============================================================================= 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 -17.149 115.967 175.313 -99.200 -91.000 HIS 21 0.900 -9.366 106.757 203.466 -99.200 -91.000 HIS 22 0.900 -5.052 112.622 200.581 -99.200 -91.000 HIS 42 0.900 14.450 92.754 207.074 -99.200 -91.000 TYR 50 0.840 24.229 93.522 207.457 -99.200 -91.000 TYR 51 0.840 26.162 91.018 211.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f1f51 ALA 2 HA -0.00 -0.05 0.21 -0.75 4.34 3.74 3f1f51 ALA 2 HB3 -0.01 -0.05 0.02 -0.04 1.41 1.33 3f1f51 LYS 3 H -0.02 0.04 0.01 -0.55 8.42 7.89 3f1f51 LYS 3 HA -0.07 0.08 0.42 -0.75 4.32 3.99 3f1f51 LYS 3 HB2 -0.05 0.02 0.10 -0.04 1.87 1.91 3f1f51 LYS 3 HB3 -0.15 -0.32 0.21 -0.04 1.79 1.48 3f1f51 LYS 3 HG2 -0.08 -0.02 0.03 -0.04 1.46 1.35 3f1f51 LYS 3 HG3 -0.16 -0.02 0.05 -0.04 1.46 1.29 3f1f51 LYS 3 HD2 -0.05 0.08 -0.41 -0.04 1.69 1.26 3f1f51 LYS 3 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 3f1f51 LYS 3 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.83 3f1f51 LYS 3 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 3f1f51 HIS 4 H -0.19 -0.01 0.09 -0.55 8.41 7.75 3f1f51 HIS 4 HA 0.00 -0.02 0.18 -0.75 4.63 4.04 3f1f51 HIS 4 HB2 0.00 -0.02 0.18 -0.04 3.26 3.38 3f1f51 HIS 4 HB3 0.00 0.00 0.15 -0.04 3.20 3.31 3f1f51 HIS 4 HD2 0.00 0.02 0.03 -0.04 6.97 6.97 3f1f51 HIS 4 HE1 0.00 -0.01 0.03 -0.04 7.75 7.72 3f1f51 PRO 5 HA 0.05 -0.03 0.09 -0.51 4.44 4.04 3f1f51 PRO 5 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 3f1f51 PRO 5 HB3 0.02 -0.02 0.05 -0.04 2.02 2.02 3f1f51 PRO 5 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 3f1f51 PRO 5 HG3 0.03 -0.01 0.08 -0.04 2.03 2.09 3f1f51 PRO 5 HD2 0.07 0.11 -0.01 -0.04 3.68 3.82 3f1f51 PRO 5 HD3 0.17 -0.01 0.16 -0.04 3.65 3.92 3f1f51 VAL 6 H 0.02 0.12 0.15 -0.55 8.24 7.99 3f1f51 VAL 6 HA 0.02 0.15 0.76 -0.75 4.13 4.30 3f1f51 VAL 6 HB 0.02 -0.10 0.01 -0.04 2.12 2.00 3f1f51 VAL 6 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 3f1f51 VAL 6 HG23 0.02 0.11 -0.20 -0.04 0.95 0.83 3f1f51 PRO 7 HA 0.01 -0.02 0.36 -0.51 4.44 4.28 3f1f51 PRO 7 HB2 0.01 0.00 -0.11 -0.04 2.28 2.14 3f1f51 PRO 7 HB3 0.01 0.00 0.06 -0.04 2.02 2.04 3f1f51 PRO 7 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 3f1f51 PRO 7 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3f1f51 PRO 7 HD2 0.01 0.13 0.13 -0.04 3.68 3.91 3f1f51 PRO 7 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 3f1f51 LYS 8 H 0.01 0.06 0.20 -0.55 8.42 8.13 3f1f51 LYS 8 HA 0.01 0.19 0.47 -0.75 4.32 4.23 3f1f51 LYS 8 HB2 0.01 0.03 0.13 -0.04 1.87 1.99 3f1f51 LYS 8 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 3f1f51 LYS 8 HG2 0.00 -0.03 0.01 -0.04 1.46 1.39 3f1f51 LYS 8 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 3f1f51 LYS 8 HD2 0.01 0.07 0.06 -0.04 1.69 1.79 3f1f51 LYS 8 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 3f1f51 LYS 8 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 3f1f51 LYS 8 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3f1f51 LYS 9 H 0.00 0.12 -0.00 -0.55 8.42 7.98 3f1f51 LYS 9 HA 0.00 0.16 0.78 -0.75 4.32 4.51 3f1f51 LYS 9 HB2 0.00 -0.07 -0.04 -0.04 1.87 1.72 3f1f51 LYS 9 HB3 0.00 0.07 -0.10 -0.04 1.79 1.72 3f1f51 LYS 9 HG2 0.00 -0.01 -0.34 -0.04 1.46 1.07 3f1f51 LYS 9 HG3 0.00 -0.03 -0.06 -0.04 1.46 1.33 3f1f51 LYS 9 HD2 0.00 -0.07 0.08 -0.04 1.69 1.67 3f1f51 LYS 9 HD3 0.00 0.27 0.26 -0.04 1.68 2.17 3f1f51 LYS 9 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 3f1f51 LYS 9 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3f1f51 LYS 10 H 0.00 0.14 0.07 -0.55 8.42 8.08 3f1f51 LYS 10 HA 0.00 0.01 0.38 -0.75 4.32 3.96 3f1f51 LYS 10 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 3f1f51 LYS 10 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.79 3f1f51 LYS 10 HG2 -0.00 0.14 -0.37 -0.04 1.46 1.19 3f1f51 LYS 10 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 3f1f51 LYS 10 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 3f1f51 LYS 10 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 3f1f51 LYS 10 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 3f1f51 LYS 10 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 3f1f51 THR 11 H 0.00 0.09 0.17 -0.55 8.28 7.99 3f1f51 THR 11 HA 0.00 0.02 0.38 -0.75 4.39 4.04 3f1f51 THR 11 HB -0.00 -0.01 0.03 -0.04 4.32 4.30 3f1f51 THR 11 HG23 0.00 0.01 -0.07 -0.04 1.22 1.13 3f1f51 SER 12 H -0.00 0.09 0.20 -0.55 8.46 8.20 3f1f51 SER 12 HA -0.00 0.14 0.48 -0.75 4.49 4.35 3f1f51 SER 12 HB2 -0.00 0.17 0.18 -0.04 3.95 4.25 3f1f51 SER 12 HB3 -0.00 -0.02 0.23 -0.04 3.93 4.09 3f1f51 LYS 13 H -0.01 0.20 0.20 -0.55 8.42 8.27 3f1f51 LYS 13 HA -0.01 0.14 0.44 -0.75 4.32 4.14 3f1f51 LYS 13 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 3f1f51 LYS 13 HB3 -0.01 0.07 0.14 -0.04 1.79 1.96 3f1f51 LYS 13 HG2 -0.01 -0.06 0.11 -0.04 1.46 1.47 3f1f51 LYS 13 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.28 3f1f51 LYS 13 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3f1f51 LYS 13 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 3f1f51 LYS 13 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 3f1f51 LYS 13 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 3f1f51 ALA 14 H -0.01 0.01 -0.30 -0.55 8.40 7.56 3f1f51 ALA 14 HA -0.01 0.18 0.65 -0.75 4.34 4.41 3f1f51 ALA 14 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3f1f51 ARG 15 H -0.00 0.00 -0.07 -0.55 8.46 7.83 3f1f51 ARG 15 HA -0.00 0.08 0.33 -0.75 4.34 3.99 3f1f51 ARG 15 HB2 0.00 0.00 0.13 -0.04 1.90 1.99 3f1f51 ARG 15 HB3 -0.00 -0.05 0.15 -0.04 1.80 1.86 3f1f51 ARG 15 HG2 0.00 0.04 -0.12 -0.04 1.67 1.55 3f1f51 ARG 15 HG3 0.01 0.02 0.09 -0.04 1.67 1.74 3f1f51 ARG 15 HD2 0.00 -0.06 0.05 -0.04 3.22 3.18 3f1f51 ARG 15 HD3 0.01 0.04 0.02 -0.04 3.22 3.24 3f1f51 ARG 16 H -0.01 0.47 -0.52 -0.55 8.46 7.85 3f1f51 ARG 16 HA -0.01 0.06 0.49 -0.75 4.34 4.13 3f1f51 ARG 16 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.82 3f1f51 ARG 16 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 3f1f51 ARG 16 HG2 -0.03 0.02 -0.15 -0.04 1.67 1.47 3f1f51 ARG 16 HG3 -0.04 -0.04 -0.33 -0.04 1.67 1.22 3f1f51 ARG 16 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.09 3f1f51 ARG 16 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.10 3f1f51 ASP 17 H -0.02 0.38 -0.08 -0.55 8.40 8.14 3f1f51 ASP 17 HA -0.04 0.03 0.28 -0.75 4.63 4.14 3f1f51 ASP 17 HB2 -0.02 0.05 0.14 -0.04 2.71 2.83 3f1f51 ASP 17 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.68 3f1f51 ALA 18 H -0.02 0.45 -0.52 -0.55 8.40 7.77 3f1f51 ALA 18 HA -0.03 0.04 0.41 -0.75 4.34 4.01 3f1f51 ALA 18 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 3f1f51 ARG 19 H 0.00 0.46 -0.15 -0.55 8.46 8.21 3f1f51 ARG 19 HA 0.04 -0.01 0.44 -0.75 4.34 4.06 3f1f51 ARG 19 HB2 0.03 -0.01 0.19 -0.04 1.90 2.07 3f1f51 ARG 19 HB3 0.02 0.20 0.17 -0.04 1.80 2.15 3f1f51 ARG 19 HG2 0.13 -0.01 -0.11 -0.04 1.67 1.65 3f1f51 ARG 19 HG3 0.07 -0.04 0.09 -0.04 1.67 1.75 3f1f51 ARG 19 HD2 0.06 -0.00 -0.04 -0.04 3.22 3.20 3f1f51 ARG 19 HD3 0.07 -0.03 -0.00 -0.04 3.22 3.22 3f1f51 ARG 20 H -0.00 0.29 -0.59 -0.55 8.46 7.60 3f1f51 ARG 20 HA 0.45 0.07 0.52 -0.75 4.34 4.63 3f1f51 ARG 20 HB2 -0.06 0.14 0.09 -0.04 1.90 2.03 3f1f51 ARG 20 HB3 -0.12 -0.07 0.14 -0.04 1.80 1.71 3f1f51 ARG 20 HG2 -0.56 -0.01 -0.04 -0.04 1.67 1.02 3f1f51 ARG 20 HG3 -0.12 0.03 -0.11 -0.04 1.67 1.43 3f1f51 ARG 20 HD2 -0.09 -0.03 -0.08 -0.04 3.22 2.98 3f1f51 ARG 20 HD3 -0.16 -0.01 -0.03 -0.04 3.22 2.97 3f1f51 SER 21 H -0.06 0.47 -0.77 -0.55 8.46 7.55 3f1f51 SER 21 HA -0.12 -0.01 0.40 -0.75 4.49 4.01 3f1f51 SER 21 HB2 -0.22 0.19 0.22 -0.04 3.95 4.09 3f1f51 SER 21 HB3 -0.71 -0.06 0.12 -0.04 3.93 3.24 3f1f51 HIS 22 H -0.15 0.18 -0.23 -0.55 8.41 7.67 3f1f51 HIS 22 HA 0.01 0.16 0.54 -0.75 4.63 4.59 3f1f51 HIS 22 HB2 -0.06 0.02 0.04 -0.04 3.26 3.22 3f1f51 HIS 22 HB3 -0.03 0.01 0.13 -0.04 3.20 3.27 3f1f51 HIS 22 HD2 -0.00 0.02 -0.06 -0.04 6.97 6.88 3f1f51 HIS 22 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 3f1f51 HIS 23 H 0.16 0.52 -0.45 -0.55 8.41 8.09 3f1f51 HIS 23 HA 0.04 0.08 0.39 -0.75 4.63 4.38 3f1f51 HIS 23 HB2 0.00 0.24 0.14 -0.04 3.26 3.60 3f1f51 HIS 23 HB3 0.01 -0.06 -0.04 -0.04 3.20 3.07 3f1f51 HIS 23 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 3f1f51 HIS 23 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.65 3f1f51 ALA 24 H 0.08 0.11 -0.10 -0.55 8.40 7.94 3f1f51 ALA 24 HA 0.05 -0.06 0.34 -0.75 4.34 3.92 3f1f51 ALA 24 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 3f1f51 LEU 25 H 0.03 -0.01 0.16 -0.55 8.37 8.00 3f1f51 LEU 25 HA 0.02 0.20 0.69 -0.75 4.35 4.50 3f1f51 LEU 25 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.55 3f1f51 LEU 25 HB3 0.02 0.01 0.13 -0.04 1.64 1.75 3f1f51 LEU 25 HG 0.03 0.00 0.03 -0.04 1.64 1.67 3f1f51 LEU 25 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 3f1f51 LEU 25 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 3f1f51 THR 26 H 0.01 0.19 0.16 -0.55 8.28 8.09 3f1f51 THR 26 HA 0.01 0.20 0.85 -0.75 4.39 4.70 3f1f51 THR 26 HB 0.01 0.10 0.00 -0.04 4.32 4.39 3f1f51 THR 26 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 3f1f51 PRO 27 HA 0.01 0.06 0.43 -0.51 4.44 4.42 3f1f51 PRO 27 HB2 0.01 0.15 -0.02 -0.04 2.28 2.37 3f1f51 PRO 27 HB3 0.01 -0.02 0.10 -0.04 2.02 2.06 3f1f51 PRO 27 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 3f1f51 PRO 27 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 3f1f51 PRO 27 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 3f1f51 PRO 27 HD3 0.01 0.12 0.12 -0.04 3.65 3.86 3f1f51 PRO 28 HA 0.01 0.04 0.56 -0.51 4.44 4.54 3f1f51 PRO 28 HB2 0.00 0.05 -0.13 -0.04 2.28 2.16 3f1f51 PRO 28 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 3f1f51 PRO 28 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 3f1f51 PRO 28 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 3f1f51 PRO 28 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 3f1f51 PRO 28 HD3 0.01 0.17 0.17 -0.04 3.65 3.95 3f1f51 ILE 29 H 0.01 0.11 0.14 -0.55 8.25 7.96 3f1f51 ILE 29 HA 0.01 0.12 0.65 -0.75 4.18 4.20 3f1f51 ILE 29 HB 0.02 -0.02 0.20 -0.04 1.89 2.04 3f1f51 ILE 29 HG12 0.02 -0.06 0.17 -0.04 1.49 1.58 3f1f51 ILE 29 HG13 0.02 -0.02 0.07 -0.04 1.21 1.24 3f1f51 ILE 29 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 3f1f51 ILE 29 HD13 0.01 0.03 -0.06 -0.04 0.88 0.83 3f1f51 LEU 30 H 0.00 0.20 0.18 -0.55 8.37 8.21 3f1f51 LEU 30 HA -0.00 0.26 1.05 -0.75 4.35 4.91 3f1f51 LEU 30 HB2 0.00 -0.03 -0.04 -0.04 1.64 1.53 3f1f51 LEU 30 HB3 -0.00 -0.00 -0.08 -0.04 1.64 1.51 3f1f51 LEU 30 HG 0.00 -0.03 -0.44 -0.04 1.64 1.14 3f1f51 LEU 30 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.70 3f1f51 LEU 30 HD23 -0.00 0.05 -0.42 -0.04 0.89 0.48 3f1f51 VAL 31 H -0.01 0.84 0.35 -0.55 8.24 8.88 3f1f51 VAL 31 HA -0.00 0.12 0.76 -0.75 4.13 4.25 3f1f51 VAL 31 HB -0.01 0.08 0.04 -0.04 2.12 2.19 3f1f51 VAL 31 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 3f1f51 VAL 31 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.60 3f1f51 PRO 32 HA 0.00 0.28 0.67 -0.51 4.44 4.87 3f1f51 PRO 32 HB2 0.01 0.02 -0.08 -0.04 2.28 2.18 3f1f51 PRO 32 HB3 0.00 0.10 0.08 -0.04 2.02 2.16 3f1f51 PRO 32 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 3f1f51 PRO 32 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 3f1f51 PRO 32 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 3f1f51 PRO 32 HD3 -0.00 0.11 0.23 -0.04 3.65 3.95 3f1f51 CYS 33 H 0.01 0.45 0.08 -0.55 8.50 8.49 3f1f51 CYS 33 HA 0.02 0.17 0.83 -0.75 4.58 4.85 3f1f51 CYS 33 HB2 0.02 -0.20 -0.05 -0.04 2.97 2.70 3f1f51 CYS 33 HB3 0.01 0.01 -0.06 -0.04 2.97 2.90 3f1f51 PRO 34 HA 0.04 0.08 0.45 -0.51 4.44 4.49 3f1f51 PRO 34 HB2 0.10 0.01 -0.06 -0.04 2.28 2.29 3f1f51 PRO 34 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 3f1f51 PRO 34 HG2 0.11 -0.09 0.06 -0.04 2.03 2.07 3f1f51 PRO 34 HG3 0.17 0.03 0.04 -0.04 2.03 2.23 3f1f51 PRO 34 HD2 0.07 0.07 0.21 -0.04 3.68 3.99 3f1f51 PRO 34 HD3 0.06 0.16 0.11 -0.04 3.65 3.94 3f1f51 GLU 35 H 0.04 -0.03 -0.22 -0.55 8.60 7.84 3f1f51 GLU 35 HA 0.02 0.02 0.33 -0.75 4.29 3.91 3f1f51 GLU 35 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 3f1f51 GLU 35 HB3 -0.00 0.08 0.12 -0.04 1.99 2.14 3f1f51 GLU 35 HG2 -0.04 -0.05 -0.36 -0.04 2.34 1.85 3f1f51 GLU 35 HG3 -0.01 0.03 -0.10 -0.04 2.34 2.22 3f1f51 CYS 36 H -0.00 0.01 0.09 -0.55 8.50 8.05 3f1f51 CYS 36 HA 0.00 0.06 0.49 -0.75 4.58 4.38 3f1f51 CYS 36 HB2 -0.00 0.38 0.29 -0.04 2.97 3.59 3f1f51 CYS 36 HB3 -0.00 -0.05 0.02 -0.04 2.97 2.90 3f1f51 LYS 37 H 0.00 0.06 0.16 -0.55 8.42 8.09 3f1f51 LYS 37 HA 0.01 0.31 0.78 -0.75 4.32 4.66 3f1f51 LYS 37 HB2 0.00 -0.00 0.12 -0.04 1.87 1.95 3f1f51 LYS 37 HB3 0.00 -0.07 0.06 -0.04 1.79 1.75 3f1f51 LYS 37 HG2 0.00 0.03 0.19 -0.04 1.46 1.64 3f1f51 LYS 37 HG3 0.00 0.03 0.09 -0.04 1.46 1.55 3f1f51 LYS 37 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3f1f51 LYS 37 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.60 3f1f51 LYS 37 HE2 0.00 -0.03 0.01 -0.04 2.99 2.92 3f1f51 LYS 37 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 3f1f51 ALA 38 H -0.00 -0.08 -0.30 -0.55 8.40 7.48 3f1f51 ALA 38 HA -0.00 0.05 0.31 -0.75 4.34 3.95 3f1f51 ALA 38 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 3f1f51 MET 39 H -0.01 0.10 0.13 -0.55 8.47 8.15 3f1f51 MET 39 HA -0.00 0.31 1.00 -0.75 4.52 5.07 3f1f51 MET 39 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.09 3f1f51 MET 39 HB3 -0.00 0.03 -0.08 -0.04 2.03 1.94 3f1f51 MET 39 HG2 -0.00 -0.08 -0.19 -0.04 2.63 2.31 3f1f51 MET 39 HG3 -0.00 -0.03 -0.09 -0.04 2.56 2.40 3f1f51 MET 39 HE3 -0.00 -0.01 -0.25 -0.04 2.10 1.80 3f1f51 LYS 40 H -0.01 0.79 0.30 -0.55 8.42 8.95 3f1f51 LYS 40 HA -0.02 0.15 0.83 -0.75 4.32 4.53 3f1f51 LYS 40 HB2 -0.02 -0.05 -0.06 -0.04 1.87 1.70 3f1f51 LYS 40 HB3 -0.03 0.31 0.04 -0.04 1.79 2.07 3f1f51 LYS 40 HG2 -0.04 0.00 -0.05 -0.04 1.46 1.34 3f1f51 LYS 40 HG3 -0.02 -0.10 -0.25 -0.04 1.46 1.04 3f1f51 LYS 40 HD2 -0.02 -0.12 -0.03 -0.04 1.69 1.48 3f1f51 LYS 40 HD3 -0.08 0.67 0.14 -0.04 1.68 2.38 3f1f51 LYS 40 HE2 -0.07 -0.02 0.12 -0.04 2.99 2.98 3f1f51 LYS 40 HE3 -0.04 -0.08 0.00 -0.04 2.99 2.83 3f1f51 PRO 41 HA -0.00 0.28 0.89 -0.51 4.44 5.10 3f1f51 PRO 41 HB2 0.01 0.10 -0.02 -0.04 2.28 2.32 3f1f51 PRO 41 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 3f1f51 PRO 41 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 3f1f51 PRO 41 HG3 -0.00 -0.00 0.01 -0.04 2.03 1.99 3f1f51 PRO 41 HD2 -0.02 0.13 0.18 -0.04 3.68 3.92 3f1f51 PRO 41 HD3 -0.02 0.11 0.13 -0.04 3.65 3.83 3f1f51 PRO 42 HA -0.12 0.02 0.24 -0.51 4.44 4.07 3f1f51 PRO 42 HB2 0.15 0.01 -0.06 -0.04 2.28 2.35 3f1f51 PRO 42 HB3 -0.25 -0.02 0.07 -0.04 2.02 1.77 3f1f51 PRO 42 HG2 0.05 0.01 0.02 -0.04 2.03 2.06 3f1f51 PRO 42 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.98 3f1f51 PRO 42 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 3f1f51 PRO 42 HD3 0.01 0.39 0.20 -0.04 3.65 4.21 3f1f51 HIS 43 H -0.36 0.08 0.11 -0.55 8.41 7.70 3f1f51 HIS 43 HA 0.09 -0.03 0.31 -0.75 4.63 4.25 3f1f51 HIS 43 HB2 0.02 0.12 -0.03 -0.04 3.26 3.34 3f1f51 HIS 43 HB3 0.05 -0.03 0.14 -0.04 3.20 3.31 3f1f51 HIS 43 HD2 0.06 0.00 0.03 -0.04 6.97 7.01 3f1f51 HIS 43 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 3f1f51 THR 44 H -0.02 0.17 -0.27 -0.55 8.28 7.61 3f1f51 THR 44 HA -0.08 0.03 0.84 -0.75 4.39 4.42 3f1f51 THR 44 HB -0.06 0.02 -0.06 -0.04 4.32 4.18 3f1f51 THR 44 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 3f1f51 VAL 45 H -0.32 0.09 0.10 -0.55 8.24 7.56 3f1f51 VAL 45 HA -0.51 0.09 0.60 -0.75 4.13 3.55 3f1f51 VAL 45 HB -0.23 -0.02 0.13 -0.04 2.12 1.96 3f1f51 VAL 45 HG13 -0.16 -0.00 -0.21 -0.04 0.97 0.56 3f1f51 VAL 45 HG23 -0.74 0.01 0.04 -0.04 0.95 0.22 3f1f51 CYS 46 H -0.15 0.17 0.29 -0.55 8.50 8.26 3f1f51 CYS 46 HA -0.07 0.16 0.78 -0.75 4.58 4.70 3f1f51 CYS 46 HB2 -0.06 0.10 -0.09 -0.04 2.97 2.88 3f1f51 CYS 46 HB3 -0.06 -0.02 0.00 -0.04 2.97 2.85 3f1f51 PRO 47 HA -0.03 -0.04 0.44 -0.51 4.44 4.30 3f1f51 PRO 47 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.24 3f1f51 PRO 47 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 3f1f51 PRO 47 HG2 -0.02 0.07 0.10 -0.04 2.03 2.14 3f1f51 PRO 47 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 3f1f51 PRO 47 HD2 -0.04 0.20 0.29 -0.04 3.68 4.09 3f1f51 PRO 47 HD3 -0.04 0.13 0.13 -0.04 3.65 3.83 3f1f51 GLU 48 H -0.02 0.14 0.14 -0.55 8.60 8.32 3f1f51 GLU 48 HA -0.01 0.02 0.36 -0.75 4.29 3.90 3f1f51 GLU 48 HB2 -0.01 -0.04 -0.12 -0.04 2.09 1.88 3f1f51 GLU 48 HB3 -0.01 0.22 0.38 -0.04 1.99 2.53 3f1f51 GLU 48 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.36 3f1f51 GLU 48 HG3 -0.01 -0.03 0.23 -0.04 2.34 2.49 3f1f51 CYS 49 H -0.03 0.02 -0.25 -0.55 8.50 7.70 3f1f51 CYS 49 HA -0.01 0.07 0.97 -0.75 4.58 4.86 3f1f51 CYS 49 HB2 -0.05 -0.09 0.30 -0.04 2.97 3.09 3f1f51 CYS 49 HB3 -0.02 -0.10 0.04 -0.04 2.97 2.84 3f1f51 GLY 50 H -0.06 0.37 0.23 -0.55 8.43 8.42 3f1f51 GLY 50 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 3f1f51 GLY 50 HA3 -0.03 0.19 0.91 -0.51 4.01 4.58 3f1f51 TYR 51 H -0.05 0.30 0.14 -0.55 8.29 8.13 3f1f51 TYR 51 HA -0.77 0.10 0.31 -0.75 4.56 3.45 3f1f51 TYR 51 HB2 -0.16 0.05 -0.53 -0.04 3.06 2.38 3f1f51 TYR 51 HB3 -0.16 -0.14 0.01 -0.04 2.98 2.65 3f1f51 TYR 51 HD2 -0.22 -0.03 0.02 -0.04 7.15 6.89 3f1f51 TYR 51 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 3f1f51 TYR 52 H -0.26 0.19 -0.05 -0.55 8.29 7.62 3f1f51 TYR 52 HA -0.01 0.03 0.53 -0.75 4.56 4.35 3f1f51 TYR 52 HB2 -0.09 0.03 0.03 -0.04 3.06 2.98 3f1f51 TYR 52 HB3 -0.05 0.11 0.09 -0.04 2.98 3.09 3f1f51 TYR 52 HD2 -0.27 0.05 0.02 -0.04 7.15 6.90 3f1f51 TYR 52 HE2 -0.39 0.03 -0.04 -0.04 6.85 6.40 3f1f51 ALA 53 H 0.09 0.14 0.01 -0.55 8.40 8.09 3f1f51 ALA 53 HA 0.06 0.06 0.19 -0.75 4.34 3.90 3f1f51 ALA 53 HB3 0.03 0.08 -0.01 -0.04 1.41 1.48