============================================================================= 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 89.799-113.992 135.090 -99.200 -91.000 HIS 21 0.900 99.000-104.212 107.328 -99.200 -91.000 HIS 22 0.900 102.902-110.157 110.280 -99.200 -91.000 HIS 42 0.900 122.250 -89.689 104.924 -99.200 -91.000 TYR 50 0.840 130.777 -91.025 104.627 -99.200 -91.000 TYR 51 0.840 133.258 -87.471 101.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huz51 ALA 2 HA -0.01 -0.04 0.17 -0.75 4.34 3.71 3huz51 ALA 2 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 3huz51 LYS 3 H -0.01 0.19 0.09 -0.55 8.42 8.14 3huz51 LYS 3 HA -0.07 0.21 1.08 -0.75 4.32 4.79 3huz51 LYS 3 HB2 -0.02 -0.00 0.04 -0.04 1.87 1.85 3huz51 LYS 3 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.71 3huz51 LYS 3 HG2 -0.06 -0.03 -0.01 -0.04 1.46 1.32 3huz51 LYS 3 HG3 -0.19 -0.06 0.06 -0.04 1.46 1.23 3huz51 LYS 3 HD2 -0.04 -0.05 -0.36 -0.04 1.69 1.19 3huz51 LYS 3 HD3 -0.06 -0.04 -0.08 -0.04 1.68 1.46 3huz51 LYS 3 HE2 -0.11 -0.10 0.01 -0.04 2.99 2.74 3huz51 LYS 3 HE3 -0.09 0.25 0.14 -0.04 2.99 3.26 3huz51 HIS 4 H -0.21 0.02 0.11 -0.55 8.41 7.78 3huz51 HIS 4 HA 0.00 -0.02 0.27 -0.75 4.63 4.13 3huz51 HIS 4 HB2 0.00 -0.04 0.03 -0.04 3.26 3.21 3huz51 HIS 4 HB3 0.00 0.06 0.22 -0.04 3.20 3.45 3huz51 HIS 4 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 3huz51 HIS 4 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 3huz51 PRO 5 HA 0.04 -0.10 0.39 -0.51 4.44 4.26 3huz51 PRO 5 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 3huz51 PRO 5 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 3huz51 PRO 5 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 3huz51 PRO 5 HG3 -0.00 0.01 0.11 -0.04 2.03 2.10 3huz51 PRO 5 HD2 0.09 0.11 0.06 -0.04 3.68 3.90 3huz51 PRO 5 HD3 0.05 0.03 0.18 -0.04 3.65 3.87 3huz51 VAL 6 H 0.03 0.14 0.17 -0.55 8.24 8.03 3huz51 VAL 6 HA 0.02 0.15 0.71 -0.75 4.13 4.26 3huz51 VAL 6 HB 0.02 0.26 -0.11 -0.04 2.12 2.25 3huz51 VAL 6 HG13 0.02 -0.05 -0.12 -0.04 0.97 0.79 3huz51 VAL 6 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 3huz51 PRO 7 HA 0.01 -0.02 0.51 -0.51 4.44 4.43 3huz51 PRO 7 HB2 0.01 -0.04 -0.06 -0.04 2.28 2.15 3huz51 PRO 7 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3huz51 PRO 7 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 3huz51 PRO 7 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 3huz51 PRO 7 HD2 0.01 0.16 0.20 -0.04 3.68 4.01 3huz51 PRO 7 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 3huz51 LYS 8 H 0.01 0.07 0.21 -0.55 8.42 8.16 3huz51 LYS 8 HA 0.01 0.18 0.56 -0.75 4.32 4.32 3huz51 LYS 8 HB2 0.01 0.05 0.13 -0.04 1.87 2.01 3huz51 LYS 8 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 3huz51 LYS 8 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 3huz51 LYS 8 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 3huz51 LYS 8 HD2 0.01 0.05 0.06 -0.04 1.69 1.76 3huz51 LYS 8 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3huz51 LYS 8 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3huz51 LYS 8 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 3huz51 LYS 9 H 0.00 0.11 -0.07 -0.55 8.42 7.92 3huz51 LYS 9 HA 0.00 0.14 0.67 -0.75 4.32 4.38 3huz51 LYS 9 HB2 0.00 -0.07 -0.05 -0.04 1.87 1.71 3huz51 LYS 9 HB3 0.00 0.04 -0.09 -0.04 1.79 1.70 3huz51 LYS 9 HG2 0.00 0.16 -0.53 -0.04 1.46 1.05 3huz51 LYS 9 HG3 0.00 -0.05 -0.11 -0.04 1.46 1.26 3huz51 LYS 9 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 3huz51 LYS 9 HD3 0.00 0.06 0.15 -0.04 1.68 1.85 3huz51 LYS 9 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 3huz51 LYS 9 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 3huz51 LYS 10 H 0.00 0.16 0.04 -0.55 8.42 8.07 3huz51 LYS 10 HA 0.00 0.01 0.32 -0.75 4.32 3.90 3huz51 LYS 10 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 3huz51 LYS 10 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 3huz51 LYS 10 HG2 -0.00 0.10 -0.37 -0.04 1.46 1.15 3huz51 LYS 10 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.40 3huz51 LYS 10 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 3huz51 LYS 10 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 3huz51 LYS 10 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3huz51 LYS 10 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 3huz51 THR 11 H 0.00 0.09 0.21 -0.55 8.28 8.03 3huz51 THR 11 HA -0.00 0.01 0.48 -0.75 4.39 4.12 3huz51 THR 11 HB -0.00 -0.03 -0.03 -0.04 4.32 4.21 3huz51 THR 11 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 3huz51 SER 12 H -0.00 0.07 0.23 -0.55 8.46 8.21 3huz51 SER 12 HA -0.01 0.20 0.41 -0.75 4.49 4.34 3huz51 SER 12 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 3huz51 SER 12 HB3 -0.00 0.17 0.17 -0.04 3.93 4.22 3huz51 LYS 13 H -0.01 0.23 0.16 -0.55 8.42 8.24 3huz51 LYS 13 HA -0.02 0.12 0.39 -0.75 4.32 4.05 3huz51 LYS 13 HB2 -0.01 0.04 0.05 -0.04 1.87 1.90 3huz51 LYS 13 HB3 -0.01 0.06 0.17 -0.04 1.79 1.96 3huz51 LYS 13 HG2 -0.01 0.04 0.11 -0.04 1.46 1.56 3huz51 LYS 13 HG3 -0.01 -0.06 0.14 -0.04 1.46 1.49 3huz51 LYS 13 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 3huz51 LYS 13 HD3 -0.01 0.03 0.04 -0.04 1.68 1.71 3huz51 LYS 13 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 3huz51 LYS 13 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.96 3huz51 ALA 14 H -0.01 -0.10 -1.13 -0.55 8.40 6.62 3huz51 ALA 14 HA -0.02 0.27 0.84 -0.75 4.34 4.67 3huz51 ALA 14 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 3huz51 ARG 15 H -0.01 0.06 0.05 -0.55 8.46 8.02 3huz51 ARG 15 HA -0.01 0.12 0.39 -0.75 4.34 4.09 3huz51 ARG 15 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.96 3huz51 ARG 15 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 3huz51 ARG 15 HG2 -0.00 0.03 0.10 -0.04 1.67 1.76 3huz51 ARG 15 HG3 -0.00 0.03 0.08 -0.04 1.67 1.73 3huz51 ARG 15 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 3huz51 ARG 15 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 3huz51 ARG 16 H -0.02 0.18 -0.63 -0.55 8.46 7.43 3huz51 ARG 16 HA -0.03 0.17 0.61 -0.75 4.34 4.33 3huz51 ARG 16 HB2 -0.02 0.08 -0.05 -0.04 1.90 1.87 3huz51 ARG 16 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.70 3huz51 ARG 16 HG2 -0.05 0.01 -0.26 -0.04 1.67 1.33 3huz51 ARG 16 HG3 -0.04 -0.00 -0.12 -0.04 1.67 1.46 3huz51 ARG 16 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 3huz51 ARG 16 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.13 3huz51 ASP 17 H -0.04 0.22 -0.13 -0.55 8.40 7.90 3huz51 ASP 17 HA -0.09 0.07 0.35 -0.75 4.63 4.22 3huz51 ASP 17 HB2 -0.04 0.12 0.09 -0.04 2.71 2.85 3huz51 ASP 17 HB3 -0.05 0.01 0.10 -0.04 2.70 2.73 3huz51 ALA 18 H -0.04 0.07 -1.04 -0.55 8.40 6.84 3huz51 ALA 18 HA -0.06 0.13 0.62 -0.75 4.34 4.28 3huz51 ALA 18 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.34 3huz51 ARG 19 H -0.04 0.41 -0.16 -0.55 8.46 8.12 3huz51 ARG 19 HA 0.02 0.09 0.66 -0.75 4.34 4.37 3huz51 ARG 19 HB2 0.04 -0.05 0.16 -0.04 1.90 2.01 3huz51 ARG 19 HB3 0.00 0.20 0.23 -0.04 1.80 2.19 3huz51 ARG 19 HG2 -0.04 0.11 0.07 -0.04 1.67 1.77 3huz51 ARG 19 HG3 -0.01 -0.03 -0.48 -0.04 1.67 1.11 3huz51 ARG 19 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.16 3huz51 ARG 19 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 3huz51 ARG 20 H -0.12 0.19 -0.55 -0.55 8.46 7.43 3huz51 ARG 20 HA -0.48 0.15 0.62 -0.75 4.34 3.88 3huz51 ARG 20 HB2 -0.21 0.06 0.02 -0.04 1.90 1.73 3huz51 ARG 20 HB3 -0.49 -0.04 0.12 -0.04 1.80 1.35 3huz51 ARG 20 HG2 -0.71 0.01 -0.08 -0.04 1.67 0.85 3huz51 ARG 20 HG3 -0.23 0.17 -0.09 -0.04 1.67 1.48 3huz51 ARG 20 HD2 -0.15 -0.05 -0.11 -0.04 3.22 2.87 3huz51 ARG 20 HD3 -0.24 0.00 -0.03 -0.04 3.22 2.91 3huz51 SER 21 H -0.13 0.26 -0.76 -0.55 8.46 7.29 3huz51 SER 21 HA -0.12 0.07 0.34 -0.75 4.49 4.02 3huz51 SER 21 HB2 -0.27 -0.04 0.09 -0.04 3.95 3.68 3huz51 SER 21 HB3 -0.17 0.08 0.12 -0.04 3.93 3.92 3huz51 HIS 22 H 0.04 0.15 -0.62 -0.55 8.41 7.44 3huz51 HIS 22 HA 0.06 0.20 0.80 -0.75 4.63 4.94 3huz51 HIS 22 HB2 0.10 0.04 0.02 -0.04 3.26 3.38 3huz51 HIS 22 HB3 0.03 0.01 0.15 -0.04 3.20 3.35 3huz51 HIS 22 HD2 0.05 0.08 -0.02 -0.04 6.97 7.04 3huz51 HIS 22 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 3huz51 HIS 23 H 0.21 0.51 -0.33 -0.55 8.41 8.25 3huz51 HIS 23 HA 0.04 0.16 0.69 -0.75 4.63 4.76 3huz51 HIS 23 HB2 0.00 0.19 0.11 -0.04 3.26 3.53 3huz51 HIS 23 HB3 0.01 -0.06 0.16 -0.04 3.20 3.27 3huz51 HIS 23 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 3huz51 HIS 23 HE1 0.04 0.06 -0.05 -0.04 7.75 7.76 3huz51 ALA 24 H 0.09 0.10 -0.42 -0.55 8.40 7.62 3huz51 ALA 24 HA 0.04 0.03 0.53 -0.75 4.34 4.20 3huz51 ALA 24 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 3huz51 LEU 25 H 0.02 0.12 0.19 -0.55 8.37 8.16 3huz51 LEU 25 HA 0.01 0.04 0.39 -0.75 4.35 4.04 3huz51 LEU 25 HB2 0.01 0.07 -0.09 -0.04 1.64 1.58 3huz51 LEU 25 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 3huz51 LEU 25 HG 0.01 0.08 0.10 -0.04 1.64 1.79 3huz51 LEU 25 HD13 0.02 -0.04 0.10 -0.04 0.93 0.97 3huz51 LEU 25 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3huz51 THR 26 H 0.01 0.08 0.15 -0.55 8.28 7.96 3huz51 THR 26 HA 0.01 0.19 0.71 -0.75 4.39 4.55 3huz51 THR 26 HB 0.01 0.05 -0.01 -0.04 4.32 4.33 3huz51 THR 26 HG23 0.01 0.01 -0.02 -0.04 1.22 1.19 3huz51 PRO 27 HA 0.00 0.11 0.41 -0.51 4.44 4.45 3huz51 PRO 27 HB2 0.00 0.04 -0.05 -0.04 2.28 2.24 3huz51 PRO 27 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 3huz51 PRO 27 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 3huz51 PRO 27 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3huz51 PRO 27 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 3huz51 PRO 27 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 3huz51 PRO 28 HA 0.00 -0.03 0.38 -0.51 4.44 4.29 3huz51 PRO 28 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 3huz51 PRO 28 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 3huz51 PRO 28 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 3huz51 PRO 28 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 3huz51 PRO 28 HD2 0.00 0.02 0.17 -0.04 3.68 3.83 3huz51 PRO 28 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 3huz51 THR 29 H 0.01 0.05 0.23 -0.55 8.28 8.02 3huz51 THR 29 HA 0.00 0.01 0.47 -0.75 4.39 4.12 3huz51 THR 29 HB 0.01 0.00 0.13 -0.04 4.32 4.43 3huz51 THR 29 HG23 0.01 -0.00 0.12 -0.04 1.22 1.31 3huz51 LEU 30 H -0.01 0.13 0.25 -0.55 8.37 8.20 3huz51 LEU 30 HA -0.01 0.17 0.92 -0.75 4.35 4.67 3huz51 LEU 30 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 3huz51 LEU 30 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3huz51 LEU 30 HG -0.01 0.20 -0.40 -0.04 1.64 1.39 3huz51 LEU 30 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 3huz51 LEU 30 HD23 -0.01 -0.03 -0.30 -0.04 0.89 0.51 3huz51 VAL 31 H -0.04 1.22 0.48 -0.55 8.24 9.36 3huz51 VAL 31 HA -0.03 0.13 0.86 -0.75 4.13 4.33 3huz51 VAL 31 HB -0.06 -0.06 0.06 -0.04 2.12 2.02 3huz51 VAL 31 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 3huz51 VAL 31 HG23 -0.08 -0.00 -0.17 -0.04 0.95 0.65 3huz51 PRO 32 HA -0.04 0.12 0.39 -0.51 4.44 4.40 3huz51 PRO 32 HB2 -0.05 -0.30 0.16 -0.04 2.28 2.04 3huz51 PRO 32 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 3huz51 PRO 32 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 3huz51 PRO 32 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 3huz51 PRO 32 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 3huz51 PRO 32 HD3 -0.03 0.14 0.25 -0.04 3.65 3.98 3huz51 CYS 33 H -0.08 -0.05 -0.08 -0.55 8.50 7.74 3huz51 CYS 33 HA -0.14 -0.10 0.26 -0.75 4.58 3.85 3huz51 CYS 33 HB2 -0.10 0.07 0.35 -0.04 2.97 3.25 3huz51 CYS 33 HB3 -0.07 0.45 0.02 -0.04 2.97 3.32 3huz51 PRO 34 HA -0.07 0.03 0.36 -0.51 4.44 4.26 3huz51 PRO 34 HB2 -0.18 -0.10 0.12 -0.04 2.28 2.09 3huz51 PRO 34 HB3 -0.10 0.03 0.07 -0.04 2.02 1.99 3huz51 PRO 34 HG2 -0.22 0.02 0.09 -0.04 2.03 1.88 3huz51 PRO 34 HG3 -0.10 0.05 0.10 -0.04 2.03 2.04 3huz51 PRO 34 HD2 -0.22 0.10 0.15 -0.04 3.68 3.67 3huz51 PRO 34 HD3 -0.14 0.09 0.15 -0.04 3.65 3.71 3huz51 GLU 35 H -0.11 0.04 -0.18 -0.55 8.60 7.80 3huz51 GLU 35 HA -0.04 0.09 0.77 -0.75 4.29 4.36 3huz51 GLU 35 HB2 -0.06 -0.06 0.05 -0.04 2.09 1.98 3huz51 GLU 35 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.91 3huz51 GLU 35 HG2 -0.05 -0.09 -0.13 -0.04 2.34 2.03 3huz51 GLU 35 HG3 -0.02 0.00 -0.07 -0.04 2.34 2.21 3huz51 CYS 36 H -0.03 0.10 0.05 -0.55 8.50 8.07 3huz51 CYS 36 HA -0.03 -0.10 0.38 -0.75 4.58 4.08 3huz51 CYS 36 HB2 -0.03 -0.09 0.07 -0.04 2.97 2.88 3huz51 CYS 36 HB3 -0.03 -0.07 -0.25 -0.04 2.97 2.57 3huz51 LYS 37 H -0.02 0.03 0.10 -0.55 8.42 7.97 3huz51 LYS 37 HA -0.03 0.07 0.27 -0.75 4.32 3.88 3huz51 LYS 37 HB2 -0.02 0.03 -0.00 -0.04 1.87 1.83 3huz51 LYS 37 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 3huz51 LYS 37 HG2 -0.02 -0.06 0.10 -0.04 1.46 1.43 3huz51 LYS 37 HG3 -0.02 0.06 -0.03 -0.04 1.46 1.43 3huz51 LYS 37 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.62 3huz51 LYS 37 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3huz51 LYS 37 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3huz51 LYS 37 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 3huz51 ALA 38 H -0.03 -0.12 -0.18 -0.55 8.40 7.53 3huz51 ALA 38 HA -0.03 -0.12 0.34 -0.75 4.34 3.77 3huz51 ALA 38 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 3huz51 MET 39 H -0.03 -0.09 0.17 -0.55 8.47 7.97 3huz51 MET 39 HA -0.04 0.40 0.77 -0.75 4.52 4.89 3huz51 MET 39 HB2 -0.02 -0.11 0.11 -0.04 2.15 2.09 3huz51 MET 39 HB3 -0.02 -0.01 -0.01 -0.04 2.03 1.94 3huz51 MET 39 HG2 -0.02 -0.08 -0.01 -0.04 2.63 2.48 3huz51 MET 39 HG3 -0.02 -0.05 -0.02 -0.04 2.56 2.42 3huz51 MET 39 HE3 -0.02 -0.02 -0.14 -0.04 2.10 1.88 3huz51 LYS 40 H -0.05 0.93 0.49 -0.55 8.42 9.24 3huz51 LYS 40 HA -0.04 0.09 0.65 -0.75 4.32 4.27 3huz51 LYS 40 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.79 3huz51 LYS 40 HB3 -0.07 0.05 -0.31 -0.04 1.79 1.41 3huz51 LYS 40 HG2 -0.13 -0.08 -0.13 -0.04 1.46 1.07 3huz51 LYS 40 HG3 -0.10 0.05 -0.22 -0.04 1.46 1.15 3huz51 LYS 40 HD2 -0.09 0.26 -0.66 -0.04 1.69 1.16 3huz51 LYS 40 HD3 -0.14 -0.04 -0.23 -0.04 1.68 1.23 3huz51 LYS 40 HE2 -0.16 -0.11 -0.28 -0.04 2.99 2.40 3huz51 LYS 40 HE3 -0.19 -0.12 -0.16 -0.04 2.99 2.48 3huz51 PRO 41 HA -0.01 0.22 0.73 -0.51 4.44 4.87 3huz51 PRO 41 HB2 0.01 0.07 0.05 -0.04 2.28 2.37 3huz51 PRO 41 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 3huz51 PRO 41 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 3huz51 PRO 41 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 3huz51 PRO 41 HD2 -0.03 0.08 0.21 -0.04 3.68 3.89 3huz51 PRO 41 HD3 -0.02 0.13 0.14 -0.04 3.65 3.85 3huz51 PRO 42 HA -0.12 0.01 0.29 -0.51 4.44 4.11 3huz51 PRO 42 HB2 -0.09 -0.01 0.04 -0.04 2.28 2.18 3huz51 PRO 42 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 3huz51 PRO 42 HG2 0.13 0.03 -0.07 -0.04 2.03 2.07 3huz51 PRO 42 HG3 0.06 0.03 -0.01 -0.04 2.03 2.06 3huz51 PRO 42 HD2 0.02 0.24 0.20 -0.04 3.68 4.09 3huz51 PRO 42 HD3 -0.01 0.10 0.04 -0.04 3.65 3.75 3huz51 HIS 43 H -0.38 0.08 0.13 -0.55 8.41 7.69 3huz51 HIS 43 HA 0.13 -0.03 0.34 -0.75 4.63 4.32 3huz51 HIS 43 HB2 0.04 0.17 -0.27 -0.04 3.26 3.15 3huz51 HIS 43 HB3 0.07 -0.02 0.14 -0.04 3.20 3.35 3huz51 HIS 43 HD2 0.02 0.04 -0.18 -0.04 6.97 6.81 3huz51 HIS 43 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 3huz51 THR 44 H -0.01 0.29 -0.71 -0.55 8.28 7.31 3huz51 THR 44 HA 0.13 0.16 1.00 -0.75 4.39 4.92 3huz51 THR 44 HB 0.04 -0.09 0.08 -0.04 4.32 4.30 3huz51 THR 44 HG23 0.04 0.14 -0.06 -0.04 1.22 1.30 3huz51 VAL 45 H 0.10 0.16 0.10 -0.55 8.24 8.05 3huz51 VAL 45 HA -0.15 -0.04 0.58 -0.75 4.13 3.77 3huz51 VAL 45 HB 0.09 0.03 0.13 -0.04 2.12 2.34 3huz51 VAL 45 HG13 0.16 0.02 -0.08 -0.04 0.97 1.02 3huz51 VAL 45 HG23 0.33 -0.00 0.03 -0.04 0.95 1.26 3huz51 CYS 46 H -0.30 0.01 0.16 -0.55 8.50 7.83 3huz51 CYS 46 HA -0.10 0.16 0.27 -0.75 4.58 4.16 3huz51 CYS 46 HB2 -0.19 0.09 0.10 -0.04 2.97 2.93 3huz51 CYS 46 HB3 -0.12 -0.27 0.09 -0.04 2.97 2.63 3huz51 PRO 47 HA -0.01 0.11 0.39 -0.51 4.44 4.42 3huz51 PRO 47 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.21 3huz51 PRO 47 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 3huz51 PRO 47 HG2 -0.03 -0.08 0.05 -0.04 2.03 1.93 3huz51 PRO 47 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 3huz51 PRO 47 HD2 -0.06 0.09 0.15 -0.04 3.68 3.82 3huz51 PRO 47 HD3 -0.04 0.18 0.14 -0.04 3.65 3.89 3huz51 GLU 48 H -0.03 0.01 -0.33 -0.55 8.60 7.71 3huz51 GLU 48 HA -0.01 0.16 0.73 -0.75 4.29 4.42 3huz51 GLU 48 HB2 -0.03 -0.08 0.13 -0.04 2.09 2.07 3huz51 GLU 48 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 3huz51 GLU 48 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.26 3huz51 GLU 48 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.26 3huz51 CYS 49 H -0.03 0.06 -0.02 -0.55 8.50 7.96 3huz51 CYS 49 HA -0.01 0.01 0.30 -0.75 4.58 4.13 3huz51 CYS 49 HB2 -0.03 0.01 -0.02 -0.04 2.97 2.88 3huz51 CYS 49 HB3 -0.03 -0.04 -0.02 -0.04 2.97 2.84 3huz51 GLY 50 H -0.04 -0.07 -0.12 -0.55 8.43 7.65 3huz51 GLY 50 HA2 0.02 -0.00 0.30 -0.51 4.01 3.81 3huz51 GLY 50 HA3 0.04 0.43 0.82 -0.51 4.01 4.79 3huz51 TYR 51 H -0.01 0.02 0.13 -0.55 8.29 7.88 3huz51 TYR 51 HA -0.17 -0.05 0.38 -0.75 4.56 3.97 3huz51 TYR 51 HB2 0.08 -0.04 -0.01 -0.04 3.06 3.05 3huz51 TYR 51 HB3 0.29 0.14 -0.15 -0.04 2.98 3.23 3huz51 TYR 51 HD2 -0.14 -0.05 0.04 -0.04 7.15 6.96 3huz51 TYR 51 HE2 0.04 -0.01 -0.21 -0.04 6.85 6.64 3huz51 TYR 52 H -0.35 0.05 0.11 -0.55 8.29 7.55 3huz51 TYR 52 HA 0.05 -0.02 0.37 -0.75 4.56 4.21 3huz51 TYR 52 HB2 0.04 0.07 -0.01 -0.04 3.06 3.11 3huz51 TYR 52 HB3 0.05 -0.01 0.10 -0.04 2.98 3.08 3huz51 TYR 52 HD2 0.09 -0.01 -0.06 -0.04 7.15 7.13 3huz51 TYR 52 HE2 -0.01 0.02 0.01 -0.04 6.85 6.82 3huz51 ALA 53 H 0.13 0.07 0.22 -0.55 8.40 8.27 3huz51 ALA 53 HA 0.07 -0.00 0.35 -0.75 4.34 3.99 3huz51 ALA 53 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 3huz51 GLY 54 H 0.15 0.85 -0.12 -0.55 8.43 8.76 3huz51 GLY 54 HA2 0.08 0.05 0.43 -0.51 4.01 4.06 3huz51 GLY 54 HA3 0.18 -0.13 0.09 -0.51 4.01 3.63 3huz51 ARG 55 H 0.10 0.03 0.07 -0.55 8.46 8.11 3huz51 ARG 55 HA 0.04 0.18 0.79 -0.75 4.34 4.60 3huz51 ARG 55 HB2 0.04 -0.04 0.04 -0.04 1.90 1.90 3huz51 ARG 55 HB3 0.05 -0.02 0.01 -0.04 1.80 1.81 3huz51 ARG 55 HG2 0.03 -0.04 0.03 -0.04 1.67 1.64 3huz51 ARG 55 HG3 0.03 0.08 0.06 -0.04 1.67 1.80 3huz51 ARG 55 HD2 0.03 0.09 0.12 -0.04 3.22 3.41 3huz51 ARG 55 HD3 0.02 -0.04 0.04 -0.04 3.22 3.20 3huz51 LYS 56 H 0.03 0.18 0.15 -0.55 8.42 8.22 3huz51 LYS 56 HA 0.03 0.08 0.40 -0.75 4.32 4.07 3huz51 LYS 56 HB2 0.02 -0.00 0.31 -0.04 1.87 2.16 3huz51 LYS 56 HB3 0.03 0.19 -0.04 -0.04 1.79 1.93 3huz51 LYS 56 HG2 0.02 0.04 -0.26 -0.04 1.46 1.22 3huz51 LYS 56 HG3 0.02 -0.05 -0.16 -0.04 1.46 1.23 3huz51 LYS 56 HD2 0.04 -0.13 -0.48 -0.04 1.69 1.07 3huz51 LYS 56 HD3 0.03 -0.07 -0.19 -0.04 1.68 1.41 3huz51 LYS 56 HE2 0.04 -0.14 -0.19 -0.04 2.99 2.65 3huz51 LYS 56 HE3 0.05 0.19 -0.34 -0.04 2.99 2.84 3huz51 VAL 57 H 0.01 0.31 0.12 -0.55 8.24 8.13 3huz51 VAL 57 HA 0.01 0.11 0.64 -0.75 4.13 4.14 3huz51 VAL 57 HB 0.00 -0.13 0.24 -0.04 2.12 2.20 3huz51 VAL 57 HG13 0.00 0.03 0.10 -0.04 0.97 1.06 3huz51 VAL 57 HG23 0.00 0.07 0.12 -0.04 0.95 1.11 3huz51 LEU 58 H 0.01 0.13 0.15 -0.55 8.37 8.11 3huz51 LEU 58 HA 0.01 0.19 0.89 -0.75 4.35 4.69 3huz51 LEU 58 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 3huz51 LEU 58 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 3huz51 LEU 58 HG 0.00 -0.04 -0.00 -0.04 1.64 1.56 3huz51 LEU 58 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 3huz51 LEU 58 HD23 0.01 0.04 -0.09 -0.04 0.89 0.80 3huz51 GLU 59 H 0.01 0.26 0.14 -0.55 8.60 8.47 3huz51 GLU 59 HA 0.01 0.11 0.91 -0.75 4.29 4.56 3huz51 GLU 59 HB2 0.01 0.04 0.02 -0.04 2.09 2.13 3huz51 GLU 59 HB3 0.01 -0.03 -0.07 -0.04 1.99 1.86 3huz51 GLU 59 HG2 0.01 -0.00 -0.51 -0.04 2.34 1.80 3huz51 GLU 59 HG3 0.01 0.03 -0.14 -0.04 2.34 2.20 3huz51 VAL 60 H 0.00 0.13 0.03 -0.55 8.24 7.86 3huz51 VAL 60 HA 0.00 0.24 0.67 -0.75 4.13 4.29 3huz51 VAL 60 HB 0.00 0.01 0.06 -0.04 2.12 2.15 3huz51 VAL 60 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 3huz51 VAL 60 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80