============================================================================= 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 -68.986 -65.026 1.583 -99.200 -91.000 HIS 21 0.900 -61.426 -92.673 -8.816 -99.200 -91.000 HIS 22 0.900 -57.110 -90.102 -2.946 -99.200 -91.000 HIS 42 0.900 -37.670 -96.250 -22.450 -99.200 -91.000 TYR 50 0.840 -28.041 -97.084 -21.634 -99.200 -91.000 TYR 51 0.840 -26.043 -99.855 -24.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdl51 ALA 2 HA 0.00 -0.03 0.12 -0.75 4.34 3.69 2wdl51 ALA 2 HB3 0.00 -0.02 0.08 -0.04 1.41 1.42 2wdl51 LYS 3 H 0.02 0.27 0.04 -0.55 8.42 8.20 2wdl51 LYS 3 HA -0.01 0.12 0.55 -0.75 4.32 4.22 2wdl51 LYS 3 HB2 0.01 0.03 -0.35 -0.04 1.87 1.51 2wdl51 LYS 3 HB3 0.04 -0.00 0.00 -0.04 1.79 1.79 2wdl51 LYS 3 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 2wdl51 LYS 3 HG3 -0.04 -0.25 0.18 -0.04 1.46 1.31 2wdl51 LYS 3 HD2 -0.04 0.07 0.24 -0.04 1.69 1.92 2wdl51 LYS 3 HD3 -0.02 0.10 0.09 -0.04 1.68 1.82 2wdl51 LYS 3 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.91 2wdl51 LYS 3 HE3 -0.09 -0.06 0.05 -0.04 2.99 2.85 2wdl51 HIS 4 H 0.06 0.05 0.09 -0.55 8.41 8.08 2wdl51 HIS 4 HA 0.00 -0.01 0.28 -0.75 4.63 4.16 2wdl51 HIS 4 HB2 0.00 -0.05 0.18 -0.04 3.26 3.36 2wdl51 HIS 4 HB3 0.00 0.09 0.21 -0.04 3.20 3.46 2wdl51 HIS 4 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 2wdl51 HIS 4 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2wdl51 PRO 5 HA 0.03 0.03 0.58 -0.51 4.44 4.57 2wdl51 PRO 5 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2wdl51 PRO 5 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 2wdl51 PRO 5 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 2wdl51 PRO 5 HG3 -0.00 0.00 0.06 -0.04 2.03 2.04 2wdl51 PRO 5 HD2 0.09 0.05 0.07 -0.04 3.68 3.85 2wdl51 PRO 5 HD3 0.00 0.05 0.16 -0.04 3.65 3.82 2wdl51 VAL 6 H 0.02 0.20 0.27 -0.55 8.24 8.18 2wdl51 VAL 6 HA 0.02 0.15 0.78 -0.75 4.13 4.33 2wdl51 VAL 6 HB 0.03 0.23 -0.16 -0.04 2.12 2.18 2wdl51 VAL 6 HG13 0.02 0.02 -0.16 -0.04 0.97 0.80 2wdl51 VAL 6 HG23 0.01 -0.01 0.07 -0.04 0.95 0.99 2wdl51 PRO 7 HA 0.01 -0.00 0.53 -0.51 4.44 4.46 2wdl51 PRO 7 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 2wdl51 PRO 7 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2wdl51 PRO 7 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 2wdl51 PRO 7 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2wdl51 PRO 7 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 2wdl51 PRO 7 HD3 0.01 0.12 0.11 -0.04 3.65 3.86 2wdl51 LYS 8 H 0.01 0.07 0.21 -0.55 8.42 8.15 2wdl51 LYS 8 HA 0.01 0.20 0.69 -0.75 4.32 4.46 2wdl51 LYS 8 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2wdl51 LYS 8 HB3 0.00 -0.04 0.10 -0.04 1.79 1.81 2wdl51 LYS 8 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 2wdl51 LYS 8 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 2wdl51 LYS 8 HD2 0.01 0.05 0.07 -0.04 1.69 1.77 2wdl51 LYS 8 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2wdl51 LYS 8 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2wdl51 LYS 8 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 2wdl51 LYS 9 H 0.00 0.11 0.02 -0.55 8.42 8.00 2wdl51 LYS 9 HA 0.00 0.16 0.68 -0.75 4.32 4.41 2wdl51 LYS 9 HB2 0.00 -0.07 -0.06 -0.04 1.87 1.70 2wdl51 LYS 9 HB3 0.00 0.06 -0.10 -0.04 1.79 1.71 2wdl51 LYS 9 HG2 0.00 0.08 -0.53 -0.04 1.46 0.97 2wdl51 LYS 9 HG3 0.00 -0.04 -0.09 -0.04 1.46 1.29 2wdl51 LYS 9 HD2 0.00 -0.05 0.05 -0.04 1.69 1.65 2wdl51 LYS 9 HD3 0.00 0.12 0.18 -0.04 1.68 1.95 2wdl51 LYS 9 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2wdl51 LYS 9 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 2wdl51 LYS 10 H 0.00 0.16 0.06 -0.55 8.42 8.09 2wdl51 LYS 10 HA 0.00 0.04 0.39 -0.75 4.32 3.99 2wdl51 LYS 10 HB2 0.00 0.04 0.08 -0.04 1.87 1.94 2wdl51 LYS 10 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 2wdl51 LYS 10 HG2 -0.00 0.06 -0.38 -0.04 1.46 1.10 2wdl51 LYS 10 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.39 2wdl51 LYS 10 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2wdl51 LYS 10 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 2wdl51 LYS 10 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.84 2wdl51 LYS 10 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 2wdl51 THR 11 H -0.00 0.12 0.19 -0.55 8.28 8.04 2wdl51 THR 11 HA -0.00 -0.02 0.35 -0.75 4.39 3.96 2wdl51 THR 11 HB -0.00 0.00 0.10 -0.04 4.32 4.38 2wdl51 THR 11 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 2wdl51 SER 12 H -0.00 0.08 0.18 -0.55 8.46 8.17 2wdl51 SER 12 HA -0.01 0.10 0.36 -0.75 4.49 4.19 2wdl51 SER 12 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.95 2wdl51 SER 12 HB3 -0.00 0.13 0.17 -0.04 3.93 4.19 2wdl51 LYS 13 H -0.01 0.15 0.18 -0.55 8.42 8.19 2wdl51 LYS 13 HA -0.01 0.16 0.42 -0.75 4.32 4.13 2wdl51 LYS 13 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 2wdl51 LYS 13 HB3 -0.01 0.05 0.08 -0.04 1.79 1.86 2wdl51 LYS 13 HG2 -0.01 0.07 0.07 -0.04 1.46 1.56 2wdl51 LYS 13 HG3 -0.01 -0.05 0.14 -0.04 1.46 1.50 2wdl51 LYS 13 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2wdl51 LYS 13 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2wdl51 LYS 13 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 2wdl51 LYS 13 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2wdl51 ALA 14 H -0.01 0.04 -0.18 -0.55 8.40 7.70 2wdl51 ALA 14 HA -0.02 0.10 0.33 -0.75 4.34 4.00 2wdl51 ALA 14 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2wdl51 ARG 15 H -0.01 0.06 -0.12 -0.55 8.46 7.84 2wdl51 ARG 15 HA -0.01 0.03 0.25 -0.75 4.34 3.86 2wdl51 ARG 15 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.89 2wdl51 ARG 15 HB3 -0.01 0.04 -0.05 -0.04 1.80 1.75 2wdl51 ARG 15 HG2 0.00 0.04 -0.03 -0.04 1.67 1.64 2wdl51 ARG 15 HG3 -0.00 0.00 0.05 -0.04 1.67 1.68 2wdl51 ARG 15 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2wdl51 ARG 15 HD3 0.01 0.03 -0.00 -0.04 3.22 3.21 2wdl51 ARG 16 H -0.02 0.38 -0.73 -0.55 8.46 7.54 2wdl51 ARG 16 HA -0.02 0.02 0.41 -0.75 4.34 3.99 2wdl51 ARG 16 HB2 -0.02 0.00 0.04 -0.04 1.90 1.88 2wdl51 ARG 16 HB3 -0.02 0.15 0.20 -0.04 1.80 2.08 2wdl51 ARG 16 HG2 -0.05 0.00 -0.27 -0.04 1.67 1.32 2wdl51 ARG 16 HG3 -0.05 -0.04 -0.11 -0.04 1.67 1.43 2wdl51 ARG 16 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2wdl51 ARG 16 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2wdl51 ASP 17 H -0.04 0.54 0.13 -0.55 8.40 8.49 2wdl51 ASP 17 HA -0.08 0.04 0.47 -0.75 4.63 4.31 2wdl51 ASP 17 HB2 -0.04 0.05 0.14 -0.04 2.71 2.83 2wdl51 ASP 17 HB3 -0.05 -0.01 0.02 -0.04 2.70 2.62 2wdl51 ALA 18 H -0.04 0.64 -0.11 -0.55 8.40 8.35 2wdl51 ALA 18 HA -0.05 0.01 0.31 -0.75 4.34 3.86 2wdl51 ALA 18 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.33 2wdl51 ARG 19 H -0.04 0.44 -0.56 -0.55 8.46 7.75 2wdl51 ARG 19 HA 0.03 0.01 0.50 -0.75 4.34 4.12 2wdl51 ARG 19 HB2 0.02 -0.07 0.13 -0.04 1.90 1.93 2wdl51 ARG 19 HB3 -0.02 0.30 0.24 -0.04 1.80 2.27 2wdl51 ARG 19 HG2 0.00 0.02 -0.13 -0.04 1.67 1.52 2wdl51 ARG 19 HG3 0.12 -0.06 -0.05 -0.04 1.67 1.64 2wdl51 ARG 19 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.21 2wdl51 ARG 19 HD3 0.06 -0.04 0.02 -0.04 3.22 3.22 2wdl51 ARG 20 H -0.12 0.34 -0.21 -0.55 8.46 7.93 2wdl51 ARG 20 HA -0.50 0.04 0.44 -0.75 4.34 3.57 2wdl51 ARG 20 HB2 -0.18 0.10 0.12 -0.04 1.90 1.90 2wdl51 ARG 20 HB3 -0.40 -0.07 0.14 -0.04 1.80 1.44 2wdl51 ARG 20 HG2 -0.57 -0.03 -0.00 -0.04 1.67 1.03 2wdl51 ARG 20 HG3 -0.21 0.24 0.10 -0.04 1.67 1.76 2wdl51 ARG 20 HD2 -0.14 -0.03 0.01 -0.04 3.22 3.02 2wdl51 ARG 20 HD3 -0.21 -0.02 0.01 -0.04 3.22 2.95 2wdl51 SER 21 H -0.10 0.33 -0.87 -0.55 8.46 7.28 2wdl51 SER 21 HA -0.11 -0.01 0.35 -0.75 4.49 3.96 2wdl51 SER 21 HB2 -0.19 0.03 0.16 -0.04 3.95 3.90 2wdl51 SER 21 HB3 -0.48 0.04 0.13 -0.04 3.93 3.58 2wdl51 HIS 22 H -0.11 0.23 -0.24 -0.55 8.41 7.75 2wdl51 HIS 22 HA 0.05 0.12 0.52 -0.75 4.63 4.57 2wdl51 HIS 22 HB2 0.04 0.05 0.04 -0.04 3.26 3.35 2wdl51 HIS 22 HB3 0.01 0.00 0.16 -0.04 3.20 3.33 2wdl51 HIS 22 HD2 0.04 0.07 0.06 -0.04 6.97 7.10 2wdl51 HIS 22 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2wdl51 HIS 23 H 0.28 0.65 -0.42 -0.55 8.41 8.38 2wdl51 HIS 23 HA 0.04 0.10 0.50 -0.75 4.63 4.52 2wdl51 HIS 23 HB2 0.00 0.14 0.08 -0.04 3.26 3.44 2wdl51 HIS 23 HB3 0.01 -0.06 0.13 -0.04 3.20 3.24 2wdl51 HIS 23 HD2 0.01 -0.03 0.01 -0.04 6.97 6.92 2wdl51 HIS 23 HE1 0.04 0.07 -0.10 -0.04 7.75 7.71 2wdl51 ALA 24 H 0.09 0.12 -0.48 -0.55 8.40 7.59 2wdl51 ALA 24 HA 0.05 -0.05 0.40 -0.75 4.34 3.98 2wdl51 ALA 24 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 2wdl51 LEU 25 H 0.03 0.04 0.24 -0.55 8.37 8.14 2wdl51 LEU 25 HA 0.02 0.07 0.57 -0.75 4.35 4.25 2wdl51 LEU 25 HB2 0.02 -0.01 0.19 -0.04 1.64 1.80 2wdl51 LEU 25 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 2wdl51 LEU 25 HG 0.01 0.02 0.06 -0.04 1.64 1.69 2wdl51 LEU 25 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2wdl51 LEU 25 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 2wdl51 THR 26 H 0.01 0.11 0.15 -0.55 8.28 8.01 2wdl51 THR 26 HA 0.01 0.20 0.88 -0.75 4.39 4.73 2wdl51 THR 26 HB 0.01 0.05 0.05 -0.04 4.32 4.38 2wdl51 THR 26 HG23 0.01 0.00 -0.06 -0.04 1.22 1.14 2wdl51 PRO 27 HA 0.01 0.07 0.45 -0.51 4.44 4.45 2wdl51 PRO 27 HB2 0.01 0.12 0.00 -0.04 2.28 2.36 2wdl51 PRO 27 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2wdl51 PRO 27 HG2 0.01 0.03 0.04 -0.04 2.03 2.06 2wdl51 PRO 27 HG3 0.01 -0.00 0.06 -0.04 2.03 2.06 2wdl51 PRO 27 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2wdl51 PRO 27 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 2wdl51 PRO 28 HA 0.01 0.01 0.42 -0.51 4.44 4.37 2wdl51 PRO 28 HB2 0.00 0.09 -0.05 -0.04 2.28 2.28 2wdl51 PRO 28 HB3 0.00 -0.00 0.12 -0.04 2.02 2.09 2wdl51 PRO 28 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2wdl51 PRO 28 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 2wdl51 PRO 28 HD2 0.00 0.04 0.19 -0.04 3.68 3.88 2wdl51 PRO 28 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 2wdl51 THR 29 H 0.01 0.08 0.19 -0.55 8.28 8.01 2wdl51 THR 29 HA 0.01 0.10 0.65 -0.75 4.39 4.39 2wdl51 THR 29 HB 0.02 -0.00 0.09 -0.04 4.32 4.39 2wdl51 THR 29 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 2wdl51 LEU 30 H 0.01 0.18 0.21 -0.55 8.37 8.23 2wdl51 LEU 30 HA 0.01 0.16 0.98 -0.75 4.35 4.75 2wdl51 LEU 30 HB2 0.00 -0.07 -0.03 -0.04 1.64 1.49 2wdl51 LEU 30 HB3 -0.00 0.16 -0.03 -0.04 1.64 1.73 2wdl51 LEU 30 HG 0.00 -0.09 -0.85 -0.04 1.64 0.66 2wdl51 LEU 30 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2wdl51 LEU 30 HD23 -0.00 0.09 -0.16 -0.04 0.89 0.77 2wdl51 VAL 31 H -0.01 0.76 0.23 -0.55 8.24 8.68 2wdl51 VAL 31 HA -0.00 0.09 0.75 -0.75 4.13 4.22 2wdl51 VAL 31 HB -0.01 -0.04 0.02 -0.04 2.12 2.04 2wdl51 VAL 31 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.61 2wdl51 VAL 31 HG23 -0.03 0.01 -0.36 -0.04 0.95 0.53 2wdl51 PRO 32 HA -0.01 0.39 0.58 -0.51 4.44 4.89 2wdl51 PRO 32 HB2 -0.00 -0.12 0.12 -0.04 2.28 2.24 2wdl51 PRO 32 HB3 -0.00 0.12 0.13 -0.04 2.02 2.23 2wdl51 PRO 32 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.03 2wdl51 PRO 32 HG3 -0.00 0.07 0.01 -0.04 2.03 2.06 2wdl51 PRO 32 HD2 -0.00 0.05 0.11 -0.04 3.68 3.79 2wdl51 PRO 32 HD3 -0.00 0.11 0.16 -0.04 3.65 3.87 2wdl51 CYS 33 H -0.01 0.19 -0.08 -0.55 8.50 8.06 2wdl51 CYS 33 HA -0.03 0.04 0.27 -0.75 4.58 4.11 2wdl51 CYS 33 HB2 -0.04 0.11 -0.36 -0.04 2.97 2.63 2wdl51 CYS 33 HB3 -0.02 -0.02 -0.46 -0.04 2.97 2.43 2wdl51 PRO 34 HA 0.04 0.03 0.36 -0.51 4.44 4.36 2wdl51 PRO 34 HB2 0.12 -0.12 0.13 -0.04 2.28 2.37 2wdl51 PRO 34 HB3 0.12 0.02 0.08 -0.04 2.02 2.19 2wdl51 PRO 34 HG2 0.23 0.03 0.06 -0.04 2.03 2.31 2wdl51 PRO 34 HG3 0.10 0.03 0.06 -0.04 2.03 2.18 2wdl51 PRO 34 HD2 -0.00 0.14 0.07 -0.04 3.68 3.84 2wdl51 PRO 34 HD3 0.01 0.12 0.03 -0.04 3.65 3.77 2wdl51 GLU 35 H 0.05 0.12 -0.08 -0.55 8.60 8.15 2wdl51 GLU 35 HA 0.02 0.07 0.65 -0.75 4.29 4.28 2wdl51 GLU 35 HB2 0.03 0.05 0.16 -0.04 2.09 2.29 2wdl51 GLU 35 HB3 0.02 -0.02 0.03 -0.04 1.99 1.97 2wdl51 GLU 35 HG2 0.06 -0.04 -0.04 -0.04 2.34 2.28 2wdl51 GLU 35 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 2wdl51 CYS 36 H 0.01 0.18 0.10 -0.55 8.50 8.24 2wdl51 CYS 36 HA -0.00 -0.05 0.34 -0.75 4.58 4.12 2wdl51 CYS 36 HB2 -0.02 0.38 0.08 -0.04 2.97 3.37 2wdl51 CYS 36 HB3 -0.02 -0.24 -0.04 -0.04 2.97 2.63 2wdl51 LYS 37 H -0.01 0.12 0.16 -0.55 8.42 8.15 2wdl51 LYS 37 HA -0.00 0.16 0.64 -0.75 4.32 4.37 2wdl51 LYS 37 HB2 -0.00 0.04 0.12 -0.04 1.87 1.98 2wdl51 LYS 37 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.80 2wdl51 LYS 37 HG2 -0.01 -0.09 0.01 -0.04 1.46 1.34 2wdl51 LYS 37 HG3 -0.01 0.06 -0.42 -0.04 1.46 1.05 2wdl51 LYS 37 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 2wdl51 LYS 37 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2wdl51 LYS 37 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2wdl51 LYS 37 HE3 -0.01 0.02 -0.10 -0.04 2.99 2.86 2wdl51 ALA 38 H -0.01 -0.24 -0.22 -0.55 8.40 7.38 2wdl51 ALA 38 HA -0.02 -0.04 0.20 -0.75 4.34 3.74 2wdl51 ALA 38 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.27 2wdl51 MET 39 H -0.02 0.00 -0.01 -0.55 8.47 7.89 2wdl51 MET 39 HA -0.02 0.50 0.99 -0.75 4.52 5.24 2wdl51 MET 39 HB2 -0.01 -0.14 0.06 -0.04 2.15 2.02 2wdl51 MET 39 HB3 -0.01 -0.01 0.18 -0.04 2.03 2.15 2wdl51 MET 39 HG2 -0.01 0.06 -0.24 -0.04 2.63 2.40 2wdl51 MET 39 HG3 -0.01 -0.10 -0.06 -0.04 2.56 2.36 2wdl51 MET 39 HE3 -0.00 -0.04 -0.10 -0.04 2.10 1.92 2wdl51 LYS 40 H -0.04 0.18 -0.11 -0.55 8.42 7.90 2wdl51 LYS 40 HA -0.04 -0.01 0.39 -0.75 4.32 3.91 2wdl51 LYS 40 HB2 -0.08 0.04 -0.16 -0.04 1.87 1.63 2wdl51 LYS 40 HB3 -0.07 0.04 -0.00 -0.04 1.79 1.71 2wdl51 LYS 40 HG2 -0.07 -0.10 -0.11 -0.04 1.46 1.14 2wdl51 LYS 40 HG3 -0.08 0.04 -0.08 -0.04 1.46 1.30 2wdl51 LYS 40 HD2 -0.21 0.07 -0.22 -0.04 1.69 1.29 2wdl51 LYS 40 HD3 -0.14 -0.06 -0.73 -0.04 1.68 0.70 2wdl51 LYS 40 HE2 -0.14 0.04 -0.09 -0.04 2.99 2.75 2wdl51 LYS 40 HE3 -0.20 -0.02 0.04 -0.04 2.99 2.77 2wdl51 PRO 41 HA 0.00 0.16 0.79 -0.51 4.44 4.88 2wdl51 PRO 41 HB2 0.02 0.07 0.09 -0.04 2.28 2.42 2wdl51 PRO 41 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 2wdl51 PRO 41 HG2 -0.00 0.02 0.02 -0.04 2.03 2.02 2wdl51 PRO 41 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 2wdl51 PRO 41 HD2 -0.03 0.01 0.22 -0.04 3.68 3.83 2wdl51 PRO 41 HD3 -0.02 0.15 0.13 -0.04 3.65 3.87 2wdl51 PRO 42 HA -0.06 -0.00 0.33 -0.51 4.44 4.20 2wdl51 PRO 42 HB2 0.24 -0.01 -0.04 -0.04 2.28 2.43 2wdl51 PRO 42 HB3 0.04 0.02 -0.00 -0.04 2.02 2.03 2wdl51 PRO 42 HG2 0.18 0.03 -0.04 -0.04 2.03 2.16 2wdl51 PRO 42 HG3 0.11 0.01 -0.04 -0.04 2.03 2.07 2wdl51 PRO 42 HD2 0.04 0.25 0.15 -0.04 3.68 4.07 2wdl51 PRO 42 HD3 0.03 0.07 -0.09 -0.04 3.65 3.62 2wdl51 HIS 43 H -0.30 0.07 0.12 -0.55 8.41 7.76 2wdl51 HIS 43 HA 0.07 -0.01 0.33 -0.75 4.63 4.27 2wdl51 HIS 43 HB2 0.02 0.20 0.02 -0.04 3.26 3.47 2wdl51 HIS 43 HB3 0.04 -0.03 0.18 -0.04 3.20 3.35 2wdl51 HIS 43 HD2 0.05 -0.00 0.02 -0.04 6.97 6.99 2wdl51 HIS 43 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2wdl51 THR 44 H -0.07 0.08 -0.12 -0.55 8.28 7.62 2wdl51 THR 44 HA 0.02 0.15 0.82 -0.75 4.39 4.62 2wdl51 THR 44 HB -0.06 -0.14 0.24 -0.04 4.32 4.32 2wdl51 THR 44 HG23 0.01 0.01 0.04 -0.04 1.22 1.23 2wdl51 VAL 45 H -0.10 0.47 0.28 -0.55 8.24 8.35 2wdl51 VAL 45 HA -0.43 0.21 0.64 -0.75 4.13 3.80 2wdl51 VAL 45 HB -0.07 -0.06 -0.12 -0.04 2.12 1.82 2wdl51 VAL 45 HG13 -0.15 0.01 -0.02 -0.04 0.97 0.76 2wdl51 VAL 45 HG23 -0.02 0.01 -0.36 -0.04 0.95 0.54 2wdl51 CYS 46 H -0.14 0.27 0.12 -0.55 8.50 8.20 2wdl51 CYS 46 HA -0.06 0.13 0.33 -0.75 4.58 4.23 2wdl51 CYS 46 HB2 -0.07 0.25 -0.06 -0.04 2.97 3.06 2wdl51 CYS 46 HB3 -0.07 -0.08 -0.08 -0.04 2.97 2.70 2wdl51 PRO 47 HA -0.02 -0.00 0.30 -0.51 4.44 4.21 2wdl51 PRO 47 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 2wdl51 PRO 47 HB3 -0.01 0.04 0.19 -0.04 2.02 2.20 2wdl51 PRO 47 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 2wdl51 PRO 47 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 2wdl51 PRO 47 HD2 -0.03 0.19 0.24 -0.04 3.68 4.04 2wdl51 PRO 47 HD3 -0.03 0.13 0.14 -0.04 3.65 3.86 2wdl51 GLU 48 H -0.04 0.94 0.75 -0.55 8.60 9.71 2wdl51 GLU 48 HA -0.02 0.18 0.72 -0.75 4.29 4.42 2wdl51 GLU 48 HB2 -0.03 -0.48 0.32 -0.04 2.09 1.86 2wdl51 GLU 48 HB3 -0.02 0.03 0.17 -0.04 1.99 2.14 2wdl51 GLU 48 HG2 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2wdl51 GLU 48 HG3 -0.02 0.26 -0.62 -0.04 2.34 1.92 2wdl51 CYS 49 H -0.03 0.12 0.17 -0.55 8.50 8.22 2wdl51 CYS 49 HA -0.01 0.01 0.27 -0.75 4.58 4.09 2wdl51 CYS 49 HB2 -0.03 -0.07 0.10 -0.04 2.97 2.92 2wdl51 CYS 49 HB3 -0.02 0.14 0.20 -0.04 2.97 3.25 2wdl51 GLY 50 H -0.05 0.06 -0.83 -0.55 8.43 7.07 2wdl51 GLY 50 HA2 -0.06 -0.11 0.30 -0.51 4.01 3.63 2wdl51 GLY 50 HA3 -0.02 0.08 0.32 -0.51 4.01 3.87 2wdl51 TYR 51 H -0.00 0.23 0.31 -0.55 8.29 8.28 2wdl51 TYR 51 HA -0.28 0.11 0.56 -0.75 4.56 4.20 2wdl51 TYR 51 HB2 -0.27 -0.10 -0.10 -0.04 3.06 2.55 2wdl51 TYR 51 HB3 -0.73 0.03 0.09 -0.04 2.98 2.33 2wdl51 TYR 51 HD2 -0.50 -0.09 0.05 -0.04 7.15 6.57 2wdl51 TYR 51 HE2 0.03 -0.04 0.00 -0.04 6.85 6.80 2wdl51 TYR 52 H -1.47 0.20 0.14 -0.55 8.29 6.60 2wdl51 TYR 52 HA 0.05 0.09 0.67 -0.75 4.56 4.62 2wdl51 TYR 52 HB2 0.01 0.04 0.05 -0.04 3.06 3.12 2wdl51 TYR 52 HB3 0.04 0.02 0.11 -0.04 2.98 3.11 2wdl51 TYR 52 HD2 0.03 0.02 0.07 -0.04 7.15 7.22 2wdl51 TYR 52 HE2 -0.01 0.03 0.05 -0.04 6.85 6.88 2wdl51 ALA 53 H 0.06 0.21 0.20 -0.55 8.40 8.32 2wdl51 ALA 53 HA 0.03 0.03 0.30 -0.75 4.34 3.94 2wdl51 ALA 53 HB3 0.05 0.04 0.02 -0.04 1.41 1.47 2wdl51 GLY 54 H -0.02 0.14 -0.86 -0.55 8.43 7.14 2wdl51 GLY 54 HA2 -0.07 0.14 0.48 -0.51 4.01 4.06 2wdl51 GLY 54 HA3 0.01 -0.06 0.10 -0.51 4.01 3.55 2wdl51 ARG 55 H 0.02 0.07 0.08 -0.55 8.46 8.08 2wdl51 ARG 55 HA 0.00 0.10 0.41 -0.75 4.34 4.10 2wdl51 ARG 55 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 2wdl51 ARG 55 HB3 0.02 0.01 -0.06 -0.04 1.80 1.72 2wdl51 ARG 55 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2wdl51 ARG 55 HG3 0.00 -0.05 0.12 -0.04 1.67 1.70 2wdl51 ARG 55 HD2 0.00 0.01 -0.01 -0.04 3.22 3.19 2wdl51 ARG 55 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2wdl51 LYS 56 H 0.00 0.22 0.17 -0.55 8.42 8.26 2wdl51 LYS 56 HA -0.01 0.01 0.19 -0.75 4.32 3.77 2wdl51 LYS 56 HB2 -0.02 -0.15 0.14 -0.04 1.87 1.80 2wdl51 LYS 56 HB3 -0.01 0.51 0.61 -0.04 1.79 2.86 2wdl51 LYS 56 HG2 -0.01 -0.01 -0.58 -0.04 1.46 0.82 2wdl51 LYS 56 HG3 -0.01 0.16 -0.17 -0.04 1.46 1.39 2wdl51 LYS 56 HD2 -0.00 0.23 -0.62 -0.04 1.69 1.27 2wdl51 LYS 56 HD3 -0.00 -0.23 -0.56 -0.04 1.68 0.85 2wdl51 LYS 56 HE2 0.00 -0.15 -0.29 -0.04 2.99 2.51 2wdl51 LYS 56 HE3 0.00 0.03 -0.21 -0.04 2.99 2.77 2wdl51 VAL 57 H -0.01 0.19 -0.00 -0.55 8.24 7.87 2wdl51 VAL 57 HA -0.00 0.08 0.78 -0.75 4.13 4.24 2wdl51 VAL 57 HB -0.01 0.07 0.11 -0.04 2.12 2.25 2wdl51 VAL 57 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.88 2wdl51 VAL 57 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2wdl51 LEU 58 H -0.00 0.20 0.03 -0.55 8.37 8.05 2wdl51 LEU 58 HA 0.00 0.04 0.19 -0.75 4.35 3.84 2wdl51 LEU 58 HB2 0.00 -0.03 -0.00 -0.04 1.64 1.57 2wdl51 LEU 58 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 2wdl51 LEU 58 HG 0.00 0.03 0.02 -0.04 1.64 1.65 2wdl51 LEU 58 HD13 0.00 -0.00 0.08 -0.04 0.93 0.96 2wdl51 LEU 58 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 2wdl51 GLU 59 H 0.00 0.21 0.12 -0.55 8.60 8.39 2wdl51 GLU 59 HA 0.00 0.10 0.65 -0.75 4.29 4.28 2wdl51 GLU 59 HB2 0.00 -0.06 0.04 -0.04 2.09 2.02 2wdl51 GLU 59 HB3 0.00 0.19 -0.17 -0.04 1.99 1.97 2wdl51 GLU 59 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 2wdl51 GLU 59 HG3 0.01 -0.03 -0.12 -0.04 2.34 2.16 2wdl51 VAL 60 H 0.00 0.15 0.03 -0.55 8.24 7.88 2wdl51 VAL 60 HA 0.00 0.09 0.16 -0.75 4.13 3.62 2wdl51 VAL 60 HB 0.00 0.01 0.08 -0.04 2.12 2.17 2wdl51 VAL 60 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2wdl51 VAL 60 HG23 0.00 0.01 0.03 -0.04 0.95 0.95