============================================================================= 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 15 0.900 -7.523 150.765 39.059 -99.200 -91.000 HIS 41 0.900 -32.565 153.474 72.828 -99.200 -91.000 PHE 51 1.000 -11.658 148.205 61.468 -99.200 -91.000 PHE 53 1.000 -13.773 151.277 50.890 -99.200 -91.000 HIS 55 0.900 -7.871 142.839 54.524 -99.200 -91.000 HIS 59 0.900 -4.149 142.703 49.161 -99.200 -91.000 HIS 63 0.900 -0.329 143.227 44.295 -99.200 -91.000 PHE 66 1.000 6.054 151.517 49.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1lH1 GLU 10 H -0.00 0.12 -0.05 -0.55 8.60 8.13 3h1lH1 GLU 10 HA -0.00 0.03 0.41 -0.75 4.29 3.97 3h1lH1 GLU 10 HB2 -0.00 0.02 0.06 -0.04 2.09 2.13 3h1lH1 GLU 10 HB3 -0.00 0.12 0.24 -0.04 1.99 2.31 3h1lH1 GLU 10 HG2 -0.00 0.09 -0.22 -0.04 2.34 2.17 3h1lH1 GLU 10 HG3 -0.00 -0.31 -0.69 -0.04 2.34 1.30 3h1lH1 GLU 11 H -0.00 0.14 0.07 -0.55 8.60 8.26 3h1lH1 GLU 11 HA -0.00 0.23 0.75 -0.75 4.29 4.52 3h1lH1 GLU 11 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 3h1lH1 GLU 11 HB3 -0.00 -0.12 0.20 -0.04 1.99 2.03 3h1lH1 GLU 11 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 3h1lH1 GLU 11 HG3 -0.00 0.15 -0.00 -0.04 2.34 2.44 3h1lH1 GLU 12 H -0.00 0.23 0.08 -0.55 8.60 8.36 3h1lH1 GLU 12 HA -0.00 0.02 0.42 -0.75 4.29 3.98 3h1lH1 GLU 12 HB2 0.00 0.28 0.00 -0.04 2.09 2.33 3h1lH1 GLU 12 HB3 0.00 -0.04 -0.12 -0.04 1.99 1.79 3h1lH1 GLU 12 HG2 0.00 -0.00 -0.33 -0.04 2.34 1.97 3h1lH1 GLU 12 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 3h1lH1 LEU 13 H -0.00 0.16 0.10 -0.55 8.37 8.08 3h1lH1 LEU 13 HA -0.00 0.11 0.65 -0.75 4.35 4.34 3h1lH1 LEU 13 HB2 -0.00 -0.03 0.13 -0.04 1.64 1.70 3h1lH1 LEU 13 HB3 -0.00 0.01 0.18 -0.04 1.64 1.79 3h1lH1 LEU 13 HG -0.01 0.04 -0.13 -0.04 1.64 1.50 3h1lH1 LEU 13 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 3h1lH1 LEU 13 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.84 3h1lH1 VAL 14 H -0.00 0.29 0.30 -0.55 8.24 8.28 3h1lH1 VAL 14 HA 0.00 0.13 0.80 -0.75 4.13 4.30 3h1lH1 VAL 14 HB 0.00 0.03 0.07 -0.04 2.12 2.18 3h1lH1 VAL 14 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 3h1lH1 VAL 14 HG23 0.00 0.04 -0.16 -0.04 0.95 0.79 3h1lH1 ASP 15 H 0.00 0.16 0.12 -0.55 8.40 8.13 3h1lH1 ASP 15 HA -0.01 0.25 0.68 -0.75 4.63 4.79 3h1lH1 ASP 15 HB2 -0.00 0.12 0.11 -0.04 2.71 2.89 3h1lH1 ASP 15 HB3 0.00 -0.10 0.26 -0.04 2.70 2.82 3h1lH1 PRO 16 HA 0.01 0.01 0.31 -0.51 4.44 4.25 3h1lH1 PRO 16 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 3h1lH1 PRO 16 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 3h1lH1 PRO 16 HG2 -0.04 -0.04 0.00 -0.04 2.03 1.92 3h1lH1 PRO 16 HG3 -0.04 0.18 0.00 -0.04 2.03 2.13 3h1lH1 PRO 16 HD2 -0.02 0.04 0.29 -0.04 3.68 3.94 3h1lH1 PRO 16 HD3 -0.02 0.30 0.28 -0.04 3.65 4.17 3h1lH1 LEU 17 H -0.01 0.03 -0.70 -0.55 8.37 7.14 3h1lH1 LEU 17 HA 0.02 0.09 0.41 -0.75 4.35 4.11 3h1lH1 LEU 17 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 3h1lH1 LEU 17 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.61 3h1lH1 LEU 17 HG 0.01 0.00 -0.28 -0.04 1.64 1.33 3h1lH1 LEU 17 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3h1lH1 LEU 17 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 3h1lH1 THR 18 H 0.01 0.30 0.06 -0.55 8.28 8.11 3h1lH1 THR 18 HA 0.03 0.06 0.40 -0.75 4.39 4.12 3h1lH1 THR 18 HB 0.02 0.03 0.04 -0.04 4.32 4.37 3h1lH1 THR 18 HG23 0.02 -0.00 0.08 -0.04 1.22 1.27 3h1lH1 THR 19 H 0.02 0.28 -0.26 -0.55 8.28 7.77 3h1lH1 THR 19 HA 0.04 0.06 0.38 -0.75 4.39 4.11 3h1lH1 THR 19 HB 0.02 0.10 0.10 -0.04 4.32 4.50 3h1lH1 THR 19 HG23 0.03 0.01 -0.16 -0.04 1.22 1.05 3h1lH1 ILE 20 H 0.04 0.57 -0.06 -0.55 8.25 8.26 3h1lH1 ILE 20 HA 0.12 -0.01 0.39 -0.75 4.18 3.92 3h1lH1 ILE 20 HB 0.06 0.08 0.08 -0.04 1.89 2.07 3h1lH1 ILE 20 HG12 0.06 -0.06 0.03 -0.04 1.49 1.48 3h1lH1 ILE 20 HG13 0.04 0.41 0.22 -0.04 1.21 1.84 3h1lH1 ILE 20 HG23 0.11 -0.02 0.05 -0.04 0.93 1.03 3h1lH1 ILE 20 HD13 0.06 -0.03 -0.07 -0.04 0.88 0.79 3h1lH1 ARG 21 H 0.05 0.36 -0.52 -0.55 8.46 7.80 3h1lH1 ARG 21 HA 0.02 0.02 0.56 -0.75 4.34 4.19 3h1lH1 ARG 21 HB2 0.04 0.14 0.15 -0.04 1.90 2.19 3h1lH1 ARG 21 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 3h1lH1 ARG 21 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.55 3h1lH1 ARG 21 HG3 0.03 0.29 0.00 -0.04 1.67 1.95 3h1lH1 ARG 21 HD2 0.03 -0.04 -0.10 -0.04 3.22 3.07 3h1lH1 ARG 21 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.17 3h1lH1 GLU 22 H 0.06 0.46 -0.15 -0.55 8.60 8.43 3h1lH1 GLU 22 HA 0.06 0.03 0.42 -0.75 4.29 4.04 3h1lH1 GLU 22 HB2 0.07 0.18 0.26 -0.04 2.09 2.56 3h1lH1 GLU 22 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 3h1lH1 GLU 22 HG2 0.05 -0.06 0.04 -0.04 2.34 2.32 3h1lH1 GLU 22 HG3 0.05 0.39 0.18 -0.04 2.34 2.91 3h1lH1 HIS 23 H 0.15 0.40 0.00 -0.55 8.41 8.42 3h1lH1 HIS 23 HA 0.02 0.06 0.37 -0.75 4.63 4.34 3h1lH1 HIS 23 HB2 0.02 0.00 0.06 -0.04 3.26 3.30 3h1lH1 HIS 23 HB3 0.02 0.02 0.10 -0.04 3.20 3.30 3h1lH1 HIS 23 HD2 0.02 0.01 -0.06 -0.04 6.97 6.90 3h1lH1 HIS 23 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 3h1lH1 CYS 24 H -0.03 0.44 -0.32 -0.55 8.50 8.04 3h1lH1 CYS 24 HA -0.35 0.02 0.46 -0.75 4.58 3.96 3h1lH1 CYS 24 HB2 -0.04 0.16 0.17 -0.04 2.97 3.22 3h1lH1 CYS 24 HB3 -0.08 -0.05 0.05 -0.04 2.97 2.84 3h1lH1 GLU 25 H 0.01 0.53 -0.28 -0.55 8.60 8.32 3h1lH1 GLU 25 HA 0.13 -0.06 0.43 -0.75 4.29 4.03 3h1lH1 GLU 25 HB2 0.09 0.17 0.15 -0.04 2.09 2.47 3h1lH1 GLU 25 HB3 0.17 -0.08 0.13 -0.04 1.99 2.16 3h1lH1 GLU 25 HG2 0.38 -0.13 0.06 -0.04 2.34 2.60 3h1lH1 GLU 25 HG3 0.09 0.28 0.16 -0.04 2.34 2.83 3h1lH1 GLN 26 H -0.04 0.26 -0.96 -0.55 8.47 7.18 3h1lH1 GLN 26 HA 0.03 0.09 0.68 -0.75 4.36 4.40 3h1lH1 GLN 26 HB2 0.04 0.10 0.06 -0.04 2.15 2.31 3h1lH1 GLN 26 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.99 3h1lH1 GLN 26 HG2 0.06 -0.04 0.01 -0.04 2.40 2.39 3h1lH1 GLN 26 HG3 0.03 -0.05 0.08 -0.04 2.39 2.41 3h1lH1 GLN 26 HE21 0.04 -0.04 -0.07 -0.04 6.97 6.85 3h1lH1 GLN 26 HE22 0.05 0.08 -0.08 -0.04 7.69 7.69 3h1lH1 THR 27 H -0.06 0.52 -0.10 -0.55 8.28 8.09 3h1lH1 THR 27 HA -0.05 0.05 0.46 -0.75 4.39 4.09 3h1lH1 THR 27 HB -0.05 0.07 0.18 -0.04 4.32 4.48 3h1lH1 THR 27 HG23 -0.05 -0.10 0.01 -0.04 1.22 1.04 3h1lH1 GLU 28 H -0.02 0.15 0.20 -0.55 8.60 8.38 3h1lH1 GLU 28 HA 0.00 0.13 0.42 -0.75 4.29 4.08 3h1lH1 GLU 28 HB2 -0.01 0.07 0.18 -0.04 2.09 2.29 3h1lH1 GLU 28 HB3 -0.02 -0.08 0.21 -0.04 1.99 2.05 3h1lH1 GLU 28 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 3h1lH1 GLU 28 HG3 -0.01 -0.00 -0.22 -0.04 2.34 2.07 3h1lH1 LYS 29 H -0.02 0.10 -0.07 -0.55 8.42 7.88 3h1lH1 LYS 29 HA 0.01 0.09 0.37 -0.75 4.32 4.02 3h1lH1 LYS 29 HB2 -0.02 0.03 -0.00 -0.04 1.87 1.83 3h1lH1 LYS 29 HB3 -0.01 0.05 0.02 -0.04 1.79 1.80 3h1lH1 LYS 29 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 3h1lH1 LYS 29 HG3 -0.04 -0.07 0.10 -0.04 1.46 1.41 3h1lH1 LYS 29 HD2 -0.09 0.04 0.03 -0.04 1.69 1.63 3h1lH1 LYS 29 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 3h1lH1 LYS 29 HE2 -0.10 0.04 0.02 -0.04 2.99 2.91 3h1lH1 LYS 29 HE3 -0.05 0.01 0.02 -0.04 2.99 2.92 3h1lH1 CYS 30 H 0.02 0.13 -0.30 -0.55 8.50 7.81 3h1lH1 CYS 30 HA 0.20 0.03 0.44 -0.75 4.58 4.50 3h1lH1 CYS 30 HB2 0.10 0.19 -0.03 -0.04 2.97 3.18 3h1lH1 CYS 30 HB3 0.31 -0.03 0.05 -0.04 2.97 3.26 3h1lH1 VAL 31 H 0.05 0.62 -0.21 -0.55 8.24 8.16 3h1lH1 VAL 31 HA 0.04 0.07 0.48 -0.75 4.13 3.96 3h1lH1 VAL 31 HB 0.02 0.10 0.12 -0.04 2.12 2.32 3h1lH1 VAL 31 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 3h1lH1 VAL 31 HG23 0.03 0.07 -0.06 -0.04 0.95 0.95 3h1lH1 LYS 32 H 0.03 0.52 -0.08 -0.55 8.42 8.34 3h1lH1 LYS 32 HA 0.01 0.05 0.43 -0.75 4.32 4.06 3h1lH1 LYS 32 HB2 0.02 0.07 0.09 -0.04 1.87 2.00 3h1lH1 LYS 32 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 3h1lH1 LYS 32 HG2 0.01 0.26 0.12 -0.04 1.46 1.81 3h1lH1 LYS 32 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 3h1lH1 LYS 32 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3h1lH1 LYS 32 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.55 3h1lH1 LYS 32 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 3h1lH1 LYS 32 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 3h1lH1 ALA 33 H 0.08 0.23 -0.66 -0.55 8.40 7.51 3h1lH1 ALA 33 HA 0.05 0.07 0.75 -0.75 4.34 4.47 3h1lH1 ALA 33 HB3 0.18 0.01 0.03 -0.04 1.41 1.59 3h1lH1 ARG 34 H 0.08 0.93 0.19 -0.55 8.46 9.11 3h1lH1 ARG 34 HA -0.40 -0.04 0.47 -0.75 4.34 3.61 3h1lH1 ARG 34 HB2 -0.41 -0.03 0.17 -0.04 1.90 1.59 3h1lH1 ARG 34 HB3 -0.05 0.14 0.29 -0.04 1.80 2.14 3h1lH1 ARG 34 HG2 -0.14 0.05 0.02 -0.04 1.67 1.56 3h1lH1 ARG 34 HG3 -0.13 -0.01 -0.21 -0.04 1.67 1.29 3h1lH1 ARG 34 HD2 -0.20 -0.01 0.03 -0.04 3.22 2.99 3h1lH1 ARG 34 HD3 -0.39 -0.10 0.16 -0.04 3.22 2.85 3h1lH1 GLU 35 H -0.02 0.42 -0.41 -0.55 8.60 8.04 3h1lH1 GLU 35 HA -0.05 0.04 0.43 -0.75 4.29 3.96 3h1lH1 GLU 35 HB2 -0.02 0.16 0.11 -0.04 2.09 2.30 3h1lH1 GLU 35 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 3h1lH1 GLU 35 HG2 -0.01 -0.04 -0.20 -0.04 2.34 2.05 3h1lH1 GLU 35 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 3h1lH1 ARG 36 H -0.01 0.31 -0.20 -0.55 8.46 8.01 3h1lH1 ARG 36 HA -0.01 0.03 0.38 -0.75 4.34 3.99 3h1lH1 ARG 36 HB2 0.01 0.13 0.20 -0.04 1.90 2.19 3h1lH1 ARG 36 HB3 -0.00 -0.09 0.01 -0.04 1.80 1.68 3h1lH1 ARG 36 HG2 -0.00 -0.04 0.08 -0.04 1.67 1.66 3h1lH1 ARG 36 HG3 0.00 0.11 0.12 -0.04 1.67 1.86 3h1lH1 ARG 36 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 3h1lH1 ARG 36 HD3 0.01 0.03 0.07 -0.04 3.22 3.29 3h1lH1 LEU 37 H -0.04 0.48 -0.40 -0.55 8.37 7.86 3h1lH1 LEU 37 HA -0.03 -0.06 0.47 -0.75 4.35 3.98 3h1lH1 LEU 37 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.55 3h1lH1 LEU 37 HB3 -0.13 0.19 0.14 -0.04 1.64 1.79 3h1lH1 LEU 37 HG -0.09 0.03 -0.23 -0.04 1.64 1.31 3h1lH1 LEU 37 HD13 -0.03 -0.05 0.03 -0.04 0.93 0.83 3h1lH1 LEU 37 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.73 3h1lH1 GLU 38 H -0.08 0.58 -0.03 -0.55 8.60 8.53 3h1lH1 GLU 38 HA -0.06 -0.02 0.38 -0.75 4.29 3.84 3h1lH1 GLU 38 HB2 -0.05 0.13 0.15 -0.04 2.09 2.28 3h1lH1 GLU 38 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 3h1lH1 GLU 38 HG2 -0.11 0.47 0.24 -0.04 2.34 2.89 3h1lH1 GLU 38 HG3 -0.07 -0.04 0.03 -0.04 2.34 2.22 3h1lH1 LEU 39 H -0.03 0.39 -0.44 -0.55 8.37 7.74 3h1lH1 LEU 39 HA -0.02 0.04 0.39 -0.75 4.35 4.01 3h1lH1 LEU 39 HB2 -0.02 0.16 0.14 -0.04 1.64 1.88 3h1lH1 LEU 39 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.54 3h1lH1 LEU 39 HG -0.02 0.33 0.05 -0.04 1.64 1.96 3h1lH1 LEU 39 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3h1lH1 LEU 39 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3h1lH1 CYS 40 H -0.03 0.43 -0.04 -0.55 8.50 8.32 3h1lH1 CYS 40 HA -0.02 0.02 0.45 -0.75 4.58 4.28 3h1lH1 CYS 40 HB2 -0.02 0.03 0.15 -0.04 2.97 3.09 3h1lH1 CYS 40 HB3 -0.03 0.09 0.25 -0.04 2.97 3.24 3h1lH1 ASP 41 H -0.03 0.62 0.00 -0.55 8.40 8.44 3h1lH1 ASP 41 HA -0.02 -0.05 0.32 -0.75 4.63 4.12 3h1lH1 ASP 41 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.70 3h1lH1 ASP 41 HB3 -0.03 0.18 0.10 -0.04 2.70 2.91 3h1lH1 ALA 42 H -0.02 0.40 -0.46 -0.55 8.40 7.76 3h1lH1 ALA 42 HA -0.01 0.01 0.45 -0.75 4.34 4.03 3h1lH1 ALA 42 HB3 -0.02 0.07 0.12 -0.04 1.41 1.54 3h1lH1 ARG 43 H -0.01 0.44 0.01 -0.55 8.46 8.35 3h1lH1 ARG 43 HA -0.01 0.06 0.56 -0.75 4.34 4.20 3h1lH1 ARG 43 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.88 3h1lH1 ARG 43 HB3 -0.01 0.03 0.13 -0.04 1.80 1.91 3h1lH1 ARG 43 HG2 -0.01 0.09 0.21 -0.04 1.67 1.91 3h1lH1 ARG 43 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.50 3h1lH1 ARG 43 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3h1lH1 ARG 43 HD3 -0.01 0.01 0.00 -0.04 3.22 3.19 3h1lH1 VAL 44 H -0.01 0.66 -0.03 -0.55 8.24 8.31 3h1lH1 VAL 44 HA -0.01 -0.02 0.38 -0.75 4.13 3.72 3h1lH1 VAL 44 HB -0.02 0.02 -0.04 -0.04 2.12 2.04 3h1lH1 VAL 44 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 3h1lH1 VAL 44 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 3h1lH1 SER 45 H -0.01 0.44 -0.22 -0.55 8.46 8.13 3h1lH1 SER 45 HA -0.00 -0.00 0.39 -0.75 4.49 4.12 3h1lH1 SER 45 HB2 -0.01 0.07 0.20 -0.04 3.95 4.17 3h1lH1 SER 45 HB3 -0.01 -0.08 -0.01 -0.04 3.93 3.80 3h1lH1 SER 46 H -0.00 0.44 -0.10 -0.55 8.46 8.24 3h1lH1 SER 46 HA -0.00 -0.01 0.43 -0.75 4.49 4.16 3h1lH1 SER 46 HB2 -0.00 -0.10 0.03 -0.04 3.95 3.84 3h1lH1 SER 46 HB3 -0.00 -0.03 0.14 -0.04 3.93 3.99 3h1lH1 ARG 47 H 0.00 0.53 -0.11 -0.55 8.46 8.34 3h1lH1 ARG 47 HA 0.02 -0.05 0.45 -0.75 4.34 4.00 3h1lH1 ARG 47 HB2 0.01 0.13 0.17 -0.04 1.90 2.17 3h1lH1 ARG 47 HB3 0.02 -0.21 0.02 -0.04 1.80 1.58 3h1lH1 ARG 47 HG2 0.01 -0.05 0.03 -0.04 1.67 1.63 3h1lH1 ARG 47 HG3 0.00 0.06 0.09 -0.04 1.67 1.78 3h1lH1 ARG 47 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.13 3h1lH1 ARG 47 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 3h1lH1 SER 48 H 0.04 0.07 0.16 -0.55 8.46 8.18 3h1lH1 SER 48 HA 0.03 0.30 0.92 -0.75 4.49 4.99 3h1lH1 SER 48 HB2 0.02 -0.05 0.25 -0.04 3.95 4.13 3h1lH1 SER 48 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 3h1lH1 HIS 49 H 0.08 0.05 -0.22 -0.55 8.41 7.78 3h1lH1 HIS 49 HA -0.00 0.13 0.42 -0.75 4.63 4.42 3h1lH1 HIS 49 HB2 -0.00 0.15 -0.26 -0.04 3.26 3.10 3h1lH1 HIS 49 HB3 -0.00 -0.06 -0.00 -0.04 3.20 3.10 3h1lH1 HIS 49 HD2 -0.00 -0.03 0.06 -0.04 6.97 6.95 3h1lH1 HIS 49 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 3h1lH1 THR 50 H 0.00 0.30 0.05 -0.55 8.28 8.08 3h1lH1 THR 50 HA -0.07 0.14 0.92 -0.75 4.39 4.62 3h1lH1 THR 50 HB -0.00 -0.01 -0.01 -0.04 4.32 4.25 3h1lH1 THR 50 HG23 -0.01 0.07 0.00 -0.04 1.22 1.24 3h1lH1 GLU 51 H -0.07 0.13 0.17 -0.55 8.60 8.28 3h1lH1 GLU 51 HA -0.05 0.18 0.59 -0.75 4.29 4.25 3h1lH1 GLU 51 HB2 -0.05 -0.04 0.01 -0.04 2.09 1.98 3h1lH1 GLU 51 HB3 -0.04 0.01 0.10 -0.04 1.99 2.01 3h1lH1 GLU 51 HG2 -0.11 -0.02 0.02 -0.04 2.34 2.19 3h1lH1 GLU 51 HG3 -0.07 0.00 0.03 -0.04 2.34 2.26 3h1lH1 GLU 52 H -0.03 -0.07 -0.16 -0.55 8.60 7.79 3h1lH1 GLU 52 HA -0.03 0.01 0.39 -0.75 4.29 3.91 3h1lH1 GLU 52 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 3h1lH1 GLU 52 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.94 3h1lH1 GLU 52 HG2 -0.03 -0.01 -0.20 -0.04 2.34 2.06 3h1lH1 GLU 52 HG3 -0.03 -0.04 0.11 -0.04 2.34 2.34 3h1lH1 GLN 53 H -0.04 0.21 0.26 -0.55 8.47 8.36 3h1lH1 GLN 53 HA -0.04 0.22 0.66 -0.75 4.36 4.45 3h1lH1 GLN 53 HB2 -0.05 -0.09 0.06 -0.04 2.15 2.03 3h1lH1 GLN 53 HB3 -0.06 -0.09 0.09 -0.04 2.02 1.92 3h1lH1 GLN 53 HG2 -0.03 0.03 -0.00 -0.04 2.40 2.36 3h1lH1 GLN 53 HG3 -0.03 0.28 -0.64 -0.04 2.39 1.96 3h1lH1 GLN 53 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 3h1lH1 GLN 53 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.64 3h1lH1 CYS 54 H -0.05 0.26 0.07 -0.55 8.50 8.23 3h1lH1 CYS 54 HA -0.06 0.22 0.93 -0.75 4.58 4.92 3h1lH1 CYS 54 HB2 -0.05 0.08 0.12 -0.04 2.97 3.08 3h1lH1 CYS 54 HB3 -0.04 -0.03 0.20 -0.04 2.97 3.05 3h1lH1 THR 55 H -0.13 0.18 -0.34 -0.55 8.28 7.44 3h1lH1 THR 55 HA -0.34 0.12 0.39 -0.75 4.39 3.80 3h1lH1 THR 55 HB -0.23 -0.06 0.13 -0.04 4.32 4.11 3h1lH1 THR 55 HG23 -0.83 0.02 -0.11 -0.04 1.22 0.26 3h1lH1 GLU 56 H -0.18 0.16 -0.01 -0.55 8.60 8.02 3h1lH1 GLU 56 HA -0.07 0.08 0.33 -0.75 4.29 3.86 3h1lH1 GLU 56 HB2 -0.03 0.06 0.11 -0.04 2.09 2.19 3h1lH1 GLU 56 HB3 -0.05 -0.01 0.11 -0.04 1.99 1.99 3h1lH1 GLU 56 HG2 0.00 0.02 -0.30 -0.04 2.34 2.02 3h1lH1 GLU 56 HG3 0.03 0.01 -0.07 -0.04 2.34 2.26 3h1lH1 GLU 57 H -0.05 0.08 -0.32 -0.55 8.60 7.76 3h1lH1 GLU 57 HA 0.04 0.05 0.38 -0.75 4.29 4.00 3h1lH1 GLU 57 HB2 -0.02 0.06 0.08 -0.04 2.09 2.16 3h1lH1 GLU 57 HB3 0.00 0.02 -0.06 -0.04 1.99 1.91 3h1lH1 GLU 57 HG2 -0.01 0.12 -0.07 -0.04 2.34 2.33 3h1lH1 GLU 57 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 3h1lH1 LEU 58 H -0.06 0.49 -0.10 -0.55 8.37 8.15 3h1lH1 LEU 58 HA 0.13 -0.01 0.42 -0.75 4.35 4.14 3h1lH1 LEU 58 HB2 -0.02 0.04 0.19 -0.04 1.64 1.82 3h1lH1 LEU 58 HB3 -0.15 0.16 0.30 -0.04 1.64 1.90 3h1lH1 LEU 58 HG 0.23 -0.02 -0.12 -0.04 1.64 1.68 3h1lH1 LEU 58 HD13 0.21 -0.03 0.07 -0.04 0.93 1.14 3h1lH1 LEU 58 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 3h1lH1 PHE 59 H 0.01 0.63 -0.12 -0.55 8.34 8.30 3h1lH1 PHE 59 HA 0.08 -0.02 0.40 -0.75 4.62 4.33 3h1lH1 PHE 59 HB2 0.06 0.18 0.15 -0.04 3.15 3.49 3h1lH1 PHE 59 HB3 0.08 -0.03 -0.02 -0.04 3.06 3.05 3h1lH1 PHE 59 HD2 0.05 -0.03 -0.08 -0.04 7.28 7.17 3h1lH1 PHE 59 HE2 0.03 0.01 -0.04 -0.04 7.38 7.33 3h1lH1 PHE 59 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 3h1lH1 ASP 60 H 0.20 0.57 -0.00 -0.55 8.40 8.61 3h1lH1 ASP 60 HA 0.11 -0.02 0.34 -0.75 4.63 4.31 3h1lH1 ASP 60 HB2 0.11 0.16 0.18 -0.04 2.71 3.12 3h1lH1 ASP 60 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 3h1lH1 PHE 61 H 0.28 0.55 -0.30 -0.55 8.34 8.31 3h1lH1 PHE 61 HA 0.05 -0.01 0.41 -0.75 4.62 4.31 3h1lH1 PHE 61 HB2 0.04 0.01 -0.01 -0.04 3.15 3.15 3h1lH1 PHE 61 HB3 0.07 0.20 0.24 -0.04 3.06 3.52 3h1lH1 PHE 61 HD2 0.04 0.01 0.07 -0.04 7.28 7.35 3h1lH1 PHE 61 HE2 0.02 0.01 0.02 -0.04 7.38 7.39 3h1lH1 PHE 61 HZ 0.02 0.03 0.01 -0.04 7.32 7.35 3h1lH1 LEU 62 H 0.20 0.72 0.15 -0.55 8.37 8.90 3h1lH1 LEU 62 HA -0.33 -0.08 0.41 -0.75 4.35 3.61 3h1lH1 LEU 62 HB2 0.14 0.08 0.19 -0.04 1.64 2.02 3h1lH1 LEU 62 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 3h1lH1 LEU 62 HG 0.27 0.11 0.13 -0.04 1.64 2.10 3h1lH1 LEU 62 HD13 0.22 -0.02 -0.07 -0.04 0.93 1.02 3h1lH1 LEU 62 HD23 0.03 -0.02 0.04 -0.04 0.89 0.89 3h1lH1 HIS 63 H 0.15 1.12 -0.12 -0.55 8.41 9.02 3h1lH1 HIS 63 HA -0.03 -0.04 0.29 -0.75 4.63 4.11 3h1lH1 HIS 63 HB2 0.02 -0.00 0.01 -0.04 3.26 3.25 3h1lH1 HIS 63 HB3 0.03 0.10 0.08 -0.04 3.20 3.36 3h1lH1 HIS 63 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.86 3h1lH1 HIS 63 HE1 0.14 -0.01 -0.03 -0.04 7.75 7.80 3h1lH1 ALA 64 H 0.07 0.54 -0.22 -0.55 8.40 8.25 3h1lH1 ALA 64 HA 0.09 -0.01 0.47 -0.75 4.34 4.14 3h1lH1 ALA 64 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 3h1lH1 ARG 65 H -0.30 0.94 0.12 -0.55 8.46 8.66 3h1lH1 ARG 65 HA -0.17 -0.01 0.35 -0.75 4.34 3.76 3h1lH1 ARG 65 HB2 -1.03 0.03 0.06 -0.04 1.90 0.91 3h1lH1 ARG 65 HB3 -0.47 -0.06 0.19 -0.04 1.80 1.42 3h1lH1 ARG 65 HG2 -0.13 -0.04 -0.18 -0.04 1.67 1.27 3h1lH1 ARG 65 HG3 -0.16 0.01 -0.02 -0.04 1.67 1.46 3h1lH1 ARG 65 HD2 -0.00 0.03 0.00 -0.04 3.22 3.22 3h1lH1 ARG 65 HD3 -0.35 -0.00 -0.01 -0.04 3.22 2.82 3h1lH1 ASP 66 H -0.15 0.53 0.09 -0.55 8.40 8.33 3h1lH1 ASP 66 HA -0.03 -0.07 0.35 -0.75 4.63 4.12 3h1lH1 ASP 66 HB2 -0.08 0.23 0.06 -0.04 2.71 2.88 3h1lH1 ASP 66 HB3 -0.06 -0.05 -0.01 -0.04 2.70 2.53 3h1lH1 HIS 67 H 0.07 0.48 -0.44 -0.55 8.41 7.98 3h1lH1 HIS 67 HA -0.04 -0.02 0.43 -0.75 4.63 4.25 3h1lH1 HIS 67 HB2 0.02 0.14 0.19 -0.04 3.26 3.57 3h1lH1 HIS 67 HB3 0.05 0.07 0.24 -0.04 3.20 3.51 3h1lH1 HIS 67 HD2 0.14 -0.01 0.00 -0.04 6.97 7.06 3h1lH1 HIS 67 HE1 0.23 -0.01 -0.05 -0.04 7.75 7.87 3h1lH1 CYS 68 H 0.10 0.56 0.03 -0.55 8.50 8.65 3h1lH1 CYS 68 HA 0.15 -0.03 0.43 -0.75 4.58 4.37 3h1lH1 CYS 68 HB2 -0.03 -0.04 0.22 -0.04 2.97 3.08 3h1lH1 CYS 68 HB3 -0.02 0.30 0.32 -0.04 2.97 3.53 3h1lH1 VAL 69 H 0.04 0.56 -0.12 -0.55 8.24 8.17 3h1lH1 VAL 69 HA 0.06 -0.01 0.33 -0.75 4.13 3.76 3h1lH1 VAL 69 HB 0.02 0.15 0.12 -0.04 2.12 2.36 3h1lH1 VAL 69 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.81 3h1lH1 VAL 69 HG23 -0.00 0.08 -0.14 -0.04 0.95 0.85 3h1lH1 ALA 70 H 0.05 0.66 -0.13 -0.55 8.40 8.42 3h1lH1 ALA 70 HA 0.07 -0.09 0.43 -0.75 4.34 3.99 3h1lH1 ALA 70 HB3 -0.08 0.04 0.14 -0.04 1.41 1.47 3h1lH1 HIS 71 H 0.18 0.53 -0.38 -0.55 8.41 8.19 3h1lH1 HIS 71 HA 0.01 0.04 0.44 -0.75 4.63 4.37 3h1lH1 HIS 71 HB2 0.09 0.19 0.22 -0.04 3.26 3.72 3h1lH1 HIS 71 HB3 0.06 -0.05 0.02 -0.04 3.20 3.20 3h1lH1 HIS 71 HD2 0.23 0.03 -0.01 -0.04 6.97 7.17 3h1lH1 HIS 71 HE1 0.03 -0.02 0.03 -0.04 7.75 7.75 3h1lH1 LYS 72 H 0.13 0.26 -0.20 -0.55 8.42 8.06 3h1lH1 LYS 72 HA 0.10 0.17 0.85 -0.75 4.32 4.69 3h1lH1 LYS 72 HB2 0.09 -0.05 -0.03 -0.04 1.87 1.84 3h1lH1 LYS 72 HB3 0.11 0.06 0.01 -0.04 1.79 1.92 3h1lH1 LYS 72 HG2 0.16 -0.02 -0.16 -0.04 1.46 1.40 3h1lH1 LYS 72 HG3 0.12 0.02 0.01 -0.04 1.46 1.58 3h1lH1 LYS 72 HD2 0.16 -0.04 -0.04 -0.04 1.69 1.72 3h1lH1 LYS 72 HD3 0.12 0.01 -0.07 -0.04 1.68 1.70 3h1lH1 LYS 72 HE2 0.11 0.05 -0.03 -0.04 2.99 3.07 3h1lH1 LYS 72 HE3 0.13 -0.01 -0.06 -0.04 2.99 3.00 3h1lH1 LEU 73 H 0.12 0.57 0.24 -0.55 8.37 8.76 3h1lH1 LEU 73 HA 0.06 0.01 0.36 -0.75 4.35 4.02 3h1lH1 LEU 73 HB2 0.08 0.04 0.09 -0.04 1.64 1.81 3h1lH1 LEU 73 HB3 0.18 0.05 0.10 -0.04 1.64 1.93 3h1lH1 LEU 73 HG 0.01 0.02 -0.22 -0.04 1.64 1.41 3h1lH1 LEU 73 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 3h1lH1 LEU 73 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 3h1lH1 PHE 74 H 0.34 0.19 -0.36 -0.55 8.34 7.95 3h1lH1 PHE 74 HA -0.01 0.02 0.39 -0.75 4.62 4.27 3h1lH1 PHE 74 HB2 -0.02 0.07 0.00 -0.04 3.15 3.16 3h1lH1 PHE 74 HB3 -0.02 0.06 -0.02 -0.04 3.06 3.04 3h1lH1 PHE 74 HD2 -0.02 -0.01 -0.02 -0.04 7.28 7.19 3h1lH1 PHE 74 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.28 3h1lH1 PHE 74 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 3h1lH1 ASN 75 H 0.11 0.57 -0.24 -0.55 8.53 8.42 3h1lH1 ASN 75 HA 0.06 0.07 0.50 -0.75 4.76 4.64 3h1lH1 ASN 75 HB2 0.05 0.06 0.14 -0.04 2.88 3.09 3h1lH1 ASN 75 HB3 0.04 -0.03 0.06 -0.04 2.79 2.82 3h1lH1 ASN 75 HD21 0.05 0.01 0.03 -0.04 7.03 7.07 3h1lH1 ASN 75 HD22 0.05 0.01 0.04 -0.04 7.74 7.80 3h1lH1 LYS 76 H 0.03 0.23 -0.12 -0.55 8.42 8.01 3h1lH1 LYS 76 HA 0.00 0.12 0.60 -0.75 4.32 4.29 3h1lH1 LYS 76 HB2 -0.00 0.08 0.09 -0.04 1.87 2.00 3h1lH1 LYS 76 HB3 -0.01 -0.08 0.13 -0.04 1.79 1.80 3h1lH1 LYS 76 HG2 0.01 0.02 -0.02 -0.04 1.46 1.44 3h1lH1 LYS 76 HG3 0.03 0.04 -0.00 -0.04 1.46 1.48 3h1lH1 LYS 76 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3h1lH1 LYS 76 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 3h1lH1 LYS 76 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 3h1lH1 LYS 76 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 3h1lH1 LEU 77 H -0.05 0.14 -0.37 -0.55 8.37 7.54 3h1lH1 LEU 77 HA -0.08 0.06 0.67 -0.75 4.35 4.25 3h1lH1 LEU 77 HB2 -0.28 0.10 0.04 -0.04 1.64 1.46 3h1lH1 LEU 77 HB3 -0.22 -0.14 0.08 -0.04 1.64 1.32 3h1lH1 LEU 77 HG -0.17 0.11 -0.06 -0.04 1.64 1.47 3h1lH1 LEU 77 HD13 -0.53 -0.02 -0.07 -0.04 0.93 0.27 3h1lH1 LEU 77 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.73 3h1lH1 LYS 78 H -0.08 0.02 0.05 -0.55 8.42 7.86 3h1lH1 LYS 78 HA -0.02 0.36 0.82 -0.75 4.32 4.72 3h1lH1 LYS 78 HB2 -0.03 0.01 -0.06 -0.04 1.87 1.75 3h1lH1 LYS 78 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 3h1lH1 LYS 78 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 3h1lH1 LYS 78 HG3 -0.01 0.08 0.01 -0.04 1.46 1.50 3h1lH1 LYS 78 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 3h1lH1 LYS 78 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 3h1lH1 LYS 78 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 3h1lH1 LYS 78 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97