============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 34 0.840 -24.009 -6.954 -6.160 -99.200 -91.000 PHE 41 1.000 -34.216 -3.938 -9.870 -99.200 -91.000 TRP 64 1.040 -21.400 0.033 8.994 -99.200 -91.000 TRP6 64 1.020 -22.016 -0.059 6.701 -99.200 -91.000 PHE 74 1.000 -9.813 9.429 4.558 -99.200 -91.000 PHE 79 1.000 -17.412 3.800 1.932 -99.200 -91.000 HIS 84 0.900 -22.556 12.652 -4.920 -99.200 -91.000 TRP 85 1.040 -16.198 7.582 -11.018 -99.200 -91.000 TRP6 85 1.020 -16.065 5.249 -11.427 -99.200 -91.000 TYR 86 0.840 -18.882 2.624 -7.652 -99.200 -91.000 TYR 93 0.840 -25.668 -0.888 -17.425 -99.200 -91.000 TRP 94 1.040 -32.030 4.541 -16.756 -99.200 -91.000 TRP6 94 1.020 -33.010 6.103 -18.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgxB1 MET 1 HA 0.00 -0.11 0.19 -0.75 4.52 3.85 3hgxB1 MET 1 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 3hgxB1 MET 1 HB3 0.00 -0.02 0.06 -0.04 2.03 2.03 3hgxB1 MET 1 HG2 0.00 -0.01 -0.07 -0.04 2.63 2.51 3hgxB1 MET 1 HG3 0.00 0.05 -0.30 -0.04 2.56 2.27 3hgxB1 MET 1 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 3hgxB1 LYS 2 H 0.00 0.09 0.07 -0.55 8.42 8.03 3hgxB1 LYS 2 HA 0.00 0.15 0.74 -0.75 4.32 4.46 3hgxB1 LYS 2 HB2 0.00 -0.07 -0.06 -0.04 1.87 1.70 3hgxB1 LYS 2 HB3 0.00 -0.02 -0.18 -0.04 1.79 1.55 3hgxB1 LYS 2 HG2 0.00 0.06 -0.14 -0.04 1.46 1.34 3hgxB1 LYS 2 HG3 0.00 -0.02 -0.12 -0.04 1.46 1.28 3hgxB1 LYS 2 HD2 0.00 -0.18 -0.04 -0.04 1.69 1.42 3hgxB1 LYS 2 HD3 0.00 0.24 -0.08 -0.04 1.68 1.79 3hgxB1 LYS 2 HE2 0.00 0.04 -0.04 -0.04 2.99 2.96 3hgxB1 LYS 2 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 3hgxB1 THR 3 H 0.00 0.10 0.13 -0.55 8.28 7.96 3hgxB1 THR 3 HA 0.00 0.17 0.53 -0.75 4.39 4.34 3hgxB1 THR 3 HB 0.00 0.02 0.14 -0.04 4.32 4.44 3hgxB1 THR 3 HG23 0.00 0.04 0.07 -0.04 1.22 1.28 3hgxB1 PRO 4 HA 0.00 0.09 0.45 -0.51 4.44 4.47 3hgxB1 PRO 4 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 3hgxB1 PRO 4 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3hgxB1 PRO 4 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 3hgxB1 PRO 4 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 3hgxB1 PRO 4 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 3hgxB1 PRO 4 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 3hgxB1 GLU 5 H 0.00 0.08 -0.18 -0.55 8.60 7.96 3hgxB1 GLU 5 HA 0.00 0.12 0.34 -0.75 4.29 4.00 3hgxB1 GLU 5 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 3hgxB1 GLU 5 HB3 0.00 -0.06 0.09 -0.04 1.99 1.97 3hgxB1 GLU 5 HG2 0.00 0.04 -0.32 -0.04 2.34 2.02 3hgxB1 GLU 5 HG3 0.00 0.03 -0.04 -0.04 2.34 2.28 3hgxB1 ASP 6 H 0.00 0.04 -0.37 -0.55 8.40 7.52 3hgxB1 ASP 6 HA 0.00 0.17 0.62 -0.75 4.63 4.67 3hgxB1 ASP 6 HB2 0.00 -0.09 0.06 -0.04 2.71 2.64 3hgxB1 ASP 6 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 3hgxB1 CYS 7 H 0.00 0.35 -0.38 -0.55 8.50 7.92 3hgxB1 CYS 7 HA 0.00 -0.07 0.49 -0.75 4.58 4.25 3hgxB1 CYS 7 HB2 0.00 0.26 0.13 -0.04 2.97 3.32 3hgxB1 CYS 7 HB3 0.00 -0.13 0.02 -0.04 2.97 2.82 3hgxB1 THR 8 H 0.00 -0.00 0.22 -0.55 8.28 7.95 3hgxB1 THR 8 HA -0.00 0.30 0.79 -0.75 4.39 4.73 3hgxB1 THR 8 HB -0.00 0.00 0.15 -0.04 4.32 4.43 3hgxB1 THR 8 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 3hgxB1 GLY 9 H -0.00 0.16 0.11 -0.55 8.43 8.15 3hgxB1 GLY 9 HA2 -0.00 0.20 0.43 -0.51 4.01 4.12 3hgxB1 GLY 9 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 3hgxB1 LEU 10 H -0.00 0.24 0.17 -0.55 8.37 8.23 3hgxB1 LEU 10 HA -0.00 0.13 0.51 -0.75 4.35 4.24 3hgxB1 LEU 10 HB2 -0.00 0.02 0.13 -0.04 1.64 1.76 3hgxB1 LEU 10 HB3 -0.00 0.04 0.06 -0.04 1.64 1.70 3hgxB1 LEU 10 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 3hgxB1 LEU 10 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 3hgxB1 LEU 10 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 3hgxB1 ALA 11 H -0.00 0.12 -0.06 -0.55 8.40 7.91 3hgxB1 ALA 11 HA -0.00 0.12 0.46 -0.75 4.34 4.17 3hgxB1 ALA 11 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 3hgxB1 ASP 12 H -0.00 0.08 -0.26 -0.55 8.40 7.67 3hgxB1 ASP 12 HA 0.00 0.12 0.42 -0.75 4.63 4.42 3hgxB1 ASP 12 HB2 0.00 0.01 0.18 -0.04 2.71 2.86 3hgxB1 ASP 12 HB3 0.00 0.10 0.02 -0.04 2.70 2.79 3hgxB1 ILE 13 H 0.00 0.24 -0.11 -0.55 8.25 7.84 3hgxB1 ILE 13 HA 0.00 0.09 0.47 -0.75 4.18 4.00 3hgxB1 ILE 13 HB -0.00 0.02 0.23 -0.04 1.89 2.09 3hgxB1 ILE 13 HG12 -0.00 0.03 0.06 -0.04 1.49 1.55 3hgxB1 ILE 13 HG13 -0.00 -0.01 -0.01 -0.04 1.21 1.15 3hgxB1 ILE 13 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 3hgxB1 ILE 13 HD13 0.00 0.03 0.04 -0.04 0.88 0.90 3hgxB1 ARG 14 H -0.00 0.68 -0.07 -0.55 8.46 8.53 3hgxB1 ARG 14 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 3hgxB1 ARG 14 HB2 -0.00 0.08 0.14 -0.04 1.90 2.07 3hgxB1 ARG 14 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 3hgxB1 ARG 14 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.63 3hgxB1 ARG 14 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.66 3hgxB1 ARG 14 HD2 -0.00 -0.03 -0.17 -0.04 3.22 2.98 3hgxB1 ARG 14 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.15 3hgxB1 GLU 15 H 0.00 0.45 -0.24 -0.55 8.60 8.27 3hgxB1 GLU 15 HA 0.00 0.02 0.59 -0.75 4.29 4.15 3hgxB1 GLU 15 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 3hgxB1 GLU 15 HB3 0.00 0.13 0.19 -0.04 1.99 2.27 3hgxB1 GLU 15 HG2 0.00 -0.00 -0.15 -0.04 2.34 2.15 3hgxB1 GLU 15 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 3hgxB1 ALA 16 H 0.00 0.40 -0.17 -0.55 8.40 8.09 3hgxB1 ALA 16 HA 0.00 0.07 0.59 -0.75 4.34 4.25 3hgxB1 ALA 16 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 3hgxB1 ILE 17 H 0.00 0.49 0.02 -0.55 8.25 8.22 3hgxB1 ILE 17 HA 0.01 0.05 0.53 -0.75 4.18 4.02 3hgxB1 ILE 17 HB 0.00 0.02 0.12 -0.04 1.89 1.99 3hgxB1 ILE 17 HG12 0.01 -0.01 0.03 -0.04 1.49 1.47 3hgxB1 ILE 17 HG13 0.00 0.08 0.06 -0.04 1.21 1.32 3hgxB1 ILE 17 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 3hgxB1 ILE 17 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 3hgxB1 ASP 18 H 0.00 0.54 -0.14 -0.55 8.40 8.25 3hgxB1 ASP 18 HA 0.00 0.01 0.47 -0.75 4.63 4.36 3hgxB1 ASP 18 HB2 0.00 0.13 0.17 -0.04 2.71 2.98 3hgxB1 ASP 18 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 3hgxB1 ARG 19 H 0.00 0.41 -0.22 -0.55 8.46 8.11 3hgxB1 ARG 19 HA 0.01 0.01 0.47 -0.75 4.34 4.08 3hgxB1 ARG 19 HB2 0.00 0.09 0.17 -0.04 1.90 2.12 3hgxB1 ARG 19 HB3 0.00 0.13 0.19 -0.04 1.80 2.08 3hgxB1 ARG 19 HG2 0.00 0.02 0.00 -0.04 1.67 1.66 3hgxB1 ARG 19 HG3 0.01 -0.03 -0.17 -0.04 1.67 1.44 3hgxB1 ARG 19 HD2 0.00 0.00 0.05 -0.04 3.22 3.24 3hgxB1 ARG 19 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 3hgxB1 ILE 20 H 0.01 0.56 -0.11 -0.55 8.25 8.16 3hgxB1 ILE 20 HA 0.01 0.01 0.45 -0.75 4.18 3.90 3hgxB1 ILE 20 HB 0.01 0.08 0.23 -0.04 1.89 2.17 3hgxB1 ILE 20 HG12 0.01 -0.04 0.05 -0.04 1.49 1.47 3hgxB1 ILE 20 HG13 0.01 0.04 0.09 -0.04 1.21 1.30 3hgxB1 ILE 20 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 3hgxB1 ILE 20 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 3hgxB1 ASP 21 H 0.01 0.71 -0.08 -0.55 8.40 8.49 3hgxB1 ASP 21 HA 0.01 -0.01 0.49 -0.75 4.63 4.37 3hgxB1 ASP 21 HB2 0.00 0.12 0.19 -0.04 2.71 2.98 3hgxB1 ASP 21 HB3 0.00 -0.07 0.04 -0.04 2.70 2.64 3hgxB1 LEU 22 H 0.01 0.54 -0.22 -0.55 8.37 8.15 3hgxB1 LEU 22 HA 0.01 -0.01 0.45 -0.75 4.35 4.04 3hgxB1 LEU 22 HB2 0.01 0.19 0.18 -0.04 1.64 1.97 3hgxB1 LEU 22 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 3hgxB1 LEU 22 HG 0.00 -0.01 0.03 -0.04 1.64 1.63 3hgxB1 LEU 22 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 3hgxB1 LEU 22 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 3hgxB1 ASP 23 H 0.01 0.56 -0.10 -0.55 8.40 8.32 3hgxB1 ASP 23 HA 0.02 -0.01 0.47 -0.75 4.63 4.36 3hgxB1 ASP 23 HB2 0.01 0.19 0.22 -0.04 2.71 3.09 3hgxB1 ASP 23 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 3hgxB1 ILE 24 H 0.01 0.53 -0.17 -0.55 8.25 8.08 3hgxB1 ILE 24 HA 0.02 -0.00 0.53 -0.75 4.18 3.97 3hgxB1 ILE 24 HB 0.01 0.13 0.20 -0.04 1.89 2.19 3hgxB1 ILE 24 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 3hgxB1 ILE 24 HG13 0.02 0.12 0.07 -0.04 1.21 1.38 3hgxB1 ILE 24 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3hgxB1 ILE 24 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.81 3hgxB1 VAL 25 H 0.01 0.63 -0.01 -0.55 8.24 8.32 3hgxB1 VAL 25 HA 0.01 -0.02 0.45 -0.75 4.13 3.82 3hgxB1 VAL 25 HB 0.01 0.09 0.15 -0.04 2.12 2.32 3hgxB1 VAL 25 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 3hgxB1 VAL 25 HG23 -0.01 0.07 0.07 -0.04 0.95 1.04 3hgxB1 GLN 26 H 0.02 0.68 -0.18 -0.55 8.47 8.45 3hgxB1 GLN 26 HA 0.04 -0.01 0.47 -0.75 4.36 4.11 3hgxB1 GLN 26 HB2 0.02 0.09 0.20 -0.04 2.15 2.43 3hgxB1 GLN 26 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 3hgxB1 GLN 26 HG2 0.02 -0.06 0.03 -0.04 2.40 2.36 3hgxB1 GLN 26 HG3 0.02 0.09 0.05 -0.04 2.39 2.51 3hgxB1 GLN 26 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 3hgxB1 GLN 26 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 3hgxB1 ALA 27 H 0.04 0.71 -0.04 -0.55 8.40 8.56 3hgxB1 ALA 27 HA 0.06 -0.01 0.50 -0.75 4.34 4.14 3hgxB1 ALA 27 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 3hgxB1 LEU 28 H 0.06 0.71 0.03 -0.55 8.37 8.63 3hgxB1 LEU 28 HA 0.14 -0.03 0.52 -0.75 4.35 4.22 3hgxB1 LEU 28 HB2 0.08 0.14 0.16 -0.04 1.64 1.97 3hgxB1 LEU 28 HB3 0.22 -0.06 0.01 -0.04 1.64 1.77 3hgxB1 LEU 28 HG 0.04 0.09 0.08 -0.04 1.64 1.81 3hgxB1 LEU 28 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 3hgxB1 LEU 28 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 3hgxB1 GLY 29 H 0.09 0.62 -0.24 -0.55 8.43 8.36 3hgxB1 GLY 29 HA2 0.13 -0.03 0.47 -0.51 4.01 4.07 3hgxB1 GLY 29 HA3 0.08 0.08 0.34 -0.51 4.01 4.00 3hgxB1 ARG 30 H 0.10 0.49 -0.12 -0.55 8.46 8.38 3hgxB1 ARG 30 HA 0.09 0.01 0.49 -0.75 4.34 4.18 3hgxB1 ARG 30 HB2 0.09 0.08 0.15 -0.04 1.90 2.18 3hgxB1 ARG 30 HB3 0.13 0.08 0.13 -0.04 1.80 2.10 3hgxB1 ARG 30 HG2 0.14 -0.00 0.02 -0.04 1.67 1.78 3hgxB1 ARG 30 HG3 0.31 -0.04 -0.03 -0.04 1.67 1.87 3hgxB1 ARG 30 HD2 0.02 -0.07 0.14 -0.04 3.22 3.28 3hgxB1 ARG 30 HD3 0.05 0.02 0.03 -0.04 3.22 3.28 3hgxB1 ARG 31 H 0.16 0.66 -0.02 -0.55 8.46 8.70 3hgxB1 ARG 31 HA 0.20 -0.01 0.48 -0.75 4.34 4.25 3hgxB1 ARG 31 HB2 0.05 0.10 0.13 -0.04 1.90 2.15 3hgxB1 ARG 31 HB3 0.09 0.14 0.12 -0.04 1.80 2.11 3hgxB1 ARG 31 HG2 -0.17 -0.06 -0.02 -0.04 1.67 1.38 3hgxB1 ARG 31 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.59 3hgxB1 ARG 31 HD2 -0.18 0.00 -0.02 -0.04 3.22 2.98 3hgxB1 ARG 31 HD3 -1.19 0.00 -0.04 -0.04 3.22 1.95 3hgxB1 MET 32 H 0.31 0.47 -0.33 -0.55 8.47 8.37 3hgxB1 MET 32 HA 0.39 -0.01 0.39 -0.75 4.52 4.53 3hgxB1 MET 32 HB2 0.29 0.07 0.11 -0.04 2.15 2.58 3hgxB1 MET 32 HB3 0.14 0.17 0.10 -0.04 2.03 2.40 3hgxB1 MET 32 HG2 0.04 0.01 0.00 -0.04 2.63 2.63 3hgxB1 MET 32 HG3 -0.00 -0.02 -0.08 -0.04 2.56 2.42 3hgxB1 MET 32 HE3 -0.60 0.01 -0.02 -0.04 2.10 1.45 3hgxB1 ASP 33 H 0.08 0.33 -0.23 -0.55 8.40 8.03 3hgxB1 ASP 33 HA -0.09 0.03 0.54 -0.75 4.63 4.34 3hgxB1 ASP 33 HB2 -0.13 0.26 0.20 -0.04 2.71 3.00 3hgxB1 ASP 33 HB3 -0.23 -0.04 0.04 -0.04 2.70 2.43 3hgxB1 TYR 34 H 0.14 0.38 -0.17 -0.55 8.29 8.09 3hgxB1 TYR 34 HA 0.03 0.05 0.56 -0.75 4.56 4.45 3hgxB1 TYR 34 HB2 0.04 0.13 0.13 -0.04 3.06 3.31 3hgxB1 TYR 34 HB3 0.04 -0.03 0.01 -0.04 2.98 2.96 3hgxB1 TYR 34 HD2 0.04 0.08 0.01 -0.04 7.15 7.24 3hgxB1 TYR 34 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 3hgxB1 VAL 35 H 0.16 0.42 -0.12 -0.55 8.24 8.14 3hgxB1 VAL 35 HA 0.12 0.06 0.53 -0.75 4.13 4.08 3hgxB1 VAL 35 HB 0.26 0.04 0.16 -0.04 2.12 2.54 3hgxB1 VAL 35 HG13 0.14 -0.02 -0.11 -0.04 0.97 0.94 3hgxB1 VAL 35 HG23 0.17 0.02 -0.02 -0.04 0.95 1.07 3hgxB1 LYS 36 H -0.07 0.65 -0.05 -0.55 8.42 8.39 3hgxB1 LYS 36 HA -0.34 0.02 0.52 -0.75 4.32 3.76 3hgxB1 LYS 36 HB2 -0.34 0.14 0.17 -0.04 1.87 1.80 3hgxB1 LYS 36 HB3 -1.06 -0.03 -0.02 -0.04 1.79 0.64 3hgxB1 LYS 36 HG2 -1.01 -0.06 0.05 -0.04 1.46 0.40 3hgxB1 LYS 36 HG3 -0.28 0.01 0.04 -0.04 1.46 1.19 3hgxB1 LYS 36 HD2 -0.19 0.03 -0.04 -0.04 1.69 1.45 3hgxB1 LYS 36 HD3 -0.37 -0.02 -0.00 -0.04 1.68 1.25 3hgxB1 LYS 36 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 3hgxB1 LYS 36 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 3hgxB1 ALA 37 H -0.09 0.39 -0.26 -0.55 8.40 7.89 3hgxB1 ALA 37 HA -0.07 0.04 0.47 -0.75 4.34 4.02 3hgxB1 ALA 37 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3hgxB1 ALA 38 H 0.07 0.32 -0.55 -0.55 8.40 7.70 3hgxB1 ALA 38 HA 0.31 0.01 0.41 -0.75 4.34 4.32 3hgxB1 ALA 38 HB3 0.14 0.07 0.11 -0.04 1.41 1.69 3hgxB1 SER 39 H 0.07 0.40 -0.46 -0.55 8.46 7.92 3hgxB1 SER 39 HA 0.23 0.02 0.34 -0.75 4.49 4.32 3hgxB1 SER 39 HB2 0.51 -0.11 0.06 -0.04 3.95 4.37 3hgxB1 SER 39 HB3 0.28 0.01 0.11 -0.04 3.93 4.29 3hgxB1 ARG 40 H -0.14 0.37 -0.41 -0.55 8.46 7.72 3hgxB1 ARG 40 HA -0.07 0.08 0.44 -0.75 4.34 4.04 3hgxB1 ARG 40 HB2 -0.78 0.16 0.08 -0.04 1.90 1.32 3hgxB1 ARG 40 HB3 -0.41 -0.05 0.05 -0.04 1.80 1.35 3hgxB1 ARG 40 HG2 -0.10 -0.01 0.01 -0.04 1.67 1.52 3hgxB1 ARG 40 HG3 -0.09 0.03 0.03 -0.04 1.67 1.60 3hgxB1 ARG 40 HD2 -0.12 -0.04 0.02 -0.04 3.22 3.04 3hgxB1 ARG 40 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.10 3hgxB1 PHE 41 H -0.10 0.36 -0.41 -0.55 8.34 7.63 3hgxB1 PHE 41 HA 0.08 0.13 0.68 -0.75 4.62 4.75 3hgxB1 PHE 41 HB2 0.06 0.09 0.10 -0.04 3.15 3.36 3hgxB1 PHE 41 HB3 0.05 -0.06 0.15 -0.04 3.06 3.16 3hgxB1 PHE 41 HD2 0.05 0.03 -0.02 -0.04 7.28 7.30 3hgxB1 PHE 41 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 3hgxB1 PHE 41 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.26 3hgxB1 ALA 42 H 0.19 0.40 -0.57 -0.55 8.40 7.87 3hgxB1 ALA 42 HA 0.09 0.07 0.81 -0.75 4.34 4.56 3hgxB1 ALA 42 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 3hgxB1 ALA 43 H 0.07 0.15 0.06 -0.55 8.40 8.13 3hgxB1 ALA 43 HA 0.17 0.15 0.39 -0.75 4.34 4.30 3hgxB1 ALA 43 HB3 0.06 -0.00 0.07 -0.04 1.41 1.50 3hgxB1 SER 44 H -0.11 0.17 -0.15 -0.55 8.46 7.82 3hgxB1 SER 44 HA -0.17 0.21 0.55 -0.75 4.49 4.33 3hgxB1 SER 44 HB2 -0.16 -0.08 0.14 -0.04 3.95 3.82 3hgxB1 SER 44 HB3 -0.02 0.20 -0.12 -0.04 3.93 3.94 3hgxB1 GLU 45 H -0.95 0.19 0.13 -0.55 8.60 7.42 3hgxB1 GLU 45 HA -1.07 0.17 0.51 -0.75 4.29 3.15 3hgxB1 GLU 45 HB2 -0.71 0.02 0.10 -0.04 2.09 1.46 3hgxB1 GLU 45 HB3 -0.36 -0.02 0.12 -0.04 1.99 1.69 3hgxB1 GLU 45 HG2 -0.19 0.02 -0.18 -0.04 2.34 1.95 3hgxB1 GLU 45 HG3 -0.19 0.03 0.10 -0.04 2.34 2.23 3hgxB1 ALA 46 H -0.27 0.06 -0.17 -0.55 8.40 7.48 3hgxB1 ALA 46 HA -0.13 0.16 0.55 -0.75 4.34 4.16 3hgxB1 ALA 46 HB3 -0.09 0.02 0.04 -0.04 1.41 1.34 3hgxB1 ALA 47 H -0.23 0.24 -0.46 -0.55 8.40 7.40 3hgxB1 ALA 47 HA -0.07 0.10 0.49 -0.75 4.34 4.10 3hgxB1 ALA 47 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 3hgxB1 ILE 48 H -0.19 0.17 -0.46 -0.55 8.25 7.22 3hgxB1 ILE 48 HA -0.05 0.11 0.33 -0.75 4.18 3.82 3hgxB1 ILE 48 HB -0.15 0.16 0.14 -0.04 1.89 2.00 3hgxB1 ILE 48 HG12 -0.08 0.04 -0.05 -0.04 1.49 1.35 3hgxB1 ILE 48 HG13 -0.34 -0.01 0.02 -0.04 1.21 0.84 3hgxB1 ILE 48 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3hgxB1 ILE 48 HD13 -0.34 -0.01 -0.02 -0.04 0.88 0.47 3hgxB1 PRO 49 HA -0.00 0.06 0.22 -0.51 4.44 4.20 3hgxB1 PRO 49 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 3hgxB1 PRO 49 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 3hgxB1 PRO 49 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 3hgxB1 PRO 49 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 3hgxB1 PRO 49 HD2 -0.07 0.32 -0.16 -0.04 3.68 3.73 3hgxB1 PRO 49 HD3 -0.10 0.20 0.12 -0.04 3.65 3.83 3hgxB1 ALA 50 H -0.02 0.14 -0.56 -0.55 8.40 7.41 3hgxB1 ALA 50 HA -0.01 0.00 0.31 -0.75 4.34 3.89 3hgxB1 ALA 50 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 3hgxB1 PRO 51 HA 0.00 0.12 0.28 -0.51 4.44 4.33 3hgxB1 PRO 51 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 3hgxB1 PRO 51 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 3hgxB1 PRO 51 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 3hgxB1 PRO 51 HG3 0.01 0.07 -0.03 -0.04 2.03 2.05 3hgxB1 PRO 51 HD2 -0.01 0.08 0.12 -0.04 3.68 3.83 3hgxB1 PRO 51 HD3 -0.01 0.12 0.04 -0.04 3.65 3.76 3hgxB1 GLU 52 H -0.01 0.15 -0.18 -0.55 8.60 8.01 3hgxB1 GLU 52 HA -0.02 0.08 0.42 -0.75 4.29 4.02 3hgxB1 GLU 52 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 3hgxB1 GLU 52 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 3hgxB1 GLU 52 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.22 3hgxB1 GLU 52 HG3 -0.02 0.00 0.03 -0.04 2.34 2.32 3hgxB1 ARG 53 H -0.02 0.27 -0.20 -0.55 8.46 7.95 3hgxB1 ARG 53 HA -0.03 0.05 0.45 -0.75 4.34 4.06 3hgxB1 ARG 53 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.90 3hgxB1 ARG 53 HB3 -0.02 0.26 0.19 -0.04 1.80 2.20 3hgxB1 ARG 53 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.66 3hgxB1 ARG 53 HG3 -0.03 0.00 -0.25 -0.04 1.67 1.35 3hgxB1 ARG 53 HD2 -0.04 -0.08 0.06 -0.04 3.22 3.13 3hgxB1 ARG 53 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 3hgxB1 VAL 54 H -0.03 0.41 0.01 -0.55 8.24 8.08 3hgxB1 VAL 54 HA -0.06 0.03 0.50 -0.75 4.13 3.85 3hgxB1 VAL 54 HB -0.03 0.05 0.15 -0.04 2.12 2.25 3hgxB1 VAL 54 HG13 -0.09 -0.02 -0.06 -0.04 0.97 0.76 3hgxB1 VAL 54 HG23 -0.09 0.06 0.04 -0.04 0.95 0.92 3hgxB1 ALA 55 H -0.02 0.67 -0.04 -0.55 8.40 8.46 3hgxB1 ALA 55 HA -0.03 -0.02 0.34 -0.75 4.34 3.89 3hgxB1 ALA 55 HB3 -0.02 0.00 0.10 -0.04 1.41 1.46 3hgxB1 ALA 56 H -0.05 0.33 -0.42 -0.55 8.40 7.72 3hgxB1 ALA 56 HA -0.07 0.06 0.69 -0.75 4.34 4.26 3hgxB1 ALA 56 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 3hgxB1 MET 57 H -0.08 0.62 0.03 -0.55 8.47 8.48 3hgxB1 MET 57 HA -0.19 -0.01 0.48 -0.75 4.52 4.05 3hgxB1 MET 57 HB2 -0.08 0.17 0.29 -0.04 2.15 2.49 3hgxB1 MET 57 HB3 -0.13 -0.11 -0.05 -0.04 2.03 1.71 3hgxB1 MET 57 HG2 -0.08 -0.08 0.05 -0.04 2.63 2.48 3hgxB1 MET 57 HG3 -0.07 0.18 0.08 -0.04 2.56 2.70 3hgxB1 MET 57 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.00 3hgxB1 LEU 58 H -0.10 0.46 -0.23 -0.55 8.37 7.96 3hgxB1 LEU 58 HA -0.13 -0.01 0.27 -0.75 4.35 3.72 3hgxB1 LEU 58 HB2 -0.05 0.14 0.09 -0.04 1.64 1.78 3hgxB1 LEU 58 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.45 3hgxB1 LEU 58 HG -0.04 0.21 0.02 -0.04 1.64 1.79 3hgxB1 LEU 58 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3hgxB1 LEU 58 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 3hgxB1 PRO 59 HA -0.13 -0.02 0.58 -0.51 4.44 4.37 3hgxB1 PRO 59 HB2 -0.12 0.03 -0.04 -0.04 2.28 2.11 3hgxB1 PRO 59 HB3 -0.08 -0.01 0.11 -0.04 2.02 2.00 3hgxB1 PRO 59 HG2 -0.12 0.17 0.07 -0.04 2.03 2.11 3hgxB1 PRO 59 HG3 -0.08 0.05 0.12 -0.04 2.03 2.08 3hgxB1 PRO 59 HD2 -0.10 0.11 -0.12 -0.04 3.68 3.53 3hgxB1 PRO 59 HD3 -0.07 0.07 0.12 -0.04 3.65 3.73 3hgxB1 GLU 60 H -0.30 0.36 -0.50 -0.55 8.60 7.62 3hgxB1 GLU 60 HA -0.52 0.01 0.53 -0.75 4.29 3.55 3hgxB1 GLU 60 HB2 -0.36 0.08 0.13 -0.04 2.09 1.90 3hgxB1 GLU 60 HB3 -0.58 0.24 0.22 -0.04 1.99 1.83 3hgxB1 GLU 60 HG2 -1.96 -0.03 -0.13 -0.04 2.34 0.18 3hgxB1 GLU 60 HG3 -0.64 -0.05 0.06 -0.04 2.34 1.66 3hgxB1 ARG 61 H -0.55 0.58 0.05 -0.55 8.46 7.99 3hgxB1 ARG 61 HA -0.63 0.03 0.48 -0.75 4.34 3.46 3hgxB1 ARG 61 HB2 -0.34 0.12 0.16 -0.04 1.90 1.80 3hgxB1 ARG 61 HB3 -0.33 -0.05 -0.10 -0.04 1.80 1.28 3hgxB1 ARG 61 HG2 -1.84 -0.03 0.01 -0.04 1.67 -0.23 3hgxB1 ARG 61 HG3 -0.56 -0.02 0.03 -0.04 1.67 1.08 3hgxB1 ARG 61 HD2 -0.40 0.31 -0.03 -0.04 3.22 3.06 3hgxB1 ARG 61 HD3 -0.36 -0.06 -0.05 -0.04 3.22 2.71 3hgxB1 ALA 62 H -0.22 0.53 -0.15 -0.55 8.40 8.01 3hgxB1 ALA 62 HA -0.03 -0.03 0.43 -0.75 4.34 3.95 3hgxB1 ALA 62 HB3 -0.07 0.01 0.07 -0.04 1.41 1.39 3hgxB1 ARG 63 H -0.22 0.55 -0.17 -0.55 8.46 8.06 3hgxB1 ARG 63 HA -0.03 -0.01 0.57 -0.75 4.34 4.13 3hgxB1 ARG 63 HB2 -0.11 0.01 0.14 -0.04 1.90 1.90 3hgxB1 ARG 63 HB3 -0.25 0.17 0.19 -0.04 1.80 1.86 3hgxB1 ARG 63 HG2 0.07 -0.01 -0.22 -0.04 1.67 1.47 3hgxB1 ARG 63 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 3hgxB1 ARG 63 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 3hgxB1 ARG 63 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3hgxB1 TRP 64 H -0.19 0.46 -0.11 -0.55 7.97 7.59 3hgxB1 TRP 64 HA -0.03 0.01 0.35 -0.75 4.62 4.19 3hgxB1 TRP 64 HB2 -0.09 0.11 0.14 -0.04 3.23 3.35 3hgxB1 TRP 64 HB3 -0.05 -0.03 -0.01 -0.04 3.23 3.10 3hgxB1 TRP 64 HD1 -0.04 -0.05 -0.03 -0.04 7.22 7.05 3hgxB1 TRP 64 HE1 -0.06 -0.03 -0.01 -0.04 10.20 10.07 3hgxB1 TRP 64 HE3 -0.25 -0.01 -0.01 -0.04 7.59 7.29 3hgxB1 TRP 64 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.28 3hgxB1 TRP 64 HZ3 -0.26 -0.02 -0.04 -0.04 7.13 6.77 3hgxB1 TRP 64 HH2 -0.12 -0.01 -0.03 -0.04 7.19 6.99 3hgxB1 ALA 65 H 0.14 0.51 -0.23 -0.55 8.40 8.28 3hgxB1 ALA 65 HA 0.13 0.01 0.38 -0.75 4.34 4.11 3hgxB1 ALA 65 HB3 0.10 0.05 0.01 -0.04 1.41 1.53 3hgxB1 GLU 66 H 0.07 0.38 -0.18 -0.55 8.60 8.32 3hgxB1 GLU 66 HA 0.05 0.09 0.48 -0.75 4.29 4.15 3hgxB1 GLU 66 HB2 0.04 0.15 0.25 -0.04 2.09 2.49 3hgxB1 GLU 66 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 3hgxB1 GLU 66 HG2 0.03 -0.06 0.10 -0.04 2.34 2.37 3hgxB1 GLU 66 HG3 0.03 0.05 0.15 -0.04 2.34 2.53 3hgxB1 GLU 67 H 0.09 0.54 -0.08 -0.55 8.60 8.61 3hgxB1 GLU 67 HA 0.05 0.00 0.44 -0.75 4.29 4.02 3hgxB1 GLU 67 HB2 0.13 0.12 0.12 -0.04 2.09 2.42 3hgxB1 GLU 67 HB3 0.06 -0.05 0.14 -0.04 1.99 2.09 3hgxB1 GLU 67 HG2 0.06 -0.05 0.04 -0.04 2.34 2.35 3hgxB1 GLU 67 HG3 0.09 0.08 0.04 -0.04 2.34 2.51 3hgxB1 ASN 68 H 0.07 0.26 -0.87 -0.55 8.53 7.45 3hgxB1 ASN 68 HA 0.03 0.15 0.90 -0.75 4.76 5.09 3hgxB1 ASN 68 HB2 0.08 0.08 0.06 -0.04 2.88 3.06 3hgxB1 ASN 68 HB3 0.05 -0.09 0.15 -0.04 2.79 2.86 3hgxB1 ASN 68 HD21 -0.02 -0.09 -0.10 -0.04 7.03 6.77 3hgxB1 ASN 68 HD22 0.08 0.47 -0.11 -0.04 7.74 8.14 3hgxB1 GLY 69 H 0.05 0.40 -0.02 -0.55 8.43 8.30 3hgxB1 GLY 69 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 3hgxB1 GLY 69 HA3 0.03 0.04 0.45 -0.51 4.01 4.03 3hgxB1 LEU 70 H 0.06 0.49 0.08 -0.55 8.37 8.45 3hgxB1 LEU 70 HA 0.06 0.13 0.98 -0.75 4.35 4.77 3hgxB1 LEU 70 HB2 0.11 -0.04 -0.09 -0.04 1.64 1.58 3hgxB1 LEU 70 HB3 0.13 -0.04 -0.01 -0.04 1.64 1.68 3hgxB1 LEU 70 HG 0.08 0.12 -0.45 -0.04 1.64 1.34 3hgxB1 LEU 70 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.94 3hgxB1 LEU 70 HD23 0.08 0.02 -0.06 -0.04 0.89 0.88 3hgxB1 ASP 71 H 0.06 0.13 0.11 -0.55 8.40 8.16 3hgxB1 ASP 71 HA 0.05 0.06 0.57 -0.75 4.63 4.56 3hgxB1 ASP 71 HB2 0.07 -0.02 0.12 -0.04 2.71 2.84 3hgxB1 ASP 71 HB3 0.06 -0.03 0.04 -0.04 2.70 2.73 3hgxB1 ALA 72 H 0.05 0.14 0.19 -0.55 8.40 8.23 3hgxB1 ALA 72 HA 0.07 0.11 0.40 -0.75 4.34 4.16 3hgxB1 ALA 72 HB3 0.02 0.03 0.15 -0.04 1.41 1.56 3hgxB1 PRO 73 HA 0.04 0.04 0.27 -0.51 4.44 4.29 3hgxB1 PRO 73 HB2 0.08 0.01 0.04 -0.04 2.28 2.37 3hgxB1 PRO 73 HB3 0.05 0.07 0.05 -0.04 2.02 2.15 3hgxB1 PRO 73 HG2 0.04 0.08 0.06 -0.04 2.03 2.17 3hgxB1 PRO 73 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 3hgxB1 PRO 73 HD2 0.06 0.06 0.03 -0.04 3.68 3.78 3hgxB1 PRO 73 HD3 0.03 0.12 0.20 -0.04 3.65 3.97 3hgxB1 PHE 74 H 0.22 0.15 -0.29 -0.55 8.34 7.86 3hgxB1 PHE 74 HA 0.03 0.06 0.47 -0.75 4.62 4.42 3hgxB1 PHE 74 HB2 0.02 -0.00 0.06 -0.04 3.15 3.19 3hgxB1 PHE 74 HB3 0.03 0.09 0.05 -0.04 3.06 3.18 3hgxB1 PHE 74 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 3hgxB1 PHE 74 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 3hgxB1 PHE 74 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 3hgxB1 VAL 75 H 0.10 0.42 -0.02 -0.55 8.24 8.20 3hgxB1 VAL 75 HA -0.29 0.03 0.46 -0.75 4.13 3.59 3hgxB1 VAL 75 HB 0.10 0.08 0.12 -0.04 2.12 2.37 3hgxB1 VAL 75 HG13 0.24 -0.01 -0.09 -0.04 0.97 1.07 3hgxB1 VAL 75 HG23 0.19 0.02 0.00 -0.04 0.95 1.13 3hgxB1 GLU 76 H 0.02 0.52 -0.13 -0.55 8.60 8.47 3hgxB1 GLU 76 HA 0.04 0.04 0.41 -0.75 4.29 4.02 3hgxB1 GLU 76 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.97 3hgxB1 GLU 76 HB3 0.01 0.11 0.02 -0.04 1.99 2.09 3hgxB1 GLU 76 HG2 0.00 -0.00 -0.16 -0.04 2.34 2.14 3hgxB1 GLU 76 HG3 -0.03 0.02 -0.05 -0.04 2.34 2.23 3hgxB1 GLY 77 H -0.04 0.59 -0.18 -0.55 8.43 8.25 3hgxB1 GLY 77 HA2 0.00 -0.01 0.39 -0.51 4.01 3.88 3hgxB1 GLY 77 HA3 -0.03 0.08 0.31 -0.51 4.01 3.87 3hgxB1 LEU 78 H -0.32 0.61 -0.11 -0.55 8.37 8.01 3hgxB1 LEU 78 HA -0.22 0.00 0.53 -0.75 4.35 3.91 3hgxB1 LEU 78 HB2 -0.82 0.09 0.16 -0.04 1.64 1.03 3hgxB1 LEU 78 HB3 -0.38 0.13 0.17 -0.04 1.64 1.52 3hgxB1 LEU 78 HG -0.41 -0.04 -0.12 -0.04 1.64 1.03 3hgxB1 LEU 78 HD13 -0.18 -0.01 0.05 -0.04 0.93 0.75 3hgxB1 LEU 78 HD23 -0.24 -0.00 -0.02 -0.04 0.89 0.59 3hgxB1 PHE 79 H 0.05 0.58 -0.13 -0.55 8.34 8.29 3hgxB1 PHE 79 HA -0.02 -0.01 0.53 -0.75 4.62 4.37 3hgxB1 PHE 79 HB2 -0.06 0.13 0.16 -0.04 3.15 3.35 3hgxB1 PHE 79 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.96 3hgxB1 PHE 79 HD2 -0.03 0.10 0.02 -0.04 7.28 7.33 3hgxB1 PHE 79 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 3hgxB1 PHE 79 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 3hgxB1 ALA 80 H 0.07 0.55 -0.13 -0.55 8.40 8.34 3hgxB1 ALA 80 HA 0.08 -0.00 0.51 -0.75 4.34 4.17 3hgxB1 ALA 80 HB3 0.09 0.06 0.11 -0.04 1.41 1.62 3hgxB1 GLN 81 H 0.03 0.49 -0.18 -0.55 8.47 8.26 3hgxB1 GLN 81 HA 0.14 0.01 0.47 -0.75 4.36 4.22 3hgxB1 GLN 81 HB2 -0.03 0.18 0.20 -0.04 2.15 2.46 3hgxB1 GLN 81 HB3 0.02 -0.06 0.05 -0.04 2.02 2.00 3hgxB1 GLN 81 HG2 0.04 -0.06 0.03 -0.04 2.40 2.38 3hgxB1 GLN 81 HG3 0.03 0.13 0.10 -0.04 2.39 2.61 3hgxB1 GLN 81 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3hgxB1 GLN 81 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 3hgxB1 ILE 82 H -0.00 0.46 -0.09 -0.55 8.25 8.07 3hgxB1 ILE 82 HA 0.21 0.01 0.46 -0.75 4.18 4.12 3hgxB1 ILE 82 HB -0.07 0.05 0.22 -0.04 1.89 2.05 3hgxB1 ILE 82 HG12 -0.07 -0.04 0.02 -0.04 1.49 1.36 3hgxB1 ILE 82 HG13 -0.14 0.07 0.07 -0.04 1.21 1.16 3hgxB1 ILE 82 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 3hgxB1 ILE 82 HD13 -0.65 -0.02 -0.11 -0.04 0.88 0.06 3hgxB1 ILE 83 H 0.10 0.80 0.03 -0.55 8.25 8.63 3hgxB1 ILE 83 HA 0.10 -0.01 0.33 -0.75 4.18 3.84 3hgxB1 ILE 83 HB -0.07 0.09 0.16 -0.04 1.89 2.03 3hgxB1 ILE 83 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 3hgxB1 ILE 83 HG13 0.13 0.04 0.12 -0.04 1.21 1.46 3hgxB1 ILE 83 HG23 -0.13 -0.02 -0.08 -0.04 0.93 0.66 3hgxB1 ILE 83 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 3hgxB1 HIS 84 H 0.12 0.54 -0.18 -0.55 8.41 8.35 3hgxB1 HIS 84 HA 0.09 0.01 0.54 -0.75 4.63 4.52 3hgxB1 HIS 84 HB2 0.11 0.14 0.13 -0.04 3.26 3.60 3hgxB1 HIS 84 HB3 0.09 -0.06 0.03 -0.04 3.20 3.21 3hgxB1 HIS 84 HD2 0.05 0.12 0.02 -0.04 6.97 7.12 3hgxB1 HIS 84 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 3hgxB1 TRP 85 H 0.42 0.51 -0.16 -0.55 7.97 8.19 3hgxB1 TRP 85 HA 0.05 0.01 0.57 -0.75 4.62 4.50 3hgxB1 TRP 85 HB2 0.05 0.08 0.16 -0.04 3.23 3.48 3hgxB1 TRP 85 HB3 0.07 0.09 0.18 -0.04 3.23 3.54 3hgxB1 TRP 85 HD1 0.00 -0.00 0.04 -0.04 7.22 7.21 3hgxB1 TRP 85 HE1 -0.03 -0.01 -0.00 -0.04 10.20 10.12 3hgxB1 TRP 85 HE3 -0.68 0.06 -0.12 -0.04 7.59 6.80 3hgxB1 TRP 85 HZ2 -0.07 -0.00 -0.02 -0.04 7.44 7.31 3hgxB1 TRP 85 HZ3 -0.59 0.02 -0.05 -0.04 7.13 6.47 3hgxB1 TRP 85 HH2 -0.13 0.01 -0.03 -0.04 7.19 7.00 3hgxB1 TYR 86 H 0.58 0.62 -0.02 -0.55 8.29 8.91 3hgxB1 TYR 86 HA -0.13 -0.01 0.49 -0.75 4.56 4.16 3hgxB1 TYR 86 HB2 0.11 0.13 0.12 -0.04 3.06 3.38 3hgxB1 TYR 86 HB3 0.06 -0.03 -0.02 -0.04 2.98 2.95 3hgxB1 TYR 86 HD2 0.22 0.23 0.02 -0.04 7.15 7.58 3hgxB1 TYR 86 HE2 0.19 -0.04 -0.09 -0.04 6.85 6.87 3hgxB1 ILE 87 H 0.12 0.63 -0.09 -0.55 8.25 8.36 3hgxB1 ILE 87 HA 0.03 0.05 0.45 -0.75 4.18 3.96 3hgxB1 ILE 87 HB 0.09 0.09 0.17 -0.04 1.89 2.20 3hgxB1 ILE 87 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 3hgxB1 ILE 87 HG13 0.01 0.22 0.08 -0.04 1.21 1.48 3hgxB1 ILE 87 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 3hgxB1 ILE 87 HD13 -0.11 -0.04 -0.03 -0.04 0.88 0.66 3hgxB1 ALA 88 H -0.04 0.52 -0.17 -0.55 8.40 8.16 3hgxB1 ALA 88 HA -0.05 -0.01 0.42 -0.75 4.34 3.94 3hgxB1 ALA 88 HB3 -0.11 0.03 0.14 -0.04 1.41 1.43 3hgxB1 GLU 89 H -0.43 0.64 -0.06 -0.55 8.60 8.21 3hgxB1 GLU 89 HA -0.32 -0.00 0.57 -0.75 4.29 3.78 3hgxB1 GLU 89 HB2 -0.64 0.08 0.17 -0.04 2.09 1.65 3hgxB1 GLU 89 HB3 -0.47 -0.04 0.01 -0.04 1.99 1.45 3hgxB1 GLU 89 HG2 -2.01 0.17 0.04 -0.04 2.34 0.50 3hgxB1 GLU 89 HG3 -2.17 -0.03 -0.02 -0.04 2.34 0.07 3hgxB1 GLN 90 H -0.08 0.65 -0.20 -0.55 8.47 8.30 3hgxB1 GLN 90 HA 0.06 0.02 0.49 -0.75 4.36 4.18 3hgxB1 GLN 90 HB2 0.05 0.07 0.07 -0.04 2.15 2.30 3hgxB1 GLN 90 HB3 0.03 0.09 0.12 -0.04 2.02 2.23 3hgxB1 GLN 90 HG2 0.14 -0.11 -0.15 -0.04 2.40 2.24 3hgxB1 GLN 90 HG3 0.10 0.07 0.02 -0.04 2.39 2.54 3hgxB1 GLN 90 HE21 0.06 0.01 -0.05 -0.04 6.97 6.95 3hgxB1 GLN 90 HE22 0.07 0.01 -0.05 -0.04 7.69 7.68 3hgxB1 ILE 91 H 0.00 0.60 -0.06 -0.55 8.25 8.24 3hgxB1 ILE 91 HA 0.10 -0.01 0.54 -0.75 4.18 4.05 3hgxB1 ILE 91 HB -0.01 0.16 0.19 -0.04 1.89 2.18 3hgxB1 ILE 91 HG12 -0.09 -0.04 0.12 -0.04 1.49 1.44 3hgxB1 ILE 91 HG13 -0.03 0.12 0.10 -0.04 1.21 1.36 3hgxB1 ILE 91 HG23 0.01 -0.04 -0.08 -0.04 0.93 0.79 3hgxB1 ILE 91 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 3hgxB1 LYS 92 H -0.01 0.50 -0.23 -0.55 8.42 8.12 3hgxB1 LYS 92 HA 0.03 -0.02 0.53 -0.75 4.32 4.10 3hgxB1 LYS 92 HB2 -0.05 0.08 0.15 -0.04 1.87 2.01 3hgxB1 LYS 92 HB3 -0.05 0.15 0.16 -0.04 1.79 2.01 3hgxB1 LYS 92 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.37 3hgxB1 LYS 92 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.41 3hgxB1 LYS 92 HD2 -0.08 0.02 0.01 -0.04 1.69 1.60 3hgxB1 LYS 92 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.58 3hgxB1 LYS 92 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3hgxB1 LYS 92 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3hgxB1 TYR 93 H 0.15 0.54 -0.13 -0.55 8.29 8.30 3hgxB1 TYR 93 HA -0.01 0.02 0.58 -0.75 4.56 4.40 3hgxB1 TYR 93 HB2 -0.02 0.03 0.14 -0.04 3.06 3.16 3hgxB1 TYR 93 HB3 0.03 0.12 0.19 -0.04 2.98 3.28 3hgxB1 TYR 93 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 3hgxB1 TYR 93 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.74 3hgxB1 TRP 94 H 0.34 0.78 -0.00 -0.55 7.97 8.55 3hgxB1 TRP 94 HA -0.02 0.09 0.48 -0.75 4.62 4.42 3hgxB1 TRP 94 HB2 0.05 0.15 0.13 -0.04 3.23 3.52 3hgxB1 TRP 94 HB3 0.00 -0.01 0.16 -0.04 3.23 3.34 3hgxB1 TRP 94 HD1 0.02 0.15 0.07 -0.04 7.22 7.42 3hgxB1 TRP 94 HE1 0.00 0.43 -0.05 -0.04 10.20 10.54 3hgxB1 TRP 94 HE3 -0.02 0.07 -0.32 -0.04 7.59 7.27 3hgxB1 TRP 94 HZ2 -0.00 0.23 -0.19 -0.04 7.44 7.43 3hgxB1 TRP 94 HZ3 -0.02 -0.13 -0.09 -0.04 7.13 6.85 3hgxB1 TRP 94 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 3hgxB1 ARG 95 H 0.26 0.77 -0.08 -0.55 8.46 8.86 3hgxB1 ARG 95 HA 0.14 -0.26 0.44 -0.75 4.34 3.91 3hgxB1 ARG 95 HB2 0.08 0.22 0.19 -0.04 1.90 2.35 3hgxB1 ARG 95 HB3 0.05 -0.05 0.02 -0.04 1.80 1.78 3hgxB1 ARG 95 HG2 0.24 -0.23 0.06 -0.04 1.67 1.70 3hgxB1 ARG 95 HG3 0.22 0.20 0.10 -0.04 1.67 2.15 3hgxB1 ARG 95 HD2 0.06 0.08 -0.01 -0.04 3.22 3.30 3hgxB1 ARG 95 HD3 0.06 -0.05 0.02 -0.04 3.22 3.21 3hgxB1 GLN 96 H -0.09 0.45 -0.30 -0.55 8.47 7.98 3hgxB1 GLN 96 HA -0.12 0.07 0.69 -0.75 4.36 4.25 3hgxB1 GLN 96 HB2 -0.12 -0.03 0.13 -0.04 2.15 2.09 3hgxB1 GLN 96 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.96 3hgxB1 GLN 96 HG2 -0.22 0.14 0.21 -0.04 2.40 2.49 3hgxB1 GLN 96 HG3 -0.25 -0.02 -0.04 -0.04 2.39 2.04 3hgxB1 GLN 96 HE21 0.05 -0.05 -0.05 -0.04 6.97 6.87 3hgxB1 GLN 96 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 3hgxB1 THR 97 H -0.35 0.30 -0.23 -0.55 8.28 7.45 3hgxB1 THR 97 HA -0.30 0.16 0.85 -0.75 4.39 4.34 3hgxB1 THR 97 HB -0.35 -0.04 0.07 -0.04 4.32 3.96 3hgxB1 THR 97 HG23 -0.77 -0.01 -0.03 -0.04 1.22 0.37 3hgxB1 ARG 98 H -0.52 0.29 0.04 -0.55 8.46 7.72 3hgxB1 ARG 98 HA -0.46 0.24 0.90 -0.75 4.34 4.27 3hgxB1 ARG 98 HB2 -2.42 0.02 0.02 -0.04 1.90 -0.52 3hgxB1 ARG 98 HB3 -1.21 -0.07 0.08 -0.04 1.80 0.56 3hgxB1 ARG 98 HG2 -0.68 -0.03 -0.47 -0.04 1.67 0.45 3hgxB1 ARG 98 HG3 -1.41 0.04 -0.06 -0.04 1.67 0.20 3hgxB1 ARG 98 HD2 -0.38 -0.07 0.06 -0.04 3.22 2.79 3hgxB1 ARG 98 HD3 -0.30 0.03 -0.02 -0.04 3.22 2.90 3hgxB1 GLY 99 H -0.30 0.37 -0.06 -0.55 8.43 7.89 3hgxB1 GLY 99 HA2 -0.09 0.15 0.25 -0.51 4.01 3.81 3hgxB1 GLY 99 HA3 -0.11 0.10 0.49 -0.51 4.01 3.98