============================================================================= 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 36.104 287.217 -1.092 -99.200 -91.000 HIS 21 0.900 43.520 314.295 8.939 -99.200 -91.000 HIS 22 0.900 47.379 312.018 3.212 -99.200 -91.000 HIS 42 0.900 67.050 318.352 23.089 -99.200 -91.000 TYR 50 0.840 77.344 318.391 23.142 -99.200 -91.000 TYR 51 0.840 78.763 323.145 25.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8i51 ALA 2 HA 0.00 -0.05 0.18 -0.75 4.34 3.72 3i8i51 ALA 2 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 3i8i51 LYS 3 H 0.01 0.32 0.09 -0.55 8.42 8.29 3i8i51 LYS 3 HA -0.02 -0.02 0.26 -0.75 4.32 3.78 3i8i51 LYS 3 HB2 -0.00 0.20 -0.38 -0.04 1.87 1.65 3i8i51 LYS 3 HB3 0.02 -0.03 -0.13 -0.04 1.79 1.61 3i8i51 LYS 3 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.41 3i8i51 LYS 3 HG3 -0.10 -0.21 0.17 -0.04 1.46 1.28 3i8i51 LYS 3 HD2 -0.02 0.37 0.25 -0.04 1.69 2.25 3i8i51 LYS 3 HD3 -0.04 -0.10 0.07 -0.04 1.68 1.57 3i8i51 LYS 3 HE2 -0.08 -0.09 0.03 -0.04 2.99 2.81 3i8i51 LYS 3 HE3 -0.04 -0.01 -0.11 -0.04 2.99 2.79 3i8i51 HIS 4 H -0.05 0.05 0.09 -0.55 8.41 7.95 3i8i51 HIS 4 HA 0.00 -0.03 0.29 -0.75 4.63 4.13 3i8i51 HIS 4 HB2 0.00 -0.04 0.09 -0.04 3.26 3.27 3i8i51 HIS 4 HB3 0.00 0.10 0.24 -0.04 3.20 3.50 3i8i51 HIS 4 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 3i8i51 HIS 4 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71 3i8i51 PRO 5 HA 0.03 -0.06 0.47 -0.51 4.44 4.37 3i8i51 PRO 5 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 3i8i51 PRO 5 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.05 3i8i51 PRO 5 HG2 0.03 0.08 0.10 -0.04 2.03 2.20 3i8i51 PRO 5 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 3i8i51 PRO 5 HD2 0.12 0.07 0.06 -0.04 3.68 3.89 3i8i51 PRO 5 HD3 -0.01 0.04 0.18 -0.04 3.65 3.82 3i8i51 VAL 6 H 0.02 0.11 0.26 -0.55 8.24 8.08 3i8i51 VAL 6 HA 0.02 0.18 0.83 -0.75 4.13 4.40 3i8i51 VAL 6 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 3i8i51 VAL 6 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.72 3i8i51 VAL 6 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 3i8i51 PRO 7 HA 0.01 0.03 0.61 -0.51 4.44 4.57 3i8i51 PRO 7 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 3i8i51 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 3i8i51 PRO 7 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 3i8i51 PRO 7 HG3 0.01 0.05 0.02 -0.04 2.03 2.06 3i8i51 PRO 7 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 3i8i51 PRO 7 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 3i8i51 LYS 8 H 0.01 0.10 0.20 -0.55 8.42 8.17 3i8i51 LYS 8 HA 0.01 0.14 0.52 -0.75 4.32 4.24 3i8i51 LYS 8 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 3i8i51 LYS 8 HB3 0.00 -0.04 0.09 -0.04 1.79 1.81 3i8i51 LYS 8 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 3i8i51 LYS 8 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 3i8i51 LYS 8 HD2 0.01 0.04 0.06 -0.04 1.69 1.76 3i8i51 LYS 8 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 3i8i51 LYS 8 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3i8i51 LYS 8 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 3i8i51 LYS 9 H 0.00 0.12 -0.02 -0.55 8.42 7.97 3i8i51 LYS 9 HA 0.00 0.17 0.75 -0.75 4.32 4.48 3i8i51 LYS 9 HB2 0.00 -0.08 -0.04 -0.04 1.87 1.71 3i8i51 LYS 9 HB3 0.00 0.11 -0.00 -0.04 1.79 1.86 3i8i51 LYS 9 HG2 0.00 0.01 -0.42 -0.04 1.46 1.01 3i8i51 LYS 9 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.33 3i8i51 LYS 9 HD2 0.00 -0.06 0.10 -0.04 1.69 1.69 3i8i51 LYS 9 HD3 0.00 0.19 0.23 -0.04 1.68 2.07 3i8i51 LYS 9 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 3i8i51 LYS 9 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 3i8i51 LYS 10 H 0.00 0.11 0.10 -0.55 8.42 8.07 3i8i51 LYS 10 HA 0.00 0.08 0.45 -0.75 4.32 4.10 3i8i51 LYS 10 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 3i8i51 LYS 10 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 3i8i51 LYS 10 HG2 0.00 0.15 -0.15 -0.04 1.46 1.42 3i8i51 LYS 10 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 3i8i51 LYS 10 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 3i8i51 LYS 10 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.51 3i8i51 LYS 10 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 3i8i51 LYS 10 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 3i8i51 THR 11 H 0.00 0.14 0.15 -0.55 8.28 8.02 3i8i51 THR 11 HA 0.00 0.14 0.78 -0.75 4.39 4.55 3i8i51 THR 11 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 3i8i51 THR 11 HG23 0.00 0.02 0.00 -0.04 1.22 1.21 3i8i51 SER 12 H 0.00 0.13 0.14 -0.55 8.46 8.18 3i8i51 SER 12 HA -0.00 0.14 0.41 -0.75 4.49 4.29 3i8i51 SER 12 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.97 3i8i51 SER 12 HB3 -0.00 0.16 0.14 -0.04 3.93 4.19 3i8i51 LYS 13 H -0.00 0.21 0.17 -0.55 8.42 8.24 3i8i51 LYS 13 HA -0.01 0.11 0.35 -0.75 4.32 4.02 3i8i51 LYS 13 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.90 3i8i51 LYS 13 HB3 -0.01 0.06 0.07 -0.04 1.79 1.86 3i8i51 LYS 13 HG2 -0.01 0.05 0.07 -0.04 1.46 1.53 3i8i51 LYS 13 HG3 -0.01 -0.01 0.11 -0.04 1.46 1.51 3i8i51 LYS 13 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 3i8i51 LYS 13 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 3i8i51 LYS 13 HE2 -0.00 -0.05 0.06 -0.04 2.99 2.96 3i8i51 LYS 13 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 3i8i51 ALA 14 H -0.01 -0.05 -0.53 -0.55 8.40 7.27 3i8i51 ALA 14 HA -0.01 0.13 0.35 -0.75 4.34 4.06 3i8i51 ALA 14 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 3i8i51 ARG 15 H -0.00 0.01 -0.03 -0.55 8.46 7.89 3i8i51 ARG 15 HA 0.00 0.06 0.23 -0.75 4.34 3.88 3i8i51 ARG 15 HB2 0.00 -0.06 0.13 -0.04 1.90 1.93 3i8i51 ARG 15 HB3 0.00 0.02 0.00 -0.04 1.80 1.78 3i8i51 ARG 15 HG2 0.01 0.04 -0.06 -0.04 1.67 1.62 3i8i51 ARG 15 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 3i8i51 ARG 15 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3i8i51 ARG 15 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 3i8i51 ARG 16 H -0.01 0.61 -0.48 -0.55 8.46 8.02 3i8i51 ARG 16 HA -0.01 0.04 0.38 -0.75 4.34 3.99 3i8i51 ARG 16 HB2 -0.01 -0.00 -0.02 -0.04 1.90 1.82 3i8i51 ARG 16 HB3 -0.02 0.03 0.06 -0.04 1.80 1.84 3i8i51 ARG 16 HG2 -0.04 0.03 -0.26 -0.04 1.67 1.36 3i8i51 ARG 16 HG3 -0.04 -0.03 -0.08 -0.04 1.67 1.48 3i8i51 ARG 16 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.12 3i8i51 ARG 16 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 3i8i51 ASP 17 H -0.02 0.55 0.01 -0.55 8.40 8.39 3i8i51 ASP 17 HA -0.07 0.00 0.44 -0.75 4.63 4.25 3i8i51 ASP 17 HB2 -0.02 0.15 0.20 -0.04 2.71 2.99 3i8i51 ASP 17 HB3 -0.03 -0.05 0.16 -0.04 2.70 2.73 3i8i51 ALA 18 H -0.02 0.29 -0.91 -0.55 8.40 7.21 3i8i51 ALA 18 HA -0.02 0.13 0.73 -0.75 4.34 4.42 3i8i51 ALA 18 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 3i8i51 ARG 19 H -0.01 0.60 -0.03 -0.55 8.46 8.46 3i8i51 ARG 19 HA 0.12 0.16 0.85 -0.75 4.34 4.72 3i8i51 ARG 19 HB2 0.09 -0.04 0.15 -0.04 1.90 2.05 3i8i51 ARG 19 HB3 0.04 0.07 0.12 -0.04 1.80 1.99 3i8i51 ARG 19 HG2 -0.01 0.22 0.15 -0.04 1.67 1.99 3i8i51 ARG 19 HG3 0.01 -0.03 -0.56 -0.04 1.67 1.05 3i8i51 ARG 19 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.19 3i8i51 ARG 19 HD3 0.12 -0.03 -0.01 -0.04 3.22 3.26 3i8i51 ARG 20 H -0.06 0.15 -0.22 -0.55 8.46 7.78 3i8i51 ARG 20 HA -0.43 0.15 0.75 -0.75 4.34 4.05 3i8i51 ARG 20 HB2 -0.18 0.11 0.07 -0.04 1.90 1.86 3i8i51 ARG 20 HB3 -0.44 -0.03 0.14 -0.04 1.80 1.43 3i8i51 ARG 20 HG2 -0.82 0.01 -0.05 -0.04 1.67 0.77 3i8i51 ARG 20 HG3 -0.23 0.16 0.01 -0.04 1.67 1.58 3i8i51 ARG 20 HD2 -0.13 -0.03 -0.14 -0.04 3.22 2.88 3i8i51 ARG 20 HD3 -0.22 -0.01 -0.02 -0.04 3.22 2.93 3i8i51 SER 21 H 0.01 0.15 -0.58 -0.55 8.46 7.49 3i8i51 SER 21 HA -0.06 0.07 0.29 -0.75 4.49 4.04 3i8i51 SER 21 HB2 -0.17 -0.01 0.11 -0.04 3.95 3.84 3i8i51 SER 21 HB3 -0.09 0.03 0.08 -0.04 3.93 3.91 3i8i51 HIS 22 H 0.28 -0.02 -1.12 -0.55 8.41 7.00 3i8i51 HIS 22 HA 0.05 0.23 0.88 -0.75 4.63 5.04 3i8i51 HIS 22 HB2 0.06 0.06 -0.06 -0.04 3.26 3.28 3i8i51 HIS 22 HB3 0.01 0.01 0.04 -0.04 3.20 3.21 3i8i51 HIS 22 HD2 0.07 0.09 -0.12 -0.04 6.97 6.97 3i8i51 HIS 22 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 3i8i51 HIS 23 H 0.46 0.41 0.01 -0.55 8.41 8.75 3i8i51 HIS 23 HA 0.04 0.08 0.35 -0.75 4.63 4.35 3i8i51 HIS 23 HB2 0.02 0.07 0.11 -0.04 3.26 3.43 3i8i51 HIS 23 HB3 0.02 -0.03 0.12 -0.04 3.20 3.26 3i8i51 HIS 23 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 3i8i51 HIS 23 HE1 0.06 0.28 0.04 -0.04 7.75 8.08 3i8i51 ALA 24 H 0.10 0.06 -0.68 -0.55 8.40 7.33 3i8i51 ALA 24 HA 0.05 -0.08 0.32 -0.75 4.34 3.87 3i8i51 ALA 24 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 3i8i51 LEU 25 H 0.03 -0.00 0.22 -0.55 8.37 8.08 3i8i51 LEU 25 HA 0.02 0.06 0.49 -0.75 4.35 4.16 3i8i51 LEU 25 HB2 0.02 -0.05 0.18 -0.04 1.64 1.76 3i8i51 LEU 25 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 3i8i51 LEU 25 HG 0.02 0.03 0.07 -0.04 1.64 1.71 3i8i51 LEU 25 HD13 0.01 -0.02 0.00 -0.04 0.93 0.89 3i8i51 LEU 25 HD23 0.01 -0.02 0.04 -0.04 0.89 0.89 3i8i51 THR 26 H 0.01 0.10 0.17 -0.55 8.28 8.01 3i8i51 THR 26 HA 0.01 0.22 0.92 -0.75 4.39 4.79 3i8i51 THR 26 HB 0.01 -0.01 0.06 -0.04 4.32 4.35 3i8i51 THR 26 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 3i8i51 PRO 27 HA 0.01 0.07 0.43 -0.51 4.44 4.44 3i8i51 PRO 27 HB2 0.01 0.11 -0.02 -0.04 2.28 2.33 3i8i51 PRO 27 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 3i8i51 PRO 27 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 3i8i51 PRO 27 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 3i8i51 PRO 27 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 3i8i51 PRO 27 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 3i8i51 PRO 28 HA 0.01 0.04 0.47 -0.51 4.44 4.46 3i8i51 PRO 28 HB2 0.01 0.06 -0.09 -0.04 2.28 2.22 3i8i51 PRO 28 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 3i8i51 PRO 28 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 3i8i51 PRO 28 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 3i8i51 PRO 28 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 3i8i51 PRO 28 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 3i8i51 THR 29 H 0.01 0.12 0.15 -0.55 8.28 8.01 3i8i51 THR 29 HA 0.02 0.11 0.66 -0.75 4.39 4.42 3i8i51 THR 29 HB 0.02 0.01 0.07 -0.04 4.32 4.38 3i8i51 THR 29 HG23 0.02 0.01 0.08 -0.04 1.22 1.29 3i8i51 LEU 30 H 0.02 0.22 0.19 -0.55 8.37 8.25 3i8i51 LEU 30 HA 0.02 0.16 0.86 -0.75 4.35 4.63 3i8i51 LEU 30 HB2 0.01 -0.03 -0.16 -0.04 1.64 1.42 3i8i51 LEU 30 HB3 0.01 -0.01 -0.23 -0.04 1.64 1.37 3i8i51 LEU 30 HG 0.01 0.05 -0.56 -0.04 1.64 1.09 3i8i51 LEU 30 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 3i8i51 LEU 30 HD23 0.01 0.01 -0.28 -0.04 0.89 0.59 3i8i51 VAL 31 H 0.01 1.09 0.41 -0.55 8.24 9.20 3i8i51 VAL 31 HA 0.01 0.15 0.86 -0.75 4.13 4.39 3i8i51 VAL 31 HB 0.00 0.07 0.09 -0.04 2.12 2.24 3i8i51 VAL 31 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 3i8i51 VAL 31 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 3i8i51 PRO 32 HA 0.00 0.09 0.60 -0.51 4.44 4.63 3i8i51 PRO 32 HB2 0.00 0.03 -0.03 -0.04 2.28 2.25 3i8i51 PRO 32 HB3 0.00 0.06 0.01 -0.04 2.02 2.05 3i8i51 PRO 32 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 3i8i51 PRO 32 HG3 0.00 0.02 -0.01 -0.04 2.03 2.01 3i8i51 PRO 32 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 3i8i51 PRO 32 HD3 0.01 0.11 0.23 -0.04 3.65 3.95 3i8i51 CYS 33 H 0.00 0.57 0.23 -0.55 8.50 8.75 3i8i51 CYS 33 HA -0.00 0.01 0.41 -0.75 4.58 4.25 3i8i51 CYS 33 HB2 0.00 -0.07 -0.06 -0.04 2.97 2.80 3i8i51 CYS 33 HB3 0.00 0.16 0.01 -0.04 2.97 3.10 3i8i51 PRO 34 HA 0.02 0.05 0.36 -0.51 4.44 4.35 3i8i51 PRO 34 HB2 0.07 -0.02 0.05 -0.04 2.28 2.33 3i8i51 PRO 34 HB3 0.05 0.01 0.11 -0.04 2.02 2.14 3i8i51 PRO 34 HG2 -0.01 -0.13 0.09 -0.04 2.03 1.94 3i8i51 PRO 34 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.02 3i8i51 PRO 34 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 3i8i51 PRO 34 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 3i8i51 GLU 35 H 0.01 -0.02 -0.06 -0.55 8.60 7.99 3i8i51 GLU 35 HA 0.02 0.01 0.42 -0.75 4.29 3.98 3i8i51 GLU 35 HB2 0.00 0.15 0.28 -0.04 2.09 2.49 3i8i51 GLU 35 HB3 0.01 -0.04 0.21 -0.04 1.99 2.13 3i8i51 GLU 35 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 3i8i51 GLU 35 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 3i8i51 CYS 36 H 0.00 0.12 0.14 -0.55 8.50 8.21 3i8i51 CYS 36 HA 0.00 -0.05 0.37 -0.75 4.58 4.16 3i8i51 CYS 36 HB2 0.00 -0.15 0.01 -0.04 2.97 2.79 3i8i51 CYS 36 HB3 0.00 -0.02 0.17 -0.04 2.97 3.08 3i8i51 LYS 37 H 0.00 0.03 0.14 -0.55 8.42 8.04 3i8i51 LYS 37 HA 0.00 0.36 0.71 -0.75 4.32 4.64 3i8i51 LYS 37 HB2 0.00 0.00 0.19 -0.04 1.87 2.03 3i8i51 LYS 37 HB3 0.00 0.00 0.12 -0.04 1.79 1.88 3i8i51 LYS 37 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 3i8i51 LYS 37 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.30 3i8i51 LYS 37 HD2 0.00 0.02 0.11 -0.04 1.69 1.78 3i8i51 LYS 37 HD3 0.00 -0.00 0.06 -0.04 1.68 1.69 3i8i51 LYS 37 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3i8i51 LYS 37 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3i8i51 ALA 38 H 0.00 0.08 -0.56 -0.55 8.40 7.38 3i8i51 ALA 38 HA 0.00 0.13 0.76 -0.75 4.34 4.48 3i8i51 ALA 38 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 3i8i51 MET 39 H 0.00 0.09 0.15 -0.55 8.47 8.17 3i8i51 MET 39 HA 0.00 0.19 0.85 -0.75 4.52 4.80 3i8i51 MET 39 HB2 0.01 -0.05 0.06 -0.04 2.15 2.12 3i8i51 MET 39 HB3 0.01 0.04 -0.07 -0.04 2.03 1.97 3i8i51 MET 39 HG2 0.00 -0.03 -0.07 -0.04 2.63 2.49 3i8i51 MET 39 HG3 0.01 -0.01 -0.07 -0.04 2.56 2.44 3i8i51 MET 39 HE3 0.01 -0.01 -0.18 -0.04 2.10 1.87 3i8i51 LYS 40 H 0.01 0.88 0.37 -0.55 8.42 9.12 3i8i51 LYS 40 HA 0.01 0.11 0.63 -0.75 4.32 4.31 3i8i51 LYS 40 HB2 0.01 -0.03 -0.10 -0.04 1.87 1.71 3i8i51 LYS 40 HB3 0.01 0.15 0.07 -0.04 1.79 1.97 3i8i51 LYS 40 HG2 0.00 -0.17 -0.07 -0.04 1.46 1.18 3i8i51 LYS 40 HG3 0.00 0.20 -0.02 -0.04 1.46 1.60 3i8i51 LYS 40 HD2 0.00 -0.06 -1.05 -0.04 1.69 0.54 3i8i51 LYS 40 HD3 0.00 -0.00 -0.25 -0.04 1.68 1.39 3i8i51 LYS 40 HE2 0.00 -0.00 -0.22 -0.04 2.99 2.72 3i8i51 LYS 40 HE3 0.00 -0.03 -0.21 -0.04 2.99 2.71 3i8i51 PRO 41 HA 0.03 0.14 0.77 -0.51 4.44 4.87 3i8i51 PRO 41 HB2 0.04 0.06 0.06 -0.04 2.28 2.39 3i8i51 PRO 41 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 3i8i51 PRO 41 HG2 0.02 0.08 0.07 -0.04 2.03 2.17 3i8i51 PRO 41 HG3 0.01 -0.01 0.06 -0.04 2.03 2.06 3i8i51 PRO 41 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 3i8i51 PRO 41 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 3i8i51 PRO 42 HA -0.02 0.05 0.31 -0.51 4.44 4.27 3i8i51 PRO 42 HB2 0.36 0.03 -0.02 -0.04 2.28 2.61 3i8i51 PRO 42 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.04 3i8i51 PRO 42 HG2 0.09 0.03 -0.03 -0.04 2.03 2.08 3i8i51 PRO 42 HG3 0.03 0.04 -0.02 -0.04 2.03 2.05 3i8i51 PRO 42 HD2 0.07 0.15 0.13 -0.04 3.68 4.00 3i8i51 PRO 42 HD3 0.04 0.10 0.18 -0.04 3.65 3.93 3i8i51 HIS 43 H -0.43 0.08 0.11 -0.55 8.41 7.62 3i8i51 HIS 43 HA 0.07 -0.03 0.30 -0.75 4.63 4.21 3i8i51 HIS 43 HB2 0.02 0.09 -0.10 -0.04 3.26 3.24 3i8i51 HIS 43 HB3 0.03 -0.02 0.15 -0.04 3.20 3.32 3i8i51 HIS 43 HD2 0.04 -0.01 0.03 -0.04 6.97 6.99 3i8i51 HIS 43 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 3i8i51 THR 44 H 0.05 0.15 -0.41 -0.55 8.28 7.52 3i8i51 THR 44 HA 0.01 0.04 0.80 -0.75 4.39 4.49 3i8i51 THR 44 HB 0.01 -0.06 -0.09 -0.04 4.32 4.13 3i8i51 THR 44 HG23 0.05 0.05 -0.22 -0.04 1.22 1.06 3i8i51 VAL 45 H -0.08 0.11 0.06 -0.55 8.24 7.78 3i8i51 VAL 45 HA -0.05 0.11 0.42 -0.75 4.13 3.86 3i8i51 VAL 45 HB -0.09 -0.02 0.13 -0.04 2.12 2.09 3i8i51 VAL 45 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.64 3i8i51 VAL 45 HG23 -0.34 -0.01 0.03 -0.04 0.95 0.59 3i8i51 CYS 46 H 0.02 0.11 0.35 -0.55 8.50 8.44 3i8i51 CYS 46 HA 0.00 0.13 0.40 -0.75 4.58 4.36 3i8i51 CYS 46 HB2 0.00 -0.12 0.11 -0.04 2.97 2.92 3i8i51 CYS 46 HB3 0.00 -0.02 -0.07 -0.04 2.97 2.84 3i8i51 PRO 47 HA -0.01 0.06 0.31 -0.51 4.44 4.29 3i8i51 PRO 47 HB2 -0.00 -0.00 -0.05 -0.04 2.28 2.18 3i8i51 PRO 47 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 3i8i51 PRO 47 HG2 -0.00 0.02 -0.06 -0.04 2.03 1.95 3i8i51 PRO 47 HG3 -0.00 0.06 0.07 -0.04 2.03 2.13 3i8i51 PRO 47 HD2 0.00 0.09 0.21 -0.04 3.68 3.93 3i8i51 PRO 47 HD3 -0.00 0.17 0.20 -0.04 3.65 3.97 3i8i51 GLU 48 H -0.00 0.25 -0.35 -0.55 8.60 7.95 3i8i51 GLU 48 HA -0.00 0.04 0.91 -0.75 4.29 4.47 3i8i51 GLU 48 HB2 -0.00 0.05 -0.16 -0.04 2.09 1.94 3i8i51 GLU 48 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 3i8i51 GLU 48 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 3i8i51 GLU 48 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.27 3i8i51 CYS 49 H -0.01 -0.02 0.10 -0.55 8.50 8.03 3i8i51 CYS 49 HA -0.00 -0.12 0.38 -0.75 4.58 4.08 3i8i51 CYS 49 HB2 0.00 0.22 -0.03 -0.04 2.97 3.12 3i8i51 CYS 49 HB3 0.00 -0.00 0.21 -0.04 2.97 3.14 3i8i51 GLY 50 H -0.01 0.12 -0.03 -0.55 8.43 7.97 3i8i51 GLY 50 HA2 -0.03 0.18 0.94 -0.51 4.01 4.59 3i8i51 GLY 50 HA3 0.00 0.11 0.33 -0.51 4.01 3.94 3i8i51 TYR 51 H -0.11 0.29 0.08 -0.55 8.29 8.01 3i8i51 TYR 51 HA -0.84 0.10 0.24 -0.75 4.56 3.30 3i8i51 TYR 51 HB2 -0.17 0.14 -0.28 -0.04 3.06 2.71 3i8i51 TYR 51 HB3 -0.17 -0.09 -0.11 -0.04 2.98 2.56 3i8i51 TYR 51 HD2 -0.13 0.08 0.03 -0.04 7.15 7.08 3i8i51 TYR 51 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.70 3i8i51 TYR 52 H -0.42 0.18 -0.06 -0.55 8.29 7.44 3i8i51 TYR 52 HA 0.04 0.09 0.56 -0.75 4.56 4.49 3i8i51 TYR 52 HB2 -0.04 0.03 0.16 -0.04 3.06 3.17 3i8i51 TYR 52 HB3 -0.03 0.09 0.03 -0.04 2.98 3.03 3i8i51 TYR 52 HD2 -0.16 0.04 -0.07 -0.04 7.15 6.92 3i8i51 TYR 52 HE2 -0.29 0.03 -0.04 -0.04 6.85 6.51 3i8i51 ALA 53 H 0.17 0.16 -0.24 -0.55 8.40 7.94 3i8i51 ALA 53 HA 0.12 0.08 0.31 -0.75 4.34 4.10 3i8i51 ALA 53 HB3 0.22 0.08 0.15 -0.04 1.41 1.83 3i8i51 GLY 54 H 0.18 0.17 0.04 -0.55 8.43 8.27 3i8i51 GLY 54 HA2 0.03 0.06 0.49 -0.51 4.01 4.08 3i8i51 GLY 54 HA3 -0.01 0.09 0.31 -0.51 4.01 3.88 3i8i51 ARG 55 H 0.01 0.16 0.21 -0.55 8.46 8.29 3i8i51 ARG 55 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 3i8i51 ARG 55 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 3i8i51 ARG 55 HB3 -0.02 0.05 0.14 -0.04 1.80 1.93 3i8i51 ARG 55 HG2 -0.02 0.13 0.02 -0.04 1.67 1.76 3i8i51 ARG 55 HG3 -0.02 -0.84 -0.27 -0.04 1.67 0.50 3i8i51 ARG 55 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.16 3i8i51 ARG 55 HD3 0.00 -0.01 0.02 -0.04 3.22 3.18 3i8i51 LYS 56 H 0.01 0.08 -0.01 -0.55 8.42 7.95 3i8i51 LYS 56 HA -0.11 0.24 0.33 -0.75 4.32 4.04 3i8i51 LYS 56 HB2 0.00 -0.14 -0.10 -0.04 1.87 1.59 3i8i51 LYS 56 HB3 0.07 0.02 -0.25 -0.04 1.79 1.59 3i8i51 LYS 56 HG2 0.00 -0.23 -0.11 -0.04 1.46 1.08 3i8i51 LYS 56 HG3 0.01 0.04 -0.05 -0.04 1.46 1.42 3i8i51 LYS 56 HD2 0.02 -0.16 0.06 -0.04 1.69 1.56 3i8i51 LYS 56 HD3 0.02 0.08 -0.05 -0.04 1.68 1.69 3i8i51 LYS 56 HE2 0.04 0.47 -0.28 -0.04 2.99 3.17 3i8i51 LYS 56 HE3 0.08 -0.06 -0.40 -0.04 2.99 2.58 3i8i51 VAL 57 H -0.03 -0.06 -1.20 -0.55 8.24 6.39 3i8i51 VAL 57 HA -0.02 -0.02 0.19 -0.75 4.13 3.53 3i8i51 VAL 57 HB -0.05 0.07 -0.16 -0.04 2.12 1.94 3i8i51 VAL 57 HG13 -0.04 0.07 -0.14 -0.04 0.97 0.83 3i8i51 VAL 57 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.93 3i8i51 LEU 58 H -0.01 -0.19 -0.86 -0.55 8.37 6.76 3i8i51 LEU 58 HA -0.01 -0.00 0.24 -0.75 4.35 3.83 3i8i51 LEU 58 HB2 0.00 0.09 -0.07 -0.04 1.64 1.62 3i8i51 LEU 58 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 3i8i51 LEU 58 HG 0.00 -0.09 -0.06 -0.04 1.64 1.45 3i8i51 LEU 58 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 3i8i51 LEU 58 HD23 0.01 0.04 -0.07 -0.04 0.89 0.83 3i8i51 GLU 59 H -0.00 -0.07 0.14 -0.55 8.60 8.12 3i8i51 GLU 59 HA -0.00 0.18 0.47 -0.75 4.29 4.18 3i8i51 GLU 59 HB2 -0.00 -0.10 0.17 -0.04 2.09 2.12 3i8i51 GLU 59 HB3 -0.00 0.04 0.26 -0.04 1.99 2.24 3i8i51 GLU 59 HG2 -0.00 0.16 0.20 -0.04 2.34 2.66 3i8i51 GLU 59 HG3 -0.00 -0.02 0.17 -0.04 2.34 2.44 3i8i51 VAL 60 H -0.00 0.96 -0.54 -0.55 8.24 8.11 3i8i51 VAL 60 HA 0.00 0.16 0.47 -0.75 4.13 4.01 3i8i51 VAL 60 HB 0.00 -0.10 -0.14 -0.04 2.12 1.84 3i8i51 VAL 60 HG13 -0.00 0.05 -0.02 -0.04 0.97 0.95 3i8i51 VAL 60 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90