0.30 -0.04 1.46 0.73 3hd3B1 LYS 198 HG3 -0.82 -0.12 -0.07 -0.04 1.46 0.42 3hd3B1 LYS 198 HD2 -2.12 0.00 -0.18 -0.04 1.69 -0.65 3hd3B1 LYS 198 HD3 -0.71 0.04 -0.22 -0.04 1.68 0.75 3hd3B1 LYS 198 HE2 -1.26 -0.01 -0.13 -0.04 2.99 1.54 3hd3B1 LYS 198 HE3 -1.40 0.04 -0.11 -0.04 2.99 1.47 3hd3B1 GLY 199 H 0.13 0.02 0.12 -0.55 8.43 8.15 3hd3B1 GLY 199 HA2 0.03 -0.03 0.32 -0.51 4.01 3.81 3hd3B1 GLY 199 HA3 -0.01 0.32 0.74 -0.51 4.01 4.55 3hd3B1 SER 200 H 0.11 0.05 -0.17 -0.55 8.46 7.90 3hd3B1 SER 200 HA 0.06 0.32 0.86 -0.75 4.49 4.97 3hd3B1 SER 200 HB2 0.06 0.05 0.11 -0.04 3.95 4.13 3hd3B1 SER 200 HB3 0.05 0.11 -0.11 -0.04 3.93 3.94 3hd3B1 ASN 201 H 0.14 -0.01 -0.06 -0.55 8.53 8.05 3hd3B1 ASN 201 HA 0.13 -0.06 0.25 -0.75 4.76 4.33 3hd3B1 ASN 201 HB2 0.07 0.03 -0.13 -0.04 2.88 2.81 3hd3B1 ASN 201 HB3 0.06 0.22 0.10 -0.04 2.79 3.13 3hd3B1 ASN 201 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 3hd3B1 ASN 201 HD22 0.04 0.12 0.00 -0.04 7.74 7.86 3hd3B1 GLN 202 H 0.17 0.02 -0.22 -0.55 8.47 7.90 3hd3B1 GLN 202 HA 0.12 0.17 0.32 -0.75 4.36 4.21 3hd3B1 GLN 202 HB2 0.22 0.09 0.04 -0.04 2.15 2.46 3hd3B1 GLN 202 HB3 0.18 -0.03 -0.09 -0.04 2.02 2.03 3hd3B1 GLN 202 HG2 0.14 -0.14 -0.10 -0.04 2.40 2.26 3hd3B1 GLN 202 HG3 0.15 0.04 0.06 -0.04 2.39 2.60 3hd3B1 GLN 202 HE21 0.08 0.15 -0.02 -0.04 6.97 7.14 3hd3B1 GLN 202 HE22 0.09 -0.06 -0.08 -0.04 7.69 7.60 3hd3B1 CYS 203 H 0.13 0.28 0.01 -0.55 8.50 8.37 3hd3B1 CYS 203 HA 0.10 0.20 0.29 -0.75 4.58 4.41 3hd3B1 CYS 203 HB2 0.19 0.09 0.03 -0.04 2.97 3.24 3hd3B1 CYS 203 HB3 0.11 0.09 0.17 -0.04 2.97 3.30 3hd3B1 LEU 204 H 0.07 0.51 -0.38 -0.55 8.37 8.02 3hd3B1 LEU 204 HA 0.03 0.10 0.20 -0.75 4.35 3.92 3hd3B1 LEU 204 HB2 -0.01 0.07 -0.12 -0.04 1.64 1.54 3hd3B1 LEU 204 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.66 3hd3B1 LEU 204 HG 0.02 -0.22 -0.44 -0.04 1.64 0.96 3hd3B1 LEU 204 HD13 -0.01 0.01 -0.55 -0.04 0.93 0.34 3hd3B1 LEU 204 HD23 0.02 0.10 -0.05 -0.04 0.89 0.92 3hd3B1 VAL 205 H 0.05 0.38 -0.48 -0.55 8.24 7.64 3hd3B1 VAL 205 HA -0.07 0.23 0.17 -0.75 4.13 3.71 3hd3B1 VAL 205 HB 0.01 0.14 -0.01 -0.04 2.12 2.22 3hd3B1 VAL 205 HG13 0.10 -0.04 -0.13 -0.04 0.97 0.86 3hd3B1 VAL 205 HG23 -0.45 -0.01 -0.11 -0.04 0.95 0.35 3hd3B1 LYS 206 H 0.02 0.01 -0.44 -0.55 8.42 7.45 3hd3B1 LYS 206 HA -0.05 0.20 0.56 -0.75 4.32 4.28 3hd3B1 LYS 206 HB2 0.05 -0.09 -0.15 -0.04 1.87 1.64 3hd3B1 LYS 206 HB3 0.08 -0.13 -0.07 -0.04 1.79 1.63 3hd3B1 LYS 206 HG2 0.03 -0.00 -0.21 -0.04 1.46 1.23 3hd3B1 LYS 206 HG3 0.02 0.06 -0.45 -0.04 1.46 1.05 3hd3B1 LYS 206 HD2 0.06 -0.07 -0.26 -0.04 1.69 1.37 3hd3B1 LYS 206 HD3 0.06 -0.10 -0.10 -0.04 1.68 1.51 3hd3B1 LYS 206 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.90 3hd3B1 LYS 206 HE3 0.02 0.11 -0.07 -0.04 2.99 3.02 3hd3B1 GLU 207 H -0.03 0.53 -0.29 -0.55 8.60 8.27 3hd3B1 GLU 207 HA -0.01 0.05 0.18 -0.75 4.29 3.75 3hd3B1 GLU 207 HB2 -0.03 0.08 0.06 -0.04 2.09 2.16 3hd3B1 GLU 207 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.92 3hd3B1 GLU 207 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 3hd3B1 GLU 207 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.28 3hd3B1 GLU 208 H -0.05 0.18 -0.27 -0.55 8.60 7.91 3hd3B1 GLU 208 HA -0.04 0.22 0.79 -0.75 4.29 4.51 3hd3B1 GLU 208 HB2 -0.05 -0.10 0.14 -0.04 2.09 2.04 3hd3B1 GLU 208 HB3 -0.04 -0.07 0.12 -0.04 1.99 1.97 3hd3B1 GLU 208 HG2 -0.03 -0.01 -0.53 -0.04 2.34 1.72 3hd3B1 GLU 208 HG3 -0.04 -0.07 -0.07 -0.04 2.34 2.12 3hd3B1 ALA 209 H -0.06 0.32 -0.05 -0.55 8.40 8.06 3hd3B1 ALA 209 HA -0.09 0.32 1.00 -0.75 4.34 4.82 3hd3B1 ALA 209 HB3 -0.13 0.03 0.02 -0.04 1.41 1.28 3hd3B1 SER 210 H -0.06 0.68 0.41 -0.55 8.46 8.93 3hd3B1 SER 210 HA -0.18 0.12 0.84 -0.75 4.49 4.52 3hd3B1 SER 210 HB2 0.15 0.12 0.11 -0.04 3.95 4.29 3hd3B1 SER 210 HB3 0.05 0.00 -0.18 -0.04 3.93 3.76 3hd3B1 SER 211 H -0.20 0.57 0.36 -0.55 8.46 8.65 3hd3B1 SER 211 HA -0.14 -0.00 0.81 -0.75 4.49 4.40 3hd3B1 SER 211 HB2 -0.23 0.03 -0.05 -0.04 3.95 3.66 3hd3B1 SER 211 HB3 -0.35 -0.06 0.01 -0.04 3.93 3.48 3hd3B1 ALA 212 H -0.62 0.08 0.12 -0.55 8.40 7.43 3hd3B1 ALA 212 HA -0.47 0.10 0.87 -0.75 4.34 4.08 3hd3B1 ALA 212 HB3 -0.24 0.01 0.04 -0.04 1.41 1.17 3hd3B1 VAL 213 H -0.05 0.62 0.30 -0.55 8.24 8.56 3hd3B1 VAL 213 HA 0.06 0.24 0.80 -0.75 4.13 4.48 3hd3B1 VAL 213 HB 0.02 -0.14 -0.10 -0.04 2.12 1.86 3hd3B1 VAL 213 HG13 0.04 0.00 -0.19 -0.04 0.97 0.79 3hd3B1 VAL 213 HG23 0.06 0.01 -0.28 -0.04 0.95 0.70 3hd3B1 VAL 214 H 0.06 0.34 0.01 -0.55 8.24 8.09 3hd3B1 VAL 214 HA 0.13 0.18 0.74 -0.75 4.13 4.42 3hd3B1 VAL 214 HB 0.08 0.08 0.04 -0.04 2.12 2.29 3hd3B1 VAL 214 HG13 0.21 0.06 0.08 -0.04 0.97 1.28 3hd3B1 VAL 214 HG23 0.26 0.01 -0.28 -0.04 0.95 0.90