============================================================================= 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 -80.327 -65.797 2.924 -99.200 -91.000 HIS 21 0.900 -75.961 -94.889 -6.593 -99.200 -91.000 HIS 22 0.900 -70.881 -92.193 -1.000 -99.200 -91.000 HIS 42 0.900 -54.306-101.163 -22.327 -99.200 -91.000 TYR 50 0.840 -44.155-102.945 -22.391 -99.200 -91.000 TYR 51 0.840 -43.184-106.173 -25.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh451 ALA 2 HA 0.01 -0.02 0.15 -0.75 4.34 3.73 2wh451 ALA 2 HB3 0.00 -0.03 0.09 -0.04 1.41 1.44 2wh451 LYS 3 H 0.02 0.24 0.03 -0.55 8.42 8.15 2wh451 LYS 3 HA -0.00 0.00 0.58 -0.75 4.32 4.14 2wh451 LYS 3 HB2 0.01 0.07 -0.32 -0.04 1.87 1.59 2wh451 LYS 3 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 2wh451 LYS 3 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 2wh451 LYS 3 HG3 -0.01 -0.37 0.20 -0.04 1.46 1.24 2wh451 LYS 3 HD2 -0.02 0.08 0.07 -0.04 1.69 1.78 2wh451 LYS 3 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.57 2wh451 LYS 3 HE2 -0.11 -0.07 0.00 -0.04 2.99 2.77 2wh451 LYS 3 HE3 -0.03 0.00 0.20 -0.04 2.99 3.12 2wh451 HIS 4 H 0.09 0.05 0.09 -0.55 8.41 8.09 2wh451 HIS 4 HA 0.00 0.04 0.40 -0.75 4.63 4.32 2wh451 HIS 4 HB2 0.00 -0.05 0.20 -0.04 3.26 3.38 2wh451 HIS 4 HB3 0.00 0.07 0.24 -0.04 3.20 3.47 2wh451 HIS 4 HD2 0.00 0.03 0.01 -0.04 6.97 6.97 2wh451 HIS 4 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2wh451 PRO 5 HA 0.00 0.01 0.36 -0.51 4.44 4.30 2wh451 PRO 5 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 2wh451 PRO 5 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2wh451 PRO 5 HG2 0.03 0.05 -0.00 -0.04 2.03 2.08 2wh451 PRO 5 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 2wh451 PRO 5 HD2 0.12 0.01 0.14 -0.04 3.68 3.91 2wh451 PRO 5 HD3 0.05 0.08 0.17 -0.04 3.65 3.92 2wh451 VAL 6 H 0.01 0.18 0.18 -0.55 8.24 8.06 2wh451 VAL 6 HA 0.02 0.13 0.68 -0.75 4.13 4.21 2wh451 VAL 6 HB 0.02 -0.06 -0.02 -0.04 2.12 2.01 2wh451 VAL 6 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.70 2wh451 VAL 6 HG23 0.03 0.08 -0.16 -0.04 0.95 0.86 2wh451 PRO 7 HA 0.01 -0.02 0.50 -0.51 4.44 4.41 2wh451 PRO 7 HB2 0.01 0.07 0.04 -0.04 2.28 2.35 2wh451 PRO 7 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2wh451 PRO 7 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2wh451 PRO 7 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2wh451 PRO 7 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 2wh451 PRO 7 HD3 0.01 0.13 0.15 -0.04 3.65 3.89 2wh451 LYS 8 H 0.00 0.09 0.25 -0.55 8.42 8.21 2wh451 LYS 8 HA 0.00 0.14 0.51 -0.75 4.32 4.22 2wh451 LYS 8 HB2 0.00 0.04 0.17 -0.04 1.87 2.03 2wh451 LYS 8 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2wh451 LYS 8 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 2wh451 LYS 8 HG3 0.00 -0.00 0.08 -0.04 1.46 1.50 2wh451 LYS 8 HD2 0.00 0.05 0.06 -0.04 1.69 1.77 2wh451 LYS 8 HD3 -0.00 0.00 0.05 -0.04 1.68 1.69 2wh451 LYS 8 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 2wh451 LYS 8 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2wh451 LYS 9 H 0.00 0.07 -0.15 -0.55 8.42 7.79 2wh451 LYS 9 HA 0.00 0.19 0.70 -0.75 4.32 4.46 2wh451 LYS 9 HB2 0.00 -0.06 -0.11 -0.04 1.87 1.65 2wh451 LYS 9 HB3 0.00 0.05 -0.14 -0.04 1.79 1.66 2wh451 LYS 9 HG2 0.00 0.09 -0.58 -0.04 1.46 0.93 2wh451 LYS 9 HG3 0.00 -0.04 -0.12 -0.04 1.46 1.27 2wh451 LYS 9 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 2wh451 LYS 9 HD3 0.00 0.08 0.18 -0.04 1.68 1.90 2wh451 LYS 9 HE2 0.00 0.06 0.02 -0.04 2.99 3.03 2wh451 LYS 9 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 2wh451 LYS 10 H 0.00 0.17 0.07 -0.55 8.42 8.11 2wh451 LYS 10 HA 0.00 0.07 0.46 -0.75 4.32 4.11 2wh451 LYS 10 HB2 0.00 0.04 0.08 -0.04 1.87 1.96 2wh451 LYS 10 HB3 0.00 -0.04 0.15 -0.04 1.79 1.86 2wh451 LYS 10 HG2 0.00 0.03 -0.34 -0.04 1.46 1.11 2wh451 LYS 10 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 2wh451 LYS 10 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 2wh451 LYS 10 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.57 2wh451 LYS 10 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.88 2wh451 LYS 10 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 2wh451 THR 11 H 0.01 0.18 0.20 -0.55 8.28 8.12 2wh451 THR 11 HA 0.00 -0.02 0.34 -0.75 4.39 3.96 2wh451 THR 11 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 2wh451 THR 11 HG23 0.01 0.01 -0.09 -0.04 1.22 1.10 2wh451 SER 12 H 0.00 0.08 0.20 -0.55 8.46 8.19 2wh451 SER 12 HA 0.00 0.15 0.42 -0.75 4.49 4.31 2wh451 SER 12 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 2wh451 SER 12 HB3 0.00 0.14 0.17 -0.04 3.93 4.20 2wh451 LYS 13 H 0.00 0.20 0.19 -0.55 8.42 8.26 2wh451 LYS 13 HA 0.00 0.14 0.38 -0.75 4.32 4.08 2wh451 LYS 13 HB2 -0.00 -0.06 0.14 -0.04 1.87 1.92 2wh451 LYS 13 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 2wh451 LYS 13 HG2 0.00 0.07 0.07 -0.04 1.46 1.56 2wh451 LYS 13 HG3 0.00 -0.02 0.15 -0.04 1.46 1.55 2wh451 LYS 13 HD2 0.00 -0.03 0.06 -0.04 1.69 1.68 2wh451 LYS 13 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 2wh451 LYS 13 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2wh451 LYS 13 HE3 0.00 -0.00 0.05 -0.04 2.99 2.99 2wh451 ALA 14 H -0.00 0.09 -0.13 -0.55 8.40 7.80 2wh451 ALA 14 HA -0.01 0.09 0.35 -0.75 4.34 4.02 2wh451 ALA 14 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2wh451 ARG 15 H -0.00 0.07 -0.32 -0.55 8.46 7.66 2wh451 ARG 15 HA -0.01 0.09 0.49 -0.75 4.34 4.16 2wh451 ARG 15 HB2 -0.00 -0.05 0.07 -0.04 1.90 1.88 2wh451 ARG 15 HB3 -0.00 0.03 0.06 -0.04 1.80 1.84 2wh451 ARG 15 HG2 -0.00 0.03 -0.10 -0.04 1.67 1.56 2wh451 ARG 15 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 2wh451 ARG 15 HD2 0.00 -0.06 -0.00 -0.04 3.22 3.12 2wh451 ARG 15 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 2wh451 ARG 16 H 0.00 0.67 -0.12 -0.55 8.46 8.46 2wh451 ARG 16 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2wh451 ARG 16 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 2wh451 ARG 16 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 2wh451 ARG 16 HG2 0.02 0.02 -0.37 -0.04 1.67 1.30 2wh451 ARG 16 HG3 0.03 -0.03 -0.16 -0.04 1.67 1.47 2wh451 ARG 16 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 2wh451 ARG 16 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 2wh451 ASP 17 H -0.00 0.74 -0.03 -0.55 8.40 8.56 2wh451 ASP 17 HA 0.01 0.06 0.46 -0.75 4.63 4.41 2wh451 ASP 17 HB2 -0.01 0.07 0.08 -0.04 2.71 2.81 2wh451 ASP 17 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 2wh451 ALA 18 H -0.02 0.41 -0.19 -0.55 8.40 8.04 2wh451 ALA 18 HA -0.07 0.01 0.40 -0.75 4.34 3.93 2wh451 ALA 18 HB3 -0.04 0.03 0.12 -0.04 1.41 1.49 2wh451 ARG 19 H -0.03 0.40 -0.36 -0.55 8.46 7.91 2wh451 ARG 19 HA -0.06 0.01 0.41 -0.75 4.34 3.95 2wh451 ARG 19 HB2 -0.01 -0.07 0.11 -0.04 1.90 1.89 2wh451 ARG 19 HB3 -0.00 0.19 0.18 -0.04 1.80 2.13 2wh451 ARG 19 HG2 0.05 0.06 -0.13 -0.04 1.67 1.61 2wh451 ARG 19 HG3 -0.01 -0.04 -0.18 -0.04 1.67 1.40 2wh451 ARG 19 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 2wh451 ARG 19 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 2wh451 ARG 20 H -0.06 0.26 -0.48 -0.55 8.46 7.62 2wh451 ARG 20 HA -0.69 0.08 0.44 -0.75 4.34 3.41 2wh451 ARG 20 HB2 0.02 0.16 0.13 -0.04 1.90 2.17 2wh451 ARG 20 HB3 0.28 -0.08 0.09 -0.04 1.80 2.05 2wh451 ARG 20 HG2 0.31 -0.04 -0.00 -0.04 1.67 1.90 2wh451 ARG 20 HG3 0.08 0.25 0.09 -0.04 1.67 2.04 2wh451 ARG 20 HD2 0.05 -0.04 0.01 -0.04 3.22 3.20 2wh451 ARG 20 HD3 0.11 -0.03 -0.01 -0.04 3.22 3.25 2wh451 SER 21 H -0.21 0.42 -0.33 -0.55 8.46 7.80 2wh451 SER 21 HA -0.14 -0.02 0.31 -0.75 4.49 3.89 2wh451 SER 21 HB2 -0.23 -0.07 0.09 -0.04 3.95 3.70 2wh451 SER 21 HB3 -0.21 0.04 0.18 -0.04 3.93 3.90 2wh451 HIS 22 H -0.36 0.22 -0.43 -0.55 8.41 7.29 2wh451 HIS 22 HA -0.04 0.16 0.80 -0.75 4.63 4.79 2wh451 HIS 22 HB2 -0.12 0.04 0.05 -0.04 3.26 3.20 2wh451 HIS 22 HB3 -0.04 -0.01 0.17 -0.04 3.20 3.29 2wh451 HIS 22 HD2 -0.07 0.05 0.02 -0.04 6.97 6.92 2wh451 HIS 22 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 2wh451 HIS 23 H -0.07 0.69 -0.17 -0.55 8.41 8.31 2wh451 HIS 23 HA 0.04 0.12 0.65 -0.75 4.63 4.68 2wh451 HIS 23 HB2 0.01 0.05 0.06 -0.04 3.26 3.34 2wh451 HIS 23 HB3 0.01 -0.09 0.05 -0.04 3.20 3.13 2wh451 HIS 23 HD2 0.04 0.06 -0.09 -0.04 6.97 6.92 2wh451 HIS 23 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.61 2wh451 ALA 24 H 0.06 0.14 -0.17 -0.55 8.40 7.89 2wh451 ALA 24 HA 0.05 -0.08 0.35 -0.75 4.34 3.90 2wh451 ALA 24 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 2wh451 LEU 25 H 0.03 -0.01 0.19 -0.55 8.37 8.03 2wh451 LEU 25 HA 0.03 0.14 0.60 -0.75 4.35 4.37 2wh451 LEU 25 HB2 0.02 -0.06 0.16 -0.04 1.64 1.72 2wh451 LEU 25 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 2wh451 LEU 25 HG 0.02 0.05 0.06 -0.04 1.64 1.72 2wh451 LEU 25 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2wh451 LEU 25 HD23 0.02 -0.02 0.08 -0.04 0.89 0.93 2wh451 THR 26 H 0.02 0.13 0.16 -0.55 8.28 8.04 2wh451 THR 26 HA 0.02 0.22 0.96 -0.75 4.39 4.84 2wh451 THR 26 HB 0.01 0.04 0.01 -0.04 4.32 4.35 2wh451 THR 26 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2wh451 PRO 27 HA 0.01 0.07 0.40 -0.51 4.44 4.40 2wh451 PRO 27 HB2 0.01 0.12 -0.01 -0.04 2.28 2.36 2wh451 PRO 27 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2wh451 PRO 27 HG2 0.01 0.03 0.04 -0.04 2.03 2.06 2wh451 PRO 27 HG3 0.01 -0.00 0.06 -0.04 2.03 2.06 2wh451 PRO 27 HD2 0.01 0.06 0.17 -0.04 3.68 3.89 2wh451 PRO 27 HD3 0.01 0.15 0.20 -0.04 3.65 3.98 2wh451 PRO 28 HA 0.01 0.03 0.46 -0.51 4.44 4.43 2wh451 PRO 28 HB2 0.01 0.07 -0.06 -0.04 2.28 2.26 2wh451 PRO 28 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 2wh451 PRO 28 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 2wh451 PRO 28 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2wh451 PRO 28 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 2wh451 PRO 28 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 2wh451 THR 29 H 0.02 0.10 0.18 -0.55 8.28 8.03 2wh451 THR 29 HA 0.01 0.10 0.74 -0.75 4.39 4.50 2wh451 THR 29 HB 0.02 0.01 0.06 -0.04 4.32 4.37 2wh451 THR 29 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2wh451 LEU 30 H 0.01 0.18 0.19 -0.55 8.37 8.20 2wh451 LEU 30 HA 0.01 0.24 1.00 -0.75 4.35 4.85 2wh451 LEU 30 HB2 0.01 -0.07 -0.07 -0.04 1.64 1.47 2wh451 LEU 30 HB3 0.00 0.04 -0.12 -0.04 1.64 1.52 2wh451 LEU 30 HG 0.01 -0.07 -0.74 -0.04 1.64 0.79 2wh451 LEU 30 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 2wh451 LEU 30 HD23 0.01 0.03 -0.33 -0.04 0.89 0.57 2wh451 VAL 31 H -0.00 0.87 0.31 -0.55 8.24 8.86 2wh451 VAL 31 HA -0.01 0.13 0.86 -0.75 4.13 4.36 2wh451 VAL 31 HB -0.02 0.06 0.11 -0.04 2.12 2.22 2wh451 VAL 31 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.67 2wh451 VAL 31 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2wh451 PRO 32 HA -0.02 0.49 0.74 -0.51 4.44 5.14 2wh451 PRO 32 HB2 -0.02 -0.04 0.00 -0.04 2.28 2.18 2wh451 PRO 32 HB3 -0.01 0.08 0.15 -0.04 2.02 2.19 2wh451 PRO 32 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 2wh451 PRO 32 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 2wh451 PRO 32 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 2wh451 PRO 32 HD3 -0.01 0.12 0.26 -0.04 3.65 3.97 2wh451 CYS 33 H -0.02 0.50 0.15 -0.55 8.50 8.58 2wh451 CYS 33 HA -0.06 0.11 0.59 -0.75 4.58 4.46 2wh451 CYS 33 HB2 -0.03 -0.02 -0.04 -0.04 2.97 2.84 2wh451 CYS 33 HB3 -0.02 0.09 0.05 -0.04 2.97 3.04 2wh451 PRO 34 HA -0.03 0.13 0.52 -0.51 4.44 4.55 2wh451 PRO 34 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 2wh451 PRO 34 HB3 -0.04 0.01 0.11 -0.04 2.02 2.06 2wh451 PRO 34 HG2 -0.06 0.01 0.08 -0.04 2.03 2.02 2wh451 PRO 34 HG3 -0.06 0.09 0.03 -0.04 2.03 2.05 2wh451 PRO 34 HD2 -0.11 0.08 0.21 -0.04 3.68 3.82 2wh451 PRO 34 HD3 -0.08 0.27 0.25 -0.04 3.65 4.04 2wh451 GLU 35 H -0.02 0.10 -0.29 -0.55 8.60 7.83 2wh451 GLU 35 HA 0.00 0.23 0.86 -0.75 4.29 4.62 2wh451 GLU 35 HB2 0.00 0.07 0.09 -0.04 2.09 2.22 2wh451 GLU 35 HB3 0.01 -0.06 0.20 -0.04 1.99 2.09 2wh451 GLU 35 HG2 0.05 -0.02 -0.19 -0.04 2.34 2.14 2wh451 GLU 35 HG3 0.05 0.05 -0.07 -0.04 2.34 2.34 2wh451 CYS 36 H -0.01 0.52 -0.37 -0.55 8.50 8.09 2wh451 CYS 36 HA -0.01 0.04 0.31 -0.75 4.58 4.17 2wh451 CYS 36 HB2 -0.00 -0.13 0.13 -0.04 2.97 2.92 2wh451 CYS 36 HB3 -0.00 0.28 0.40 -0.04 2.97 3.60 2wh451 LYS 37 H -0.01 0.13 0.14 -0.55 8.42 8.13 2wh451 LYS 37 HA -0.01 0.13 0.41 -0.75 4.32 4.10 2wh451 LYS 37 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 2wh451 LYS 37 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.87 2wh451 LYS 37 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.41 2wh451 LYS 37 HG3 -0.00 0.02 -0.23 -0.04 1.46 1.20 2wh451 LYS 37 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 2wh451 LYS 37 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2wh451 LYS 37 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2wh451 LYS 37 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 2wh451 ALA 38 H -0.01 -0.08 -0.48 -0.55 8.40 7.28 2wh451 ALA 38 HA -0.01 -0.02 0.27 -0.75 4.34 3.83 2wh451 ALA 38 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.29 2wh451 MET 39 H -0.01 0.07 0.06 -0.55 8.47 8.05 2wh451 MET 39 HA -0.01 0.40 0.91 -0.75 4.52 5.07 2wh451 MET 39 HB2 -0.00 -0.09 0.15 -0.04 2.15 2.17 2wh451 MET 39 HB3 -0.00 0.03 -0.01 -0.04 2.03 2.01 2wh451 MET 39 HG2 -0.00 -0.05 -0.14 -0.04 2.63 2.39 2wh451 MET 39 HG3 -0.00 -0.04 -0.06 -0.04 2.56 2.42 2wh451 MET 39 HE3 -0.00 -0.01 -0.11 -0.04 2.10 1.94 2wh451 LYS 40 H -0.02 0.50 0.12 -0.55 8.42 8.47 2wh451 LYS 40 HA -0.00 0.11 0.58 -0.75 4.32 4.25 2wh451 LYS 40 HB2 -0.03 0.03 -0.12 -0.04 1.87 1.71 2wh451 LYS 40 HB3 -0.02 0.09 -0.24 -0.04 1.79 1.59 2wh451 LYS 40 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.25 2wh451 LYS 40 HG3 -0.02 -0.12 -0.21 -0.04 1.46 1.07 2wh451 LYS 40 HD2 -0.08 -0.05 -0.07 -0.04 1.69 1.45 2wh451 LYS 40 HD3 -0.06 0.27 -0.07 -0.04 1.68 1.78 2wh451 LYS 40 HE2 -0.08 0.18 0.02 -0.04 2.99 3.06 2wh451 LYS 40 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 2wh451 PRO 41 HA 0.02 0.27 0.75 -0.51 4.44 4.97 2wh451 PRO 41 HB2 0.04 -0.01 0.09 -0.04 2.28 2.36 2wh451 PRO 41 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2wh451 PRO 41 HG2 0.02 -0.01 0.02 -0.04 2.03 2.03 2wh451 PRO 41 HG3 0.01 0.07 -0.07 -0.04 2.03 2.01 2wh451 PRO 41 HD2 0.02 0.06 0.08 -0.04 3.68 3.80 2wh451 PRO 41 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 2wh451 PRO 42 HA -0.04 -0.07 0.32 -0.51 4.44 4.13 2wh451 PRO 42 HB2 0.29 0.01 -0.07 -0.04 2.28 2.47 2wh451 PRO 42 HB3 0.01 0.01 0.03 -0.04 2.02 2.04 2wh451 PRO 42 HG2 0.13 0.02 -0.01 -0.04 2.03 2.13 2wh451 PRO 42 HG3 0.08 0.02 -0.06 -0.04 2.03 2.03 2wh451 PRO 42 HD2 0.04 0.35 0.27 -0.04 3.68 4.29 2wh451 PRO 42 HD3 0.02 0.08 0.04 -0.04 3.65 3.75 2wh451 HIS 43 H -0.19 0.08 0.16 -0.55 8.41 7.91 2wh451 HIS 43 HA 0.07 -0.04 0.33 -0.75 4.63 4.24 2wh451 HIS 43 HB2 0.03 0.32 0.27 -0.04 3.26 3.84 2wh451 HIS 43 HB3 0.04 -0.06 0.22 -0.04 3.20 3.35 2wh451 HIS 43 HD2 0.04 -0.01 0.01 -0.04 6.97 6.97 2wh451 HIS 43 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.66 2wh451 THR 44 H 0.05 0.16 0.02 -0.55 8.28 7.96 2wh451 THR 44 HA 0.11 0.10 0.78 -0.75 4.39 4.64 2wh451 THR 44 HB 0.06 -0.06 0.09 -0.04 4.32 4.36 2wh451 THR 44 HG23 0.07 0.04 -0.29 -0.04 1.22 1.00 2wh451 VAL 45 H 0.10 0.15 0.16 -0.55 8.24 8.11 2wh451 VAL 45 HA 0.17 0.20 0.78 -0.75 4.13 4.53 2wh451 VAL 45 HB 0.08 -0.06 0.05 -0.04 2.12 2.15 2wh451 VAL 45 HG13 0.17 0.08 -0.03 -0.04 0.97 1.15 2wh451 VAL 45 HG23 0.14 -0.01 -0.01 -0.04 0.95 1.02 2wh451 CYS 46 H 0.03 0.26 0.06 -0.55 8.50 8.30 2wh451 CYS 46 HA 0.02 0.31 1.02 -0.75 4.58 5.18 2wh451 CYS 46 HB2 0.01 0.09 -0.26 -0.04 2.97 2.77 2wh451 CYS 46 HB3 -0.00 -0.07 -0.08 -0.04 2.97 2.77 2wh451 PRO 47 HA 0.01 -0.04 0.31 -0.51 4.44 4.21 2wh451 PRO 47 HB2 0.01 0.03 0.24 -0.04 2.28 2.52 2wh451 PRO 47 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 2wh451 PRO 47 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 2wh451 PRO 47 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2wh451 PRO 47 HD2 0.01 0.17 0.23 -0.04 3.68 4.05 2wh451 PRO 47 HD3 0.02 0.16 0.15 -0.04 3.65 3.93 2wh451 GLU 48 H 0.01 0.36 0.38 -0.55 8.60 8.81 2wh451 GLU 48 HA 0.01 0.10 0.53 -0.75 4.29 4.18 2wh451 GLU 48 HB2 0.00 -0.01 0.07 -0.04 2.09 2.10 2wh451 GLU 48 HB3 0.00 0.00 0.16 -0.04 1.99 2.12 2wh451 GLU 48 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 2wh451 GLU 48 HG3 0.00 0.38 0.20 -0.04 2.34 2.88 2wh451 CYS 49 H -0.00 0.16 0.08 -0.55 8.50 8.19 2wh451 CYS 49 HA 0.01 0.10 0.31 -0.75 4.58 4.24 2wh451 CYS 49 HB2 -0.01 -0.06 0.10 -0.04 2.97 2.96 2wh451 CYS 49 HB3 -0.00 0.12 -0.07 -0.04 2.97 2.98 2wh451 GLY 50 H 0.02 0.61 -0.97 -0.55 8.43 7.55 2wh451 GLY 50 HA2 0.05 -0.09 0.25 -0.51 4.01 3.71 2wh451 GLY 50 HA3 0.04 0.02 0.27 -0.51 4.01 3.84 2wh451 TYR 51 H 0.07 0.25 0.11 -0.55 8.29 8.16 2wh451 TYR 51 HA -0.08 0.06 0.41 -0.75 4.56 4.20 2wh451 TYR 51 HB2 -0.15 0.06 -0.56 -0.04 3.06 2.37 2wh451 TYR 51 HB3 -0.33 -0.01 -0.18 -0.04 2.98 2.42 2wh451 TYR 51 HD2 -0.89 0.01 0.12 -0.04 7.15 6.35 2wh451 TYR 51 HE2 -0.06 -0.03 -0.12 -0.04 6.85 6.60 2wh451 TYR 52 H -0.52 0.24 0.13 -0.55 8.29 7.58 2wh451 TYR 52 HA 0.07 0.09 0.70 -0.75 4.56 4.67 2wh451 TYR 52 HB2 0.06 0.02 0.03 -0.04 3.06 3.12 2wh451 TYR 52 HB3 0.05 0.03 0.04 -0.04 2.98 3.06 2wh451 TYR 52 HD2 0.05 0.01 -0.05 -0.04 7.15 7.11 2wh451 TYR 52 HE2 0.00 0.02 0.02 -0.04 6.85 6.86 2wh451 ALA 53 H 0.07 0.15 0.11 -0.55 8.40 8.18 2wh451 ALA 53 HA 0.00 0.02 0.31 -0.75 4.34 3.91 2wh451 ALA 53 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 2wh451 GLY 54 H -0.07 0.08 -0.51 -0.55 8.43 7.39 2wh451 GLY 54 HA2 -0.26 0.20 0.80 -0.51 4.01 4.25 2wh451 GLY 54 HA3 -0.25 0.02 0.03 -0.51 4.01 3.30 2wh451 ARG 55 H -0.16 0.12 0.07 -0.55 8.46 7.93 2wh451 ARG 55 HA -0.04 0.14 0.60 -0.75 4.34 4.28 2wh451 ARG 55 HB2 -0.08 -0.01 0.04 -0.04 1.90 1.81 2wh451 ARG 55 HB3 -0.06 0.00 -0.02 -0.04 1.80 1.69 2wh451 ARG 55 HG2 -0.03 -0.00 0.01 -0.04 1.67 1.60 2wh451 ARG 55 HG3 -0.02 -0.07 0.14 -0.04 1.67 1.67 2wh451 ARG 55 HD2 -0.03 0.03 0.02 -0.04 3.22 3.20 2wh451 ARG 55 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.11 2wh451 LYS 56 H -0.01 0.29 0.17 -0.55 8.42 8.31 2wh451 LYS 56 HA 0.01 0.01 0.23 -0.75 4.32 3.81 2wh451 LYS 56 HB2 0.02 -0.23 0.20 -0.04 1.87 1.81 2wh451 LYS 56 HB3 0.03 0.33 0.23 -0.04 1.79 2.33 2wh451 LYS 56 HG2 0.01 0.20 -0.28 -0.04 1.46 1.34 2wh451 LYS 56 HG3 0.02 -0.01 -0.10 -0.04 1.46 1.33 2wh451 LYS 56 HD2 -0.01 -0.26 -0.77 -0.04 1.69 0.61 2wh451 LYS 56 HD3 0.00 -0.01 -0.21 -0.04 1.68 1.43 2wh451 LYS 56 HE2 0.03 -0.08 -0.11 -0.04 2.99 2.79 2wh451 LYS 56 HE3 0.03 0.09 -0.49 -0.04 2.99 2.58 2wh451 VAL 57 H 0.01 0.05 0.08 -0.55 8.24 7.83 2wh451 VAL 57 HA 0.00 0.06 0.38 -0.75 4.13 3.82 2wh451 VAL 57 HB 0.00 -0.10 0.23 -0.04 2.12 2.21 2wh451 VAL 57 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 2wh451 VAL 57 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 2wh451 LEU 58 H 0.00 0.07 0.17 -0.55 8.37 8.06 2wh451 LEU 58 HA 0.00 0.15 0.68 -0.75 4.35 4.42 2wh451 LEU 58 HB2 0.00 -0.01 0.11 -0.04 1.64 1.69 2wh451 LEU 58 HB3 0.00 0.02 0.02 -0.04 1.64 1.65 2wh451 LEU 58 HG 0.00 0.02 0.10 -0.04 1.64 1.71 2wh451 LEU 58 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2wh451 LEU 58 HD23 0.00 -0.17 0.06 -0.04 0.89 0.74 2wh451 GLU 59 H 0.00 0.11 0.06 -0.55 8.60 8.23 2wh451 GLU 59 HA 0.00 0.18 0.68 -0.75 4.29 4.40 2wh451 GLU 59 HB2 0.00 0.04 0.01 -0.04 2.09 2.11 2wh451 GLU 59 HB3 0.01 -0.15 0.11 -0.04 1.99 1.91 2wh451 GLU 59 HG2 0.01 0.18 -0.40 -0.04 2.34 2.09 2wh451 GLU 59 HG3 0.00 -0.00 -0.87 -0.04 2.34 1.43 2wh451 VAL 60 H 0.01 0.13 0.02 -0.55 8.24 7.85 2wh451 VAL 60 HA 0.00 0.05 0.10 -0.75 4.13 3.53 2wh451 VAL 60 HB 0.00 0.18 0.12 -0.04 2.12 2.38 2wh451 VAL 60 HG13 0.00 -0.00 0.03 -0.04 0.97 0.96 2wh451 VAL 60 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98