============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 7 0.900 7.126 -18.735 -24.150 -99.200 -91.000 TYR 20 0.840 1.107 -17.297 -0.119 -99.200 -91.000 PHE 22 1.000 0.221 -12.161 3.792 -99.200 -91.000 HIS 33 0.900 -6.523 -31.200 -10.725 -99.200 -91.000 TYR 36 0.840 0.738 -28.202 -10.607 -99.200 -91.000 HIS 39 0.900 12.862 -26.353 -18.555 -99.200 -91.000 PHE 53 1.000 -2.625 -20.862 -5.437 -99.200 -91.000 PHE 60 1.000 0.328 -18.789 5.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi2A1 MET 1 HA 0.00 -0.04 0.18 -0.75 4.52 3.91 3hi2A1 MET 1 HB2 0.00 0.03 0.00 -0.04 2.15 2.15 3hi2A1 MET 1 HB3 -0.00 -0.02 0.02 -0.04 2.03 1.99 3hi2A1 MET 1 HG2 -0.01 -0.04 -0.06 -0.04 2.63 2.48 3hi2A1 MET 1 HG3 -0.01 -0.02 -0.44 -0.04 2.56 2.05 3hi2A1 MET 1 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.01 3hi2A1 LYS 2 H 0.01 0.10 0.03 -0.55 8.42 8.01 3hi2A1 LYS 2 HA 0.01 0.21 0.61 -0.75 4.32 4.40 3hi2A1 LYS 2 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.79 3hi2A1 LYS 2 HB3 0.03 -0.05 -0.32 -0.04 1.79 1.41 3hi2A1 LYS 2 HG2 0.01 0.03 -0.27 -0.04 1.46 1.19 3hi2A1 LYS 2 HG3 0.01 -0.06 -0.11 -0.04 1.46 1.26 3hi2A1 LYS 2 HD2 0.03 0.05 -0.10 -0.04 1.69 1.62 3hi2A1 LYS 2 HD3 0.00 0.12 -0.12 -0.04 1.68 1.64 3hi2A1 LYS 2 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 3hi2A1 LYS 2 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.87 3hi2A1 CYS 3 H -0.00 0.48 0.07 -0.55 8.50 8.50 3hi2A1 CYS 3 HA -0.04 0.15 0.34 -0.75 4.58 4.28 3hi2A1 CYS 3 HB2 -0.01 0.12 0.12 -0.04 2.97 3.16 3hi2A1 CYS 3 HB3 -0.03 -0.23 0.18 -0.04 2.97 2.85 3hi2A1 PRO 4 HA -0.06 0.18 0.48 -0.51 4.44 4.54 3hi2A1 PRO 4 HB2 -0.05 0.02 -0.11 -0.04 2.28 2.10 3hi2A1 PRO 4 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 3hi2A1 PRO 4 HG2 -0.05 0.03 0.02 -0.04 2.03 1.99 3hi2A1 PRO 4 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 3hi2A1 PRO 4 HD2 -0.06 -0.00 0.13 -0.04 3.68 3.71 3hi2A1 PRO 4 HD3 -0.04 0.25 0.14 -0.04 3.65 3.96 3hi2A1 VAL 5 H -0.17 -0.10 -0.27 -0.55 8.24 7.15 3hi2A1 VAL 5 HA -0.20 0.29 0.86 -0.75 4.13 4.33 3hi2A1 VAL 5 HB -0.08 -0.17 0.10 -0.04 2.12 1.93 3hi2A1 VAL 5 HG13 -0.04 0.03 -0.09 -0.04 0.97 0.83 3hi2A1 VAL 5 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 3hi2A1 CYS 6 H -0.12 -0.07 0.03 -0.55 8.50 7.80 3hi2A1 CYS 6 HA -0.01 0.28 0.69 -0.75 4.58 4.79 3hi2A1 CYS 6 HB2 0.14 0.13 0.09 -0.04 2.97 3.30 3hi2A1 CYS 6 HB3 0.05 -0.02 0.07 -0.04 2.97 3.03 3hi2A1 HIS 7 H -0.30 0.11 -0.29 -0.55 8.41 7.38 3hi2A1 HIS 7 HA -0.00 0.29 0.21 -0.75 4.63 4.37 3hi2A1 HIS 7 HB2 -0.00 0.17 0.00 -0.04 3.26 3.39 3hi2A1 HIS 7 HB3 -0.01 -0.03 0.12 -0.04 3.20 3.25 3hi2A1 HIS 7 HD2 0.01 0.03 -0.28 -0.04 6.97 6.68 3hi2A1 HIS 7 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 3hi2A1 GLN 8 H 0.01 -0.23 -0.31 -0.55 8.47 7.39 3hi2A1 GLN 8 HA -0.02 0.34 1.09 -0.75 4.36 5.02 3hi2A1 GLN 8 HB2 -0.27 -0.15 -0.00 -0.04 2.15 1.68 3hi2A1 GLN 8 HB3 -0.22 0.02 -0.06 -0.04 2.02 1.71 3hi2A1 GLN 8 HG2 -0.05 0.12 -0.24 -0.04 2.40 2.19 3hi2A1 GLN 8 HG3 -0.06 0.08 -0.13 -0.04 2.39 2.24 3hi2A1 GLN 8 HE21 -0.08 -0.02 -0.02 -0.04 6.97 6.81 3hi2A1 GLN 8 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 3hi2A1 GLY 9 H 0.02 -0.11 0.12 -0.55 8.43 7.91 3hi2A1 GLY 9 HA2 0.01 0.16 0.37 -0.51 4.01 4.05 3hi2A1 GLY 9 HA3 0.07 -0.17 0.39 -0.51 4.01 3.80 3hi2A1 GLU 10 H 0.01 0.14 0.22 -0.55 8.60 8.42 3hi2A1 GLU 10 HA 0.01 0.25 0.67 -0.75 4.29 4.47 3hi2A1 GLU 10 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 3hi2A1 GLU 10 HB3 0.01 -0.03 0.01 -0.04 1.99 1.93 3hi2A1 GLU 10 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.26 3hi2A1 GLU 10 HG3 0.01 0.16 0.08 -0.04 2.34 2.54 3hi2A1 MET 11 H 0.00 0.73 0.23 -0.55 8.47 8.89 3hi2A1 MET 11 HA 0.01 0.00 0.52 -0.75 4.52 4.30 3hi2A1 MET 11 HB2 -0.01 0.09 -0.02 -0.04 2.15 2.17 3hi2A1 MET 11 HB3 -0.03 0.00 -0.34 -0.04 2.03 1.62 3hi2A1 MET 11 HG2 -0.01 0.00 -0.40 -0.04 2.63 2.18 3hi2A1 MET 11 HG3 -0.03 0.00 -0.29 -0.04 2.56 2.20 3hi2A1 MET 11 HE3 -0.08 0.03 -0.24 -0.04 2.10 1.77 3hi2A1 VAL 12 H 0.04 0.70 0.17 -0.55 8.24 8.60 3hi2A1 VAL 12 HA 0.02 0.13 0.92 -0.75 4.13 4.45 3hi2A1 VAL 12 HB 0.04 0.06 0.07 -0.04 2.12 2.24 3hi2A1 VAL 12 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 3hi2A1 VAL 12 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.68 3hi2A1 SER 13 H 0.02 0.13 0.17 -0.55 8.46 8.23 3hi2A1 SER 13 HA -0.00 0.13 0.60 -0.75 4.49 4.47 3hi2A1 SER 13 HB2 0.03 -0.02 0.18 -0.04 3.95 4.10 3hi2A1 SER 13 HB3 0.05 0.02 -0.00 -0.04 3.93 3.96 3hi2A1 GLY 14 H -0.13 0.59 0.49 -0.55 8.43 8.83 3hi2A1 GLY 14 HA2 -0.07 0.03 0.48 -0.51 4.01 3.94 3hi2A1 GLY 14 HA3 -0.02 0.09 0.37 -0.51 4.01 3.94 3hi2A1 ILE 15 H -0.10 0.27 0.21 -0.55 8.25 8.07 3hi2A1 ILE 15 HA -0.02 0.32 0.79 -0.75 4.18 4.52 3hi2A1 ILE 15 HB -0.04 -0.01 0.04 -0.04 1.89 1.84 3hi2A1 ILE 15 HG12 -0.03 -0.11 -0.40 -0.04 1.49 0.91 3hi2A1 ILE 15 HG13 0.05 0.01 -0.09 -0.04 1.21 1.14 3hi2A1 ILE 15 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 3hi2A1 ILE 15 HD13 0.17 0.02 -0.17 -0.04 0.88 0.86 3hi2A1 LYS 16 H -0.06 0.58 0.22 -0.55 8.42 8.61 3hi2A1 LYS 16 HA -0.19 0.13 0.71 -0.75 4.32 4.22 3hi2A1 LYS 16 HB2 -0.50 0.00 -0.08 -0.04 1.87 1.25 3hi2A1 LYS 16 HB3 -0.23 0.10 -0.12 -0.04 1.79 1.50 3hi2A1 LYS 16 HG2 -0.43 0.07 0.02 -0.04 1.46 1.08 3hi2A1 LYS 16 HG3 -1.42 -0.04 -0.30 -0.04 1.46 -0.34 3hi2A1 LYS 16 HD2 -0.41 -0.00 -0.10 -0.04 1.69 1.14 3hi2A1 LYS 16 HD3 -0.23 0.02 -0.02 -0.04 1.68 1.40 3hi2A1 LYS 16 HE2 -0.20 -0.01 -0.04 -0.04 2.99 2.70 3hi2A1 LYS 16 HE3 -0.44 -0.02 -0.10 -0.04 2.99 2.39 3hi2A1 ASP 17 H -0.07 0.19 0.14 -0.55 8.40 8.12 3hi2A1 ASP 17 HA 0.01 0.20 0.87 -0.75 4.63 4.96 3hi2A1 ASP 17 HB2 -0.03 0.02 0.14 -0.04 2.71 2.81 3hi2A1 ASP 17 HB3 -0.01 0.02 -0.09 -0.04 2.70 2.58 3hi2A1 ILE 18 H 0.06 0.62 0.21 -0.55 8.25 8.58 3hi2A1 ILE 18 HA 0.05 0.24 0.87 -0.75 4.18 4.59 3hi2A1 ILE 18 HB 0.22 -0.08 0.11 -0.04 1.89 2.10 3hi2A1 ILE 18 HG12 0.08 0.04 -0.37 -0.04 1.49 1.20 3hi2A1 ILE 18 HG13 0.13 0.05 -0.17 -0.04 1.21 1.18 3hi2A1 ILE 18 HG23 0.17 0.06 -0.11 -0.04 0.93 1.01 3hi2A1 ILE 18 HD13 0.15 -0.00 -0.10 -0.04 0.88 0.88 3hi2A1 PRO 19 HA 0.02 0.19 0.75 -0.51 4.44 4.89 3hi2A1 PRO 19 HB2 0.04 -0.01 0.00 -0.04 2.28 2.27 3hi2A1 PRO 19 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 3hi2A1 PRO 19 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 3hi2A1 PRO 19 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 3hi2A1 PRO 19 HD2 0.04 0.08 0.25 -0.04 3.68 4.01 3hi2A1 PRO 19 HD3 0.02 0.31 0.23 -0.04 3.65 4.16 3hi2A1 TYR 20 H 0.03 0.55 0.34 -0.55 8.29 8.66 3hi2A1 TYR 20 HA 0.04 0.09 0.75 -0.75 4.56 4.69 3hi2A1 TYR 20 HB2 -0.00 0.08 -0.20 -0.04 3.06 2.89 3hi2A1 TYR 20 HB3 -0.15 -0.07 -0.02 -0.04 2.98 2.70 3hi2A1 TYR 20 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.07 3hi2A1 TYR 20 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.86 3hi2A1 THR 21 H -0.39 0.21 0.19 -0.55 8.28 7.74 3hi2A1 THR 21 HA -0.08 0.31 1.18 -0.75 4.39 5.04 3hi2A1 THR 21 HB -0.05 0.03 0.04 -0.04 4.32 4.30 3hi2A1 THR 21 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 3hi2A1 PHE 22 H 0.11 0.83 0.22 -0.55 8.34 8.94 3hi2A1 PHE 22 HA -0.11 0.04 0.70 -0.75 4.62 4.49 3hi2A1 PHE 22 HB2 -0.09 0.06 -0.25 -0.04 3.15 2.82 3hi2A1 PHE 22 HB3 0.07 0.02 -0.07 -0.04 3.06 3.04 3hi2A1 PHE 22 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.18 3hi2A1 PHE 22 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.36 3hi2A1 PHE 22 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 3hi2A1 ARG 23 H -0.40 0.15 0.11 -0.55 8.46 7.77 3hi2A1 ARG 23 HA -0.28 0.02 0.35 -0.75 4.34 3.68 3hi2A1 ARG 23 HB2 -0.51 0.12 -0.16 -0.04 1.90 1.31 3hi2A1 ARG 23 HB3 -0.29 0.07 0.15 -0.04 1.80 1.68 3hi2A1 ARG 23 HG2 -0.52 -0.00 0.06 -0.04 1.67 1.16 3hi2A1 ARG 23 HG3 -1.84 -0.08 -0.06 -0.04 1.67 -0.36 3hi2A1 ARG 23 HD2 -0.44 0.04 -0.06 -0.04 3.22 2.72 3hi2A1 ARG 23 HD3 -0.26 0.05 -0.01 -0.04 3.22 2.96 3hi2A1 GLY 24 H -0.10 0.01 -0.14 -0.55 8.43 7.66 3hi2A1 GLY 24 HA2 -0.03 -0.03 0.26 -0.51 4.01 3.69 3hi2A1 GLY 24 HA3 -0.05 0.11 0.40 -0.51 4.01 3.96 3hi2A1 ARG 25 H 0.02 0.29 -0.32 -0.55 8.46 7.90 3hi2A1 ARG 25 HA 0.09 0.16 0.82 -0.75 4.34 4.65 3hi2A1 ARG 25 HB2 0.11 0.08 0.02 -0.04 1.90 2.07 3hi2A1 ARG 25 HB3 0.22 -0.04 0.11 -0.04 1.80 2.05 3hi2A1 ARG 25 HG2 -0.00 0.11 -0.31 -0.04 1.67 1.43 3hi2A1 ARG 25 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.60 3hi2A1 ARG 25 HD2 0.06 -0.07 0.08 -0.04 3.22 3.24 3hi2A1 ARG 25 HD3 0.04 0.18 0.15 -0.04 3.22 3.54 3hi2A1 LYS 26 H 0.20 0.29 0.22 -0.55 8.42 8.57 3hi2A1 LYS 26 HA 0.06 0.24 0.98 -0.75 4.32 4.84 3hi2A1 LYS 26 HB2 -0.03 0.05 0.10 -0.04 1.87 1.95 3hi2A1 LYS 26 HB3 0.02 -0.04 -0.24 -0.04 1.79 1.48 3hi2A1 LYS 26 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.40 3hi2A1 LYS 26 HG3 -0.00 0.02 -0.22 -0.04 1.46 1.21 3hi2A1 LYS 26 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 3hi2A1 LYS 26 HD3 0.00 -0.01 -0.11 -0.04 1.68 1.52 3hi2A1 LYS 26 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 3hi2A1 LYS 26 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 3hi2A1 THR 27 H -0.24 0.63 0.41 -0.55 8.28 8.53 3hi2A1 THR 27 HA -0.20 0.13 0.67 -0.75 4.39 4.24 3hi2A1 THR 27 HB -1.46 0.05 -0.17 -0.04 4.32 2.70 3hi2A1 THR 27 HG23 -0.62 0.00 -0.21 -0.04 1.22 0.35 3hi2A1 VAL 28 H -0.11 0.26 0.13 -0.55 8.24 7.96 3hi2A1 VAL 28 HA -0.03 0.20 0.65 -0.75 4.13 4.20 3hi2A1 VAL 28 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 3hi2A1 VAL 28 HG13 -0.01 0.00 -0.40 -0.04 0.97 0.52 3hi2A1 VAL 28 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.70 3hi2A1 LEU 29 H 0.01 0.79 0.12 -0.55 8.37 8.74 3hi2A1 LEU 29 HA -0.04 0.06 0.61 -0.75 4.35 4.22 3hi2A1 LEU 29 HB2 0.09 -0.03 0.19 -0.04 1.64 1.86 3hi2A1 LEU 29 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 3hi2A1 LEU 29 HG -0.04 0.04 -0.06 -0.04 1.64 1.55 3hi2A1 LEU 29 HD13 -0.34 0.01 -0.06 -0.04 0.93 0.49 3hi2A1 LEU 29 HD23 -0.19 -0.01 -0.19 -0.04 0.89 0.46 3hi2A1 LYS 30 H -0.00 0.17 0.19 -0.55 8.42 8.22 3hi2A1 LYS 30 HA 0.01 0.01 0.42 -0.75 4.32 4.01 3hi2A1 LYS 30 HB2 0.00 0.03 0.15 -0.04 1.87 2.00 3hi2A1 LYS 30 HB3 0.01 0.03 -0.09 -0.04 1.79 1.71 3hi2A1 LYS 30 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 3hi2A1 LYS 30 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.38 3hi2A1 LYS 30 HD2 -0.01 -0.07 -0.23 -0.04 1.69 1.34 3hi2A1 LYS 30 HD3 -0.01 0.11 -0.01 -0.04 1.68 1.73 3hi2A1 LYS 30 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hi2A1 LYS 30 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3hi2A1 GLY 31 H 0.02 0.10 0.06 -0.55 8.43 8.06 3hi2A1 GLY 31 HA2 0.03 -0.01 0.21 -0.51 4.01 3.73 3hi2A1 GLY 31 HA3 0.04 0.03 0.25 -0.51 4.01 3.82 3hi2A1 ILE 32 H 0.08 0.52 0.04 -0.55 8.25 8.33 3hi2A1 ILE 32 HA 0.15 0.06 0.64 -0.75 4.18 4.27 3hi2A1 ILE 32 HB 0.18 0.02 0.11 -0.04 1.89 2.16 3hi2A1 ILE 32 HG12 0.15 0.14 -0.15 -0.04 1.49 1.59 3hi2A1 ILE 32 HG13 0.38 -0.04 -0.04 -0.04 1.21 1.47 3hi2A1 ILE 32 HG23 0.09 -0.00 -0.16 -0.04 0.93 0.81 3hi2A1 ILE 32 HD13 0.16 0.00 -0.23 -0.04 0.88 0.78 3hi2A1 HIS 33 H 0.20 0.15 0.25 -0.55 8.41 8.47 3hi2A1 HIS 33 HA 0.14 0.31 0.93 -0.75 4.63 5.25 3hi2A1 HIS 33 HB2 0.05 0.05 0.13 -0.04 3.26 3.45 3hi2A1 HIS 33 HB3 0.03 -0.11 0.13 -0.04 3.20 3.21 3hi2A1 HIS 33 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 3hi2A1 HIS 33 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 3hi2A1 GLY 34 H -0.28 0.66 0.41 -0.55 8.43 8.68 3hi2A1 GLY 34 HA2 -0.04 -0.05 0.38 -0.51 4.01 3.79 3hi2A1 GLY 34 HA3 -0.37 0.08 0.42 -0.51 4.01 3.63 3hi2A1 LEU 35 H -0.25 0.62 0.31 -0.55 8.37 8.50 3hi2A1 LEU 35 HA -0.07 0.16 0.59 -0.75 4.35 4.27 3hi2A1 LEU 35 HB2 -0.11 0.04 0.17 -0.04 1.64 1.71 3hi2A1 LEU 35 HB3 -0.09 -0.03 -0.13 -0.04 1.64 1.35 3hi2A1 LEU 35 HG -0.02 -0.03 -0.09 -0.04 1.64 1.46 3hi2A1 LEU 35 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.76 3hi2A1 LEU 35 HD23 -0.01 0.01 -0.37 -0.04 0.89 0.49 3hi2A1 TYR 36 H 0.08 0.72 0.10 -0.55 8.29 8.63 3hi2A1 TYR 36 HA -0.05 0.14 0.66 -0.75 4.56 4.56 3hi2A1 TYR 36 HB2 -0.05 0.08 0.05 -0.04 3.06 3.10 3hi2A1 TYR 36 HB3 -0.04 0.16 -0.09 -0.04 2.98 2.96 3hi2A1 TYR 36 HD2 -0.08 0.12 -0.19 -0.04 7.15 6.95 3hi2A1 TYR 36 HE2 -0.12 0.07 -0.21 -0.04 6.85 6.56 3hi2A1 CYS 37 H 0.03 0.59 0.23 -0.55 8.50 8.81 3hi2A1 CYS 37 HA 0.03 0.08 0.54 -0.75 4.58 4.47 3hi2A1 CYS 37 HB2 0.00 -0.03 0.08 -0.04 2.97 2.98 3hi2A1 CYS 37 HB3 0.03 0.24 0.07 -0.04 2.97 3.28 3hi2A1 VAL 38 H 0.05 0.33 0.23 -0.55 8.24 8.30 3hi2A1 VAL 38 HA 0.04 0.20 0.63 -0.75 4.13 4.25 3hi2A1 VAL 38 HB 0.04 0.01 0.16 -0.04 2.12 2.28 3hi2A1 VAL 38 HG13 0.03 0.05 0.04 -0.04 0.97 1.05 3hi2A1 VAL 38 HG23 0.05 -0.00 0.04 -0.04 0.95 0.99 3hi2A1 HIS 39 H 0.11 -0.16 -0.15 -0.55 8.41 7.66 3hi2A1 HIS 39 HA 0.00 0.28 0.88 -0.75 4.63 5.04 3hi2A1 HIS 39 HB2 0.00 0.01 -0.02 -0.04 3.26 3.21 3hi2A1 HIS 39 HB3 -0.00 -0.22 0.14 -0.04 3.20 3.07 3hi2A1 HIS 39 HD2 0.00 -0.10 -0.09 -0.04 6.97 6.74 3hi2A1 HIS 39 HE1 0.01 0.03 0.00 -0.04 7.75 7.74 3hi2A1 CYS 40 H 0.05 -0.10 0.07 -0.55 8.50 7.97 3hi2A1 CYS 40 HA -0.10 0.31 0.85 -0.75 4.58 4.88 3hi2A1 CYS 40 HB2 -0.03 0.04 0.18 -0.04 2.97 3.12 3hi2A1 CYS 40 HB3 -0.00 0.04 -0.02 -0.04 2.97 2.94 3hi2A1 GLU 41 H -0.01 0.12 0.13 -0.55 8.60 8.30 3hi2A1 GLU 41 HA 0.03 0.31 0.64 -0.75 4.29 4.52 3hi2A1 GLU 41 HB2 0.01 -0.03 0.10 -0.04 2.09 2.12 3hi2A1 GLU 41 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 3hi2A1 GLU 41 HG2 -0.01 0.10 -0.11 -0.04 2.34 2.28 3hi2A1 GLU 41 HG3 -0.02 -0.07 -0.10 -0.04 2.34 2.10 3hi2A1 GLU 42 H 0.00 -0.12 -0.26 -0.55 8.60 7.68 3hi2A1 GLU 42 HA -0.03 0.11 0.39 -0.75 4.29 4.01 3hi2A1 GLU 42 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 3hi2A1 GLU 42 HB3 -0.03 -0.12 0.03 -0.04 1.99 1.82 3hi2A1 GLU 42 HG2 -0.06 -0.09 0.01 -0.04 2.34 2.15 3hi2A1 GLU 42 HG3 -0.07 0.17 0.01 -0.04 2.34 2.40 3hi2A1 SER 43 H -0.12 0.21 0.24 -0.55 8.46 8.25 3hi2A1 SER 43 HA -0.23 0.21 0.70 -0.75 4.49 4.42 3hi2A1 SER 43 HB2 -0.87 -0.02 -0.09 -0.04 3.95 2.93 3hi2A1 SER 43 HB3 -0.50 0.09 -0.17 -0.04 3.93 3.31 3hi2A1 ILE 44 H -0.27 0.57 0.32 -0.55 8.25 8.32 3hi2A1 ILE 44 HA -0.13 0.16 0.92 -0.75 4.18 4.38 3hi2A1 ILE 44 HB -0.11 0.01 0.10 -0.04 1.89 1.86 3hi2A1 ILE 44 HG12 -0.06 0.03 0.03 -0.04 1.49 1.44 3hi2A1 ILE 44 HG13 -0.09 -0.02 -0.29 -0.04 1.21 0.77 3hi2A1 ILE 44 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.65 3hi2A1 ILE 44 HD13 -0.05 0.00 -0.08 -0.04 0.88 0.72 3hi2A1 MET 45 H -0.10 0.30 0.18 -0.55 8.47 8.31 3hi2A1 MET 45 HA -0.07 0.11 1.00 -0.75 4.52 4.80 3hi2A1 MET 45 HB2 -0.11 0.01 -0.01 -0.04 2.15 2.00 3hi2A1 MET 45 HB3 -0.05 -0.04 -0.06 -0.04 2.03 1.83 3hi2A1 MET 45 HG2 -0.14 0.15 0.05 -0.04 2.63 2.66 3hi2A1 MET 45 HG3 -0.25 -0.09 -0.48 -0.04 2.56 1.70 3hi2A1 MET 45 HE3 -0.48 -0.01 -0.09 -0.04 2.10 1.47 3hi2A1 ASN 46 H -0.02 0.10 0.13 -0.55 8.53 8.20 3hi2A1 ASN 46 HA -0.02 0.23 0.67 -0.75 4.76 4.88 3hi2A1 ASN 46 HB2 -0.01 -0.02 0.21 -0.04 2.88 3.02 3hi2A1 ASN 46 HB3 -0.01 0.11 0.11 -0.04 2.79 2.96 3hi2A1 ASN 46 HD21 -0.03 0.05 0.02 -0.04 7.03 7.03 3hi2A1 ASN 46 HD22 -0.01 0.10 0.04 -0.04 7.74 7.83 3hi2A1 LYS 47 H -0.01 0.19 0.17 -0.55 8.42 8.22 3hi2A1 LYS 47 HA -0.00 0.13 0.34 -0.75 4.32 4.04 3hi2A1 LYS 47 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 3hi2A1 LYS 47 HB3 -0.00 -0.03 0.18 -0.04 1.79 1.89 3hi2A1 LYS 47 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.22 3hi2A1 LYS 47 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 3hi2A1 LYS 47 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 3hi2A1 LYS 47 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 3hi2A1 LYS 47 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 3hi2A1 LYS 47 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3hi2A1 GLU 48 H -0.01 0.10 -0.02 -0.55 8.60 8.13 3hi2A1 GLU 48 HA 0.00 0.11 0.39 -0.75 4.29 4.04 3hi2A1 GLU 48 HB2 -0.01 0.04 0.11 -0.04 2.09 2.18 3hi2A1 GLU 48 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.96 3hi2A1 GLU 48 HG2 -0.01 0.02 -0.27 -0.04 2.34 2.04 3hi2A1 GLU 48 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 3hi2A1 GLU 49 H 0.00 0.01 -0.22 -0.55 8.60 7.84 3hi2A1 GLU 49 HA 0.04 0.08 0.51 -0.75 4.29 4.17 3hi2A1 GLU 49 HB2 0.00 -0.09 0.10 -0.04 2.09 2.07 3hi2A1 GLU 49 HB3 0.03 0.27 0.09 -0.04 1.99 2.34 3hi2A1 GLU 49 HG2 0.08 0.07 0.02 -0.04 2.34 2.46 3hi2A1 GLU 49 HG3 -0.00 -0.12 0.03 -0.04 2.34 2.20 3hi2A1 SER 50 H 0.01 0.55 -0.21 -0.55 8.46 8.26 3hi2A1 SER 50 HA 0.05 0.02 0.40 -0.75 4.49 4.21 3hi2A1 SER 50 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 3hi2A1 SER 50 HB3 0.03 -0.03 -0.03 -0.04 3.93 3.86 3hi2A1 ASP 51 H 0.03 0.65 -0.01 -0.55 8.40 8.52 3hi2A1 ASP 51 HA 0.02 0.01 0.40 -0.75 4.63 4.31 3hi2A1 ASP 51 HB2 0.01 0.08 0.16 -0.04 2.71 2.93 3hi2A1 ASP 51 HB3 0.01 -0.02 0.02 -0.04 2.70 2.66 3hi2A1 ALA 52 H 0.04 0.49 -0.18 -0.55 8.40 8.20 3hi2A1 ALA 52 HA 0.01 0.01 0.42 -0.75 4.34 4.04 3hi2A1 ALA 52 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 3hi2A1 PHE 53 H 0.18 0.61 -0.03 -0.55 8.34 8.55 3hi2A1 PHE 53 HA -0.03 0.01 0.57 -0.75 4.62 4.41 3hi2A1 PHE 53 HB2 -0.01 0.04 0.14 -0.04 3.15 3.27 3hi2A1 PHE 53 HB3 -0.03 0.13 0.21 -0.04 3.06 3.33 3hi2A1 PHE 53 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.18 3hi2A1 PHE 53 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.26 3hi2A1 PHE 53 HZ -0.06 0.03 -0.05 -0.04 7.32 7.21 3hi2A1 MET 54 H 0.09 0.70 -0.05 -0.55 8.47 8.65 3hi2A1 MET 54 HA -0.28 -0.01 0.37 -0.75 4.52 3.86 3hi2A1 MET 54 HB2 0.00 0.11 0.12 -0.04 2.15 2.34 3hi2A1 MET 54 HB3 -0.05 -0.05 0.05 -0.04 2.03 1.93 3hi2A1 MET 54 HG2 0.15 0.13 0.05 -0.04 2.63 2.92 3hi2A1 MET 54 HG3 0.04 -0.02 -0.00 -0.04 2.56 2.54 3hi2A1 MET 54 HE3 -0.06 -0.01 0.01 -0.04 2.10 2.01 3hi2A1 ALA 55 H -0.05 0.47 -0.30 -0.55 8.40 7.98 3hi2A1 ALA 55 HA -0.07 0.01 0.52 -0.75 4.34 4.05 3hi2A1 ALA 55 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 3hi2A1 GLN 56 H -0.13 0.53 -0.08 -0.55 8.47 8.25 3hi2A1 GLN 56 HA -0.07 0.04 0.60 -0.75 4.36 4.18 3hi2A1 GLN 56 HB2 -0.20 0.12 0.19 -0.04 2.15 2.22 3hi2A1 GLN 56 HB3 -0.10 -0.08 0.07 -0.04 2.02 1.86 3hi2A1 GLN 56 HG2 -0.04 -0.07 0.03 -0.04 2.40 2.29 3hi2A1 GLN 56 HG3 -0.04 0.26 0.11 -0.04 2.39 2.69 3hi2A1 GLN 56 HE21 -0.00 -0.01 0.05 -0.04 6.97 6.97 3hi2A1 GLN 56 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 3hi2A1 VAL 57 H -0.43 0.68 0.01 -0.55 8.24 7.95 3hi2A1 VAL 57 HA -0.44 0.03 0.44 -0.75 4.13 3.40 3hi2A1 VAL 57 HB -0.47 0.05 0.15 -0.04 2.12 1.81 3hi2A1 VAL 57 HG13 -0.44 -0.01 -0.18 -0.04 0.97 0.30 3hi2A1 VAL 57 HG23 -1.18 0.03 -0.01 -0.04 0.95 -0.25 3hi2A1 LYS 58 H -0.18 0.72 -0.15 -0.55 8.42 8.25 3hi2A1 LYS 58 HA -0.16 0.00 0.47 -0.75 4.32 3.88 3hi2A1 LYS 58 HB2 -0.08 0.00 0.16 -0.04 1.87 1.91 3hi2A1 LYS 58 HB3 -0.08 0.00 0.05 -0.04 1.79 1.72 3hi2A1 LYS 58 HG2 -0.13 0.08 0.12 -0.04 1.46 1.49 3hi2A1 LYS 58 HG3 -0.07 0.00 0.00 -0.04 1.46 1.35 3hi2A1 LYS 58 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 3hi2A1 LYS 58 HD3 -0.11 -0.03 -0.02 -0.04 1.68 1.48 3hi2A1 LYS 58 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3hi2A1 LYS 58 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 3hi2A1 ALA 59 H -0.07 0.67 -0.16 -0.55 8.40 8.29 3hi2A1 ALA 59 HA -0.03 0.01 0.48 -0.75 4.34 4.04 3hi2A1 ALA 59 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 3hi2A1 PHE 60 H 0.08 0.59 -0.16 -0.55 8.34 8.31 3hi2A1 PHE 60 HA -0.01 0.03 0.49 -0.75 4.62 4.37 3hi2A1 PHE 60 HB2 -0.01 0.01 0.07 -0.04 3.15 3.17 3hi2A1 PHE 60 HB3 -0.02 0.10 0.10 -0.04 3.06 3.20 3hi2A1 PHE 60 HD2 0.18 0.01 -0.12 -0.04 7.28 7.30 3hi2A1 PHE 60 HE2 0.07 0.02 -0.20 -0.04 7.38 7.23 3hi2A1 PHE 60 HZ 0.06 -0.06 -0.37 -0.04 7.32 6.90 3hi2A1 ARG 61 H -0.15 0.58 -0.08 -0.55 8.46 8.26 3hi2A1 ARG 61 HA -0.62 0.02 0.43 -0.75 4.34 3.41 3hi2A1 ARG 61 HB2 -0.33 0.06 0.11 -0.04 1.90 1.69 3hi2A1 ARG 61 HB3 -0.61 -0.03 -0.01 -0.04 1.80 1.10 3hi2A1 ARG 61 HG2 -2.47 -0.05 -0.00 -0.04 1.67 -0.90 3hi2A1 ARG 61 HG3 -0.43 0.17 0.04 -0.04 1.67 1.41 3hi2A1 ARG 61 HD2 -0.28 -0.03 -0.06 -0.04 3.22 2.82 3hi2A1 ARG 61 HD3 -0.44 -0.01 -0.02 -0.04 3.22 2.70 3hi2A1 ALA 62 H -0.13 0.54 -0.23 -0.55 8.40 8.04 3hi2A1 ALA 62 HA -0.05 0.00 0.46 -0.75 4.34 3.99 3hi2A1 ALA 62 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 3hi2A1 SER 63 H -0.10 0.47 -0.16 -0.55 8.46 8.13 3hi2A1 SER 63 HA -0.04 0.01 0.43 -0.75 4.49 4.14 3hi2A1 SER 63 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 3hi2A1 SER 63 HB3 -0.14 0.13 0.17 -0.04 3.93 4.05 3hi2A1 VAL 64 H -0.27 0.49 -0.11 -0.55 8.24 7.79 3hi2A1 VAL 64 HA -0.10 0.02 0.37 -0.75 4.13 3.67 3hi2A1 VAL 64 HB 0.02 0.01 0.11 -0.04 2.12 2.22 3hi2A1 VAL 64 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.85 3hi2A1 VAL 64 HG23 -0.66 0.02 -0.03 -0.04 0.95 0.24 3hi2A1 ASN 65 H 0.00 0.51 -0.16 -0.55 8.53 8.33 3hi2A1 ASN 65 HA 0.03 0.03 0.30 -0.75 4.76 4.37 3hi2A1 ASN 65 HB2 0.02 0.08 0.13 -0.04 2.88 3.07 3hi2A1 ASN 65 HB3 0.03 -0.06 0.03 -0.04 2.79 2.76 3hi2A1 ASN 65 HD21 0.28 -0.11 -0.03 -0.04 7.03 7.13 3hi2A1 ASN 65 HD22 0.05 -0.01 -0.09 -0.04 7.74 7.65 3hi2A1 ALA 66 H -0.02 0.33 -0.34 -0.55 8.40 7.82 3hi2A1 ALA 66 HA -0.01 0.10 0.76 -0.75 4.34 4.45 3hi2A1 ALA 66 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.43 3hi2A1 GLU 67 H -0.02 0.44 -0.36 -0.55 8.60 8.11 3hi2A1 GLU 67 HA -0.01 -0.08 0.31 -0.75 4.29 3.76 3hi2A1 GLU 67 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 3hi2A1 GLU 67 HB3 -0.02 0.15 0.15 -0.04 1.99 2.24 3hi2A1 GLU 67 HG2 -0.00 0.21 -0.13 -0.04 2.34 2.37 3hi2A1 GLU 67 HG3 -0.00 -0.11 0.05 -0.04 2.34 2.23 3hi2A1 THR 68 H -0.00 0.03 0.18 -0.55 8.28 7.94 3hi2A1 THR 68 HA -0.01 0.08 0.50 -0.75 4.39 4.21 3hi2A1 THR 68 HB -0.00 -0.06 0.07 -0.04 4.32 4.28 3hi2A1 THR 68 HG23 -0.00 -0.02 -0.22 -0.04 1.22 0.94 3hi2A1 VAL 69 H -0.01 0.18 0.18 -0.55 8.24 8.05 3hi2A1 VAL 69 HA -0.01 0.11 0.80 -0.75 4.13 4.28 3hi2A1 VAL 69 HB -0.01 -0.03 0.18 -0.04 2.12 2.22 3hi2A1 VAL 69 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 3hi2A1 VAL 69 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 3hi2A1 ALA 70 H -0.00 0.11 -0.04 -0.55 8.40 7.92 3hi2A1 ALA 70 HA -0.00 0.18 0.41 -0.75 4.34 4.18 3hi2A1 ALA 70 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41