============================================================================= 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 15.992 -19.334 8.522 -99.200 -91.000 PHE 28 1.000 27.254 0.097 20.754 -99.200 -91.000 TYR 29 0.840 22.565 0.168 20.255 -99.200 -91.000 PHE 45 1.000 3.647 -9.154 12.098 -99.200 -91.000 PHE 46 1.000 14.260 -7.854 13.497 -99.200 -91.000 TYR 47 0.840 10.786 -0.618 16.635 -99.200 -91.000 HIS 53 0.900 12.463 -10.997 23.261 -99.200 -91.000 PHE 56 1.000 18.382 -1.553 26.154 -99.200 -91.000 TYR 62 0.840 7.514 4.228 15.396 -99.200 -91.000 HIS 78 0.900 25.798 6.312 21.688 -99.200 -91.000 TYR 93 0.840 25.144 4.426 -1.079 -99.200 -91.000 TYR 122 0.840 23.576 1.150 -4.361 -99.200 -91.000 TYR 128 0.840 23.964 -5.159 16.427 -99.200 -91.000 PHE 131 1.000 16.392 -16.224 11.130 -99.200 -91.000 TYR 137 0.840 6.860 -11.835 -2.872 -99.200 -91.000 TYR 141 0.840 8.596 -12.422 12.631 -99.200 -91.000 PHE 143 1.000 10.143 -10.406 5.395 -99.200 -91.000 PHE 145 1.000 1.658 -11.599 -4.382 -99.200 -91.000 HIS 146 0.900 -1.100 -8.878 -5.199 -99.200 -91.000 TYR 149 0.840 0.206 -15.284 0.872 -99.200 -91.000 TYR 163 0.840 6.303 -14.616 -7.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hgxB1 MET 7 HA 0.02 -0.04 0.16 -0.75 4.52 3.91 1hgxB1 ASP 8 H 0.03 0.20 0.11 -0.55 8.40 8.20 1hgxB1 ASP 8 HA -0.01 0.16 0.53 -0.75 4.63 4.56 1hgxB1 ASP 9 H 0.01 0.11 -0.13 -0.55 8.40 7.84 1hgxB1 ASP 9 HA -0.05 0.12 0.50 -0.75 4.63 4.45 1hgxB1 ASP 9 HB2 -0.07 0.00 -0.02 -0.04 2.71 2.59 1hgxB1 ASP 9 HB3 -0.13 -0.04 0.06 -0.04 2.70 2.55 1hgxB1 LEU 10 H -0.07 0.16 -0.69 -0.55 8.37 7.23 1hgxB1 LEU 10 HA -0.14 0.08 0.56 -0.75 4.35 4.10 1hgxB1 LEU 10 HB2 -0.08 -0.10 -0.05 -0.04 1.64 1.37 1hgxB1 LEU 10 HB3 -0.05 0.23 -0.01 -0.04 1.64 1.77 1hgxB1 LEU 10 HG -0.06 -0.02 -0.26 -0.04 1.64 1.26 1hgxB1 LEU 10 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.63 1hgxB1 LEU 10 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.63 1hgxB1 GLU 11 H -0.08 0.69 0.27 -0.55 8.60 8.93 1hgxB1 GLU 11 HA -0.05 0.10 0.56 -0.75 4.29 4.15 1hgxB1 GLU 11 HB2 -0.05 -0.07 -0.12 -0.04 2.09 1.81 1hgxB1 GLU 11 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.87 1hgxB1 GLU 11 HG2 -0.05 0.02 -0.25 -0.04 2.34 2.02 1hgxB1 GLU 11 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.26 1hgxB1 ARG 12 H -0.06 0.18 0.18 -0.55 8.46 8.21 1hgxB1 ARG 12 HA -0.05 0.15 0.43 -0.75 4.34 4.12 1hgxB1 ARG 12 HB2 -0.07 0.05 0.06 -0.04 1.90 1.91 1hgxB1 ARG 12 HB3 -0.05 0.17 -0.03 -0.04 1.80 1.85 1hgxB1 ARG 12 HG2 -0.06 -0.15 -0.17 -0.04 1.67 1.26 1hgxB1 ARG 12 HG3 -0.08 -0.00 -0.21 -0.04 1.67 1.35 1hgxB1 ARG 12 HD2 -0.06 0.04 -0.08 -0.04 3.22 3.09 1hgxB1 ARG 12 HD3 -0.05 0.06 -0.12 -0.04 3.22 3.07 1hgxB1 VAL 13 H -0.07 0.20 0.11 -0.55 8.24 7.93 1hgxB1 VAL 13 HA -0.08 0.06 0.79 -0.75 4.13 4.16 1hgxB1 VAL 13 HB -0.06 0.02 0.07 -0.04 2.12 2.11 1hgxB1 VAL 13 HG13 -0.07 0.01 -0.35 -0.04 0.97 0.52 1hgxB1 VAL 13 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.79 1hgxB1 LEU 14 H -0.15 0.62 0.49 -0.55 8.37 8.79 1hgxB1 LEU 14 HA -0.37 0.13 0.80 -0.75 4.35 4.16 1hgxB1 LEU 14 HB2 -0.22 0.11 0.11 -0.04 1.64 1.59 1hgxB1 LEU 14 HB3 -0.62 -0.01 0.03 -0.04 1.64 1.00 1hgxB1 LEU 14 HG -0.14 -0.05 -0.15 -0.04 1.64 1.26 1hgxB1 LEU 14 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.73 1hgxB1 LEU 14 HD23 -0.17 0.01 -0.09 -0.04 0.89 0.60 1hgxB1 TYR 15 H -0.15 0.44 0.32 -0.55 8.29 8.34 1hgxB1 TYR 15 HA -0.15 0.15 0.80 -0.75 4.56 4.61 1hgxB1 TYR 15 HB2 -0.48 -0.04 0.07 -0.04 3.06 2.56 1hgxB1 TYR 15 HB3 -0.38 -0.02 0.05 -0.04 2.98 2.60 1hgxB1 TYR 15 HD2 -0.34 -0.06 -0.02 -0.04 7.15 6.69 1hgxB1 TYR 15 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.68 1hgxB1 ASN 16 H 0.03 0.13 0.15 -0.55 8.53 8.30 1hgxB1 ASN 16 HA 0.01 0.22 0.81 -0.75 4.76 5.04 1hgxB1 ASN 16 HB2 0.02 -0.01 0.21 -0.04 2.88 3.06 1hgxB1 ASN 16 HB3 0.00 0.11 0.09 -0.04 2.79 2.94 1hgxB1 ASN 16 HD21 0.03 0.07 0.04 -0.04 7.03 7.13 1hgxB1 ASN 16 HD22 0.01 0.10 0.05 -0.04 7.74 7.85 1hgxB1 GLN 17 H 0.03 0.20 0.25 -0.55 8.47 8.40 1hgxB1 GLN 17 HA -0.00 0.12 0.41 -0.75 4.36 4.14 1hgxB1 GLN 17 HB2 0.05 0.20 0.28 -0.04 2.15 2.64 1hgxB1 GLN 17 HB3 0.04 -0.05 0.14 -0.04 2.02 2.11 1hgxB1 GLN 17 HG2 0.07 0.03 0.06 -0.04 2.40 2.52 1hgxB1 GLN 17 HG3 0.05 -0.04 -0.03 -0.04 2.39 2.34 1hgxB1 GLN 17 HE21 0.19 -0.01 0.01 -0.04 6.97 7.11 1hgxB1 GLN 17 HE22 0.12 0.03 0.20 -0.04 7.69 8.00 1hgxB1 ASP 18 H 0.03 0.07 -0.13 -0.55 8.40 7.81 1hgxB1 ASP 18 HA 0.04 0.12 0.42 -0.75 4.63 4.46 1hgxB1 ASP 18 HB2 0.04 -0.04 0.04 -0.04 2.71 2.71 1hgxB1 ASP 18 HB3 0.03 0.08 0.03 -0.04 2.70 2.81 1hgxB1 ASP 19 H 0.05 0.02 -0.27 -0.55 8.40 7.65 1hgxB1 ASP 19 HA 0.11 0.08 0.40 -0.75 4.63 4.47 1hgxB1 ASP 19 HB2 0.08 0.15 0.17 -0.04 2.71 3.07 1hgxB1 ASP 19 HB3 0.17 0.08 0.02 -0.04 2.70 2.92 1hgxB1 ILE 20 H 0.03 0.47 -0.17 -0.55 8.25 8.04 1hgxB1 ILE 20 HA 0.24 0.03 0.36 -0.75 4.18 4.05 1hgxB1 ILE 20 HB -0.11 0.09 0.13 -0.04 1.89 1.96 1hgxB1 ILE 20 HG12 -0.17 -0.02 -0.10 -0.04 1.49 1.16 1hgxB1 ILE 20 HG13 -0.07 0.06 -0.10 -0.04 1.21 1.06 1hgxB1 ILE 20 HG23 -0.51 -0.00 -0.13 -0.04 0.93 0.25 1hgxB1 ILE 20 HD13 -0.20 -0.01 -0.30 -0.04 0.88 0.33 1hgxB1 GLN 21 H 0.03 0.63 -0.01 -0.55 8.47 8.57 1hgxB1 GLN 21 HA 0.04 0.04 0.39 -0.75 4.36 4.07 1hgxB1 GLN 21 HB2 0.04 0.04 0.14 -0.04 2.15 2.32 1hgxB1 GLN 21 HB3 0.04 0.00 0.03 -0.04 2.02 2.05 1hgxB1 GLN 21 HG2 0.05 0.10 0.09 -0.04 2.40 2.60 1hgxB1 GLN 21 HG3 0.07 -0.02 0.02 -0.04 2.39 2.42 1hgxB1 GLN 21 HE21 0.19 0.02 -0.06 -0.04 6.97 7.08 1hgxB1 GLN 21 HE22 0.08 -0.02 -0.04 -0.04 7.69 7.67 1hgxB1 LYS 22 H 0.03 0.46 -0.23 -0.55 8.42 8.13 1hgxB1 LYS 22 HA -0.01 0.03 0.48 -0.75 4.32 4.06 1hgxB1 LYS 22 HB2 0.03 0.04 0.15 -0.04 1.87 2.05 1hgxB1 LYS 22 HB3 0.04 0.11 0.18 -0.04 1.79 2.08 1hgxB1 LYS 22 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.29 1hgxB1 LYS 22 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 1hgxB1 LYS 22 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1hgxB1 LYS 22 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 1hgxB1 LYS 22 HE2 0.06 0.08 0.03 -0.04 2.99 3.11 1hgxB1 LYS 22 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1hgxB1 ARG 23 H 0.03 0.55 -0.06 -0.55 8.46 8.42 1hgxB1 ARG 23 HA -0.10 0.02 0.48 -0.75 4.34 3.99 1hgxB1 ARG 23 HB2 -0.18 0.04 0.15 -0.04 1.90 1.87 1hgxB1 ARG 23 HB3 -0.16 0.06 0.15 -0.04 1.80 1.80 1hgxB1 ARG 23 HG2 -1.35 0.05 0.05 -0.04 1.67 0.38 1hgxB1 ARG 23 HG3 -0.36 -0.09 -0.08 -0.04 1.67 1.10 1hgxB1 ARG 23 HD2 -0.19 -0.11 0.16 -0.04 3.22 3.05 1hgxB1 ARG 23 HD3 -0.35 -0.02 0.11 -0.04 3.22 2.92 1hgxB1 ILE 24 H -0.00 0.59 -0.10 -0.55 8.25 8.19 1hgxB1 ILE 24 HA 0.07 -0.01 0.43 -0.75 4.18 3.91 1hgxB1 ILE 24 HB 0.02 0.08 0.11 -0.04 1.89 2.06 1hgxB1 ILE 24 HG12 0.39 -0.05 -0.03 -0.04 1.49 1.75 1hgxB1 ILE 24 HG13 0.15 0.07 0.03 -0.04 1.21 1.42 1hgxB1 ILE 24 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 1hgxB1 ILE 24 HD13 0.28 -0.03 -0.12 -0.04 0.88 0.97 1hgxB1 ARG 25 H -0.13 0.49 -0.20 -0.55 8.46 8.06 1hgxB1 ARG 25 HA -0.37 0.05 0.44 -0.75 4.34 3.71 1hgxB1 ARG 25 HB2 -0.11 0.15 0.23 -0.04 1.90 2.13 1hgxB1 ARG 25 HB3 -0.09 -0.04 -0.00 -0.04 1.80 1.62 1hgxB1 ARG 25 HG2 -0.11 -0.03 0.04 -0.04 1.67 1.53 1hgxB1 ARG 25 HG3 -0.59 -0.00 0.05 -0.04 1.67 1.08 1hgxB1 ARG 25 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1hgxB1 ARG 25 HD3 -0.10 0.14 0.02 -0.04 3.22 3.24 1hgxB1 GLU 26 H -0.06 0.45 -0.17 -0.55 8.60 8.27 1hgxB1 GLU 26 HA -0.02 0.01 0.44 -0.75 4.29 3.96 1hgxB1 GLU 26 HB2 -0.05 0.14 0.19 -0.04 2.09 2.34 1hgxB1 GLU 26 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.91 1hgxB1 GLU 26 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.27 1hgxB1 GLU 26 HG3 -0.03 0.36 0.15 -0.04 2.34 2.78 1hgxB1 LEU 27 H -0.03 0.60 -0.12 -0.55 8.37 8.27 1hgxB1 LEU 27 HA 0.03 0.01 0.44 -0.75 4.35 4.07 1hgxB1 LEU 27 HB2 0.03 0.13 0.13 -0.04 1.64 1.90 1hgxB1 LEU 27 HB3 0.03 -0.07 -0.09 -0.04 1.64 1.47 1hgxB1 LEU 27 HG -0.02 0.15 -0.00 -0.04 1.64 1.73 1hgxB1 LEU 27 HD13 0.21 -0.03 -0.16 -0.04 0.93 0.91 1hgxB1 LEU 27 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 1hgxB1 ALA 28 H -0.04 0.57 -0.21 -0.55 8.40 8.17 1hgxB1 ALA 28 HA -0.01 -0.03 0.32 -0.75 4.34 3.86 1hgxB1 ALA 28 HB3 -0.01 0.07 0.08 -0.04 1.41 1.50 1hgxB1 ALA 29 H -0.00 0.50 -0.21 -0.55 8.40 8.14 1hgxB1 ALA 29 HA 0.05 0.02 0.39 -0.75 4.34 4.05 1hgxB1 ALA 29 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1hgxB1 GLU 30 H 0.03 0.44 -0.22 -0.55 8.60 8.30 1hgxB1 GLU 30 HA 0.07 0.01 0.40 -0.75 4.29 4.02 1hgxB1 GLU 30 HB2 0.08 0.14 0.18 -0.04 2.09 2.45 1hgxB1 GLU 30 HB3 0.12 0.03 0.06 -0.04 1.99 2.15 1hgxB1 GLU 30 HG2 0.18 -0.03 0.04 -0.04 2.34 2.49 1hgxB1 GLU 30 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 1hgxB1 LEU 31 H -0.02 0.65 -0.11 -0.55 8.37 8.34 1hgxB1 LEU 31 HA -0.01 -0.01 0.34 -0.75 4.35 3.92 1hgxB1 LEU 31 HB2 0.04 0.14 0.07 -0.04 1.64 1.85 1hgxB1 LEU 31 HB3 0.15 -0.07 -0.09 -0.04 1.64 1.59 1hgxB1 LEU 31 HG -0.26 0.20 -0.04 -0.04 1.64 1.50 1hgxB1 LEU 31 HD13 -0.14 -0.02 -0.16 -0.04 0.93 0.56 1hgxB1 LEU 31 HD23 -0.70 -0.03 -0.12 -0.04 0.89 0.00 1hgxB1 THR 32 H 0.12 0.67 -0.18 -0.55 8.28 8.34 1hgxB1 THR 32 HA 0.14 -0.06 0.32 -0.75 4.39 4.04 1hgxB1 THR 32 HB 0.09 0.14 0.15 -0.04 4.32 4.66 1hgxB1 THR 32 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.19 1hgxB1 GLU 33 H 0.05 0.43 -0.33 -0.55 8.60 8.21 1hgxB1 GLU 33 HA -0.01 -0.02 0.30 -0.75 4.29 3.81 1hgxB1 GLU 33 HB2 0.04 0.10 0.17 -0.04 2.09 2.36 1hgxB1 GLU 33 HB3 0.07 0.10 0.09 -0.04 1.99 2.21 1hgxB1 GLU 33 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 1hgxB1 GLU 33 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.30 1hgxB1 PHE 34 H 0.10 0.29 -0.26 -0.55 8.34 7.92 1hgxB1 PHE 34 HA -0.19 0.14 0.74 -0.75 4.62 4.56 1hgxB1 PHE 34 HB2 -0.13 -0.02 0.02 -0.04 3.15 2.98 1hgxB1 PHE 34 HB3 -0.37 0.03 0.08 -0.04 3.06 2.76 1hgxB1 PHE 34 HD2 -1.19 0.00 -0.12 -0.04 7.28 5.93 1hgxB1 PHE 34 HE2 -0.23 -0.02 -0.10 -0.04 7.38 6.99 1hgxB1 PHE 34 HZ -0.07 -0.00 -0.08 -0.04 7.32 7.13 1hgxB1 TYR 35 H -0.00 0.71 0.08 -0.55 8.29 8.53 1hgxB1 TYR 35 HA -0.38 0.17 0.72 -0.75 4.56 4.31 1hgxB1 TYR 35 HB2 -0.04 0.09 -0.08 -0.04 3.06 3.00 1hgxB1 TYR 35 HB3 -0.07 -0.02 -0.05 -0.04 2.98 2.79 1hgxB1 TYR 35 HD2 0.05 0.05 -0.08 -0.04 7.15 7.13 1hgxB1 TYR 35 HE2 0.18 -0.04 -0.22 -0.04 6.85 6.73 1hgxB1 GLU 36 H -0.44 0.56 -0.07 -0.55 8.60 8.11 1hgxB1 GLU 36 HA -1.71 -0.01 0.27 -0.75 4.29 2.09 1hgxB1 GLU 36 HB2 -0.31 0.24 0.16 -0.04 2.09 2.14 1hgxB1 GLU 36 HB3 -0.25 -0.02 0.05 -0.04 1.99 1.72 1hgxB1 GLU 36 HG2 -0.14 -0.02 -0.16 -0.04 2.34 1.98 1hgxB1 GLU 36 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.20 1hgxB1 ASP 37 H -0.30 0.16 -0.34 -0.55 8.40 7.38 1hgxB1 ASP 37 HA -0.13 0.11 0.61 -0.75 4.63 4.47 1hgxB1 ASP 37 HB2 -0.13 -0.02 0.12 -0.04 2.71 2.64 1hgxB1 ASP 37 HB3 -0.14 -0.03 0.02 -0.04 2.70 2.51 1hgxB1 LYS 38 H -0.22 0.64 -0.26 -0.55 8.42 8.02 1hgxB1 LYS 38 HA -0.08 0.26 1.05 -0.75 4.32 4.78 1hgxB1 LYS 38 HB2 -0.11 0.03 0.04 -0.04 1.87 1.80 1hgxB1 LYS 38 HB3 -0.22 -0.07 0.08 -0.04 1.79 1.54 1hgxB1 LYS 38 HG2 -0.50 0.01 -0.15 -0.04 1.46 0.78 1hgxB1 LYS 38 HG3 -0.50 -0.02 -0.10 -0.04 1.46 0.79 1hgxB1 LYS 38 HD2 -1.15 0.04 -0.07 -0.04 1.69 0.46 1hgxB1 LYS 38 HD3 -1.60 -0.08 -0.05 -0.04 1.68 -0.10 1hgxB1 LYS 38 HE2 -1.26 -0.07 -0.04 -0.04 2.99 1.57 1hgxB1 LYS 38 HE3 -0.74 -0.04 -0.04 -0.04 2.99 2.13 1hgxB1 ASN 39 H 0.00 0.19 -0.08 -0.55 8.53 8.10 1hgxB1 ASN 39 HA 0.10 0.27 0.31 -0.75 4.76 4.69 1hgxB1 ASN 39 HB2 0.04 -0.04 -0.05 -0.04 2.88 2.80 1hgxB1 ASN 39 HB3 0.05 0.07 -0.16 -0.04 2.79 2.71 1hgxB1 ASN 39 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.93 1hgxB1 ASN 39 HD22 0.03 0.01 0.01 -0.04 7.74 7.76 1hgxB1 PRO 40 HA 0.13 0.21 0.52 -0.51 4.44 4.79 1hgxB1 PRO 40 HB2 -0.14 -0.01 -0.22 -0.04 2.28 1.87 1hgxB1 PRO 40 HB3 0.18 -0.03 -0.10 -0.04 2.02 2.04 1hgxB1 PRO 40 HG2 0.05 -0.08 -0.12 -0.04 2.03 1.83 1hgxB1 PRO 40 HG3 0.05 -0.01 -0.12 -0.04 2.03 1.90 1hgxB1 PRO 40 HD2 0.21 0.26 0.17 -0.04 3.68 4.28 1hgxB1 PRO 40 HD3 0.12 0.13 -0.05 -0.04 3.65 3.80 1hgxB1 VAL 41 H 0.04 0.63 0.37 -0.55 8.24 8.72 1hgxB1 VAL 41 HA -0.01 0.28 0.86 -0.75 4.13 4.51 1hgxB1 VAL 41 HB 0.01 -0.10 0.18 -0.04 2.12 2.17 1hgxB1 VAL 41 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 1hgxB1 VAL 41 HG23 0.01 0.02 -0.03 -0.04 0.95 0.92 1hgxB1 MET 42 H -0.03 0.50 0.00 -0.55 8.47 8.39 1hgxB1 MET 42 HA -0.05 0.14 0.81 -0.75 4.52 4.66 1hgxB1 MET 42 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 1hgxB1 MET 42 HB3 0.01 -0.02 -0.07 -0.04 2.03 1.90 1hgxB1 MET 42 HG2 -0.08 0.02 -0.36 -0.04 2.63 2.17 1hgxB1 MET 42 HG3 -0.13 0.02 -0.17 -0.04 2.56 2.24 1hgxB1 MET 42 HE3 -0.21 -0.01 -0.16 -0.04 2.10 1.69 1hgxB1 ILE 43 H -0.03 0.75 0.27 -0.55 8.25 8.69 1hgxB1 ILE 43 HA -0.21 0.15 0.61 -0.75 4.18 3.97 1hgxB1 ILE 43 HB -0.04 -0.06 0.13 -0.04 1.89 1.89 1hgxB1 ILE 43 HG12 -0.07 -0.04 -0.19 -0.04 1.49 1.16 1hgxB1 ILE 43 HG13 -0.04 0.11 -0.15 -0.04 1.21 1.10 1hgxB1 ILE 43 HG23 -0.08 -0.03 -0.37 -0.04 0.93 0.40 1hgxB1 ILE 43 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.69 1hgxB1 CYS 44 H -0.53 0.66 0.41 -0.55 8.50 8.49 1hgxB1 CYS 44 HA -0.33 0.15 0.85 -0.75 4.58 4.49 1hgxB1 CYS 44 HB2 -2.32 0.06 0.03 -0.04 2.97 0.70 1hgxB1 CYS 44 HB3 -0.65 0.04 0.22 -0.04 2.97 2.54 1hgxB1 VAL 45 H -0.05 0.54 0.27 -0.55 8.24 8.45 1hgxB1 VAL 45 HA -0.02 0.17 0.84 -0.75 4.13 4.37 1hgxB1 VAL 45 HB 0.02 -0.15 0.32 -0.04 2.12 2.27 1hgxB1 VAL 45 HG13 0.01 0.00 -0.02 -0.04 0.97 0.93 1hgxB1 VAL 45 HG23 0.01 0.05 -0.04 -0.04 0.95 0.93 1hgxB1 LEU 46 H 0.01 0.52 0.37 -0.55 8.37 8.73 1hgxB1 LEU 46 HA 0.00 -0.04 0.51 -0.75 4.35 4.07 1hgxB1 LEU 46 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 1hgxB1 LEU 46 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 1hgxB1 LEU 46 HG 0.10 0.07 0.06 -0.04 1.64 1.83 1hgxB1 LEU 46 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 1hgxB1 LEU 46 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1hgxB1 THR 47 H -0.00 0.08 0.20 -0.55 8.28 8.01 1hgxB1 THR 47 HA -0.00 0.05 0.44 -0.75 4.39 4.12 1hgxB1 THR 47 HB -0.00 0.04 0.10 -0.04 4.32 4.42 1hgxB1 THR 47 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 1hgxB1 GLY 48 H -0.01 0.12 0.04 -0.55 8.43 8.04 1hgxB1 GLY 48 HA2 -0.08 0.14 0.41 -0.51 4.01 3.96 1hgxB1 GLY 48 HA3 -0.04 0.01 0.37 -0.51 4.01 3.84 1hgxB1 ALA 49 H 0.01 0.49 0.00 -0.55 8.40 8.35 1hgxB1 ALA 49 HA 0.07 0.09 0.47 -0.75 4.34 4.23 1hgxB1 ALA 49 HB3 0.10 -0.02 -0.00 -0.04 1.41 1.44 1hgxB1 VAL 50 H 0.05 0.31 -0.42 -0.55 8.24 7.64 1hgxB1 VAL 50 HA 0.14 0.02 0.16 -0.75 4.13 3.69 1hgxB1 VAL 50 HB 0.15 0.05 0.07 -0.04 2.12 2.34 1hgxB1 VAL 50 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 1hgxB1 VAL 50 HG23 0.03 0.03 0.01 -0.04 0.95 0.99 1hgxB1 PHE 51 H 0.28 0.21 -0.10 -0.55 8.34 8.18 1hgxB1 PHE 51 HA -0.07 0.07 0.39 -0.75 4.62 4.26 1hgxB1 PHE 51 HB2 -0.37 0.04 0.07 -0.04 3.15 2.85 1hgxB1 PHE 51 HB3 -0.76 0.06 -0.14 -0.04 3.06 2.18 1hgxB1 PHE 51 HD2 -0.27 -0.03 -0.07 -0.04 7.28 6.87 1hgxB1 PHE 51 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.29 1hgxB1 PHE 51 HZ -0.01 -0.03 -0.13 -0.04 7.32 7.10 1hgxB1 PHE 52 H 0.24 0.15 -0.13 -0.55 8.34 8.04 1hgxB1 PHE 52 HA 0.28 0.06 0.37 -0.75 4.62 4.57 1hgxB1 PHE 52 HB2 0.17 0.00 0.11 -0.04 3.15 3.39 1hgxB1 PHE 52 HB3 0.11 0.10 0.10 -0.04 3.06 3.34 1hgxB1 PHE 52 HD2 0.18 0.01 -0.04 -0.04 7.28 7.38 1hgxB1 PHE 52 HE2 0.08 0.03 -0.22 -0.04 7.38 7.23 1hgxB1 PHE 52 HZ 0.05 0.03 -0.28 -0.04 7.32 7.09 1hgxB1 TYR 53 H 0.26 0.63 -0.12 -0.55 8.29 8.50 1hgxB1 TYR 53 HA -0.26 0.03 0.31 -0.75 4.56 3.88 1hgxB1 TYR 53 HB2 -0.01 -0.02 -0.09 -0.04 3.06 2.91 1hgxB1 TYR 53 HB3 0.01 0.06 0.02 -0.04 2.98 3.03 1hgxB1 TYR 53 HD2 -0.04 -0.01 -0.13 -0.04 7.15 6.93 1hgxB1 TYR 53 HE2 -0.07 0.01 -0.20 -0.04 6.85 6.55 1hgxB1 THR 54 H 0.11 0.57 -0.12 -0.55 8.28 8.29 1hgxB1 THR 54 HA -0.14 0.04 0.35 -0.75 4.39 3.89 1hgxB1 THR 54 HB -0.06 -0.02 0.02 -0.04 4.32 4.22 1hgxB1 THR 54 HG23 0.07 0.08 0.05 -0.04 1.22 1.38 1hgxB1 ASP 55 H 0.05 0.44 -0.23 -0.55 8.40 8.11 1hgxB1 ASP 55 HA 0.03 0.03 0.45 -0.75 4.63 4.39 1hgxB1 ASP 55 HB2 0.29 0.10 0.14 -0.04 2.71 3.20 1hgxB1 ASP 55 HB3 0.25 -0.04 -0.04 -0.04 2.70 2.83 1hgxB1 LEU 56 H -0.13 0.46 -0.29 -0.55 8.37 7.87 1hgxB1 LEU 56 HA 0.02 0.05 0.44 -0.75 4.35 4.11 1hgxB1 LEU 56 HB2 -0.39 0.17 0.17 -0.04 1.64 1.54 1hgxB1 LEU 56 HB3 -0.28 -0.03 -0.11 -0.04 1.64 1.18 1hgxB1 LEU 56 HG -0.63 0.00 -0.06 -0.04 1.64 0.91 1hgxB1 LEU 56 HD13 -0.52 -0.03 -0.15 -0.04 0.93 0.19 1hgxB1 LEU 56 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 1hgxB1 LEU 57 H -0.31 0.56 -0.02 -0.55 8.37 8.06 1hgxB1 LEU 57 HA -0.30 0.01 0.34 -0.75 4.35 3.65 1hgxB1 LEU 57 HB2 -0.36 0.04 0.15 -0.04 1.64 1.43 1hgxB1 LEU 57 HB3 -0.25 0.00 0.01 -0.04 1.64 1.37 1hgxB1 LEU 57 HG -0.35 0.03 0.03 -0.04 1.64 1.32 1hgxB1 LEU 57 HD13 -0.75 0.00 -0.07 -0.04 0.93 0.07 1hgxB1 LEU 57 HD23 -0.35 -0.02 -0.04 -0.04 0.89 0.44 1hgxB1 LYS 58 H -0.19 0.28 -0.71 -0.55 8.42 7.25 1hgxB1 LYS 58 HA -0.23 0.04 0.39 -0.75 4.32 3.77 1hgxB1 LYS 58 HB2 -0.41 0.18 0.04 -0.04 1.87 1.64 1hgxB1 LYS 58 HB3 -0.38 -0.08 0.08 -0.04 1.79 1.37 1hgxB1 LYS 58 HG2 -0.15 -0.07 -0.00 -0.04 1.46 1.20 1hgxB1 LYS 58 HG3 -0.14 0.45 0.07 -0.04 1.46 1.80 1hgxB1 LYS 58 HD2 -0.07 -0.02 -0.00 -0.04 1.69 1.56 1hgxB1 LYS 58 HD3 -0.11 -0.05 -0.01 -0.04 1.68 1.48 1hgxB1 LYS 58 HE2 -0.08 -0.02 -0.05 -0.04 2.99 2.80 1hgxB1 LYS 58 HE3 -0.07 -0.01 -0.18 -0.04 2.99 2.68 1hgxB1 HIS 59 H -0.14 0.58 -0.40 -0.55 8.41 7.91 1hgxB1 HIS 59 HA -0.06 0.17 0.90 -0.75 4.63 4.88 1hgxB1 HIS 59 HB2 -0.06 0.06 0.04 -0.04 3.26 3.26 1hgxB1 HIS 59 HB3 -0.03 -0.08 0.13 -0.04 3.20 3.18 1hgxB1 HIS 59 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1hgxB1 HIS 59 HE1 0.02 -0.09 -0.03 -0.04 7.75 7.61 1hgxB1 LEU 60 H -0.19 0.30 -0.19 -0.55 8.37 7.74 1hgxB1 LEU 60 HA -0.19 0.08 0.76 -0.75 4.35 4.25 1hgxB1 LEU 60 HB2 -0.38 0.03 0.12 -0.04 1.64 1.37 1hgxB1 LEU 60 HB3 -0.98 0.01 0.00 -0.04 1.64 0.63 1hgxB1 LEU 60 HG -0.31 -0.01 -0.14 -0.04 1.64 1.13 1hgxB1 LEU 60 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 1hgxB1 LEU 60 HD23 -0.23 -0.01 -0.23 -0.04 0.89 0.38 1hgxB1 ASP 61 H -0.04 0.22 0.00 -0.55 8.40 8.04 1hgxB1 ASP 61 HA -0.10 0.16 0.58 -0.75 4.63 4.51 1hgxB1 ASP 61 HB2 -0.01 0.03 -0.01 -0.04 2.71 2.69 1hgxB1 ASP 61 HB3 0.06 -0.01 0.16 -0.04 2.70 2.87 1hgxB1 PHE 62 H -0.44 0.51 -0.29 -0.55 8.34 7.57 1hgxB1 PHE 62 HA -0.02 0.06 0.49 -0.75 4.62 4.39 1hgxB1 PHE 62 HB2 -0.01 0.12 0.17 -0.04 3.15 3.39 1hgxB1 PHE 62 HB3 -0.01 0.07 -0.02 -0.04 3.06 3.05 1hgxB1 PHE 62 HD2 -0.01 0.15 -0.36 -0.04 7.28 7.02 1hgxB1 PHE 62 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 1hgxB1 PHE 62 HZ 0.01 -0.04 -0.28 -0.04 7.32 6.97 1hgxB1 GLN 63 H 0.18 0.13 0.15 -0.55 8.47 8.38 1hgxB1 GLN 63 HA 0.03 0.04 0.54 -0.75 4.36 4.21 1hgxB1 GLN 63 HB2 0.05 -0.03 0.14 -0.04 2.15 2.27 1hgxB1 GLN 63 HB3 0.09 0.01 0.15 -0.04 2.02 2.22 1hgxB1 GLN 63 HG2 0.04 0.05 -0.22 -0.04 2.40 2.23 1hgxB1 GLN 63 HG3 0.02 -0.01 0.03 -0.04 2.39 2.40 1hgxB1 GLN 63 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 1hgxB1 GLN 63 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 1hgxB1 LEU 64 H -0.00 0.28 0.28 -0.55 8.37 8.38 1hgxB1 LEU 64 HA 0.08 0.17 0.56 -0.75 4.35 4.40 1hgxB1 LEU 64 HB2 -0.02 -0.02 -0.06 -0.04 1.64 1.50 1hgxB1 LEU 64 HB3 0.10 0.07 -0.25 -0.04 1.64 1.52 1hgxB1 LEU 64 HG -0.15 0.01 0.03 -0.04 1.64 1.49 1hgxB1 LEU 64 HD13 -0.13 -0.03 -0.25 -0.04 0.93 0.47 1hgxB1 LEU 64 HD23 -0.46 0.00 -0.13 -0.04 0.89 0.26 1hgxB1 GLU 65 H 0.01 0.78 0.22 -0.55 8.60 9.06 1hgxB1 GLU 65 HA -0.00 0.19 1.00 -0.75 4.29 4.72 1hgxB1 GLU 65 HB2 0.01 0.00 -0.05 -0.04 2.09 2.01 1hgxB1 GLU 65 HB3 0.01 0.00 0.16 -0.04 1.99 2.11 1hgxB1 GLU 65 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.17 1hgxB1 GLU 65 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 1hgxB1 PRO 66 HA -0.04 0.21 0.63 -0.51 4.44 4.74 1hgxB1 PRO 66 HB2 0.06 -0.03 0.03 -0.04 2.28 2.30 1hgxB1 PRO 66 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 1hgxB1 PRO 66 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 1hgxB1 PRO 66 HG3 -0.01 0.05 -0.00 -0.04 2.03 2.03 1hgxB1 PRO 66 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1hgxB1 PRO 66 HD3 -0.01 0.37 0.24 -0.04 3.65 4.21 1hgxB1 ASP 67 H -0.43 0.53 0.37 -0.55 8.40 8.32 1hgxB1 ASP 67 HA -0.12 0.08 0.45 -0.75 4.63 4.28 1hgxB1 ASP 67 HB2 -0.08 0.13 -0.26 -0.04 2.71 2.46 1hgxB1 ASP 67 HB3 -0.12 -0.04 -0.09 -0.04 2.70 2.41 1hgxB1 TYR 68 H 0.04 0.24 0.23 -0.55 8.29 8.25 1hgxB1 TYR 68 HA -0.12 0.23 1.04 -0.75 4.56 4.96 1hgxB1 TYR 68 HB2 -0.05 0.01 0.03 -0.04 3.06 3.01 1hgxB1 TYR 68 HB3 -0.08 -0.01 0.11 -0.04 2.98 2.95 1hgxB1 TYR 68 HD2 -0.12 -0.01 -0.05 -0.04 7.15 6.93 1hgxB1 TYR 68 HE2 -0.09 0.01 -0.10 -0.04 6.85 6.63 1hgxB1 ILE 69 H 0.03 0.45 0.37 -0.55 8.25 8.55 1hgxB1 ILE 69 HA 0.02 0.36 0.71 -0.75 4.18 4.51 1hgxB1 ILE 69 HB -0.01 -0.00 -0.26 -0.04 1.89 1.57 1hgxB1 ILE 69 HG12 -0.00 -0.11 -0.10 -0.04 1.49 1.24 1hgxB1 ILE 69 HG13 0.00 0.38 0.22 -0.04 1.21 1.77 1hgxB1 ILE 69 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1hgxB1 ILE 69 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1hgxB1 ILE 70 H 0.01 0.59 0.24 -0.55 8.25 8.54 1hgxB1 ILE 70 HA 0.01 0.20 0.85 -0.75 4.18 4.48 1hgxB1 ILE 70 HB 0.00 -0.11 0.19 -0.04 1.89 1.93 1hgxB1 ILE 70 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 1hgxB1 ILE 70 HG13 0.01 -0.04 -0.42 -0.04 1.21 0.72 1hgxB1 ILE 70 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 1hgxB1 ILE 70 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 1hgxB1 CYS 71 H 0.00 0.33 0.09 -0.55 8.50 8.37 1hgxB1 CYS 71 HA -0.00 0.15 0.26 -0.75 4.58 4.23 1hgxB1 CYS 71 HB2 -0.00 0.07 -0.43 -0.04 2.97 2.57 1hgxB1 CYS 71 HB3 -0.00 0.12 0.14 -0.04 2.97 3.19 1hgxB1 ILE 85 HA -0.00 -0.17 0.75 -0.75 4.18 4.00 1hgxB1 SER 86 H -0.00 0.26 -0.04 -0.55 8.46 8.14 1hgxB1 SER 86 HA -0.00 0.09 0.49 -0.75 4.49 4.31 1hgxB1 LYS 87 H 0.00 0.25 0.14 -0.55 8.42 8.26 1hgxB1 LYS 87 HA 0.00 0.18 0.86 -0.75 4.32 4.60 1hgxB1 ASP 88 H 0.00 0.16 0.05 -0.55 8.40 8.06 1hgxB1 ASP 88 HA 0.00 0.07 0.64 -0.75 4.63 4.59 1hgxB1 ASP 88 HB2 0.00 0.05 0.02 -0.04 2.71 2.74 1hgxB1 ASP 88 HB3 0.00 0.07 -0.01 -0.04 2.70 2.72 1hgxB1 LEU 89 H 0.00 0.11 0.14 -0.55 8.37 8.07 1hgxB1 LEU 89 HA 0.01 0.13 0.65 -0.75 4.35 4.39 1hgxB1 LEU 89 HB2 -0.00 0.09 0.12 -0.04 1.64 1.80 1hgxB1 LEU 89 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 1hgxB1 LEU 89 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 1hgxB1 LEU 89 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1hgxB1 LEU 89 HD23 -0.03 0.04 -0.16 -0.04 0.89 0.71 1hgxB1 LYS 90 H 0.02 0.09 0.23 -0.55 8.42 8.20 1hgxB1 LYS 90 HA 0.01 0.13 0.55 -0.75 4.32 4.26 1hgxB1 THR 91 H 0.00 -0.04 -0.13 -0.55 8.28 7.57 1hgxB1 THR 91 HA 0.00 0.17 0.72 -0.75 4.39 4.53 1hgxB1 THR 91 HB -0.01 -0.07 -0.09 -0.04 4.32 4.11 1hgxB1 THR 91 HG23 0.00 0.08 -0.16 -0.04 1.22 1.09 1hgxB1 ASN 92 H 0.00 0.18 0.11 -0.55 8.53 8.28 1hgxB1 ASN 92 HA -0.00 0.08 0.65 -0.75 4.76 4.74 1hgxB1 ASN 92 HB2 -0.00 0.02 0.11 -0.04 2.88 2.97 1hgxB1 ASN 92 HB3 -0.00 0.03 0.20 -0.04 2.79 2.97 1hgxB1 ASN 92 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1hgxB1 ASN 92 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1hgxB1 ILE 93 H -0.01 0.18 0.07 -0.55 8.25 7.94 1hgxB1 ILE 93 HA -0.00 0.21 0.69 -0.75 4.18 4.32 1hgxB1 ILE 93 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 1hgxB1 ILE 93 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.47 1hgxB1 ILE 93 HG13 -0.01 0.11 -0.22 -0.04 1.21 1.06 1hgxB1 ILE 93 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.78 1hgxB1 ILE 93 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.80 1hgxB1 GLU 94 H -0.01 -0.03 -0.31 -0.55 8.60 7.70 1hgxB1 GLU 94 HA -0.02 0.27 0.25 -0.75 4.29 4.04 1hgxB1 GLU 94 HB2 -0.01 0.07 0.12 -0.04 2.09 2.24 1hgxB1 GLU 94 HB3 -0.01 -0.10 0.09 -0.04 1.99 1.92 1hgxB1 GLU 94 HG2 -0.01 -0.04 -0.23 -0.04 2.34 2.02 1hgxB1 GLU 94 HG3 -0.01 0.14 0.06 -0.04 2.34 2.49 1hgxB1 GLY 95 H -0.04 0.64 0.44 -0.55 8.43 8.93 1hgxB1 GLY 95 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 1hgxB1 GLY 95 HA3 -0.04 0.05 0.49 -0.51 4.01 3.99 1hgxB1 ARG 96 H -0.05 0.54 -0.25 -0.55 8.46 8.15 1hgxB1 ARG 96 HA -0.07 0.23 0.85 -0.75 4.34 4.59 1hgxB1 ARG 96 HB2 -0.01 0.03 0.02 -0.04 1.90 1.90 1hgxB1 ARG 96 HB3 0.02 0.02 0.03 -0.04 1.80 1.82 1hgxB1 ARG 96 HG2 -0.01 0.12 -0.35 -0.04 1.67 1.38 1hgxB1 ARG 96 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.59 1hgxB1 ARG 96 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.16 1hgxB1 ARG 96 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.08 1hgxB1 HIS 97 H 0.08 0.31 0.15 -0.55 8.41 8.41 1hgxB1 HIS 97 HA 0.15 0.03 0.75 -0.75 4.63 4.80 1hgxB1 HIS 97 HB2 0.14 0.10 0.10 -0.04 3.26 3.56 1hgxB1 HIS 97 HB3 0.33 -0.03 -0.03 -0.04 3.20 3.43 1hgxB1 HIS 97 HD2 0.00 0.18 0.06 -0.04 6.97 7.16 1hgxB1 HIS 97 HE1 0.01 0.02 -0.12 -0.04 7.75 7.61 1hgxB1 VAL 98 H 0.19 0.66 0.24 -0.55 8.24 8.78 1hgxB1 VAL 98 HA 0.07 0.24 1.15 -0.75 4.13 4.83 1hgxB1 VAL 98 HB 0.07 0.05 0.17 -0.04 2.12 2.37 1hgxB1 VAL 98 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1hgxB1 VAL 98 HG23 0.03 0.02 -0.20 -0.04 0.95 0.75 1hgxB1 LEU 99 H -0.02 0.70 0.33 -0.55 8.37 8.83 1hgxB1 LEU 99 HA 0.10 0.19 0.98 -0.75 4.35 4.87 1hgxB1 LEU 99 HB2 -0.36 0.02 -0.18 -0.04 1.64 1.08 1hgxB1 LEU 99 HB3 -0.18 -0.03 0.04 -0.04 1.64 1.43 1hgxB1 LEU 99 HG 0.01 0.00 -0.41 -0.04 1.64 1.20 1hgxB1 LEU 99 HD13 0.23 0.03 -0.28 -0.04 0.93 0.87 1hgxB1 LEU 99 HD23 -0.21 -0.01 -0.19 -0.04 0.89 0.45 1hgxB1 VAL 100 H 0.08 0.70 0.35 -0.55 8.24 8.82 1hgxB1 VAL 100 HA 0.02 0.15 0.89 -0.75 4.13 4.44 1hgxB1 VAL 100 HB 0.06 -0.06 0.15 -0.04 2.12 2.23 1hgxB1 VAL 100 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1hgxB1 VAL 100 HG23 0.03 0.02 -0.11 -0.04 0.95 0.86 1hgxB1 VAL 101 H 0.03 0.85 0.34 -0.55 8.24 8.90 1hgxB1 VAL 101 HA 0.15 0.32 1.01 -0.75 4.13 4.85 1hgxB1 VAL 101 HB 0.12 -0.05 0.13 -0.04 2.12 2.28 1hgxB1 VAL 101 HG13 0.10 -0.02 -0.14 -0.04 0.97 0.87 1hgxB1 VAL 101 HG23 0.07 0.03 -0.23 -0.04 0.95 0.78 1hgxB1 GLU 102 H 0.23 0.79 0.43 -0.55 8.60 9.51 1hgxB1 GLU 102 HA 0.11 0.08 0.93 -0.75 4.29 4.66 1hgxB1 GLU 102 HB2 0.09 0.04 -0.16 -0.04 2.09 2.02 1hgxB1 GLU 102 HB3 0.12 0.06 -0.04 -0.04 1.99 2.10 1hgxB1 GLU 102 HG2 0.08 0.01 -0.10 -0.04 2.34 2.28 1hgxB1 GLU 102 HG3 0.10 -0.16 -0.11 -0.04 2.34 2.13 1hgxB1 ASP 103 H 0.09 0.11 0.18 -0.55 8.40 8.23 1hgxB1 ASP 103 HA 0.07 0.14 0.83 -0.75 4.63 4.91 1hgxB1 ASP 103 HB2 -0.27 0.09 -0.01 -0.04 2.71 2.48 1hgxB1 ASP 103 HB3 -0.07 0.06 -0.28 -0.04 2.70 2.37 1hgxB1 ILE 104 H 0.12 0.16 0.14 -0.55 8.25 8.13 1hgxB1 ILE 104 HA 0.12 0.45 0.73 -0.75 4.18 4.73 1hgxB1 ILE 104 HB 0.34 0.11 -0.29 -0.04 1.89 2.00 1hgxB1 ILE 104 HG12 0.02 -0.06 -0.30 -0.04 1.49 1.11 1hgxB1 ILE 104 HG13 0.04 0.03 -0.18 -0.04 1.21 1.06 1hgxB1 ILE 104 HG23 0.17 -0.03 -0.09 -0.04 0.93 0.93 1hgxB1 ILE 104 HD13 -0.17 0.01 -0.11 -0.04 0.88 0.57 1hgxB1 ILE 105 H 0.06 0.48 0.25 -0.55 8.25 8.49 1hgxB1 ILE 105 HA 0.06 0.02 0.89 -0.75 4.18 4.39 1hgxB1 ILE 105 HB 0.05 0.08 0.18 -0.04 1.89 2.16 1hgxB1 ILE 105 HG12 0.07 -0.07 -0.04 -0.04 1.49 1.40 1hgxB1 ILE 105 HG13 0.08 -0.03 -0.28 -0.04 1.21 0.94 1hgxB1 ILE 105 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 1hgxB1 ILE 105 HD13 0.07 0.03 -0.11 -0.04 0.88 0.82 1hgxB1 ASP 106 H 0.04 -0.04 0.09 -0.55 8.40 7.94 1hgxB1 ASP 106 HA 0.01 0.28 0.93 -0.75 4.63 5.09 1hgxB1 ASP 106 HB2 0.00 0.05 0.02 -0.04 2.71 2.74 1hgxB1 ASP 106 HB3 0.02 -0.24 0.26 -0.04 2.70 2.70 1hgxB1 THR 107 H 0.05 0.06 0.22 -0.55 8.28 8.06 1hgxB1 THR 107 HA 0.05 0.26 0.67 -0.75 4.39 4.61 1hgxB1 THR 107 HB 0.11 0.06 0.16 -0.04 4.32 4.61 1hgxB1 THR 107 HG23 0.04 0.04 0.07 -0.04 1.22 1.34 1hgxB1 GLY 108 H 0.08 -0.10 0.01 -0.55 8.43 7.87 1hgxB1 GLY 108 HA2 0.08 -0.00 0.24 -0.51 4.01 3.82 1hgxB1 GLY 108 HA3 0.15 0.37 0.66 -0.51 4.01 4.67 1hgxB1 LEU 109 H 0.07 0.02 -0.08 -0.55 8.37 7.83 1hgxB1 LEU 109 HA -0.69 0.18 0.26 -0.75 4.35 3.34 1hgxB1 LEU 109 HB2 -0.01 0.06 0.05 -0.04 1.64 1.71 1hgxB1 LEU 109 HB3 -0.02 -0.09 0.13 -0.04 1.64 1.62 1hgxB1 LEU 109 HG -0.10 0.01 -0.26 -0.04 1.64 1.25 1hgxB1 LEU 109 HD13 -0.36 0.02 -0.01 -0.04 0.93 0.55 1hgxB1 LEU 109 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1hgxB1 THR 110 H -0.01 0.02 -0.01 -0.55 8.28 7.73 1hgxB1 THR 110 HA -0.02 0.15 0.40 -0.75 4.39 4.17 1hgxB1 THR 110 HB 0.01 0.10 0.04 -0.04 4.32 4.43 1hgxB1 THR 110 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1hgxB1 MET 111 H 0.03 -0.01 -0.23 -0.55 8.47 7.71 1hgxB1 MET 111 HA 0.03 0.07 0.33 -0.75 4.52 4.19 1hgxB1 MET 111 HB2 0.05 -0.08 0.04 -0.04 2.15 2.13 1hgxB1 MET 111 HB3 0.07 0.09 0.01 -0.04 2.03 2.15 1hgxB1 MET 111 HG2 0.07 0.04 -0.09 -0.04 2.63 2.60 1hgxB1 MET 111 HG3 0.06 0.07 -0.15 -0.04 2.56 2.51 1hgxB1 MET 111 HE3 0.05 -0.02 -0.10 -0.04 2.10 1.99 1hgxB1 TYR 112 H 0.09 0.50 -0.21 -0.55 8.29 8.12 1hgxB1 TYR 112 HA -0.01 0.05 0.31 -0.75 4.56 4.16 1hgxB1 TYR 112 HB2 -0.04 -0.00 0.01 -0.04 3.06 2.98 1hgxB1 TYR 112 HB3 -0.33 0.09 0.14 -0.04 2.98 2.83 1hgxB1 TYR 112 HD2 -0.13 0.01 -0.10 -0.04 7.15 6.89 1hgxB1 TYR 112 HE2 0.05 0.02 -0.05 -0.04 6.85 6.83 1hgxB1 GLN 113 H -0.02 0.45 -0.15 -0.55 8.47 8.20 1hgxB1 GLN 113 HA -0.25 0.07 0.50 -0.75 4.36 3.93 1hgxB1 GLN 113 HB2 -0.05 0.04 0.10 -0.04 2.15 2.20 1hgxB1 GLN 113 HB3 -0.06 -0.00 0.04 -0.04 2.02 1.96 1hgxB1 GLN 113 HG2 -0.02 -0.00 -0.00 -0.04 2.40 2.33 1hgxB1 GLN 113 HG3 -0.01 0.16 0.09 -0.04 2.39 2.58 1hgxB1 GLN 113 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.82 1hgxB1 GLN 113 HE22 -0.04 0.01 -0.09 -0.04 7.69 7.54 1hgxB1 LEU 114 H -0.04 0.44 -0.19 -0.55 8.37 8.04 1hgxB1 LEU 114 HA -0.03 0.03 0.39 -0.75 4.35 3.98 1hgxB1 LEU 114 HB2 -0.01 0.15 0.13 -0.04 1.64 1.88 1hgxB1 LEU 114 HB3 -0.00 0.04 0.03 -0.04 1.64 1.67 1hgxB1 LEU 114 HG -0.00 -0.04 -0.04 -0.04 1.64 1.51 1hgxB1 LEU 114 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1hgxB1 LEU 114 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1hgxB1 LEU 115 H -0.04 0.73 -0.04 -0.55 8.37 8.48 1hgxB1 LEU 115 HA -0.02 0.01 0.35 -0.75 4.35 3.94 1hgxB1 LEU 115 HB2 -0.04 0.09 0.08 -0.04 1.64 1.73 1hgxB1 LEU 115 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.56 1hgxB1 LEU 115 HG 0.02 0.04 0.03 -0.04 1.64 1.69 1hgxB1 LEU 115 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1hgxB1 LEU 115 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1hgxB1 ASN 116 H -0.17 0.38 -0.30 -0.55 8.53 7.89 1hgxB1 ASN 116 HA -0.11 0.03 0.38 -0.75 4.76 4.31 1hgxB1 ASN 116 HB2 -0.23 0.05 0.16 -0.04 2.88 2.82 1hgxB1 ASN 116 HB3 -0.16 -0.03 0.01 -0.04 2.79 2.57 1hgxB1 ASN 116 HD21 -1.31 -0.07 -0.05 -0.04 7.03 5.56 1hgxB1 ASN 116 HD22 -0.55 -0.06 -0.03 -0.04 7.74 7.07 1hgxB1 ASN 117 H -0.08 0.48 -0.19 -0.55 8.53 8.19 1hgxB1 ASN 117 HA -0.04 0.01 0.37 -0.75 4.76 4.35 1hgxB1 ASN 117 HB2 -0.04 0.02 0.14 -0.04 2.88 2.95 1hgxB1 ASN 117 HB3 -0.04 0.08 0.23 -0.04 2.79 3.03 1hgxB1 ASN 117 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 1hgxB1 ASN 117 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1hgxB1 LEU 118 H -0.03 0.63 0.01 -0.55 8.37 8.44 1hgxB1 LEU 118 HA -0.01 -0.01 0.31 -0.75 4.35 3.88 1hgxB1 LEU 118 HB2 -0.01 0.12 0.09 -0.04 1.64 1.80 1hgxB1 LEU 118 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.52 1hgxB1 LEU 118 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 1hgxB1 LEU 118 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1hgxB1 LEU 118 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 1hgxB1 GLN 119 H -0.03 0.59 -0.34 -0.55 8.47 8.15 1hgxB1 GLN 119 HA -0.00 0.02 0.37 -0.75 4.36 4.00 1hgxB1 GLN 119 HB2 -0.02 0.07 0.11 -0.04 2.15 2.27 1hgxB1 GLN 119 HB3 -0.03 0.07 0.11 -0.04 2.02 2.14 1hgxB1 GLN 119 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.30 1hgxB1 GLN 119 HG3 -0.01 -0.02 -0.05 -0.04 2.39 2.28 1hgxB1 GLN 119 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 1hgxB1 GLN 119 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1hgxB1 MET 120 H -0.02 0.48 -0.22 -0.55 8.47 8.16 1hgxB1 MET 120 HA -0.01 0.02 0.42 -0.75 4.52 4.19 1hgxB1 MET 120 HB2 -0.02 0.20 0.16 -0.04 2.15 2.45 1hgxB1 MET 120 HB3 -0.01 -0.08 0.11 -0.04 2.03 2.00 1hgxB1 MET 120 HG2 -0.02 -0.06 0.05 -0.04 2.63 2.56 1hgxB1 MET 120 HG3 -0.03 0.21 0.11 -0.04 2.56 2.81 1hgxB1 MET 120 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.04 1hgxB1 ARG 121 H -0.01 0.41 -0.52 -0.55 8.46 7.79 1hgxB1 ARG 121 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1hgxB1 ARG 121 HB2 -0.01 0.16 -0.01 -0.04 1.90 2.00 1hgxB1 ARG 121 HB3 -0.01 -0.15 0.09 -0.04 1.80 1.69 1hgxB1 ARG 121 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1hgxB1 ARG 121 HG3 -0.01 0.14 -0.00 -0.04 1.67 1.76 1hgxB1 ARG 121 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1hgxB1 ARG 121 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 1hgxB1 LYS 122 H -0.01 0.39 -0.46 -0.55 8.42 7.79 1hgxB1 LYS 122 HA -0.01 0.13 0.33 -0.75 4.32 4.01 1hgxB1 LYS 122 HB2 -0.01 0.06 -0.01 -0.04 1.87 1.87 1hgxB1 LYS 122 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 1hgxB1 LYS 122 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 1hgxB1 LYS 122 HG3 -0.01 0.14 -0.25 -0.04 1.46 1.30 1hgxB1 LYS 122 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1hgxB1 LYS 122 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1hgxB1 LYS 122 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 1hgxB1 LYS 122 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 1hgxB1 PRO 123 HA -0.03 0.07 0.73 -0.51 4.44 4.71 1hgxB1 PRO 123 HB2 0.01 0.16 0.06 -0.04 2.28 2.47 1hgxB1 PRO 123 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 1hgxB1 PRO 123 HG2 0.02 -0.03 -0.15 -0.04 2.03 1.82 1hgxB1 PRO 123 HG3 0.01 -0.03 -0.14 -0.04 2.03 1.83 1hgxB1 PRO 123 HD2 -0.00 0.15 0.17 -0.04 3.68 3.96 1hgxB1 PRO 123 HD3 -0.00 0.16 -0.15 -0.04 3.65 3.61 1hgxB1 ALA 124 H -0.13 0.41 0.06 -0.55 8.40 8.20 1hgxB1 ALA 124 HA -0.08 0.03 0.41 -0.75 4.34 3.95 1hgxB1 ALA 124 HB3 -0.47 0.01 -0.23 -0.04 1.41 0.67 1hgxB1 SER 125 H -0.00 0.42 0.09 -0.55 8.46 8.42 1hgxB1 SER 125 HA 0.11 0.12 0.41 -0.75 4.49 4.38 1hgxB1 SER 125 HB2 0.27 -0.04 0.03 -0.04 3.95 4.17 1hgxB1 SER 125 HB3 0.32 0.15 -0.07 -0.04 3.93 4.28 1hgxB1 LEU 126 H 0.11 0.25 0.09 -0.55 8.37 8.27 1hgxB1 LEU 126 HA 0.12 0.28 0.91 -0.75 4.35 4.91 1hgxB1 LEU 126 HB2 0.05 0.07 -0.23 -0.04 1.64 1.49 1hgxB1 LEU 126 HB3 0.05 -0.02 0.07 -0.04 1.64 1.70 1hgxB1 LEU 126 HG 0.05 -0.05 -0.23 -0.04 1.64 1.37 1hgxB1 LEU 126 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1hgxB1 LEU 126 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1hgxB1 LYS 127 H 0.17 0.58 0.34 -0.55 8.42 8.95 1hgxB1 LYS 127 HA 0.08 0.17 0.87 -0.75 4.32 4.70 1hgxB1 LYS 127 HB2 0.35 0.03 -0.02 -0.04 1.87 2.19 1hgxB1 LYS 127 HB3 0.23 -0.04 0.02 -0.04 1.79 1.97 1hgxB1 LYS 127 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.44 1hgxB1 LYS 127 HG3 0.09 -0.05 -0.41 -0.04 1.46 1.05 1hgxB1 LYS 127 HD2 -0.07 0.01 -0.13 -0.04 1.69 1.46 1hgxB1 LYS 127 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 1hgxB1 LYS 127 HE2 -0.30 -0.00 -0.05 -0.04 2.99 2.60 1hgxB1 LYS 127 HE3 -0.45 0.00 -0.09 -0.04 2.99 2.40 1hgxB1 VAL 128 H 0.10 0.13 0.21 -0.55 8.24 8.13 1hgxB1 VAL 128 HA 0.13 0.25 1.07 -0.75 4.13 4.82 1hgxB1 VAL 128 HB 0.08 -0.03 0.21 -0.04 2.12 2.33 1hgxB1 VAL 128 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.83 1hgxB1 VAL 128 HG23 0.07 0.00 -0.11 -0.04 0.95 0.86 1hgxB1 CYS 129 H 0.17 0.76 0.33 -0.55 8.50 9.20 1hgxB1 CYS 129 HA 0.29 0.29 0.93 -0.75 4.58 5.33 1hgxB1 CYS 129 HB2 0.20 0.01 -0.13 -0.04 2.97 3.02 1hgxB1 CYS 129 HB3 0.13 0.01 0.06 -0.04 2.97 3.13 1hgxB1 THR 130 H 0.19 0.66 0.24 -0.55 8.28 8.81 1hgxB1 THR 130 HA 0.23 0.29 0.99 -0.75 4.39 5.15 1hgxB1 THR 130 HB 0.11 -0.06 -0.19 -0.04 4.32 4.14 1hgxB1 THR 130 HG23 0.07 0.01 -0.22 -0.04 1.22 1.04 1hgxB1 LEU 131 H -0.13 0.43 0.23 -0.55 8.37 8.35 1hgxB1 LEU 131 HA -0.74 0.03 0.56 -0.75 4.35 3.44 1hgxB1 LEU 131 HB2 -1.32 -0.03 0.21 -0.04 1.64 0.46 1hgxB1 LEU 131 HB3 -0.14 0.23 0.36 -0.04 1.64 2.06 1hgxB1 LEU 131 HG 0.12 -0.02 -0.14 -0.04 1.64 1.55 1hgxB1 LEU 131 HD13 -0.24 -0.02 0.03 -0.04 0.93 0.67 1hgxB1 LEU 131 HD23 0.29 -0.01 0.03 -0.04 0.89 1.17 1hgxB1 CYS 132 H 0.06 0.44 0.15 -0.55 8.50 8.61 1hgxB1 CYS 132 HA 0.09 0.37 1.08 -0.75 4.58 5.36 1hgxB1 CYS 132 HB2 0.13 -0.03 0.10 -0.04 2.97 3.12 1hgxB1 CYS 132 HB3 0.04 -0.03 -0.10 -0.04 2.97 2.83 1hgxB1 ASP 133 H 0.06 0.62 0.34 -0.55 8.40 8.87 1hgxB1 ASP 133 HA 0.04 0.04 0.90 -0.75 4.63 4.86 1hgxB1 ASP 133 HB2 0.04 0.01 -0.06 -0.04 2.71 2.65 1hgxB1 ASP 133 HB3 0.04 0.00 0.15 -0.04 2.70 2.85 1hgxB1 LYS 134 H 0.02 0.59 0.26 -0.55 8.42 8.73 1hgxB1 LYS 134 HA -0.01 0.10 0.65 -0.75 4.32 4.31 1hgxB1 LYS 134 HB2 -0.03 -0.08 0.03 -0.04 1.87 1.75 1hgxB1 LYS 134 HB3 -0.01 -0.00 0.24 -0.04 1.79 1.98 1hgxB1 LYS 134 HG2 -0.02 -0.00 -0.35 -0.04 1.46 1.04 1hgxB1 LYS 134 HG3 -0.04 0.15 -0.20 -0.04 1.46 1.33 1hgxB1 LYS 134 HD2 -0.04 -0.12 -0.04 -0.04 1.69 1.45 1hgxB1 LYS 134 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.51 1hgxB1 LYS 134 HE2 -0.10 0.16 0.10 -0.04 2.99 3.11 1hgxB1 LYS 134 HE3 -0.12 -0.08 -0.02 -0.04 2.99 2.73 1hgxB1 ASP 135 H 0.01 0.80 0.28 -0.55 8.40 8.94 1hgxB1 ASP 135 HA 0.01 0.06 0.54 -0.75 4.63 4.49 1hgxB1 ASP 135 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 1hgxB1 ASP 135 HB3 0.00 -0.07 0.24 -0.04 2.70 2.84 1hgxB1 ILE 136 H 0.00 0.43 0.20 -0.55 8.25 8.33 1hgxB1 ILE 136 HA -0.00 0.15 0.80 -0.75 4.18 4.37 1hgxB1 ILE 136 HB -0.00 -0.02 0.10 -0.04 1.89 1.92 1hgxB1 ILE 136 HG12 0.01 0.20 -0.01 -0.04 1.49 1.64 1hgxB1 ILE 136 HG13 -0.00 0.04 -0.54 -0.04 1.21 0.66 1hgxB1 ILE 136 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 1hgxB1 ILE 136 HD13 0.01 -0.06 -0.09 -0.04 0.88 0.69 1hgxB1 GLY 137 H -0.00 0.02 -0.23 -0.55 8.43 7.68 1hgxB1 GLY 137 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 1hgxB1 GLY 137 HA3 -0.01 0.10 0.58 -0.51 4.01 4.18 1hgxB1 LYS 138 H -0.02 0.16 0.15 -0.55 8.42 8.15 1hgxB1 LYS 138 HA -0.02 0.06 0.61 -0.75 4.32 4.22 1hgxB1 LYS 139 H -0.01 0.12 0.13 -0.55 8.42 8.10 1hgxB1 LYS 139 HA -0.02 0.06 0.54 -0.75 4.32 4.14 1hgxB1 LYS 139 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1hgxB1 LYS 139 HB3 0.03 0.08 0.12 -0.04 1.79 1.97 1hgxB1 LYS 139 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 1hgxB1 LYS 139 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 1hgxB1 LYS 139 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 1hgxB1 LYS 139 HD3 0.05 -0.12 -0.22 -0.04 1.68 1.34 1hgxB1 LYS 139 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1hgxB1 LYS 139 HE3 0.04 -0.12 -0.06 -0.04 2.99 2.81 1hgxB1 ALA 140 H -0.06 0.10 0.25 -0.55 8.40 8.15 1hgxB1 ALA 140 HA -0.25 0.12 0.41 -0.75 4.34 3.86 1hgxB1 ALA 140 HB3 -0.34 -0.02 0.10 -0.04 1.41 1.11 1hgxB1 TYR 141 H -0.01 0.29 -0.04 -0.55 8.29 7.97 1hgxB1 TYR 141 HA -0.23 0.20 0.90 -0.75 4.56 4.68 1hgxB1 TYR 141 HB2 -0.08 -0.08 -0.05 -0.04 3.06 2.80 1hgxB1 TYR 141 HB3 -0.38 0.04 -0.09 -0.04 2.98 2.51 1hgxB1 TYR 141 HD2 -0.65 0.02 -0.19 -0.04 7.15 6.29 1hgxB1 TYR 141 HE2 -0.15 -0.01 -0.07 -0.04 6.85 6.58 1hgxB1 ASP 142 H -0.01 0.19 0.03 -0.55 8.40 8.06 1hgxB1 ASP 142 HA 0.03 0.11 0.45 -0.75 4.63 4.46 1hgxB1 ASP 142 HB2 0.00 0.02 0.08 -0.04 2.71 2.77 1hgxB1 ASP 142 HB3 0.06 0.01 0.19 -0.04 2.70 2.91 1hgxB1 VAL 143 H 0.08 0.38 0.09 -0.55 8.24 8.25 1hgxB1 VAL 143 HA 0.12 0.21 0.63 -0.75 4.13 4.33 1hgxB1 VAL 143 HB 0.09 -0.03 0.05 -0.04 2.12 2.18 1hgxB1 VAL 143 HG13 0.08 -0.00 -0.28 -0.04 0.97 0.73 1hgxB1 VAL 143 HG23 0.17 -0.03 -0.16 -0.04 0.95 0.89 1hgxB1 PRO 144 HA 0.01 0.06 0.53 -0.51 4.44 4.53 1hgxB1 PRO 144 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1hgxB1 PRO 144 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1hgxB1 PRO 144 HG2 0.03 -0.04 0.13 -0.04 2.03 2.12 1hgxB1 PRO 144 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1hgxB1 PRO 144 HD2 0.07 0.02 0.22 -0.04 3.68 3.94 1hgxB1 PRO 144 HD3 0.06 0.27 0.17 -0.04 3.65 4.12 1hgxB1 ILE 145 H -0.00 0.25 0.09 -0.55 8.25 8.04 1hgxB1 ILE 145 HA 0.03 0.07 0.77 -0.75 4.18 4.30 1hgxB1 ILE 145 HB 0.01 0.02 0.07 -0.04 1.89 1.95 1hgxB1 ILE 145 HG12 0.05 -0.06 -0.20 -0.04 1.49 1.25 1hgxB1 ILE 145 HG13 0.04 0.18 -0.33 -0.04 1.21 1.05 1hgxB1 ILE 145 HG23 0.05 -0.03 -0.28 -0.04 0.93 0.63 1hgxB1 ILE 145 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 1hgxB1 ASP 146 H -0.02 0.17 0.15 -0.55 8.40 8.15 1hgxB1 ASP 146 HA -0.26 0.11 0.53 -0.75 4.63 4.26 1hgxB1 ASP 146 HB2 -0.25 0.07 0.10 -0.04 2.71 2.59 1hgxB1 ASP 146 HB3 -0.69 0.03 0.04 -0.04 2.70 2.04 1hgxB1 TYR 147 H 0.08 0.42 0.17 -0.55 8.29 8.40 1hgxB1 TYR 147 HA 0.02 0.18 0.78 -0.75 4.56 4.79 1hgxB1 TYR 147 HB2 0.09 -0.11 0.12 -0.04 3.06 3.12 1hgxB1 TYR 147 HB3 0.07 0.02 -0.01 -0.04 2.98 3.02 1hgxB1 TYR 147 HD2 0.06 0.02 -0.13 -0.04 7.15 7.06 1hgxB1 TYR 147 HE2 0.04 -0.00 -0.16 -0.04 6.85 6.69 1hgxB1 CYS 148 H 0.07 0.31 0.04 -0.55 8.50 8.37 1hgxB1 CYS 148 HA 0.06 0.26 0.86 -0.75 4.58 5.01 1hgxB1 CYS 148 HB2 0.03 -0.02 -0.33 -0.04 2.97 2.61 1hgxB1 CYS 148 HB3 -0.00 0.02 -0.07 -0.04 2.97 2.88 1hgxB1 GLY 149 H -0.07 0.56 0.24 -0.55 8.43 8.61 1hgxB1 GLY 149 HA2 -0.35 0.02 0.48 -0.51 4.01 3.65 1hgxB1 GLY 149 HA3 -0.40 0.02 0.45 -0.51 4.01 3.57 1hgxB1 PHE 150 H -0.04 0.50 0.28 -0.55 8.34 8.53 1hgxB1 PHE 150 HA -0.13 0.19 0.82 -0.75 4.62 4.75 1hgxB1 PHE 150 HB2 -0.15 -0.08 -0.09 -0.04 3.15 2.79 1hgxB1 PHE 150 HB3 -0.27 0.04 -0.06 -0.04 3.06 2.73 1hgxB1 PHE 150 HD2 -0.48 0.01 -0.05 -0.04 7.28 6.73 1hgxB1 PHE 150 HE2 -0.31 -0.02 -0.06 -0.04 7.38 6.95 1hgxB1 PHE 150 HZ -0.21 0.01 -0.29 -0.04 7.32 6.79 1hgxB1 VAL 151 H 0.17 0.23 0.16 -0.55 8.24 8.25 1hgxB1 VAL 151 HA 0.07 0.20 0.95 -0.75 4.13 4.60 1hgxB1 VAL 151 HB 0.09 -0.02 0.17 -0.04 2.12 2.31 1hgxB1 VAL 151 HG13 0.04 0.01 -0.05 -0.04 0.97 0.94 1hgxB1 VAL 151 HG23 0.04 0.01 -0.05 -0.04 0.95 0.90 1hgxB1 VAL 152 H 0.05 0.57 0.28 -0.55 8.24 8.59 1hgxB1 VAL 152 HA 0.08 0.23 1.02 -0.75 4.13 4.71 1hgxB1 VAL 152 HB -0.03 0.00 0.06 -0.04 2.12 2.11 1hgxB1 VAL 152 HG13 0.11 0.00 -0.24 -0.04 0.97 0.80 1hgxB1 VAL 152 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.70 1hgxB1 GLU 153 H -0.02 0.11 0.11 -0.55 8.60 8.25 1hgxB1 GLU 153 HA -0.01 0.12 0.49 -0.75 4.29 4.13 1hgxB1 GLU 153 HB2 -0.04 -0.04 -0.03 -0.04 2.09 1.94 1hgxB1 GLU 153 HB3 -0.03 0.04 -0.09 -0.04 1.99 1.88 1hgxB1 GLU 153 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 1hgxB1 GLU 153 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 1hgxB1 ASN 154 H -0.01 0.21 0.10 -0.55 8.53 8.27 1hgxB1 ASN 154 HA -0.03 0.07 0.43 -0.75 4.76 4.47 1hgxB1 ASN 154 HB2 -0.01 0.23 0.05 -0.04 2.88 3.11 1hgxB1 ASN 154 HB3 -0.01 -0.02 0.23 -0.04 2.79 2.94 1hgxB1 ASN 154 HD21 -0.00 -0.03 -0.00 -0.04 7.03 6.96 1hgxB1 ASN 154 HD22 -0.00 0.03 0.05 -0.04 7.74 7.78 1hgxB1 ARG 155 H -0.05 0.61 0.10 -0.55 8.46 8.56 1hgxB1 ARG 155 HA 0.01 0.15 0.64 -0.75 4.34 4.39 1hgxB1 ARG 155 HB2 -0.03 0.01 -0.21 -0.04 1.90 1.63 1hgxB1 ARG 155 HB3 0.01 -0.03 0.04 -0.04 1.80 1.79 1hgxB1 ARG 155 HG2 -0.02 -0.11 -0.57 -0.04 1.67 0.93 1hgxB1 ARG 155 HG3 -0.02 -0.01 -0.15 -0.04 1.67 1.45 1hgxB1 ARG 155 HD2 0.02 0.22 0.08 -0.04 3.22 3.50 1hgxB1 ARG 155 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1hgxB1 TYR 156 H 0.09 0.17 0.10 -0.55 8.29 8.09 1hgxB1 TYR 156 HA -0.17 0.08 0.59 -0.75 4.56 4.30 1hgxB1 TYR 156 HB2 -0.49 0.01 0.10 -0.04 3.06 2.64 1hgxB1 TYR 156 HB3 -0.29 -0.06 0.17 -0.04 2.98 2.76 1hgxB1 TYR 156 HD2 -0.45 -0.01 -0.35 -0.04 7.15 6.29 1hgxB1 TYR 156 HE2 0.03 0.05 -0.07 -0.04 6.85 6.82 1hgxB1 ILE 157 H -0.30 0.15 0.23 -0.55 8.25 7.79 1hgxB1 ILE 157 HA -0.12 0.26 0.64 -0.75 4.18 4.21 1hgxB1 ILE 157 HB -0.62 -0.07 0.08 -0.04 1.89 1.24 1hgxB1 ILE 157 HG12 -0.24 0.13 0.08 -0.04 1.49 1.41 1hgxB1 ILE 157 HG13 -0.31 -0.06 -0.03 -0.04 1.21 0.77 1hgxB1 ILE 157 HG23 -0.63 0.01 -0.11 -0.04 0.93 0.15 1hgxB1 ILE 157 HD13 -0.13 0.00 -0.18 -0.04 0.88 0.53 1hgxB1 ILE 158 H -0.04 0.64 0.30 -0.55 8.25 8.60 1hgxB1 ILE 158 HA 0.21 0.14 0.61 -0.75 4.18 4.40 1hgxB1 ILE 158 HB 0.00 -0.01 -0.43 -0.04 1.89 1.41 1hgxB1 ILE 158 HG12 -0.36 -0.05 -0.18 -0.04 1.49 0.85 1hgxB1 ILE 158 HG13 0.17 0.01 -0.05 -0.04 1.21 1.30 1hgxB1 ILE 158 HG23 -0.13 -0.02 -0.39 -0.04 0.93 0.35 1hgxB1 ILE 158 HD13 0.36 -0.01 -0.37 -0.04 0.88 0.82 1hgxB1 GLY 159 H 0.21 0.47 0.07 -0.55 8.43 8.63 1hgxB1 GLY 159 HA2 0.15 0.15 0.44 -0.51 4.01 4.24 1hgxB1 GLY 159 HA3 0.15 0.22 0.74 -0.51 4.01 4.62 1hgxB1 TYR 160 H 0.19 0.62 0.27 -0.55 8.29 8.82 1hgxB1 TYR 160 HA 0.06 0.08 0.37 -0.75 4.56 4.32 1hgxB1 TYR 160 HB2 0.13 0.02 -0.14 -0.04 3.06 3.03 1hgxB1 TYR 160 HB3 0.16 0.02 -0.15 -0.04 2.98 2.98 1hgxB1 TYR 160 HD2 0.19 0.02 0.00 -0.04 7.15 7.33 1hgxB1 TYR 160 HE2 0.22 -0.00 -0.06 -0.04 6.85 6.96 1hgxB1 GLY 161 H -0.59 0.42 0.02 -0.55 8.43 7.74 1hgxB1 GLY 161 HA2 -1.26 -0.06 0.35 -0.51 4.01 2.54 1hgxB1 GLY 161 HA3 -0.82 0.13 0.80 -0.51 4.01 3.62 1hgxB1 PHE 162 H -0.02 0.71 -0.51 -0.55 8.34 7.96 1hgxB1 PHE 162 HA -0.02 0.01 0.59 -0.75 4.62 4.45 1hgxB1 PHE 162 HB2 0.04 0.02 -0.14 -0.04 3.15 3.03 1hgxB1 PHE 162 HB3 0.04 0.18 -0.13 -0.04 3.06 3.11 1hgxB1 PHE 162 HD2 0.02 0.17 -0.06 -0.04 7.28 7.37 1hgxB1 PHE 162 HE2 0.04 -0.06 -0.11 -0.04 7.38 7.21 1hgxB1 PHE 162 HZ 0.01 0.11 -0.11 -0.04 7.32 7.29 1hgxB1 ASP 163 H 0.18 0.15 0.21 -0.55 8.40 8.39 1hgxB1 ASP 163 HA 0.26 0.28 1.01 -0.75 4.63 5.42 1hgxB1 ASP 163 HB2 0.08 -0.05 0.01 -0.04 2.71 2.71 1hgxB1 ASP 163 HB3 0.03 0.03 -0.20 -0.04 2.70 2.53 1hgxB1 PHE 164 H 0.31 0.55 0.17 -0.55 8.34 8.82 1hgxB1 PHE 164 HA 0.18 0.13 0.70 -0.75 4.62 4.88 1hgxB1 PHE 164 HB2 -0.15 0.07 -0.06 -0.04 3.15 2.97 1hgxB1 PHE 164 HB3 0.35 -0.02 0.04 -0.04 3.06 3.39 1hgxB1 PHE 164 HD2 -0.10 -0.01 -0.04 -0.04 7.28 7.09 1hgxB1 PHE 164 HE2 -0.21 0.05 -0.03 -0.04 7.38 7.14 1hgxB1 PHE 164 HZ -0.36 0.09 0.01 -0.04 7.32 7.02 1hgxB1 HIS 165 H -0.24 0.18 0.08 -0.55 8.41 7.89 1hgxB1 HIS 165 HA -0.27 0.05 0.33 -0.75 4.63 3.99 1hgxB1 HIS 165 HB2 -0.44 0.12 -0.21 -0.04 3.26 2.69 1hgxB1 HIS 165 HB3 -0.24 0.04 0.20 -0.04 3.20 3.16 1hgxB1 HIS 165 HD2 -0.47 -0.06 0.09 -0.04 6.97 6.48 1hgxB1 HIS 165 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 1hgxB1 ASN 166 H -0.00 0.02 -0.20 -0.55 8.53 7.81 1hgxB1 ASN 166 HA -0.01 -0.03 0.23 -0.75 4.76 4.20 1hgxB1 ASN 166 HB2 -0.05 0.19 -0.23 -0.04 2.88 2.75 1hgxB1 ASN 166 HB3 -0.03 0.00 0.21 -0.04 2.79 2.94 1hgxB1 ASN 166 HD21 -0.03 0.00 -0.03 -0.04 7.03 6.93 1hgxB1 ASN 166 HD22 -0.05 0.06 -0.08 -0.04 7.74 7.63 1hgxB1 LYS 167 H -0.04 0.17 -0.38 -0.55 8.42 7.62 1hgxB1 LYS 167 HA -0.16 0.15 0.84 -0.75 4.32 4.40 1hgxB1 LYS 167 HB2 -0.40 0.30 0.07 -0.04 1.87 1.80 1hgxB1 LYS 167 HB3 -0.98 -0.09 0.06 -0.04 1.79 0.75 1hgxB1 LYS 167 HG2 -0.22 -0.07 0.05 -0.04 1.46 1.18 1hgxB1 LYS 167 HG3 -0.14 0.12 -0.16 -0.04 1.46 1.24 1hgxB1 LYS 167 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.57 1hgxB1 LYS 167 HD3 -0.07 0.16 0.02 -0.04 1.68 1.75 1hgxB1 LYS 167 HE2 0.04 0.01 -0.01 -0.04 2.99 3.00 1hgxB1 LYS 167 HE3 -0.28 -0.03 -0.01 -0.04 2.99 2.63 1hgxB1 TYR 168 H -0.17 0.20 0.12 -0.55 8.29 7.90 1hgxB1 TYR 168 HA 0.05 0.03 0.37 -0.75 4.56 4.26 1hgxB1 TYR 168 HB2 0.10 0.19 0.20 -0.04 3.06 3.51 1hgxB1 TYR 168 HB3 0.07 -0.04 0.10 -0.04 2.98 3.07 1hgxB1 TYR 168 HD2 0.11 -0.00 -0.08 -0.04 7.15 7.14 1hgxB1 TYR 168 HE2 0.15 0.03 -0.06 -0.04 6.85 6.92 1hgxB1 ARG 169 H 0.04 0.16 -0.55 -0.55 8.46 7.56 1hgxB1 ARG 169 HA -0.09 0.12 0.09 -0.75 4.34 3.70 1hgxB1 ARG 169 HB2 -0.04 -0.01 -0.11 -0.04 1.90 1.71 1hgxB1 ARG 169 HB3 -0.27 0.03 -0.15 -0.04 1.80 1.37 1hgxB1 ARG 169 HG2 -0.27 0.12 -0.38 -0.04 1.67 1.10 1hgxB1 ARG 169 HG3 -0.04 -0.05 -0.36 -0.04 1.67 1.17 1hgxB1 ARG 169 HD2 -0.12 -0.01 -0.06 -0.04 3.22 2.99 1hgxB1 ARG 169 HD3 -0.08 0.03 -0.05 -0.04 3.22 3.07 1hgxB1 ASN 170 H 0.07 -0.01 -0.44 -0.55 8.53 7.61 1hgxB1 ASN 170 HA 0.19 0.16 0.49 -0.75 4.76 4.85 1hgxB1 ASN 170 HB2 0.12 0.05 0.05 -0.04 2.88 3.06 1hgxB1 ASN 170 HB3 0.11 0.00 0.01 -0.04 2.79 2.87 1hgxB1 ASN 170 HD21 0.07 0.01 -0.07 -0.04 7.03 7.00 1hgxB1 ASN 170 HD22 0.08 0.04 -0.10 -0.04 7.74 7.72 1hgxB1 LEU 171 H 0.13 0.35 -0.20 -0.55 8.37 8.10 1hgxB1 LEU 171 HA 0.11 0.11 0.48 -0.75 4.35 4.29 1hgxB1 LEU 171 HB2 0.13 0.09 0.24 -0.04 1.64 2.06 1hgxB1 LEU 171 HB3 0.10 -0.06 0.02 -0.04 1.64 1.66 1hgxB1 LEU 171 HG 0.10 0.04 0.04 -0.04 1.64 1.77 1hgxB1 LEU 171 HD13 0.19 0.00 0.04 -0.04 0.93 1.12 1hgxB1 LEU 171 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 1hgxB1 PRO 172 HA 0.22 0.15 0.52 -0.51 4.44 4.81 1hgxB1 PRO 172 HB2 0.10 -0.08 0.25 -0.04 2.28 2.51 1hgxB1 PRO 172 HB3 0.13 0.09 0.17 -0.04 2.02 2.37 1hgxB1 PRO 172 HG2 0.07 -0.04 -0.03 -0.04 2.03 2.00 1hgxB1 PRO 172 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 1hgxB1 PRO 172 HD2 0.09 0.04 0.19 -0.04 3.68 3.95 1hgxB1 PRO 172 HD3 0.10 0.23 0.27 -0.04 3.65 4.22 1hgxB1 VAL 173 H 0.12 0.16 -0.74 -0.55 8.24 7.24 1hgxB1 VAL 173 HA 0.04 0.17 0.75 -0.75 4.13 4.34 1hgxB1 VAL 173 HB 0.00 0.07 0.04 -0.04 2.12 2.19 1hgxB1 VAL 173 HG13 0.03 -0.05 -0.14 -0.04 0.97 0.77 1hgxB1 VAL 173 HG23 0.03 -0.02 -0.26 -0.04 0.95 0.66 1hgxB1 ILE 174 H 0.01 0.56 0.24 -0.55 8.25 8.52 1hgxB1 ILE 174 HA 0.12 0.33 0.87 -0.75 4.18 4.75 1hgxB1 ILE 174 HB 0.02 -0.10 0.19 -0.04 1.89 1.97 1hgxB1 ILE 174 HG12 0.33 0.16 -0.14 -0.04 1.49 1.81 1hgxB1 ILE 174 HG13 0.09 -0.06 -0.34 -0.04 1.21 0.86 1hgxB1 ILE 174 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.81 1hgxB1 ILE 174 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.83 1hgxB1 GLY 175 H 0.01 0.89 0.27 -0.55 8.43 9.06 1hgxB1 GLY 175 HA2 -0.08 -0.02 0.97 -0.51 4.01 4.37 1hgxB1 GLY 175 HA3 -0.05 0.05 0.41 -0.51 4.01 3.91 1hgxB1 ILE 176 H -0.07 0.50 0.32 -0.55 8.25 8.44 1hgxB1 ILE 176 HA -0.04 0.33 0.93 -0.75 4.18 4.65 1hgxB1 ILE 176 HB -0.06 -0.10 0.12 -0.04 1.89 1.81 1hgxB1 ILE 176 HG12 -0.05 0.05 -0.21 -0.04 1.49 1.23 1hgxB1 ILE 176 HG13 -0.08 -0.08 -0.32 -0.04 1.21 0.69 1hgxB1 ILE 176 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1hgxB1 ILE 176 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 1hgxB1 LEU 177 H -0.02 0.60 0.23 -0.55 8.37 8.63 1hgxB1 LEU 177 HA -0.20 0.13 0.64 -0.75 4.35 4.17 1hgxB1 LEU 177 HB2 -0.24 0.08 -0.00 -0.04 1.64 1.44 1hgxB1 LEU 177 HB3 -0.24 -0.03 -0.07 -0.04 1.64 1.26 1hgxB1 LEU 177 HG -0.53 -0.03 -0.14 -0.04 1.64 0.90 1hgxB1 LEU 177 HD13 -0.99 0.01 -0.11 -0.04 0.93 -0.20 1hgxB1 LEU 177 HD23 -0.41 0.00 -0.03 -0.04 0.89 0.41 1hgxB1 LYS 178 H -0.13 0.68 0.28 -0.55 8.42 8.70 1hgxB1 LYS 178 HA -0.06 0.03 0.52 -0.75 4.32 4.06 1hgxB1 LYS 178 HB2 -0.10 0.06 0.13 -0.04 1.87 1.92 1hgxB1 LYS 178 HB3 -0.10 -0.15 -0.01 -0.04 1.79 1.49 1hgxB1 LYS 178 HG2 -0.06 -0.06 -0.01 -0.04 1.46 1.29 1hgxB1 LYS 178 HG3 -0.08 0.08 -0.35 -0.04 1.46 1.08 1hgxB1 LYS 178 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.58 1hgxB1 LYS 178 HD3 -0.06 -0.10 -0.02 -0.04 1.68 1.46 1hgxB1 LYS 178 HE2 -0.04 -0.09 -0.00 -0.04 2.99 2.81 1hgxB1 LYS 178 HE3 -0.05 0.30 -0.24 -0.04 2.99 2.96 1hgxB1 GLU 179 H -0.11 0.18 0.19 -0.55 8.60 8.31 1hgxB1 GLU 179 HA -0.92 0.08 0.33 -0.75 4.29 3.02 1hgxB1 GLU 179 HB2 -0.18 -0.00 0.15 -0.04 2.09 2.01 1hgxB1 GLU 179 HB3 -0.33 0.02 0.05 -0.04 1.99 1.70 1hgxB1 GLU 179 HG2 -0.02 0.01 0.09 -0.04 2.34 2.38 1hgxB1 GLU 179 HG3 -0.06 0.02 0.12 -0.04 2.34 2.38 1hgxB1 SER 180 H -0.19 0.08 -0.22 -0.55 8.46 7.59 1hgxB1 SER 180 HA -0.18 0.07 0.25 -0.75 4.49 3.87 1hgxB1 SER 180 HB2 -0.09 0.07 0.03 -0.04 3.95 3.92 1hgxB1 SER 180 HB3 -0.10 -0.03 0.06 -0.04 3.93 3.82 1hgxB1 VAL 181 H -0.23 0.38 -0.57 -0.55 8.24 7.27 1hgxB1 VAL 181 HA -0.08 0.10 0.57 -0.75 4.13 3.96 1hgxB1 VAL 181 HB -0.20 0.11 0.08 -0.04 2.12 2.07 1hgxB1 VAL 181 HG13 -0.11 -0.02 -0.08 -0.04 0.97 0.72 1hgxB1 VAL 181 HG23 -0.09 -0.04 0.04 -0.04 0.95 0.82 1hgxB1 TYR 182 H -0.56 0.25 -0.03 -0.55 8.29 7.41 1hgxB1 TYR 182 HA -0.13 0.25 0.99 -0.75 4.56 4.91 1hgxB1 TYR 182 HB2 -0.19 -0.04 0.08 -0.04 3.06 2.88 1hgxB1 TYR 182 HB3 -1.27 -0.05 -0.07 -0.04 2.98 1.55 1hgxB1 TYR 182 HD2 -0.33 -0.01 -0.14 -0.04 7.15 6.63 1hgxB1 TYR 182 HE2 -0.10 0.03 -0.24 -0.04 6.85 6.50 1hgxB1 THR 183 H -0.43 0.42 -0.04 -0.55 8.28 7.67 1hgxB1 THR 183 HA -0.04 0.22 0.75 -0.75 4.39 4.57 1hgxB1 THR 183 HB -0.12 -0.00 0.03 -0.04 4.32 4.19 1hgxB1 THR 183 HG23 -0.34 -0.01 -0.07 -0.04 1.22 0.75