============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 9 0.840 0.111 -25.415 -50.944 -99.200 -91.000 TYR 24 0.840 -9.389 -11.986 -48.707 -99.200 -91.000 TYR 29 0.840 -6.085 0.772 -55.006 -99.200 -91.000 TYR 31 0.840 -14.211 -3.189 -47.912 -99.200 -91.000 PHE 36 1.000 -7.862 8.118 -46.874 -99.200 -91.000 TYR 37 0.840 -17.907 9.234 -51.701 -99.200 -91.000 PHE 38 1.000 -19.267 7.024 -47.411 -99.200 -91.000 HIS 50 0.900 -12.722 3.552 -37.093 -99.200 -91.000 PHE 51 1.000 -18.682 -0.999 -41.736 -99.200 -91.000 PHE 52 1.000 -17.592 1.540 -46.294 -99.200 -91.000 TYR 63 0.840 -2.868 -7.911 -48.392 -99.200 -91.000 PHE 79 1.000 2.845 -10.757 -53.715 -99.200 -91.000 TRP 90 1.040 -16.322 4.574 -53.643 -99.200 -91.000 TRP6 90 1.020 -16.173 2.323 -54.332 -99.200 -91.000 HIS 115 0.900 -13.755 -26.196 -47.382 -99.200 -91.000 HIS 125 0.900 -2.262 -26.594 -42.899 -99.200 -91.000 PHE 129 1.000 -4.978 -20.267 -43.858 -99.200 -91.000 HIS 133 0.900 -6.715 -18.784 -39.029 -99.200 -91.000 PHE 134 1.000 -8.700 -16.221 -44.740 -99.200 -91.000 HIS 148 0.900 -23.831 -1.782 -39.977 -99.200 -91.000 HIS 153 0.900 -35.643 0.607 -47.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hx2X1 MET 1 HA -0.00 -0.06 0.20 -0.75 4.52 3.90 3hx2X1 MET 1 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 3hx2X1 MET 1 HB3 -0.00 -0.00 -0.05 -0.04 2.03 1.94 3hx2X1 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 3hx2X1 MET 1 HG3 -0.00 -0.01 0.01 -0.04 2.56 2.52 3hx2X1 MET 1 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 3hx2X1 SER 2 H -0.00 0.20 0.12 -0.55 8.46 8.24 3hx2X1 SER 2 HA 0.00 0.15 0.83 -0.75 4.49 4.72 3hx2X1 SER 2 HB2 0.00 0.03 -0.14 -0.04 3.95 3.80 3hx2X1 SER 2 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 3hx2X1 SER 3 H 0.00 0.18 0.15 -0.55 8.46 8.25 3hx2X1 SER 3 HA -0.01 0.01 0.46 -0.75 4.49 4.20 3hx2X1 SER 3 HB2 -0.01 0.17 0.22 -0.04 3.95 4.29 3hx2X1 SER 3 HB3 -0.00 -0.00 0.26 -0.04 3.93 4.14 3hx2X1 GLN 4 H -0.01 0.13 0.24 -0.55 8.47 8.29 3hx2X1 GLN 4 HA -0.01 0.11 0.36 -0.75 4.36 4.07 3hx2X1 GLN 4 HB2 -0.01 0.01 0.18 -0.04 2.15 2.29 3hx2X1 GLN 4 HB3 -0.01 -0.01 0.20 -0.04 2.02 2.16 3hx2X1 GLN 4 HG2 -0.01 -0.03 -0.12 -0.04 2.40 2.20 3hx2X1 GLN 4 HG3 -0.01 0.02 -0.13 -0.04 2.39 2.23 3hx2X1 GLN 4 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 3hx2X1 GLN 4 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 3hx2X1 ILE 5 H -0.02 -0.07 -0.67 -0.55 8.25 6.94 3hx2X1 ILE 5 HA -0.02 0.21 0.96 -0.75 4.18 4.57 3hx2X1 ILE 5 HB -0.05 0.04 0.07 -0.04 1.89 1.91 3hx2X1 ILE 5 HG12 -0.03 -0.16 -0.08 -0.04 1.49 1.17 3hx2X1 ILE 5 HG13 -0.05 0.12 -0.50 -0.04 1.21 0.73 3hx2X1 ILE 5 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.73 3hx2X1 ILE 5 HD13 -0.06 0.07 -0.14 -0.04 0.88 0.71 3hx2X1 ARG 6 H -0.02 0.32 0.02 -0.55 8.46 8.23 3hx2X1 ARG 6 HA -0.03 0.38 0.66 -0.75 4.34 4.59 3hx2X1 ARG 6 HB2 0.01 -0.06 0.21 -0.04 1.90 2.02 3hx2X1 ARG 6 HB3 0.02 -0.01 0.11 -0.04 1.80 1.87 3hx2X1 ARG 6 HG2 0.08 -0.16 -0.05 -0.04 1.67 1.50 3hx2X1 ARG 6 HG3 0.09 0.10 0.04 -0.04 1.67 1.86 3hx2X1 ARG 6 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 3hx2X1 ARG 6 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.16 3hx2X1 GLN 7 H 0.01 0.23 0.15 -0.55 8.47 8.32 3hx2X1 GLN 7 HA 0.01 -0.02 0.48 -0.75 4.36 4.08 3hx2X1 GLN 7 HB2 -0.01 0.19 0.05 -0.04 2.15 2.33 3hx2X1 GLN 7 HB3 -0.03 0.09 -0.04 -0.04 2.02 2.01 3hx2X1 GLN 7 HG2 -0.01 -0.04 -0.09 -0.04 2.40 2.22 3hx2X1 GLN 7 HG3 -0.00 -0.07 -0.05 -0.04 2.39 2.24 3hx2X1 GLN 7 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 3hx2X1 GLN 7 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.69 3hx2X1 ASN 8 H 0.03 0.16 0.12 -0.55 8.53 8.28 3hx2X1 ASN 8 HA 0.02 0.03 0.32 -0.75 4.76 4.38 3hx2X1 ASN 8 HB2 0.02 -0.01 -0.02 -0.04 2.88 2.82 3hx2X1 ASN 8 HB3 0.03 0.20 0.09 -0.04 2.79 3.07 3hx2X1 ASN 8 HD21 0.02 0.23 0.32 -0.04 7.03 7.56 3hx2X1 ASN 8 HD22 0.02 -0.05 0.15 -0.04 7.74 7.82 3hx2X1 TYR 9 H 0.11 0.10 -0.24 -0.55 8.29 7.71 3hx2X1 TYR 9 HA -0.03 0.15 0.97 -0.75 4.56 4.90 3hx2X1 TYR 9 HB2 -0.03 0.13 -0.10 -0.04 3.06 3.02 3hx2X1 TYR 9 HB3 -0.03 -0.01 0.07 -0.04 2.98 2.97 3hx2X1 TYR 9 HD2 -0.03 0.03 -0.06 -0.04 7.15 7.05 3hx2X1 TYR 9 HE2 -0.07 -0.05 -0.02 -0.04 6.85 6.68 3hx2X1 SER 10 H -0.17 0.23 0.08 -0.55 8.46 8.06 3hx2X1 SER 10 HA -0.10 0.14 0.45 -0.75 4.49 4.22 3hx2X1 SER 10 HB2 -0.10 -0.03 0.13 -0.04 3.95 3.91 3hx2X1 SER 10 HB3 -0.09 0.22 0.13 -0.04 3.93 4.15 3hx2X1 THR 11 H -0.09 0.25 0.21 -0.55 8.28 8.10 3hx2X1 THR 11 HA -0.13 0.11 0.46 -0.75 4.39 4.08 3hx2X1 THR 11 HB -0.05 0.04 0.14 -0.04 4.32 4.41 3hx2X1 THR 11 HG23 -0.03 0.03 0.09 -0.04 1.22 1.27 3hx2X1 ASP 12 H -0.13 0.00 -0.44 -0.55 8.40 7.28 3hx2X1 ASP 12 HA -0.08 0.15 0.45 -0.75 4.63 4.40 3hx2X1 ASP 12 HB2 -0.10 -0.06 0.04 -0.04 2.71 2.56 3hx2X1 ASP 12 HB3 -0.07 0.07 -0.09 -0.04 2.70 2.56 3hx2X1 VAL 13 H -0.23 0.10 -0.18 -0.55 8.24 7.38 3hx2X1 VAL 13 HA -0.14 0.09 0.41 -0.75 4.13 3.73 3hx2X1 VAL 13 HB -0.55 0.12 0.14 -0.04 2.12 1.78 3hx2X1 VAL 13 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.65 3hx2X1 VAL 13 HG23 -0.14 0.01 -0.01 -0.04 0.95 0.77 3hx2X1 GLU 14 H -0.44 0.51 -0.13 -0.55 8.60 7.99 3hx2X1 GLU 14 HA -0.02 0.00 0.25 -0.75 4.29 3.77 3hx2X1 GLU 14 HB2 -0.14 0.08 0.08 -0.04 2.09 2.06 3hx2X1 GLU 14 HB3 -0.09 0.09 0.16 -0.04 1.99 2.10 3hx2X1 GLU 14 HG2 0.01 0.06 -0.09 -0.04 2.34 2.27 3hx2X1 GLU 14 HG3 0.17 -0.10 0.09 -0.04 2.34 2.46 3hx2X1 ALA 15 H -0.10 0.44 -0.35 -0.55 8.40 7.84 3hx2X1 ALA 15 HA -0.05 0.02 0.37 -0.75 4.34 3.92 3hx2X1 ALA 15 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 3hx2X1 ALA 16 H -0.08 0.40 -0.25 -0.55 8.40 7.92 3hx2X1 ALA 16 HA -0.03 0.04 0.52 -0.75 4.34 4.12 3hx2X1 ALA 16 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 3hx2X1 VAL 17 H -0.06 0.71 -0.09 -0.55 8.24 8.25 3hx2X1 VAL 17 HA -0.05 0.01 0.51 -0.75 4.13 3.85 3hx2X1 VAL 17 HB -0.00 0.27 0.19 -0.04 2.12 2.53 3hx2X1 VAL 17 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.72 3hx2X1 VAL 17 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 3hx2X1 ASN 18 H -0.05 0.57 0.08 -0.55 8.53 8.58 3hx2X1 ASN 18 HA -0.10 -0.03 0.35 -0.75 4.76 4.22 3hx2X1 ASN 18 HB2 -0.07 0.09 0.11 -0.04 2.88 2.96 3hx2X1 ASN 18 HB3 -0.13 0.12 0.17 -0.04 2.79 2.91 3hx2X1 ASN 18 HD21 -0.05 0.13 0.03 -0.04 7.03 7.09 3hx2X1 ASN 18 HD22 -0.06 -0.02 -0.10 -0.04 7.74 7.53 3hx2X1 SER 19 H -0.03 0.18 -1.00 -0.55 8.46 7.07 3hx2X1 SER 19 HA -0.00 0.08 0.64 -0.75 4.49 4.45 3hx2X1 SER 19 HB2 -0.01 0.06 0.10 -0.04 3.95 4.06 3hx2X1 SER 19 HB3 -0.01 0.21 0.18 -0.04 3.93 4.27 3hx2X1 LEU 20 H 0.00 0.53 0.15 -0.55 8.37 8.50 3hx2X1 LEU 20 HA 0.11 0.01 0.50 -0.75 4.35 4.21 3hx2X1 LEU 20 HB2 -0.00 0.14 0.22 -0.04 1.64 1.95 3hx2X1 LEU 20 HB3 -0.04 0.05 0.18 -0.04 1.64 1.79 3hx2X1 LEU 20 HG -0.09 -0.06 -0.07 -0.04 1.64 1.38 3hx2X1 LEU 20 HD13 0.23 -0.01 0.03 -0.04 0.93 1.14 3hx2X1 LEU 20 HD23 -0.12 0.01 -0.03 -0.04 0.89 0.71 3hx2X1 VAL 21 H 0.02 0.63 -0.19 -0.55 8.24 8.14 3hx2X1 VAL 21 HA 0.11 -0.02 0.45 -0.75 4.13 3.91 3hx2X1 VAL 21 HB -0.01 0.15 0.11 -0.04 2.12 2.33 3hx2X1 VAL 21 HG13 0.12 -0.00 -0.10 -0.04 0.97 0.94 3hx2X1 VAL 21 HG23 0.04 0.01 -0.03 -0.04 0.95 0.94 3hx2X1 ASN 22 H 0.04 0.40 -0.20 -0.55 8.53 8.22 3hx2X1 ASN 22 HA 0.04 -0.01 0.43 -0.75 4.76 4.48 3hx2X1 ASN 22 HB2 0.04 0.07 0.25 -0.04 2.88 3.20 3hx2X1 ASN 22 HB3 0.04 0.14 0.18 -0.04 2.79 3.11 3hx2X1 ASN 22 HD21 0.05 0.48 -0.02 -0.04 7.03 7.50 3hx2X1 ASN 22 HD22 0.07 -0.24 0.17 -0.04 7.74 7.70 3hx2X1 LEU 23 H 0.11 0.37 -0.35 -0.55 8.37 7.95 3hx2X1 LEU 23 HA 0.06 0.04 0.44 -0.75 4.35 4.14 3hx2X1 LEU 23 HB2 0.08 0.07 0.12 -0.04 1.64 1.87 3hx2X1 LEU 23 HB3 0.19 0.07 0.16 -0.04 1.64 2.02 3hx2X1 LEU 23 HG 0.02 -0.04 -0.05 -0.04 1.64 1.52 3hx2X1 LEU 23 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 3hx2X1 LEU 23 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 3hx2X1 TYR 24 H 0.36 0.65 -0.07 -0.55 8.29 8.68 3hx2X1 TYR 24 HA 0.13 -0.00 0.53 -0.75 4.56 4.46 3hx2X1 TYR 24 HB2 0.20 0.18 0.27 -0.04 3.06 3.68 3hx2X1 TYR 24 HB3 0.37 -0.05 0.05 -0.04 2.98 3.31 3hx2X1 TYR 24 HD2 0.17 0.13 0.12 -0.04 7.15 7.53 3hx2X1 TYR 24 HE2 0.17 0.02 0.01 -0.04 6.85 7.01 3hx2X1 LEU 25 H 0.08 0.71 0.01 -0.55 8.37 8.63 3hx2X1 LEU 25 HA -0.03 -0.02 0.35 -0.75 4.35 3.90 3hx2X1 LEU 25 HB2 -0.03 0.15 0.17 -0.04 1.64 1.88 3hx2X1 LEU 25 HB3 -0.10 -0.04 0.00 -0.04 1.64 1.47 3hx2X1 LEU 25 HG -0.56 0.09 0.05 -0.04 1.64 1.18 3hx2X1 LEU 25 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3hx2X1 LEU 25 HD23 -0.79 -0.02 0.00 -0.04 0.89 0.04 3hx2X1 GLN 26 H 0.07 0.44 -0.42 -0.55 8.47 8.02 3hx2X1 GLN 26 HA 0.15 0.05 0.41 -0.75 4.36 4.22 3hx2X1 GLN 26 HB2 0.06 0.08 0.18 -0.04 2.15 2.43 3hx2X1 GLN 26 HB3 0.03 0.16 0.13 -0.04 2.02 2.31 3hx2X1 GLN 26 HG2 0.02 -0.08 -0.04 -0.04 2.40 2.26 3hx2X1 GLN 26 HG3 0.06 0.26 0.09 -0.04 2.39 2.76 3hx2X1 GLN 26 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.88 3hx2X1 GLN 26 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 3hx2X1 ALA 27 H 0.03 0.34 -0.20 -0.55 8.40 8.02 3hx2X1 ALA 27 HA -0.18 0.02 0.50 -0.75 4.34 3.92 3hx2X1 ALA 27 HB3 -0.16 0.03 0.17 -0.04 1.41 1.41 3hx2X1 SER 28 H 0.14 0.76 0.02 -0.55 8.46 8.84 3hx2X1 SER 28 HA 0.22 -0.04 0.41 -0.75 4.49 4.32 3hx2X1 SER 28 HB2 0.32 -0.07 0.06 -0.04 3.95 4.21 3hx2X1 SER 28 HB3 0.26 0.22 0.19 -0.04 3.93 4.55 3hx2X1 TYR 29 H 0.22 0.56 -0.22 -0.55 8.29 8.30 3hx2X1 TYR 29 HA 0.08 -0.05 0.40 -0.75 4.56 4.24 3hx2X1 TYR 29 HB2 0.05 0.12 0.12 -0.04 3.06 3.30 3hx2X1 TYR 29 HB3 0.04 0.20 0.04 -0.04 2.98 3.21 3hx2X1 TYR 29 HD2 0.05 -0.02 0.01 -0.04 7.15 7.16 3hx2X1 TYR 29 HE2 0.04 0.00 -0.01 -0.04 6.85 6.83 3hx2X1 THR 30 H 0.02 0.48 -0.42 -0.55 8.28 7.81 3hx2X1 THR 30 HA -0.00 0.00 0.52 -0.75 4.39 4.15 3hx2X1 THR 30 HB -0.40 0.19 0.24 -0.04 4.32 4.30 3hx2X1 THR 30 HG23 -0.23 -0.05 -0.05 -0.04 1.22 0.84 3hx2X1 TYR 31 H -0.04 0.55 -0.02 -0.55 8.29 8.22 3hx2X1 TYR 31 HA -0.27 -0.02 0.44 -0.75 4.56 3.95 3hx2X1 TYR 31 HB2 -0.01 0.12 0.13 -0.04 3.06 3.26 3hx2X1 TYR 31 HB3 -0.03 0.07 0.06 -0.04 2.98 3.04 3hx2X1 TYR 31 HD2 -0.26 -0.01 -0.16 -0.04 7.15 6.68 3hx2X1 TYR 31 HE2 -0.21 -0.02 -0.04 -0.04 6.85 6.54 3hx2X1 LEU 32 H 0.21 0.58 -0.16 -0.55 8.37 8.45 3hx2X1 LEU 32 HA 0.26 0.00 0.41 -0.75 4.35 4.27 3hx2X1 LEU 32 HB2 0.23 0.05 0.10 -0.04 1.64 1.98 3hx2X1 LEU 32 HB3 0.35 0.12 0.22 -0.04 1.64 2.29 3hx2X1 LEU 32 HG 0.26 -0.01 -0.10 -0.04 1.64 1.75 3hx2X1 LEU 32 HD13 0.31 -0.02 0.02 -0.04 0.93 1.20 3hx2X1 LEU 32 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 3hx2X1 SER 33 H 0.23 0.51 -0.05 -0.55 8.46 8.59 3hx2X1 SER 33 HA 0.29 -0.05 0.24 -0.75 4.49 4.22 3hx2X1 SER 33 HB2 0.19 0.01 0.16 -0.04 3.95 4.27 3hx2X1 SER 33 HB3 0.19 0.13 0.17 -0.04 3.93 4.39 3hx2X1 LEU 34 H -0.21 0.60 -0.27 -0.55 8.37 7.94 3hx2X1 LEU 34 HA -0.75 -0.04 0.40 -0.75 4.35 3.21 3hx2X1 LEU 34 HB2 -0.46 0.12 0.18 -0.04 1.64 1.44 3hx2X1 LEU 34 HB3 -0.50 -0.06 -0.06 -0.04 1.64 0.97 3hx2X1 LEU 34 HG -2.48 -0.00 -0.02 -0.04 1.64 -0.91 3hx2X1 LEU 34 HD13 -0.87 -0.01 -0.11 -0.04 0.93 -0.09 3hx2X1 LEU 34 HD23 -0.57 -0.03 -0.00 -0.04 0.89 0.25 3hx2X1 GLY 35 H 0.16 0.73 -0.16 -0.55 8.43 8.61 3hx2X1 GLY 35 HA2 0.23 -0.05 0.50 -0.51 4.01 4.18 3hx2X1 GLY 35 HA3 0.09 0.10 0.38 -0.51 4.01 4.07 3hx2X1 PHE 36 H 0.40 0.48 -0.02 -0.55 8.34 8.65 3hx2X1 PHE 36 HA 0.13 0.01 0.38 -0.75 4.62 4.39 3hx2X1 PHE 36 HB2 0.15 0.09 0.03 -0.04 3.15 3.38 3hx2X1 PHE 36 HB3 0.12 -0.03 0.04 -0.04 3.06 3.16 3hx2X1 PHE 36 HD2 0.10 0.06 -0.01 -0.04 7.28 7.39 3hx2X1 PHE 36 HE2 0.07 -0.00 -0.01 -0.04 7.38 7.39 3hx2X1 PHE 36 HZ 0.06 -0.00 -0.02 -0.04 7.32 7.31 3hx2X1 TYR 37 H 0.39 0.39 -0.60 -0.55 8.29 7.92 3hx2X1 TYR 37 HA 0.16 0.05 0.50 -0.75 4.56 4.51 3hx2X1 TYR 37 HB2 0.37 0.12 0.09 -0.04 3.06 3.59 3hx2X1 TYR 37 HB3 0.18 0.19 0.14 -0.04 2.98 3.46 3hx2X1 TYR 37 HD2 -0.27 0.12 0.01 -0.04 7.15 6.97 3hx2X1 TYR 37 HE2 -0.33 0.13 -0.07 -0.04 6.85 6.54 3hx2X1 PHE 38 H 0.39 0.47 -0.07 -0.55 8.34 8.58 3hx2X1 PHE 38 HA -0.22 0.06 0.52 -0.75 4.62 4.23 3hx2X1 PHE 38 HB2 0.05 0.18 0.14 -0.04 3.15 3.48 3hx2X1 PHE 38 HB3 -0.03 -0.05 0.13 -0.04 3.06 3.07 3hx2X1 PHE 38 HD2 0.19 0.22 0.06 -0.04 7.28 7.71 3hx2X1 PHE 38 HE2 0.29 -0.04 -0.06 -0.04 7.38 7.53 3hx2X1 PHE 38 HZ 0.33 0.00 -0.28 -0.04 7.32 7.34 3hx2X1 ASP 39 H 0.06 0.27 -0.61 -0.55 8.40 7.57 3hx2X1 ASP 39 HA 0.01 0.03 0.55 -0.75 4.63 4.45 3hx2X1 ASP 39 HB2 -0.10 0.03 -0.01 -0.04 2.71 2.60 3hx2X1 ASP 39 HB3 0.05 0.15 0.02 -0.04 2.70 2.87 3hx2X1 ARG 40 H -0.08 0.31 -0.32 -0.55 8.46 7.82 3hx2X1 ARG 40 HA 0.02 0.07 0.51 -0.75 4.34 4.18 3hx2X1 ARG 40 HB2 -0.21 0.20 0.19 -0.04 1.90 2.04 3hx2X1 ARG 40 HB3 -0.06 -0.19 0.04 -0.04 1.80 1.55 3hx2X1 ARG 40 HG2 0.04 -0.05 0.10 -0.04 1.67 1.73 3hx2X1 ARG 40 HG3 0.05 0.18 0.17 -0.04 1.67 2.03 3hx2X1 ARG 40 HD2 0.14 0.01 0.07 -0.04 3.22 3.40 3hx2X1 ARG 40 HD3 -0.06 0.11 0.18 -0.04 3.22 3.41 3hx2X1 ASP 41 H 0.00 0.16 0.20 -0.55 8.40 8.21 3hx2X1 ASP 41 HA -0.01 0.14 0.32 -0.75 4.63 4.32 3hx2X1 ASP 41 HB2 -0.00 0.04 0.10 -0.04 2.71 2.81 3hx2X1 ASP 41 HB3 0.01 0.03 0.15 -0.04 2.70 2.84 3hx2X1 ASP 42 H -0.04 0.00 -0.33 -0.55 8.40 7.49 3hx2X1 ASP 42 HA -0.02 0.21 0.69 -0.75 4.63 4.76 3hx2X1 ASP 42 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 3hx2X1 ASP 42 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 3hx2X1 VAL 43 H -0.10 0.26 -0.33 -0.55 8.24 7.52 3hx2X1 VAL 43 HA -0.11 0.14 0.78 -0.75 4.13 4.18 3hx2X1 VAL 43 HB -0.33 -0.00 0.12 -0.04 2.12 1.87 3hx2X1 VAL 43 HG13 -0.56 -0.02 -0.06 -0.04 0.97 0.30 3hx2X1 VAL 43 HG23 -0.58 -0.01 -0.06 -0.04 0.95 0.26 3hx2X1 ALA 44 H -0.07 0.50 0.04 -0.55 8.40 8.32 3hx2X1 ALA 44 HA -0.00 0.04 0.34 -0.75 4.34 3.96 3hx2X1 ALA 44 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 3hx2X1 LEU 45 H 0.08 0.67 0.03 -0.55 8.37 8.60 3hx2X1 LEU 45 HA 0.02 0.16 0.84 -0.75 4.35 4.62 3hx2X1 LEU 45 HB2 0.34 -0.00 0.12 -0.04 1.64 2.06 3hx2X1 LEU 45 HB3 0.03 -0.20 0.17 -0.04 1.64 1.61 3hx2X1 LEU 45 HG 0.08 0.34 -0.39 -0.04 1.64 1.63 3hx2X1 LEU 45 HD13 0.21 -0.02 0.01 -0.04 0.93 1.09 3hx2X1 LEU 45 HD23 0.02 -0.00 0.13 -0.04 0.89 1.00 3hx2X1 GLU 46 H -0.01 0.28 -0.01 -0.55 8.60 8.32 3hx2X1 GLU 46 HA -0.02 0.09 0.40 -0.75 4.29 4.01 3hx2X1 GLU 46 HB2 -0.02 0.08 0.08 -0.04 2.09 2.19 3hx2X1 GLU 46 HB3 -0.03 0.00 0.08 -0.04 1.99 2.00 3hx2X1 GLU 46 HG2 -0.05 -0.03 -0.17 -0.04 2.34 2.06 3hx2X1 GLU 46 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 3hx2X1 GLY 47 H -0.06 0.13 -0.17 -0.55 8.43 7.79 3hx2X1 GLY 47 HA2 -0.04 0.10 0.41 -0.51 4.01 3.96 3hx2X1 GLY 47 HA3 -0.10 0.08 0.29 -0.51 4.01 3.78 3hx2X1 VAL 48 H -0.18 0.12 -0.16 -0.55 8.24 7.46 3hx2X1 VAL 48 HA -0.52 0.05 0.41 -0.75 4.13 3.32 3hx2X1 VAL 48 HB -0.46 0.15 0.16 -0.04 2.12 1.92 3hx2X1 VAL 48 HG13 -1.39 0.00 -0.08 -0.04 0.97 -0.53 3hx2X1 VAL 48 HG23 -0.34 -0.01 0.05 -0.04 0.95 0.61 3hx2X1 SER 49 H -0.11 0.62 -0.02 -0.55 8.46 8.40 3hx2X1 SER 49 HA -0.02 0.05 0.40 -0.75 4.49 4.16 3hx2X1 SER 49 HB2 0.07 -0.03 -0.13 -0.04 3.95 3.83 3hx2X1 SER 49 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 3hx2X1 HIS 50 H 0.00 0.53 -0.32 -0.55 8.41 8.08 3hx2X1 HIS 50 HA -0.09 0.02 0.47 -0.75 4.63 4.28 3hx2X1 HIS 50 HB2 -0.07 0.02 0.11 -0.04 3.26 3.28 3hx2X1 HIS 50 HB3 -0.07 0.14 0.16 -0.04 3.20 3.38 3hx2X1 HIS 50 HD2 -0.04 0.01 -0.06 -0.04 6.97 6.85 3hx2X1 HIS 50 HE1 -0.04 0.00 -0.03 -0.04 7.75 7.64 3hx2X1 PHE 51 H -0.07 0.44 -0.10 -0.55 8.34 8.06 3hx2X1 PHE 51 HA -0.32 -0.01 0.38 -0.75 4.62 3.91 3hx2X1 PHE 51 HB2 -0.36 0.05 0.17 -0.04 3.15 2.97 3hx2X1 PHE 51 HB3 -0.75 0.19 0.23 -0.04 3.06 2.70 3hx2X1 PHE 51 HD2 -0.62 0.02 -0.06 -0.04 7.28 6.58 3hx2X1 PHE 51 HE2 0.17 0.00 -0.03 -0.04 7.38 7.47 3hx2X1 PHE 51 HZ 0.11 0.00 -0.03 -0.04 7.32 7.36 3hx2X1 PHE 52 H -0.31 0.50 -0.12 -0.55 8.34 7.86 3hx2X1 PHE 52 HA -0.47 0.01 0.56 -0.75 4.62 3.96 3hx2X1 PHE 52 HB2 -0.07 0.09 0.03 -0.04 3.15 3.16 3hx2X1 PHE 52 HB3 -0.07 0.05 0.06 -0.04 3.06 3.06 3hx2X1 PHE 52 HD2 -0.14 0.05 -0.19 -0.04 7.28 6.96 3hx2X1 PHE 52 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.31 3hx2X1 PHE 52 HZ -0.01 -0.03 -0.22 -0.04 7.32 7.02 3hx2X1 ARG 53 H -0.09 0.48 -0.14 -0.55 8.46 8.15 3hx2X1 ARG 53 HA 0.01 0.03 0.38 -0.75 4.34 4.00 3hx2X1 ARG 53 HB2 -0.09 0.09 0.16 -0.04 1.90 2.02 3hx2X1 ARG 53 HB3 -0.03 -0.06 0.07 -0.04 1.80 1.74 3hx2X1 ARG 53 HG2 -0.04 -0.05 0.07 -0.04 1.67 1.60 3hx2X1 ARG 53 HG3 -0.07 0.41 0.19 -0.04 1.67 2.15 3hx2X1 ARG 53 HD2 -0.46 -0.04 -0.10 -0.04 3.22 2.58 3hx2X1 ARG 53 HD3 -0.12 -0.01 -0.07 -0.04 3.22 2.98 3hx2X1 GLU 54 H -0.33 0.51 -0.31 -0.55 8.60 7.93 3hx2X1 GLU 54 HA -0.20 0.03 0.45 -0.75 4.29 3.82 3hx2X1 GLU 54 HB2 -0.45 0.22 0.19 -0.04 2.09 2.02 3hx2X1 GLU 54 HB3 -0.28 -0.07 0.01 -0.04 1.99 1.60 3hx2X1 GLU 54 HG2 -0.35 -0.06 0.01 -0.04 2.34 1.91 3hx2X1 GLU 54 HG3 -0.92 0.23 0.01 -0.04 2.34 1.62 3hx2X1 LEU 55 H -0.42 0.48 -0.05 -0.55 8.37 7.83 3hx2X1 LEU 55 HA -0.28 -0.02 0.43 -0.75 4.35 3.72 3hx2X1 LEU 55 HB2 -0.87 0.15 0.24 -0.04 1.64 1.12 3hx2X1 LEU 55 HB3 -1.11 -0.06 0.04 -0.04 1.64 0.47 3hx2X1 LEU 55 HG -0.80 0.15 0.12 -0.04 1.64 1.06 3hx2X1 LEU 55 HD13 -0.65 -0.01 -0.02 -0.04 0.93 0.21 3hx2X1 LEU 55 HD23 -0.32 -0.02 0.02 -0.04 0.89 0.53 3hx2X1 ALA 56 H -0.11 0.66 -0.17 -0.55 8.40 8.24 3hx2X1 ALA 56 HA 0.21 -0.03 0.40 -0.75 4.34 4.16 3hx2X1 ALA 56 HB3 0.13 0.03 -0.01 -0.04 1.41 1.51 3hx2X1 GLU 57 H -0.05 0.40 -0.55 -0.55 8.60 7.86 3hx2X1 GLU 57 HA -0.01 0.04 0.63 -0.75 4.29 4.19 3hx2X1 GLU 57 HB2 -0.04 0.18 0.16 -0.04 2.09 2.35 3hx2X1 GLU 57 HB3 -0.06 0.03 0.05 -0.04 1.99 1.98 3hx2X1 GLU 57 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.29 3hx2X1 GLU 57 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.25 3hx2X1 GLU 58 H -0.07 0.46 0.04 -0.55 8.60 8.48 3hx2X1 GLU 58 HA -0.06 0.04 0.47 -0.75 4.29 4.00 3hx2X1 GLU 58 HB2 -0.07 0.08 0.22 -0.04 2.09 2.28 3hx2X1 GLU 58 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 3hx2X1 GLU 58 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.22 3hx2X1 GLU 58 HG3 -0.12 0.16 -0.02 -0.04 2.34 2.32 3hx2X1 LYS 59 H 0.07 0.69 -0.08 -0.55 8.42 8.54 3hx2X1 LYS 59 HA 0.29 0.01 0.43 -0.75 4.32 4.29 3hx2X1 LYS 59 HB2 0.20 0.12 0.12 -0.04 1.87 2.27 3hx2X1 LYS 59 HB3 0.24 -0.02 0.06 -0.04 1.79 2.03 3hx2X1 LYS 59 HG2 0.25 0.21 -0.02 -0.04 1.46 1.87 3hx2X1 LYS 59 HG3 0.15 -0.05 -0.10 -0.04 1.46 1.41 3hx2X1 LYS 59 HD2 -0.18 -0.02 0.03 -0.04 1.69 1.48 3hx2X1 LYS 59 HD3 0.14 -0.06 -0.08 -0.04 1.68 1.64 3hx2X1 LYS 59 HE2 0.24 0.03 -0.03 -0.04 2.99 3.18 3hx2X1 LYS 59 HE3 0.08 0.01 -0.03 -0.04 2.99 3.00 3hx2X1 ARG 60 H 0.02 0.41 -0.26 -0.55 8.46 8.07 3hx2X1 ARG 60 HA -0.93 -0.03 0.34 -0.75 4.34 2.97 3hx2X1 ARG 60 HB2 -0.02 0.07 0.16 -0.04 1.90 2.07 3hx2X1 ARG 60 HB3 -0.12 0.12 0.14 -0.04 1.80 1.90 3hx2X1 ARG 60 HG2 -0.49 -0.05 -0.02 -0.04 1.67 1.07 3hx2X1 ARG 60 HG3 -0.18 -0.03 0.04 -0.04 1.67 1.46 3hx2X1 ARG 60 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 3hx2X1 ARG 60 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.17 3hx2X1 GLU 61 H -0.09 0.40 -0.50 -0.55 8.60 7.87 3hx2X1 GLU 61 HA -0.14 0.01 0.47 -0.75 4.29 3.87 3hx2X1 GLU 61 HB2 -0.08 0.15 0.25 -0.04 2.09 2.38 3hx2X1 GLU 61 HB3 -0.11 -0.06 0.06 -0.04 1.99 1.83 3hx2X1 GLU 61 HG2 -0.09 -0.06 0.04 -0.04 2.34 2.19 3hx2X1 GLU 61 HG3 -0.09 0.05 0.02 -0.04 2.34 2.28 3hx2X1 GLY 62 H 0.04 0.43 -0.16 -0.55 8.43 8.20 3hx2X1 GLY 62 HA2 -0.04 0.03 0.40 -0.51 4.01 3.88 3hx2X1 GLY 62 HA3 0.23 0.06 0.38 -0.51 4.01 4.17 3hx2X1 TYR 63 H 0.23 0.59 0.07 -0.55 8.29 8.63 3hx2X1 TYR 63 HA 0.01 -0.02 0.42 -0.75 4.56 4.22 3hx2X1 TYR 63 HB2 0.14 -0.05 0.18 -0.04 3.06 3.29 3hx2X1 TYR 63 HB3 0.23 -0.02 0.14 -0.04 2.98 3.30 3hx2X1 TYR 63 HD2 0.17 -0.04 -0.38 -0.04 7.15 6.87 3hx2X1 TYR 63 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.82 3hx2X1 GLU 64 H -0.12 0.36 -0.63 -0.55 8.60 7.66 3hx2X1 GLU 64 HA 0.15 0.01 0.48 -0.75 4.29 4.18 3hx2X1 GLU 64 HB2 -0.18 0.35 0.21 -0.04 2.09 2.43 3hx2X1 GLU 64 HB3 -0.04 -0.01 -0.03 -0.04 1.99 1.88 3hx2X1 GLU 64 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 3hx2X1 GLU 64 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 3hx2X1 ARG 65 H 0.06 0.51 -0.07 -0.55 8.46 8.41 3hx2X1 ARG 65 HA 0.09 0.03 0.47 -0.75 4.34 4.17 3hx2X1 ARG 65 HB2 -0.06 0.19 0.20 -0.04 1.90 2.19 3hx2X1 ARG 65 HB3 0.24 0.04 0.11 -0.04 1.80 2.15 3hx2X1 ARG 65 HG2 0.17 -0.08 0.00 -0.04 1.67 1.72 3hx2X1 ARG 65 HG3 -0.12 -0.01 0.06 -0.04 1.67 1.56 3hx2X1 ARG 65 HD2 -0.46 -0.02 -0.02 -0.04 3.22 2.68 3hx2X1 ARG 65 HD3 -1.11 -0.03 0.01 -0.04 3.22 2.04 3hx2X1 LEU 66 H 0.25 0.52 -0.12 -0.55 8.37 8.48 3hx2X1 LEU 66 HA 0.19 0.02 0.40 -0.75 4.35 4.20 3hx2X1 LEU 66 HB2 0.11 0.09 0.13 -0.04 1.64 1.93 3hx2X1 LEU 66 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 3hx2X1 LEU 66 HG 0.22 0.14 -0.00 -0.04 1.64 1.95 3hx2X1 LEU 66 HD13 -0.31 -0.02 -0.16 -0.04 0.93 0.40 3hx2X1 LEU 66 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 3hx2X1 LEU 67 H 0.16 0.57 -0.13 -0.55 8.37 8.42 3hx2X1 LEU 67 HA 0.06 -0.06 0.29 -0.75 4.35 3.88 3hx2X1 LEU 67 HB2 0.17 0.15 0.12 -0.04 1.64 2.05 3hx2X1 LEU 67 HB3 0.15 -0.04 0.01 -0.04 1.64 1.72 3hx2X1 LEU 67 HG 0.20 0.02 0.11 -0.04 1.64 1.93 3hx2X1 LEU 67 HD13 0.39 0.01 -0.02 -0.04 0.93 1.26 3hx2X1 LEU 67 HD23 0.14 -0.02 -0.00 -0.04 0.89 0.97 3hx2X1 LYS 68 H 0.11 0.36 -0.57 -0.55 8.42 7.76 3hx2X1 LYS 68 HA 0.05 0.02 0.44 -0.75 4.32 4.08 3hx2X1 LYS 68 HB2 0.07 0.13 0.14 -0.04 1.87 2.17 3hx2X1 LYS 68 HB3 0.12 0.15 0.18 -0.04 1.79 2.20 3hx2X1 LYS 68 HG2 0.06 -0.02 -0.00 -0.04 1.46 1.45 3hx2X1 LYS 68 HG3 0.07 -0.03 -0.10 -0.04 1.46 1.35 3hx2X1 LYS 68 HD2 0.04 -0.02 0.06 -0.04 1.69 1.73 3hx2X1 LYS 68 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 3hx2X1 LYS 68 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 3hx2X1 LYS 68 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 3hx2X1 MET 69 H 0.09 0.58 -0.05 -0.55 8.47 8.55 3hx2X1 MET 69 HA -0.00 0.00 0.38 -0.75 4.52 4.15 3hx2X1 MET 69 HB2 -0.10 0.04 0.12 -0.04 2.15 2.16 3hx2X1 MET 69 HB3 -0.34 0.12 0.19 -0.04 2.03 1.96 3hx2X1 MET 69 HG2 -0.22 -0.03 0.02 -0.04 2.63 2.35 3hx2X1 MET 69 HG3 -1.49 -0.03 -0.02 -0.04 2.56 0.97 3hx2X1 MET 69 HE3 -0.46 0.01 -0.05 -0.04 2.10 1.55 3hx2X1 GLN 70 H -0.06 0.64 -0.12 -0.55 8.47 8.39 3hx2X1 GLN 70 HA -0.14 -0.05 0.34 -0.75 4.36 3.75 3hx2X1 GLN 70 HB2 -0.03 0.00 -0.03 -0.04 2.15 2.06 3hx2X1 GLN 70 HB3 -0.02 0.16 0.05 -0.04 2.02 2.17 3hx2X1 GLN 70 HG2 -0.03 -0.02 -0.40 -0.04 2.40 1.91 3hx2X1 GLN 70 HG3 -0.03 -0.03 -0.49 -0.04 2.39 1.80 3hx2X1 GLN 70 HE21 -0.01 0.11 0.05 -0.04 6.97 7.09 3hx2X1 GLN 70 HE22 -0.05 -0.02 -0.14 -0.04 7.69 7.44 3hx2X1 ASN 71 H -0.03 0.46 -0.19 -0.55 8.53 8.22 3hx2X1 ASN 71 HA -0.05 0.10 0.28 -0.75 4.76 4.34 3hx2X1 ASN 71 HB2 -0.00 0.16 0.11 -0.04 2.88 3.11 3hx2X1 ASN 71 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.72 3hx2X1 ASN 71 HD21 0.02 -0.05 0.02 -0.04 7.03 6.99 3hx2X1 ASN 71 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 3hx2X1 GLN 72 H -0.07 0.30 -0.42 -0.55 8.47 7.73 3hx2X1 GLN 72 HA -0.05 0.04 0.47 -0.75 4.36 4.06 3hx2X1 GLN 72 HB2 -0.06 0.11 0.15 -0.04 2.15 2.31 3hx2X1 GLN 72 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.88 3hx2X1 GLN 72 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 3hx2X1 GLN 72 HG3 0.03 0.07 -0.05 -0.04 2.39 2.40 3hx2X1 GLN 72 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 3hx2X1 GLN 72 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 3hx2X1 ARG 73 H -0.25 0.49 -0.04 -0.55 8.46 8.10 3hx2X1 ARG 73 HA -0.28 0.09 0.52 -0.75 4.34 3.92 3hx2X1 ARG 73 HB2 -1.04 0.03 0.17 -0.04 1.90 1.02 3hx2X1 ARG 73 HB3 -1.26 -0.10 0.08 -0.04 1.80 0.47 3hx2X1 ARG 73 HG2 -0.34 0.26 0.06 -0.04 1.67 1.62 3hx2X1 ARG 73 HG3 -0.57 -0.13 -0.00 -0.04 1.67 0.93 3hx2X1 ARG 73 HD2 -0.26 0.07 -0.13 -0.04 3.22 2.86 3hx2X1 ARG 73 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 3hx2X1 GLY 74 H -0.19 0.35 -0.22 -0.55 8.43 7.83 3hx2X1 GLY 74 HA2 -0.07 0.06 0.26 -0.51 4.01 3.75 3hx2X1 GLY 74 HA3 -0.07 0.07 0.81 -0.51 4.01 4.31 3hx2X1 GLY 75 H -0.23 0.16 -0.03 -0.55 8.43 7.78 3hx2X1 GLY 75 HA2 0.12 0.04 0.39 -0.51 4.01 4.05 3hx2X1 GLY 75 HA3 0.15 -0.04 0.27 -0.51 4.01 3.87 3hx2X1 ARG 76 H 0.02 0.15 0.11 -0.55 8.46 8.18 3hx2X1 ARG 76 HA -0.01 0.17 0.86 -0.75 4.34 4.60 3hx2X1 ARG 76 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 3hx2X1 ARG 76 HB3 -0.02 0.07 -0.00 -0.04 1.80 1.81 3hx2X1 ARG 76 HG2 0.00 0.06 -0.33 -0.04 1.67 1.36 3hx2X1 ARG 76 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.58 3hx2X1 ARG 76 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 3hx2X1 ARG 76 HD3 -0.00 -0.05 0.12 -0.04 3.22 3.24 3hx2X1 ALA 77 H -0.04 0.16 0.07 -0.55 8.40 8.04 3hx2X1 ALA 77 HA -0.20 0.03 0.55 -0.75 4.34 3.96 3hx2X1 ALA 77 HB3 -0.18 0.01 0.05 -0.04 1.41 1.25 3hx2X1 LEU 78 H -0.38 0.24 0.23 -0.55 8.37 7.91 3hx2X1 LEU 78 HA -0.17 0.13 0.73 -0.75 4.35 4.29 3hx2X1 LEU 78 HB2 -0.13 -0.04 0.10 -0.04 1.64 1.53 3hx2X1 LEU 78 HB3 -0.09 0.03 -0.02 -0.04 1.64 1.52 3hx2X1 LEU 78 HG -0.07 0.04 -0.19 -0.04 1.64 1.38 3hx2X1 LEU 78 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 3hx2X1 LEU 78 HD23 -0.04 0.09 0.07 -0.04 0.89 0.97 3hx2X1 PHE 79 H 0.02 0.19 0.13 -0.55 8.34 8.13 3hx2X1 PHE 79 HA -0.01 0.22 1.03 -0.75 4.62 5.10 3hx2X1 PHE 79 HB2 -0.01 -0.02 -0.00 -0.04 3.15 3.08 3hx2X1 PHE 79 HB3 -0.02 0.07 -0.02 -0.04 3.06 3.04 3hx2X1 PHE 79 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.18 3hx2X1 PHE 79 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.25 3hx2X1 PHE 79 HZ 0.02 0.00 -0.06 -0.04 7.32 7.24 3hx2X1 GLN 80 H 0.14 0.30 0.22 -0.55 8.47 8.58 3hx2X1 GLN 80 HA 0.06 0.12 0.83 -0.75 4.36 4.61 3hx2X1 GLN 80 HB2 0.03 -0.02 -0.04 -0.04 2.15 2.08 3hx2X1 GLN 80 HB3 0.04 0.12 -0.02 -0.04 2.02 2.11 3hx2X1 GLN 80 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.36 3hx2X1 GLN 80 HG3 0.02 -0.06 0.09 -0.04 2.39 2.40 3hx2X1 GLN 80 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3hx2X1 GLN 80 HE22 0.02 -0.04 0.04 -0.04 7.69 7.67 3hx2X1 ASP 81 H 0.04 0.08 0.11 -0.55 8.40 8.08 3hx2X1 ASP 81 HA 0.03 0.02 0.30 -0.75 4.63 4.23 3hx2X1 ASP 81 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.68 3hx2X1 ASP 81 HB3 0.04 0.05 -0.03 -0.04 2.70 2.71 3hx2X1 ILE 82 H 0.05 0.14 0.10 -0.55 8.25 8.00 3hx2X1 ILE 82 HA 0.07 0.20 0.97 -0.75 4.18 4.66 3hx2X1 ILE 82 HB 0.08 -0.04 0.10 -0.04 1.89 1.98 3hx2X1 ILE 82 HG12 0.02 0.14 -0.12 -0.04 1.49 1.50 3hx2X1 ILE 82 HG13 0.00 -0.09 -0.09 -0.04 1.21 1.00 3hx2X1 ILE 82 HG23 0.15 0.05 -0.16 -0.04 0.93 0.92 3hx2X1 ILE 82 HD13 -0.08 -0.02 -0.05 -0.04 0.88 0.69 3hx2X1 LYS 83 H 0.06 0.17 0.05 -0.55 8.42 8.15 3hx2X1 LYS 83 HA 0.05 -0.04 0.50 -0.75 4.32 4.08 3hx2X1 LYS 83 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 3hx2X1 LYS 83 HB3 0.03 -0.00 0.11 -0.04 1.79 1.88 3hx2X1 LYS 83 HG2 -0.01 0.32 -0.21 -0.04 1.46 1.52 3hx2X1 LYS 83 HG3 0.00 -0.08 -0.00 -0.04 1.46 1.34 3hx2X1 LYS 83 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 3hx2X1 LYS 83 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 3hx2X1 LYS 83 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3hx2X1 LYS 83 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3hx2X1 LYS 84 H 0.01 0.01 0.16 -0.55 8.42 8.05 3hx2X1 LYS 84 HA -0.37 0.05 0.30 -0.75 4.32 3.55 3hx2X1 LYS 84 HB2 -0.16 0.05 0.15 -0.04 1.87 1.86 3hx2X1 LYS 84 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.83 3hx2X1 LYS 84 HG2 -0.04 -0.12 0.01 -0.04 1.46 1.27 3hx2X1 LYS 84 HG3 -0.08 0.23 -0.27 -0.04 1.46 1.29 3hx2X1 LYS 84 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 3hx2X1 LYS 84 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 3hx2X1 LYS 84 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.79 3hx2X1 LYS 84 HE3 -0.07 0.17 -0.10 -0.04 2.99 2.95 3hx2X1 PRO 85 HA -0.02 0.10 0.65 -0.51 4.44 4.66 3hx2X1 PRO 85 HB2 0.18 0.18 0.05 -0.04 2.28 2.64 3hx2X1 PRO 85 HB3 0.36 -0.06 0.14 -0.04 2.02 2.42 3hx2X1 PRO 85 HG2 -0.11 0.04 0.09 -0.04 2.03 2.02 3hx2X1 PRO 85 HG3 -0.27 0.04 -0.24 -0.04 2.03 1.53 3hx2X1 PRO 85 HD2 -0.31 0.09 0.19 -0.04 3.68 3.60 3hx2X1 PRO 85 HD3 -1.19 0.08 0.14 -0.04 3.65 2.64 3hx2X1 ALA 86 H 0.03 0.09 0.14 -0.55 8.40 8.11 3hx2X1 ALA 86 HA -0.11 0.07 0.32 -0.75 4.34 3.86 3hx2X1 ALA 86 HB3 -0.11 -0.01 0.08 -0.04 1.41 1.32 3hx2X1 GLU 87 H -0.74 0.05 -0.19 -0.55 8.60 7.18 3hx2X1 GLU 87 HA -0.44 0.22 0.94 -0.75 4.29 4.26 3hx2X1 GLU 87 HB2 -2.23 -0.01 -0.20 -0.04 2.09 -0.38 3hx2X1 GLU 87 HB3 -0.81 0.01 0.16 -0.04 1.99 1.31 3hx2X1 GLU 87 HG2 -0.77 -0.15 -0.22 -0.04 2.34 1.16 3hx2X1 GLU 87 HG3 -0.79 0.02 -0.06 -0.04 2.34 1.47 3hx2X1 ASP 88 H -0.41 0.02 0.19 -0.55 8.40 7.66 3hx2X1 ASP 88 HA -0.08 0.21 0.77 -0.75 4.63 4.78 3hx2X1 ASP 88 HB2 -0.13 -0.04 0.09 -0.04 2.71 2.58 3hx2X1 ASP 88 HB3 -0.04 0.01 0.04 -0.04 2.70 2.67 3hx2X1 GLU 89 H -0.43 0.03 0.20 -0.55 8.60 7.85 3hx2X1 GLU 89 HA -0.32 0.20 0.79 -0.75 4.29 4.21 3hx2X1 GLU 89 HB2 -0.20 -0.01 0.08 -0.04 2.09 1.92 3hx2X1 GLU 89 HB3 -0.10 -0.01 0.08 -0.04 1.99 1.91 3hx2X1 GLU 89 HG2 0.05 0.13 -0.15 -0.04 2.34 2.33 3hx2X1 GLU 89 HG3 -0.08 -0.07 -0.12 -0.04 2.34 2.03 3hx2X1 TRP 90 H -1.70 0.22 0.05 -0.55 7.97 5.99 3hx2X1 TRP 90 HA -0.26 0.22 0.88 -0.75 4.62 4.71 3hx2X1 TRP 90 HB2 -0.33 0.05 -0.01 -0.04 3.23 2.90 3hx2X1 TRP 90 HB3 -0.06 -0.02 0.08 -0.04 3.23 3.19 3hx2X1 TRP 90 HD1 -0.41 0.02 -0.22 -0.04 7.22 6.57 3hx2X1 TRP 90 HE1 -0.01 0.12 -0.42 -0.04 10.20 9.85 3hx2X1 TRP 90 HE3 -0.06 -0.01 -0.04 -0.04 7.59 7.44 3hx2X1 TRP 90 HZ2 -0.08 0.10 -0.05 -0.04 7.44 7.37 3hx2X1 TRP 90 HZ3 -0.09 -0.00 -0.04 -0.04 7.13 6.96 3hx2X1 TRP 90 HH2 -0.12 -0.07 0.03 -0.04 7.19 7.00 3hx2X1 GLY 91 H -0.26 0.02 -0.17 -0.55 8.43 7.48 3hx2X1 GLY 91 HA2 0.06 0.04 0.26 -0.51 4.01 3.86 3hx2X1 GLY 91 HA3 0.05 0.00 0.41 -0.51 4.01 3.97 3hx2X1 LYS 92 H 0.13 0.06 0.21 -0.55 8.42 8.26 3hx2X1 LYS 92 HA 0.20 0.24 0.80 -0.75 4.32 4.81 3hx2X1 LYS 92 HB2 0.12 -0.05 0.12 -0.04 1.87 2.01 3hx2X1 LYS 92 HB3 0.13 -0.00 0.18 -0.04 1.79 2.05 3hx2X1 LYS 92 HG2 0.09 0.10 0.02 -0.04 1.46 1.63 3hx2X1 LYS 92 HG3 0.09 -0.08 -0.05 -0.04 1.46 1.38 3hx2X1 LYS 92 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 3hx2X1 LYS 92 HD3 0.06 0.05 0.04 -0.04 1.68 1.79 3hx2X1 LYS 92 HE2 0.04 0.05 0.01 -0.04 2.99 3.05 3hx2X1 LYS 92 HE3 0.05 -0.03 0.00 -0.04 2.99 2.96 3hx2X1 THR 93 H 0.24 0.20 0.16 -0.55 8.28 8.33 3hx2X1 THR 93 HA 0.44 0.07 0.34 -0.75 4.39 4.48 3hx2X1 THR 93 HB 0.09 0.08 0.15 -0.04 4.32 4.59 3hx2X1 THR 93 HG23 -0.09 -0.00 -0.06 -0.04 1.22 1.03 3hx2X1 PRO 94 HA 0.11 0.06 0.45 -0.51 4.44 4.55 3hx2X1 PRO 94 HB2 0.10 0.03 -0.01 -0.04 2.28 2.36 3hx2X1 PRO 94 HB3 0.10 0.07 0.06 -0.04 2.02 2.21 3hx2X1 PRO 94 HG2 0.07 0.14 -0.02 -0.04 2.03 2.18 3hx2X1 PRO 94 HG3 0.07 0.06 -0.01 -0.04 2.03 2.11 3hx2X1 PRO 94 HD2 0.12 0.05 -0.02 -0.04 3.68 3.78 3hx2X1 PRO 94 HD3 0.10 0.10 0.15 -0.04 3.65 3.96 3hx2X1 ASP 95 H 0.16 0.16 -0.32 -0.55 8.40 7.86 3hx2X1 ASP 95 HA 0.12 0.03 0.42 -0.75 4.63 4.44 3hx2X1 ASP 95 HB2 0.17 0.31 0.20 -0.04 2.71 3.35 3hx2X1 ASP 95 HB3 0.11 0.00 0.02 -0.04 2.70 2.80 3hx2X1 ALA 96 H 0.31 0.50 -0.06 -0.55 8.40 8.61 3hx2X1 ALA 96 HA 0.31 0.01 0.47 -0.75 4.34 4.37 3hx2X1 ALA 96 HB3 0.52 0.04 0.03 -0.04 1.41 1.96 3hx2X1 MET 97 H 0.22 0.52 -0.15 -0.55 8.47 8.52 3hx2X1 MET 97 HA 0.29 0.03 0.48 -0.75 4.52 4.57 3hx2X1 MET 97 HB2 0.12 0.07 0.08 -0.04 2.15 2.38 3hx2X1 MET 97 HB3 0.12 0.05 0.15 -0.04 2.03 2.31 3hx2X1 MET 97 HG2 0.08 -0.03 -0.04 -0.04 2.63 2.60 3hx2X1 MET 97 HG3 0.13 0.01 -0.03 -0.04 2.56 2.64 3hx2X1 MET 97 HE3 -0.39 0.00 -0.03 -0.04 2.10 1.65 3hx2X1 LYS 98 H 0.13 0.65 -0.06 -0.55 8.42 8.59 3hx2X1 LYS 98 HA 0.09 0.01 0.43 -0.75 4.32 4.10 3hx2X1 LYS 98 HB2 0.10 0.17 0.22 -0.04 1.87 2.31 3hx2X1 LYS 98 HB3 0.07 -0.04 -0.01 -0.04 1.79 1.78 3hx2X1 LYS 98 HG2 0.05 -0.04 0.04 -0.04 1.46 1.48 3hx2X1 LYS 98 HG3 0.07 -0.02 0.06 -0.04 1.46 1.54 3hx2X1 LYS 98 HD2 0.08 0.04 -0.03 -0.04 1.69 1.74 3hx2X1 LYS 98 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 3hx2X1 LYS 98 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 3hx2X1 LYS 98 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 3hx2X1 ALA 99 H 0.14 0.53 -0.13 -0.55 8.40 8.39 3hx2X1 ALA 99 HA 0.09 0.00 0.40 -0.75 4.34 4.08 3hx2X1 ALA 99 HB3 0.23 0.04 0.10 -0.04 1.41 1.73 3hx2X1 ALA 100 H 0.09 0.41 -0.44 -0.55 8.40 7.91 3hx2X1 ALA 100 HA -0.00 0.02 0.48 -0.75 4.34 4.08 3hx2X1 ALA 100 HB3 0.16 0.05 0.11 -0.04 1.41 1.69 3hx2X1 MET 101 H 0.11 0.55 -0.04 -0.55 8.47 8.54 3hx2X1 MET 101 HA 0.10 -0.01 0.45 -0.75 4.52 4.31 3hx2X1 MET 101 HB2 0.09 0.02 0.11 -0.04 2.15 2.33 3hx2X1 MET 101 HB3 0.08 0.18 0.28 -0.04 2.03 2.53 3hx2X1 MET 101 HG2 0.05 -0.00 -0.02 -0.04 2.63 2.61 3hx2X1 MET 101 HG3 0.05 -0.03 -0.28 -0.04 2.56 2.25 3hx2X1 MET 101 HE3 0.04 0.01 -0.09 -0.04 2.10 2.01 3hx2X1 ALA 102 H 0.06 0.65 -0.14 -0.55 8.40 8.42 3hx2X1 ALA 102 HA 0.03 -0.00 0.41 -0.75 4.34 4.03 3hx2X1 ALA 102 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 3hx2X1 LEU 103 H 0.01 0.49 -0.19 -0.55 8.37 8.13 3hx2X1 LEU 103 HA -0.04 -0.01 0.39 -0.75 4.35 3.95 3hx2X1 LEU 103 HB2 -0.11 0.04 0.16 -0.04 1.64 1.70 3hx2X1 LEU 103 HB3 -0.10 0.16 0.21 -0.04 1.64 1.87 3hx2X1 LEU 103 HG -0.21 -0.03 -0.16 -0.04 1.64 1.20 3hx2X1 LEU 103 HD13 -0.13 -0.02 0.09 -0.04 0.93 0.83 3hx2X1 LEU 103 HD23 -0.65 -0.01 0.05 -0.04 0.89 0.24 3hx2X1 GLU 104 H 0.04 0.48 -0.30 -0.55 8.60 8.27 3hx2X1 GLU 104 HA 0.02 0.02 0.54 -0.75 4.29 4.11 3hx2X1 GLU 104 HB2 0.07 0.12 0.21 -0.04 2.09 2.45 3hx2X1 GLU 104 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 3hx2X1 GLU 104 HG2 0.16 0.24 0.02 -0.04 2.34 2.72 3hx2X1 GLU 104 HG3 0.11 -0.03 -0.05 -0.04 2.34 2.32 3hx2X1 LYS 105 H 0.03 0.67 0.04 -0.55 8.42 8.60 3hx2X1 LYS 105 HA 0.03 -0.03 0.38 -0.75 4.32 3.95 3hx2X1 LYS 105 HB2 0.03 0.16 0.22 -0.04 1.87 2.23 3hx2X1 LYS 105 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 3hx2X1 LYS 105 HG2 0.03 -0.05 0.05 -0.04 1.46 1.44 3hx2X1 LYS 105 HG3 0.03 0.03 0.08 -0.04 1.46 1.57 3hx2X1 LYS 105 HD2 0.03 0.03 -0.06 -0.04 1.69 1.64 3hx2X1 LYS 105 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 3hx2X1 LYS 105 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3hx2X1 LYS 105 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3hx2X1 LYS 106 H 0.01 0.60 -0.28 -0.55 8.42 8.19 3hx2X1 LYS 106 HA 0.01 -0.01 0.43 -0.75 4.32 3.99 3hx2X1 LYS 106 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 3hx2X1 LYS 106 HB3 -0.01 0.17 0.17 -0.04 1.79 2.08 3hx2X1 LYS 106 HG2 0.00 -0.02 -0.22 -0.04 1.46 1.18 3hx2X1 LYS 106 HG3 0.01 -0.06 0.04 -0.04 1.46 1.40 3hx2X1 LYS 106 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3hx2X1 LYS 106 HD3 -0.02 0.04 0.01 -0.04 1.68 1.66 3hx2X1 LYS 106 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3hx2X1 LYS 106 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3hx2X1 LEU 107 H -0.01 0.52 -0.12 -0.55 8.37 8.21 3hx2X1 LEU 107 HA 0.03 -0.01 0.41 -0.75 4.35 4.03 3hx2X1 LEU 107 HB2 -0.03 0.12 0.20 -0.04 1.64 1.89 3hx2X1 LEU 107 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.52 3hx2X1 LEU 107 HG -0.11 0.10 0.10 -0.04 1.64 1.70 3hx2X1 LEU 107 HD13 -0.29 -0.02 0.01 -0.04 0.93 0.59 3hx2X1 LEU 107 HD23 -0.32 -0.00 -0.08 -0.04 0.89 0.45 3hx2X1 ASN 108 H 0.04 0.69 -0.08 -0.55 8.53 8.65 3hx2X1 ASN 108 HA 0.09 -0.00 0.37 -0.75 4.76 4.47 3hx2X1 ASN 108 HB2 0.06 0.05 0.05 -0.04 2.88 2.99 3hx2X1 ASN 108 HB3 0.04 0.09 0.12 -0.04 2.79 3.00 3hx2X1 ASN 108 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 3hx2X1 ASN 108 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 3hx2X1 GLN 109 H 0.04 0.63 -0.17 -0.55 8.47 8.42 3hx2X1 GLN 109 HA 0.03 -0.03 0.37 -0.75 4.36 3.98 3hx2X1 GLN 109 HB2 0.02 0.12 0.18 -0.04 2.15 2.43 3hx2X1 GLN 109 HB3 0.03 0.10 0.21 -0.04 2.02 2.32 3hx2X1 GLN 109 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 3hx2X1 GLN 109 HG3 0.02 -0.06 -0.09 -0.04 2.39 2.22 3hx2X1 GLN 109 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 3hx2X1 GLN 109 HE22 0.02 -0.09 0.02 -0.04 7.69 7.59 3hx2X1 ALA 110 H 0.04 0.60 0.02 -0.55 8.40 8.52 3hx2X1 ALA 110 HA 0.03 -0.05 0.32 -0.75 4.34 3.89 3hx2X1 ALA 110 HB3 0.06 0.03 0.12 -0.04 1.41 1.59 3hx2X1 LEU 111 H 0.08 0.45 -0.71 -0.55 8.37 7.64 3hx2X1 LEU 111 HA 0.04 -0.03 0.47 -0.75 4.35 4.08 3hx2X1 LEU 111 HB2 0.10 0.29 0.28 -0.04 1.64 2.26 3hx2X1 LEU 111 HB3 0.09 -0.10 -0.02 -0.04 1.64 1.56 3hx2X1 LEU 111 HG 0.18 0.09 -0.01 -0.04 1.64 1.87 3hx2X1 LEU 111 HD13 0.27 -0.04 -0.11 -0.04 0.93 1.01 3hx2X1 LEU 111 HD23 -0.14 -0.03 -0.02 -0.04 0.89 0.66 3hx2X1 LEU 112 H 0.05 0.69 0.21 -0.55 8.37 8.78 3hx2X1 LEU 112 HA 0.06 -0.04 0.43 -0.75 4.35 4.05 3hx2X1 LEU 112 HB2 0.03 0.10 0.20 -0.04 1.64 1.93 3hx2X1 LEU 112 HB3 0.02 -0.07 0.07 -0.04 1.64 1.62 3hx2X1 LEU 112 HG 0.03 0.24 0.10 -0.04 1.64 1.97 3hx2X1 LEU 112 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3hx2X1 LEU 112 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 3hx2X1 ASP 113 H 0.04 0.72 -0.18 -0.55 8.40 8.43 3hx2X1 ASP 113 HA 0.03 -0.00 0.37 -0.75 4.63 4.28 3hx2X1 ASP 113 HB2 0.02 0.15 0.10 -0.04 2.71 2.94 3hx2X1 ASP 113 HB3 0.01 -0.05 0.00 -0.04 2.70 2.63 3hx2X1 LEU 114 H 0.03 0.58 -0.14 -0.55 8.37 8.30 3hx2X1 LEU 114 HA -0.01 -0.06 0.38 -0.75 4.35 3.91 3hx2X1 LEU 114 HB2 -0.01 0.08 0.17 -0.04 1.64 1.84 3hx2X1 LEU 114 HB3 0.01 0.19 0.19 -0.04 1.64 1.99 3hx2X1 LEU 114 HG -0.03 -0.03 -0.13 -0.04 1.64 1.40 3hx2X1 LEU 114 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.82 3hx2X1 LEU 114 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.73 3hx2X1 HIS 115 H 0.13 0.44 -0.34 -0.55 8.41 8.09 3hx2X1 HIS 115 HA 0.01 0.02 0.48 -0.75 4.63 4.39 3hx2X1 HIS 115 HB2 0.02 0.03 0.06 -0.04 3.26 3.34 3hx2X1 HIS 115 HB3 0.02 0.11 0.16 -0.04 3.20 3.45 3hx2X1 HIS 115 HD2 0.03 -0.01 0.04 -0.04 6.97 6.98 3hx2X1 HIS 115 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.69 3hx2X1 ALA 116 H 0.12 0.69 0.00 -0.55 8.40 8.66 3hx2X1 ALA 116 HA 0.11 -0.01 0.43 -0.75 4.34 4.11 3hx2X1 ALA 116 HB3 0.04 0.04 0.16 -0.04 1.41 1.61 3hx2X1 LEU 117 H 0.01 0.83 0.04 -0.55 8.37 8.70 3hx2X1 LEU 117 HA -0.02 -0.01 0.32 -0.75 4.35 3.89 3hx2X1 LEU 117 HB2 -0.02 0.02 0.06 -0.04 1.64 1.67 3hx2X1 LEU 117 HB3 -0.03 0.12 0.09 -0.04 1.64 1.78 3hx2X1 LEU 117 HG -0.06 -0.05 -0.24 -0.04 1.64 1.24 3hx2X1 LEU 117 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 3hx2X1 LEU 117 HD23 -0.05 0.00 -0.14 -0.04 0.89 0.66 3hx2X1 GLY 118 H -0.05 0.37 -0.67 -0.55 8.43 7.53 3hx2X1 GLY 118 HA2 -0.07 -0.07 0.35 -0.51 4.01 3.70 3hx2X1 GLY 118 HA3 -0.12 0.10 0.29 -0.51 4.01 3.77 3hx2X1 SER 119 H -0.05 0.53 -0.02 -0.55 8.46 8.38 3hx2X1 SER 119 HA -0.03 -0.02 0.52 -0.75 4.49 4.20 3hx2X1 SER 119 HB2 0.03 0.10 0.20 -0.04 3.95 4.24 3hx2X1 SER 119 HB3 0.03 -0.05 0.07 -0.04 3.93 3.94 3hx2X1 ALA 120 H -0.01 0.65 -0.07 -0.55 8.40 8.42 3hx2X1 ALA 120 HA -0.00 0.02 0.37 -0.75 4.34 3.96 3hx2X1 ALA 120 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 3hx2X1 ARG 121 H -0.03 0.34 -0.37 -0.55 8.46 7.84 3hx2X1 ARG 121 HA -0.03 0.16 0.83 -0.75 4.34 4.55 3hx2X1 ARG 121 HB2 -0.06 0.02 0.08 -0.04 1.90 1.90 3hx2X1 ARG 121 HB3 -0.05 -0.10 0.17 -0.04 1.80 1.77 3hx2X1 ARG 121 HG2 -0.04 0.14 -0.11 -0.04 1.67 1.61 3hx2X1 ARG 121 HG3 -0.07 -0.18 -0.01 -0.04 1.67 1.36 3hx2X1 ARG 121 HD2 -0.05 -0.12 0.03 -0.04 3.22 3.04 3hx2X1 ARG 121 HD3 -0.03 0.16 -0.03 -0.04 3.22 3.28 3hx2X1 THR 122 H -0.02 0.39 -0.54 -0.55 8.28 7.57 3hx2X1 THR 122 HA -0.01 0.03 0.39 -0.75 4.39 4.05 3hx2X1 THR 122 HB 0.00 -0.07 0.23 -0.04 4.32 4.44 3hx2X1 THR 122 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 3hx2X1 ASP 123 H -0.02 0.63 -0.03 -0.55 8.40 8.43 3hx2X1 ASP 123 HA 0.03 0.24 0.92 -0.75 4.63 5.07 3hx2X1 ASP 123 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 3hx2X1 ASP 123 HB3 -0.01 -0.08 0.26 -0.04 2.70 2.83 3hx2X1 PRO 124 HA -0.00 0.08 0.47 -0.51 4.44 4.48 3hx2X1 PRO 124 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 3hx2X1 PRO 124 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3hx2X1 PRO 124 HG2 0.07 -0.05 0.13 -0.04 2.03 2.13 3hx2X1 PRO 124 HG3 0.03 0.10 0.08 -0.04 2.03 2.21 3hx2X1 PRO 124 HD2 0.04 0.19 0.28 -0.04 3.68 4.14 3hx2X1 PRO 124 HD3 0.02 0.25 -0.11 -0.04 3.65 3.76 3hx2X1 HIS 125 H 0.14 0.22 -0.10 -0.55 8.41 8.12 3hx2X1 HIS 125 HA 0.04 0.08 0.38 -0.75 4.63 4.37 3hx2X1 HIS 125 HB2 0.02 0.07 0.12 -0.04 3.26 3.44 3hx2X1 HIS 125 HB3 0.02 -0.01 0.11 -0.04 3.20 3.28 3hx2X1 HIS 125 HD2 0.04 0.00 0.03 -0.04 6.97 6.99 3hx2X1 HIS 125 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 3hx2X1 LEU 126 H 0.09 0.17 -0.12 -0.55 8.37 7.97 3hx2X1 LEU 126 HA -0.09 0.04 0.39 -0.75 4.35 3.94 3hx2X1 LEU 126 HB2 0.07 -0.00 0.10 -0.04 1.64 1.76 3hx2X1 LEU 126 HB3 -0.01 0.12 0.11 -0.04 1.64 1.82 3hx2X1 LEU 126 HG -0.05 0.01 -0.29 -0.04 1.64 1.27 3hx2X1 LEU 126 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 3hx2X1 LEU 126 HD23 -0.06 0.01 0.00 -0.04 0.89 0.80 3hx2X1 CYS 127 H -0.06 0.31 -0.44 -0.55 8.50 7.76 3hx2X1 CYS 127 HA -0.27 0.04 0.47 -0.75 4.58 4.07 3hx2X1 CYS 127 HB2 -0.08 0.11 0.18 -0.04 2.97 3.13 3hx2X1 CYS 127 HB3 -0.09 -0.04 -0.03 -0.04 2.97 2.77 3hx2X1 ASP 128 H -0.02 0.59 -0.03 -0.55 8.40 8.39 3hx2X1 ASP 128 HA 0.02 0.01 0.47 -0.75 4.63 4.38 3hx2X1 ASP 128 HB2 0.00 0.09 0.15 -0.04 2.71 2.91 3hx2X1 ASP 128 HB3 -0.06 0.06 0.17 -0.04 2.70 2.83 3hx2X1 PHE 129 H -0.01 0.71 0.03 -0.55 8.34 8.51 3hx2X1 PHE 129 HA -0.18 -0.00 0.34 -0.75 4.62 4.03 3hx2X1 PHE 129 HB2 -0.29 0.03 0.09 -0.04 3.15 2.93 3hx2X1 PHE 129 HB3 -0.12 0.10 0.15 -0.04 3.06 3.15 3hx2X1 PHE 129 HD2 0.06 0.04 -0.17 -0.04 7.28 7.17 3hx2X1 PHE 129 HE2 0.08 0.02 -0.07 -0.04 7.38 7.37 3hx2X1 PHE 129 HZ 0.24 -0.01 -0.36 -0.04 7.32 7.15 3hx2X1 LEU 130 H 0.20 0.46 -0.40 -0.55 8.37 8.08 3hx2X1 LEU 130 HA 0.28 -0.00 0.50 -0.75 4.35 4.37 3hx2X1 LEU 130 HB2 0.19 0.16 0.14 -0.04 1.64 2.10 3hx2X1 LEU 130 HB3 0.19 -0.08 -0.03 -0.04 1.64 1.68 3hx2X1 LEU 130 HG 0.18 0.12 0.01 -0.04 1.64 1.91 3hx2X1 LEU 130 HD13 0.03 0.00 -0.11 -0.04 0.93 0.82 3hx2X1 LEU 130 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 3hx2X1 GLU 131 H 0.11 0.57 0.00 -0.55 8.60 8.74 3hx2X1 GLU 131 HA 0.07 -0.06 0.46 -0.75 4.29 4.01 3hx2X1 GLU 131 HB2 0.03 0.09 0.25 -0.04 2.09 2.42 3hx2X1 GLU 131 HB3 0.03 -0.05 0.04 -0.04 1.99 1.96 3hx2X1 GLU 131 HG2 0.09 -0.08 0.07 -0.04 2.34 2.38 3hx2X1 GLU 131 HG3 0.24 0.36 0.15 -0.04 2.34 3.05 3hx2X1 THR 132 H -0.09 0.73 -0.08 -0.55 8.28 8.30 3hx2X1 THR 132 HA -0.11 0.02 0.46 -0.75 4.39 4.01 3hx2X1 THR 132 HB -0.48 0.09 0.10 -0.04 4.32 3.98 3hx2X1 THR 132 HG23 -0.54 -0.01 -0.14 -0.04 1.22 0.49 3hx2X1 HIS 133 H -0.27 0.56 0.05 -0.55 8.41 8.20 3hx2X1 HIS 133 HA -0.23 0.19 0.83 -0.75 4.63 4.67 3hx2X1 HIS 133 HB2 -0.44 0.10 0.10 -0.04 3.26 2.99 3hx2X1 HIS 133 HB3 -0.70 -0.04 0.08 -0.04 3.20 2.50 3hx2X1 HIS 133 HD2 -1.16 -0.01 0.02 -0.04 6.97 5.78 3hx2X1 HIS 133 HE1 -0.10 -0.00 -0.05 -0.04 7.75 7.55 3hx2X1 PHE 134 H 0.24 0.42 0.03 -0.55 8.34 8.48 3hx2X1 PHE 134 HA 0.05 0.23 1.17 -0.75 4.62 5.31 3hx2X1 PHE 134 HB2 0.08 0.06 0.08 -0.04 3.15 3.32 3hx2X1 PHE 134 HB3 0.11 -0.04 0.03 -0.04 3.06 3.12 3hx2X1 PHE 134 HD2 0.04 0.00 -0.04 -0.04 7.28 7.23 3hx2X1 PHE 134 HE2 -0.35 -0.03 -0.08 -0.04 7.38 6.88 3hx2X1 PHE 134 HZ 0.02 0.05 -0.01 -0.04 7.32 7.34 3hx2X1 LEU 135 H 0.16 0.61 0.21 -0.55 8.37 8.80 3hx2X1 LEU 135 HA 0.11 0.06 0.48 -0.75 4.35 4.24 3hx2X1 LEU 135 HB2 0.05 0.14 0.25 -0.04 1.64 2.04 3hx2X1 LEU 135 HB3 0.03 -0.02 0.03 -0.04 1.64 1.63 3hx2X1 LEU 135 HG 0.13 0.13 -0.15 -0.04 1.64 1.71 3hx2X1 LEU 135 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.82 3hx2X1 LEU 135 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 3hx2X1 ASP 136 H 0.03 0.35 0.01 -0.55 8.40 8.24 3hx2X1 ASP 136 HA 0.02 0.05 0.44 -0.75 4.63 4.39 3hx2X1 ASP 136 HB2 0.00 0.07 0.13 -0.04 2.71 2.87 3hx2X1 ASP 136 HB3 -0.00 0.08 0.03 -0.04 2.70 2.76 3hx2X1 GLU 137 H 0.02 0.13 -0.51 -0.55 8.60 7.69 3hx2X1 GLU 137 HA -0.00 0.05 0.34 -0.75 4.29 3.92 3hx2X1 GLU 137 HB2 0.01 0.09 0.07 -0.04 2.09 2.21 3hx2X1 GLU 137 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 3hx2X1 GLU 137 HG2 -0.06 0.06 -0.08 -0.04 2.34 2.21 3hx2X1 GLU 137 HG3 -0.10 0.06 0.04 -0.04 2.34 2.30 3hx2X1 GLU 138 H 0.09 0.57 -0.10 -0.55 8.60 8.61 3hx2X1 GLU 138 HA 0.07 -0.02 0.32 -0.75 4.29 3.91 3hx2X1 GLU 138 HB2 0.10 0.19 0.18 -0.04 2.09 2.52 3hx2X1 GLU 138 HB3 0.08 -0.06 -0.03 -0.04 1.99 1.94 3hx2X1 GLU 138 HG2 0.19 0.04 0.07 -0.04 2.34 2.60 3hx2X1 GLU 138 HG3 0.18 -0.00 -0.03 -0.04 2.34 2.45 3hx2X1 VAL 139 H 0.04 0.42 -0.26 -0.55 8.24 7.90 3hx2X1 VAL 139 HA 0.02 0.01 0.42 -0.75 4.13 3.83 3hx2X1 VAL 139 HB 0.01 0.11 0.19 -0.04 2.12 2.40 3hx2X1 VAL 139 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 3hx2X1 VAL 139 HG23 0.02 0.06 0.06 -0.04 0.95 1.05 3hx2X1 LYS 140 H 0.01 0.58 -0.06 -0.55 8.42 8.40 3hx2X1 LYS 140 HA -0.00 -0.02 0.38 -0.75 4.32 3.92 3hx2X1 LYS 140 HB2 -0.00 0.15 0.21 -0.04 1.87 2.18 3hx2X1 LYS 140 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.71 3hx2X1 LYS 140 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 3hx2X1 LYS 140 HG3 0.00 0.13 0.12 -0.04 1.46 1.67 3hx2X1 LYS 140 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 3hx2X1 LYS 140 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3hx2X1 LYS 140 HE2 -0.01 0.11 -0.26 -0.04 2.99 2.79 3hx2X1 LYS 140 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3hx2X1 LEU 141 H 0.02 0.74 -0.00 -0.55 8.37 8.57 3hx2X1 LEU 141 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 3hx2X1 LEU 141 HB2 0.00 0.00 0.07 -0.04 1.64 1.68 3hx2X1 LEU 141 HB3 0.03 0.08 0.10 -0.04 1.64 1.82 3hx2X1 LEU 141 HG 0.06 0.00 -0.19 -0.04 1.64 1.47 3hx2X1 LEU 141 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 3hx2X1 LEU 141 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3hx2X1 ILE 142 H 0.03 0.59 -0.26 -0.55 8.25 8.06 3hx2X1 ILE 142 HA 0.05 -0.01 0.50 -0.75 4.18 3.96 3hx2X1 ILE 142 HB 0.03 0.17 0.23 -0.04 1.89 2.27 3hx2X1 ILE 142 HG12 0.05 -0.09 0.03 -0.04 1.49 1.43 3hx2X1 ILE 142 HG13 0.05 0.20 0.10 -0.04 1.21 1.52 3hx2X1 ILE 142 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.82 3hx2X1 ILE 142 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 3hx2X1 LYS 143 H 0.01 0.66 0.07 -0.55 8.42 8.61 3hx2X1 LYS 143 HA -0.01 -0.02 0.36 -0.75 4.32 3.89 3hx2X1 LYS 143 HB2 -0.00 0.00 0.13 -0.04 1.87 1.95 3hx2X1 LYS 143 HB3 -0.01 0.13 0.20 -0.04 1.79 2.07 3hx2X1 LYS 143 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 3hx2X1 LYS 143 HG3 -0.03 0.00 -0.19 -0.04 1.46 1.21 3hx2X1 LYS 143 HD2 -0.02 -0.08 0.09 -0.04 1.69 1.65 3hx2X1 LYS 143 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 3hx2X1 LYS 143 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3hx2X1 LYS 143 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 3hx2X1 LYS 144 H -0.02 0.55 -0.36 -0.55 8.42 8.03 3hx2X1 LYS 144 HA -0.16 -0.01 0.37 -0.75 4.32 3.77 3hx2X1 LYS 144 HB2 -0.03 0.17 0.13 -0.04 1.87 2.11 3hx2X1 LYS 144 HB3 0.00 0.15 0.17 -0.04 1.79 2.07 3hx2X1 LYS 144 HG2 -0.16 -0.05 -0.05 -0.04 1.46 1.17 3hx2X1 LYS 144 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.32 3hx2X1 LYS 144 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 3hx2X1 LYS 144 HD3 0.05 0.02 0.00 -0.04 1.68 1.71 3hx2X1 LYS 144 HE2 0.34 -0.02 -0.02 -0.04 2.99 3.25 3hx2X1 LYS 144 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.03 3hx2X1 MET 145 H 0.02 0.58 0.02 -0.55 8.47 8.53 3hx2X1 MET 145 HA 0.08 -0.03 0.42 -0.75 4.52 4.23 3hx2X1 MET 145 HB2 0.08 0.11 0.20 -0.04 2.15 2.50 3hx2X1 MET 145 HB3 0.14 -0.07 0.09 -0.04 2.03 2.15 3hx2X1 MET 145 HG2 0.34 -0.08 0.05 -0.04 2.63 2.90 3hx2X1 MET 145 HG3 0.15 0.36 0.18 -0.04 2.56 3.21 3hx2X1 MET 145 HE3 0.28 -0.01 -0.08 -0.04 2.10 2.26 3hx2X1 GLY 146 H -0.01 0.60 -0.30 -0.55 8.43 8.18 3hx2X1 GLY 146 HA2 0.02 -0.01 0.45 -0.51 4.01 3.96 3hx2X1 GLY 146 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 3hx2X1 ASP 147 H -0.07 0.61 -0.00 -0.55 8.40 8.39 3hx2X1 ASP 147 HA -0.02 -0.02 0.38 -0.75 4.63 4.22 3hx2X1 ASP 147 HB2 -0.20 0.19 0.23 -0.04 2.71 2.90 3hx2X1 ASP 147 HB3 -0.06 -0.06 0.04 -0.04 2.70 2.58 3hx2X1 HIS 148 H -0.15 0.55 -0.17 -0.55 8.41 8.08 3hx2X1 HIS 148 HA -0.06 0.01 0.38 -0.75 4.63 4.20 3hx2X1 HIS 148 HB2 -0.07 0.13 0.19 -0.04 3.26 3.47 3hx2X1 HIS 148 HB3 -0.14 -0.07 0.02 -0.04 3.20 2.96 3hx2X1 HIS 148 HD2 -0.40 -0.03 -0.05 -0.04 6.97 6.45 3hx2X1 HIS 148 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.59 3hx2X1 LEU 149 H 0.08 0.60 -0.11 -0.55 8.37 8.40 3hx2X1 LEU 149 HA 0.07 -0.07 0.39 -0.75 4.35 3.98 3hx2X1 LEU 149 HB2 0.05 0.19 0.25 -0.04 1.64 2.08 3hx2X1 LEU 149 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.60 3hx2X1 LEU 149 HG 0.09 0.03 0.03 -0.04 1.64 1.74 3hx2X1 LEU 149 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 3hx2X1 LEU 149 HD23 0.08 -0.02 0.06 -0.04 0.89 0.96 3hx2X1 THR 150 H 0.03 0.64 -0.10 -0.55 8.28 8.31 3hx2X1 THR 150 HA 0.03 -0.01 0.42 -0.75 4.39 4.08 3hx2X1 THR 150 HB 0.02 0.11 0.12 -0.04 4.32 4.53 3hx2X1 THR 150 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.16 3hx2X1 ASN 151 H 0.05 0.52 -0.15 -0.55 8.53 8.41 3hx2X1 ASN 151 HA 0.04 0.03 0.46 -0.75 4.76 4.53 3hx2X1 ASN 151 HB2 0.05 0.10 0.18 -0.04 2.88 3.18 3hx2X1 ASN 151 HB3 0.02 -0.04 0.02 -0.04 2.79 2.75 3hx2X1 ASN 151 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.90 3hx2X1 ASN 151 HD22 0.07 0.02 -0.13 -0.04 7.74 7.66 3hx2X1 LEU 152 H 0.05 0.75 0.06 -0.55 8.37 8.67 3hx2X1 LEU 152 HA 0.01 0.03 0.42 -0.75 4.35 4.04 3hx2X1 LEU 152 HB2 0.06 0.07 0.17 -0.04 1.64 1.89 3hx2X1 LEU 152 HB3 0.04 -0.08 -0.01 -0.04 1.64 1.55 3hx2X1 LEU 152 HG -0.02 0.19 -0.00 -0.04 1.64 1.77 3hx2X1 LEU 152 HD13 0.01 -0.05 -0.18 -0.04 0.93 0.67 3hx2X1 LEU 152 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 3hx2X1 HIS 153 H 0.15 0.57 -0.11 -0.55 8.41 8.47 3hx2X1 HIS 153 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 3hx2X1 HIS 153 HB2 0.02 -0.04 0.11 -0.04 3.26 3.32 3hx2X1 HIS 153 HB3 0.02 0.15 0.12 -0.04 3.20 3.45 3hx2X1 HIS 153 HD2 0.02 -0.04 0.02 -0.04 6.97 6.93 3hx2X1 HIS 153 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 3hx2X1 ARG 154 H 0.09 0.34 -0.41 -0.55 8.46 7.93 3hx2X1 ARG 154 HA 0.03 -0.06 0.42 -0.75 4.34 3.97 3hx2X1 ARG 154 HB2 0.07 0.02 0.12 -0.04 1.90 2.07 3hx2X1 ARG 154 HB3 0.04 0.20 0.16 -0.04 1.80 2.16 3hx2X1 ARG 154 HG2 0.01 0.00 -0.31 -0.04 1.67 1.33 3hx2X1 ARG 154 HG3 0.03 -0.14 0.03 -0.04 1.67 1.55 3hx2X1 ARG 154 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 3hx2X1 ARG 154 HD3 0.01 0.08 -0.01 -0.04 3.22 3.27 3hx2X1 LEU 155 H -0.01 0.40 -0.43 -0.55 8.37 7.79 3hx2X1 LEU 155 HA -0.02 0.02 0.34 -0.75 4.35 3.94 3hx2X1 LEU 155 HB2 -0.01 0.17 0.23 -0.04 1.64 1.99 3hx2X1 LEU 155 HB3 -0.02 -0.07 0.24 -0.04 1.64 1.75 3hx2X1 LEU 155 HG -0.01 0.21 0.06 -0.04 1.64 1.87 3hx2X1 LEU 155 HD13 -0.02 -0.04 0.04 -0.04 0.93 0.87 3hx2X1 LEU 155 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 3hx2X1 GLY 156 H -0.06 0.42 -0.56 -0.55 8.43 7.69 3hx2X1 GLY 156 HA2 -0.05 0.17 0.96 -0.51 4.01 4.59 3hx2X1 GLY 156 HA3 -0.09 -0.01 0.28 -0.51 4.01 3.67 3hx2X1 GLY 157 H -0.05 0.09 0.11 -0.55 8.43 8.03 3hx2X1 GLY 157 HA2 -0.02 0.21 0.72 -0.51 4.01 4.40 3hx2X1 GLY 157 HA3 -0.02 0.01 0.44 -0.51 4.01 3.94 3hx2X1 PRO 158 HA -0.00 0.08 0.42 -0.51 4.44 4.43 3hx2X1 PRO 158 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 3hx2X1 PRO 158 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 3hx2X1 PRO 158 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 3hx2X1 PRO 158 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 3hx2X1 PRO 158 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 3hx2X1 PRO 158 HD3 -0.01 0.13 0.26 -0.04 3.65 3.99 3hx2X1 GLU 159 H -0.00 0.11 -0.16 -0.55 8.60 8.00 3hx2X1 GLU 159 HA 0.00 0.20 0.80 -0.75 4.29 4.54 3hx2X1 GLU 159 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 3hx2X1 GLU 159 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 3hx2X1 GLU 159 HG2 0.01 0.03 -0.02 -0.04 2.34 2.31 3hx2X1 GLU 159 HG3 0.01 -0.11 -0.14 -0.04 2.34 2.05 3hx2X1 ALA 160 H -0.01 0.37 -0.42 -0.55 8.40 7.80 3hx2X1 ALA 160 HA -0.01 0.08 0.11 -0.75 4.34 3.76 3hx2X1 ALA 160 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.27