============================================================================= 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 -1.702 -53.596 42.120 -99.200 -91.000 TRP 16 1.040 -3.469 -50.060 46.884 -99.200 -91.000 TRP6 16 1.020 -2.400 -52.111 47.299 -99.200 -91.000 HIS 19 0.900 5.796 -42.717 56.167 -99.200 -91.000 TYR 21 0.840 4.826 -39.422 46.849 -99.200 -91.000 TRP 25 1.040 6.844 -50.533 48.966 -99.200 -91.000 TRP6 25 1.020 6.902 -52.606 47.849 -99.200 -91.000 TYR 38 0.840 -2.072 -49.327 36.286 -99.200 -91.000 TYR 40 0.840 1.595 -49.341 44.516 -99.200 -91.000 TRP 53 1.040 6.795 -49.370 56.538 -99.200 -91.000 TRP6 53 1.020 5.697 -51.180 57.578 -99.200 -91.000 TRP 58 1.040 -10.835 -49.430 56.892 -99.200 -91.000 TRP6 58 1.020 -12.965 -48.742 57.604 -99.200 -91.000 TYR 60 0.840 -16.352 -50.743 54.561 -99.200 -91.000 PHE 68 1.000 -7.908 -68.727 53.524 -99.200 -91.000 PHE 73 1.000 6.846 -62.624 45.929 -99.200 -91.000 PHE 81 1.000 20.368 -54.927 41.840 -99.200 -91.000 PHE 92 1.000 7.221 -59.016 49.368 -99.200 -91.000 TYR 95 0.840 4.980 -55.587 59.530 -99.200 -91.000 TYR 96 0.840 -3.375 -58.469 60.945 -99.200 -91.000 TYR 103 0.840 -5.890 -45.922 61.998 -99.200 -91.000 PHE 107 1.000 1.964 -47.190 57.518 -99.200 -91.000 PHE 112 1.000 -0.595 -51.119 59.307 -99.200 -91.000 PHE 129 1.000 15.705 -58.989 35.001 -99.200 -91.000 HIS 133 0.900 12.940 -69.143 31.980 -99.200 -91.000 PHE 151 1.000 -8.949 -56.732 55.785 -99.200 -91.000 TYR 152 0.840 -6.306 -49.085 56.881 -99.200 -91.000 PHE 155 1.000 1.602 -55.670 50.455 -99.200 -91.000 TYR 170 0.840 -8.833 -66.283 48.637 -99.200 -91.000 TYR 171 0.840 -15.544 -63.559 53.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpnA1 GLU 1 HA -0.02 0.01 0.29 -0.75 4.29 3.81 3hpnA1 GLU 1 HB2 -0.18 -0.03 -0.03 -0.04 2.09 1.81 3hpnA1 GLU 1 HB3 -0.23 -0.03 -0.11 -0.04 1.99 1.58 3hpnA1 GLU 1 HG2 -0.10 -0.02 -0.02 -0.04 2.34 2.15 3hpnA1 GLU 1 HG3 -0.15 0.01 0.00 -0.04 2.34 2.16 3hpnA1 VAL 2 H -0.17 0.53 0.28 -0.55 8.24 8.32 3hpnA1 VAL 2 HA -0.09 0.16 0.93 -0.75 4.13 4.38 3hpnA1 VAL 2 HB -0.98 -0.08 0.14 -0.04 2.12 1.16 3hpnA1 VAL 2 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3hpnA1 VAL 2 HG23 -0.22 0.01 -0.05 -0.04 0.95 0.64 3hpnA1 VAL 3 H 0.01 0.19 0.12 -0.55 8.24 8.02 3hpnA1 VAL 3 HA 0.17 0.12 0.60 -0.75 4.13 4.27 3hpnA1 VAL 3 HB 0.05 0.00 0.09 -0.04 2.12 2.22 3hpnA1 VAL 3 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.84 3hpnA1 VAL 3 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 3hpnA1 LEU 4 H 0.21 0.77 0.52 -0.55 8.37 9.33 3hpnA1 LEU 4 HA 0.12 0.15 0.85 -0.75 4.35 4.71 3hpnA1 LEU 4 HB2 0.24 -0.02 0.02 -0.04 1.64 1.84 3hpnA1 LEU 4 HB3 0.12 0.01 0.00 -0.04 1.64 1.74 3hpnA1 LEU 4 HG 0.34 -0.01 -0.09 -0.04 1.64 1.84 3hpnA1 LEU 4 HD13 0.32 0.03 -0.11 -0.04 0.93 1.13 3hpnA1 LEU 4 HD23 0.26 0.02 -0.17 -0.04 0.89 0.96 3hpnA1 LEU 5 H 0.19 0.36 0.34 -0.55 8.37 8.71 3hpnA1 LEU 5 HA 0.15 0.15 0.68 -0.75 4.35 4.57 3hpnA1 LEU 5 HB2 0.08 0.13 -0.12 -0.04 1.64 1.70 3hpnA1 LEU 5 HB3 0.19 -0.09 0.06 -0.04 1.64 1.76 3hpnA1 LEU 5 HG 0.36 -0.02 -0.13 -0.04 1.64 1.82 3hpnA1 LEU 5 HD13 0.29 0.01 0.05 -0.04 0.93 1.24 3hpnA1 LEU 5 HD23 0.09 0.00 -0.05 -0.04 0.89 0.88 3hpnA1 ASP 6 H 0.20 0.26 0.04 -0.55 8.40 8.35 3hpnA1 ASP 6 HA 0.23 0.19 0.83 -0.75 4.63 5.13 3hpnA1 ASP 6 HB2 0.12 0.06 -0.19 -0.04 2.71 2.67 3hpnA1 ASP 6 HB3 0.10 0.01 0.12 -0.04 2.70 2.88 3hpnA1 PHE 7 H 0.40 0.67 0.25 -0.55 8.34 9.11 3hpnA1 PHE 7 HA 0.12 0.13 0.30 -0.75 4.62 4.41 3hpnA1 PHE 7 HB2 0.18 0.07 0.09 -0.04 3.15 3.45 3hpnA1 PHE 7 HB3 0.08 -0.36 0.18 -0.04 3.06 2.93 3hpnA1 PHE 7 HD2 -0.36 0.09 -0.23 -0.04 7.28 6.73 3hpnA1 PHE 7 HE2 -0.29 0.19 -0.20 -0.04 7.38 7.03 3hpnA1 PHE 7 HZ -0.23 -0.07 -0.39 -0.04 7.32 6.58 3hpnA1 ALA 8 H 0.19 -0.02 -0.03 -0.55 8.40 7.98 3hpnA1 ALA 8 HA -0.21 0.14 0.45 -0.75 4.34 3.97 3hpnA1 ALA 8 HB3 0.09 0.02 0.12 -0.04 1.41 1.59 3hpnA1 ALA 9 H 0.01 0.14 -0.45 -0.55 8.40 7.55 3hpnA1 ALA 9 HA -0.01 0.16 0.62 -0.75 4.34 4.36 3hpnA1 ALA 9 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3hpnA1 ALA 10 H -0.01 0.14 0.12 -0.55 8.40 8.10 3hpnA1 ALA 10 HA -0.04 0.12 -0.12 -0.75 4.34 3.54 3hpnA1 ALA 10 HB3 -0.01 0.02 0.19 -0.04 1.41 1.57 3hpnA1 GLY 11 H -0.11 0.50 0.78 -0.55 8.43 9.06 3hpnA1 GLY 11 HA2 -0.12 -0.04 0.37 -0.51 4.01 3.71 3hpnA1 GLY 11 HA3 -0.03 0.18 0.81 -0.51 4.01 4.45 3hpnA1 GLY 12 H -0.11 0.59 0.39 -0.55 8.43 8.76 3hpnA1 GLY 12 HA2 0.13 0.05 0.57 -0.51 4.01 4.25 3hpnA1 GLY 12 HA3 0.02 0.17 0.43 -0.51 4.01 4.11 3hpnA1 GLU 13 H -0.35 0.01 -0.19 -0.55 8.60 7.52 3hpnA1 GLU 13 HA -0.31 0.09 0.40 -0.75 4.29 3.71 3hpnA1 GLU 13 HB2 -0.53 -0.03 0.03 -0.04 2.09 1.52 3hpnA1 GLU 13 HB3 -0.92 0.06 0.02 -0.04 1.99 1.10 3hpnA1 GLU 13 HG2 -0.51 0.02 -0.34 -0.04 2.34 1.47 3hpnA1 GLU 13 HG3 -1.74 -0.01 -0.09 -0.04 2.34 0.46 3hpnA1 LEU 14 H -0.02 0.23 -0.45 -0.55 8.37 7.58 3hpnA1 LEU 14 HA 0.06 0.08 0.69 -0.75 4.35 4.43 3hpnA1 LEU 14 HB2 0.06 0.17 0.06 -0.04 1.64 1.89 3hpnA1 LEU 14 HB3 0.09 -0.03 -0.00 -0.04 1.64 1.65 3hpnA1 LEU 14 HG 0.01 -0.00 0.02 -0.04 1.64 1.62 3hpnA1 LEU 14 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.65 3hpnA1 LEU 14 HD23 -0.05 -0.02 0.06 -0.04 0.89 0.83 3hpnA1 GLY 15 H 0.20 0.12 0.15 -0.55 8.43 8.36 3hpnA1 GLY 15 HA2 0.19 -0.01 0.28 -0.51 4.01 3.96 3hpnA1 GLY 15 HA3 0.24 0.10 0.39 -0.51 4.01 4.23 3hpnA1 TRP 16 H 0.56 0.10 -0.13 -0.55 7.97 7.96 3hpnA1 TRP 16 HA 0.06 0.23 0.86 -0.75 4.62 5.02 3hpnA1 TRP 16 HB2 0.10 -0.04 -0.07 -0.04 3.23 3.18 3hpnA1 TRP 16 HB3 -0.18 0.06 -0.13 -0.04 3.23 2.93 3hpnA1 TRP 16 HD1 0.15 -0.11 -0.73 -0.04 7.22 6.49 3hpnA1 TRP 16 HE1 0.19 0.18 -0.02 -0.04 10.20 10.51 3hpnA1 TRP 16 HE3 -0.49 -0.01 -0.29 -0.04 7.59 6.76 3hpnA1 TRP 16 HZ2 0.23 -0.02 -0.02 -0.04 7.44 7.58 3hpnA1 TRP 16 HZ3 -0.38 -0.03 -0.17 -0.04 7.13 6.50 3hpnA1 TRP 16 HH2 -0.01 -0.06 -0.09 -0.04 7.19 6.99 3hpnA1 LEU 17 H 0.06 0.64 0.24 -0.55 8.37 8.77 3hpnA1 LEU 17 HA 0.11 0.08 0.73 -0.75 4.35 4.52 3hpnA1 LEU 17 HB2 0.03 0.03 -0.03 -0.04 1.64 1.62 3hpnA1 LEU 17 HB3 -0.08 0.00 0.10 -0.04 1.64 1.62 3hpnA1 LEU 17 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 3hpnA1 LEU 17 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.89 3hpnA1 LEU 17 HD23 -0.18 -0.02 -0.34 -0.04 0.89 0.30 3hpnA1 THR 18 H 0.17 0.20 0.17 -0.55 8.28 8.27 3hpnA1 THR 18 HA 0.08 0.32 1.13 -0.75 4.39 5.17 3hpnA1 THR 18 HB 0.25 0.05 0.03 -0.04 4.32 4.61 3hpnA1 THR 18 HG23 0.21 0.02 -0.19 -0.04 1.22 1.21 3hpnA1 HIS 19 H 0.20 0.72 0.28 -0.55 8.41 9.07 3hpnA1 HIS 19 HA 0.14 -0.03 0.66 -0.75 4.63 4.64 3hpnA1 HIS 19 HB2 0.03 0.05 -0.17 -0.04 3.26 3.12 3hpnA1 HIS 19 HB3 -0.06 -0.03 0.02 -0.04 3.20 3.08 3hpnA1 HIS 19 HD2 0.11 -0.03 -0.12 -0.04 6.97 6.89 3hpnA1 HIS 19 HE1 0.04 -0.00 0.05 -0.04 7.75 7.79 3hpnA1 PRO 20 HA -0.33 0.09 0.43 -0.51 4.44 4.12 3hpnA1 PRO 20 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.15 3hpnA1 PRO 20 HB3 -0.18 0.06 0.15 -0.04 2.02 2.01 3hpnA1 PRO 20 HG2 -0.05 -0.03 0.11 -0.04 2.03 2.02 3hpnA1 PRO 20 HG3 -0.12 0.10 0.15 -0.04 2.03 2.12 3hpnA1 PRO 20 HD2 0.04 -0.10 0.31 -0.04 3.68 3.88 3hpnA1 PRO 20 HD3 0.07 0.41 0.63 -0.04 3.65 4.72 3hpnA1 TYR 21 H 0.16 0.16 0.18 -0.55 8.29 8.24 3hpnA1 TYR 21 HA 0.08 0.21 0.77 -0.75 4.56 4.86 3hpnA1 TYR 21 HB2 0.09 0.18 0.12 -0.04 3.06 3.41 3hpnA1 TYR 21 HB3 0.06 -0.05 0.16 -0.04 2.98 3.11 3hpnA1 TYR 21 HD2 0.07 -0.00 -0.05 -0.04 7.15 7.13 3hpnA1 TYR 21 HE2 0.07 -0.00 0.01 -0.04 6.85 6.89 3hpnA1 GLY 22 H -0.59 0.29 -0.03 -0.55 8.43 7.56 3hpnA1 GLY 22 HA2 -0.63 0.02 0.31 -0.51 4.01 3.21 3hpnA1 GLY 22 HA3 -0.22 0.19 0.82 -0.51 4.01 4.30 3hpnA1 LYS 23 H -0.11 0.06 -0.41 -0.55 8.42 7.40 3hpnA1 LYS 23 HA -0.09 0.21 0.79 -0.75 4.32 4.48 3hpnA1 LYS 23 HB2 -0.06 -0.09 0.11 -0.04 1.87 1.79 3hpnA1 LYS 23 HB3 -0.07 -0.00 0.07 -0.04 1.79 1.74 3hpnA1 LYS 23 HG2 -0.06 0.02 -0.02 -0.04 1.46 1.36 3hpnA1 LYS 23 HG3 -0.07 -0.00 -0.35 -0.04 1.46 1.00 3hpnA1 LYS 23 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 3hpnA1 LYS 23 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 3hpnA1 LYS 23 HE2 -0.03 0.02 -0.09 -0.04 2.99 2.84 3hpnA1 LYS 23 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.90 3hpnA1 GLY 24 H -0.06 0.04 0.01 -0.55 8.43 7.87 3hpnA1 GLY 24 HA2 -0.17 -0.10 0.19 -0.51 4.01 3.42 3hpnA1 GLY 24 HA3 -0.02 -0.05 0.41 -0.51 4.01 3.84 3hpnA1 TRP 25 H 0.25 0.02 0.06 -0.55 7.97 7.75 3hpnA1 TRP 25 HA 0.02 0.18 0.38 -0.75 4.62 4.45 3hpnA1 TRP 25 HB2 0.02 0.02 0.01 -0.04 3.23 3.25 3hpnA1 TRP 25 HB3 0.08 -0.02 -0.11 -0.04 3.23 3.14 3hpnA1 TRP 25 HD1 -0.02 0.01 -0.43 -0.04 7.22 6.73 3hpnA1 TRP 25 HE1 -0.15 0.21 -0.14 -0.04 10.20 10.08 3hpnA1 TRP 25 HE3 -0.02 -0.04 -0.45 -0.04 7.59 7.05 3hpnA1 TRP 25 HZ2 -0.16 -0.03 -0.36 -0.04 7.44 6.86 3hpnA1 TRP 25 HZ3 -0.24 0.12 -0.21 -0.04 7.13 6.76 3hpnA1 TRP 25 HH2 -0.63 -0.02 -0.17 -0.04 7.19 6.33 3hpnA1 ASP 26 H 0.40 0.19 0.31 -0.55 8.40 8.74 3hpnA1 ASP 26 HA 0.18 0.07 0.87 -0.75 4.63 5.00 3hpnA1 ASP 26 HB2 0.04 0.23 -0.15 -0.04 2.71 2.79 3hpnA1 ASP 26 HB3 0.05 -0.07 0.08 -0.04 2.70 2.71 3hpnA1 LEU 27 H 0.04 0.14 0.17 -0.55 8.37 8.18 3hpnA1 LEU 27 HA -0.57 0.25 0.81 -0.75 4.35 4.09 3hpnA1 LEU 27 HB2 -0.55 -0.01 0.10 -0.04 1.64 1.14 3hpnA1 LEU 27 HB3 -0.08 -0.03 0.16 -0.04 1.64 1.65 3hpnA1 LEU 27 HG 0.01 -0.00 -0.19 -0.04 1.64 1.41 3hpnA1 LEU 27 HD13 -0.45 0.05 -0.03 -0.04 0.93 0.45 3hpnA1 LEU 27 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 3hpnA1 MET 28 H -0.08 0.60 0.45 -0.55 8.47 8.90 3hpnA1 MET 28 HA -0.03 0.16 0.93 -0.75 4.52 4.84 3hpnA1 MET 28 HB2 -0.02 -0.03 -0.06 -0.04 2.15 2.00 3hpnA1 MET 28 HB3 -0.03 -0.01 -0.02 -0.04 2.03 1.94 3hpnA1 MET 28 HG2 -0.01 0.05 -0.50 -0.04 2.63 2.13 3hpnA1 MET 28 HG3 0.00 0.10 -0.13 -0.04 2.56 2.49 3hpnA1 MET 28 HE3 0.00 0.01 -0.12 -0.04 2.10 1.95 3hpnA1 GLN 29 H -0.10 0.20 0.11 -0.55 8.47 8.14 3hpnA1 GLN 29 HA -0.44 0.21 0.91 -0.75 4.36 4.28 3hpnA1 GLN 29 HB2 -0.49 -0.02 -0.07 -0.04 2.15 1.52 3hpnA1 GLN 29 HB3 -0.21 -0.03 0.10 -0.04 2.02 1.85 3hpnA1 GLN 29 HG2 -0.34 0.12 -0.34 -0.04 2.40 1.80 3hpnA1 GLN 29 HG3 -1.00 -0.03 -0.12 -0.04 2.39 1.20 3hpnA1 GLN 29 HE21 -0.08 -0.01 -0.08 -0.04 6.97 6.76 3hpnA1 GLN 29 HE22 -0.14 0.00 -0.20 -0.04 7.69 7.31 3hpnA1 ASN 30 H -0.17 0.74 0.25 -0.55 8.53 8.81 3hpnA1 ASN 30 HA -0.08 0.15 0.89 -0.75 4.76 4.96 3hpnA1 ASN 30 HB2 -0.06 0.12 0.09 -0.04 2.88 2.99 3hpnA1 ASN 30 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.73 3hpnA1 ASN 30 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.85 3hpnA1 ASN 30 HD22 -0.05 0.11 0.04 -0.04 7.74 7.80 3hpnA1 ILE 31 H -0.06 0.24 0.14 -0.55 8.25 8.02 3hpnA1 ILE 31 HA -0.08 0.36 0.94 -0.75 4.18 4.66 3hpnA1 ILE 31 HB -0.05 -0.03 0.01 -0.04 1.89 1.78 3hpnA1 ILE 31 HG12 -0.10 0.08 -0.32 -0.04 1.49 1.11 3hpnA1 ILE 31 HG13 -0.09 -0.04 -0.51 -0.04 1.21 0.52 3hpnA1 ILE 31 HG23 -0.04 -0.02 -0.33 -0.04 0.93 0.49 3hpnA1 ILE 31 HD13 -0.05 0.00 -0.11 -0.04 0.88 0.68 3hpnA1 MET 32 H -0.04 0.77 0.14 -0.55 8.47 8.80 3hpnA1 MET 32 HA -0.02 0.09 0.81 -0.75 4.52 4.65 3hpnA1 MET 32 HB2 -0.02 0.02 -0.15 -0.04 2.15 1.95 3hpnA1 MET 32 HB3 -0.02 0.05 0.04 -0.04 2.03 2.06 3hpnA1 MET 32 HG2 -0.01 0.02 -0.04 -0.04 2.63 2.55 3hpnA1 MET 32 HG3 -0.01 0.01 -0.17 -0.04 2.56 2.34 3hpnA1 MET 32 HE3 -0.01 0.02 0.01 -0.04 2.10 2.08 3hpnA1 ASN 33 H -0.02 0.18 0.09 -0.55 8.53 8.24 3hpnA1 ASN 33 HA -0.01 0.04 0.33 -0.75 4.76 4.36 3hpnA1 ASN 33 HB2 -0.01 0.13 0.03 -0.04 2.88 2.98 3hpnA1 ASN 33 HB3 -0.01 0.03 0.20 -0.04 2.79 2.97 3hpnA1 ASN 33 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 3hpnA1 ASN 33 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 3hpnA1 ASP 34 H -0.02 0.05 -0.27 -0.55 8.40 7.61 3hpnA1 ASP 34 HA -0.02 -0.02 0.17 -0.75 4.63 4.00 3hpnA1 ASP 34 HB2 -0.01 0.19 -0.19 -0.04 2.71 2.65 3hpnA1 ASP 34 HB3 -0.01 0.01 0.13 -0.04 2.70 2.78 3hpnA1 MET 35 H -0.02 0.53 -0.69 -0.55 8.47 7.73 3hpnA1 MET 35 HA -0.02 0.18 0.86 -0.75 4.52 4.79 3hpnA1 MET 35 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 3hpnA1 MET 35 HB3 -0.02 0.04 0.00 -0.04 2.03 2.02 3hpnA1 MET 35 HG2 -0.01 0.13 -0.00 -0.04 2.63 2.71 3hpnA1 MET 35 HG3 -0.01 -0.06 0.02 -0.04 2.56 2.47 3hpnA1 MET 35 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 3hpnA1 PRO 36 HA -0.15 0.17 0.72 -0.51 4.44 4.67 3hpnA1 PRO 36 HB2 -0.12 -0.02 -0.03 -0.04 2.28 2.08 3hpnA1 PRO 36 HB3 -0.12 0.00 0.05 -0.04 2.02 1.91 3hpnA1 PRO 36 HG2 0.04 0.00 0.13 -0.04 2.03 2.17 3hpnA1 PRO 36 HG3 0.03 0.02 0.08 -0.04 2.03 2.11 3hpnA1 PRO 36 HD2 -0.01 0.07 0.30 -0.04 3.68 4.00 3hpnA1 PRO 36 HD3 -0.02 0.22 0.13 -0.04 3.65 3.94 3hpnA1 ILE 37 H -0.18 1.05 0.32 -0.55 8.25 8.89 3hpnA1 ILE 37 HA -0.04 0.12 0.84 -0.75 4.18 4.35 3hpnA1 ILE 37 HB -0.02 0.05 -0.02 -0.04 1.89 1.85 3hpnA1 ILE 37 HG12 -0.01 -0.06 -0.27 -0.04 1.49 1.11 3hpnA1 ILE 37 HG13 0.02 0.11 -0.04 -0.04 1.21 1.26 3hpnA1 ILE 37 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 3hpnA1 ILE 37 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 3hpnA1 TYR 38 H 0.07 0.18 0.11 -0.55 8.29 8.09 3hpnA1 TYR 38 HA -0.06 0.27 0.84 -0.75 4.56 4.85 3hpnA1 TYR 38 HB2 -0.40 0.01 0.05 -0.04 3.06 2.68 3hpnA1 TYR 38 HB3 -0.17 0.00 -0.00 -0.04 2.98 2.76 3hpnA1 TYR 38 HD2 -0.16 0.06 -0.12 -0.04 7.15 6.89 3hpnA1 TYR 38 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.63 3hpnA1 MET 39 H 0.12 0.44 0.38 -0.55 8.47 8.86 3hpnA1 MET 39 HA 0.26 0.21 0.66 -0.75 4.52 4.89 3hpnA1 MET 39 HB2 0.08 0.00 -0.22 -0.04 2.15 1.97 3hpnA1 MET 39 HB3 0.10 0.06 -0.30 -0.04 2.03 1.85 3hpnA1 MET 39 HG2 0.02 0.04 -0.02 -0.04 2.63 2.63 3hpnA1 MET 39 HG3 0.04 -0.03 -0.32 -0.04 2.56 2.21 3hpnA1 MET 39 HE3 0.02 0.01 -0.20 -0.04 2.10 1.89 3hpnA1 TYR 40 H -0.10 0.51 0.24 -0.55 8.29 8.39 3hpnA1 TYR 40 HA 0.05 0.31 0.94 -0.75 4.56 5.10 3hpnA1 TYR 40 HB2 -0.54 0.01 0.12 -0.04 3.06 2.60 3hpnA1 TYR 40 HB3 -0.14 -0.05 -0.06 -0.04 2.98 2.70 3hpnA1 TYR 40 HD2 -0.47 -0.05 -0.22 -0.04 7.15 6.37 3hpnA1 TYR 40 HE2 -0.29 0.05 -0.15 -0.04 6.85 6.42 3hpnA1 SER 41 H 0.28 0.53 0.32 -0.55 8.46 9.04 3hpnA1 SER 41 HA 0.14 0.30 1.11 -0.75 4.49 5.29 3hpnA1 SER 41 HB2 0.07 -0.06 -0.28 -0.04 3.95 3.64 3hpnA1 SER 41 HB3 0.05 0.08 -0.00 -0.04 3.93 4.02 3hpnA1 VAL 42 H -0.19 0.58 0.29 -0.55 8.24 8.37 3hpnA1 VAL 42 HA -0.20 0.20 0.46 -0.75 4.13 3.83 3hpnA1 VAL 42 HB -0.76 0.07 -0.30 -0.04 2.12 1.09 3hpnA1 VAL 42 HG13 -1.35 -0.00 -0.08 -0.04 0.97 -0.50 3hpnA1 VAL 42 HG23 -0.41 0.00 -0.14 -0.04 0.95 0.36 3hpnA1 CYS 43 H -0.17 0.22 -0.04 -0.55 8.50 7.96 3hpnA1 CYS 43 HA -0.13 0.26 0.74 -0.75 4.58 4.69 3hpnA1 CYS 43 HB2 -0.03 0.02 -0.28 -0.04 2.97 2.64 3hpnA1 CYS 43 HB3 -0.04 0.03 0.11 -0.04 2.97 3.03 3hpnA1 ASN 44 H -0.20 0.18 -0.09 -0.55 8.53 7.87 3hpnA1 ASN 44 HA -0.14 0.15 0.84 -0.75 4.76 4.85 3hpnA1 ASN 44 HB2 -0.16 -0.02 0.14 -0.04 2.88 2.80 3hpnA1 ASN 44 HB3 -0.12 0.05 0.12 -0.04 2.79 2.80 3hpnA1 ASN 44 HD21 -0.11 0.01 -0.10 -0.04 7.03 6.79 3hpnA1 ASN 44 HD22 -0.12 -0.01 -0.02 -0.04 7.74 7.54 3hpnA1 VAL 45 H -0.28 0.33 -0.28 -0.55 8.24 7.46 3hpnA1 VAL 45 HA -0.21 0.33 0.46 -0.75 4.13 3.95 3hpnA1 VAL 45 HB -0.45 0.02 0.09 -0.04 2.12 1.73 3hpnA1 VAL 45 HG13 -0.31 0.02 -0.26 -0.04 0.97 0.38 3hpnA1 VAL 45 HG23 -1.44 0.02 -0.09 -0.04 0.95 -0.61 3hpnA1 MET 46 H -0.18 0.05 -0.16 -0.55 8.47 7.62 3hpnA1 MET 46 HA -0.12 0.11 0.57 -0.75 4.52 4.33 3hpnA1 MET 46 HB2 -0.09 0.01 0.00 -0.04 2.15 2.03 3hpnA1 MET 46 HB3 -0.07 0.01 0.12 -0.04 2.03 2.06 3hpnA1 MET 46 HG2 -0.20 -0.06 -0.04 -0.04 2.63 2.28 3hpnA1 MET 46 HG3 -0.06 0.04 -0.00 -0.04 2.56 2.49 3hpnA1 MET 46 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 3hpnA1 SER 47 H -0.10 0.23 -0.28 -0.55 8.46 7.76 3hpnA1 SER 47 HA -0.05 0.13 0.76 -0.75 4.49 4.58 3hpnA1 SER 47 HB2 -0.04 0.10 -0.00 -0.04 3.95 3.96 3hpnA1 SER 47 HB3 -0.05 0.03 0.01 -0.04 3.93 3.88 3hpnA1 GLY 48 H -0.03 0.07 0.06 -0.55 8.43 7.99 3hpnA1 GLY 48 HA2 -0.04 0.19 0.45 -0.51 4.01 4.11 3hpnA1 GLY 48 HA3 -0.02 0.01 0.35 -0.51 4.01 3.83 3hpnA1 ASP 49 H -0.01 0.15 0.16 -0.55 8.40 8.15 3hpnA1 ASP 49 HA 0.00 0.05 0.32 -0.75 4.63 4.24 3hpnA1 ASP 49 HB2 -0.01 0.15 -0.25 -0.04 2.71 2.56 3hpnA1 ASP 49 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 3hpnA1 GLN 50 H -0.03 0.12 -0.27 -0.55 8.47 7.75 3hpnA1 GLN 50 HA -0.04 0.02 0.47 -0.75 4.36 4.06 3hpnA1 GLN 50 HB2 -0.07 0.11 -0.50 -0.04 2.15 1.65 3hpnA1 GLN 50 HB3 -0.10 -0.14 -0.18 -0.04 2.02 1.55 3hpnA1 GLN 50 HG2 -0.07 0.23 -0.09 -0.04 2.40 2.43 3hpnA1 GLN 50 HG3 -0.11 0.07 0.03 -0.04 2.39 2.33 3hpnA1 GLN 50 HE21 -0.06 -0.12 -0.09 -0.04 6.97 6.66 3hpnA1 GLN 50 HE22 -0.06 0.25 -0.25 -0.04 7.69 7.59 3hpnA1 ASP 51 H 0.00 0.11 0.07 -0.55 8.40 8.04 3hpnA1 ASP 51 HA 0.02 0.17 0.66 -0.75 4.63 4.72 3hpnA1 ASP 51 HB2 0.10 0.08 -0.21 -0.04 2.71 2.64 3hpnA1 ASP 51 HB3 0.15 -0.03 0.18 -0.04 2.70 2.96 3hpnA1 ASN 52 H -0.10 0.60 0.24 -0.55 8.53 8.73 3hpnA1 ASN 52 HA 0.18 0.30 1.13 -0.75 4.76 5.62 3hpnA1 ASN 52 HB2 -0.30 -0.08 0.16 -0.04 2.88 2.62 3hpnA1 ASN 52 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 3hpnA1 ASN 52 HD21 -0.15 0.06 -0.02 -0.04 7.03 6.88 3hpnA1 ASN 52 HD22 -0.28 -0.04 -0.02 -0.04 7.74 7.36 3hpnA1 TRP 53 H 0.43 0.77 0.50 -0.55 7.97 9.12 3hpnA1 TRP 53 HA 0.16 0.36 1.20 -0.75 4.62 5.58 3hpnA1 TRP 53 HB2 -0.01 0.14 0.17 -0.04 3.23 3.49 3hpnA1 TRP 53 HB3 -0.44 -0.06 -0.10 -0.04 3.23 2.58 3hpnA1 TRP 53 HD1 0.13 0.23 -0.20 -0.04 7.22 7.34 3hpnA1 TRP 53 HE1 0.03 0.01 -0.15 -0.04 10.20 10.06 3hpnA1 TRP 53 HE3 -0.23 -0.01 -0.26 -0.04 7.59 7.04 3hpnA1 TRP 53 HZ2 -0.23 0.02 -0.11 -0.04 7.44 7.07 3hpnA1 TRP 53 HZ3 -0.49 -0.01 -0.27 -0.04 7.13 6.31 3hpnA1 TRP 53 HH2 -1.62 0.04 -0.17 -0.04 7.19 5.40 3hpnA1 LEU 54 H -0.08 0.47 0.35 -0.55 8.37 8.57 3hpnA1 LEU 54 HA -0.21 0.30 1.02 -0.75 4.35 4.70 3hpnA1 LEU 54 HB2 -1.48 -0.03 -0.05 -0.04 1.64 0.03 3hpnA1 LEU 54 HB3 -0.98 -0.05 0.17 -0.04 1.64 0.73 3hpnA1 LEU 54 HG -0.03 -0.00 -0.39 -0.04 1.64 1.18 3hpnA1 LEU 54 HD13 -0.71 0.05 -0.16 -0.04 0.93 0.07 3hpnA1 LEU 54 HD23 -1.12 -0.02 -0.12 -0.04 0.89 -0.41 3hpnA1 ARG 55 H -0.16 0.84 0.30 -0.55 8.46 8.89 3hpnA1 ARG 55 HA -0.12 0.21 1.21 -0.75 4.34 4.88 3hpnA1 ARG 55 HB2 -0.63 -0.11 -0.15 -0.04 1.90 0.96 3hpnA1 ARG 55 HB3 -0.25 -0.04 0.07 -0.04 1.80 1.54 3hpnA1 ARG 55 HG2 0.08 0.23 0.02 -0.04 1.67 1.95 3hpnA1 ARG 55 HG3 -0.01 -0.11 -0.14 -0.04 1.67 1.38 3hpnA1 ARG 55 HD2 -0.31 -0.07 -0.14 -0.04 3.22 2.66 3hpnA1 ARG 55 HD3 -0.01 -0.12 -0.16 -0.04 3.22 2.90 3hpnA1 THR 56 H -0.26 0.49 0.29 -0.55 8.28 8.25 3hpnA1 THR 56 HA -1.93 0.02 0.47 -0.75 4.39 2.19 3hpnA1 THR 56 HB -0.72 0.01 0.14 -0.04 4.32 3.71 3hpnA1 THR 56 HG23 -0.70 0.02 0.01 -0.04 1.22 0.51 3hpnA1 ASN 57 H -0.60 0.08 0.11 -0.55 8.53 7.57 3hpnA1 ASN 57 HA 0.07 0.08 0.60 -0.75 4.76 4.76 3hpnA1 ASN 57 HB2 0.05 -0.03 0.11 -0.04 2.88 2.97 3hpnA1 ASN 57 HB3 0.05 0.13 0.17 -0.04 2.79 3.10 3hpnA1 ASN 57 HD21 -0.04 -0.07 -0.07 -0.04 7.03 6.81 3hpnA1 ASN 57 HD22 -0.06 0.39 -0.18 -0.04 7.74 7.85 3hpnA1 TRP 58 H 0.22 0.05 0.13 -0.55 7.97 7.82 3hpnA1 TRP 58 HA -0.96 0.10 0.52 -0.75 4.62 3.53 3hpnA1 TRP 58 HB2 -0.18 -0.07 0.12 -0.04 3.23 3.06 3hpnA1 TRP 58 HB3 -0.31 -0.00 0.02 -0.04 3.23 2.90 3hpnA1 TRP 58 HD1 -1.49 0.12 -0.11 -0.04 7.22 5.69 3hpnA1 TRP 58 HE1 -0.31 -0.02 -0.33 -0.04 10.20 9.50 3hpnA1 TRP 58 HE3 -0.34 0.01 -0.09 -0.04 7.59 7.14 3hpnA1 TRP 58 HZ2 -0.18 0.11 -0.40 -0.04 7.44 6.93 3hpnA1 TRP 58 HZ3 -0.16 0.02 -0.07 -0.04 7.13 6.88 3hpnA1 TRP 58 HH2 -0.12 0.14 -0.20 -0.04 7.19 6.97 3hpnA1 VAL 59 H -0.90 0.53 0.34 -0.55 8.24 7.65 3hpnA1 VAL 59 HA -0.51 0.15 0.94 -0.75 4.13 3.96 3hpnA1 VAL 59 HB -1.73 -0.01 0.06 -0.04 2.12 0.41 3hpnA1 VAL 59 HG13 -0.34 0.06 -0.14 -0.04 0.97 0.51 3hpnA1 VAL 59 HG23 -0.34 0.04 -0.12 -0.04 0.95 0.49 3hpnA1 TYR 60 H -0.35 0.15 0.12 -0.55 8.29 7.66 3hpnA1 TYR 60 HA -0.73 0.12 0.63 -0.75 4.56 3.82 3hpnA1 TYR 60 HB2 -0.26 0.02 0.10 -0.04 3.06 2.88 3hpnA1 TYR 60 HB3 -0.25 -0.06 0.04 -0.04 2.98 2.67 3hpnA1 TYR 60 HD2 -0.33 0.06 0.05 -0.04 7.15 6.89 3hpnA1 TYR 60 HE2 -0.12 0.01 -0.02 -0.04 6.85 6.68 3hpnA1 ARG 61 H -0.08 0.75 0.37 -0.55 8.46 8.94 3hpnA1 ARG 61 HA 0.16 0.04 0.45 -0.75 4.34 4.24 3hpnA1 ARG 61 HB2 0.09 -0.09 -0.19 -0.04 1.90 1.67 3hpnA1 ARG 61 HB3 0.00 0.12 0.04 -0.04 1.80 1.92 3hpnA1 ARG 61 HG2 -0.08 0.01 -0.42 -0.04 1.67 1.15 3hpnA1 ARG 61 HG3 -0.05 -0.16 -0.15 -0.04 1.67 1.28 3hpnA1 ARG 61 HD2 -0.07 0.17 -0.38 -0.04 3.22 2.91 3hpnA1 ARG 61 HD3 0.00 -0.24 -0.33 -0.04 3.22 2.61 3hpnA1 GLY 62 H 0.00 0.07 -0.00 -0.55 8.43 7.95 3hpnA1 GLY 62 HA2 -0.03 0.02 0.29 -0.51 4.01 3.79 3hpnA1 GLY 62 HA3 -0.01 -0.01 0.51 -0.51 4.01 4.00 3hpnA1 GLU 63 H -0.07 0.09 0.14 -0.55 8.60 8.22 3hpnA1 GLU 63 HA -0.07 0.24 0.73 -0.75 4.29 4.43 3hpnA1 GLU 63 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 3hpnA1 GLU 63 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 3hpnA1 GLU 63 HG2 0.06 -0.04 0.04 -0.04 2.34 2.35 3hpnA1 GLU 63 HG3 0.02 0.01 -0.20 -0.04 2.34 2.13 3hpnA1 ALA 64 H -0.41 0.34 -0.17 -0.55 8.40 7.61 3hpnA1 ALA 64 HA -0.77 -0.07 0.45 -0.75 4.34 3.20 3hpnA1 ALA 64 HB3 -0.67 0.01 -0.04 -0.04 1.41 0.68 3hpnA1 GLU 65 H -0.17 0.01 0.21 -0.55 8.60 8.10 3hpnA1 GLU 65 HA -0.13 0.33 0.95 -0.75 4.29 4.70 3hpnA1 GLU 65 HB2 -0.07 -0.02 0.19 -0.04 2.09 2.16 3hpnA1 GLU 65 HB3 -0.07 -0.05 0.04 -0.04 1.99 1.87 3hpnA1 GLU 65 HG2 -0.06 -0.04 0.07 -0.04 2.34 2.27 3hpnA1 GLU 65 HG3 -0.08 0.19 -0.04 -0.04 2.34 2.37 3hpnA1 ARG 66 H -0.10 0.08 0.22 -0.55 8.46 8.11 3hpnA1 ARG 66 HA -0.27 0.39 1.13 -0.75 4.34 4.84 3hpnA1 ARG 66 HB2 -0.16 -0.03 0.00 -0.04 1.90 1.67 3hpnA1 ARG 66 HB3 -0.17 -0.07 0.17 -0.04 1.80 1.70 3hpnA1 ARG 66 HG2 -0.83 -0.01 -0.20 -0.04 1.67 0.59 3hpnA1 ARG 66 HG3 -0.39 0.17 -0.13 -0.04 1.67 1.28 3hpnA1 ARG 66 HD2 -0.16 -0.01 -0.11 -0.04 3.22 2.90 3hpnA1 ARG 66 HD3 -0.18 -0.04 -0.07 -0.04 3.22 2.88 3hpnA1 ILE 67 H -0.37 0.46 0.27 -0.55 8.25 8.05 3hpnA1 ILE 67 HA -0.10 0.18 1.00 -0.75 4.18 4.51 3hpnA1 ILE 67 HB -0.11 0.04 -0.01 -0.04 1.89 1.77 3hpnA1 ILE 67 HG12 -0.47 0.05 0.02 -0.04 1.49 1.05 3hpnA1 ILE 67 HG13 -0.35 -0.07 -0.15 -0.04 1.21 0.60 3hpnA1 ILE 67 HG23 -0.21 -0.00 -0.23 -0.04 0.93 0.45 3hpnA1 ILE 67 HD13 -0.71 0.00 -0.17 -0.04 0.88 -0.04 3hpnA1 PHE 68 H -0.17 1.06 0.54 -0.55 8.34 9.22 3hpnA1 PHE 68 HA -0.21 0.21 1.07 -0.75 4.62 4.93 3hpnA1 PHE 68 HB2 -1.56 0.00 0.10 -0.04 3.15 1.66 3hpnA1 PHE 68 HB3 -0.42 -0.01 0.00 -0.04 3.06 2.59 3hpnA1 PHE 68 HD2 -0.18 0.02 -0.06 -0.04 7.28 7.02 3hpnA1 PHE 68 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 3hpnA1 PHE 68 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.21 3hpnA1 ILE 69 H 0.04 0.80 0.39 -0.55 8.25 8.94 3hpnA1 ILE 69 HA 0.14 0.23 1.16 -0.75 4.18 4.96 3hpnA1 ILE 69 HB 0.04 -0.04 0.13 -0.04 1.89 1.98 3hpnA1 ILE 69 HG12 0.04 0.01 -0.20 -0.04 1.49 1.29 3hpnA1 ILE 69 HG13 -0.09 -0.05 -0.44 -0.04 1.21 0.60 3hpnA1 ILE 69 HG23 0.17 -0.01 -0.21 -0.04 0.93 0.83 3hpnA1 ILE 69 HD13 -0.09 -0.01 -0.19 -0.04 0.88 0.55 3hpnA1 GLU 70 H 0.26 0.91 0.41 -0.55 8.60 9.62 3hpnA1 GLU 70 HA 0.21 0.22 1.00 -0.75 4.29 4.97 3hpnA1 GLU 70 HB2 0.31 -0.01 -0.02 -0.04 2.09 2.33 3hpnA1 GLU 70 HB3 0.25 -0.06 0.16 -0.04 1.99 2.29 3hpnA1 GLU 70 HG2 0.17 0.03 -0.27 -0.04 2.34 2.24 3hpnA1 GLU 70 HG3 0.16 0.00 -0.10 -0.04 2.34 2.37 3hpnA1 LEU 71 H 0.24 0.80 0.41 -0.55 8.37 9.27 3hpnA1 LEU 71 HA 0.26 0.29 1.12 -0.75 4.35 5.27 3hpnA1 LEU 71 HB2 0.38 -0.03 0.09 -0.04 1.64 2.04 3hpnA1 LEU 71 HB3 0.38 -0.00 -0.04 -0.04 1.64 1.93 3hpnA1 LEU 71 HG 0.26 0.05 -0.20 -0.04 1.64 1.70 3hpnA1 LEU 71 HD13 0.36 -0.01 -0.13 -0.04 0.93 1.10 3hpnA1 LEU 71 HD23 0.37 0.03 -0.15 -0.04 0.89 1.10 3hpnA1 LYS 72 H 0.24 0.56 0.35 -0.55 8.42 9.01 3hpnA1 LYS 72 HA 0.16 0.56 1.14 -0.75 4.32 5.43 3hpnA1 LYS 72 HB2 0.13 -0.11 0.07 -0.04 1.87 1.93 3hpnA1 LYS 72 HB3 0.07 0.03 0.02 -0.04 1.79 1.87 3hpnA1 LYS 72 HG2 0.10 0.09 -0.09 -0.04 1.46 1.52 3hpnA1 LYS 72 HG3 0.14 -0.08 -0.27 -0.04 1.46 1.20 3hpnA1 LYS 72 HD2 0.08 -0.02 -0.10 -0.04 1.69 1.61 3hpnA1 LYS 72 HD3 0.04 0.04 -0.10 -0.04 1.68 1.62 3hpnA1 LYS 72 HE2 0.06 0.01 -0.11 -0.04 2.99 2.91 3hpnA1 LYS 72 HE3 0.08 -0.04 -0.14 -0.04 2.99 2.85 3hpnA1 PHE 73 H -0.15 0.53 0.37 -0.55 8.34 8.55 3hpnA1 PHE 73 HA 0.06 0.22 1.02 -0.75 4.62 5.16 3hpnA1 PHE 73 HB2 0.09 0.06 -0.08 -0.04 3.15 3.18 3hpnA1 PHE 73 HB3 0.11 -0.02 -0.30 -0.04 3.06 2.81 3hpnA1 PHE 73 HD2 0.25 -0.00 -0.50 -0.04 7.28 6.99 3hpnA1 PHE 73 HE2 0.18 0.02 -0.29 -0.04 7.38 7.26 3hpnA1 PHE 73 HZ 0.09 0.07 -0.47 -0.04 7.32 6.96 3hpnA1 THR 74 H 0.20 0.46 0.38 -0.55 8.28 8.77 3hpnA1 THR 74 HA -0.00 0.32 1.06 -0.75 4.39 5.01 3hpnA1 THR 74 HB 0.04 -0.00 0.06 -0.04 4.32 4.38 3hpnA1 THR 74 HG23 0.01 0.06 -0.20 -0.04 1.22 1.05 3hpnA1 VAL 75 H 0.10 0.31 0.21 -0.55 8.24 8.32 3hpnA1 VAL 75 HA 0.20 0.31 0.96 -0.75 4.13 4.84 3hpnA1 VAL 75 HB 0.20 -0.03 0.11 -0.04 2.12 2.36 3hpnA1 VAL 75 HG13 0.17 0.03 -0.09 -0.04 0.97 1.04 3hpnA1 VAL 75 HG23 0.49 -0.00 -0.28 -0.04 0.95 1.12 3hpnA1 ARG 76 H 0.17 0.72 0.28 -0.55 8.46 9.08 3hpnA1 ARG 76 HA 0.17 0.08 0.88 -0.75 4.34 4.72 3hpnA1 ARG 76 HB2 0.25 -0.02 0.08 -0.04 1.90 2.18 3hpnA1 ARG 76 HB3 0.26 -0.02 0.16 -0.04 1.80 2.15 3hpnA1 ARG 76 HG2 -0.06 0.12 -0.16 -0.04 1.67 1.54 3hpnA1 ARG 76 HG3 0.22 0.00 0.08 -0.04 1.67 1.93 3hpnA1 ARG 76 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.02 3hpnA1 ARG 76 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.15 3hpnA1 ASP 77 H 0.09 0.58 0.26 -0.55 8.40 8.79 3hpnA1 ASP 77 HA 0.09 0.03 0.44 -0.75 4.63 4.43 3hpnA1 ASP 77 HB2 0.04 0.07 -0.07 -0.04 2.71 2.71 3hpnA1 ASP 77 HB3 0.03 -0.06 0.15 -0.04 2.70 2.78 3hpnA1 CYS 78 H 0.12 0.15 0.16 -0.55 8.50 8.38 3hpnA1 CYS 78 HA 0.38 0.13 0.47 -0.75 4.58 4.81 3hpnA1 CYS 78 HB2 0.09 -0.07 0.06 -0.04 2.97 3.02 3hpnA1 CYS 78 HB3 0.11 0.17 0.04 -0.04 2.97 3.24 3hpnA1 ASN 79 H 0.08 0.01 -0.23 -0.55 8.53 7.84 3hpnA1 ASN 79 HA 0.08 0.24 0.47 -0.75 4.76 4.79 3hpnA1 ASN 79 HB2 0.03 -0.07 0.00 -0.04 2.88 2.80 3hpnA1 ASN 79 HB3 0.03 0.02 0.10 -0.04 2.79 2.89 3hpnA1 ASN 79 HD21 0.03 0.04 -0.01 -0.04 7.03 7.06 3hpnA1 ASN 79 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 3hpnA1 SER 80 H -0.02 0.45 -0.64 -0.55 8.46 7.71 3hpnA1 SER 80 HA -0.08 0.12 0.73 -0.75 4.49 4.51 3hpnA1 SER 80 HB2 -0.16 -0.04 0.18 -0.04 3.95 3.89 3hpnA1 SER 80 HB3 -0.06 -0.23 0.07 -0.04 3.93 3.66 3hpnA1 PHE 81 H 0.12 0.35 -0.41 -0.55 8.34 7.84 3hpnA1 PHE 81 HA -0.01 0.16 0.86 -0.75 4.62 4.87 3hpnA1 PHE 81 HB2 -0.00 0.14 0.12 -0.04 3.15 3.37 3hpnA1 PHE 81 HB3 -0.01 -0.03 0.01 -0.04 3.06 2.98 3hpnA1 PHE 81 HD2 -0.01 0.11 0.03 -0.04 7.28 7.37 3hpnA1 PHE 81 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.23 3hpnA1 PHE 81 HZ -0.01 -0.06 -0.05 -0.04 7.32 7.16 3hpnA1 PRO 82 HA 0.03 0.02 0.14 -0.51 4.44 4.12 3hpnA1 PRO 82 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 3hpnA1 PRO 82 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 3hpnA1 PRO 82 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 3hpnA1 PRO 82 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 3hpnA1 PRO 82 HD2 0.07 0.07 0.09 -0.04 3.68 3.87 3hpnA1 PRO 82 HD3 -0.04 0.37 0.18 -0.04 3.65 4.13 3hpnA1 GLY 83 H 0.02 0.10 0.10 -0.55 8.43 8.10 3hpnA1 GLY 83 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 3hpnA1 GLY 83 HA3 0.02 0.06 0.35 -0.51 4.01 3.94 3hpnA1 GLY 84 H 0.06 0.46 -0.38 -0.55 8.43 8.02 3hpnA1 GLY 84 HA2 0.03 -0.01 0.29 -0.51 4.01 3.80 3hpnA1 GLY 84 HA3 0.02 0.05 0.61 -0.51 4.01 4.18 3hpnA1 ALA 85 H 0.01 0.11 0.06 -0.55 8.40 8.03 3hpnA1 ALA 85 HA -0.04 -0.04 0.40 -0.75 4.34 3.91 3hpnA1 ALA 85 HB3 -0.05 0.07 0.07 -0.04 1.41 1.46 3hpnA1 SER 86 H -0.01 0.07 0.02 -0.55 8.46 7.99 3hpnA1 SER 86 HA 0.00 0.18 0.33 -0.75 4.49 4.26 3hpnA1 SER 86 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 3hpnA1 SER 86 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 3hpnA1 SER 87 H -0.04 0.04 -0.24 -0.55 8.46 7.68 3hpnA1 SER 87 HA -0.02 0.15 0.66 -0.75 4.49 4.53 3hpnA1 SER 87 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.92 3hpnA1 SER 87 HB3 -0.03 -0.11 -0.05 -0.04 3.93 3.70 3hpnA1 CYS 88 H -0.04 0.23 -0.34 -0.55 8.50 7.80 3hpnA1 CYS 88 HA -0.09 0.25 0.60 -0.75 4.58 4.58 3hpnA1 CYS 88 HB2 -0.15 -0.02 0.18 -0.04 2.97 2.94 3hpnA1 CYS 88 HB3 -0.01 0.13 0.19 -0.04 2.97 3.24 3hpnA1 LYS 89 H -0.03 0.47 0.27 -0.55 8.42 8.58 3hpnA1 LYS 89 HA 0.02 0.20 0.90 -0.75 4.32 4.69 3hpnA1 LYS 89 HB2 0.00 -0.14 -0.35 -0.04 1.87 1.35 3hpnA1 LYS 89 HB3 0.03 -0.15 0.00 -0.04 1.79 1.63 3hpnA1 LYS 89 HG2 -0.01 0.28 -0.35 -0.04 1.46 1.34 3hpnA1 LYS 89 HG3 -0.00 -0.02 -0.24 -0.04 1.46 1.15 3hpnA1 LYS 89 HD2 0.01 -0.09 -0.04 -0.04 1.69 1.53 3hpnA1 LYS 89 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 3hpnA1 LYS 89 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 3hpnA1 LYS 89 HE3 0.00 0.14 -0.15 -0.04 2.99 2.94 3hpnA1 GLU 90 H 0.05 0.17 0.10 -0.55 8.60 8.37 3hpnA1 GLU 90 HA 0.11 0.20 0.92 -0.75 4.29 4.76 3hpnA1 GLU 90 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 3hpnA1 GLU 90 HB3 0.10 0.00 0.18 -0.04 1.99 2.24 3hpnA1 GLU 90 HG2 0.10 0.14 -0.07 -0.04 2.34 2.47 3hpnA1 GLU 90 HG3 0.07 0.02 -0.30 -0.04 2.34 2.09 3hpnA1 THR 91 H 0.08 0.15 -0.03 -0.55 8.28 7.93 3hpnA1 THR 91 HA 0.07 0.28 0.85 -0.75 4.39 4.84 3hpnA1 THR 91 HB -0.05 0.11 0.06 -0.04 4.32 4.40 3hpnA1 THR 91 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.96 3hpnA1 PHE 92 H -0.31 0.61 0.32 -0.55 8.34 8.41 3hpnA1 PHE 92 HA 0.01 0.07 0.56 -0.75 4.62 4.50 3hpnA1 PHE 92 HB2 0.15 0.17 0.14 -0.04 3.15 3.57 3hpnA1 PHE 92 HB3 0.05 -0.06 0.01 -0.04 3.06 3.02 3hpnA1 PHE 92 HD2 0.07 0.04 -0.27 -0.04 7.28 7.08 3hpnA1 PHE 92 HE2 -0.56 0.01 -0.23 -0.04 7.38 6.56 3hpnA1 PHE 92 HZ -0.78 -0.00 -0.21 -0.04 7.32 6.29 3hpnA1 ASN 93 H 0.22 0.62 0.34 -0.55 8.53 9.16 3hpnA1 ASN 93 HA -0.05 0.17 1.09 -0.75 4.76 5.22 3hpnA1 ASN 93 HB2 0.15 -0.04 0.13 -0.04 2.88 3.08 3hpnA1 ASN 93 HB3 0.22 0.05 -0.04 -0.04 2.79 2.98 3hpnA1 ASN 93 HD21 0.08 0.02 -0.09 -0.04 7.03 7.00 3hpnA1 ASN 93 HD22 0.10 0.01 -0.07 -0.04 7.74 7.74 3hpnA1 LEU 94 H -0.06 0.60 0.38 -0.55 8.37 8.75 3hpnA1 LEU 94 HA -0.01 0.26 1.10 -0.75 4.35 4.94 3hpnA1 LEU 94 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 3hpnA1 LEU 94 HB3 -0.06 0.00 0.19 -0.04 1.64 1.73 3hpnA1 LEU 94 HG -0.03 -0.01 -0.24 -0.04 1.64 1.32 3hpnA1 LEU 94 HD13 -0.19 0.02 0.01 -0.04 0.93 0.73 3hpnA1 LEU 94 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 3hpnA1 TYR 95 H 0.12 0.73 0.43 -0.55 8.29 9.02 3hpnA1 TYR 95 HA 0.23 0.22 1.08 -0.75 4.56 5.34 3hpnA1 TYR 95 HB2 0.36 -0.02 -0.10 -0.04 3.06 3.25 3hpnA1 TYR 95 HB3 0.54 0.02 -0.13 -0.04 2.98 3.37 3hpnA1 TYR 95 HD2 0.18 -0.02 -0.63 -0.04 7.15 6.64 3hpnA1 TYR 95 HE2 0.12 0.02 -0.18 -0.04 6.85 6.77 3hpnA1 TYR 96 H 0.45 0.63 0.37 -0.55 8.29 9.19 3hpnA1 TYR 96 HA 0.37 0.13 0.63 -0.75 4.56 4.94 3hpnA1 TYR 96 HB2 0.11 0.18 0.21 -0.04 3.06 3.52 3hpnA1 TYR 96 HB3 0.07 -0.04 -0.14 -0.04 2.98 2.82 3hpnA1 TYR 96 HD2 -0.01 0.04 -0.13 -0.04 7.15 7.01 3hpnA1 TYR 96 HE2 -0.06 0.02 -0.12 -0.04 6.85 6.65 3hpnA1 ALA 97 H 0.07 0.52 0.28 -0.55 8.40 8.73 3hpnA1 ALA 97 HA -0.56 0.11 0.61 -0.75 4.34 3.74 3hpnA1 ALA 97 HB3 -1.02 0.02 -0.05 -0.04 1.41 0.33 3hpnA1 GLU 98 H -0.14 0.17 0.19 -0.55 8.60 8.27 3hpnA1 GLU 98 HA 0.23 0.22 1.07 -0.75 4.29 5.05 3hpnA1 GLU 98 HB2 0.02 0.00 0.16 -0.04 2.09 2.23 3hpnA1 GLU 98 HB3 0.10 -0.05 0.13 -0.04 1.99 2.13 3hpnA1 GLU 98 HG2 0.17 0.10 0.05 -0.04 2.34 2.62 3hpnA1 GLU 98 HG3 0.20 -0.02 -0.02 -0.04 2.34 2.47 3hpnA1 SER 99 H 0.26 0.67 0.17 -0.55 8.46 9.01 3hpnA1 SER 99 HA 0.06 0.05 0.16 -0.75 4.49 4.01 3hpnA1 SER 99 HB2 -0.11 -0.07 0.22 -0.04 3.95 3.95 3hpnA1 SER 99 HB3 0.16 0.22 0.03 -0.04 3.93 4.31 3hpnA1 ASP 100 H -0.01 0.23 0.16 -0.55 8.40 8.24 3hpnA1 ASP 100 HA 0.18 -0.07 0.75 -0.75 4.63 4.73 3hpnA1 ASP 100 HB2 -0.00 0.05 0.13 -0.04 2.71 2.85 3hpnA1 ASP 100 HB3 0.05 0.06 0.17 -0.04 2.70 2.94 3hpnA1 LEU 101 H -0.22 0.12 -0.22 -0.55 8.37 7.50 3hpnA1 LEU 101 HA -0.40 0.19 0.82 -0.75 4.35 4.20 3hpnA1 LEU 101 HB2 -0.33 0.05 -0.01 -0.04 1.64 1.31 3hpnA1 LEU 101 HB3 -0.19 0.04 -0.23 -0.04 1.64 1.22 3hpnA1 LEU 101 HG -0.61 0.00 -0.28 -0.04 1.64 0.71 3hpnA1 LEU 101 HD13 -0.25 0.03 -0.11 -0.04 0.93 0.56 3hpnA1 LEU 101 HD23 -0.22 -0.05 -0.04 -0.04 0.89 0.55 3hpnA1 ASP 102 H -0.89 0.17 0.08 -0.55 8.40 7.21 3hpnA1 ASP 102 HA -1.49 0.06 0.49 -0.75 4.63 2.94 3hpnA1 ASP 102 HB2 -0.80 0.05 0.08 -0.04 2.71 2.00 3hpnA1 ASP 102 HB3 -0.37 0.03 0.14 -0.04 2.70 2.46 3hpnA1 TYR 103 H -0.10 0.19 0.13 -0.55 8.29 7.96 3hpnA1 TYR 103 HA -0.17 0.11 0.37 -0.75 4.56 4.11 3hpnA1 TYR 103 HB2 -0.25 0.00 -0.02 -0.04 3.06 2.75 3hpnA1 TYR 103 HB3 -0.16 0.11 -0.05 -0.04 2.98 2.84 3hpnA1 TYR 103 HD2 -0.14 -0.02 -0.01 -0.04 7.15 6.94 3hpnA1 TYR 103 HE2 -0.10 0.01 -0.06 -0.04 6.85 6.66 3hpnA1 GLY 104 H -0.04 -0.02 -0.40 -0.55 8.43 7.42 3hpnA1 GLY 104 HA2 0.02 0.04 0.23 -0.51 4.01 3.80 3hpnA1 GLY 104 HA3 -0.00 0.05 0.50 -0.51 4.01 4.04 3hpnA1 THR 105 H 0.01 0.16 0.16 -0.55 8.28 8.06 3hpnA1 THR 105 HA 0.01 0.18 0.54 -0.75 4.39 4.37 3hpnA1 THR 105 HB 0.00 0.01 0.13 -0.04 4.32 4.42 3hpnA1 THR 105 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.15 3hpnA1 ASN 106 H 0.01 0.40 -0.38 -0.55 8.53 8.01 3hpnA1 ASN 106 HA -0.07 0.10 0.57 -0.75 4.76 4.61 3hpnA1 ASN 106 HB2 -0.02 -0.05 0.07 -0.04 2.88 2.85 3hpnA1 ASN 106 HB3 0.03 0.12 0.19 -0.04 2.79 3.10 3hpnA1 ASN 106 HD21 -0.07 -0.02 -0.07 -0.04 7.03 6.83 3hpnA1 ASN 106 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 3hpnA1 PHE 107 H -0.04 0.36 0.12 -0.55 8.34 8.23 3hpnA1 PHE 107 HA -0.36 0.15 0.75 -0.75 4.62 4.40 3hpnA1 PHE 107 HB2 -0.25 0.05 -0.16 -0.04 3.15 2.75 3hpnA1 PHE 107 HB3 -0.30 0.03 0.01 -0.04 3.06 2.76 3hpnA1 PHE 107 HD2 -0.48 0.03 -0.19 -0.04 7.28 6.59 3hpnA1 PHE 107 HE2 -1.36 0.02 -0.22 -0.04 7.38 5.78 3hpnA1 PHE 107 HZ -1.78 0.01 -0.23 -0.04 7.32 5.28 3hpnA1 GLN 108 H -0.83 0.24 0.01 -0.55 8.47 7.34 3hpnA1 GLN 108 HA -0.86 0.19 0.85 -0.75 4.36 3.79 3hpnA1 GLN 108 HB2 -0.44 -0.06 0.06 -0.04 2.15 1.67 3hpnA1 GLN 108 HB3 -0.40 -0.01 0.02 -0.04 2.02 1.60 3hpnA1 GLN 108 HG2 -0.41 0.04 -1.02 -0.04 2.40 0.97 3hpnA1 GLN 108 HG3 -0.42 0.06 -0.19 -0.04 2.39 1.79 3hpnA1 GLN 108 HE21 -0.14 -0.00 -0.08 -0.04 6.97 6.71 3hpnA1 GLN 108 HE22 -0.19 0.02 -0.17 -0.04 7.69 7.31 3hpnA1 LYS 109 H -1.03 0.24 0.02 -0.55 8.42 7.10 3hpnA1 LYS 109 HA -1.39 0.06 0.26 -0.75 4.32 2.50 3hpnA1 LYS 109 HB2 -0.46 -0.05 0.04 -0.04 1.87 1.36 3hpnA1 LYS 109 HB3 -0.52 0.07 -0.13 -0.04 1.79 1.17 3hpnA1 LYS 109 HG2 -1.85 0.03 -0.05 -0.04 1.46 -0.45 3hpnA1 LYS 109 HG3 -0.88 -0.03 0.02 -0.04 1.46 0.53 3hpnA1 LYS 109 HD2 -0.20 -0.02 -0.01 -0.04 1.69 1.42 3hpnA1 LYS 109 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 3hpnA1 LYS 109 HE2 0.08 0.06 -0.05 -0.04 2.99 3.03 3hpnA1 LYS 109 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3hpnA1 ARG 110 H -0.36 0.03 -0.35 -0.55 8.46 7.23 3hpnA1 ARG 110 HA -0.11 0.15 0.34 -0.75 4.34 3.97 3hpnA1 ARG 110 HB2 -0.18 -0.07 0.02 -0.04 1.90 1.63 3hpnA1 ARG 110 HB3 -0.11 0.05 -0.06 -0.04 1.80 1.64 3hpnA1 ARG 110 HG2 -0.06 0.06 0.02 -0.04 1.67 1.65 3hpnA1 ARG 110 HG3 -0.11 -0.05 -0.02 -0.04 1.67 1.45 3hpnA1 ARG 110 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 3hpnA1 ARG 110 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.14 3hpnA1 LEU 111 H -0.23 0.32 -0.31 -0.55 8.37 7.61 3hpnA1 LEU 111 HA -0.13 0.09 0.57 -0.75 4.35 4.13 3hpnA1 LEU 111 HB2 -0.29 0.06 0.01 -0.04 1.64 1.38 3hpnA1 LEU 111 HB3 -0.24 -0.02 0.11 -0.04 1.64 1.45 3hpnA1 LEU 111 HG -0.28 -0.10 -0.02 -0.04 1.64 1.21 3hpnA1 LEU 111 HD13 -0.35 -0.01 -0.01 -0.04 0.93 0.52 3hpnA1 LEU 111 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.65 3hpnA1 PHE 112 H 0.09 0.32 -0.41 -0.55 8.34 7.78 3hpnA1 PHE 112 HA -0.07 0.18 0.72 -0.75 4.62 4.70 3hpnA1 PHE 112 HB2 -0.15 0.15 0.01 -0.04 3.15 3.12 3hpnA1 PHE 112 HB3 0.31 -0.06 -0.15 -0.04 3.06 3.12 3hpnA1 PHE 112 HD2 -0.10 0.05 -0.34 -0.04 7.28 6.86 3hpnA1 PHE 112 HE2 -0.12 -0.06 -0.35 -0.04 7.38 6.81 3hpnA1 PHE 112 HZ -0.07 0.02 -0.22 -0.04 7.32 7.01 3hpnA1 THR 113 H -0.04 0.74 0.41 -0.55 8.28 8.84 3hpnA1 THR 113 HA 0.11 0.12 0.86 -0.75 4.39 4.73 3hpnA1 THR 113 HB -0.35 -0.03 0.14 -0.04 4.32 4.05 3hpnA1 THR 113 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 3hpnA1 LYS 114 H -0.03 0.15 0.14 -0.55 8.42 8.12 3hpnA1 LYS 114 HA -1.04 0.09 0.69 -0.75 4.32 3.31 3hpnA1 LYS 114 HB2 -0.48 0.00 0.04 -0.04 1.87 1.40 3hpnA1 LYS 114 HB3 -0.17 0.01 0.04 -0.04 1.79 1.63 3hpnA1 LYS 114 HG2 -0.26 -0.01 -0.29 -0.04 1.46 0.86 3hpnA1 LYS 114 HG3 -0.67 0.01 -0.04 -0.04 1.46 0.71 3hpnA1 LYS 114 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 3hpnA1 LYS 114 HD3 -0.07 0.02 -0.13 -0.04 1.68 1.46 3hpnA1 LYS 114 HE2 -0.10 -0.11 -0.48 -0.04 2.99 2.27 3hpnA1 LYS 114 HE3 -0.03 -0.02 -0.15 -0.04 2.99 2.75 3hpnA1 ILE 115 H -0.21 0.80 0.47 -0.55 8.25 8.76 3hpnA1 ILE 115 HA -0.04 0.15 0.83 -0.75 4.18 4.37 3hpnA1 ILE 115 HB -0.06 0.01 0.05 -0.04 1.89 1.84 3hpnA1 ILE 115 HG12 -0.14 0.02 -0.08 -0.04 1.49 1.24 3hpnA1 ILE 115 HG13 0.16 0.02 -0.20 -0.04 1.21 1.14 3hpnA1 ILE 115 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.65 3hpnA1 ILE 115 HD13 -0.15 -0.02 -0.25 -0.04 0.88 0.43 3hpnA1 ASP 116 H -0.13 0.30 0.30 -0.55 8.40 8.32 3hpnA1 ASP 116 HA -0.07 0.07 0.53 -0.75 4.63 4.40 3hpnA1 ASP 116 HB2 -0.06 0.06 -0.36 -0.04 2.71 2.31 3hpnA1 ASP 116 HB3 -0.07 -0.03 -0.17 -0.04 2.70 2.38 3hpnA1 THR 117 H -0.06 0.14 0.14 -0.55 8.28 7.96 3hpnA1 THR 117 HA -0.10 0.08 0.77 -0.75 4.39 4.38 3hpnA1 THR 117 HB -0.05 0.00 0.08 -0.04 4.32 4.32 3hpnA1 THR 117 HG23 -0.05 0.00 -0.17 -0.04 1.22 0.96 3hpnA1 ILE 118 H -0.35 0.87 0.39 -0.55 8.25 8.60 3hpnA1 ILE 118 HA -0.20 0.15 0.87 -0.75 4.18 4.24 3hpnA1 ILE 118 HB -1.75 -0.04 0.03 -0.04 1.89 0.08 3hpnA1 ILE 118 HG12 -0.33 0.00 -0.16 -0.04 1.49 0.96 3hpnA1 ILE 118 HG13 -0.30 -0.03 -0.17 -0.04 1.21 0.68 3hpnA1 ILE 118 HG23 -0.55 -0.01 -0.22 -0.04 0.93 0.11 3hpnA1 ILE 118 HD13 -0.09 0.03 -0.23 -0.04 0.88 0.56 3hpnA1 ALA 119 H -0.00 0.26 0.10 -0.55 8.40 8.21 3hpnA1 ALA 119 HA 0.06 0.23 0.88 -0.75 4.34 4.75 3hpnA1 ALA 119 HB3 0.03 0.01 -0.12 -0.04 1.41 1.30 3hpnA1 PRO 120 HA 0.15 0.02 0.49 -0.51 4.44 4.59 3hpnA1 PRO 120 HB2 0.08 0.02 -0.31 -0.04 2.28 2.03 3hpnA1 PRO 120 HB3 0.24 0.02 -0.03 -0.04 2.02 2.21 3hpnA1 PRO 120 HG2 0.13 -0.02 0.00 -0.04 2.03 2.10 3hpnA1 PRO 120 HG3 0.22 0.01 0.02 -0.04 2.03 2.24 3hpnA1 PRO 120 HD2 0.14 0.13 0.25 -0.04 3.68 4.15 3hpnA1 PRO 120 HD3 0.27 0.15 0.23 -0.04 3.65 4.26 3hpnA1 ASP 121 H 0.03 0.15 0.19 -0.55 8.40 8.22 3hpnA1 ASP 121 HA 0.03 0.11 0.63 -0.75 4.63 4.64 3hpnA1 ASP 121 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.78 3hpnA1 ASP 121 HB3 0.00 0.02 0.00 -0.04 2.70 2.68 3hpnA1 GLU 122 H -0.02 0.07 -0.17 -0.55 8.60 7.94 3hpnA1 GLU 122 HA 0.01 0.16 0.88 -0.75 4.29 4.58 3hpnA1 GLU 122 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.96 3hpnA1 GLU 122 HB3 -0.02 0.08 -0.05 -0.04 1.99 1.97 3hpnA1 GLU 122 HG2 -0.01 -0.03 -0.52 -0.04 2.34 1.74 3hpnA1 GLU 122 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.19 3hpnA1 ILE 123 H 0.02 0.15 0.08 -0.55 8.25 7.95 3hpnA1 ILE 123 HA 0.05 0.17 0.71 -0.75 4.18 4.36 3hpnA1 ILE 123 HB 0.04 0.03 0.09 -0.04 1.89 2.00 3hpnA1 ILE 123 HG12 0.08 -0.12 -0.08 -0.04 1.49 1.32 3hpnA1 ILE 123 HG13 0.09 0.11 -0.05 -0.04 1.21 1.32 3hpnA1 ILE 123 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.66 3hpnA1 ILE 123 HD13 0.08 0.02 -0.04 -0.04 0.88 0.90 3hpnA1 THR 124 H 0.02 0.69 0.38 -0.55 8.28 8.82 3hpnA1 THR 124 HA -0.10 0.16 0.95 -0.75 4.39 4.65 3hpnA1 THR 124 HB -0.07 0.02 0.19 -0.04 4.32 4.42 3hpnA1 THR 124 HG23 -0.74 0.03 -0.11 -0.04 1.22 0.36 3hpnA1 VAL 125 H -0.07 0.21 0.13 -0.55 8.24 7.95 3hpnA1 VAL 125 HA 0.01 0.13 0.66 -0.75 4.13 4.17 3hpnA1 VAL 125 HB -0.00 -0.05 0.13 -0.04 2.12 2.16 3hpnA1 VAL 125 HG13 -0.00 0.05 -0.03 -0.04 0.97 0.94 3hpnA1 VAL 125 HG23 -0.04 -0.03 -0.00 -0.04 0.95 0.84 3hpnA1 SER 126 H 0.03 0.17 0.14 -0.55 8.46 8.25 3hpnA1 SER 126 HA 0.18 0.13 0.42 -0.75 4.49 4.47 3hpnA1 SER 126 HB2 0.00 0.03 0.15 -0.04 3.95 4.10 3hpnA1 SER 126 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 3hpnA1 SER 127 H 0.01 0.08 -0.17 -0.55 8.46 7.84 3hpnA1 SER 127 HA 0.04 0.12 0.45 -0.75 4.49 4.34 3hpnA1 SER 127 HB2 -0.02 0.06 0.05 -0.04 3.95 4.00 3hpnA1 SER 127 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 3hpnA1 ASP 128 H -0.06 0.20 -0.35 -0.55 8.40 7.64 3hpnA1 ASP 128 HA -0.06 0.07 0.33 -0.75 4.63 4.21 3hpnA1 ASP 128 HB2 -0.34 0.21 0.02 -0.04 2.71 2.56 3hpnA1 ASP 128 HB3 -0.22 0.07 -0.27 -0.04 2.70 2.24 3hpnA1 PHE 129 H 0.01 0.35 -0.33 -0.55 8.34 7.82 3hpnA1 PHE 129 HA 0.00 0.02 0.37 -0.75 4.62 4.27 3hpnA1 PHE 129 HB2 -0.03 0.09 0.12 -0.04 3.15 3.30 3hpnA1 PHE 129 HB3 -0.02 0.02 -0.00 -0.04 3.06 3.02 3hpnA1 PHE 129 HD2 -0.03 0.10 0.01 -0.04 7.28 7.33 3hpnA1 PHE 129 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 3hpnA1 PHE 129 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.18 3hpnA1 GLU 130 H 0.13 0.20 -0.07 -0.55 8.60 8.31 3hpnA1 GLU 130 HA 0.06 0.10 0.46 -0.75 4.29 4.16 3hpnA1 GLU 130 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 3hpnA1 GLU 130 HB3 0.03 0.02 0.01 -0.04 1.99 2.00 3hpnA1 GLU 130 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 3hpnA1 GLU 130 HG3 0.05 -0.03 -0.00 -0.04 2.34 2.32 3hpnA1 ALA 131 H 0.02 0.36 -0.30 -0.55 8.40 7.94 3hpnA1 ALA 131 HA 0.01 0.09 0.56 -0.75 4.34 4.25 3hpnA1 ALA 131 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.35 3hpnA1 ARG 132 H 0.04 0.31 -0.70 -0.55 8.46 7.56 3hpnA1 ARG 132 HA 0.02 0.02 0.32 -0.75 4.34 3.95 3hpnA1 ARG 132 HB2 0.03 0.18 -0.07 -0.04 1.90 1.99 3hpnA1 ARG 132 HB3 0.01 -0.07 0.27 -0.04 1.80 1.97 3hpnA1 ARG 132 HG2 0.02 0.01 -0.08 -0.04 1.67 1.59 3hpnA1 ARG 132 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 3hpnA1 ARG 132 HD2 0.03 -0.07 0.06 -0.04 3.22 3.21 3hpnA1 ARG 132 HD3 0.04 0.22 0.08 -0.04 3.22 3.52 3hpnA1 HIS 133 H 0.02 0.70 -0.14 -0.55 8.41 8.45 3hpnA1 HIS 133 HA -0.06 0.19 0.67 -0.75 4.63 4.68 3hpnA1 HIS 133 HB2 -0.05 0.06 -0.21 -0.04 3.26 3.02 3hpnA1 HIS 133 HB3 -0.09 -0.15 0.11 -0.04 3.20 3.03 3hpnA1 HIS 133 HD2 -0.03 0.09 -0.05 -0.04 6.97 6.94 3hpnA1 HIS 133 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 3hpnA1 VAL 134 H -0.08 0.15 -0.31 -0.55 8.24 7.44 3hpnA1 VAL 134 HA -0.25 -0.03 0.36 -0.75 4.13 3.45 3hpnA1 VAL 134 HB -0.07 0.04 -0.04 -0.04 2.12 2.01 3hpnA1 VAL 134 HG13 -0.08 -0.00 -0.21 -0.04 0.97 0.63 3hpnA1 VAL 134 HG23 -0.18 -0.00 -0.09 -0.04 0.95 0.63 3hpnA1 LYS 135 H -0.13 0.06 0.10 -0.55 8.42 7.90 3hpnA1 LYS 135 HA -0.09 0.16 0.64 -0.75 4.32 4.27 3hpnA1 LYS 135 HB2 -0.06 -0.03 -0.08 -0.04 1.87 1.66 3hpnA1 LYS 135 HB3 -0.06 0.01 -0.12 -0.04 1.79 1.58 3hpnA1 LYS 135 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.32 3hpnA1 LYS 135 HG3 -0.04 0.13 -0.27 -0.04 1.46 1.25 3hpnA1 LYS 135 HD2 -0.04 -0.13 0.08 -0.04 1.69 1.56 3hpnA1 LYS 135 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.62 3hpnA1 LYS 135 HE2 0.11 -0.00 -0.00 -0.04 2.99 3.05 3hpnA1 LYS 135 HE3 0.17 0.09 0.05 -0.04 2.99 3.26 3hpnA1 LEU 136 H -0.08 0.22 0.17 -0.55 8.37 8.12 3hpnA1 LEU 136 HA -0.10 0.14 0.72 -0.75 4.35 4.36 3hpnA1 LEU 136 HB2 -0.05 0.02 -0.03 -0.04 1.64 1.54 3hpnA1 LEU 136 HB3 -0.06 -0.00 0.11 -0.04 1.64 1.65 3hpnA1 LEU 136 HG -0.05 0.06 -0.24 -0.04 1.64 1.36 3hpnA1 LEU 136 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 3hpnA1 LEU 136 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 3hpnA1 ASN 137 H -0.34 0.76 0.42 -0.55 8.53 8.83 3hpnA1 ASN 137 HA -0.19 0.12 0.95 -0.75 4.76 4.89 3hpnA1 ASN 137 HB2 -1.53 0.09 0.14 -0.04 2.88 1.54 3hpnA1 ASN 137 HB3 -0.54 -0.01 0.02 -0.04 2.79 2.22 3hpnA1 ASN 137 HD21 -0.09 0.49 0.12 -0.04 7.03 7.50 3hpnA1 ASN 137 HD22 -0.35 0.11 0.12 -0.04 7.74 7.58 3hpnA1 VAL 138 H -0.06 0.21 0.22 -0.55 8.24 8.05 3hpnA1 VAL 138 HA 0.08 0.37 1.08 -0.75 4.13 4.90 3hpnA1 VAL 138 HB 0.03 -0.03 0.13 -0.04 2.12 2.21 3hpnA1 VAL 138 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.87 3hpnA1 VAL 138 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 3hpnA1 GLU 139 H 0.25 0.70 0.33 -0.55 8.60 9.33 3hpnA1 GLU 139 HA 0.14 0.14 0.92 -0.75 4.29 4.74 3hpnA1 GLU 139 HB2 0.41 -0.03 0.04 -0.04 2.09 2.48 3hpnA1 GLU 139 HB3 0.17 0.04 -0.03 -0.04 1.99 2.12 3hpnA1 GLU 139 HG2 0.33 -0.08 -0.34 -0.04 2.34 2.21 3hpnA1 GLU 139 HG3 0.34 -0.06 -0.09 -0.04 2.34 2.49 3hpnA1 GLU 140 H 0.11 0.21 0.20 -0.55 8.60 8.57 3hpnA1 GLU 140 HA 0.15 0.40 1.26 -0.75 4.29 5.35 3hpnA1 GLU 140 HB2 0.14 -0.06 -0.03 -0.04 2.09 2.11 3hpnA1 GLU 140 HB3 0.13 -0.01 0.02 -0.04 1.99 2.08 3hpnA1 GLU 140 HG2 0.20 0.04 -0.09 -0.04 2.34 2.45 3hpnA1 GLU 140 HG3 0.20 0.06 -0.21 -0.04 2.34 2.35 3hpnA1 ARG 141 H 0.09 0.64 0.40 -0.55 8.46 9.04 3hpnA1 ARG 141 HA 0.03 0.16 0.76 -0.75 4.34 4.53 3hpnA1 ARG 141 HB2 -0.01 -0.03 -0.02 -0.04 1.90 1.80 3hpnA1 ARG 141 HB3 -0.05 0.06 0.06 -0.04 1.80 1.83 3hpnA1 ARG 141 HG2 0.04 -0.08 -0.44 -0.04 1.67 1.15 3hpnA1 ARG 141 HG3 -0.02 -0.03 -0.14 -0.04 1.67 1.44 3hpnA1 ARG 141 HD2 -0.02 0.02 0.03 -0.04 3.22 3.20 3hpnA1 ARG 141 HD3 0.02 0.20 0.15 -0.04 3.22 3.55 3hpnA1 SER 142 H -0.09 0.25 0.22 -0.55 8.46 8.29 3hpnA1 SER 142 HA -0.31 0.25 1.05 -0.75 4.49 4.73 3hpnA1 SER 142 HB2 -0.77 0.09 0.06 -0.04 3.95 3.29 3hpnA1 SER 142 HB3 -0.44 -0.06 -0.07 -0.04 3.93 3.31 3hpnA1 VAL 143 H -0.42 0.52 0.33 -0.55 8.24 8.13 3hpnA1 VAL 143 HA -0.29 0.21 0.91 -0.75 4.13 4.21 3hpnA1 VAL 143 HB -0.59 -0.05 -0.07 -0.04 2.12 1.37 3hpnA1 VAL 143 HG13 -0.88 0.01 -0.00 -0.04 0.97 0.05 3hpnA1 VAL 143 HG23 -0.43 0.02 -0.29 -0.04 0.95 0.21 3hpnA1 GLY 144 H -0.22 0.28 0.16 -0.55 8.43 8.11 3hpnA1 GLY 144 HA2 -0.18 0.00 0.29 -0.51 4.01 3.61 3hpnA1 GLY 144 HA3 -0.19 0.09 0.56 -0.51 4.01 3.96 3hpnA1 PRO 145 HA -0.12 0.32 0.48 -0.51 4.44 4.62 3hpnA1 PRO 145 HB2 -0.05 0.11 -0.03 -0.04 2.28 2.27 3hpnA1 PRO 145 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.96 3hpnA1 PRO 145 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 3hpnA1 PRO 145 HG3 -0.04 0.01 0.07 -0.04 2.03 2.04 3hpnA1 PRO 145 HD2 -0.04 0.07 0.36 -0.04 3.68 4.03 3hpnA1 PRO 145 HD3 -0.05 0.08 0.16 -0.04 3.65 3.80 3hpnA1 LEU 146 H -0.14 0.75 0.36 -0.55 8.37 8.80 3hpnA1 LEU 146 HA -0.04 0.02 0.78 -0.75 4.35 4.36 3hpnA1 LEU 146 HB2 -0.15 0.15 -0.01 -0.04 1.64 1.59 3hpnA1 LEU 146 HB3 -0.07 -0.06 -0.03 -0.04 1.64 1.44 3hpnA1 LEU 146 HG -0.28 0.08 -0.10 -0.04 1.64 1.29 3hpnA1 LEU 146 HD13 -0.61 -0.01 -0.19 -0.04 0.93 0.08 3hpnA1 LEU 146 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 3hpnA1 THR 147 H 0.01 -0.08 0.19 -0.55 8.28 7.85 3hpnA1 THR 147 HA -0.02 0.31 0.99 -0.75 4.39 4.93 3hpnA1 THR 147 HB -0.00 -0.02 0.04 -0.04 4.32 4.30 3hpnA1 THR 147 HG23 -0.02 0.02 -0.26 -0.04 1.22 0.92 3hpnA1 ARG 148 H 0.04 -0.09 0.12 -0.55 8.46 7.97 3hpnA1 ARG 148 HA 0.05 0.14 0.44 -0.75 4.34 4.21 3hpnA1 ARG 148 HB2 0.12 0.20 0.05 -0.04 1.90 2.23 3hpnA1 ARG 148 HB3 0.10 -0.15 -0.17 -0.04 1.80 1.54 3hpnA1 ARG 148 HG2 0.05 -0.08 0.05 -0.04 1.67 1.65 3hpnA1 ARG 148 HG3 0.07 -0.02 -0.13 -0.04 1.67 1.55 3hpnA1 ARG 148 HD2 0.02 0.06 -0.06 -0.04 3.22 3.20 3hpnA1 ARG 148 HD3 0.03 -0.08 -0.07 -0.04 3.22 3.06 3hpnA1 LYS 149 H 0.11 0.05 0.13 -0.55 8.42 8.16 3hpnA1 LYS 149 HA 0.05 0.10 0.44 -0.75 4.32 4.15 3hpnA1 LYS 149 HB2 0.14 -0.03 0.26 -0.04 1.87 2.20 3hpnA1 LYS 149 HB3 0.30 0.05 0.15 -0.04 1.79 2.25 3hpnA1 LYS 149 HG2 0.13 -0.06 0.03 -0.04 1.46 1.52 3hpnA1 LYS 149 HG3 0.10 0.00 0.12 -0.04 1.46 1.65 3hpnA1 LYS 149 HD2 0.14 -0.03 0.09 -0.04 1.69 1.85 3hpnA1 LYS 149 HD3 0.28 0.28 0.14 -0.04 1.68 2.34 3hpnA1 LYS 149 HE2 0.41 -0.04 -0.00 -0.04 2.99 3.31 3hpnA1 LYS 149 HE3 0.20 -0.02 0.04 -0.04 2.99 3.16 3hpnA1 GLY 150 H 0.20 0.35 0.03 -0.55 8.43 8.46 3hpnA1 GLY 150 HA2 -0.31 0.11 0.78 -0.51 4.01 4.08 3hpnA1 GLY 150 HA3 -0.84 -0.03 0.25 -0.51 4.01 2.88 3hpnA1 PHE 151 H -0.65 0.57 0.35 -0.55 8.34 8.06 3hpnA1 PHE 151 HA 0.14 0.12 0.86 -0.75 4.62 4.99 3hpnA1 PHE 151 HB2 0.13 0.04 0.04 -0.04 3.15 3.32 3hpnA1 PHE 151 HB3 0.03 0.02 -0.36 -0.04 3.06 2.70 3hpnA1 PHE 151 HD2 -0.02 0.01 -0.44 -0.04 7.28 6.79 3hpnA1 PHE 151 HE2 -0.04 0.03 -0.25 -0.04 7.38 7.07 3hpnA1 PHE 151 HZ -0.01 -0.04 -0.18 -0.04 7.32 7.04 3hpnA1 TYR 152 H 0.44 0.66 0.40 -0.55 8.29 9.24 3hpnA1 TYR 152 HA 0.10 0.23 0.87 -0.75 4.56 5.01 3hpnA1 TYR 152 HB2 0.24 -0.08 -0.01 -0.04 3.06 3.17 3hpnA1 TYR 152 HB3 0.33 0.11 -0.07 -0.04 2.98 3.31 3hpnA1 TYR 152 HD2 0.14 0.21 -0.21 -0.04 7.15 7.25 3hpnA1 TYR 152 HE2 0.08 0.01 -0.12 -0.04 6.85 6.78 3hpnA1 LEU 153 H 0.18 0.21 0.20 -0.55 8.37 8.42 3hpnA1 LEU 153 HA 0.29 0.29 1.01 -0.75 4.35 5.17 3hpnA1 LEU 153 HB2 0.10 -0.04 0.09 -0.04 1.64 1.75 3hpnA1 LEU 153 HB3 -0.08 0.00 -0.03 -0.04 1.64 1.49 3hpnA1 LEU 153 HG 0.02 0.08 0.04 -0.04 1.64 1.74 3hpnA1 LEU 153 HD13 0.26 0.03 -0.15 -0.04 0.93 1.03 3hpnA1 LEU 153 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 3hpnA1 ALA 154 H 0.05 0.77 0.31 -0.55 8.40 8.99 3hpnA1 ALA 154 HA -0.10 0.30 0.84 -0.75 4.34 4.63 3hpnA1 ALA 154 HB3 0.03 -0.02 -0.17 -0.04 1.41 1.21 3hpnA1 PHE 155 H 0.04 0.63 0.37 -0.55 8.34 8.83 3hpnA1 PHE 155 HA 0.05 0.36 1.14 -0.75 4.62 5.42 3hpnA1 PHE 155 HB2 -0.72 -0.07 0.13 -0.04 3.15 2.45 3hpnA1 PHE 155 HB3 -0.11 0.02 -0.03 -0.04 3.06 2.90 3hpnA1 PHE 155 HD2 -0.01 0.11 -0.08 -0.04 7.28 7.26 3hpnA1 PHE 155 HE2 0.08 -0.00 -0.16 -0.04 7.38 7.26 3hpnA1 PHE 155 HZ 0.14 -0.02 -0.13 -0.04 7.32 7.28 3hpnA1 GLN 156 H -0.06 0.52 0.26 -0.55 8.47 8.64 3hpnA1 GLN 156 HA -0.75 0.45 1.06 -0.75 4.36 4.37 3hpnA1 GLN 156 HB2 -2.17 -0.01 -0.06 -0.04 2.15 -0.14 3hpnA1 GLN 156 HB3 -0.39 -0.11 0.12 -0.04 2.02 1.60 3hpnA1 GLN 156 HG2 -0.42 0.07 -0.34 -0.04 2.40 1.66 3hpnA1 GLN 156 HG3 -1.39 0.02 -0.13 -0.04 2.39 0.84 3hpnA1 GLN 156 HE21 0.16 -0.01 -0.07 -0.04 6.97 7.02 3hpnA1 GLN 156 HE22 0.16 0.02 -0.07 -0.04 7.69 7.76 3hpnA1 ASP 157 H 0.14 0.73 0.32 -0.55 8.40 9.04 3hpnA1 ASP 157 HA 0.03 0.09 0.93 -0.75 4.63 4.92 3hpnA1 ASP 157 HB2 -0.76 0.06 0.05 -0.04 2.71 2.02 3hpnA1 ASP 157 HB3 -0.52 0.02 0.17 -0.04 2.70 2.33 3hpnA1 ILE 158 H -0.03 0.18 0.16 -0.55 8.25 8.01 3hpnA1 ILE 158 HA -0.05 0.43 0.78 -0.75 4.18 4.59 3hpnA1 ILE 158 HB -0.00 0.05 0.16 -0.04 1.89 2.06 3hpnA1 ILE 158 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.44 3hpnA1 ILE 158 HG13 0.01 -0.00 -0.11 -0.04 1.21 1.06 3hpnA1 ILE 158 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 3hpnA1 ILE 158 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 3hpnA1 GLY 159 H -0.12 -0.15 -0.01 -0.55 8.43 7.60 3hpnA1 GLY 159 HA2 -0.13 0.08 0.23 -0.51 4.01 3.68 3hpnA1 GLY 159 HA3 -0.08 0.37 1.00 -0.51 4.01 4.79 3hpnA1 ALA 160 H -0.11 -0.14 0.15 -0.55 8.40 7.75 3hpnA1 ALA 160 HA -0.02 0.30 0.95 -0.75 4.34 4.81 3hpnA1 ALA 160 HB3 0.04 -0.03 -0.06 -0.04 1.41 1.31 3hpnA1 CYS 161 H 0.06 0.31 0.13 -0.55 8.50 8.46 3hpnA1 CYS 161 HA -0.05 0.31 1.08 -0.75 4.58 5.17 3hpnA1 CYS 161 HB2 0.18 0.02 0.08 -0.04 2.97 3.21 3hpnA1 CYS 161 HB3 0.22 -0.10 0.32 -0.04 2.97 3.37 3hpnA1 VAL 162 H -0.14 0.48 0.09 -0.55 8.24 8.12 3hpnA1 VAL 162 HA 0.11 0.34 1.02 -0.75 4.13 4.84 3hpnA1 VAL 162 HB -0.20 -0.05 -0.03 -0.04 2.12 1.80 3hpnA1 VAL 162 HG13 -0.17 0.00 -0.23 -0.04 0.97 0.53 3hpnA1 VAL 162 HG23 -0.05 -0.00 -0.22 -0.04 0.95 0.64 3hpnA1 ALA 163 H 0.14 0.53 0.28 -0.55 8.40 8.80 3hpnA1 ALA 163 HA 0.10 0.25 0.97 -0.75 4.34 4.91 3hpnA1 ALA 163 HB3 0.09 -0.01 0.00 -0.04 1.41 1.45 3hpnA1 LEU 164 H 0.14 0.82 0.20 -0.55 8.37 8.98 3hpnA1 LEU 164 HA 0.07 0.11 0.92 -0.75 4.35 4.70 3hpnA1 LEU 164 HB2 -0.24 -0.03 0.03 -0.04 1.64 1.36 3hpnA1 LEU 164 HB3 -0.26 -0.02 0.24 -0.04 1.64 1.56 3hpnA1 LEU 164 HG -0.34 -0.04 -0.17 -0.04 1.64 1.05 3hpnA1 LEU 164 HD13 -0.08 0.04 -0.04 -0.04 0.93 0.81 3hpnA1 LEU 164 HD23 -1.09 -0.01 -0.09 -0.04 0.89 -0.35 3hpnA1 LEU 165 H 0.12 0.66 0.46 -0.55 8.37 9.05 3hpnA1 LEU 165 HA 0.15 0.16 0.59 -0.75 4.35 4.49 3hpnA1 LEU 165 HB2 0.11 0.02 -0.09 -0.04 1.64 1.63 3hpnA1 LEU 165 HB3 0.11 -0.01 -0.04 -0.04 1.64 1.66 3hpnA1 LEU 165 HG 0.06 -0.02 -0.12 -0.04 1.64 1.53 3hpnA1 LEU 165 HD13 0.07 0.00 -0.15 -0.04 0.93 0.81 3hpnA1 LEU 165 HD23 0.09 -0.04 -0.18 -0.04 0.89 0.71 3hpnA1 SER 166 H 0.09 0.33 0.14 -0.55 8.46 8.47 3hpnA1 SER 166 HA 0.36 0.03 0.70 -0.75 4.49 4.82 3hpnA1 SER 166 HB2 0.16 0.17 -0.23 -0.04 3.95 4.01 3hpnA1 SER 166 HB3 0.16 -0.07 0.00 -0.04 3.93 3.98 3hpnA1 VAL 167 H 0.32 0.05 0.12 -0.55 8.24 8.19 3hpnA1 VAL 167 HA 0.25 0.38 0.89 -0.75 4.13 4.89 3hpnA1 VAL 167 HB 0.44 -0.08 0.12 -0.04 2.12 2.55 3hpnA1 VAL 167 HG13 0.46 0.01 -0.20 -0.04 0.97 1.20 3hpnA1 VAL 167 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.63 3hpnA1 ARG 168 H 0.26 0.72 0.30 -0.55 8.46 9.18 3hpnA1 ARG 168 HA 0.25 0.28 1.07 -0.75 4.34 5.19 3hpnA1 ARG 168 HB2 0.19 -0.09 -0.04 -0.04 1.90 1.91 3hpnA1 ARG 168 HB3 0.24 -0.02 0.15 -0.04 1.80 2.13 3hpnA1 ARG 168 HG2 0.22 0.02 -0.15 -0.04 1.67 1.72 3hpnA1 ARG 168 HG3 0.16 0.04 0.11 -0.04 1.67 1.94 3hpnA1 ARG 168 HD2 0.08 -0.04 -0.05 -0.04 3.22 3.17 3hpnA1 ARG 168 HD3 0.07 -0.01 -0.06 -0.04 3.22 3.17 3hpnA1 VAL 169 H 0.26 0.70 0.43 -0.55 8.24 9.08 3hpnA1 VAL 169 HA 0.21 0.40 1.21 -0.75 4.13 5.20 3hpnA1 VAL 169 HB 0.24 -0.13 0.19 -0.04 2.12 2.38 3hpnA1 VAL 169 HG13 0.24 0.02 -0.13 -0.04 0.97 1.06 3hpnA1 VAL 169 HG23 0.24 -0.00 -0.18 -0.04 0.95 0.97 3hpnA1 TYR 170 H -0.03 0.72 0.48 -0.55 8.29 8.90 3hpnA1 TYR 170 HA 0.16 0.22 1.04 -0.75 4.56 5.22 3hpnA1 TYR 170 HB2 0.03 0.07 -0.09 -0.04 3.06 3.02 3hpnA1 TYR 170 HB3 0.08 -0.06 -0.33 -0.04 2.98 2.64 3hpnA1 TYR 170 HD2 0.07 0.02 -0.30 -0.04 7.15 6.90 3hpnA1 TYR 170 HE2 -0.08 -0.01 -0.17 -0.04 6.85 6.55 3hpnA1 TYR 171 H 0.09 0.49 0.38 -0.55 8.29 8.69 3hpnA1 TYR 171 HA 0.21 0.17 0.84 -0.75 4.56 5.02 3hpnA1 TYR 171 HB2 0.07 0.08 0.27 -0.04 3.06 3.44 3hpnA1 TYR 171 HB3 0.03 -0.01 0.01 -0.04 2.98 2.97 3hpnA1 TYR 171 HD2 0.08 0.07 -0.15 -0.04 7.15 7.11 3hpnA1 TYR 171 HE2 0.05 0.03 -0.13 -0.04 6.85 6.76 3hpnA1 LYS 172 H 0.39 0.23 0.20 -0.55 8.42 8.69 3hpnA1 LYS 172 HA 0.06 0.18 0.85 -0.75 4.32 4.67 3hpnA1 LYS 172 HB2 0.20 -0.01 0.16 -0.04 1.87 2.17 3hpnA1 LYS 172 HB3 0.08 0.03 -0.03 -0.04 1.79 1.82 3hpnA1 LYS 172 HG2 0.08 0.05 -0.17 -0.04 1.46 1.38 3hpnA1 LYS 172 HG3 0.13 -0.01 -0.03 -0.04 1.46 1.51 3hpnA1 LYS 172 HD2 -0.19 -0.00 -0.04 -0.04 1.69 1.42 3hpnA1 LYS 172 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 3hpnA1 LYS 172 HE2 -0.09 0.01 -0.05 -0.04 2.99 2.82 3hpnA1 LYS 172 HE3 -0.04 0.05 -0.06 -0.04 2.99 2.89 3hpnA1 LYS 173 H -0.03 0.35 0.15 -0.55 8.42 8.34 3hpnA1 LYS 173 HA 0.12 0.13 0.87 -0.75 4.32 4.69 3hpnA1 LYS 173 HB2 -0.03 -0.02 -0.14 -0.04 1.87 1.65 3hpnA1 LYS 173 HB3 -0.06 0.06 0.08 -0.04 1.79 1.83 3hpnA1 LYS 173 HG2 0.07 0.01 -0.12 -0.04 1.46 1.37 3hpnA1 LYS 173 HG3 0.18 0.01 -0.02 -0.04 1.46 1.58 3hpnA1 LYS 173 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 3hpnA1 LYS 173 HD3 0.05 -0.00 -0.06 -0.04 1.68 1.63 3hpnA1 LYS 173 HE2 0.19 -0.01 -0.04 -0.04 2.99 3.08 3hpnA1 LYS 173 HE3 0.11 -0.01 -0.05 -0.04 2.99 2.99 3hpnA1 CYS 174 H 0.06 0.17 0.02 -0.55 8.50 8.20 3hpnA1 CYS 174 HA 0.03 0.04 0.18 -0.75 4.58 4.08 3hpnA1 CYS 174 HB2 0.01 0.21 -0.08 -0.04 2.97 3.06 3hpnA1 CYS 174 HB3 0.01 0.01 0.07 -0.04 2.97 3.02