============================================================================= 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 -70.882 -64.603 -0.157 -99.200 -91.000 HIS 21 0.900 -63.956 -92.548 -10.565 -99.200 -91.000 HIS 22 0.900 -59.453 -89.993 -4.675 -99.200 -91.000 HIS 42 0.900 -40.522 -96.168 -25.197 -99.200 -91.000 TYR 50 0.840 -30.732 -96.804 -24.634 -99.200 -91.000 TYR 51 0.840 -28.945-100.428 -27.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f1h51 ALA 2 HA -0.00 -0.05 0.21 -0.75 4.34 3.75 3f1h51 ALA 2 HB3 -0.01 -0.05 0.02 -0.04 1.41 1.33 3f1h51 LYS 3 H -0.02 0.03 0.01 -0.55 8.42 7.89 3f1h51 LYS 3 HA -0.07 0.08 0.41 -0.75 4.32 3.99 3f1h51 LYS 3 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 3f1h51 LYS 3 HB3 -0.16 -0.31 0.21 -0.04 1.79 1.48 3f1h51 LYS 3 HG2 -0.08 -0.02 0.03 -0.04 1.46 1.35 3f1h51 LYS 3 HG3 -0.16 -0.02 0.05 -0.04 1.46 1.29 3f1h51 LYS 3 HD2 -0.05 0.06 -0.41 -0.04 1.69 1.24 3f1h51 LYS 3 HD3 -0.04 -0.01 -0.08 -0.04 1.68 1.51 3f1h51 LYS 3 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.83 3f1h51 LYS 3 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 3f1h51 HIS 4 H -0.20 -0.01 0.08 -0.55 8.41 7.74 3f1h51 HIS 4 HA 0.00 -0.02 0.19 -0.75 4.63 4.05 3f1h51 HIS 4 HB2 0.00 -0.02 0.18 -0.04 3.26 3.38 3f1h51 HIS 4 HB3 0.00 0.00 0.14 -0.04 3.20 3.30 3f1h51 HIS 4 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 3f1h51 HIS 4 HE1 0.00 -0.01 0.03 -0.04 7.75 7.72 3f1h51 PRO 5 HA 0.05 -0.02 0.10 -0.51 4.44 4.06 3f1h51 PRO 5 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 3f1h51 PRO 5 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 3f1h51 PRO 5 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 3f1h51 PRO 5 HG3 0.03 -0.01 0.07 -0.04 2.03 2.09 3f1h51 PRO 5 HD2 0.07 0.11 -0.02 -0.04 3.68 3.81 3f1h51 PRO 5 HD3 0.17 -0.01 0.16 -0.04 3.65 3.93 3f1h51 VAL 6 H 0.02 0.13 0.14 -0.55 8.24 7.99 3f1h51 VAL 6 HA 0.02 0.15 0.77 -0.75 4.13 4.31 3f1h51 VAL 6 HB 0.02 -0.11 0.00 -0.04 2.12 1.99 3f1h51 VAL 6 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 3f1h51 VAL 6 HG23 0.02 0.11 -0.20 -0.04 0.95 0.83 3f1h51 PRO 7 HA 0.01 -0.02 0.36 -0.51 4.44 4.28 3f1h51 PRO 7 HB2 0.01 0.00 -0.10 -0.04 2.28 2.15 3f1h51 PRO 7 HB3 0.01 0.00 0.06 -0.04 2.02 2.04 3f1h51 PRO 7 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 3f1h51 PRO 7 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3f1h51 PRO 7 HD2 0.01 0.13 0.14 -0.04 3.68 3.92 3f1h51 PRO 7 HD3 0.01 0.22 0.21 -0.04 3.65 4.04 3f1h51 LYS 8 H 0.01 0.06 0.20 -0.55 8.42 8.13 3f1h51 LYS 8 HA 0.01 0.19 0.48 -0.75 4.32 4.25 3f1h51 LYS 8 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 3f1h51 LYS 8 HB3 0.01 -0.04 0.10 -0.04 1.79 1.81 3f1h51 LYS 8 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 3f1h51 LYS 8 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 3f1h51 LYS 8 HD2 0.01 0.07 0.07 -0.04 1.69 1.79 3f1h51 LYS 8 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 3f1h51 LYS 8 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 3f1h51 LYS 8 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3f1h51 LYS 9 H 0.00 0.12 -0.01 -0.55 8.42 7.99 3f1h51 LYS 9 HA 0.00 0.15 0.77 -0.75 4.32 4.49 3f1h51 LYS 9 HB2 0.00 -0.07 -0.05 -0.04 1.87 1.71 3f1h51 LYS 9 HB3 0.00 0.07 -0.10 -0.04 1.79 1.72 3f1h51 LYS 9 HG2 0.00 -0.01 -0.35 -0.04 1.46 1.06 3f1h51 LYS 9 HG3 0.00 -0.03 -0.06 -0.04 1.46 1.33 3f1h51 LYS 9 HD2 0.00 -0.07 0.08 -0.04 1.69 1.66 3f1h51 LYS 9 HD3 0.00 0.28 0.26 -0.04 1.68 2.19 3f1h51 LYS 9 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 3f1h51 LYS 9 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3f1h51 LYS 10 H 0.00 0.14 0.07 -0.55 8.42 8.08 3f1h51 LYS 10 HA 0.00 0.01 0.40 -0.75 4.32 3.98 3f1h51 LYS 10 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 3f1h51 LYS 10 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.79 3f1h51 LYS 10 HG2 -0.00 0.17 -0.33 -0.04 1.46 1.25 3f1h51 LYS 10 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 3f1h51 LYS 10 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 3f1h51 LYS 10 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 3f1h51 LYS 10 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3f1h51 LYS 10 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 3f1h51 THR 11 H 0.00 0.09 0.17 -0.55 8.28 7.99 3f1h51 THR 11 HA 0.00 0.02 0.37 -0.75 4.39 4.03 3f1h51 THR 11 HB -0.00 -0.01 0.02 -0.04 4.32 4.28 3f1h51 THR 11 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 3f1h51 SER 12 H -0.00 0.09 0.20 -0.55 8.46 8.20 3f1h51 SER 12 HA -0.00 0.15 0.51 -0.75 4.49 4.39 3f1h51 SER 12 HB2 -0.00 0.17 0.18 -0.04 3.95 4.25 3f1h51 SER 12 HB3 -0.00 -0.03 0.23 -0.04 3.93 4.08 3f1h51 LYS 13 H -0.01 0.21 0.20 -0.55 8.42 8.27 3f1h51 LYS 13 HA -0.01 0.14 0.44 -0.75 4.32 4.13 3f1h51 LYS 13 HB2 -0.01 0.05 0.11 -0.04 1.87 1.97 3f1h51 LYS 13 HB3 -0.01 0.07 0.14 -0.04 1.79 1.95 3f1h51 LYS 13 HG2 -0.01 -0.06 0.11 -0.04 1.46 1.47 3f1h51 LYS 13 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.28 3f1h51 LYS 13 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 3f1h51 LYS 13 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 3f1h51 LYS 13 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 3f1h51 LYS 13 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 3f1h51 ALA 14 H -0.01 0.02 -0.28 -0.55 8.40 7.59 3f1h51 ALA 14 HA -0.01 0.19 0.68 -0.75 4.34 4.44 3f1h51 ALA 14 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3f1h51 ARG 15 H -0.00 0.00 -0.08 -0.55 8.46 7.82 3f1h51 ARG 15 HA -0.00 0.08 0.35 -0.75 4.34 4.01 3f1h51 ARG 15 HB2 0.00 -0.00 0.13 -0.04 1.90 1.99 3f1h51 ARG 15 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.86 3f1h51 ARG 15 HG2 0.00 0.04 -0.13 -0.04 1.67 1.55 3f1h51 ARG 15 HG3 0.01 0.02 0.09 -0.04 1.67 1.74 3f1h51 ARG 15 HD2 0.00 -0.06 0.05 -0.04 3.22 3.18 3f1h51 ARG 15 HD3 0.01 0.04 0.02 -0.04 3.22 3.24 3f1h51 ARG 16 H -0.01 0.52 -0.44 -0.55 8.46 7.98 3f1h51 ARG 16 HA -0.01 0.06 0.51 -0.75 4.34 4.16 3f1h51 ARG 16 HB2 -0.01 -0.01 -0.00 -0.04 1.90 1.83 3f1h51 ARG 16 HB3 -0.01 0.04 0.06 -0.04 1.80 1.85 3f1h51 ARG 16 HG2 -0.03 0.03 -0.16 -0.04 1.67 1.47 3f1h51 ARG 16 HG3 -0.04 -0.03 -0.30 -0.04 1.67 1.26 3f1h51 ARG 16 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 3f1h51 ARG 16 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 3f1h51 ASP 17 H -0.02 0.38 -0.09 -0.55 8.40 8.12 3f1h51 ASP 17 HA -0.04 0.03 0.25 -0.75 4.63 4.11 3f1h51 ASP 17 HB2 -0.02 0.05 0.14 -0.04 2.71 2.83 3f1h51 ASP 17 HB3 -0.03 -0.01 0.06 -0.04 2.70 2.69 3f1h51 ALA 18 H -0.01 0.44 -0.52 -0.55 8.40 7.75 3f1h51 ALA 18 HA -0.03 0.04 0.41 -0.75 4.34 4.01 3f1h51 ALA 18 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 3f1h51 ARG 19 H 0.00 0.45 -0.16 -0.55 8.46 8.21 3f1h51 ARG 19 HA 0.04 -0.00 0.45 -0.75 4.34 4.07 3f1h51 ARG 19 HB2 0.03 -0.00 0.20 -0.04 1.90 2.08 3f1h51 ARG 19 HB3 0.02 0.19 0.17 -0.04 1.80 2.15 3f1h51 ARG 19 HG2 0.13 -0.01 -0.09 -0.04 1.67 1.66 3f1h51 ARG 19 HG3 0.07 -0.04 0.09 -0.04 1.67 1.75 3f1h51 ARG 19 HD2 0.06 -0.00 -0.04 -0.04 3.22 3.20 3f1h51 ARG 19 HD3 0.07 -0.03 0.00 -0.04 3.22 3.22 3f1h51 ARG 20 H -0.00 0.29 -0.60 -0.55 8.46 7.59 3f1h51 ARG 20 HA 0.44 0.07 0.53 -0.75 4.34 4.63 3f1h51 ARG 20 HB2 -0.06 0.14 0.09 -0.04 1.90 2.03 3f1h51 ARG 20 HB3 -0.12 -0.07 0.14 -0.04 1.80 1.71 3f1h51 ARG 20 HG2 -0.56 -0.01 -0.04 -0.04 1.67 1.02 3f1h51 ARG 20 HG3 -0.12 0.04 -0.12 -0.04 1.67 1.42 3f1h51 ARG 20 HD2 -0.09 -0.04 -0.09 -0.04 3.22 2.97 3f1h51 ARG 20 HD3 -0.16 -0.01 -0.03 -0.04 3.22 2.97 3f1h51 SER 21 H -0.05 0.45 -0.79 -0.55 8.46 7.52 3f1h51 SER 21 HA -0.12 -0.00 0.42 -0.75 4.49 4.03 3f1h51 SER 21 HB2 -0.22 0.21 0.22 -0.04 3.95 4.11 3f1h51 SER 21 HB3 -0.70 -0.07 0.12 -0.04 3.93 3.25 3f1h51 HIS 22 H -0.13 0.19 -0.22 -0.55 8.41 7.70 3f1h51 HIS 22 HA 0.01 0.17 0.55 -0.75 4.63 4.60 3f1h51 HIS 22 HB2 -0.06 0.02 0.05 -0.04 3.26 3.23 3f1h51 HIS 22 HB3 -0.03 0.01 0.13 -0.04 3.20 3.27 3f1h51 HIS 22 HD2 -0.00 0.02 -0.06 -0.04 6.97 6.89 3f1h51 HIS 22 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 3f1h51 HIS 23 H 0.16 0.48 -0.47 -0.55 8.41 8.04 3f1h51 HIS 23 HA 0.04 0.08 0.40 -0.75 4.63 4.39 3f1h51 HIS 23 HB2 0.00 0.23 0.13 -0.04 3.26 3.59 3f1h51 HIS 23 HB3 0.01 -0.06 -0.04 -0.04 3.20 3.07 3f1h51 HIS 23 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 3f1h51 HIS 23 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.66 3f1h51 ALA 24 H 0.08 0.11 -0.10 -0.55 8.40 7.95 3f1h51 ALA 24 HA 0.05 -0.06 0.33 -0.75 4.34 3.90 3f1h51 ALA 24 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 3f1h51 LEU 25 H 0.03 -0.01 0.15 -0.55 8.37 8.00 3f1h51 LEU 25 HA 0.02 0.20 0.70 -0.75 4.35 4.51 3f1h51 LEU 25 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.55 3f1h51 LEU 25 HB3 0.02 0.01 0.13 -0.04 1.64 1.76 3f1h51 LEU 25 HG 0.03 -0.00 0.03 -0.04 1.64 1.66 3f1h51 LEU 25 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 3f1h51 LEU 25 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 3f1h51 THR 26 H 0.01 0.18 0.16 -0.55 8.28 8.08 3f1h51 THR 26 HA 0.01 0.20 0.86 -0.75 4.39 4.71 3f1h51 THR 26 HB 0.01 0.10 0.02 -0.04 4.32 4.40 3f1h51 THR 26 HG23 0.01 0.00 -0.13 -0.04 1.22 1.07 3f1h51 PRO 27 HA 0.01 0.06 0.46 -0.51 4.44 4.46 3f1h51 PRO 27 HB2 0.01 0.14 -0.02 -0.04 2.28 2.37 3f1h51 PRO 27 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3f1h51 PRO 27 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 3f1h51 PRO 27 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 3f1h51 PRO 27 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 3f1h51 PRO 27 HD3 0.01 0.12 0.12 -0.04 3.65 3.86 3f1h51 PRO 28 HA 0.01 0.04 0.54 -0.51 4.44 4.52 3f1h51 PRO 28 HB2 0.00 0.05 -0.13 -0.04 2.28 2.16 3f1h51 PRO 28 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 3f1h51 PRO 28 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 3f1h51 PRO 28 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 3f1h51 PRO 28 HD2 0.01 0.03 0.25 -0.04 3.68 3.92 3f1h51 PRO 28 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 3f1h51 ILE 29 H 0.01 0.11 0.14 -0.55 8.25 7.96 3f1h51 ILE 29 HA 0.01 0.11 0.64 -0.75 4.18 4.19 3f1h51 ILE 29 HB 0.02 -0.02 0.20 -0.04 1.89 2.05 3f1h51 ILE 29 HG12 0.02 -0.06 0.17 -0.04 1.49 1.58 3f1h51 ILE 29 HG13 0.02 -0.02 0.07 -0.04 1.21 1.24 3f1h51 ILE 29 HG23 0.02 0.01 -0.00 -0.04 0.93 0.91 3f1h51 ILE 29 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 3f1h51 LEU 30 H 0.00 0.20 0.18 -0.55 8.37 8.20 3f1h51 LEU 30 HA -0.00 0.27 1.06 -0.75 4.35 4.92 3f1h51 LEU 30 HB2 0.00 -0.04 -0.04 -0.04 1.64 1.52 3f1h51 LEU 30 HB3 -0.00 -0.00 -0.07 -0.04 1.64 1.52 3f1h51 LEU 30 HG 0.00 -0.03 -0.43 -0.04 1.64 1.14 3f1h51 LEU 30 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.70 3f1h51 LEU 30 HD23 -0.00 0.05 -0.42 -0.04 0.89 0.48 3f1h51 VAL 31 H -0.01 0.85 0.34 -0.55 8.24 8.88 3f1h51 VAL 31 HA -0.00 0.12 0.76 -0.75 4.13 4.25 3f1h51 VAL 31 HB -0.01 0.08 0.03 -0.04 2.12 2.18 3f1h51 VAL 31 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.60 3f1h51 VAL 31 HG23 -0.02 -0.01 -0.29 -0.04 0.95 0.59 3f1h51 PRO 32 HA 0.00 0.28 0.67 -0.51 4.44 4.89 3f1h51 PRO 32 HB2 0.01 0.02 -0.08 -0.04 2.28 2.18 3f1h51 PRO 32 HB3 0.00 0.10 0.08 -0.04 2.02 2.16 3f1h51 PRO 32 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 3f1h51 PRO 32 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 3f1h51 PRO 32 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 3f1h51 PRO 32 HD3 -0.00 0.11 0.22 -0.04 3.65 3.95 3f1h51 CYS 33 H 0.01 0.45 0.08 -0.55 8.50 8.48 3f1h51 CYS 33 HA 0.02 0.17 0.83 -0.75 4.58 4.85 3f1h51 CYS 33 HB2 0.02 -0.19 -0.05 -0.04 2.97 2.71 3f1h51 CYS 33 HB3 0.01 0.01 -0.06 -0.04 2.97 2.90 3f1h51 PRO 34 HA 0.04 0.09 0.45 -0.51 4.44 4.50 3f1h51 PRO 34 HB2 0.11 0.01 -0.07 -0.04 2.28 2.29 3f1h51 PRO 34 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 3f1h51 PRO 34 HG2 0.11 -0.10 0.06 -0.04 2.03 2.07 3f1h51 PRO 34 HG3 0.17 0.03 0.04 -0.04 2.03 2.23 3f1h51 PRO 34 HD2 0.07 0.07 0.21 -0.04 3.68 3.98 3f1h51 PRO 34 HD3 0.06 0.16 0.11 -0.04 3.65 3.94 3f1h51 GLU 35 H 0.04 -0.03 -0.21 -0.55 8.60 7.85 3f1h51 GLU 35 HA 0.03 0.02 0.34 -0.75 4.29 3.92 3f1h51 GLU 35 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 3f1h51 GLU 35 HB3 -0.00 0.08 0.12 -0.04 1.99 2.14 3f1h51 GLU 35 HG2 -0.04 -0.05 -0.36 -0.04 2.34 1.85 3f1h51 GLU 35 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.23 3f1h51 CYS 36 H 0.00 0.01 0.09 -0.55 8.50 8.04 3f1h51 CYS 36 HA 0.00 0.06 0.48 -0.75 4.58 4.37 3f1h51 CYS 36 HB2 -0.00 0.39 0.29 -0.04 2.97 3.60 3f1h51 CYS 36 HB3 -0.00 -0.05 0.02 -0.04 2.97 2.89 3f1h51 LYS 37 H 0.00 0.06 0.16 -0.55 8.42 8.09 3f1h51 LYS 37 HA 0.01 0.30 0.79 -0.75 4.32 4.66 3f1h51 LYS 37 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 3f1h51 LYS 37 HB3 0.00 -0.07 0.06 -0.04 1.79 1.75 3f1h51 LYS 37 HG2 0.00 0.03 0.19 -0.04 1.46 1.64 3f1h51 LYS 37 HG3 0.00 0.03 0.10 -0.04 1.46 1.55 3f1h51 LYS 37 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3f1h51 LYS 37 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.60 3f1h51 LYS 37 HE2 0.00 -0.03 0.01 -0.04 2.99 2.92 3f1h51 LYS 37 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 3f1h51 ALA 38 H -0.00 -0.08 -0.29 -0.55 8.40 7.48 3f1h51 ALA 38 HA -0.00 0.06 0.30 -0.75 4.34 3.94 3f1h51 ALA 38 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.40 3f1h51 MET 39 H -0.01 0.11 0.12 -0.55 8.47 8.15 3f1h51 MET 39 HA -0.00 0.31 0.99 -0.75 4.52 5.06 3f1h51 MET 39 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.09 3f1h51 MET 39 HB3 -0.00 0.03 -0.08 -0.04 2.03 1.94 3f1h51 MET 39 HG2 -0.00 -0.08 -0.19 -0.04 2.63 2.31 3f1h51 MET 39 HG3 -0.00 -0.03 -0.09 -0.04 2.56 2.40 3f1h51 MET 39 HE3 -0.00 -0.01 -0.25 -0.04 2.10 1.80 3f1h51 LYS 40 H -0.01 0.73 0.28 -0.55 8.42 8.87 3f1h51 LYS 40 HA -0.02 0.15 0.82 -0.75 4.32 4.52 3f1h51 LYS 40 HB2 -0.02 -0.06 -0.06 -0.04 1.87 1.70 3f1h51 LYS 40 HB3 -0.03 0.32 0.05 -0.04 1.79 2.09 3f1h51 LYS 40 HG2 -0.04 0.00 -0.04 -0.04 1.46 1.34 3f1h51 LYS 40 HG3 -0.02 -0.11 -0.24 -0.04 1.46 1.05 3f1h51 LYS 40 HD2 -0.02 -0.12 -0.03 -0.04 1.69 1.49 3f1h51 LYS 40 HD3 -0.08 0.69 0.15 -0.04 1.68 2.40 3f1h51 LYS 40 HE2 -0.07 -0.02 0.12 -0.04 2.99 2.98 3f1h51 LYS 40 HE3 -0.04 -0.09 0.01 -0.04 2.99 2.83 3f1h51 PRO 41 HA -0.00 0.29 0.88 -0.51 4.44 5.10 3f1h51 PRO 41 HB2 0.01 0.09 -0.02 -0.04 2.28 2.33 3f1h51 PRO 41 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 3f1h51 PRO 41 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 3f1h51 PRO 41 HG3 -0.00 0.00 0.01 -0.04 2.03 1.99 3f1h51 PRO 41 HD2 -0.02 0.12 0.18 -0.04 3.68 3.92 3f1h51 PRO 41 HD3 -0.02 0.10 0.13 -0.04 3.65 3.83 3f1h51 PRO 42 HA -0.12 0.02 0.25 -0.51 4.44 4.08 3f1h51 PRO 42 HB2 0.14 0.01 -0.06 -0.04 2.28 2.33 3f1h51 PRO 42 HB3 -0.25 -0.02 0.06 -0.04 2.02 1.77 3f1h51 PRO 42 HG2 0.05 0.01 0.02 -0.04 2.03 2.06 3f1h51 PRO 42 HG3 -0.02 0.05 -0.05 -0.04 2.03 1.97 3f1h51 PRO 42 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 3f1h51 PRO 42 HD3 0.01 0.37 0.17 -0.04 3.65 4.16 3f1h51 HIS 43 H -0.34 0.08 0.11 -0.55 8.41 7.72 3f1h51 HIS 43 HA 0.09 -0.03 0.31 -0.75 4.63 4.25 3f1h51 HIS 43 HB2 0.02 0.12 -0.03 -0.04 3.26 3.34 3f1h51 HIS 43 HB3 0.05 -0.03 0.14 -0.04 3.20 3.31 3f1h51 HIS 43 HD2 0.06 0.00 0.03 -0.04 6.97 7.01 3f1h51 HIS 43 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 3f1h51 THR 44 H -0.02 0.17 -0.27 -0.55 8.28 7.61 3f1h51 THR 44 HA -0.08 0.02 0.82 -0.75 4.39 4.41 3f1h51 THR 44 HB -0.05 0.01 -0.05 -0.04 4.32 4.19 3f1h51 THR 44 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 3f1h51 VAL 45 H -0.32 0.09 0.10 -0.55 8.24 7.55 3f1h51 VAL 45 HA -0.51 0.09 0.61 -0.75 4.13 3.56 3f1h51 VAL 45 HB -0.24 -0.02 0.13 -0.04 2.12 1.96 3f1h51 VAL 45 HG13 -0.16 -0.00 -0.21 -0.04 0.97 0.56 3f1h51 VAL 45 HG23 -0.73 0.01 0.04 -0.04 0.95 0.23 3f1h51 CYS 46 H -0.15 0.17 0.29 -0.55 8.50 8.27 3f1h51 CYS 46 HA -0.07 0.17 0.80 -0.75 4.58 4.72 3f1h51 CYS 46 HB2 -0.06 0.10 -0.09 -0.04 2.97 2.88 3f1h51 CYS 46 HB3 -0.06 -0.02 -0.00 -0.04 2.97 2.84 3f1h51 PRO 47 HA -0.03 -0.04 0.44 -0.51 4.44 4.30 3f1h51 PRO 47 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.23 3f1h51 PRO 47 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 3f1h51 PRO 47 HG2 -0.02 0.07 0.10 -0.04 2.03 2.14 3f1h51 PRO 47 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 3f1h51 PRO 47 HD2 -0.04 0.20 0.29 -0.04 3.68 4.09 3f1h51 PRO 47 HD3 -0.04 0.13 0.13 -0.04 3.65 3.83 3f1h51 GLU 48 H -0.02 0.14 0.14 -0.55 8.60 8.31 3f1h51 GLU 48 HA -0.01 0.02 0.36 -0.75 4.29 3.90 3f1h51 GLU 48 HB2 -0.01 -0.04 -0.11 -0.04 2.09 1.89 3f1h51 GLU 48 HB3 -0.01 0.22 0.39 -0.04 1.99 2.54 3f1h51 GLU 48 HG2 -0.01 -0.02 0.10 -0.04 2.34 2.36 3f1h51 GLU 48 HG3 -0.01 -0.03 0.23 -0.04 2.34 2.49 3f1h51 CYS 49 H -0.03 0.02 -0.23 -0.55 8.50 7.72 3f1h51 CYS 49 HA -0.01 0.07 0.97 -0.75 4.58 4.86 3f1h51 CYS 49 HB2 -0.05 -0.07 0.29 -0.04 2.97 3.10 3f1h51 CYS 49 HB3 -0.02 -0.10 0.03 -0.04 2.97 2.85 3f1h51 GLY 50 H -0.06 0.37 0.23 -0.55 8.43 8.42 3f1h51 GLY 50 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 3f1h51 GLY 50 HA3 -0.03 0.19 0.91 -0.51 4.01 4.57 3f1h51 TYR 51 H -0.05 0.30 0.14 -0.55 8.29 8.13 3f1h51 TYR 51 HA -0.76 0.10 0.30 -0.75 4.56 3.44 3f1h51 TYR 51 HB2 -0.16 0.06 -0.53 -0.04 3.06 2.39 3f1h51 TYR 51 HB3 -0.16 -0.15 0.01 -0.04 2.98 2.65 3f1h51 TYR 51 HD2 -0.22 -0.03 0.02 -0.04 7.15 6.88 3f1h51 TYR 51 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 3f1h51 TYR 52 H -0.26 0.19 -0.05 -0.55 8.29 7.62 3f1h51 TYR 52 HA -0.01 0.03 0.53 -0.75 4.56 4.36 3f1h51 TYR 52 HB2 -0.09 0.03 0.02 -0.04 3.06 2.98 3f1h51 TYR 52 HB3 -0.05 0.11 0.09 -0.04 2.98 3.08 3f1h51 TYR 52 HD2 -0.27 0.05 0.02 -0.04 7.15 6.91 3f1h51 TYR 52 HE2 -0.39 0.03 -0.04 -0.04 6.85 6.41 3f1h51 ALA 53 H 0.09 0.14 0.01 -0.55 8.40 8.09 3f1h51 ALA 53 HA 0.06 0.06 0.20 -0.75 4.34 3.90 3f1h51 ALA 53 HB3 0.03 0.08 -0.00 -0.04 1.41 1.48