============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 6 0.900 24.881 62.795 1.467 -99.200 -91.000 HIS 28 0.900 20.689 72.790 10.695 -99.200 -91.000 PHE 52 1.000 25.764 67.327 16.443 -99.200 -91.000 TYR 54 0.840 22.299 69.544 13.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h34A1 LYS 16 HA -0.01 0.04 0.24 -0.75 4.32 3.84 1h34A1 LYS 16 HB2 0.01 0.00 0.07 -0.04 1.87 1.90 1h34A1 LYS 16 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.73 1h34A1 LYS 16 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1h34A1 LYS 16 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 1h34A1 LYS 16 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.57 1h34A1 LYS 16 HD3 -0.01 0.08 -0.15 -0.04 1.68 1.55 1h34A1 LYS 16 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 1h34A1 LYS 16 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1h34A1 PRO 17 HA -0.62 -0.01 0.43 -0.51 4.44 3.73 1h34A1 PRO 17 HB2 -0.14 0.04 0.11 -0.04 2.28 2.25 1h34A1 PRO 17 HB3 -0.80 -0.05 0.03 -0.04 2.02 1.16 1h34A1 PRO 17 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 1h34A1 PRO 17 HG3 -0.07 -0.03 0.03 -0.04 2.03 1.92 1h34A1 PRO 17 HD2 -0.03 0.13 0.14 -0.04 3.68 3.87 1h34A1 PRO 17 HD3 -0.02 0.13 0.18 -0.04 3.65 3.90 1h34A1 CYS 18 H -0.20 0.32 0.36 -0.55 8.50 8.43 1h34A1 CYS 18 HA 0.03 0.23 0.49 -0.75 4.58 4.58 1h34A1 CYS 18 HB2 0.03 0.18 -0.39 -0.04 2.97 2.75 1h34A1 CYS 18 HB3 0.00 0.06 -0.25 -0.04 2.97 2.74 1h34A1 CYS 19 H 0.07 0.74 -0.09 -0.55 8.50 8.67 1h34A1 CYS 19 HA 0.08 0.07 0.72 -0.75 4.58 4.70 1h34A1 CYS 19 HB2 0.17 0.01 -0.22 -0.04 2.97 2.90 1h34A1 CYS 19 HB3 0.13 0.19 -0.15 -0.04 2.97 3.09 1h34A1 ASP 20 H 0.07 0.11 0.14 -0.55 8.40 8.18 1h34A1 ASP 20 HA 0.06 0.15 0.75 -0.75 4.63 4.84 1h34A1 ASP 20 HB2 0.06 -0.02 0.14 -0.04 2.71 2.85 1h34A1 ASP 20 HB3 0.06 0.07 0.02 -0.04 2.70 2.81 1h34A1 HIS 21 H 0.13 -0.02 0.04 -0.55 8.41 8.01 1h34A1 HIS 21 HA 0.02 0.28 0.91 -0.75 4.63 5.08 1h34A1 HIS 21 HB2 0.02 0.04 -0.11 -0.04 3.26 3.17 1h34A1 HIS 21 HB3 0.02 -0.11 0.11 -0.04 3.20 3.18 1h34A1 HIS 21 HD2 0.01 0.06 0.10 -0.04 6.97 7.10 1h34A1 HIS 21 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.62 1h34A1 CYS 22 H -0.15 0.26 0.02 -0.55 8.50 8.07 1h34A1 CYS 22 HA -0.14 0.25 1.05 -0.75 4.58 4.98 1h34A1 CYS 22 HB2 -0.02 -0.03 -0.11 -0.04 2.97 2.77 1h34A1 CYS 22 HB3 -0.07 0.02 0.03 -0.04 2.97 2.91 1h34A1 SER 23 H -0.14 0.64 0.34 -0.55 8.46 8.75 1h34A1 SER 23 HA -0.13 0.15 0.95 -0.75 4.49 4.72 1h34A1 SER 23 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.91 1h34A1 SER 23 HB3 -0.05 0.01 -0.04 -0.04 3.93 3.81 1h34A1 CYS 24 H -0.05 0.22 0.15 -0.55 8.50 8.28 1h34A1 CYS 24 HA -0.04 0.38 1.08 -0.75 4.58 5.24 1h34A1 CYS 24 HB2 -0.03 -0.04 -0.00 -0.04 2.97 2.86 1h34A1 CYS 24 HB3 -0.03 0.14 -0.08 -0.04 2.97 2.97 1h34A1 THR 25 H -0.02 0.46 0.32 -0.55 8.28 8.49 1h34A1 THR 25 HA -0.01 0.12 0.76 -0.75 4.39 4.51 1h34A1 THR 25 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 1h34A1 THR 25 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 1h34A1 LYS 26 H -0.01 0.12 0.12 -0.55 8.42 8.10 1h34A1 LYS 26 HA -0.00 0.23 0.66 -0.75 4.32 4.45 1h34A1 LYS 26 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 1h34A1 LYS 26 HB3 -0.00 0.01 0.18 -0.04 1.79 1.94 1h34A1 LYS 26 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 1h34A1 LYS 26 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1h34A1 LYS 26 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 1h34A1 LYS 26 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 1h34A1 LYS 26 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1h34A1 LYS 26 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.96 1h34A1 SER 27 H -0.01 0.00 -0.48 -0.55 8.46 7.43 1h34A1 SER 27 HA -0.00 0.17 0.68 -0.75 4.49 4.59 1h34A1 SER 27 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 1h34A1 SER 27 HB3 -0.00 -0.07 -0.05 -0.04 3.93 3.76 1h34A1 ILE 28 H -0.00 0.20 0.07 -0.55 8.25 7.96 1h34A1 ILE 28 HA 0.00 0.12 0.69 -0.75 4.18 4.23 1h34A1 ILE 28 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 1h34A1 ILE 28 HG12 -0.00 -0.02 -0.24 -0.04 1.49 1.19 1h34A1 ILE 28 HG13 0.00 -0.02 -0.04 -0.04 1.21 1.12 1h34A1 ILE 28 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 1h34A1 ILE 28 HD13 0.00 0.03 -0.04 -0.04 0.88 0.82 1h34A1 PRO 29 HA 0.00 0.08 0.37 -0.51 4.44 4.39 1h34A1 PRO 29 HB2 0.01 0.13 0.03 -0.04 2.28 2.40 1h34A1 PRO 29 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 1h34A1 PRO 29 HG2 -0.00 0.03 -0.05 -0.04 2.03 1.97 1h34A1 PRO 29 HG3 0.00 0.00 0.05 -0.04 2.03 2.04 1h34A1 PRO 29 HD2 -0.00 0.10 0.39 -0.04 3.68 4.13 1h34A1 PRO 29 HD3 0.00 0.05 0.16 -0.04 3.65 3.83 1h34A1 PRO 30 HA -0.01 0.04 0.37 -0.51 4.44 4.34 1h34A1 PRO 30 HB2 -0.02 -0.04 -0.10 -0.04 2.28 2.08 1h34A1 PRO 30 HB3 -0.01 0.12 0.09 -0.04 2.02 2.18 1h34A1 PRO 30 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 1h34A1 PRO 30 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 1h34A1 PRO 30 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 1h34A1 PRO 30 HD3 0.00 0.10 0.23 -0.04 3.65 3.94 1h34A1 GLN 31 H -0.02 0.02 0.17 -0.55 8.47 8.10 1h34A1 GLN 31 HA -0.04 0.29 0.92 -0.75 4.36 4.77 1h34A1 GLN 31 HB2 -0.02 -0.12 0.17 -0.04 2.15 2.14 1h34A1 GLN 31 HB3 -0.03 0.02 0.01 -0.04 2.02 1.98 1h34A1 GLN 31 HG2 -0.02 0.05 -0.06 -0.04 2.40 2.32 1h34A1 GLN 31 HG3 -0.01 0.09 -0.23 -0.04 2.39 2.20 1h34A1 GLN 31 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1h34A1 GLN 31 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.57 1h34A1 CYS 32 H -0.09 0.85 0.34 -0.55 8.50 9.05 1h34A1 CYS 32 HA -0.07 0.35 1.21 -0.75 4.58 5.31 1h34A1 CYS 32 HB2 -0.18 0.06 -0.14 -0.04 2.97 2.67 1h34A1 CYS 32 HB3 -0.11 -0.03 -0.26 -0.04 2.97 2.52 1h34A1 ARG 33 H -0.06 0.69 0.40 -0.55 8.46 8.94 1h34A1 ARG 33 HA -0.04 0.22 0.69 -0.75 4.34 4.45 1h34A1 ARG 33 HB2 -0.01 0.10 0.08 -0.04 1.90 2.03 1h34A1 ARG 33 HB3 -0.03 0.07 0.02 -0.04 1.80 1.82 1h34A1 ARG 33 HG2 -0.03 0.00 0.01 -0.04 1.67 1.61 1h34A1 ARG 33 HG3 -0.03 -0.10 -0.20 -0.04 1.67 1.31 1h34A1 ARG 33 HD2 -0.01 0.07 -0.07 -0.04 3.22 3.17 1h34A1 ARG 33 HD3 -0.02 -0.00 -0.08 -0.04 3.22 3.09 1h34A1 CYS 34 H 0.03 0.26 0.20 -0.55 8.50 8.44 1h34A1 CYS 34 HA 0.01 0.17 0.96 -0.75 4.58 4.96 1h34A1 CYS 34 HB2 0.15 -0.01 0.13 -0.04 2.97 3.19 1h34A1 CYS 34 HB3 0.07 0.05 0.25 -0.04 2.97 3.30 1h34A1 THR 35 H 0.01 0.52 0.32 -0.55 8.28 8.58 1h34A1 THR 35 HA 0.03 0.27 0.94 -0.75 4.39 4.87 1h34A1 THR 35 HB 0.08 -0.01 0.13 -0.04 4.32 4.49 1h34A1 THR 35 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1h34A1 ASP 36 H 0.06 -0.04 -0.11 -0.55 8.40 7.76 1h34A1 ASP 36 HA 0.06 0.01 0.34 -0.75 4.63 4.28 1h34A1 ASP 36 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 1h34A1 ASP 36 HB3 0.04 0.12 -0.04 -0.04 2.70 2.77 1h34A1 LEU 37 H 0.02 0.11 0.22 -0.55 8.37 8.17 1h34A1 LEU 37 HA 0.00 0.27 0.77 -0.75 4.35 4.63 1h34A1 LEU 37 HB2 0.01 -0.04 0.18 -0.04 1.64 1.74 1h34A1 LEU 37 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 1h34A1 LEU 37 HG 0.00 0.05 -0.05 -0.04 1.64 1.60 1h34A1 LEU 37 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1h34A1 LEU 37 HD23 -0.00 0.00 -0.24 -0.04 0.89 0.61 1h34A1 ARG 38 H -0.01 0.75 0.28 -0.55 8.46 8.93 1h34A1 ARG 38 HA 0.00 0.17 1.03 -0.75 4.34 4.78 1h34A1 ARG 38 HB2 -0.02 0.06 -0.02 -0.04 1.90 1.88 1h34A1 ARG 38 HB3 -0.00 0.09 0.08 -0.04 1.80 1.92 1h34A1 ARG 38 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 1h34A1 ARG 38 HG3 0.01 -0.10 -0.37 -0.04 1.67 1.17 1h34A1 ARG 38 HD2 0.02 -0.06 0.01 -0.04 3.22 3.16 1h34A1 ARG 38 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.11 1h34A1 LEU 39 H -0.00 0.11 0.19 -0.55 8.37 8.13 1h34A1 LEU 39 HA -0.01 0.30 0.70 -0.75 4.35 4.59 1h34A1 LEU 39 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.74 1h34A1 LEU 39 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 1h34A1 LEU 39 HG -0.00 -0.04 0.02 -0.04 1.64 1.57 1h34A1 LEU 39 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1h34A1 LEU 39 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 1h34A1 ASP 40 H -0.01 0.75 0.28 -0.55 8.40 8.87 1h34A1 ASP 40 HA -0.01 -0.14 0.47 -0.75 4.63 4.20 1h34A1 ASP 40 HB2 -0.01 0.26 -0.07 -0.04 2.71 2.86 1h34A1 ASP 40 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.64 1h34A1 SER 41 H -0.01 0.64 -0.27 -0.55 8.46 8.27 1h34A1 SER 41 HA -0.03 0.01 0.41 -0.75 4.49 4.13 1h34A1 SER 41 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.93 1h34A1 SER 41 HB3 -0.01 0.03 -0.37 -0.04 3.93 3.54 1h34A1 CYS 42 H -0.06 0.09 0.01 -0.55 8.50 7.99 1h34A1 CYS 42 HA -0.10 0.08 0.51 -0.75 4.58 4.31 1h34A1 CYS 42 HB2 -0.14 0.08 -0.02 -0.04 2.97 2.85 1h34A1 CYS 42 HB3 -0.31 -0.07 0.04 -0.04 2.97 2.59 1h34A1 HIS 43 H -0.28 0.02 0.11 -0.55 8.41 7.71 1h34A1 HIS 43 HA -0.06 0.25 0.40 -0.75 4.63 4.47 1h34A1 HIS 43 HB2 -0.14 0.01 -0.39 -0.04 3.26 2.70 1h34A1 HIS 43 HB3 -0.12 0.09 0.20 -0.04 3.20 3.33 1h34A1 HIS 43 HD2 -0.19 0.20 0.14 -0.04 6.97 7.08 1h34A1 HIS 43 HE1 -0.35 0.08 -0.29 -0.04 7.75 7.15 1h34A1 SER 44 H 0.07 0.42 -0.01 -0.55 8.46 8.39 1h34A1 SER 44 HA 0.02 0.12 0.29 -0.75 4.49 4.18 1h34A1 SER 44 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 1h34A1 SER 44 HB3 0.02 0.11 0.11 -0.04 3.93 4.13 1h34A1 ALA 45 H 0.35 0.00 -0.41 -0.55 8.40 7.80 1h34A1 ALA 45 HA 0.10 0.25 0.74 -0.75 4.34 4.67 1h34A1 ALA 45 HB3 0.08 -0.02 0.01 -0.04 1.41 1.44 1h34A1 CYS 46 H 0.00 0.44 -0.52 -0.55 8.50 7.87 1h34A1 CYS 46 HA -0.01 0.01 0.37 -0.75 4.58 4.19 1h34A1 CYS 46 HB2 -0.71 -0.08 -0.02 -0.04 2.97 2.12 1h34A1 CYS 46 HB3 -0.21 0.14 -0.07 -0.04 2.97 2.79 1h34A1 LYS 47 H 0.01 0.01 0.19 -0.55 8.42 8.08 1h34A1 LYS 47 HA 0.01 0.27 0.72 -0.75 4.32 4.56 1h34A1 LYS 47 HB2 0.02 -0.08 0.12 -0.04 1.87 1.89 1h34A1 LYS 47 HB3 0.02 0.01 0.00 -0.04 1.79 1.77 1h34A1 LYS 47 HG2 0.04 -0.00 -0.00 -0.04 1.46 1.45 1h34A1 LYS 47 HG3 0.05 0.11 -0.16 -0.04 1.46 1.42 1h34A1 LYS 47 HD2 0.09 0.07 0.04 -0.04 1.69 1.85 1h34A1 LYS 47 HD3 0.05 -0.05 0.05 -0.04 1.68 1.68 1h34A1 LYS 47 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1h34A1 LYS 47 HE3 0.06 0.02 0.00 -0.04 2.99 3.03 1h34A1 SER 48 H -0.02 -0.01 0.04 -0.55 8.46 7.93 1h34A1 SER 48 HA -0.02 0.26 0.88 -0.75 4.49 4.86 1h34A1 SER 48 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1h34A1 SER 48 HB3 -0.01 -0.12 0.12 -0.04 3.93 3.87 1h34A1 CYS 49 H -0.03 0.30 -0.05 -0.55 8.50 8.17 1h34A1 CYS 49 HA -0.06 0.22 0.97 -0.75 4.58 4.96 1h34A1 CYS 49 HB2 -0.07 0.00 -0.13 -0.04 2.97 2.73 1h34A1 CYS 49 HB3 -0.04 0.04 0.07 -0.04 2.97 3.00 1h34A1 ILE 50 H -0.03 0.68 0.33 -0.55 8.25 8.68 1h34A1 ILE 50 HA -0.02 0.22 1.04 -0.75 4.18 4.67 1h34A1 ILE 50 HB -0.01 0.02 0.05 -0.04 1.89 1.90 1h34A1 ILE 50 HG12 -0.02 0.09 0.10 -0.04 1.49 1.63 1h34A1 ILE 50 HG13 -0.01 -0.05 -0.00 -0.04 1.21 1.10 1h34A1 ILE 50 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1h34A1 ILE 50 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1h34A1 CYS 51 H -0.01 0.26 0.19 -0.55 8.50 8.38 1h34A1 CYS 51 HA -0.01 0.27 1.03 -0.75 4.58 5.11 1h34A1 CYS 51 HB2 -0.01 0.00 -0.08 -0.04 2.97 2.84 1h34A1 CYS 51 HB3 -0.01 0.04 -0.11 -0.04 2.97 2.85 1h34A1 THR 52 H -0.01 0.39 0.28 -0.55 8.28 8.39 1h34A1 THR 52 HA -0.01 0.09 0.60 -0.75 4.39 4.32 1h34A1 THR 52 HB -0.00 0.02 0.01 -0.04 4.32 4.30 1h34A1 THR 52 HG23 -0.00 0.06 0.08 -0.04 1.22 1.31 1h34A1 LEU 53 H -0.00 0.14 0.11 -0.55 8.37 8.06 1h34A1 LEU 53 HA -0.01 0.17 0.66 -0.75 4.35 4.41 1h34A1 LEU 53 HB2 -0.00 -0.03 0.23 -0.04 1.64 1.80 1h34A1 LEU 53 HB3 -0.00 0.01 0.19 -0.04 1.64 1.80 1h34A1 LEU 53 HG -0.00 -0.01 0.06 -0.04 1.64 1.65 1h34A1 LEU 53 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1h34A1 LEU 53 HD23 -0.00 -0.01 0.07 -0.04 0.89 0.91 1h34A1 SER 54 H -0.00 0.50 -0.16 -0.55 8.46 8.25 1h34A1 SER 54 HA -0.00 0.14 0.59 -0.75 4.49 4.46 1h34A1 SER 54 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 1h34A1 SER 54 HB3 -0.00 0.01 -0.29 -0.04 3.93 3.61 1h34A1 ILE 55 H -0.00 0.25 0.08 -0.55 8.25 8.03 1h34A1 ILE 55 HA -0.00 0.05 0.69 -0.75 4.18 4.16 1h34A1 ILE 55 HB -0.00 0.01 0.09 -0.04 1.89 1.94 1h34A1 ILE 55 HG12 -0.00 -0.03 -0.22 -0.04 1.49 1.20 1h34A1 ILE 55 HG13 -0.00 0.01 -0.05 -0.04 1.21 1.13 1h34A1 ILE 55 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 1h34A1 ILE 55 HD13 -0.00 0.13 -0.16 -0.04 0.88 0.80 1h34A1 PRO 56 HA -0.00 0.04 0.40 -0.51 4.44 4.37 1h34A1 PRO 56 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 1h34A1 PRO 56 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1h34A1 PRO 56 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1h34A1 PRO 56 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1h34A1 PRO 56 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 1h34A1 PRO 56 HD3 -0.00 0.13 0.36 -0.04 3.65 4.11 1h34A1 ALA 57 H -0.01 0.08 0.23 -0.55 8.40 8.16 1h34A1 ALA 57 HA -0.01 0.15 0.44 -0.75 4.34 4.18 1h34A1 ALA 57 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1h34A1 GLN 58 H -0.01 0.09 0.20 -0.55 8.47 8.21 1h34A1 GLN 58 HA -0.01 0.35 1.04 -0.75 4.36 4.99 1h34A1 GLN 58 HB2 -0.00 -0.07 0.14 -0.04 2.15 2.17 1h34A1 GLN 58 HB3 -0.00 0.02 -0.05 -0.04 2.02 1.95 1h34A1 GLN 58 HG2 -0.00 0.03 -0.16 -0.04 2.40 2.23 1h34A1 GLN 58 HG3 -0.00 0.06 -0.26 -0.04 2.39 2.15 1h34A1 GLN 58 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1h34A1 GLN 58 HE22 -0.00 0.02 -0.06 -0.04 7.69 7.61 1h34A1 CYS 59 H -0.01 0.71 0.22 -0.55 8.50 8.87 1h34A1 CYS 59 HA -0.02 0.28 1.00 -0.75 4.58 5.09 1h34A1 CYS 59 HB2 -0.03 0.04 -0.32 -0.04 2.97 2.62 1h34A1 CYS 59 HB3 -0.04 -0.01 -0.30 -0.04 2.97 2.58 1h34A1 VAL 60 H -0.03 0.79 0.38 -0.55 8.24 8.83 1h34A1 VAL 60 HA -0.02 0.30 1.00 -0.75 4.13 4.65 1h34A1 VAL 60 HB -0.02 -0.07 0.10 -0.04 2.12 2.10 1h34A1 VAL 60 HG13 -0.01 0.04 -0.16 -0.04 0.97 0.80 1h34A1 VAL 60 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1h34A1 CYS 61 H -0.05 0.23 0.20 -0.55 8.50 8.33 1h34A1 CYS 61 HA -0.08 0.23 1.01 -0.75 4.58 4.98 1h34A1 CYS 61 HB2 -0.24 -0.05 0.15 -0.04 2.97 2.79 1h34A1 CYS 61 HB3 -0.08 0.04 0.25 -0.04 2.97 3.13 1h34A1 ASP 62 H -0.03 0.48 0.27 -0.55 8.40 8.57 1h34A1 ASP 62 HA -0.01 0.62 1.86 -0.75 4.63 6.34 1h34A1 ASP 62 HB2 -0.01 -0.03 0.23 -0.04 2.71 2.86 1h34A1 ASP 62 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 1h34A1 ASP 63 H -0.01 -0.03 -0.12 -0.55 8.40 7.69 1h34A1 ASP 63 HA -0.00 0.03 0.54 -0.75 4.63 4.45 1h34A1 ASP 63 HB2 0.05 -0.02 0.05 -0.04 2.71 2.75 1h34A1 ASP 63 HB3 0.03 0.15 -0.03 -0.04 2.70 2.81 1h34A1 ILE 64 H -0.02 0.09 0.25 -0.55 8.25 8.03 1h34A1 ILE 64 HA -0.06 0.37 1.07 -0.75 4.18 4.81 1h34A1 ILE 64 HB -0.03 -0.06 0.13 -0.04 1.89 1.89 1h34A1 ILE 64 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.47 1h34A1 ILE 64 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.13 1h34A1 ILE 64 HG23 -0.04 0.00 -0.07 -0.04 0.93 0.79 1h34A1 ILE 64 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 1h34A1 ASP 65 H -0.16 0.80 0.41 -0.55 8.40 8.90 1h34A1 ASP 65 HA -0.13 0.16 0.80 -0.75 4.63 4.71 1h34A1 ASP 65 HB2 -0.74 0.16 0.03 -0.04 2.71 2.12 1h34A1 ASP 65 HB3 -1.06 -0.13 0.12 -0.04 2.70 1.59 1h34A1 ASP 66 H -0.03 0.14 0.12 -0.55 8.40 8.08 1h34A1 ASP 66 HA -0.04 0.45 0.82 -0.75 4.63 5.12 1h34A1 ASP 66 HB2 0.03 0.01 0.23 -0.04 2.71 2.95 1h34A1 ASP 66 HB3 0.02 0.00 0.08 -0.04 2.70 2.77 1h34A1 PHE 67 H -0.49 0.17 -0.40 -0.55 8.34 7.07 1h34A1 PHE 67 HA -0.07 0.14 0.52 -0.75 4.62 4.46 1h34A1 PHE 67 HB2 -0.13 0.07 -0.00 -0.04 3.15 3.05 1h34A1 PHE 67 HB3 -0.09 0.07 -0.19 -0.04 3.06 2.81 1h34A1 PHE 67 HD2 -0.25 0.06 -0.39 -0.04 7.28 6.66 1h34A1 PHE 67 HE2 -0.69 -0.01 -0.13 -0.04 7.38 6.51 1h34A1 PHE 67 HZ -0.17 0.02 -0.08 -0.04 7.32 7.05 1h34A1 CYS 68 H 0.05 0.18 0.03 -0.55 8.50 8.21 1h34A1 CYS 68 HA -0.11 0.09 0.71 -0.75 4.58 4.51 1h34A1 CYS 68 HB2 0.02 -0.01 0.00 -0.04 2.97 2.94 1h34A1 CYS 68 HB3 0.02 0.14 -0.10 -0.04 2.97 2.99 1h34A1 TYR 69 H 0.15 0.05 -0.06 -0.55 8.29 7.88 1h34A1 TYR 69 HA 0.12 0.09 0.50 -0.75 4.56 4.52 1h34A1 TYR 69 HB2 -0.04 -0.07 -0.28 -0.04 3.06 2.63 1h34A1 TYR 69 HB3 -0.06 0.15 -0.25 -0.04 2.98 2.77 1h34A1 TYR 69 HD2 -0.01 0.03 -0.09 -0.04 7.15 7.04 1h34A1 TYR 69 HE2 0.07 0.02 -0.09 -0.04 6.85 6.80 1h34A1 GLU 70 H 0.13 0.10 0.12 -0.55 8.60 8.40 1h34A1 GLU 70 HA 0.06 0.09 0.49 -0.75 4.29 4.18 1h34A1 GLU 70 HB2 0.04 0.10 0.09 -0.04 2.09 2.27 1h34A1 GLU 70 HB3 0.03 -0.04 0.13 -0.04 1.99 2.08 1h34A1 GLU 70 HG2 0.06 -0.06 0.15 -0.04 2.34 2.45 1h34A1 GLU 70 HG3 0.07 -0.00 0.16 -0.04 2.34 2.52 1h34A1 PRO 71 HA 0.05 0.26 0.41 -0.51 4.44 4.65 1h34A1 PRO 71 HB2 0.03 0.07 0.01 -0.04 2.28 2.35 1h34A1 PRO 71 HB3 0.04 -0.01 0.14 -0.04 2.02 2.14 1h34A1 PRO 71 HG2 0.03 0.01 0.10 -0.04 2.03 2.12 1h34A1 PRO 71 HG3 0.04 0.06 0.13 -0.04 2.03 2.22 1h34A1 PRO 71 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1h34A1 PRO 71 HD3 0.04 0.11 0.24 -0.04 3.65 4.00 1h34A1 CYS 72 H 0.04 0.03 -0.08 -0.55 8.50 7.94 1h34A1 CYS 72 HA 0.02 0.25 0.46 -0.75 4.58 4.56 1h34A1 CYS 72 HB2 0.03 -0.04 -0.00 -0.04 2.97 2.92 1h34A1 CYS 72 HB3 0.02 0.06 0.00 -0.04 2.97 3.01