============================================================================= 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 1 0.900 283.427 69.498 73.900 -99.200 -91.000 HIS 19 0.900 276.868 45.675 63.042 -99.200 -91.000 HIS 20 0.900 283.140 50.263 60.217 -99.200 -91.000 HIS 40 0.900 269.796 47.597 35.298 -99.200 -91.000 TYR 48 0.840 272.752 40.855 21.817 -99.200 -91.000 TYR 49 0.840 271.116 43.074 28.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgj41 HIS 4 HA 0.00 -0.05 0.23 -0.75 4.63 4.05 2hgj41 HIS 4 HB2 0.00 -0.04 0.03 -0.04 3.26 3.21 2hgj41 HIS 4 HB3 0.00 -0.02 0.05 -0.04 3.20 3.18 2hgj41 HIS 4 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.88 2hgj41 HIS 4 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 2hgj41 PRO 5 HA -0.06 0.30 1.04 -0.51 4.44 5.21 2hgj41 PRO 5 HB2 -0.24 -0.01 0.15 -0.04 2.28 2.14 2hgj41 PRO 5 HB3 -0.98 0.01 -0.01 -0.04 2.02 1.00 2hgj41 PRO 5 HG2 -0.28 -0.00 0.07 -0.04 2.03 1.77 2hgj41 PRO 5 HG3 -0.58 -0.00 0.04 -0.04 2.03 1.45 2hgj41 PRO 5 HD2 -0.24 0.09 0.08 -0.04 3.68 3.57 2hgj41 PRO 5 HD3 -0.69 0.07 0.09 -0.04 3.65 3.08 2hgj41 VAL 6 H -0.02 0.18 -0.17 -0.55 8.24 7.68 2hgj41 VAL 6 HA -0.04 0.05 0.41 -0.75 4.13 3.79 2hgj41 VAL 6 HB -0.01 -0.00 0.03 -0.04 2.12 2.10 2hgj41 VAL 6 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2hgj41 VAL 6 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.75 2hgj41 PRO 7 HA -0.01 0.08 0.29 -0.51 4.44 4.29 2hgj41 PRO 7 HB2 -0.01 -0.13 0.16 -0.04 2.28 2.26 2hgj41 PRO 7 HB3 -0.01 -0.04 0.17 -0.04 2.02 2.10 2hgj41 PRO 7 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2hgj41 PRO 7 HG3 -0.02 0.10 0.14 -0.04 2.03 2.21 2hgj41 PRO 7 HD2 -0.02 0.07 0.11 -0.04 3.68 3.80 2hgj41 PRO 7 HD3 -0.03 0.23 0.28 -0.04 3.65 4.09 2hgj41 LYS 8 H -0.00 -0.14 0.13 -0.55 8.42 7.85 2hgj41 LYS 8 HA 0.00 0.23 0.57 -0.75 4.32 4.36 2hgj41 LYS 8 HB2 -0.00 -0.13 -0.03 -0.04 1.87 1.68 2hgj41 LYS 8 HB3 -0.00 -0.02 -0.06 -0.04 1.79 1.68 2hgj41 LYS 8 HG2 0.00 0.20 -0.09 -0.04 1.46 1.53 2hgj41 LYS 8 HG3 0.00 -0.06 -0.01 -0.04 1.46 1.36 2hgj41 LYS 8 HD2 0.00 0.15 0.23 -0.04 1.69 2.03 2hgj41 LYS 8 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 2hgj41 LYS 8 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2hgj41 LYS 8 HE3 0.00 -0.04 0.07 -0.04 2.99 2.98 2hgj41 LYS 9 H -0.00 -0.10 0.17 -0.55 8.42 7.93 2hgj41 LYS 9 HA -0.00 0.09 0.27 -0.75 4.32 3.92 2hgj41 LYS 9 HB2 -0.00 0.01 -0.03 -0.04 1.87 1.80 2hgj41 LYS 9 HB3 -0.00 0.12 0.32 -0.04 1.79 2.19 2hgj41 LYS 9 HG2 -0.00 0.01 -0.14 -0.04 1.46 1.29 2hgj41 LYS 9 HG3 -0.00 0.31 -0.68 -0.04 1.46 1.05 2hgj41 LYS 9 HD2 -0.00 -0.24 -0.20 -0.04 1.69 1.21 2hgj41 LYS 9 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.51 2hgj41 LYS 9 HE2 -0.00 0.07 -0.11 -0.04 2.99 2.92 2hgj41 LYS 9 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.84 2hgj41 LYS 10 H -0.00 0.01 0.11 -0.55 8.42 7.98 2hgj41 LYS 10 HA -0.01 0.03 0.45 -0.75 4.32 4.03 2hgj41 LYS 10 HB2 -0.00 0.27 0.52 -0.04 1.87 2.61 2hgj41 LYS 10 HB3 -0.00 -0.16 0.20 -0.04 1.79 1.78 2hgj41 LYS 10 HG2 -0.00 -0.03 -0.32 -0.04 1.46 1.06 2hgj41 LYS 10 HG3 -0.00 0.03 0.13 -0.04 1.46 1.57 2hgj41 LYS 10 HD2 -0.01 -0.08 0.06 -0.04 1.69 1.62 2hgj41 LYS 10 HD3 -0.01 0.06 0.02 -0.04 1.68 1.72 2hgj41 LYS 10 HE2 -0.01 -0.06 0.09 -0.04 2.99 2.98 2hgj41 LYS 10 HE3 -0.01 -0.10 0.11 -0.04 2.99 2.94 2hgj41 THR 11 H -0.01 0.22 0.15 -0.55 8.28 8.10 2hgj41 THR 11 HA -0.00 0.14 0.33 -0.75 4.39 4.10 2hgj41 THR 11 HB -0.01 0.08 0.15 -0.04 4.32 4.51 2hgj41 THR 11 HG23 -0.01 0.03 0.07 -0.04 1.22 1.27 2hgj41 SER 12 H -0.01 -0.52 -2.86 -0.55 8.46 4.53 2hgj41 SER 12 HA -0.00 0.11 0.16 -0.75 4.49 4.00 2hgj41 SER 12 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 2hgj41 SER 12 HB3 -0.00 0.19 -0.09 -0.04 3.93 3.98 2hgj41 LYS 13 H -0.00 0.21 0.16 -0.55 8.42 8.23 2hgj41 LYS 13 HA -0.01 0.09 0.37 -0.75 4.32 4.02 2hgj41 LYS 13 HB2 -0.00 -0.06 0.19 -0.04 1.87 1.95 2hgj41 LYS 13 HB3 -0.00 0.07 0.09 -0.04 1.79 1.91 2hgj41 LYS 13 HG2 -0.00 0.00 0.20 -0.04 1.46 1.62 2hgj41 LYS 13 HG3 -0.00 0.07 0.09 -0.04 1.46 1.57 2hgj41 LYS 13 HD2 -0.00 0.05 0.02 -0.04 1.69 1.72 2hgj41 LYS 13 HD3 -0.00 -0.15 -0.01 -0.04 1.68 1.48 2hgj41 LYS 13 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2hgj41 LYS 13 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 2hgj41 ALA 14 H -0.01 0.15 0.02 -0.55 8.40 8.02 2hgj41 ALA 14 HA -0.01 0.03 0.29 -0.75 4.34 3.90 2hgj41 ALA 14 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2hgj41 ARG 15 H -0.01 -0.07 -0.76 -0.55 8.46 7.07 2hgj41 ARG 15 HA -0.02 0.01 0.28 -0.75 4.34 3.86 2hgj41 ARG 15 HB2 -0.01 -0.11 0.08 -0.04 1.90 1.81 2hgj41 ARG 15 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 2hgj41 ARG 15 HG2 -0.02 0.11 -0.29 -0.04 1.67 1.43 2hgj41 ARG 15 HG3 -0.02 0.02 -0.04 -0.04 1.67 1.59 2hgj41 ARG 15 HD2 -0.01 -0.26 0.11 -0.04 3.22 3.01 2hgj41 ARG 15 HD3 -0.01 0.07 0.07 -0.04 3.22 3.31 2hgj41 ARG 16 H -0.01 0.45 0.12 -0.55 8.46 8.47 2hgj41 ARG 16 HA -0.03 -0.05 0.27 -0.75 4.34 3.78 2hgj41 ARG 16 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.95 2hgj41 ARG 16 HB3 -0.01 0.07 0.16 -0.04 1.80 1.98 2hgj41 ARG 16 HG2 -0.01 -0.00 -0.07 -0.04 1.67 1.55 2hgj41 ARG 16 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 2hgj41 ARG 16 HD2 -0.00 0.01 -0.17 -0.04 3.22 3.01 2hgj41 ARG 16 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 2hgj41 ASP 17 H -0.02 0.51 -0.98 -0.55 8.40 7.37 2hgj41 ASP 17 HA -0.02 -0.02 0.37 -0.75 4.63 4.21 2hgj41 ASP 17 HB2 -0.01 0.21 0.09 -0.04 2.71 2.95 2hgj41 ASP 17 HB3 -0.01 -0.07 -0.01 -0.04 2.70 2.57 2hgj41 ALA 18 H -0.02 0.51 0.23 -0.55 8.40 8.58 2hgj41 ALA 18 HA -0.02 -0.06 0.31 -0.75 4.34 3.82 2hgj41 ALA 18 HB3 -0.02 -0.03 0.12 -0.04 1.41 1.44 2hgj41 ARG 19 H -0.06 0.47 -0.58 -0.55 8.46 7.74 2hgj41 ARG 19 HA -0.11 -0.01 0.39 -0.75 4.34 3.86 2hgj41 ARG 19 HB2 -0.08 -0.10 -0.01 -0.04 1.90 1.67 2hgj41 ARG 19 HB3 -0.13 0.03 0.11 -0.04 1.80 1.76 2hgj41 ARG 19 HG2 -0.41 0.04 -0.09 -0.04 1.67 1.16 2hgj41 ARG 19 HG3 -0.12 -0.02 -0.00 -0.04 1.67 1.48 2hgj41 ARG 19 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.14 2hgj41 ARG 19 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 2hgj41 ARG 20 H -0.17 0.53 0.28 -0.55 8.46 8.56 2hgj41 ARG 20 HA -0.48 -0.05 0.30 -0.75 4.34 3.34 2hgj41 ARG 20 HB2 -0.03 0.29 0.28 -0.04 1.90 2.40 2hgj41 ARG 20 HB3 0.05 -0.08 0.08 -0.04 1.80 1.81 2hgj41 ARG 20 HG2 0.18 -0.03 0.10 -0.04 1.67 1.88 2hgj41 ARG 20 HG3 -0.01 -0.06 0.15 -0.04 1.67 1.71 2hgj41 ARG 20 HD2 0.01 0.05 0.06 -0.04 3.22 3.30 2hgj41 ARG 20 HD3 0.05 -0.04 0.04 -0.04 3.22 3.22 2hgj41 SER 21 H -0.06 0.54 -1.11 -0.55 8.46 7.28 2hgj41 SER 21 HA 0.03 -0.05 0.33 -0.75 4.49 4.05 2hgj41 SER 21 HB2 0.02 -0.01 -0.05 -0.04 3.95 3.86 2hgj41 SER 21 HB3 0.01 -0.13 -0.14 -0.04 3.93 3.62 2hgj41 HIS 22 H 0.08 0.61 0.24 -0.55 8.41 8.79 2hgj41 HIS 22 HA 0.01 -0.06 0.33 -0.75 4.63 4.15 2hgj41 HIS 22 HB2 -0.02 -0.03 0.20 -0.04 3.26 3.37 2hgj41 HIS 22 HB3 -0.01 0.01 0.09 -0.04 3.20 3.26 2hgj41 HIS 22 HD2 0.02 0.06 0.14 -0.04 6.97 7.15 2hgj41 HIS 22 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 2hgj41 HIS 23 H 0.04 0.36 -0.79 -0.55 8.41 7.48 2hgj41 HIS 23 HA -0.06 -0.13 0.30 -0.75 4.63 3.99 2hgj41 HIS 23 HB2 0.01 1.04 0.31 -0.04 3.26 4.58 2hgj41 HIS 23 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.25 2hgj41 HIS 23 HD2 -0.05 -0.01 -0.07 -0.04 6.97 6.80 2hgj41 HIS 23 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 2hgj41 ALA 24 H 0.15 0.34 0.19 -0.55 8.40 8.54 2hgj41 ALA 24 HA 0.06 -0.11 0.41 -0.75 4.34 3.94 2hgj41 ALA 24 HB3 0.06 0.10 0.07 -0.04 1.41 1.60 2hgj41 LEU 25 H 0.02 0.16 0.17 -0.55 8.37 8.17 2hgj41 LEU 25 HA -0.00 0.14 0.79 -0.75 4.35 4.53 2hgj41 LEU 25 HB2 -0.01 0.02 0.06 -0.04 1.64 1.68 2hgj41 LEU 25 HB3 0.01 -0.07 -0.10 -0.04 1.64 1.43 2hgj41 LEU 25 HG 0.00 0.10 -0.47 -0.04 1.64 1.24 2hgj41 LEU 25 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.83 2hgj41 LEU 25 HD23 0.01 -0.03 0.02 -0.04 0.89 0.86 2hgj41 THR 26 H -0.00 0.12 0.14 -0.55 8.28 7.99 2hgj41 THR 26 HA 0.01 0.18 0.88 -0.75 4.39 4.70 2hgj41 THR 26 HB 0.00 0.07 0.17 -0.04 4.32 4.52 2hgj41 THR 26 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2hgj41 PRO 27 HA 0.00 0.14 0.67 -0.51 4.44 4.74 2hgj41 PRO 27 HB2 0.00 0.08 0.04 -0.04 2.28 2.36 2hgj41 PRO 27 HB3 0.00 0.00 0.03 -0.04 2.02 2.01 2hgj41 PRO 27 HG2 0.00 0.02 -0.14 -0.04 2.03 1.87 2hgj41 PRO 27 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 2hgj41 PRO 27 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2hgj41 PRO 27 HD3 0.01 0.16 0.15 -0.04 3.65 3.92 2hgj41 PRO 28 HA 0.00 0.04 0.58 -0.51 4.44 4.55 2hgj41 PRO 28 HB2 0.01 0.07 -0.08 -0.04 2.28 2.24 2hgj41 PRO 28 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 2hgj41 PRO 28 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 2hgj41 PRO 28 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2hgj41 PRO 28 HD2 0.00 0.08 0.18 -0.04 3.68 3.91 2hgj41 PRO 28 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 2hgj41 THR 29 H 0.00 0.11 0.18 -0.55 8.28 8.03 2hgj41 THR 29 HA 0.00 0.03 0.39 -0.75 4.39 4.05 2hgj41 THR 29 HB -0.00 -0.03 0.18 -0.04 4.32 4.43 2hgj41 THR 29 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2hgj41 LEU 30 H 0.01 0.16 0.24 -0.55 8.37 8.23 2hgj41 LEU 30 HA 0.02 0.19 0.86 -0.75 4.35 4.66 2hgj41 LEU 30 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.55 2hgj41 LEU 30 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 2hgj41 LEU 30 HG 0.01 -0.02 -1.26 -0.04 1.64 0.33 2hgj41 LEU 30 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 2hgj41 LEU 30 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.60 2hgj41 VAL 31 H 0.03 0.62 0.34 -0.55 8.24 8.67 2hgj41 VAL 31 HA 0.02 0.14 0.82 -0.75 4.13 4.35 2hgj41 VAL 31 HB 0.02 0.03 0.15 -0.04 2.12 2.28 2hgj41 VAL 31 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.70 2hgj41 VAL 31 HG23 0.04 0.07 -0.15 -0.04 0.95 0.86 2hgj41 PRO 32 HA 0.03 0.22 0.63 -0.51 4.44 4.81 2hgj41 PRO 32 HB2 0.03 0.16 0.05 -0.04 2.28 2.48 2hgj41 PRO 32 HB3 0.02 -0.06 0.15 -0.04 2.02 2.09 2hgj41 PRO 32 HG2 0.03 0.04 0.04 -0.04 2.03 2.09 2hgj41 PRO 32 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 2hgj41 PRO 32 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 2hgj41 PRO 32 HD3 0.02 0.09 0.20 -0.04 3.65 3.91 2hgj41 CYS 33 H 0.03 0.82 0.38 -0.55 8.50 9.18 2hgj41 CYS 33 HA 0.05 0.05 0.27 -0.75 4.58 4.21 2hgj41 CYS 33 HB2 0.02 0.32 -0.37 -0.04 2.97 2.90 2hgj41 CYS 33 HB3 0.03 -0.10 -0.33 -0.04 2.97 2.53 2hgj41 PRO 34 HA 0.10 0.07 0.34 -0.51 4.44 4.44 2hgj41 PRO 34 HB2 0.34 -0.03 0.25 -0.04 2.28 2.79 2hgj41 PRO 34 HB3 0.30 0.01 0.12 -0.04 2.02 2.41 2hgj41 PRO 34 HG2 -0.01 0.11 0.01 -0.04 2.03 2.10 2hgj41 PRO 34 HG3 0.13 0.00 0.03 -0.04 2.03 2.15 2hgj41 PRO 34 HD2 0.05 -0.01 0.10 -0.04 3.68 3.78 2hgj41 PRO 34 HD3 0.13 0.19 0.12 -0.04 3.65 4.05 2hgj41 GLU 35 H 0.06 0.29 -1.73 -0.55 8.60 6.67 2hgj41 GLU 35 HA 0.10 0.05 0.47 -0.75 4.29 4.15 2hgj41 GLU 35 HB2 0.30 0.23 -0.10 -0.04 2.09 2.48 2hgj41 GLU 35 HB3 0.09 -0.10 -0.13 -0.04 1.99 1.81 2hgj41 GLU 35 HG2 -0.00 -0.10 -0.04 -0.04 2.34 2.16 2hgj41 GLU 35 HG3 0.09 0.04 -0.05 -0.04 2.34 2.37 2hgj41 CYS 36 H 0.01 -0.03 0.03 -0.55 8.50 7.97 2hgj41 CYS 36 HA 0.01 0.25 0.64 -0.75 4.58 4.73 2hgj41 CYS 36 HB2 -0.01 -0.11 0.24 -0.04 2.97 3.05 2hgj41 CYS 36 HB3 -0.02 0.04 0.08 -0.04 2.97 3.03 2hgj41 LYS 37 H -0.00 -0.02 0.13 -0.55 8.42 7.97 2hgj41 LYS 37 HA 0.01 0.12 0.36 -0.75 4.32 4.06 2hgj41 LYS 37 HB2 -0.00 -0.01 0.20 -0.04 1.87 2.02 2hgj41 LYS 37 HB3 0.00 -0.01 0.25 -0.04 1.79 1.99 2hgj41 LYS 37 HG2 -0.00 0.03 0.09 -0.04 1.46 1.54 2hgj41 LYS 37 HG3 -0.00 0.06 0.10 -0.04 1.46 1.58 2hgj41 LYS 37 HD2 -0.01 -0.12 0.17 -0.04 1.69 1.69 2hgj41 LYS 37 HD3 -0.01 -0.00 0.09 -0.04 1.68 1.71 2hgj41 LYS 37 HE2 -0.01 0.03 0.04 -0.04 2.99 3.01 2hgj41 LYS 37 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 2hgj41 ALA 38 H 0.00 -0.00 0.13 -0.55 8.40 7.98 2hgj41 ALA 38 HA 0.01 0.03 0.30 -0.75 4.34 3.92 2hgj41 ALA 38 HB3 0.01 -0.03 0.15 -0.04 1.41 1.50 2hgj41 MET 39 H 0.01 0.07 0.13 -0.55 8.47 8.13 2hgj41 MET 39 HA 0.03 0.22 1.03 -0.75 4.52 5.04 2hgj41 MET 39 HB2 0.02 0.26 0.04 -0.04 2.15 2.43 2hgj41 MET 39 HB3 0.02 -0.11 -0.30 -0.04 2.03 1.60 2hgj41 MET 39 HG2 0.01 -0.01 -0.13 -0.04 2.63 2.47 2hgj41 MET 39 HG3 0.02 -0.14 -0.07 -0.04 2.56 2.33 2hgj41 MET 39 HE3 0.02 -0.05 -0.25 -0.04 2.10 1.79 2hgj41 LYS 40 H 0.04 0.56 0.34 -0.55 8.42 8.80 2hgj41 LYS 40 HA 0.04 -0.01 0.33 -0.75 4.32 3.92 2hgj41 LYS 40 HB2 0.04 0.02 0.20 -0.04 1.87 2.09 2hgj41 LYS 40 HB3 0.07 -0.06 -0.23 -0.04 1.79 1.52 2hgj41 LYS 40 HG2 0.08 -0.02 0.27 -0.04 1.46 1.75 2hgj41 LYS 40 HG3 0.08 0.25 0.15 -0.04 1.46 1.90 2hgj41 LYS 40 HD2 0.17 -0.09 -0.00 -0.04 1.69 1.73 2hgj41 LYS 40 HD3 0.12 -0.06 -0.20 -0.04 1.68 1.50 2hgj41 LYS 40 HE2 0.16 0.09 0.24 -0.04 2.99 3.44 2hgj41 LYS 40 HE3 0.24 0.40 0.42 -0.04 2.99 4.02 2hgj41 PRO 41 HA 0.03 0.25 0.73 -0.51 4.44 4.95 2hgj41 PRO 41 HB2 0.06 -0.00 -0.01 -0.04 2.28 2.28 2hgj41 PRO 41 HB3 0.04 0.06 0.11 -0.04 2.02 2.18 2hgj41 PRO 41 HG2 0.09 0.01 0.09 -0.04 2.03 2.18 2hgj41 PRO 41 HG3 0.06 0.04 0.05 -0.04 2.03 2.13 2hgj41 PRO 41 HD2 0.05 0.17 0.26 -0.04 3.68 4.12 2hgj41 PRO 41 HD3 0.04 0.13 0.04 -0.04 3.65 3.82 2hgj41 PRO 42 HA 0.01 0.06 0.26 -0.51 4.44 4.27 2hgj41 PRO 42 HB2 -0.13 0.01 -0.01 -0.04 2.28 2.11 2hgj41 PRO 42 HB3 -0.07 0.01 0.13 -0.04 2.02 2.04 2hgj41 PRO 42 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 2hgj41 PRO 42 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2hgj41 PRO 42 HD2 0.00 0.09 0.18 -0.04 3.68 3.90 2hgj41 PRO 42 HD3 0.01 0.27 0.27 -0.04 3.65 4.15 2hgj41 HIS 43 H 0.16 0.26 -0.58 -0.55 8.41 7.70 2hgj41 HIS 43 HA -0.00 0.01 0.30 -0.75 4.63 4.18 2hgj41 HIS 43 HB2 -0.11 -0.06 0.17 -0.04 3.26 3.22 2hgj41 HIS 43 HB3 -0.06 0.54 0.32 -0.04 3.20 3.95 2hgj41 HIS 43 HD2 -0.04 -0.00 0.01 -0.04 6.97 6.89 2hgj41 HIS 43 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 2hgj41 THR 44 H 0.30 0.36 0.12 -0.55 8.28 8.51 2hgj41 THR 44 HA 0.11 0.01 0.55 -0.75 4.39 4.30 2hgj41 THR 44 HB 0.06 -0.01 0.01 -0.04 4.32 4.35 2hgj41 THR 44 HG23 0.10 -0.02 -0.17 -0.04 1.22 1.09 2hgj41 VAL 45 H 0.06 0.07 0.04 -0.55 8.24 7.86 2hgj41 VAL 45 HA -0.17 0.15 0.35 -0.75 4.13 3.71 2hgj41 VAL 45 HB -0.10 -0.16 0.04 -0.04 2.12 1.85 2hgj41 VAL 45 HG13 -0.14 0.02 -0.09 -0.04 0.97 0.73 2hgj41 VAL 45 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.81 2hgj41 CYS 46 H -0.05 0.28 0.07 -0.55 8.50 8.25 2hgj41 CYS 46 HA -0.01 0.11 0.38 -0.75 4.58 4.31 2hgj41 CYS 46 HB2 -0.01 -0.10 -0.08 -0.04 2.97 2.74 2hgj41 CYS 46 HB3 0.01 0.18 0.06 -0.04 2.97 3.17 2hgj41 PRO 47 HA -0.03 0.05 0.35 -0.51 4.44 4.31 2hgj41 PRO 47 HB2 -0.01 0.01 0.18 -0.04 2.28 2.41 2hgj41 PRO 47 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2hgj41 PRO 47 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.99 2hgj41 PRO 47 HG3 -0.01 0.06 0.05 -0.04 2.03 2.10 2hgj41 PRO 47 HD2 -0.00 0.19 0.17 -0.04 3.68 3.99 2hgj41 PRO 47 HD3 -0.01 0.15 0.10 -0.04 3.65 3.85 2hgj41 GLU 48 H -0.04 0.31 -0.99 -0.55 8.60 7.34 2hgj41 GLU 48 HA -0.04 0.14 0.63 -0.75 4.29 4.26 2hgj41 GLU 48 HB2 -0.03 -0.15 0.07 -0.04 2.09 1.95 2hgj41 GLU 48 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 2hgj41 GLU 48 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 2hgj41 GLU 48 HG3 -0.02 0.15 -0.10 -0.04 2.34 2.33 2hgj41 CYS 49 H -0.04 0.12 0.02 -0.55 8.50 8.05 2hgj41 CYS 49 HA -0.13 0.07 0.40 -0.75 4.58 4.17 2hgj41 CYS 49 HB2 -0.01 0.21 0.16 -0.04 2.97 3.29 2hgj41 CYS 49 HB3 -0.01 -0.09 0.16 -0.04 2.97 2.99 2hgj41 GLY 50 H -0.14 0.78 0.62 -0.55 8.43 9.14 2hgj41 GLY 50 HA2 -0.08 -0.24 0.45 -0.51 4.01 3.63 2hgj41 GLY 50 HA3 -0.09 0.36 0.59 -0.51 4.01 4.36 2hgj41 TYR 51 H -0.04 0.50 -0.55 -0.55 8.29 7.65 2hgj41 TYR 51 HA -0.49 0.16 0.33 -0.75 4.56 3.80 2hgj41 TYR 51 HB2 -0.10 -0.12 -0.33 -0.04 3.06 2.48 2hgj41 TYR 51 HB3 -0.11 0.09 -0.73 -0.04 2.98 2.19 2hgj41 TYR 51 HD2 -0.09 -0.03 -0.26 -0.04 7.15 6.73 2hgj41 TYR 51 HE2 -0.02 0.10 -0.08 -0.04 6.85 6.81 2hgj41 TYR 52 H -0.32 -0.73 0.14 -0.55 8.29 6.82 2hgj41 TYR 52 HA -0.29 0.26 0.58 -0.75 4.56 4.36 2hgj41 TYR 52 HB2 -0.13 0.00 -0.09 -0.04 3.06 2.80 2hgj41 TYR 52 HB3 -0.11 0.05 0.09 -0.04 2.98 2.96 2hgj41 TYR 52 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.06 2hgj41 TYR 52 HE2 0.01 0.02 -0.14 -0.04 6.85 6.70 2hgj41 ALA 53 H -0.30 -0.37 0.01 -0.55 8.40 7.19 2hgj41 ALA 53 HA -0.37 0.07 0.46 -0.75 4.34 3.75 2hgj41 ALA 53 HB3 -0.06 0.07 0.04 -0.04 1.41 1.41 2hgj41 GLY 54 H 0.87 0.08 0.03 -0.55 8.43 8.87 2hgj41 GLY 54 HA2 0.22 -0.02 0.34 -0.51 4.01 4.04 2hgj41 GLY 54 HA3 0.13 0.23 0.76 -0.51 4.01 4.63 2hgj41 ARG 55 H -0.07 0.00 0.05 -0.55 8.46 7.88 2hgj41 ARG 55 HA 0.05 0.47 0.02 -0.75 4.34 4.13 2hgj41 ARG 55 HB2 -0.18 -0.08 0.11 -0.04 1.90 1.71 2hgj41 ARG 55 HB3 -0.14 0.22 0.12 -0.04 1.80 1.97 2hgj41 ARG 55 HG2 -0.39 0.06 0.05 -0.04 1.67 1.35 2hgj41 ARG 55 HG3 -0.50 -0.07 -0.41 -0.04 1.67 0.65 2hgj41 ARG 55 HD2 -1.02 0.06 -0.04 -0.04 3.22 2.19 2hgj41 ARG 55 HD3 -2.40 -0.13 -0.05 -0.04 3.22 0.59 2hgj41 LYS 56 H -0.03 0.01 -0.08 -0.55 8.42 7.76 2hgj41 LYS 56 HA -0.01 -0.03 0.27 -0.75 4.32 3.79 2hgj41 LYS 56 HB2 0.00 -0.06 0.14 -0.04 1.87 1.92 2hgj41 LYS 56 HB3 0.02 -0.05 -0.15 -0.04 1.79 1.56 2hgj41 LYS 56 HG2 0.01 0.99 -0.06 -0.04 1.46 2.37 2hgj41 LYS 56 HG3 0.00 -0.12 0.00 -0.04 1.46 1.30 2hgj41 LYS 56 HD2 0.04 0.10 -0.07 -0.04 1.69 1.72 2hgj41 LYS 56 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 2hgj41 LYS 56 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2hgj41 LYS 56 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 2hgj41 VAL 57 H -0.05 -0.04 -0.95 -0.55 8.24 6.65 2hgj41 VAL 57 HA -0.03 0.05 0.65 -0.75 4.13 4.04 2hgj41 VAL 57 HB -0.02 -0.10 -0.07 -0.04 2.12 1.89 2hgj41 VAL 57 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 2hgj41 VAL 57 HG23 -0.03 0.16 0.13 -0.04 0.95 1.16 2hgj41 LEU 58 H -0.03 0.14 -0.03 -0.55 8.37 7.90 2hgj41 LEU 58 HA -0.03 -0.10 0.28 -0.75 4.35 3.74 2hgj41 LEU 58 HB2 -0.07 0.51 0.75 -0.04 1.64 2.80 2hgj41 LEU 58 HB3 -0.06 -0.12 0.03 -0.04 1.64 1.45 2hgj41 LEU 58 HG -0.05 -0.13 -0.67 -0.04 1.64 0.75 2hgj41 LEU 58 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.84 2hgj41 LEU 58 HD23 -0.03 -0.05 -0.19 -0.04 0.89 0.57 2hgj41 GLU 59 H -0.02 0.06 0.10 -0.55 8.60 8.20 2hgj41 GLU 59 HA -0.02 -0.03 0.40 -0.75 4.29 3.90 2hgj41 GLU 59 HB2 -0.02 0.02 -0.20 -0.04 2.09 1.84 2hgj41 GLU 59 HB3 -0.03 0.22 0.07 -0.04 1.99 2.22 2hgj41 GLU 59 HG2 -0.02 -0.11 0.00 -0.04 2.34 2.18 2hgj41 GLU 59 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 2hgj41 VAL 60 H -0.01 0.08 0.06 -0.55 8.24 7.82 2hgj41 VAL 60 HA -0.01 0.19 0.35 -0.75 4.13 3.90 2hgj41 VAL 60 HB -0.01 0.09 -0.20 -0.04 2.12 1.95 2hgj41 VAL 60 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.91 2hgj41 VAL 60 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95