============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 7 1.000 -0.534 -62.605 -18.263 -99.200 -91.000 TRP 16 1.040 -2.328 -68.484 -17.653 -99.200 -91.000 TRP6 16 1.020 -1.261 -67.806 -19.648 -99.200 -91.000 HIS 19 0.900 7.008 -80.209 -16.011 -99.200 -91.000 TYR 21 0.840 5.967 -73.821 -8.479 -99.200 -91.000 TRP 25 1.040 8.000 -70.017 -19.103 -99.200 -91.000 TRP6 25 1.020 8.108 -67.990 -20.294 -99.200 -91.000 TYR 38 0.840 -0.985 -59.730 -11.655 -99.200 -91.000 TYR 40 0.840 2.761 -66.763 -15.790 -99.200 -91.000 TRP 53 1.040 7.919 -77.172 -21.926 -99.200 -91.000 TRP6 53 1.020 6.833 -77.140 -24.030 -99.200 -91.000 TRP 58 1.040 -9.630 -77.524 -22.155 -99.200 -91.000 TRP6 58 1.020 -11.802 -78.442 -21.957 -99.200 -91.000 TYR 60 0.840 -15.190 -74.831 -22.169 -99.200 -91.000 PHE 68 1.000 -6.803 -64.701 -37.045 -99.200 -91.000 PHE 73 1.000 7.956 -61.249 -27.980 -99.200 -91.000 PHE 81 1.000 21.478 -61.637 -19.206 -99.200 -91.000 PHE 92 1.000 8.377 -66.068 -26.587 -99.200 -91.000 TYR 95 0.840 6.157 -76.564 -28.849 -99.200 -91.000 TYR 96 0.840 -2.177 -76.362 -32.053 -99.200 -91.000 TYR 103 0.840 -4.765 -83.716 -21.758 -99.200 -91.000 PHE 107 1.000 3.152 -79.115 -20.574 -99.200 -91.000 PHE 112 1.000 0.542 -78.698 -24.876 -99.200 -91.000 PHE 129 1.000 16.823 -53.679 -19.278 -99.200 -91.000 HIS 133 0.900 13.998 -45.914 -26.499 -99.200 -91.000 PHE 151 1.000 -7.769 -72.771 -27.901 -99.200 -91.000 TYR 152 0.840 -5.134 -77.633 -21.897 -99.200 -91.000 PHE 155 1.000 2.749 -68.701 -24.302 -99.200 -91.000 TYR 170 0.840 -7.688 -61.779 -32.497 -99.200 -91.000 TYR 171 0.840 -14.370 -67.307 -32.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpnE1 GLU 1 HA -0.02 0.01 0.26 -0.75 4.29 3.79 3hpnE1 GLU 1 HB2 -0.17 -0.02 -0.03 -0.04 2.09 1.83 3hpnE1 GLU 1 HB3 -0.24 -0.04 -0.12 -0.04 1.99 1.55 3hpnE1 GLU 1 HG2 -0.11 -0.02 -0.03 -0.04 2.34 2.15 3hpnE1 GLU 1 HG3 -0.15 0.01 0.00 -0.04 2.34 2.16 3hpnE1 VAL 2 H -0.14 0.49 0.28 -0.55 8.24 8.32 3hpnE1 VAL 2 HA -0.07 0.16 0.93 -0.75 4.13 4.39 3hpnE1 VAL 2 HB -0.86 -0.07 0.15 -0.04 2.12 1.30 3hpnE1 VAL 2 HG13 0.03 0.00 -0.14 -0.04 0.97 0.83 3hpnE1 VAL 2 HG23 -0.21 0.01 -0.06 -0.04 0.95 0.65 3hpnE1 VAL 3 H 0.03 0.19 0.12 -0.55 8.24 8.04 3hpnE1 VAL 3 HA 0.20 0.13 0.66 -0.75 4.13 4.36 3hpnE1 VAL 3 HB 0.06 0.00 0.09 -0.04 2.12 2.23 3hpnE1 VAL 3 HG13 0.13 -0.01 -0.20 -0.04 0.97 0.84 3hpnE1 VAL 3 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 3hpnE1 LEU 4 H 0.23 0.78 0.52 -0.55 8.37 9.35 3hpnE1 LEU 4 HA 0.13 0.15 0.81 -0.75 4.35 4.68 3hpnE1 LEU 4 HB2 0.25 -0.02 0.02 -0.04 1.64 1.85 3hpnE1 LEU 4 HB3 0.12 0.00 -0.00 -0.04 1.64 1.72 3hpnE1 LEU 4 HG 0.36 -0.02 -0.08 -0.04 1.64 1.86 3hpnE1 LEU 4 HD13 0.28 0.03 -0.10 -0.04 0.93 1.10 3hpnE1 LEU 4 HD23 0.25 0.01 -0.18 -0.04 0.89 0.93 3hpnE1 LEU 5 H 0.19 0.37 0.31 -0.55 8.37 8.70 3hpnE1 LEU 5 HA 0.15 0.15 0.72 -0.75 4.35 4.62 3hpnE1 LEU 5 HB2 0.08 0.14 -0.16 -0.04 1.64 1.67 3hpnE1 LEU 5 HB3 0.19 -0.09 0.01 -0.04 1.64 1.71 3hpnE1 LEU 5 HG 0.36 -0.01 -0.20 -0.04 1.64 1.75 3hpnE1 LEU 5 HD13 0.29 0.00 0.04 -0.04 0.93 1.22 3hpnE1 LEU 5 HD23 0.08 0.00 -0.07 -0.04 0.89 0.86 3hpnE1 ASP 6 H 0.20 0.25 0.06 -0.55 8.40 8.37 3hpnE1 ASP 6 HA 0.23 0.20 0.92 -0.75 4.63 5.23 3hpnE1 ASP 6 HB2 0.13 0.05 -0.21 -0.04 2.71 2.63 3hpnE1 ASP 6 HB3 0.10 0.01 0.11 -0.04 2.70 2.88 3hpnE1 PHE 7 H 0.40 0.62 0.27 -0.55 8.34 9.06 3hpnE1 PHE 7 HA 0.14 0.13 0.24 -0.75 4.62 4.38 3hpnE1 PHE 7 HB2 0.21 0.07 0.08 -0.04 3.15 3.48 3hpnE1 PHE 7 HB3 0.10 -0.36 0.21 -0.04 3.06 2.97 3hpnE1 PHE 7 HD2 -0.40 0.07 -0.21 -0.04 7.28 6.70 3hpnE1 PHE 7 HE2 -0.26 0.19 -0.19 -0.04 7.38 7.08 3hpnE1 PHE 7 HZ -0.20 -0.08 -0.38 -0.04 7.32 6.63 3hpnE1 ALA 8 H 0.20 -0.04 0.02 -0.55 8.40 8.03 3hpnE1 ALA 8 HA -0.20 0.12 0.43 -0.75 4.34 3.94 3hpnE1 ALA 8 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 3hpnE1 ALA 9 H 0.02 0.08 -0.42 -0.55 8.40 7.54 3hpnE1 ALA 9 HA -0.01 0.14 0.62 -0.75 4.34 4.34 3hpnE1 ALA 9 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 3hpnE1 ALA 10 H -0.01 0.13 0.11 -0.55 8.40 8.10 3hpnE1 ALA 10 HA -0.04 0.12 -0.07 -0.75 4.34 3.59 3hpnE1 ALA 10 HB3 -0.00 0.02 0.18 -0.04 1.41 1.57 3hpnE1 GLY 11 H -0.11 0.36 0.74 -0.55 8.43 8.87 3hpnE1 GLY 11 HA2 -0.12 -0.03 0.34 -0.51 4.01 3.69 3hpnE1 GLY 11 HA3 -0.03 0.18 0.80 -0.51 4.01 4.45 3hpnE1 GLY 12 H -0.12 0.49 0.41 -0.55 8.43 8.67 3hpnE1 GLY 12 HA2 0.13 0.03 0.50 -0.51 4.01 4.15 3hpnE1 GLY 12 HA3 -0.00 0.23 0.44 -0.51 4.01 4.17 3hpnE1 GLU 13 H -0.37 0.02 -0.21 -0.55 8.60 7.49 3hpnE1 GLU 13 HA -0.34 0.09 0.41 -0.75 4.29 3.70 3hpnE1 GLU 13 HB2 -0.51 -0.03 0.03 -0.04 2.09 1.55 3hpnE1 GLU 13 HB3 -0.93 0.05 0.01 -0.04 1.99 1.08 3hpnE1 GLU 13 HG2 -0.52 0.02 -0.36 -0.04 2.34 1.44 3hpnE1 GLU 13 HG3 -1.80 -0.01 -0.10 -0.04 2.34 0.39 3hpnE1 LEU 14 H -0.02 0.28 -0.45 -0.55 8.37 7.64 3hpnE1 LEU 14 HA 0.07 0.08 0.78 -0.75 4.35 4.51 3hpnE1 LEU 14 HB2 0.06 0.20 0.11 -0.04 1.64 1.97 3hpnE1 LEU 14 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 3hpnE1 LEU 14 HG 0.01 -0.01 0.02 -0.04 1.64 1.63 3hpnE1 LEU 14 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.65 3hpnE1 LEU 14 HD23 -0.05 -0.02 0.06 -0.04 0.89 0.83 3hpnE1 GLY 15 H 0.23 0.13 0.16 -0.55 8.43 8.40 3hpnE1 GLY 15 HA2 0.20 -0.01 0.26 -0.51 4.01 3.95 3hpnE1 GLY 15 HA3 0.25 0.13 0.34 -0.51 4.01 4.22 3hpnE1 TRP 16 H 0.56 0.08 -0.06 -0.55 7.97 8.01 3hpnE1 TRP 16 HA 0.06 0.25 0.80 -0.75 4.62 4.99 3hpnE1 TRP 16 HB2 0.11 -0.04 -0.07 -0.04 3.23 3.19 3hpnE1 TRP 16 HB3 -0.17 0.05 -0.10 -0.04 3.23 2.98 3hpnE1 TRP 16 HD1 0.15 -0.11 -0.75 -0.04 7.22 6.47 3hpnE1 TRP 16 HE1 0.20 0.21 -0.02 -0.04 10.20 10.55 3hpnE1 TRP 16 HE3 -0.43 -0.01 -0.28 -0.04 7.59 6.82 3hpnE1 TRP 16 HZ2 0.26 -0.02 -0.03 -0.04 7.44 7.61 3hpnE1 TRP 16 HZ3 -0.27 -0.03 -0.17 -0.04 7.13 6.62 3hpnE1 TRP 16 HH2 0.03 -0.06 -0.09 -0.04 7.19 7.03 3hpnE1 LEU 17 H 0.07 0.64 0.26 -0.55 8.37 8.80 3hpnE1 LEU 17 HA 0.12 0.10 0.76 -0.75 4.35 4.57 3hpnE1 LEU 17 HB2 0.03 0.03 -0.07 -0.04 1.64 1.59 3hpnE1 LEU 17 HB3 -0.07 0.01 0.07 -0.04 1.64 1.60 3hpnE1 LEU 17 HG 0.03 0.00 -0.01 -0.04 1.64 1.63 3hpnE1 LEU 17 HD13 -0.00 0.04 -0.03 -0.04 0.93 0.89 3hpnE1 LEU 17 HD23 -0.17 -0.02 -0.35 -0.04 0.89 0.30 3hpnE1 THR 18 H 0.17 0.22 0.17 -0.55 8.28 8.29 3hpnE1 THR 18 HA 0.10 0.32 1.10 -0.75 4.39 5.15 3hpnE1 THR 18 HB 0.27 0.06 0.02 -0.04 4.32 4.63 3hpnE1 THR 18 HG23 0.23 0.01 -0.20 -0.04 1.22 1.22 3hpnE1 HIS 19 H 0.22 0.70 0.26 -0.55 8.41 9.05 3hpnE1 HIS 19 HA 0.14 -0.02 0.67 -0.75 4.63 4.66 3hpnE1 HIS 19 HB2 0.03 0.06 -0.17 -0.04 3.26 3.14 3hpnE1 HIS 19 HB3 -0.05 -0.04 0.01 -0.04 3.20 3.08 3hpnE1 HIS 19 HD2 0.12 -0.03 -0.13 -0.04 6.97 6.88 3hpnE1 HIS 19 HE1 0.04 0.00 0.04 -0.04 7.75 7.79 3hpnE1 PRO 20 HA -0.34 0.09 0.44 -0.51 4.44 4.12 3hpnE1 PRO 20 HB2 -0.06 0.03 -0.06 -0.04 2.28 2.15 3hpnE1 PRO 20 HB3 -0.20 0.06 0.14 -0.04 2.02 1.99 3hpnE1 PRO 20 HG2 -0.05 -0.05 0.09 -0.04 2.03 1.98 3hpnE1 PRO 20 HG3 -0.10 0.11 0.14 -0.04 2.03 2.13 3hpnE1 PRO 20 HD2 0.04 -0.09 0.30 -0.04 3.68 3.90 3hpnE1 PRO 20 HD3 0.07 0.38 0.60 -0.04 3.65 4.65 3hpnE1 TYR 21 H 0.15 0.16 0.17 -0.55 8.29 8.22 3hpnE1 TYR 21 HA 0.08 0.21 0.73 -0.75 4.56 4.82 3hpnE1 TYR 21 HB2 0.09 0.18 0.11 -0.04 3.06 3.40 3hpnE1 TYR 21 HB3 0.06 -0.05 0.15 -0.04 2.98 3.11 3hpnE1 TYR 21 HD2 0.08 -0.00 -0.06 -0.04 7.15 7.12 3hpnE1 TYR 21 HE2 0.07 -0.00 0.00 -0.04 6.85 6.88 3hpnE1 GLY 22 H -0.58 0.29 -0.02 -0.55 8.43 7.58 3hpnE1 GLY 22 HA2 -0.61 0.02 0.32 -0.51 4.01 3.23 3hpnE1 GLY 22 HA3 -0.21 0.18 0.83 -0.51 4.01 4.29 3hpnE1 LYS 23 H -0.11 0.06 -0.43 -0.55 8.42 7.39 3hpnE1 LYS 23 HA -0.09 0.22 0.83 -0.75 4.32 4.53 3hpnE1 LYS 23 HB2 -0.07 -0.08 0.10 -0.04 1.87 1.79 3hpnE1 LYS 23 HB3 -0.08 -0.01 0.09 -0.04 1.79 1.76 3hpnE1 LYS 23 HG2 -0.06 0.02 -0.02 -0.04 1.46 1.36 3hpnE1 LYS 23 HG3 -0.07 0.01 -0.33 -0.04 1.46 1.03 3hpnE1 LYS 23 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 3hpnE1 LYS 23 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 3hpnE1 LYS 23 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.83 3hpnE1 LYS 23 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 3hpnE1 GLY 24 H -0.07 0.03 0.02 -0.55 8.43 7.87 3hpnE1 GLY 24 HA2 -0.19 -0.09 0.21 -0.51 4.01 3.42 3hpnE1 GLY 24 HA3 -0.04 -0.03 0.40 -0.51 4.01 3.83 3hpnE1 TRP 25 H 0.21 0.02 0.05 -0.55 7.97 7.70 3hpnE1 TRP 25 HA 0.02 0.15 0.33 -0.75 4.62 4.38 3hpnE1 TRP 25 HB2 0.04 0.03 0.01 -0.04 3.23 3.27 3hpnE1 TRP 25 HB3 0.10 -0.02 -0.11 -0.04 3.23 3.16 3hpnE1 TRP 25 HD1 -0.01 0.03 -0.51 -0.04 7.22 6.68 3hpnE1 TRP 25 HE1 -0.13 0.24 -0.11 -0.04 10.20 10.16 3hpnE1 TRP 25 HE3 -0.01 -0.04 -0.44 -0.04 7.59 7.06 3hpnE1 TRP 25 HZ2 -0.15 -0.03 -0.34 -0.04 7.44 6.88 3hpnE1 TRP 25 HZ3 -0.24 0.14 -0.20 -0.04 7.13 6.79 3hpnE1 TRP 25 HH2 -0.63 -0.01 -0.16 -0.04 7.19 6.34 3hpnE1 ASP 26 H 0.37 0.24 0.33 -0.55 8.40 8.80 3hpnE1 ASP 26 HA 0.18 0.09 0.89 -0.75 4.63 5.03 3hpnE1 ASP 26 HB2 0.04 0.23 -0.07 -0.04 2.71 2.86 3hpnE1 ASP 26 HB3 0.04 -0.09 0.09 -0.04 2.70 2.70 3hpnE1 LEU 27 H 0.03 0.14 0.16 -0.55 8.37 8.14 3hpnE1 LEU 27 HA -0.65 0.25 0.90 -0.75 4.35 4.11 3hpnE1 LEU 27 HB2 -0.58 -0.02 0.12 -0.04 1.64 1.12 3hpnE1 LEU 27 HB3 -0.09 -0.03 0.17 -0.04 1.64 1.65 3hpnE1 LEU 27 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 3hpnE1 LEU 27 HD13 -0.45 0.05 -0.03 -0.04 0.93 0.45 3hpnE1 LEU 27 HD23 -0.11 -0.00 -0.02 -0.04 0.89 0.72 3hpnE1 MET 28 H -0.09 0.67 0.44 -0.55 8.47 8.93 3hpnE1 MET 28 HA -0.03 0.17 0.98 -0.75 4.52 4.88 3hpnE1 MET 28 HB2 -0.02 -0.04 -0.06 -0.04 2.15 1.98 3hpnE1 MET 28 HB3 -0.03 0.00 -0.05 -0.04 2.03 1.91 3hpnE1 MET 28 HG2 -0.02 0.04 -0.56 -0.04 2.63 2.05 3hpnE1 MET 28 HG3 -0.00 0.05 -0.11 -0.04 2.56 2.46 3hpnE1 MET 28 HE3 -0.00 0.01 -0.11 -0.04 2.10 1.96 3hpnE1 GLN 29 H -0.10 0.19 0.11 -0.55 8.47 8.13 3hpnE1 GLN 29 HA -0.44 0.22 0.93 -0.75 4.36 4.31 3hpnE1 GLN 29 HB2 -0.47 -0.03 -0.06 -0.04 2.15 1.55 3hpnE1 GLN 29 HB3 -0.21 -0.03 0.10 -0.04 2.02 1.85 3hpnE1 GLN 29 HG2 -0.35 0.14 -0.32 -0.04 2.40 1.83 3hpnE1 GLN 29 HG3 -1.05 -0.04 -0.12 -0.04 2.39 1.14 3hpnE1 GLN 29 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 3hpnE1 GLN 29 HE22 -0.17 -0.01 -0.07 -0.04 7.69 7.40 3hpnE1 ASN 30 H -0.16 0.67 0.25 -0.55 8.53 8.73 3hpnE1 ASN 30 HA -0.08 0.13 0.82 -0.75 4.76 4.88 3hpnE1 ASN 30 HB2 -0.06 0.12 0.09 -0.04 2.88 2.98 3hpnE1 ASN 30 HB3 -0.04 -0.01 0.02 -0.04 2.79 2.71 3hpnE1 ASN 30 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.85 3hpnE1 ASN 30 HD22 -0.05 0.09 0.08 -0.04 7.74 7.82 3hpnE1 ILE 31 H -0.06 0.24 0.13 -0.55 8.25 8.01 3hpnE1 ILE 31 HA -0.08 0.37 0.90 -0.75 4.18 4.62 3hpnE1 ILE 31 HB -0.05 -0.03 0.04 -0.04 1.89 1.81 3hpnE1 ILE 31 HG12 -0.10 0.08 -0.30 -0.04 1.49 1.12 3hpnE1 ILE 31 HG13 -0.09 -0.05 -0.52 -0.04 1.21 0.50 3hpnE1 ILE 31 HG23 -0.04 -0.03 -0.32 -0.04 0.93 0.50 3hpnE1 ILE 31 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 3hpnE1 MET 32 H -0.04 0.77 0.14 -0.55 8.47 8.79 3hpnE1 MET 32 HA -0.02 0.10 0.79 -0.75 4.52 4.64 3hpnE1 MET 32 HB2 -0.02 0.01 -0.13 -0.04 2.15 1.98 3hpnE1 MET 32 HB3 -0.02 0.05 0.06 -0.04 2.03 2.08 3hpnE1 MET 32 HG2 -0.01 0.02 -0.04 -0.04 2.63 2.55 3hpnE1 MET 32 HG3 -0.01 0.01 -0.17 -0.04 2.56 2.35 3hpnE1 MET 32 HE3 -0.01 0.01 0.00 -0.04 2.10 2.07 3hpnE1 ASN 33 H -0.01 0.18 0.09 -0.55 8.53 8.23 3hpnE1 ASN 33 HA -0.01 0.04 0.32 -0.75 4.76 4.35 3hpnE1 ASN 33 HB2 -0.01 0.13 0.10 -0.04 2.88 3.06 3hpnE1 ASN 33 HB3 -0.01 0.03 0.19 -0.04 2.79 2.95 3hpnE1 ASN 33 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 3hpnE1 ASN 33 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 3hpnE1 ASP 34 H -0.02 0.05 -0.25 -0.55 8.40 7.64 3hpnE1 ASP 34 HA -0.02 -0.02 0.16 -0.75 4.63 4.00 3hpnE1 ASP 34 HB2 -0.01 0.16 -0.23 -0.04 2.71 2.59 3hpnE1 ASP 34 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 3hpnE1 MET 35 H -0.02 0.46 -0.83 -0.55 8.47 7.54 3hpnE1 MET 35 HA -0.01 0.19 0.90 -0.75 4.52 4.85 3hpnE1 MET 35 HB2 -0.02 0.07 0.12 -0.04 2.15 2.29 3hpnE1 MET 35 HB3 -0.01 0.05 -0.00 -0.04 2.03 2.02 3hpnE1 MET 35 HG2 -0.01 0.14 0.01 -0.04 2.63 2.74 3hpnE1 MET 35 HG3 -0.01 -0.07 0.03 -0.04 2.56 2.47 3hpnE1 MET 35 HE3 0.00 0.00 0.06 -0.04 2.10 2.12 3hpnE1 PRO 36 HA -0.14 0.16 0.73 -0.51 4.44 4.67 3hpnE1 PRO 36 HB2 -0.08 -0.02 -0.04 -0.04 2.28 2.11 3hpnE1 PRO 36 HB3 -0.11 0.00 0.05 -0.04 2.02 1.92 3hpnE1 PRO 36 HG2 0.06 0.00 0.13 -0.04 2.03 2.17 3hpnE1 PRO 36 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 3hpnE1 PRO 36 HD2 -0.00 0.07 0.29 -0.04 3.68 4.00 3hpnE1 PRO 36 HD3 -0.01 0.24 0.14 -0.04 3.65 3.97 3hpnE1 ILE 37 H -0.18 1.00 0.31 -0.55 8.25 8.83 3hpnE1 ILE 37 HA -0.03 0.12 0.84 -0.75 4.18 4.35 3hpnE1 ILE 37 HB -0.01 0.05 0.02 -0.04 1.89 1.90 3hpnE1 ILE 37 HG12 -0.02 -0.11 -0.15 -0.04 1.49 1.18 3hpnE1 ILE 37 HG13 0.03 0.16 -0.11 -0.04 1.21 1.25 3hpnE1 ILE 37 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.62 3hpnE1 ILE 37 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 3hpnE1 TYR 38 H 0.09 0.18 0.11 -0.55 8.29 8.11 3hpnE1 TYR 38 HA -0.05 0.25 0.79 -0.75 4.56 4.79 3hpnE1 TYR 38 HB2 -0.39 0.01 0.04 -0.04 3.06 2.68 3hpnE1 TYR 38 HB3 -0.14 -0.00 -0.01 -0.04 2.98 2.79 3hpnE1 TYR 38 HD2 -0.15 0.05 -0.13 -0.04 7.15 6.88 3hpnE1 TYR 38 HE2 -0.08 0.02 -0.11 -0.04 6.85 6.64 3hpnE1 MET 39 H 0.12 0.45 0.39 -0.55 8.47 8.88 3hpnE1 MET 39 HA 0.25 0.21 0.65 -0.75 4.52 4.88 3hpnE1 MET 39 HB2 0.07 -0.03 -0.20 -0.04 2.15 1.95 3hpnE1 MET 39 HB3 0.10 0.07 -0.30 -0.04 2.03 1.86 3hpnE1 MET 39 HG2 0.02 0.09 -0.02 -0.04 2.63 2.67 3hpnE1 MET 39 HG3 0.04 -0.04 -0.35 -0.04 2.56 2.17 3hpnE1 MET 39 HE3 0.02 0.01 -0.20 -0.04 2.10 1.90 3hpnE1 TYR 40 H -0.08 0.57 0.28 -0.55 8.29 8.51 3hpnE1 TYR 40 HA 0.05 0.31 0.98 -0.75 4.56 5.14 3hpnE1 TYR 40 HB2 -0.56 0.01 0.11 -0.04 3.06 2.58 3hpnE1 TYR 40 HB3 -0.17 -0.04 -0.06 -0.04 2.98 2.67 3hpnE1 TYR 40 HD2 -0.45 -0.04 -0.24 -0.04 7.15 6.37 3hpnE1 TYR 40 HE2 -0.25 0.04 -0.15 -0.04 6.85 6.45 3hpnE1 SER 41 H 0.28 0.56 0.33 -0.55 8.46 9.09 3hpnE1 SER 41 HA 0.17 0.31 1.13 -0.75 4.49 5.34 3hpnE1 SER 41 HB2 0.07 -0.07 -0.27 -0.04 3.95 3.64 3hpnE1 SER 41 HB3 0.05 0.06 -0.00 -0.04 3.93 3.99 3hpnE1 VAL 42 H -0.18 0.59 0.30 -0.55 8.24 8.40 3hpnE1 VAL 42 HA -0.21 0.19 0.52 -0.75 4.13 3.88 3hpnE1 VAL 42 HB -0.79 0.07 -0.34 -0.04 2.12 1.02 3hpnE1 VAL 42 HG13 -1.36 0.01 -0.06 -0.04 0.97 -0.49 3hpnE1 VAL 42 HG23 -0.44 -0.01 -0.13 -0.04 0.95 0.34 3hpnE1 CYS 43 H -0.17 0.21 -0.02 -0.55 8.50 7.97 3hpnE1 CYS 43 HA -0.14 0.27 0.69 -0.75 4.58 4.65 3hpnE1 CYS 43 HB2 -0.03 0.02 -0.23 -0.04 2.97 2.69 3hpnE1 CYS 43 HB3 -0.05 0.03 0.12 -0.04 2.97 3.03 3hpnE1 ASN 44 H -0.21 0.17 -0.08 -0.55 8.53 7.86 3hpnE1 ASN 44 HA -0.15 0.16 0.88 -0.75 4.76 4.89 3hpnE1 ASN 44 HB2 -0.16 -0.02 0.16 -0.04 2.88 2.82 3hpnE1 ASN 44 HB3 -0.12 0.05 0.11 -0.04 2.79 2.79 3hpnE1 ASN 44 HD21 -0.12 0.02 -0.10 -0.04 7.03 6.79 3hpnE1 ASN 44 HD22 -0.14 -0.02 -0.00 -0.04 7.74 7.53 3hpnE1 VAL 45 H -0.28 0.34 -0.24 -0.55 8.24 7.51 3hpnE1 VAL 45 HA -0.21 0.31 0.41 -0.75 4.13 3.88 3hpnE1 VAL 45 HB -0.45 0.03 0.07 -0.04 2.12 1.72 3hpnE1 VAL 45 HG13 -0.29 0.02 -0.32 -0.04 0.97 0.34 3hpnE1 VAL 45 HG23 -1.39 0.02 -0.08 -0.04 0.95 -0.54 3hpnE1 MET 46 H -0.19 0.04 -0.14 -0.55 8.47 7.63 3hpnE1 MET 46 HA -0.12 0.11 0.51 -0.75 4.52 4.25 3hpnE1 MET 46 HB2 -0.10 0.01 0.02 -0.04 2.15 2.04 3hpnE1 MET 46 HB3 -0.07 0.01 0.09 -0.04 2.03 2.02 3hpnE1 MET 46 HG2 -0.20 -0.04 -0.03 -0.04 2.63 2.32 3hpnE1 MET 46 HG3 -0.07 0.03 -0.00 -0.04 2.56 2.48 3hpnE1 MET 46 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 3hpnE1 SER 47 H -0.10 0.18 -0.26 -0.55 8.46 7.73 3hpnE1 SER 47 HA -0.05 0.14 0.86 -0.75 4.49 4.68 3hpnE1 SER 47 HB2 -0.05 0.10 -0.03 -0.04 3.95 3.93 3hpnE1 SER 47 HB3 -0.05 0.01 -0.02 -0.04 3.93 3.84 3hpnE1 GLY 48 H -0.03 0.07 0.07 -0.55 8.43 7.99 3hpnE1 GLY 48 HA2 -0.04 0.19 0.35 -0.51 4.01 4.00 3hpnE1 GLY 48 HA3 -0.03 0.01 0.34 -0.51 4.01 3.82 3hpnE1 ASP 49 H -0.02 0.16 0.17 -0.55 8.40 8.17 3hpnE1 ASP 49 HA 0.00 0.04 0.31 -0.75 4.63 4.22 3hpnE1 ASP 49 HB2 -0.01 0.18 -0.22 -0.04 2.71 2.62 3hpnE1 ASP 49 HB3 0.00 -0.01 0.13 -0.04 2.70 2.78 3hpnE1 GLN 50 H -0.03 0.12 -0.26 -0.55 8.47 7.75 3hpnE1 GLN 50 HA -0.04 0.02 0.45 -0.75 4.36 4.04 3hpnE1 GLN 50 HB2 -0.08 0.09 -0.49 -0.04 2.15 1.63 3hpnE1 GLN 50 HB3 -0.11 -0.14 -0.15 -0.04 2.02 1.57 3hpnE1 GLN 50 HG2 -0.08 0.24 -0.04 -0.04 2.40 2.48 3hpnE1 GLN 50 HG3 -0.12 0.03 0.05 -0.04 2.39 2.31 3hpnE1 GLN 50 HE21 -0.06 -0.12 -0.10 -0.04 6.97 6.65 3hpnE1 GLN 50 HE22 -0.06 0.32 -0.26 -0.04 7.69 7.65 3hpnE1 ASP 51 H 0.00 0.12 0.07 -0.55 8.40 8.05 3hpnE1 ASP 51 HA 0.00 0.18 0.61 -0.75 4.63 4.66 3hpnE1 ASP 51 HB2 0.10 0.08 -0.13 -0.04 2.71 2.72 3hpnE1 ASP 51 HB3 0.14 -0.03 0.20 -0.04 2.70 2.98 3hpnE1 ASN 52 H -0.10 0.59 0.21 -0.55 8.53 8.68 3hpnE1 ASN 52 HA 0.17 0.28 1.13 -0.75 4.76 5.59 3hpnE1 ASN 52 HB2 -0.32 -0.08 0.18 -0.04 2.88 2.63 3hpnE1 ASN 52 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.82 3hpnE1 ASN 52 HD21 -0.15 0.06 0.00 -0.04 7.03 6.90 3hpnE1 ASN 52 HD22 -0.27 -0.04 -0.01 -0.04 7.74 7.38 3hpnE1 TRP 53 H 0.44 0.82 0.51 -0.55 7.97 9.19 3hpnE1 TRP 53 HA 0.17 0.34 1.10 -0.75 4.62 5.47 3hpnE1 TRP 53 HB2 -0.02 0.14 0.18 -0.04 3.23 3.50 3hpnE1 TRP 53 HB3 -0.44 -0.05 -0.10 -0.04 3.23 2.60 3hpnE1 TRP 53 HD1 0.14 0.24 -0.14 -0.04 7.22 7.41 3hpnE1 TRP 53 HE1 0.04 0.02 -0.13 -0.04 10.20 10.08 3hpnE1 TRP 53 HE3 -0.24 0.00 -0.26 -0.04 7.59 7.05 3hpnE1 TRP 53 HZ2 -0.23 0.02 -0.12 -0.04 7.44 7.08 3hpnE1 TRP 53 HZ3 -0.49 -0.02 -0.27 -0.04 7.13 6.31 3hpnE1 TRP 53 HH2 -1.59 0.04 -0.17 -0.04 7.19 5.44 3hpnE1 LEU 54 H -0.09 0.60 0.39 -0.55 8.37 8.72 3hpnE1 LEU 54 HA -0.17 0.31 0.94 -0.75 4.35 4.68 3hpnE1 LEU 54 HB2 -1.36 -0.03 0.01 -0.04 1.64 0.21 3hpnE1 LEU 54 HB3 -0.89 -0.05 0.18 -0.04 1.64 0.84 3hpnE1 LEU 54 HG 0.06 -0.00 -0.33 -0.04 1.64 1.32 3hpnE1 LEU 54 HD13 -0.66 0.05 -0.12 -0.04 0.93 0.16 3hpnE1 LEU 54 HD23 -1.08 -0.02 -0.11 -0.04 0.89 -0.36 3hpnE1 ARG 55 H -0.14 0.79 0.28 -0.55 8.46 8.84 3hpnE1 ARG 55 HA -0.13 0.21 1.21 -0.75 4.34 4.88 3hpnE1 ARG 55 HB2 -0.63 -0.11 -0.13 -0.04 1.90 0.99 3hpnE1 ARG 55 HB3 -0.25 -0.04 0.07 -0.04 1.80 1.53 3hpnE1 ARG 55 HG2 0.05 0.21 -0.01 -0.04 1.67 1.87 3hpnE1 ARG 55 HG3 -0.05 -0.11 -0.13 -0.04 1.67 1.34 3hpnE1 ARG 55 HD2 -0.41 -0.07 -0.15 -0.04 3.22 2.55 3hpnE1 ARG 55 HD3 -0.06 -0.12 -0.16 -0.04 3.22 2.84 3hpnE1 THR 56 H -0.26 0.51 0.28 -0.55 8.28 8.26 3hpnE1 THR 56 HA -1.83 0.02 0.48 -0.75 4.39 2.30 3hpnE1 THR 56 HB -0.81 0.00 0.15 -0.04 4.32 3.62 3hpnE1 THR 56 HG23 -0.79 0.02 0.01 -0.04 1.22 0.42 3hpnE1 ASN 57 H -0.60 0.07 0.10 -0.55 8.53 7.56 3hpnE1 ASN 57 HA 0.07 0.09 0.64 -0.75 4.76 4.81 3hpnE1 ASN 57 HB2 0.05 -0.04 0.12 -0.04 2.88 2.97 3hpnE1 ASN 57 HB3 0.04 0.14 0.17 -0.04 2.79 3.09 3hpnE1 ASN 57 HD21 -0.06 -0.07 -0.11 -0.04 7.03 6.75 3hpnE1 ASN 57 HD22 -0.07 0.33 -0.20 -0.04 7.74 7.76 3hpnE1 TRP 58 H 0.23 0.05 0.12 -0.55 7.97 7.82 3hpnE1 TRP 58 HA -0.96 0.12 0.53 -0.75 4.62 3.55 3hpnE1 TRP 58 HB2 -0.17 -0.07 0.12 -0.04 3.23 3.07 3hpnE1 TRP 58 HB3 -0.31 -0.00 0.05 -0.04 3.23 2.93 3hpnE1 TRP 58 HD1 -1.64 0.11 -0.12 -0.04 7.22 5.53 3hpnE1 TRP 58 HE1 -0.34 -0.02 -0.33 -0.04 10.20 9.47 3hpnE1 TRP 58 HE3 -0.34 0.02 -0.08 -0.04 7.59 7.14 3hpnE1 TRP 58 HZ2 -0.19 0.11 -0.38 -0.04 7.44 6.94 3hpnE1 TRP 58 HZ3 -0.17 0.03 -0.07 -0.04 7.13 6.88 3hpnE1 TRP 58 HH2 -0.12 0.12 -0.20 -0.04 7.19 6.94 3hpnE1 VAL 59 H -0.97 0.59 0.34 -0.55 8.24 7.65 3hpnE1 VAL 59 HA -0.55 0.17 0.99 -0.75 4.13 3.99 3hpnE1 VAL 59 HB -1.85 -0.03 0.05 -0.04 2.12 0.25 3hpnE1 VAL 59 HG13 -0.35 0.06 -0.14 -0.04 0.97 0.49 3hpnE1 VAL 59 HG23 -0.34 0.04 -0.14 -0.04 0.95 0.47 3hpnE1 TYR 60 H -0.39 0.15 0.11 -0.55 8.29 7.62 3hpnE1 TYR 60 HA -0.73 0.14 0.67 -0.75 4.56 3.88 3hpnE1 TYR 60 HB2 -0.26 0.01 0.11 -0.04 3.06 2.87 3hpnE1 TYR 60 HB3 -0.26 -0.06 0.05 -0.04 2.98 2.66 3hpnE1 TYR 60 HD2 -0.32 0.05 0.05 -0.04 7.15 6.89 3hpnE1 TYR 60 HE2 -0.11 0.01 -0.02 -0.04 6.85 6.69 3hpnE1 ARG 61 H -0.10 0.80 0.36 -0.55 8.46 8.97 3hpnE1 ARG 61 HA 0.14 0.04 0.43 -0.75 4.34 4.20 3hpnE1 ARG 61 HB2 0.08 -0.09 -0.20 -0.04 1.90 1.65 3hpnE1 ARG 61 HB3 -0.01 0.11 0.04 -0.04 1.80 1.90 3hpnE1 ARG 61 HG2 -0.09 0.03 -0.43 -0.04 1.67 1.15 3hpnE1 ARG 61 HG3 -0.06 -0.16 -0.17 -0.04 1.67 1.24 3hpnE1 ARG 61 HD2 -0.07 0.16 -0.40 -0.04 3.22 2.87 3hpnE1 ARG 61 HD3 0.00 -0.23 -0.32 -0.04 3.22 2.63 3hpnE1 GLY 62 H -0.01 0.06 -0.02 -0.55 8.43 7.91 3hpnE1 GLY 62 HA2 -0.03 0.02 0.29 -0.51 4.01 3.77 3hpnE1 GLY 62 HA3 -0.03 -0.00 0.53 -0.51 4.01 3.99 3hpnE1 GLU 63 H -0.07 0.09 0.14 -0.55 8.60 8.22 3hpnE1 GLU 63 HA -0.06 0.24 0.73 -0.75 4.29 4.43 3hpnE1 GLU 63 HB2 -0.01 0.00 0.11 -0.04 2.09 2.16 3hpnE1 GLU 63 HB3 0.00 -0.03 0.00 -0.04 1.99 1.92 3hpnE1 GLU 63 HG2 0.07 -0.04 0.05 -0.04 2.34 2.38 3hpnE1 GLU 63 HG3 0.08 0.01 -0.17 -0.04 2.34 2.21 3hpnE1 ALA 64 H -0.42 0.36 -0.17 -0.55 8.40 7.63 3hpnE1 ALA 64 HA -0.67 -0.06 0.38 -0.75 4.34 3.24 3hpnE1 ALA 64 HB3 -0.79 0.01 -0.02 -0.04 1.41 0.57 3hpnE1 GLU 65 H -0.14 -0.01 0.24 -0.55 8.60 8.13 3hpnE1 GLU 65 HA -0.12 0.36 0.97 -0.75 4.29 4.74 3hpnE1 GLU 65 HB2 -0.05 -0.02 0.17 -0.04 2.09 2.15 3hpnE1 GLU 65 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.85 3hpnE1 GLU 65 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.28 3hpnE1 GLU 65 HG3 -0.06 0.20 -0.03 -0.04 2.34 2.40 3hpnE1 ARG 66 H -0.09 0.08 0.26 -0.55 8.46 8.17 3hpnE1 ARG 66 HA -0.26 0.38 1.09 -0.75 4.34 4.81 3hpnE1 ARG 66 HB2 -0.15 -0.02 -0.00 -0.04 1.90 1.69 3hpnE1 ARG 66 HB3 -0.16 -0.06 0.14 -0.04 1.80 1.67 3hpnE1 ARG 66 HG2 -0.73 0.02 -0.16 -0.04 1.67 0.76 3hpnE1 ARG 66 HG3 -0.36 0.11 -0.16 -0.04 1.67 1.22 3hpnE1 ARG 66 HD2 -0.15 -0.00 -0.11 -0.04 3.22 2.92 3hpnE1 ARG 66 HD3 -0.20 -0.03 -0.07 -0.04 3.22 2.87 3hpnE1 ILE 67 H -0.38 0.52 0.30 -0.55 8.25 8.15 3hpnE1 ILE 67 HA -0.09 0.21 1.05 -0.75 4.18 4.59 3hpnE1 ILE 67 HB -0.13 0.04 0.01 -0.04 1.89 1.76 3hpnE1 ILE 67 HG12 -0.50 0.06 0.01 -0.04 1.49 1.02 3hpnE1 ILE 67 HG13 -0.37 -0.08 -0.12 -0.04 1.21 0.60 3hpnE1 ILE 67 HG23 -0.23 -0.00 -0.24 -0.04 0.93 0.42 3hpnE1 ILE 67 HD13 -0.78 0.00 -0.16 -0.04 0.88 -0.10 3hpnE1 PHE 68 H -0.17 1.03 0.52 -0.55 8.34 9.17 3hpnE1 PHE 68 HA -0.22 0.22 1.12 -0.75 4.62 4.99 3hpnE1 PHE 68 HB2 -1.60 -0.02 0.11 -0.04 3.15 1.59 3hpnE1 PHE 68 HB3 -0.41 -0.00 0.01 -0.04 3.06 2.62 3hpnE1 PHE 68 HD2 -0.18 0.04 -0.06 -0.04 7.28 7.04 3hpnE1 PHE 68 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.24 3hpnE1 PHE 68 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.20 3hpnE1 ILE 69 H 0.04 0.81 0.40 -0.55 8.25 8.95 3hpnE1 ILE 69 HA 0.13 0.23 1.11 -0.75 4.18 4.90 3hpnE1 ILE 69 HB 0.04 -0.06 0.10 -0.04 1.89 1.93 3hpnE1 ILE 69 HG12 0.03 0.01 -0.21 -0.04 1.49 1.28 3hpnE1 ILE 69 HG13 -0.09 -0.05 -0.46 -0.04 1.21 0.57 3hpnE1 ILE 69 HG23 0.18 -0.01 -0.22 -0.04 0.93 0.84 3hpnE1 ILE 69 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.54 3hpnE1 GLU 70 H 0.26 0.93 0.42 -0.55 8.60 9.67 3hpnE1 GLU 70 HA 0.21 0.24 1.09 -0.75 4.29 5.08 3hpnE1 GLU 70 HB2 0.31 -0.01 -0.02 -0.04 2.09 2.33 3hpnE1 GLU 70 HB3 0.25 -0.07 0.17 -0.04 1.99 2.30 3hpnE1 GLU 70 HG2 0.18 0.02 -0.26 -0.04 2.34 2.24 3hpnE1 GLU 70 HG3 0.17 0.00 -0.08 -0.04 2.34 2.39 3hpnE1 LEU 71 H 0.24 0.76 0.40 -0.55 8.37 9.22 3hpnE1 LEU 71 HA 0.25 0.31 1.10 -0.75 4.35 5.26 3hpnE1 LEU 71 HB2 0.37 -0.04 0.08 -0.04 1.64 2.01 3hpnE1 LEU 71 HB3 0.34 0.00 -0.03 -0.04 1.64 1.92 3hpnE1 LEU 71 HG 0.26 0.04 -0.20 -0.04 1.64 1.69 3hpnE1 LEU 71 HD13 0.34 -0.01 -0.13 -0.04 0.93 1.10 3hpnE1 LEU 71 HD23 0.36 0.03 -0.12 -0.04 0.89 1.11 3hpnE1 LYS 72 H 0.22 0.56 0.35 -0.55 8.42 9.00 3hpnE1 LYS 72 HA 0.16 0.56 1.10 -0.75 4.32 5.38 3hpnE1 LYS 72 HB2 0.13 -0.11 0.07 -0.04 1.87 1.92 3hpnE1 LYS 72 HB3 0.07 0.03 0.04 -0.04 1.79 1.89 3hpnE1 LYS 72 HG2 0.09 0.09 -0.06 -0.04 1.46 1.55 3hpnE1 LYS 72 HG3 0.14 -0.09 -0.30 -0.04 1.46 1.17 3hpnE1 LYS 72 HD2 0.08 -0.03 -0.10 -0.04 1.69 1.60 3hpnE1 LYS 72 HD3 0.05 0.03 -0.10 -0.04 1.68 1.62 3hpnE1 LYS 72 HE2 0.06 0.01 -0.10 -0.04 2.99 2.91 3hpnE1 LYS 72 HE3 0.08 -0.04 -0.13 -0.04 2.99 2.86 3hpnE1 PHE 73 H -0.14 0.54 0.38 -0.55 8.34 8.56 3hpnE1 PHE 73 HA 0.05 0.17 0.97 -0.75 4.62 5.06 3hpnE1 PHE 73 HB2 0.08 0.08 -0.00 -0.04 3.15 3.27 3hpnE1 PHE 73 HB3 0.09 -0.02 -0.24 -0.04 3.06 2.85 3hpnE1 PHE 73 HD2 0.24 -0.01 -0.49 -0.04 7.28 6.97 3hpnE1 PHE 73 HE2 0.18 0.02 -0.30 -0.04 7.38 7.24 3hpnE1 PHE 73 HZ 0.09 0.08 -0.46 -0.04 7.32 6.99 3hpnE1 THR 74 H 0.21 0.52 0.42 -0.55 8.28 8.87 3hpnE1 THR 74 HA -0.01 0.31 1.06 -0.75 4.39 5.00 3hpnE1 THR 74 HB 0.04 -0.00 0.07 -0.04 4.32 4.39 3hpnE1 THR 74 HG23 0.01 0.05 -0.19 -0.04 1.22 1.05 3hpnE1 VAL 75 H 0.11 0.30 0.25 -0.55 8.24 8.34 3hpnE1 VAL 75 HA 0.19 0.37 1.07 -0.75 4.13 5.01 3hpnE1 VAL 75 HB 0.19 -0.05 0.11 -0.04 2.12 2.33 3hpnE1 VAL 75 HG13 0.17 0.04 -0.08 -0.04 0.97 1.06 3hpnE1 VAL 75 HG23 0.48 0.01 -0.28 -0.04 0.95 1.12 3hpnE1 ARG 76 H 0.17 0.71 0.33 -0.55 8.46 9.11 3hpnE1 ARG 76 HA 0.17 0.09 0.81 -0.75 4.34 4.65 3hpnE1 ARG 76 HB2 0.24 -0.02 0.06 -0.04 1.90 2.14 3hpnE1 ARG 76 HB3 0.25 -0.03 0.13 -0.04 1.80 2.11 3hpnE1 ARG 76 HG2 -0.08 0.14 -0.17 -0.04 1.67 1.53 3hpnE1 ARG 76 HG3 0.22 -0.00 0.08 -0.04 1.67 1.92 3hpnE1 ARG 76 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 3hpnE1 ARG 76 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 3hpnE1 ASP 77 H 0.09 0.58 0.27 -0.55 8.40 8.79 3hpnE1 ASP 77 HA 0.09 0.03 0.41 -0.75 4.63 4.41 3hpnE1 ASP 77 HB2 0.04 0.08 -0.08 -0.04 2.71 2.72 3hpnE1 ASP 77 HB3 0.03 -0.06 0.16 -0.04 2.70 2.79 3hpnE1 CYS 78 H 0.12 0.16 0.16 -0.55 8.50 8.39 3hpnE1 CYS 78 HA 0.37 0.13 0.42 -0.75 4.58 4.75 3hpnE1 CYS 78 HB2 0.09 -0.07 0.07 -0.04 2.97 3.02 3hpnE1 CYS 78 HB3 0.11 0.15 0.05 -0.04 2.97 3.23 3hpnE1 ASN 79 H 0.07 -0.01 -0.26 -0.55 8.53 7.79 3hpnE1 ASN 79 HA 0.07 0.27 0.54 -0.75 4.76 4.88 3hpnE1 ASN 79 HB2 0.03 -0.08 -0.01 -0.04 2.88 2.78 3hpnE1 ASN 79 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 3hpnE1 ASN 79 HD21 0.03 0.04 -0.02 -0.04 7.03 7.05 3hpnE1 ASN 79 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 3hpnE1 SER 80 H -0.03 0.43 -0.57 -0.55 8.46 7.75 3hpnE1 SER 80 HA -0.08 0.11 0.73 -0.75 4.49 4.50 3hpnE1 SER 80 HB2 -0.16 -0.05 0.17 -0.04 3.95 3.87 3hpnE1 SER 80 HB3 -0.06 -0.22 0.08 -0.04 3.93 3.69 3hpnE1 PHE 81 H 0.10 0.33 -0.43 -0.55 8.34 7.79 3hpnE1 PHE 81 HA -0.02 0.14 0.83 -0.75 4.62 4.82 3hpnE1 PHE 81 HB2 -0.01 0.13 0.14 -0.04 3.15 3.37 3hpnE1 PHE 81 HB3 -0.02 -0.04 0.03 -0.04 3.06 2.99 3hpnE1 PHE 81 HD2 -0.01 0.09 0.02 -0.04 7.28 7.33 3hpnE1 PHE 81 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 3hpnE1 PHE 81 HZ -0.02 -0.06 -0.05 -0.04 7.32 7.15 3hpnE1 PRO 82 HA 0.02 0.06 0.10 -0.51 4.44 4.11 3hpnE1 PRO 82 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 3hpnE1 PRO 82 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 3hpnE1 PRO 82 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 3hpnE1 PRO 82 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 3hpnE1 PRO 82 HD2 0.07 0.07 0.06 -0.04 3.68 3.84 3hpnE1 PRO 82 HD3 -0.03 0.34 0.16 -0.04 3.65 4.08 3hpnE1 GLY 83 H 0.02 0.08 0.10 -0.55 8.43 8.08 3hpnE1 GLY 83 HA2 0.02 -0.02 0.42 -0.51 4.01 3.91 3hpnE1 GLY 83 HA3 0.02 0.00 0.27 -0.51 4.01 3.79 3hpnE1 GLY 84 H 0.06 0.72 -0.04 -0.55 8.43 8.62 3hpnE1 GLY 84 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 3hpnE1 GLY 84 HA3 0.02 0.06 0.69 -0.51 4.01 4.27 3hpnE1 ALA 85 H 0.01 0.09 0.08 -0.55 8.40 8.04 3hpnE1 ALA 85 HA -0.04 -0.04 0.41 -0.75 4.34 3.92 3hpnE1 ALA 85 HB3 -0.03 0.06 0.06 -0.04 1.41 1.46 3hpnE1 SER 86 H -0.01 0.07 0.01 -0.55 8.46 7.98 3hpnE1 SER 86 HA 0.00 0.19 0.33 -0.75 4.49 4.25 3hpnE1 SER 86 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 3hpnE1 SER 86 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 3hpnE1 SER 87 H -0.04 0.07 -0.32 -0.55 8.46 7.62 3hpnE1 SER 87 HA -0.02 0.15 0.70 -0.75 4.49 4.56 3hpnE1 SER 87 HB2 -0.04 -0.06 0.07 -0.04 3.95 3.89 3hpnE1 SER 87 HB3 -0.03 -0.10 -0.06 -0.04 3.93 3.70 3hpnE1 CYS 88 H -0.04 0.27 -0.26 -0.55 8.50 7.92 3hpnE1 CYS 88 HA -0.09 0.19 0.61 -0.75 4.58 4.54 3hpnE1 CYS 88 HB2 -0.11 -0.01 0.20 -0.04 2.97 3.00 3hpnE1 CYS 88 HB3 0.01 0.08 0.20 -0.04 2.97 3.22 3hpnE1 LYS 89 H -0.03 0.61 0.28 -0.55 8.42 8.73 3hpnE1 LYS 89 HA 0.02 0.20 0.90 -0.75 4.32 4.69 3hpnE1 LYS 89 HB2 0.01 -0.11 -0.33 -0.04 1.87 1.39 3hpnE1 LYS 89 HB3 0.03 -0.18 0.04 -0.04 1.79 1.63 3hpnE1 LYS 89 HG2 -0.01 0.26 -0.32 -0.04 1.46 1.34 3hpnE1 LYS 89 HG3 -0.00 -0.03 -0.24 -0.04 1.46 1.15 3hpnE1 LYS 89 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.54 3hpnE1 LYS 89 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 3hpnE1 LYS 89 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.86 3hpnE1 LYS 89 HE3 0.00 0.14 -0.16 -0.04 2.99 2.93 3hpnE1 GLU 90 H 0.05 0.17 0.11 -0.55 8.60 8.38 3hpnE1 GLU 90 HA 0.11 0.21 0.88 -0.75 4.29 4.73 3hpnE1 GLU 90 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 3hpnE1 GLU 90 HB3 0.11 -0.00 0.17 -0.04 1.99 2.22 3hpnE1 GLU 90 HG2 0.11 0.15 -0.04 -0.04 2.34 2.52 3hpnE1 GLU 90 HG3 0.08 0.02 -0.33 -0.04 2.34 2.06 3hpnE1 THR 91 H 0.08 0.09 -0.01 -0.55 8.28 7.89 3hpnE1 THR 91 HA 0.09 0.33 0.95 -0.75 4.39 5.00 3hpnE1 THR 91 HB -0.04 0.10 0.06 -0.04 4.32 4.40 3hpnE1 THR 91 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.98 3hpnE1 PHE 92 H -0.25 0.63 0.32 -0.55 8.34 8.49 3hpnE1 PHE 92 HA 0.02 0.06 0.49 -0.75 4.62 4.43 3hpnE1 PHE 92 HB2 0.16 0.14 0.16 -0.04 3.15 3.57 3hpnE1 PHE 92 HB3 0.06 -0.04 0.01 -0.04 3.06 3.06 3hpnE1 PHE 92 HD2 0.07 0.05 -0.24 -0.04 7.28 7.11 3hpnE1 PHE 92 HE2 -0.57 0.00 -0.22 -0.04 7.38 6.56 3hpnE1 PHE 92 HZ -0.78 -0.00 -0.20 -0.04 7.32 6.30 3hpnE1 ASN 93 H 0.23 0.58 0.34 -0.55 8.53 9.14 3hpnE1 ASN 93 HA -0.05 0.19 1.16 -0.75 4.76 5.30 3hpnE1 ASN 93 HB2 0.16 -0.04 0.09 -0.04 2.88 3.05 3hpnE1 ASN 93 HB3 0.18 0.04 -0.01 -0.04 2.79 2.96 3hpnE1 ASN 93 HD21 0.07 0.02 -0.10 -0.04 7.03 6.98 3hpnE1 ASN 93 HD22 0.10 0.01 -0.08 -0.04 7.74 7.73 3hpnE1 LEU 94 H -0.05 0.52 0.38 -0.55 8.37 8.67 3hpnE1 LEU 94 HA 0.02 0.26 1.06 -0.75 4.35 4.93 3hpnE1 LEU 94 HB2 0.04 -0.00 -0.02 -0.04 1.64 1.61 3hpnE1 LEU 94 HB3 -0.05 -0.02 0.20 -0.04 1.64 1.74 3hpnE1 LEU 94 HG -0.02 0.00 -0.18 -0.04 1.64 1.41 3hpnE1 LEU 94 HD13 -0.14 0.02 0.02 -0.04 0.93 0.80 3hpnE1 LEU 94 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.75 3hpnE1 TYR 95 H 0.14 0.76 0.42 -0.55 8.29 9.06 3hpnE1 TYR 95 HA 0.22 0.19 1.05 -0.75 4.56 5.27 3hpnE1 TYR 95 HB2 0.37 -0.02 -0.11 -0.04 3.06 3.25 3hpnE1 TYR 95 HB3 0.52 0.03 -0.12 -0.04 2.98 3.38 3hpnE1 TYR 95 HD2 0.18 -0.03 -0.65 -0.04 7.15 6.61 3hpnE1 TYR 95 HE2 0.12 0.02 -0.17 -0.04 6.85 6.78 3hpnE1 TYR 96 H 0.40 0.63 0.35 -0.55 8.29 9.12 3hpnE1 TYR 96 HA 0.34 0.12 0.63 -0.75 4.56 4.90 3hpnE1 TYR 96 HB2 0.09 0.16 0.21 -0.04 3.06 3.48 3hpnE1 TYR 96 HB3 0.05 -0.03 -0.19 -0.04 2.98 2.76 3hpnE1 TYR 96 HD2 -0.02 0.02 -0.16 -0.04 7.15 6.95 3hpnE1 TYR 96 HE2 -0.06 0.02 -0.12 -0.04 6.85 6.65 3hpnE1 ALA 97 H 0.06 0.50 0.29 -0.55 8.40 8.70 3hpnE1 ALA 97 HA -0.58 0.11 0.64 -0.75 4.34 3.76 3hpnE1 ALA 97 HB3 -1.07 0.03 -0.07 -0.04 1.41 0.26 3hpnE1 GLU 98 H -0.13 0.20 0.20 -0.55 8.60 8.32 3hpnE1 GLU 98 HA 0.22 0.20 1.05 -0.75 4.29 5.01 3hpnE1 GLU 98 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 3hpnE1 GLU 98 HB3 0.10 -0.04 0.11 -0.04 1.99 2.11 3hpnE1 GLU 98 HG2 0.18 0.09 0.03 -0.04 2.34 2.60 3hpnE1 GLU 98 HG3 0.25 -0.01 -0.05 -0.04 2.34 2.49 3hpnE1 SER 99 H 0.25 0.66 0.20 -0.55 8.46 9.02 3hpnE1 SER 99 HA 0.07 0.07 0.24 -0.75 4.49 4.12 3hpnE1 SER 99 HB2 -0.09 -0.06 0.20 -0.04 3.95 3.96 3hpnE1 SER 99 HB3 0.21 0.18 -0.08 -0.04 3.93 4.20 3hpnE1 ASP 100 H 0.00 0.23 0.16 -0.55 8.40 8.25 3hpnE1 ASP 100 HA 0.18 -0.05 0.82 -0.75 4.63 4.82 3hpnE1 ASP 100 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 3hpnE1 ASP 100 HB3 0.04 0.06 0.18 -0.04 2.70 2.94 3hpnE1 LEU 101 H -0.21 0.14 -0.24 -0.55 8.37 7.52 3hpnE1 LEU 101 HA -0.41 0.17 0.76 -0.75 4.35 4.11 3hpnE1 LEU 101 HB2 -0.33 0.06 -0.00 -0.04 1.64 1.32 3hpnE1 LEU 101 HB3 -0.19 0.04 -0.24 -0.04 1.64 1.21 3hpnE1 LEU 101 HG -0.61 0.01 -0.29 -0.04 1.64 0.71 3hpnE1 LEU 101 HD13 -0.26 0.03 -0.11 -0.04 0.93 0.55 3hpnE1 LEU 101 HD23 -0.22 -0.05 -0.04 -0.04 0.89 0.54 3hpnE1 ASP 102 H -0.96 0.16 0.08 -0.55 8.40 7.13 3hpnE1 ASP 102 HA -1.50 0.07 0.53 -0.75 4.63 2.97 3hpnE1 ASP 102 HB2 -0.88 0.05 0.09 -0.04 2.71 1.92 3hpnE1 ASP 102 HB3 -0.40 0.03 0.14 -0.04 2.70 2.43 3hpnE1 TYR 103 H -0.06 0.19 0.11 -0.55 8.29 7.99 3hpnE1 TYR 103 HA -0.16 0.12 0.45 -0.75 4.56 4.21 3hpnE1 TYR 103 HB2 -0.20 0.00 -0.04 -0.04 3.06 2.79 3hpnE1 TYR 103 HB3 -0.14 0.13 -0.03 -0.04 2.98 2.89 3hpnE1 TYR 103 HD2 -0.07 -0.02 -0.01 -0.04 7.15 7.00 3hpnE1 TYR 103 HE2 -0.07 -0.00 -0.07 -0.04 6.85 6.66 3hpnE1 GLY 104 H -0.04 -0.02 -0.40 -0.55 8.43 7.42 3hpnE1 GLY 104 HA2 0.02 0.04 0.23 -0.51 4.01 3.80 3hpnE1 GLY 104 HA3 0.00 0.04 0.47 -0.51 4.01 4.01 3hpnE1 THR 105 H 0.01 0.15 0.16 -0.55 8.28 8.06 3hpnE1 THR 105 HA 0.01 0.18 0.48 -0.75 4.39 4.31 3hpnE1 THR 105 HB 0.00 0.00 0.13 -0.04 4.32 4.42 3hpnE1 THR 105 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 3hpnE1 ASN 106 H 0.01 0.37 -0.34 -0.55 8.53 8.02 3hpnE1 ASN 106 HA -0.07 0.08 0.56 -0.75 4.76 4.59 3hpnE1 ASN 106 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 3hpnE1 ASN 106 HB3 0.04 0.10 0.18 -0.04 2.79 3.08 3hpnE1 ASN 106 HD21 -0.07 -0.02 -0.07 -0.04 7.03 6.82 3hpnE1 ASN 106 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 3hpnE1 PHE 107 H -0.04 0.35 0.13 -0.55 8.34 8.23 3hpnE1 PHE 107 HA -0.37 0.12 0.68 -0.75 4.62 4.30 3hpnE1 PHE 107 HB2 -0.27 0.06 -0.15 -0.04 3.15 2.75 3hpnE1 PHE 107 HB3 -0.31 0.03 0.01 -0.04 3.06 2.74 3hpnE1 PHE 107 HD2 -0.52 0.03 -0.20 -0.04 7.28 6.55 3hpnE1 PHE 107 HE2 -1.43 0.02 -0.21 -0.04 7.38 5.72 3hpnE1 PHE 107 HZ -1.93 0.01 -0.21 -0.04 7.32 5.15 3hpnE1 GLN 108 H -0.90 0.25 -0.01 -0.55 8.47 7.26 3hpnE1 GLN 108 HA -0.85 0.16 0.68 -0.75 4.36 3.59 3hpnE1 GLN 108 HB2 -0.43 -0.08 0.05 -0.04 2.15 1.65 3hpnE1 GLN 108 HB3 -0.40 0.01 0.04 -0.04 2.02 1.63 3hpnE1 GLN 108 HG2 -0.41 0.06 -1.10 -0.04 2.40 0.91 3hpnE1 GLN 108 HG3 -0.41 0.04 -0.20 -0.04 2.39 1.78 3hpnE1 GLN 108 HE21 -0.14 -0.00 -0.08 -0.04 6.97 6.71 3hpnE1 GLN 108 HE22 -0.18 0.02 -0.17 -0.04 7.69 7.31 3hpnE1 LYS 109 H -1.08 0.23 0.01 -0.55 8.42 7.03 3hpnE1 LYS 109 HA -1.46 0.06 0.26 -0.75 4.32 2.43 3hpnE1 LYS 109 HB2 -0.46 -0.04 0.02 -0.04 1.87 1.36 3hpnE1 LYS 109 HB3 -0.53 0.06 -0.13 -0.04 1.79 1.16 3hpnE1 LYS 109 HG2 -1.76 0.03 -0.05 -0.04 1.46 -0.35 3hpnE1 LYS 109 HG3 -0.90 -0.04 0.02 -0.04 1.46 0.50 3hpnE1 LYS 109 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.42 3hpnE1 LYS 109 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 3hpnE1 LYS 109 HE2 0.07 0.05 -0.04 -0.04 2.99 3.04 3hpnE1 LYS 109 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 3hpnE1 ARG 110 H -0.37 0.03 -0.38 -0.55 8.46 7.19 3hpnE1 ARG 110 HA -0.11 0.14 0.35 -0.75 4.34 3.97 3hpnE1 ARG 110 HB2 -0.19 -0.07 0.02 -0.04 1.90 1.62 3hpnE1 ARG 110 HB3 -0.12 0.06 -0.07 -0.04 1.80 1.63 3hpnE1 ARG 110 HG2 -0.06 0.06 0.04 -0.04 1.67 1.67 3hpnE1 ARG 110 HG3 -0.11 -0.04 -0.01 -0.04 1.67 1.46 3hpnE1 ARG 110 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 3hpnE1 ARG 110 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.14 3hpnE1 LEU 111 H -0.22 0.39 -0.29 -0.55 8.37 7.70 3hpnE1 LEU 111 HA -0.13 0.09 0.57 -0.75 4.35 4.12 3hpnE1 LEU 111 HB2 -0.25 0.09 0.03 -0.04 1.64 1.47 3hpnE1 LEU 111 HB3 -0.25 -0.02 0.10 -0.04 1.64 1.43 3hpnE1 LEU 111 HG -0.26 -0.09 -0.03 -0.04 1.64 1.23 3hpnE1 LEU 111 HD13 -0.34 -0.01 -0.02 -0.04 0.93 0.53 3hpnE1 LEU 111 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.65 3hpnE1 PHE 112 H 0.08 0.33 -0.40 -0.55 8.34 7.80 3hpnE1 PHE 112 HA -0.09 0.18 0.67 -0.75 4.62 4.62 3hpnE1 PHE 112 HB2 -0.15 0.16 0.01 -0.04 3.15 3.13 3hpnE1 PHE 112 HB3 0.29 -0.06 -0.15 -0.04 3.06 3.09 3hpnE1 PHE 112 HD2 -0.11 0.02 -0.34 -0.04 7.28 6.81 3hpnE1 PHE 112 HE2 -0.13 -0.05 -0.35 -0.04 7.38 6.81 3hpnE1 PHE 112 HZ -0.13 0.03 -0.22 -0.04 7.32 6.96 3hpnE1 THR 113 H -0.11 0.69 0.41 -0.55 8.28 8.71 3hpnE1 THR 113 HA 0.11 0.13 0.89 -0.75 4.39 4.75 3hpnE1 THR 113 HB -0.39 -0.03 0.15 -0.04 4.32 4.01 3hpnE1 THR 113 HG23 0.05 0.05 -0.06 -0.04 1.22 1.21 3hpnE1 LYS 114 H -0.03 0.14 0.13 -0.55 8.42 8.10 3hpnE1 LYS 114 HA -1.12 0.07 0.64 -0.75 4.32 3.16 3hpnE1 LYS 114 HB2 -0.52 -0.00 0.06 -0.04 1.87 1.36 3hpnE1 LYS 114 HB3 -0.20 0.02 0.04 -0.04 1.79 1.61 3hpnE1 LYS 114 HG2 -0.29 -0.02 -0.24 -0.04 1.46 0.88 3hpnE1 LYS 114 HG3 -0.76 -0.00 -0.02 -0.04 1.46 0.63 3hpnE1 LYS 114 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 3hpnE1 LYS 114 HD3 -0.09 0.02 -0.13 -0.04 1.68 1.45 3hpnE1 LYS 114 HE2 -0.10 -0.13 -0.47 -0.04 2.99 2.24 3hpnE1 LYS 114 HE3 -0.04 -0.03 -0.15 -0.04 2.99 2.73 3hpnE1 ILE 115 H -0.22 0.78 0.47 -0.55 8.25 8.74 3hpnE1 ILE 115 HA -0.03 0.17 0.89 -0.75 4.18 4.46 3hpnE1 ILE 115 HB -0.05 -0.03 0.05 -0.04 1.89 1.82 3hpnE1 ILE 115 HG12 -0.10 0.02 -0.08 -0.04 1.49 1.29 3hpnE1 ILE 115 HG13 0.20 0.02 -0.21 -0.04 1.21 1.18 3hpnE1 ILE 115 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.66 3hpnE1 ILE 115 HD13 -0.08 -0.02 -0.25 -0.04 0.88 0.49 3hpnE1 ASP 116 H -0.13 0.28 0.31 -0.55 8.40 8.32 3hpnE1 ASP 116 HA -0.07 0.08 0.51 -0.75 4.63 4.39 3hpnE1 ASP 116 HB2 -0.05 0.11 -0.29 -0.04 2.71 2.43 3hpnE1 ASP 116 HB3 -0.07 -0.05 -0.19 -0.04 2.70 2.35 3hpnE1 THR 117 H -0.06 0.15 0.14 -0.55 8.28 7.96 3hpnE1 THR 117 HA -0.10 0.09 0.80 -0.75 4.39 4.42 3hpnE1 THR 117 HB -0.04 0.00 0.10 -0.04 4.32 4.34 3hpnE1 THR 117 HG23 -0.05 0.00 -0.18 -0.04 1.22 0.95 3hpnE1 ILE 118 H -0.35 0.76 0.38 -0.55 8.25 8.49 3hpnE1 ILE 118 HA -0.20 0.16 0.92 -0.75 4.18 4.31 3hpnE1 ILE 118 HB -1.74 -0.04 0.02 -0.04 1.89 0.09 3hpnE1 ILE 118 HG12 -0.34 0.02 -0.12 -0.04 1.49 1.01 3hpnE1 ILE 118 HG13 -0.33 -0.03 -0.17 -0.04 1.21 0.65 3hpnE1 ILE 118 HG23 -0.52 -0.00 -0.21 -0.04 0.93 0.16 3hpnE1 ILE 118 HD13 -0.08 0.02 -0.24 -0.04 0.88 0.54 3hpnE1 ALA 119 H -0.00 0.25 0.11 -0.55 8.40 8.21 3hpnE1 ALA 119 HA 0.07 0.25 0.91 -0.75 4.34 4.81 3hpnE1 ALA 119 HB3 0.04 0.01 -0.10 -0.04 1.41 1.32 3hpnE1 PRO 120 HA 0.17 0.03 0.47 -0.51 4.44 4.59 3hpnE1 PRO 120 HB2 0.08 0.00 -0.29 -0.04 2.28 2.03 3hpnE1 PRO 120 HB3 0.27 0.02 -0.04 -0.04 2.02 2.23 3hpnE1 PRO 120 HG2 0.13 -0.02 -0.00 -0.04 2.03 2.09 3hpnE1 PRO 120 HG3 0.21 0.03 0.03 -0.04 2.03 2.27 3hpnE1 PRO 120 HD2 0.14 0.10 0.22 -0.04 3.68 4.10 3hpnE1 PRO 120 HD3 0.27 0.20 0.24 -0.04 3.65 4.32 3hpnE1 ASP 121 H 0.02 0.15 0.19 -0.55 8.40 8.22 3hpnE1 ASP 121 HA 0.03 0.11 0.62 -0.75 4.63 4.63 3hpnE1 ASP 121 HB2 -0.01 -0.04 0.18 -0.04 2.71 2.79 3hpnE1 ASP 121 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 3hpnE1 GLU 122 H -0.02 0.06 -0.19 -0.55 8.60 7.90 3hpnE1 GLU 122 HA 0.01 0.17 0.89 -0.75 4.29 4.60 3hpnE1 GLU 122 HB2 -0.05 -0.03 -0.01 -0.04 2.09 1.96 3hpnE1 GLU 122 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.92 3hpnE1 GLU 122 HG2 -0.01 0.01 -0.59 -0.04 2.34 1.72 3hpnE1 GLU 122 HG3 -0.02 0.01 -0.11 -0.04 2.34 2.17 3hpnE1 ILE 123 H 0.02 0.17 0.06 -0.55 8.25 7.95 3hpnE1 ILE 123 HA 0.05 0.17 0.72 -0.75 4.18 4.37 3hpnE1 ILE 123 HB 0.04 0.02 0.10 -0.04 1.89 2.01 3hpnE1 ILE 123 HG12 0.08 -0.11 -0.10 -0.04 1.49 1.32 3hpnE1 ILE 123 HG13 0.09 0.10 -0.04 -0.04 1.21 1.32 3hpnE1 ILE 123 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 3hpnE1 ILE 123 HD13 0.08 0.02 -0.04 -0.04 0.88 0.90 3hpnE1 THR 124 H 0.02 0.70 0.37 -0.55 8.28 8.82 3hpnE1 THR 124 HA -0.09 0.12 0.82 -0.75 4.39 4.49 3hpnE1 THR 124 HB -0.06 -0.00 0.20 -0.04 4.32 4.41 3hpnE1 THR 124 HG23 -0.70 0.04 -0.10 -0.04 1.22 0.42 3hpnE1 VAL 125 H -0.06 0.20 0.17 -0.55 8.24 8.00 3hpnE1 VAL 125 HA 0.02 0.12 0.63 -0.75 4.13 4.14 3hpnE1 VAL 125 HB 0.00 -0.06 0.14 -0.04 2.12 2.15 3hpnE1 VAL 125 HG13 0.00 0.05 -0.02 -0.04 0.97 0.96 3hpnE1 VAL 125 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 3hpnE1 SER 126 H 0.03 0.18 0.14 -0.55 8.46 8.26 3hpnE1 SER 126 HA 0.19 0.13 0.36 -0.75 4.49 4.41 3hpnE1 SER 126 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 3hpnE1 SER 126 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 3hpnE1 SER 127 H 0.01 0.08 -0.18 -0.55 8.46 7.83 3hpnE1 SER 127 HA 0.04 0.12 0.47 -0.75 4.49 4.36 3hpnE1 SER 127 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 3hpnE1 SER 127 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 3hpnE1 ASP 128 H -0.05 0.23 -0.35 -0.55 8.40 7.69 3hpnE1 ASP 128 HA -0.06 0.07 0.34 -0.75 4.63 4.23 3hpnE1 ASP 128 HB2 -0.32 0.21 0.02 -0.04 2.71 2.57 3hpnE1 ASP 128 HB3 -0.22 0.06 -0.29 -0.04 2.70 2.21 3hpnE1 PHE 129 H 0.01 0.33 -0.32 -0.55 8.34 7.81 3hpnE1 PHE 129 HA 0.00 0.03 0.41 -0.75 4.62 4.31 3hpnE1 PHE 129 HB2 -0.03 0.09 0.10 -0.04 3.15 3.27 3hpnE1 PHE 129 HB3 -0.02 0.02 -0.01 -0.04 3.06 3.01 3hpnE1 PHE 129 HD2 -0.03 0.09 0.00 -0.04 7.28 7.31 3hpnE1 PHE 129 HE2 -0.04 -0.00 -0.13 -0.04 7.38 7.17 3hpnE1 PHE 129 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.17 3hpnE1 GLU 130 H 0.12 0.20 -0.09 -0.55 8.60 8.28 3hpnE1 GLU 130 HA 0.06 0.13 0.60 -0.75 4.29 4.33 3hpnE1 GLU 130 HB2 0.04 0.01 0.13 -0.04 2.09 2.24 3hpnE1 GLU 130 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 3hpnE1 GLU 130 HG2 0.02 0.01 0.04 -0.04 2.34 2.38 3hpnE1 GLU 130 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 3hpnE1 ALA 131 H 0.02 0.35 -0.26 -0.55 8.40 7.97 3hpnE1 ALA 131 HA 0.01 0.09 0.47 -0.75 4.34 4.16 3hpnE1 ALA 131 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.37 3hpnE1 ARG 132 H 0.04 0.21 -0.82 -0.55 8.46 7.33 3hpnE1 ARG 132 HA 0.02 0.02 0.29 -0.75 4.34 3.91 3hpnE1 ARG 132 HB2 0.03 0.19 -0.03 -0.04 1.90 2.05 3hpnE1 ARG 132 HB3 0.01 -0.07 0.28 -0.04 1.80 1.97 3hpnE1 ARG 132 HG2 0.02 0.02 -0.08 -0.04 1.67 1.59 3hpnE1 ARG 132 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 3hpnE1 ARG 132 HD2 0.03 -0.07 0.06 -0.04 3.22 3.20 3hpnE1 ARG 132 HD3 0.04 0.18 0.03 -0.04 3.22 3.43 3hpnE1 HIS 133 H 0.02 0.68 -0.15 -0.55 8.41 8.42 3hpnE1 HIS 133 HA -0.06 0.19 0.64 -0.75 4.63 4.65 3hpnE1 HIS 133 HB2 -0.06 0.04 -0.19 -0.04 3.26 3.02 3hpnE1 HIS 133 HB3 -0.09 -0.14 0.11 -0.04 3.20 3.03 3hpnE1 HIS 133 HD2 -0.03 0.09 -0.05 -0.04 6.97 6.93 3hpnE1 HIS 133 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 3hpnE1 VAL 134 H -0.10 0.14 -0.31 -0.55 8.24 7.42 3hpnE1 VAL 134 HA -0.26 -0.04 0.42 -0.75 4.13 3.50 3hpnE1 VAL 134 HB -0.08 0.04 -0.05 -0.04 2.12 1.99 3hpnE1 VAL 134 HG13 -0.08 0.00 -0.20 -0.04 0.97 0.64 3hpnE1 VAL 134 HG23 -0.20 -0.00 -0.09 -0.04 0.95 0.61 3hpnE1 LYS 135 H -0.13 0.06 0.10 -0.55 8.42 7.90 3hpnE1 LYS 135 HA -0.10 0.13 0.57 -0.75 4.32 4.17 3hpnE1 LYS 135 HB2 -0.06 -0.05 -0.06 -0.04 1.87 1.65 3hpnE1 LYS 135 HB3 -0.06 0.03 -0.11 -0.04 1.79 1.60 3hpnE1 LYS 135 HG2 -0.03 -0.00 -0.08 -0.04 1.46 1.31 3hpnE1 LYS 135 HG3 -0.05 0.14 -0.27 -0.04 1.46 1.24 3hpnE1 LYS 135 HD2 -0.04 -0.13 0.02 -0.04 1.69 1.51 3hpnE1 LYS 135 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 3hpnE1 LYS 135 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.03 3hpnE1 LYS 135 HE3 0.20 0.11 0.04 -0.04 2.99 3.29 3hpnE1 LEU 136 H -0.09 0.20 0.17 -0.55 8.37 8.11 3hpnE1 LEU 136 HA -0.10 0.16 0.72 -0.75 4.35 4.37 3hpnE1 LEU 136 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.54 3hpnE1 LEU 136 HB3 -0.06 -0.01 0.12 -0.04 1.64 1.65 3hpnE1 LEU 136 HG -0.06 0.06 -0.25 -0.04 1.64 1.35 3hpnE1 LEU 136 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.76 3hpnE1 LEU 136 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.75 3hpnE1 ASN 137 H -0.35 0.79 0.45 -0.55 8.53 8.88 3hpnE1 ASN 137 HA -0.19 0.13 0.92 -0.75 4.76 4.87 3hpnE1 ASN 137 HB2 -1.51 0.05 0.11 -0.04 2.88 1.50 3hpnE1 ASN 137 HB3 -0.50 0.00 0.03 -0.04 2.79 2.28 3hpnE1 ASN 137 HD21 -0.10 0.38 0.10 -0.04 7.03 7.37 3hpnE1 ASN 137 HD22 -0.38 0.11 0.10 -0.04 7.74 7.54 3hpnE1 VAL 138 H -0.07 0.20 0.23 -0.55 8.24 8.05 3hpnE1 VAL 138 HA 0.08 0.37 1.09 -0.75 4.13 4.91 3hpnE1 VAL 138 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 3hpnE1 VAL 138 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 3hpnE1 VAL 138 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 3hpnE1 GLU 139 H 0.26 0.68 0.33 -0.55 8.60 9.33 3hpnE1 GLU 139 HA 0.14 0.14 0.86 -0.75 4.29 4.68 3hpnE1 GLU 139 HB2 0.40 -0.04 0.04 -0.04 2.09 2.44 3hpnE1 GLU 139 HB3 0.16 0.04 -0.03 -0.04 1.99 2.12 3hpnE1 GLU 139 HG2 0.37 -0.08 -0.36 -0.04 2.34 2.22 3hpnE1 GLU 139 HG3 0.34 -0.06 -0.09 -0.04 2.34 2.50 3hpnE1 GLU 140 H 0.11 0.20 0.17 -0.55 8.60 8.54 3hpnE1 GLU 140 HA 0.15 0.43 1.23 -0.75 4.29 5.35 3hpnE1 GLU 140 HB2 0.14 -0.06 -0.03 -0.04 2.09 2.11 3hpnE1 GLU 140 HB3 0.13 -0.02 0.04 -0.04 1.99 2.10 3hpnE1 GLU 140 HG2 0.20 0.05 -0.05 -0.04 2.34 2.49 3hpnE1 GLU 140 HG3 0.21 0.09 -0.20 -0.04 2.34 2.39 3hpnE1 ARG 141 H 0.09 0.58 0.39 -0.55 8.46 8.96 3hpnE1 ARG 141 HA 0.02 0.17 0.74 -0.75 4.34 4.51 3hpnE1 ARG 141 HB2 -0.01 -0.04 -0.01 -0.04 1.90 1.81 3hpnE1 ARG 141 HB3 -0.05 0.06 0.09 -0.04 1.80 1.87 3hpnE1 ARG 141 HG2 0.03 -0.07 -0.42 -0.04 1.67 1.17 3hpnE1 ARG 141 HG3 -0.02 -0.04 -0.14 -0.04 1.67 1.43 3hpnE1 ARG 141 HD2 -0.02 0.01 0.03 -0.04 3.22 3.21 3hpnE1 ARG 141 HD3 0.02 0.23 0.16 -0.04 3.22 3.58 3hpnE1 SER 142 H -0.10 0.27 0.23 -0.55 8.46 8.31 3hpnE1 SER 142 HA -0.31 0.24 0.96 -0.75 4.49 4.63 3hpnE1 SER 142 HB2 -0.72 0.08 0.10 -0.04 3.95 3.37 3hpnE1 SER 142 HB3 -0.48 -0.05 -0.04 -0.04 3.93 3.32 3hpnE1 VAL 143 H -0.42 0.51 0.33 -0.55 8.24 8.12 3hpnE1 VAL 143 HA -0.30 0.20 0.86 -0.75 4.13 4.14 3hpnE1 VAL 143 HB -0.62 -0.05 -0.07 -0.04 2.12 1.34 3hpnE1 VAL 143 HG13 -0.96 0.02 -0.02 -0.04 0.97 -0.04 3hpnE1 VAL 143 HG23 -0.42 0.02 -0.31 -0.04 0.95 0.21 3hpnE1 GLY 144 H -0.22 0.32 0.19 -0.55 8.43 8.17 3hpnE1 GLY 144 HA2 -0.19 -0.01 0.28 -0.51 4.01 3.58 3hpnE1 GLY 144 HA3 -0.19 0.12 0.60 -0.51 4.01 4.02 3hpnE1 PRO 145 HA -0.12 0.37 0.53 -0.51 4.44 4.72 3hpnE1 PRO 145 HB2 -0.05 0.12 -0.03 -0.04 2.28 2.28 3hpnE1 PRO 145 HB3 -0.06 -0.03 0.08 -0.04 2.02 1.97 3hpnE1 PRO 145 HG2 -0.03 0.01 0.11 -0.04 2.03 2.07 3hpnE1 PRO 145 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 3hpnE1 PRO 145 HD2 -0.04 0.08 0.38 -0.04 3.68 4.06 3hpnE1 PRO 145 HD3 -0.05 0.07 0.13 -0.04 3.65 3.76 3hpnE1 LEU 146 H -0.14 0.66 0.32 -0.55 8.37 8.65 3hpnE1 LEU 146 HA -0.04 0.01 0.73 -0.75 4.35 4.29 3hpnE1 LEU 146 HB2 -0.14 0.14 -0.06 -0.04 1.64 1.54 3hpnE1 LEU 146 HB3 -0.07 -0.06 -0.03 -0.04 1.64 1.44 3hpnE1 LEU 146 HG -0.29 0.09 -0.08 -0.04 1.64 1.31 3hpnE1 LEU 146 HD13 -0.60 -0.01 -0.19 -0.04 0.93 0.09 3hpnE1 LEU 146 HD23 -0.21 -0.02 -0.17 -0.04 0.89 0.46 3hpnE1 THR 147 H 0.01 -0.10 0.18 -0.55 8.28 7.82 3hpnE1 THR 147 HA -0.02 0.28 0.88 -0.75 4.39 4.78 3hpnE1 THR 147 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 3hpnE1 THR 147 HG23 -0.02 0.03 -0.28 -0.04 1.22 0.92 3hpnE1 ARG 148 H 0.04 -0.10 0.11 -0.55 8.46 7.96 3hpnE1 ARG 148 HA 0.04 0.15 0.47 -0.75 4.34 4.25 3hpnE1 ARG 148 HB2 0.11 0.20 0.01 -0.04 1.90 2.18 3hpnE1 ARG 148 HB3 0.09 -0.14 -0.17 -0.04 1.80 1.54 3hpnE1 ARG 148 HG2 0.05 -0.10 0.05 -0.04 1.67 1.63 3hpnE1 ARG 148 HG3 0.07 -0.03 -0.13 -0.04 1.67 1.54 3hpnE1 ARG 148 HD2 0.02 0.06 -0.07 -0.04 3.22 3.19 3hpnE1 ARG 148 HD3 0.04 -0.06 -0.08 -0.04 3.22 3.07 3hpnE1 LYS 149 H 0.11 0.06 0.13 -0.55 8.42 8.16 3hpnE1 LYS 149 HA 0.04 0.10 0.42 -0.75 4.32 4.12 3hpnE1 LYS 149 HB2 0.13 -0.03 0.25 -0.04 1.87 2.18 3hpnE1 LYS 149 HB3 0.29 0.05 0.16 -0.04 1.79 2.24 3hpnE1 LYS 149 HG2 0.12 -0.06 0.01 -0.04 1.46 1.49 3hpnE1 LYS 149 HG3 0.11 0.00 0.11 -0.04 1.46 1.63 3hpnE1 LYS 149 HD2 0.15 -0.02 0.09 -0.04 1.69 1.88 3hpnE1 LYS 149 HD3 0.34 0.25 0.09 -0.04 1.68 2.32 3hpnE1 LYS 149 HE2 0.42 -0.05 -0.01 -0.04 2.99 3.31 3hpnE1 LYS 149 HE3 0.19 -0.02 0.03 -0.04 2.99 3.16 3hpnE1 GLY 150 H 0.18 0.41 0.09 -0.55 8.43 8.56 3hpnE1 GLY 150 HA2 -0.46 0.17 0.92 -0.51 4.01 4.14 3hpnE1 GLY 150 HA3 -0.94 -0.05 0.21 -0.51 4.01 2.71 3hpnE1 PHE 151 H -0.76 0.66 0.37 -0.55 8.34 8.06 3hpnE1 PHE 151 HA 0.11 0.10 0.80 -0.75 4.62 4.88 3hpnE1 PHE 151 HB2 0.12 0.05 0.08 -0.04 3.15 3.36 3hpnE1 PHE 151 HB3 0.01 -0.01 -0.21 -0.04 3.06 2.81 3hpnE1 PHE 151 HD2 -0.04 0.01 -0.42 -0.04 7.28 6.79 3hpnE1 PHE 151 HE2 -0.06 0.02 -0.24 -0.04 7.38 7.06 3hpnE1 PHE 151 HZ -0.03 -0.04 -0.18 -0.04 7.32 7.03 3hpnE1 TYR 152 H 0.44 0.64 0.40 -0.55 8.29 9.22 3hpnE1 TYR 152 HA 0.09 0.24 0.85 -0.75 4.56 4.98 3hpnE1 TYR 152 HB2 0.24 -0.08 -0.01 -0.04 3.06 3.16 3hpnE1 TYR 152 HB3 0.32 0.10 -0.07 -0.04 2.98 3.29 3hpnE1 TYR 152 HD2 0.14 0.19 -0.24 -0.04 7.15 7.19 3hpnE1 TYR 152 HE2 0.14 0.00 -0.13 -0.04 6.85 6.82 3hpnE1 LEU 153 H 0.17 0.20 0.19 -0.55 8.37 8.39 3hpnE1 LEU 153 HA 0.28 0.29 1.05 -0.75 4.35 5.21 3hpnE1 LEU 153 HB2 0.08 -0.05 0.09 -0.04 1.64 1.72 3hpnE1 LEU 153 HB3 -0.15 0.01 -0.04 -0.04 1.64 1.41 3hpnE1 LEU 153 HG 0.01 0.08 0.05 -0.04 1.64 1.73 3hpnE1 LEU 153 HD13 0.22 0.02 -0.12 -0.04 0.93 1.00 3hpnE1 LEU 153 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.90 3hpnE1 ALA 154 H 0.03 0.70 0.28 -0.55 8.40 8.86 3hpnE1 ALA 154 HA -0.15 0.31 0.92 -0.75 4.34 4.67 3hpnE1 ALA 154 HB3 0.06 -0.02 -0.18 -0.04 1.41 1.23 3hpnE1 PHE 155 H 0.02 0.64 0.38 -0.55 8.34 8.82 3hpnE1 PHE 155 HA 0.06 0.35 1.15 -0.75 4.62 5.43 3hpnE1 PHE 155 HB2 -0.71 -0.08 0.12 -0.04 3.15 2.45 3hpnE1 PHE 155 HB3 -0.09 0.03 -0.02 -0.04 3.06 2.93 3hpnE1 PHE 155 HD2 0.01 0.09 -0.09 -0.04 7.28 7.25 3hpnE1 PHE 155 HE2 0.12 -0.00 -0.16 -0.04 7.38 7.30 3hpnE1 PHE 155 HZ 0.15 -0.01 -0.13 -0.04 7.32 7.29 3hpnE1 GLN 156 H -0.05 0.44 0.23 -0.55 8.47 8.54 3hpnE1 GLN 156 HA -0.73 0.41 0.97 -0.75 4.36 4.26 3hpnE1 GLN 156 HB2 -1.98 -0.01 -0.08 -0.04 2.15 0.04 3hpnE1 GLN 156 HB3 -0.35 -0.11 0.10 -0.04 2.02 1.61 3hpnE1 GLN 156 HG2 -0.40 0.07 -0.40 -0.04 2.40 1.63 3hpnE1 GLN 156 HG3 -1.33 0.02 -0.16 -0.04 2.39 0.88 3hpnE1 GLN 156 HE21 0.14 -0.00 -0.07 -0.04 6.97 7.00 3hpnE1 GLN 156 HE22 0.12 0.02 -0.07 -0.04 7.69 7.72 3hpnE1 ASP 157 H 0.11 0.90 0.37 -0.55 8.40 9.23 3hpnE1 ASP 157 HA 0.03 0.09 0.93 -0.75 4.63 4.93 3hpnE1 ASP 157 HB2 -0.79 0.07 0.06 -0.04 2.71 2.01 3hpnE1 ASP 157 HB3 -0.50 0.01 0.20 -0.04 2.70 2.36 3hpnE1 ILE 158 H -0.02 0.19 0.14 -0.55 8.25 8.02 3hpnE1 ILE 158 HA -0.05 0.43 0.76 -0.75 4.18 4.56 3hpnE1 ILE 158 HB -0.00 0.05 0.17 -0.04 1.89 2.06 3hpnE1 ILE 158 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.43 3hpnE1 ILE 158 HG13 0.01 0.01 -0.12 -0.04 1.21 1.07 3hpnE1 ILE 158 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 3hpnE1 ILE 158 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 3hpnE1 GLY 159 H -0.12 -0.15 -0.00 -0.55 8.43 7.61 3hpnE1 GLY 159 HA2 -0.13 0.07 0.25 -0.51 4.01 3.69 3hpnE1 GLY 159 HA3 -0.08 0.34 0.96 -0.51 4.01 4.72 3hpnE1 ALA 160 H -0.12 -0.11 0.15 -0.55 8.40 7.78 3hpnE1 ALA 160 HA -0.02 0.34 0.94 -0.75 4.34 4.84 3hpnE1 ALA 160 HB3 0.03 -0.02 -0.08 -0.04 1.41 1.30 3hpnE1 CYS 161 H 0.06 0.32 0.14 -0.55 8.50 8.48 3hpnE1 CYS 161 HA -0.04 0.31 1.08 -0.75 4.58 5.17 3hpnE1 CYS 161 HB2 0.18 0.02 0.06 -0.04 2.97 3.19 3hpnE1 CYS 161 HB3 0.23 -0.09 0.29 -0.04 2.97 3.35 3hpnE1 VAL 162 H -0.13 0.52 0.12 -0.55 8.24 8.20 3hpnE1 VAL 162 HA 0.10 0.38 1.11 -0.75 4.13 4.97 3hpnE1 VAL 162 HB -0.17 -0.06 -0.02 -0.04 2.12 1.83 3hpnE1 VAL 162 HG13 -0.19 0.00 -0.22 -0.04 0.97 0.53 3hpnE1 VAL 162 HG23 -0.05 0.00 -0.25 -0.04 0.95 0.61 3hpnE1 ALA 163 H 0.13 0.51 0.29 -0.55 8.40 8.79 3hpnE1 ALA 163 HA 0.10 0.23 0.91 -0.75 4.34 4.82 3hpnE1 ALA 163 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 3hpnE1 LEU 164 H 0.11 0.92 0.24 -0.55 8.37 9.09 3hpnE1 LEU 164 HA 0.05 0.12 0.92 -0.75 4.35 4.69 3hpnE1 LEU 164 HB2 -0.27 -0.02 0.01 -0.04 1.64 1.32 3hpnE1 LEU 164 HB3 -0.28 -0.01 0.24 -0.04 1.64 1.55 3hpnE1 LEU 164 HG -0.40 -0.05 -0.17 -0.04 1.64 0.98 3hpnE1 LEU 164 HD13 -0.10 0.05 -0.03 -0.04 0.93 0.81 3hpnE1 LEU 164 HD23 -1.19 -0.01 -0.09 -0.04 0.89 -0.44 3hpnE1 LEU 165 H 0.11 0.60 0.39 -0.55 8.37 8.92 3hpnE1 LEU 165 HA 0.14 0.15 0.55 -0.75 4.35 4.43 3hpnE1 LEU 165 HB2 0.10 -0.00 -0.11 -0.04 1.64 1.59 3hpnE1 LEU 165 HB3 0.11 0.00 -0.03 -0.04 1.64 1.68 3hpnE1 LEU 165 HG 0.06 -0.01 -0.13 -0.04 1.64 1.52 3hpnE1 LEU 165 HD13 0.07 0.00 -0.16 -0.04 0.93 0.80 3hpnE1 LEU 165 HD23 0.08 -0.06 -0.25 -0.04 0.89 0.62 3hpnE1 SER 166 H 0.08 0.34 0.13 -0.55 8.46 8.46 3hpnE1 SER 166 HA 0.36 0.03 0.69 -0.75 4.49 4.82 3hpnE1 SER 166 HB2 0.16 0.19 -0.20 -0.04 3.95 4.05 3hpnE1 SER 166 HB3 0.15 -0.07 -0.02 -0.04 3.93 3.96 3hpnE1 VAL 167 H 0.33 0.05 0.13 -0.55 8.24 8.20 3hpnE1 VAL 167 HA 0.25 0.37 0.96 -0.75 4.13 4.96 3hpnE1 VAL 167 HB 0.48 -0.08 0.12 -0.04 2.12 2.61 3hpnE1 VAL 167 HG13 0.49 0.01 -0.15 -0.04 0.97 1.28 3hpnE1 VAL 167 HG23 -0.05 0.01 -0.24 -0.04 0.95 0.62 3hpnE1 ARG 168 H 0.26 0.80 0.31 -0.55 8.46 9.28 3hpnE1 ARG 168 HA 0.26 0.26 1.18 -0.75 4.34 5.28 3hpnE1 ARG 168 HB2 0.19 -0.09 -0.04 -0.04 1.90 1.92 3hpnE1 ARG 168 HB3 0.23 -0.01 0.16 -0.04 1.80 2.14 3hpnE1 ARG 168 HG2 0.24 0.02 -0.18 -0.04 1.67 1.70 3hpnE1 ARG 168 HG3 0.17 0.04 0.08 -0.04 1.67 1.91 3hpnE1 ARG 168 HD2 0.08 -0.04 -0.05 -0.04 3.22 3.17 3hpnE1 ARG 168 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.17 3hpnE1 VAL 169 H 0.27 0.74 0.43 -0.55 8.24 9.13 3hpnE1 VAL 169 HA 0.21 0.40 1.18 -0.75 4.13 5.17 3hpnE1 VAL 169 HB 0.25 -0.11 0.16 -0.04 2.12 2.38 3hpnE1 VAL 169 HG13 0.23 0.02 -0.13 -0.04 0.97 1.05 3hpnE1 VAL 169 HG23 0.24 -0.01 -0.19 -0.04 0.95 0.96 3hpnE1 TYR 170 H -0.03 0.69 0.47 -0.55 8.29 8.87 3hpnE1 TYR 170 HA 0.18 0.21 1.01 -0.75 4.56 5.22 3hpnE1 TYR 170 HB2 0.04 0.05 -0.07 -0.04 3.06 3.04 3hpnE1 TYR 170 HB3 0.09 -0.05 -0.33 -0.04 2.98 2.65 3hpnE1 TYR 170 HD2 0.07 0.00 -0.29 -0.04 7.15 6.89 3hpnE1 TYR 170 HE2 -0.11 -0.01 -0.16 -0.04 6.85 6.53 3hpnE1 TYR 171 H 0.15 0.47 0.38 -0.55 8.29 8.75 3hpnE1 TYR 171 HA 0.22 0.14 0.77 -0.75 4.56 4.94 3hpnE1 TYR 171 HB2 0.07 0.11 0.31 -0.04 3.06 3.51 3hpnE1 TYR 171 HB3 0.03 -0.01 0.05 -0.04 2.98 3.01 3hpnE1 TYR 171 HD2 0.08 0.06 -0.09 -0.04 7.15 7.16 3hpnE1 TYR 171 HE2 0.05 0.03 -0.13 -0.04 6.85 6.76 3hpnE1 LYS 172 H 0.36 0.22 0.20 -0.55 8.42 8.64 3hpnE1 LYS 172 HA 0.02 0.17 0.82 -0.75 4.32 4.58 3hpnE1 LYS 172 HB2 0.17 -0.01 0.14 -0.04 1.87 2.13 3hpnE1 LYS 172 HB3 0.05 0.03 -0.02 -0.04 1.79 1.82 3hpnE1 LYS 172 HG2 0.04 0.05 -0.16 -0.04 1.46 1.35 3hpnE1 LYS 172 HG3 0.07 -0.02 -0.03 -0.04 1.46 1.44 3hpnE1 LYS 172 HD2 -0.18 -0.01 -0.04 -0.04 1.69 1.42 3hpnE1 LYS 172 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.59 3hpnE1 LYS 172 HE2 -0.10 0.01 -0.05 -0.04 2.99 2.81 3hpnE1 LYS 172 HE3 -0.06 0.05 -0.06 -0.04 2.99 2.88 3hpnE1 LYS 173 H -0.07 0.35 0.17 -0.55 8.42 8.31 3hpnE1 LYS 173 HA 0.08 0.14 0.89 -0.75 4.32 4.68 3hpnE1 LYS 173 HB2 -0.18 -0.01 -0.12 -0.04 1.87 1.51 3hpnE1 LYS 173 HB3 -0.08 0.05 0.08 -0.04 1.79 1.80 3hpnE1 LYS 173 HG2 0.05 -0.01 -0.08 -0.04 1.46 1.38 3hpnE1 LYS 173 HG3 0.15 0.01 -0.00 -0.04 1.46 1.58 3hpnE1 LYS 173 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 3hpnE1 LYS 173 HD3 0.04 -0.00 -0.05 -0.04 1.68 1.63 3hpnE1 LYS 173 HE2 0.18 -0.01 -0.04 -0.04 2.99 3.08 3hpnE1 LYS 173 HE3 0.08 -0.01 -0.05 -0.04 2.99 2.97 3hpnE1 CYS 174 H 0.04 0.17 0.00 -0.55 8.50 8.16 3hpnE1 CYS 174 HA 0.02 0.04 0.17 -0.75 4.58 4.06 3hpnE1 CYS 174 HB2 0.00 0.18 -0.06 -0.04 2.97 3.05 3hpnE1 CYS 174 HB3 0.01 0.01 0.06 -0.04 2.97 3.00