============================================================================= 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 -16.237 114.293 175.710 -99.200 -91.000 HIS 21 0.900 -8.374 104.871 203.256 -99.200 -91.000 HIS 22 0.900 -4.300 110.703 200.430 -99.200 -91.000 HIS 42 0.900 15.176 90.602 207.345 -99.200 -91.000 TYR 50 0.840 24.750 91.510 207.678 -99.200 -91.000 TYR 51 0.840 27.242 88.449 210.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8f51 ALA 2 HA 0.00 -0.04 0.16 -0.75 4.34 3.71 3i8f51 ALA 2 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 3i8f51 LYS 3 H 0.01 0.32 0.12 -0.55 8.42 8.31 3i8f51 LYS 3 HA -0.02 -0.00 0.29 -0.75 4.32 3.84 3i8f51 LYS 3 HB2 -0.00 0.19 -0.38 -0.04 1.87 1.63 3i8f51 LYS 3 HB3 0.03 0.00 -0.12 -0.04 1.79 1.66 3i8f51 LYS 3 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.45 3i8f51 LYS 3 HG3 -0.07 -0.41 0.20 -0.04 1.46 1.14 3i8f51 LYS 3 HD2 -0.03 0.13 0.15 -0.04 1.69 1.89 3i8f51 LYS 3 HD3 -0.07 -0.07 0.07 -0.04 1.68 1.56 3i8f51 LYS 3 HE2 -0.12 -0.09 0.05 -0.04 2.99 2.79 3i8f51 LYS 3 HE3 -0.04 0.09 0.01 -0.04 2.99 3.01 3i8f51 HIS 4 H 0.02 0.05 0.09 -0.55 8.41 8.03 3i8f51 HIS 4 HA 0.00 -0.02 0.28 -0.75 4.63 4.14 3i8f51 HIS 4 HB2 -0.00 -0.04 0.16 -0.04 3.26 3.34 3i8f51 HIS 4 HB3 0.00 0.09 0.23 -0.04 3.20 3.48 3i8f51 HIS 4 HD2 0.00 0.01 -0.00 -0.04 6.97 6.93 3i8f51 HIS 4 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 3i8f51 PRO 5 HA 0.00 -0.03 0.45 -0.51 4.44 4.36 3i8f51 PRO 5 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 3i8f51 PRO 5 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 3i8f51 PRO 5 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3i8f51 PRO 5 HG3 -0.07 0.01 0.09 -0.04 2.03 2.02 3i8f51 PRO 5 HD2 0.07 0.11 0.09 -0.04 3.68 3.90 3i8f51 PRO 5 HD3 0.07 0.03 0.18 -0.04 3.65 3.88 3i8f51 VAL 6 H 0.01 0.15 0.25 -0.55 8.24 8.11 3i8f51 VAL 6 HA 0.02 0.13 0.72 -0.75 4.13 4.24 3i8f51 VAL 6 HB 0.03 0.30 -0.16 -0.04 2.12 2.24 3i8f51 VAL 6 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 3i8f51 VAL 6 HG23 0.01 -0.01 0.06 -0.04 0.95 0.98 3i8f51 PRO 7 HA 0.01 -0.03 0.51 -0.51 4.44 4.41 3i8f51 PRO 7 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 3i8f51 PRO 7 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 3i8f51 PRO 7 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 3i8f51 PRO 7 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 3i8f51 PRO 7 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 3i8f51 PRO 7 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 3i8f51 LYS 8 H 0.00 0.08 0.23 -0.55 8.42 8.18 3i8f51 LYS 8 HA 0.01 0.15 0.49 -0.75 4.32 4.21 3i8f51 LYS 8 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 3i8f51 LYS 8 HB3 0.00 -0.04 0.08 -0.04 1.79 1.80 3i8f51 LYS 8 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 3i8f51 LYS 8 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 3i8f51 LYS 8 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 3i8f51 LYS 8 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 3i8f51 LYS 8 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 3i8f51 LYS 8 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 3i8f51 LYS 9 H 0.00 0.14 0.00 -0.55 8.42 8.01 3i8f51 LYS 9 HA 0.00 0.19 0.75 -0.75 4.32 4.51 3i8f51 LYS 9 HB2 0.00 -0.07 -0.08 -0.04 1.87 1.69 3i8f51 LYS 9 HB3 0.00 0.05 -0.03 -0.04 1.79 1.78 3i8f51 LYS 9 HG2 0.00 0.02 -0.50 -0.04 1.46 0.94 3i8f51 LYS 9 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.30 3i8f51 LYS 9 HD2 0.00 -0.06 0.06 -0.04 1.69 1.65 3i8f51 LYS 9 HD3 0.00 0.15 0.16 -0.04 1.68 1.95 3i8f51 LYS 9 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 3i8f51 LYS 9 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 3i8f51 LYS 10 H 0.00 0.14 0.08 -0.55 8.42 8.09 3i8f51 LYS 10 HA 0.01 0.07 0.43 -0.75 4.32 4.07 3i8f51 LYS 10 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 3i8f51 LYS 10 HB3 0.00 -0.04 0.11 -0.04 1.79 1.82 3i8f51 LYS 10 HG2 0.01 0.01 -0.41 -0.04 1.46 1.02 3i8f51 LYS 10 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 3i8f51 LYS 10 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 3i8f51 LYS 10 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 3i8f51 LYS 10 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 3i8f51 LYS 10 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 3i8f51 THR 11 H 0.01 0.14 0.16 -0.55 8.28 8.04 3i8f51 THR 11 HA 0.01 0.02 0.44 -0.75 4.39 4.11 3i8f51 THR 11 HB 0.01 0.00 -0.03 -0.04 4.32 4.26 3i8f51 THR 11 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 3i8f51 SER 12 H 0.01 0.12 0.19 -0.55 8.46 8.24 3i8f51 SER 12 HA 0.01 0.11 0.41 -0.75 4.49 4.25 3i8f51 SER 12 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 3i8f51 SER 12 HB3 0.00 0.15 0.16 -0.04 3.93 4.20 3i8f51 LYS 13 H 0.01 0.19 0.18 -0.55 8.42 8.24 3i8f51 LYS 13 HA 0.01 0.12 0.38 -0.75 4.32 4.08 3i8f51 LYS 13 HB2 0.01 -0.06 0.14 -0.04 1.87 1.91 3i8f51 LYS 13 HB3 0.01 0.06 0.05 -0.04 1.79 1.86 3i8f51 LYS 13 HG2 0.01 0.06 0.09 -0.04 1.46 1.58 3i8f51 LYS 13 HG3 0.01 -0.03 0.15 -0.04 1.46 1.55 3i8f51 LYS 13 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 3i8f51 LYS 13 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 3i8f51 LYS 13 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 3i8f51 LYS 13 HE3 0.00 -0.01 0.04 -0.04 2.99 2.99 3i8f51 ALA 14 H 0.01 0.07 -0.20 -0.55 8.40 7.73 3i8f51 ALA 14 HA 0.01 0.09 0.35 -0.75 4.34 4.03 3i8f51 ALA 14 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 3i8f51 ARG 15 H 0.01 0.01 -0.22 -0.55 8.46 7.70 3i8f51 ARG 15 HA 0.01 0.05 0.34 -0.75 4.34 3.98 3i8f51 ARG 15 HB2 0.01 -0.07 0.10 -0.04 1.90 1.90 3i8f51 ARG 15 HB3 0.01 0.05 0.03 -0.04 1.80 1.85 3i8f51 ARG 15 HG2 0.01 0.04 -0.10 -0.04 1.67 1.58 3i8f51 ARG 15 HG3 0.01 0.02 0.05 -0.04 1.67 1.70 3i8f51 ARG 15 HD2 0.01 -0.08 0.03 -0.04 3.22 3.13 3i8f51 ARG 15 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 3i8f51 ARG 16 H 0.01 0.61 -0.33 -0.55 8.46 8.20 3i8f51 ARG 16 HA 0.02 0.02 0.39 -0.75 4.34 4.03 3i8f51 ARG 16 HB2 0.02 0.00 -0.02 -0.04 1.90 1.87 3i8f51 ARG 16 HB3 0.02 0.10 0.16 -0.04 1.80 2.04 3i8f51 ARG 16 HG2 0.03 -0.00 -0.14 -0.04 1.67 1.52 3i8f51 ARG 16 HG3 0.04 -0.03 -0.12 -0.04 1.67 1.52 3i8f51 ARG 16 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.17 3i8f51 ARG 16 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 3i8f51 ASP 17 H 0.02 0.53 0.09 -0.55 8.40 8.49 3i8f51 ASP 17 HA 0.03 0.00 0.34 -0.75 4.63 4.25 3i8f51 ASP 17 HB2 0.01 0.08 0.10 -0.04 2.71 2.85 3i8f51 ASP 17 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 3i8f51 ALA 18 H 0.01 0.49 -0.45 -0.55 8.40 7.91 3i8f51 ALA 18 HA -0.00 0.01 0.44 -0.75 4.34 4.04 3i8f51 ALA 18 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3i8f51 ARG 19 H 0.01 0.63 -0.13 -0.55 8.46 8.41 3i8f51 ARG 19 HA -0.01 0.02 0.48 -0.75 4.34 4.07 3i8f51 ARG 19 HB2 0.01 0.05 0.20 -0.04 1.90 2.12 3i8f51 ARG 19 HB3 0.03 0.07 0.09 -0.04 1.80 1.96 3i8f51 ARG 19 HG2 -0.02 -0.03 0.13 -0.04 1.67 1.71 3i8f51 ARG 19 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.68 3i8f51 ARG 19 HD2 0.10 -0.00 -0.02 -0.04 3.22 3.25 3i8f51 ARG 19 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 3i8f51 ARG 20 H -0.02 0.33 -0.53 -0.55 8.46 7.69 3i8f51 ARG 20 HA -0.68 0.09 0.72 -0.75 4.34 3.71 3i8f51 ARG 20 HB2 0.04 0.12 0.12 -0.04 1.90 2.15 3i8f51 ARG 20 HB3 0.19 -0.07 0.16 -0.04 1.80 2.04 3i8f51 ARG 20 HG2 0.31 0.01 -0.12 -0.04 1.67 1.83 3i8f51 ARG 20 HG3 0.08 0.17 -0.11 -0.04 1.67 1.77 3i8f51 ARG 20 HD2 0.08 -0.03 -0.05 -0.04 3.22 3.18 3i8f51 ARG 20 HD3 0.17 -0.01 -0.02 -0.04 3.22 3.33 3i8f51 SER 21 H -0.04 0.46 -0.43 -0.55 8.46 7.91 3i8f51 SER 21 HA -0.07 0.04 0.43 -0.75 4.49 4.14 3i8f51 SER 21 HB2 -0.12 -0.06 0.16 -0.04 3.95 3.88 3i8f51 SER 21 HB3 -0.04 0.08 0.19 -0.04 3.93 4.12 3i8f51 HIS 22 H -0.08 0.09 -0.55 -0.55 8.41 7.32 3i8f51 HIS 22 HA -0.05 0.23 0.89 -0.75 4.63 4.94 3i8f51 HIS 22 HB2 -0.15 0.05 -0.01 -0.04 3.26 3.11 3i8f51 HIS 22 HB3 -0.04 0.01 0.08 -0.04 3.20 3.21 3i8f51 HIS 22 HD2 -0.02 0.00 -0.00 -0.04 6.97 6.91 3i8f51 HIS 22 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 3i8f51 HIS 23 H -0.14 0.22 -0.14 -0.55 8.41 7.80 3i8f51 HIS 23 HA 0.05 0.10 0.43 -0.75 4.63 4.45 3i8f51 HIS 23 HB2 0.03 0.08 0.09 -0.04 3.26 3.42 3i8f51 HIS 23 HB3 0.02 -0.04 0.05 -0.04 3.20 3.19 3i8f51 HIS 23 HD2 0.04 0.05 -0.09 -0.04 6.97 6.93 3i8f51 HIS 23 HE1 0.02 -0.03 -0.10 -0.04 7.75 7.60 3i8f51 ALA 24 H 0.05 0.08 -0.35 -0.55 8.40 7.63 3i8f51 ALA 24 HA 0.05 -0.11 0.35 -0.75 4.34 3.87 3i8f51 ALA 24 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 3i8f51 LEU 25 H 0.03 -0.04 0.16 -0.55 8.37 7.98 3i8f51 LEU 25 HA 0.03 0.15 0.47 -0.75 4.35 4.25 3i8f51 LEU 25 HB2 0.02 -0.07 0.07 -0.04 1.64 1.62 3i8f51 LEU 25 HB3 0.02 -0.01 0.06 -0.04 1.64 1.66 3i8f51 LEU 25 HG 0.02 0.08 0.07 -0.04 1.64 1.78 3i8f51 LEU 25 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 3i8f51 LEU 25 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 3i8f51 THR 26 H 0.02 0.17 0.12 -0.55 8.28 8.05 3i8f51 THR 26 HA 0.01 0.20 0.87 -0.75 4.39 4.72 3i8f51 THR 26 HB 0.02 0.03 -0.11 -0.04 4.32 4.22 3i8f51 THR 26 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 3i8f51 PRO 27 HA 0.01 0.05 0.41 -0.51 4.44 4.39 3i8f51 PRO 27 HB2 0.01 0.11 -0.03 -0.04 2.28 2.32 3i8f51 PRO 27 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 3i8f51 PRO 27 HG2 0.01 0.02 -0.00 -0.04 2.03 2.01 3i8f51 PRO 27 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 3i8f51 PRO 27 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 3i8f51 PRO 27 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 3i8f51 PRO 28 HA 0.01 0.04 0.49 -0.51 4.44 4.47 3i8f51 PRO 28 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 3i8f51 PRO 28 HB3 0.01 0.01 0.12 -0.04 2.02 2.13 3i8f51 PRO 28 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 3i8f51 PRO 28 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 3i8f51 PRO 28 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 3i8f51 PRO 28 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 3i8f51 THR 29 H 0.02 0.10 0.20 -0.55 8.28 8.04 3i8f51 THR 29 HA 0.01 0.11 0.64 -0.75 4.39 4.40 3i8f51 THR 29 HB 0.02 0.01 0.09 -0.04 4.32 4.40 3i8f51 THR 29 HG23 0.02 0.02 0.08 -0.04 1.22 1.30 3i8f51 LEU 30 H 0.01 0.20 0.18 -0.55 8.37 8.22 3i8f51 LEU 30 HA 0.01 0.18 0.81 -0.75 4.35 4.59 3i8f51 LEU 30 HB2 0.01 0.00 -0.11 -0.04 1.64 1.50 3i8f51 LEU 30 HB3 0.01 -0.12 -0.01 -0.04 1.64 1.48 3i8f51 LEU 30 HG 0.01 0.02 -0.91 -0.04 1.64 0.72 3i8f51 LEU 30 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 3i8f51 LEU 30 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.68 3i8f51 VAL 31 H -0.00 0.46 0.24 -0.55 8.24 8.38 3i8f51 VAL 31 HA -0.01 0.11 0.63 -0.75 4.13 4.11 3i8f51 VAL 31 HB -0.03 0.09 0.08 -0.04 2.12 2.22 3i8f51 VAL 31 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 3i8f51 VAL 31 HG23 -0.03 -0.03 -0.15 -0.04 0.95 0.70 3i8f51 PRO 32 HA -0.01 0.12 0.69 -0.51 4.44 4.73 3i8f51 PRO 32 HB2 -0.01 0.05 -0.11 -0.04 2.28 2.16 3i8f51 PRO 32 HB3 -0.01 0.10 -0.08 -0.04 2.02 2.00 3i8f51 PRO 32 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 3i8f51 PRO 32 HG3 -0.01 0.01 -0.09 -0.04 2.03 1.91 3i8f51 PRO 32 HD2 -0.02 0.11 0.19 -0.04 3.68 3.92 3i8f51 PRO 32 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 3i8f51 CYS 33 H -0.01 0.75 0.13 -0.55 8.50 8.83 3i8f51 CYS 33 HA -0.03 0.07 0.37 -0.75 4.58 4.23 3i8f51 CYS 33 HB2 -0.01 -0.05 0.00 -0.04 2.97 2.88 3i8f51 CYS 33 HB3 -0.01 -0.19 0.02 -0.04 2.97 2.74 3i8f51 PRO 34 HA -0.02 0.09 0.35 -0.51 4.44 4.36 3i8f51 PRO 34 HB2 -0.01 0.01 0.01 -0.04 2.28 2.24 3i8f51 PRO 34 HB3 -0.03 0.03 0.14 -0.04 2.02 2.11 3i8f51 PRO 34 HG2 -0.05 -0.06 0.08 -0.04 2.03 1.96 3i8f51 PRO 34 HG3 -0.07 0.03 0.09 -0.04 2.03 2.04 3i8f51 PRO 34 HD2 -0.06 -0.00 0.23 -0.04 3.68 3.81 3i8f51 PRO 34 HD3 -0.05 0.24 0.25 -0.04 3.65 4.05 3i8f51 GLU 35 H -0.02 -0.06 -0.32 -0.55 8.60 7.66 3i8f51 GLU 35 HA 0.00 0.18 0.79 -0.75 4.29 4.51 3i8f51 GLU 35 HB2 -0.01 -0.09 0.03 -0.04 2.09 1.98 3i8f51 GLU 35 HB3 0.01 -0.00 0.00 -0.04 1.99 1.96 3i8f51 GLU 35 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 3i8f51 GLU 35 HG3 0.03 0.01 -0.03 -0.04 2.34 2.32 3i8f51 CYS 36 H -0.01 -0.07 -0.16 -0.55 8.50 7.71 3i8f51 CYS 36 HA -0.00 0.21 0.84 -0.75 4.58 4.87 3i8f51 CYS 36 HB2 -0.00 0.02 0.02 -0.04 2.97 2.97 3i8f51 CYS 36 HB3 -0.00 -0.19 0.18 -0.04 2.97 2.91 3i8f51 LYS 37 H -0.00 0.04 0.17 -0.55 8.42 8.08 3i8f51 LYS 37 HA -0.00 0.26 0.77 -0.75 4.32 4.60 3i8f51 LYS 37 HB2 -0.00 0.03 0.02 -0.04 1.87 1.88 3i8f51 LYS 37 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 3i8f51 LYS 37 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.40 3i8f51 LYS 37 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 3i8f51 LYS 37 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 3i8f51 LYS 37 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3i8f51 LYS 37 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3i8f51 LYS 37 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 3i8f51 ALA 38 H -0.00 -0.08 0.04 -0.55 8.40 7.81 3i8f51 ALA 38 HA -0.00 0.15 0.59 -0.75 4.34 4.33 3i8f51 ALA 38 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 3i8f51 MET 39 H 0.00 0.08 0.14 -0.55 8.47 8.14 3i8f51 MET 39 HA -0.00 0.21 0.76 -0.75 4.52 4.73 3i8f51 MET 39 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 3i8f51 MET 39 HB3 0.00 -0.02 0.03 -0.04 2.03 2.01 3i8f51 MET 39 HG2 0.00 -0.05 -0.02 -0.04 2.63 2.53 3i8f51 MET 39 HG3 0.00 0.01 -0.06 -0.04 2.56 2.47 3i8f51 MET 39 HE3 -0.00 -0.00 -0.16 -0.04 2.10 1.89 3i8f51 LYS 40 H 0.00 0.44 0.25 -0.55 8.42 8.56 3i8f51 LYS 40 HA 0.01 0.07 0.49 -0.75 4.32 4.13 3i8f51 LYS 40 HB2 0.01 0.07 -0.05 -0.04 1.87 1.86 3i8f51 LYS 40 HB3 0.00 -0.04 -0.37 -0.04 1.79 1.34 3i8f51 LYS 40 HG2 0.02 0.12 -0.50 -0.04 1.46 1.05 3i8f51 LYS 40 HG3 0.03 0.01 -0.18 -0.04 1.46 1.27 3i8f51 LYS 40 HD2 0.02 -0.11 -0.07 -0.04 1.69 1.49 3i8f51 LYS 40 HD3 0.01 0.00 -0.16 -0.04 1.68 1.48 3i8f51 LYS 40 HE2 0.08 0.22 -0.33 -0.04 2.99 2.92 3i8f51 LYS 40 HE3 0.07 -0.10 -0.68 -0.04 2.99 2.24 3i8f51 PRO 41 HA 0.02 0.18 0.60 -0.51 4.44 4.74 3i8f51 PRO 41 HB2 0.04 0.10 0.04 -0.04 2.28 2.42 3i8f51 PRO 41 HB3 0.03 0.03 0.15 -0.04 2.02 2.18 3i8f51 PRO 41 HG2 0.04 -0.00 0.06 -0.04 2.03 2.08 3i8f51 PRO 41 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 3i8f51 PRO 41 HD2 0.02 0.04 0.14 -0.04 3.68 3.84 3i8f51 PRO 41 HD3 0.02 0.11 0.14 -0.04 3.65 3.88 3i8f51 PRO 42 HA -0.07 0.02 0.33 -0.51 4.44 4.21 3i8f51 PRO 42 HB2 0.21 0.02 -0.05 -0.04 2.28 2.42 3i8f51 PRO 42 HB3 -0.12 -0.01 0.07 -0.04 2.02 1.92 3i8f51 PRO 42 HG2 0.05 0.03 -0.07 -0.04 2.03 2.00 3i8f51 PRO 42 HG3 -0.01 0.06 -0.10 -0.04 2.03 1.94 3i8f51 PRO 42 HD2 0.06 0.13 0.09 -0.04 3.68 3.91 3i8f51 PRO 42 HD3 0.02 0.08 0.12 -0.04 3.65 3.84 3i8f51 HIS 43 H -0.33 0.10 0.13 -0.55 8.41 7.77 3i8f51 HIS 43 HA 0.10 -0.00 0.34 -0.75 4.63 4.31 3i8f51 HIS 43 HB2 0.03 0.14 -0.16 -0.04 3.26 3.24 3i8f51 HIS 43 HB3 0.05 -0.02 0.17 -0.04 3.20 3.35 3i8f51 HIS 43 HD2 0.02 0.03 -0.24 -0.04 6.97 6.74 3i8f51 HIS 43 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 3i8f51 THR 44 H 0.09 0.14 -0.49 -0.55 8.28 7.46 3i8f51 THR 44 HA 0.07 0.20 0.97 -0.75 4.39 4.87 3i8f51 THR 44 HB 0.04 -0.22 0.12 -0.04 4.32 4.22 3i8f51 THR 44 HG23 0.06 0.11 -0.15 -0.04 1.22 1.20 3i8f51 VAL 45 H 0.03 0.22 0.05 -0.55 8.24 7.99 3i8f51 VAL 45 HA 0.14 0.15 0.76 -0.75 4.13 4.44 3i8f51 VAL 45 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 3i8f51 VAL 45 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.74 3i8f51 VAL 45 HG23 -0.22 0.01 -0.24 -0.04 0.95 0.45 3i8f51 CYS 46 H 0.05 0.14 0.04 -0.55 8.50 8.18 3i8f51 CYS 46 HA 0.02 0.24 0.70 -0.75 4.58 4.78 3i8f51 CYS 46 HB2 0.02 0.04 0.01 -0.04 2.97 3.00 3i8f51 CYS 46 HB3 0.01 -0.11 0.02 -0.04 2.97 2.85 3i8f51 PRO 47 HA 0.00 0.09 0.38 -0.51 4.44 4.40 3i8f51 PRO 47 HB2 0.00 0.02 0.23 -0.04 2.28 2.49 3i8f51 PRO 47 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 3i8f51 PRO 47 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 3i8f51 PRO 47 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 3i8f51 PRO 47 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 3i8f51 PRO 47 HD3 0.01 0.22 0.25 -0.04 3.65 4.08 3i8f51 GLU 48 H 0.01 0.10 0.31 -0.55 8.60 8.48 3i8f51 GLU 48 HA 0.00 0.06 0.43 -0.75 4.29 4.03 3i8f51 GLU 48 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 3i8f51 GLU 48 HB3 0.00 0.16 0.01 -0.04 1.99 2.12 3i8f51 GLU 48 HG2 0.01 -0.11 -0.63 -0.04 2.34 1.57 3i8f51 GLU 48 HG3 0.01 0.01 -0.30 -0.04 2.34 2.02 3i8f51 CYS 49 H 0.01 0.19 0.22 -0.55 8.50 8.37 3i8f51 CYS 49 HA 0.01 0.20 0.77 -0.75 4.58 4.80 3i8f51 CYS 49 HB2 0.00 -0.23 0.24 -0.04 2.97 2.94 3i8f51 CYS 49 HB3 0.00 0.03 -0.03 -0.04 2.97 2.93 3i8f51 GLY 50 H 0.01 0.25 0.14 -0.55 8.43 8.29 3i8f51 GLY 50 HA2 0.04 0.14 0.34 -0.51 4.01 4.01 3i8f51 GLY 50 HA3 0.02 -0.01 0.42 -0.51 4.01 3.93 3i8f51 TYR 51 H 0.01 0.17 0.07 -0.55 8.29 7.99 3i8f51 TYR 51 HA -0.55 0.18 0.73 -0.75 4.56 4.17 3i8f51 TYR 51 HB2 -0.25 0.07 0.04 -0.04 3.06 2.88 3i8f51 TYR 51 HB3 -0.60 -0.45 0.20 -0.04 2.98 2.09 3i8f51 TYR 51 HD2 -0.28 0.05 -0.12 -0.04 7.15 6.77 3i8f51 TYR 51 HE2 -0.03 0.19 0.04 -0.04 6.85 7.00 3i8f51 TYR 52 H -0.14 0.10 0.05 -0.55 8.29 7.75 3i8f51 TYR 52 HA 0.06 0.08 0.43 -0.75 4.56 4.37 3i8f51 TYR 52 HB2 0.04 0.01 0.21 -0.04 3.06 3.28 3i8f51 TYR 52 HB3 0.02 0.11 0.19 -0.04 2.98 3.27 3i8f51 TYR 52 HD2 0.04 0.08 -0.09 -0.04 7.15 7.14 3i8f51 TYR 52 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 3i8f51 ALA 53 H 0.06 -0.16 0.21 -0.55 8.40 7.96 3i8f51 ALA 53 HA 0.06 0.06 0.29 -0.75 4.34 4.00 3i8f51 ALA 53 HB3 0.10 0.09 0.21 -0.04 1.41 1.77 3i8f51 GLY 54 H 0.00 -0.19 0.19 -0.55 8.43 7.89 3i8f51 GLY 54 HA2 -0.03 0.15 0.83 -0.51 4.01 4.44 3i8f51 GLY 54 HA3 -0.10 0.10 0.30 -0.51 4.01 3.80 3i8f51 ARG 55 H -0.02 0.13 0.08 -0.55 8.46 8.10 3i8f51 ARG 55 HA -0.00 0.05 0.36 -0.75 4.34 4.00 3i8f51 ARG 55 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.99 3i8f51 ARG 55 HB3 -0.01 0.01 0.11 -0.04 1.80 1.87 3i8f51 ARG 55 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 3i8f51 ARG 55 HG3 -0.02 0.08 -0.34 -0.04 1.67 1.35 3i8f51 ARG 55 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.13 3i8f51 ARG 55 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 3i8f51 LYS 56 H -0.01 0.19 0.01 -0.55 8.42 8.05 3i8f51 LYS 56 HA -0.01 0.00 0.26 -0.75 4.32 3.82 3i8f51 LYS 56 HB2 -0.01 0.55 0.52 -0.04 1.87 2.88 3i8f51 LYS 56 HB3 -0.00 0.18 -0.02 -0.04 1.79 1.91 3i8f51 LYS 56 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.35 3i8f51 LYS 56 HG3 -0.01 -0.01 -0.15 -0.04 1.46 1.24 3i8f51 LYS 56 HD2 -0.00 -0.07 -0.18 -0.04 1.69 1.41 3i8f51 LYS 56 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 3i8f51 LYS 56 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3i8f51 LYS 56 HE3 -0.00 0.10 -0.22 -0.04 2.99 2.83 3i8f51 VAL 57 H 0.00 0.09 0.04 -0.55 8.24 7.82 3i8f51 VAL 57 HA 0.00 0.01 0.29 -0.75 4.13 3.68 3i8f51 VAL 57 HB 0.00 -0.09 0.14 -0.04 2.12 2.14 3i8f51 VAL 57 HG13 0.01 0.07 -0.13 -0.04 0.97 0.87 3i8f51 VAL 57 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.87 3i8f51 LEU 58 H 0.00 0.01 0.11 -0.55 8.37 7.94 3i8f51 LEU 58 HA -0.00 0.06 0.40 -0.75 4.35 4.06 3i8f51 LEU 58 HB2 0.00 0.05 0.12 -0.04 1.64 1.77 3i8f51 LEU 58 HB3 0.00 -0.22 0.27 -0.04 1.64 1.65 3i8f51 LEU 58 HG 0.00 0.01 0.05 -0.04 1.64 1.65 3i8f51 LEU 58 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 3i8f51 LEU 58 HD23 -0.00 0.00 0.06 -0.04 0.89 0.91 3i8f51 GLU 59 H 0.00 0.12 0.17 -0.55 8.60 8.35 3i8f51 GLU 59 HA 0.00 0.27 0.90 -0.75 4.29 4.71 3i8f51 GLU 59 HB2 0.00 -0.08 0.11 -0.04 2.09 2.09 3i8f51 GLU 59 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 3i8f51 GLU 59 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 3i8f51 GLU 59 HG3 0.00 -0.02 -0.21 -0.04 2.34 2.06 3i8f51 VAL 60 H 0.00 0.14 0.05 -0.55 8.24 7.87 3i8f51 VAL 60 HA 0.00 0.07 0.14 -0.75 4.13 3.59 3i8f51 VAL 60 HB 0.00 0.04 0.06 -0.04 2.12 2.18 3i8f51 VAL 60 HG13 0.00 0.01 0.06 -0.04 0.97 0.99 3i8f51 VAL 60 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83