============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 71.602 -64.617 -1.420 -99.200 -91.000 HIS 21 0.900 64.095 -91.512 8.971 -99.200 -91.000 HIS 22 0.900 60.141 -89.250 2.856 -99.200 -91.000 HIS 42 0.900 41.051 -95.194 22.863 -99.200 -91.000 TYR 50 0.840 32.258 -96.011 22.562 -99.200 -91.000 TYR 51 0.840 29.216 -99.370 25.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hux51 ALA 2 HA 0.00 -0.04 0.18 -0.75 4.34 3.74 3hux51 ALA 2 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 3hux51 LYS 3 H 0.01 0.28 0.14 -0.55 8.42 8.29 3hux51 LYS 3 HA -0.02 0.01 0.43 -0.75 4.32 3.99 3hux51 LYS 3 HB2 -0.00 0.08 -0.55 -0.04 1.87 1.36 3hux51 LYS 3 HB3 0.02 -0.01 -0.14 -0.04 1.79 1.62 3hux51 LYS 3 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 3hux51 LYS 3 HG3 -0.11 -0.24 0.15 -0.04 1.46 1.23 3hux51 LYS 3 HD2 -0.08 -0.11 0.09 -0.04 1.69 1.55 3hux51 LYS 3 HD3 -0.05 0.09 0.28 -0.04 1.68 1.96 3hux51 LYS 3 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 3hux51 LYS 3 HE3 -0.03 -0.13 0.03 -0.04 2.99 2.83 3hux51 HIS 4 H -0.02 0.04 0.10 -0.55 8.41 7.98 3hux51 HIS 4 HA 0.00 -0.03 0.24 -0.75 4.63 4.09 3hux51 HIS 4 HB2 0.00 -0.05 0.06 -0.04 3.26 3.23 3hux51 HIS 4 HB3 0.00 0.09 0.20 -0.04 3.20 3.45 3hux51 HIS 4 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 3hux51 HIS 4 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71 3hux51 PRO 5 HA 0.01 -0.07 0.41 -0.51 4.44 4.28 3hux51 PRO 5 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 3hux51 PRO 5 HB3 -0.02 0.01 0.07 -0.04 2.02 2.03 3hux51 PRO 5 HG2 -0.07 0.02 0.08 -0.04 2.03 2.02 3hux51 PRO 5 HG3 -0.12 0.01 0.13 -0.04 2.03 2.01 3hux51 PRO 5 HD2 0.04 0.12 0.10 -0.04 3.68 3.90 3hux51 PRO 5 HD3 -0.23 0.04 0.20 -0.04 3.65 3.62 3hux51 VAL 6 H 0.02 0.12 0.21 -0.55 8.24 8.03 3hux51 VAL 6 HA 0.02 0.19 0.82 -0.75 4.13 4.40 3hux51 VAL 6 HB 0.02 -0.01 0.13 -0.04 2.12 2.21 3hux51 VAL 6 HG13 0.03 0.03 -0.17 -0.04 0.97 0.81 3hux51 VAL 6 HG23 0.02 0.02 -0.26 -0.04 0.95 0.68 3hux51 PRO 7 HA 0.01 0.01 0.63 -0.51 4.44 4.58 3hux51 PRO 7 HB2 0.01 0.09 0.00 -0.04 2.28 2.34 3hux51 PRO 7 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 3hux51 PRO 7 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3hux51 PRO 7 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3hux51 PRO 7 HD2 0.01 0.15 0.24 -0.04 3.68 4.04 3hux51 PRO 7 HD3 0.01 0.12 0.09 -0.04 3.65 3.83 3hux51 LYS 8 H 0.00 0.10 0.22 -0.55 8.42 8.18 3hux51 LYS 8 HA 0.01 0.14 0.50 -0.75 4.32 4.21 3hux51 LYS 8 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 3hux51 LYS 8 HB3 0.00 -0.03 0.08 -0.04 1.79 1.81 3hux51 LYS 8 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 3hux51 LYS 8 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 3hux51 LYS 8 HD2 0.01 0.05 0.07 -0.04 1.69 1.78 3hux51 LYS 8 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 3hux51 LYS 8 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3hux51 LYS 8 HE3 0.00 -0.01 0.04 -0.04 2.99 2.99 3hux51 LYS 9 H 0.00 0.14 -0.08 -0.55 8.42 7.93 3hux51 LYS 9 HA 0.00 0.13 0.67 -0.75 4.32 4.38 3hux51 LYS 9 HB2 0.00 -0.06 -0.02 -0.04 1.87 1.75 3hux51 LYS 9 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 3hux51 LYS 9 HG2 0.00 0.08 -0.50 -0.04 1.46 1.00 3hux51 LYS 9 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.30 3hux51 LYS 9 HD2 0.00 -0.07 0.07 -0.04 1.69 1.64 3hux51 LYS 9 HD3 0.00 0.08 0.19 -0.04 1.68 1.91 3hux51 LYS 9 HE2 0.00 0.04 0.02 -0.04 2.99 3.00 3hux51 LYS 9 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 3hux51 LYS 10 H 0.00 0.07 0.12 -0.55 8.42 8.06 3hux51 LYS 10 HA 0.00 0.10 0.40 -0.75 4.32 4.07 3hux51 LYS 10 HB2 0.00 0.03 0.10 -0.04 1.87 1.97 3hux51 LYS 10 HB3 0.00 -0.05 -0.06 -0.04 1.79 1.65 3hux51 LYS 10 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 3hux51 LYS 10 HG3 0.00 0.05 0.06 -0.04 1.46 1.53 3hux51 LYS 10 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 3hux51 LYS 10 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.53 3hux51 LYS 10 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 3hux51 LYS 10 HE3 0.00 0.03 -0.00 -0.04 2.99 2.97 3hux51 THR 11 H -0.00 0.18 0.09 -0.55 8.28 8.00 3hux51 THR 11 HA -0.00 0.16 0.95 -0.75 4.39 4.75 3hux51 THR 11 HB -0.00 -0.01 0.15 -0.04 4.32 4.42 3hux51 THR 11 HG23 -0.00 0.03 -0.19 -0.04 1.22 1.01 3hux51 SER 12 H -0.00 0.18 0.06 -0.55 8.46 8.15 3hux51 SER 12 HA -0.00 0.08 0.32 -0.75 4.49 4.14 3hux51 SER 12 HB2 -0.01 -0.26 0.10 -0.04 3.95 3.74 3hux51 SER 12 HB3 -0.00 0.16 0.15 -0.04 3.93 4.19 3hux51 LYS 13 H -0.01 0.18 0.19 -0.55 8.42 8.22 3hux51 LYS 13 HA -0.01 0.16 0.49 -0.75 4.32 4.21 3hux51 LYS 13 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.83 3hux51 LYS 13 HB3 -0.01 0.06 0.14 -0.04 1.79 1.94 3hux51 LYS 13 HG2 -0.01 0.06 0.05 -0.04 1.46 1.52 3hux51 LYS 13 HG3 -0.01 0.05 0.07 -0.04 1.46 1.53 3hux51 LYS 13 HD2 -0.00 -0.18 0.17 -0.04 1.69 1.64 3hux51 LYS 13 HD3 -0.01 0.02 0.07 -0.04 1.68 1.73 3hux51 LYS 13 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3hux51 LYS 13 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 3hux51 ALA 14 H -0.01 -0.09 -0.37 -0.55 8.40 7.38 3hux51 ALA 14 HA -0.01 0.21 0.52 -0.75 4.34 4.31 3hux51 ALA 14 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 3hux51 ARG 15 H -0.01 -0.01 -0.08 -0.55 8.46 7.81 3hux51 ARG 15 HA -0.01 0.10 0.27 -0.75 4.34 3.95 3hux51 ARG 15 HB2 -0.00 -0.00 0.07 -0.04 1.90 1.93 3hux51 ARG 15 HB3 -0.00 -0.04 0.00 -0.04 1.80 1.72 3hux51 ARG 15 HG2 -0.00 0.04 -0.17 -0.04 1.67 1.50 3hux51 ARG 15 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 3hux51 ARG 15 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.10 3hux51 ARG 15 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 3hux51 ARG 16 H -0.01 0.37 -0.62 -0.55 8.46 7.65 3hux51 ARG 16 HA -0.02 0.07 0.50 -0.75 4.34 4.14 3hux51 ARG 16 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 3hux51 ARG 16 HB3 -0.02 0.10 0.11 -0.04 1.80 1.96 3hux51 ARG 16 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.49 3hux51 ARG 16 HG3 -0.04 -0.05 -0.18 -0.04 1.67 1.36 3hux51 ARG 16 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.13 3hux51 ARG 16 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 3hux51 ASP 17 H -0.03 0.33 -0.14 -0.55 8.40 8.02 3hux51 ASP 17 HA -0.08 0.01 0.36 -0.75 4.63 4.17 3hux51 ASP 17 HB2 -0.03 0.09 0.13 -0.04 2.71 2.85 3hux51 ASP 17 HB3 -0.04 -0.02 0.18 -0.04 2.70 2.77 3hux51 ALA 18 H -0.03 0.15 -1.84 -0.55 8.40 6.13 3hux51 ALA 18 HA -0.03 0.17 0.77 -0.75 4.34 4.50 3hux51 ALA 18 HB3 -0.01 0.10 -0.03 -0.04 1.41 1.44 3hux51 ARG 19 H -0.03 0.55 0.14 -0.55 8.46 8.57 3hux51 ARG 19 HA 0.09 0.15 0.78 -0.75 4.34 4.60 3hux51 ARG 19 HB2 0.07 -0.03 0.18 -0.04 1.90 2.08 3hux51 ARG 19 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 3hux51 ARG 19 HG2 -0.02 0.20 0.24 -0.04 1.67 2.05 3hux51 ARG 19 HG3 -0.06 -0.01 -0.22 -0.04 1.67 1.34 3hux51 ARG 19 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 3hux51 ARG 19 HD3 0.04 -0.03 0.04 -0.04 3.22 3.24 3hux51 ARG 20 H -0.10 0.19 -0.38 -0.55 8.46 7.62 3hux51 ARG 20 HA -0.66 0.10 0.77 -0.75 4.34 3.79 3hux51 ARG 20 HB2 -0.18 0.01 0.04 -0.04 1.90 1.74 3hux51 ARG 20 HB3 -0.28 0.01 0.16 -0.04 1.80 1.65 3hux51 ARG 20 HG2 -0.96 0.01 0.02 -0.04 1.67 0.70 3hux51 ARG 20 HG3 -0.36 0.01 -0.13 -0.04 1.67 1.15 3hux51 ARG 20 HD2 -0.12 -0.02 -0.18 -0.04 3.22 2.85 3hux51 ARG 20 HD3 -0.14 0.00 -0.02 -0.04 3.22 3.02 3hux51 SER 21 H -0.03 0.17 -0.79 -0.55 8.46 7.27 3hux51 SER 21 HA -0.10 0.15 0.51 -0.75 4.49 4.30 3hux51 SER 21 HB2 -0.20 -0.03 0.10 -0.04 3.95 3.78 3hux51 SER 21 HB3 -0.10 0.09 0.03 -0.04 3.93 3.91 3hux51 HIS 22 H 0.14 0.00 -0.38 -0.55 8.41 7.63 3hux51 HIS 22 HA 0.05 0.24 0.83 -0.75 4.63 4.99 3hux51 HIS 22 HB2 0.14 0.03 0.03 -0.04 3.26 3.43 3hux51 HIS 22 HB3 0.05 0.04 -0.01 -0.04 3.20 3.25 3hux51 HIS 22 HD2 0.05 0.03 -0.01 -0.04 6.97 7.00 3hux51 HIS 22 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 3hux51 HIS 23 H 0.48 -0.04 -0.10 -0.55 8.41 8.20 3hux51 HIS 23 HA 0.04 0.05 0.25 -0.75 4.63 4.22 3hux51 HIS 23 HB2 0.02 0.06 0.01 -0.04 3.26 3.32 3hux51 HIS 23 HB3 0.02 -0.00 0.01 -0.04 3.20 3.18 3hux51 HIS 23 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 3hux51 HIS 23 HE1 0.04 0.06 0.06 -0.04 7.75 7.87 3hux51 ALA 24 H 0.09 -0.01 -0.84 -0.55 8.40 7.10 3hux51 ALA 24 HA 0.04 -0.10 0.34 -0.75 4.34 3.86 3hux51 ALA 24 HB3 0.02 0.02 0.01 -0.04 1.41 1.43 3hux51 LEU 25 H 0.02 -0.02 0.19 -0.55 8.37 8.01 3hux51 LEU 25 HA 0.01 0.18 0.71 -0.75 4.35 4.50 3hux51 LEU 25 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 3hux51 LEU 25 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 3hux51 LEU 25 HG 0.02 0.09 0.02 -0.04 1.64 1.72 3hux51 LEU 25 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 3hux51 LEU 25 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 3hux51 THR 26 H 0.01 0.16 0.11 -0.55 8.28 8.01 3hux51 THR 26 HA 0.01 0.27 1.07 -0.75 4.39 4.99 3hux51 THR 26 HB 0.01 0.02 -0.15 -0.04 4.32 4.16 3hux51 THR 26 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 3hux51 PRO 27 HA 0.00 0.04 0.38 -0.51 4.44 4.36 3hux51 PRO 27 HB2 0.00 0.09 0.04 -0.04 2.28 2.37 3hux51 PRO 27 HB3 0.00 -0.03 0.10 -0.04 2.02 2.06 3hux51 PRO 27 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 3hux51 PRO 27 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 3hux51 PRO 27 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 3hux51 PRO 27 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 3hux51 PRO 28 HA 0.00 -0.02 0.40 -0.51 4.44 4.32 3hux51 PRO 28 HB2 0.00 0.08 -0.05 -0.04 2.28 2.28 3hux51 PRO 28 HB3 0.00 0.00 0.14 -0.04 2.02 2.12 3hux51 PRO 28 HG2 0.00 0.01 -0.01 -0.04 2.03 1.99 3hux51 PRO 28 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 3hux51 PRO 28 HD2 0.00 0.00 0.20 -0.04 3.68 3.84 3hux51 PRO 28 HD3 0.00 0.15 0.22 -0.04 3.65 3.98 3hux51 THR 29 H 0.01 0.06 0.18 -0.55 8.28 7.98 3hux51 THR 29 HA 0.01 0.10 0.62 -0.75 4.39 4.38 3hux51 THR 29 HB 0.01 0.01 0.10 -0.04 4.32 4.40 3hux51 THR 29 HG23 0.00 0.00 0.09 -0.04 1.22 1.28 3hux51 LEU 30 H 0.01 0.20 0.22 -0.55 8.37 8.26 3hux51 LEU 30 HA 0.01 0.19 0.84 -0.75 4.35 4.63 3hux51 LEU 30 HB2 0.00 -0.03 -0.07 -0.04 1.64 1.51 3hux51 LEU 30 HB3 0.00 0.02 -0.09 -0.04 1.64 1.53 3hux51 LEU 30 HG 0.00 0.02 -0.91 -0.04 1.64 0.71 3hux51 LEU 30 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 3hux51 LEU 30 HD23 -0.00 0.02 -0.26 -0.04 0.89 0.61 3hux51 VAL 31 H 0.00 0.58 0.29 -0.55 8.24 8.56 3hux51 VAL 31 HA 0.01 0.11 0.76 -0.75 4.13 4.26 3hux51 VAL 31 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 3hux51 VAL 31 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.73 3hux51 VAL 31 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 3hux51 PRO 32 HA -0.00 0.20 0.40 -0.51 4.44 4.52 3hux51 PRO 32 HB2 0.00 -0.15 0.16 -0.04 2.28 2.25 3hux51 PRO 32 HB3 0.00 0.14 0.16 -0.04 2.02 2.29 3hux51 PRO 32 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 3hux51 PRO 32 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 3hux51 PRO 32 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 3hux51 PRO 32 HD3 0.01 0.12 0.23 -0.04 3.65 3.96 3hux51 CYS 33 H -0.00 0.07 -0.11 -0.55 8.50 7.91 3hux51 CYS 33 HA -0.03 -0.02 0.33 -0.75 4.58 4.10 3hux51 CYS 33 HB2 -0.03 0.41 0.15 -0.04 2.97 3.45 3hux51 CYS 33 HB3 -0.02 0.17 -0.28 -0.04 2.97 2.80 3hux51 PRO 34 HA 0.03 0.06 0.45 -0.51 4.44 4.47 3hux51 PRO 34 HB2 0.11 -0.17 0.20 -0.04 2.28 2.38 3hux51 PRO 34 HB3 0.09 0.05 0.12 -0.04 2.02 2.25 3hux51 PRO 34 HG2 0.16 0.04 0.11 -0.04 2.03 2.31 3hux51 PRO 34 HG3 0.07 0.05 0.13 -0.04 2.03 2.24 3hux51 PRO 34 HD2 0.00 0.14 0.16 -0.04 3.68 3.94 3hux51 PRO 34 HD3 0.02 0.13 0.15 -0.04 3.65 3.91 3hux51 GLU 35 H 0.04 0.06 -0.08 -0.55 8.60 8.08 3hux51 GLU 35 HA 0.03 0.12 0.45 -0.75 4.29 4.13 3hux51 GLU 35 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 3hux51 GLU 35 HB3 0.02 0.02 0.18 -0.04 1.99 2.17 3hux51 GLU 35 HG2 0.09 -0.06 0.01 -0.04 2.34 2.34 3hux51 GLU 35 HG3 0.10 -0.08 0.07 -0.04 2.34 2.38 3hux51 CYS 36 H 0.00 0.90 -0.59 -0.55 8.50 8.26 3hux51 CYS 36 HA -0.00 0.02 0.49 -0.75 4.58 4.33 3hux51 CYS 36 HB2 -0.01 0.12 -0.30 -0.04 2.97 2.73 3hux51 CYS 36 HB3 -0.02 -0.02 -0.31 -0.04 2.97 2.58 3hux51 LYS 37 H -0.01 0.03 0.09 -0.55 8.42 7.98 3hux51 LYS 37 HA -0.00 0.12 0.54 -0.75 4.32 4.23 3hux51 LYS 37 HB2 -0.00 0.02 -0.00 -0.04 1.87 1.84 3hux51 LYS 37 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 3hux51 LYS 37 HG2 -0.01 0.03 0.14 -0.04 1.46 1.58 3hux51 LYS 37 HG3 -0.01 -0.56 0.19 -0.04 1.46 1.05 3hux51 LYS 37 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 3hux51 LYS 37 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 3hux51 LYS 37 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 3hux51 LYS 37 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 3hux51 ALA 38 H -0.01 -0.04 0.03 -0.55 8.40 7.83 3hux51 ALA 38 HA -0.01 -0.05 0.30 -0.75 4.34 3.82 3hux51 ALA 38 HB3 -0.02 0.00 -0.04 -0.04 1.41 1.32 3hux51 MET 39 H -0.01 0.01 0.15 -0.55 8.47 8.07 3hux51 MET 39 HA -0.01 0.59 1.04 -0.75 4.52 5.38 3hux51 MET 39 HB2 -0.01 -0.11 0.08 -0.04 2.15 2.08 3hux51 MET 39 HB3 -0.00 -0.01 -0.00 -0.04 2.03 1.97 3hux51 MET 39 HG2 -0.01 0.13 -0.23 -0.04 2.63 2.49 3hux51 MET 39 HG3 -0.00 -0.10 -0.06 -0.04 2.56 2.36 3hux51 MET 39 HE3 0.00 -0.02 -0.08 -0.04 2.10 1.96 3hux51 LYS 40 H -0.02 0.71 0.41 -0.55 8.42 8.97 3hux51 LYS 40 HA -0.02 0.11 0.71 -0.75 4.32 4.37 3hux51 LYS 40 HB2 -0.05 0.06 -0.09 -0.04 1.87 1.76 3hux51 LYS 40 HB3 -0.04 -0.04 -0.05 -0.04 1.79 1.62 3hux51 LYS 40 HG2 -0.07 -0.20 -0.09 -0.04 1.46 1.05 3hux51 LYS 40 HG3 -0.04 0.24 -0.04 -0.04 1.46 1.58 3hux51 LYS 40 HD2 -0.06 0.03 -0.12 -0.04 1.69 1.50 3hux51 LYS 40 HD3 -0.05 -0.01 -0.38 -0.04 1.68 1.20 3hux51 LYS 40 HE2 -0.18 -0.16 -0.01 -0.04 2.99 2.60 3hux51 LYS 40 HE3 -0.14 -0.09 -0.10 -0.04 2.99 2.63 3hux51 PRO 41 HA 0.01 0.21 0.65 -0.51 4.44 4.80 3hux51 PRO 41 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 3hux51 PRO 41 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 3hux51 PRO 41 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 3hux51 PRO 41 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 3hux51 PRO 41 HD2 -0.02 0.05 0.17 -0.04 3.68 3.85 3hux51 PRO 41 HD3 -0.01 0.12 0.14 -0.04 3.65 3.86 3hux51 PRO 42 HA 0.03 0.00 0.36 -0.51 4.44 4.32 3hux51 PRO 42 HB2 0.39 -0.00 -0.01 -0.04 2.28 2.61 3hux51 PRO 42 HB3 0.09 0.01 0.05 -0.04 2.02 2.14 3hux51 PRO 42 HG2 0.12 0.03 -0.02 -0.04 2.03 2.12 3hux51 PRO 42 HG3 0.09 0.02 -0.04 -0.04 2.03 2.06 3hux51 PRO 42 HD2 0.04 0.26 0.09 -0.04 3.68 4.03 3hux51 PRO 42 HD3 0.04 0.07 -0.07 -0.04 3.65 3.65 3hux51 HIS 43 H -0.09 0.08 0.15 -0.55 8.41 8.00 3hux51 HIS 43 HA 0.11 -0.04 0.31 -0.75 4.63 4.25 3hux51 HIS 43 HB2 0.03 0.30 -0.02 -0.04 3.26 3.53 3hux51 HIS 43 HB3 0.05 -0.05 0.19 -0.04 3.20 3.36 3hux51 HIS 43 HD2 0.05 -0.01 0.01 -0.04 6.97 6.98 3hux51 HIS 43 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.70 3hux51 THR 44 H -0.04 0.23 -0.10 -0.55 8.28 7.81 3hux51 THR 44 HA 0.02 0.12 0.79 -0.75 4.39 4.57 3hux51 THR 44 HB -0.02 -0.08 0.01 -0.04 4.32 4.19 3hux51 THR 44 HG23 0.04 0.07 -0.38 -0.04 1.22 0.92 3hux51 VAL 45 H -0.06 0.15 0.05 -0.55 8.24 7.83 3hux51 VAL 45 HA -0.41 0.06 0.49 -0.75 4.13 3.52 3hux51 VAL 45 HB -0.05 0.05 0.10 -0.04 2.12 2.18 3hux51 VAL 45 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.68 3hux51 VAL 45 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 3hux51 CYS 46 H -0.30 0.26 0.15 -0.55 8.50 8.06 3hux51 CYS 46 HA -0.10 0.19 0.25 -0.75 4.58 4.16 3hux51 CYS 46 HB2 -0.14 0.13 0.06 -0.04 2.97 2.98 3hux51 CYS 46 HB3 -0.13 -0.09 -0.04 -0.04 2.97 2.66 3hux51 PRO 47 HA -0.04 0.07 0.45 -0.51 4.44 4.42 3hux51 PRO 47 HB2 -0.02 0.01 0.22 -0.04 2.28 2.44 3hux51 PRO 47 HB3 -0.03 0.04 0.15 -0.04 2.02 2.15 3hux51 PRO 47 HG2 -0.03 0.01 -0.08 -0.04 2.03 1.89 3hux51 PRO 47 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 3hux51 PRO 47 HD2 -0.06 0.10 0.07 -0.04 3.68 3.75 3hux51 PRO 47 HD3 -0.05 0.19 0.07 -0.04 3.65 3.82 3hux51 GLU 48 H -0.05 0.16 -0.87 -0.55 8.60 7.28 3hux51 GLU 48 HA -0.03 0.11 0.42 -0.75 4.29 4.04 3hux51 GLU 48 HB2 -0.03 -0.03 -0.26 -0.04 2.09 1.73 3hux51 GLU 48 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.98 3hux51 GLU 48 HG2 -0.02 -0.07 -0.00 -0.04 2.34 2.21 3hux51 GLU 48 HG3 -0.02 0.31 0.24 -0.04 2.34 2.83 3hux51 CYS 49 H -0.06 0.21 0.13 -0.55 8.50 8.24 3hux51 CYS 49 HA -0.04 0.06 0.32 -0.75 4.58 4.17 3hux51 CYS 49 HB2 -0.03 -0.07 0.12 -0.04 2.97 2.95 3hux51 CYS 49 HB3 -0.03 0.38 0.05 -0.04 2.97 3.33 3hux51 GLY 50 H -0.07 0.18 0.16 -0.55 8.43 8.15 3hux51 GLY 50 HA2 -0.14 0.06 0.28 -0.51 4.01 3.70 3hux51 GLY 50 HA3 -0.08 -0.20 0.35 -0.51 4.01 3.57 3hux51 TYR 51 H -0.09 0.05 0.06 -0.55 8.29 7.76 3hux51 TYR 51 HA -0.63 0.13 0.81 -0.75 4.56 4.12 3hux51 TYR 51 HB2 -0.34 -0.08 0.11 -0.04 3.06 2.71 3hux51 TYR 51 HB3 -1.13 0.12 -0.02 -0.04 2.98 1.91 3hux51 TYR 51 HD2 -0.15 -0.04 -0.03 -0.04 7.15 6.89 3hux51 TYR 51 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 3hux51 TYR 52 H -0.29 0.12 0.00 -0.55 8.29 7.57 3hux51 TYR 52 HA 0.04 -0.03 0.34 -0.75 4.56 4.15 3hux51 TYR 52 HB2 0.03 0.06 0.08 -0.04 3.06 3.18 3hux51 TYR 52 HB3 0.03 -0.02 0.09 -0.04 2.98 3.05 3hux51 TYR 52 HD2 0.04 0.06 0.01 -0.04 7.15 7.22 3hux51 TYR 52 HE2 0.05 0.02 -0.02 -0.04 6.85 6.86 3hux51 ALA 53 H 0.02 0.03 -0.05 -0.55 8.40 7.85 3hux51 ALA 53 HA 0.01 -0.03 0.34 -0.75 4.34 3.92 3hux51 ALA 53 HB3 0.06 0.05 0.13 -0.04 1.41 1.60 3hux51 GLY 54 H -0.03 -0.05 -0.13 -0.55 8.43 7.68 3hux51 GLY 54 HA2 -0.01 0.39 0.85 -0.51 4.01 4.72 3hux51 GLY 54 HA3 -0.03 -0.49 0.38 -0.51 4.01 3.35 3hux51 ARG 55 H 0.01 0.11 0.08 -0.55 8.46 8.11 3hux51 ARG 55 HA 0.00 0.24 0.77 -0.75 4.34 4.60 3hux51 ARG 55 HB2 0.01 -0.03 0.04 -0.04 1.90 1.88 3hux51 ARG 55 HB3 0.01 -0.04 0.08 -0.04 1.80 1.81 3hux51 ARG 55 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 3hux51 ARG 55 HG3 0.00 0.07 0.13 -0.04 1.67 1.83 3hux51 ARG 55 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 3hux51 ARG 55 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 3hux51 LYS 56 H -0.02 -0.19 -0.56 -0.55 8.42 7.10 3hux51 LYS 56 HA -0.03 -0.01 0.23 -0.75 4.32 3.75 3hux51 LYS 56 HB2 -0.04 -0.14 0.04 -0.04 1.87 1.69 3hux51 LYS 56 HB3 -0.04 -0.13 -0.27 -0.04 1.79 1.31 3hux51 LYS 56 HG2 -0.02 0.24 -0.46 -0.04 1.46 1.19 3hux51 LYS 56 HG3 -0.02 0.02 -0.17 -0.04 1.46 1.24 3hux51 LYS 56 HD2 -0.01 0.02 -0.32 -0.04 1.69 1.34 3hux51 LYS 56 HD3 -0.01 0.09 -0.18 -0.04 1.68 1.55 3hux51 LYS 56 HE2 -0.01 0.09 -0.08 -0.04 2.99 2.94 3hux51 LYS 56 HE3 -0.03 -0.11 -0.27 -0.04 2.99 2.54 3hux51 VAL 57 H -0.02 -0.09 -0.04 -0.55 8.24 7.54 3hux51 VAL 57 HA -0.01 -0.06 0.12 -0.75 4.13 3.42 3hux51 VAL 57 HB -0.01 0.07 0.00 -0.04 2.12 2.15 3hux51 VAL 57 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.86 3hux51 VAL 57 HG23 -0.02 -0.04 -0.13 -0.04 0.95 0.72