============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 15 0.840 13.181 -1.024 -2.516 -99.200 -91.000 PHE 16 1.000 9.625 -8.002 1.064 -99.200 -91.000 PHE 19 1.000 2.155 1.415 -7.448 -99.200 -91.000 TYR 20 0.840 0.189 5.139 0.234 -99.200 -91.000 PHE 21 1.000 -7.666 6.062 -2.557 -99.200 -91.000 PHE 31 1.000 2.674 0.304 1.232 -99.200 -91.000 TYR 33 0.840 3.941 -5.894 3.538 -99.200 -91.000 PHE 43 1.000 -4.809 -3.030 -3.182 -99.200 -91.000 HIS 47 0.900 -4.160 -4.670 -12.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA14 SER 1 HA -0.01 0.01 0.21 -0.75 4.49 3.94 1shpA14 SER 1 HB2 -0.04 0.09 0.09 -0.04 3.95 4.05 1shpA14 SER 1 HB3 -0.06 -0.00 0.02 -0.04 3.93 3.85 1shpA14 ILE 2 H 0.01 0.19 0.10 -0.55 8.25 8.00 1shpA14 ILE 2 HA 0.03 0.06 0.39 -0.75 4.18 3.91 1shpA14 ILE 2 HB 0.07 -0.13 0.04 -0.04 1.89 1.82 1shpA14 ILE 2 HG12 0.18 0.05 -0.07 -0.04 1.49 1.61 1shpA14 ILE 2 HG13 0.05 -0.01 0.00 -0.04 1.21 1.21 1shpA14 ILE 2 HG23 0.04 0.03 0.07 -0.04 0.93 1.02 1shpA14 ILE 2 HD13 0.28 0.02 -0.34 -0.04 0.88 0.80 1shpA14 CYS 3 H -0.04 0.06 -0.41 -0.55 8.50 7.55 1shpA14 CYS 3 HA -0.01 -0.01 0.35 -0.75 4.58 4.16 1shpA14 CYS 3 HB2 -0.09 0.09 -0.08 -0.04 2.97 2.85 1shpA14 CYS 3 HB3 -0.27 0.02 -0.07 -0.04 2.97 2.61 1shpA14 SER 4 H 0.04 0.55 -0.39 -0.55 8.46 8.12 1shpA14 SER 4 HA 0.10 0.01 0.41 -0.75 4.49 4.26 1shpA14 SER 4 HB2 0.04 0.16 0.12 -0.04 3.95 4.22 1shpA14 SER 4 HB3 0.04 -0.05 -0.05 -0.04 3.93 3.82 1shpA14 GLU 5 H 0.07 0.47 -0.15 -0.55 8.60 8.45 1shpA14 GLU 5 HA 0.03 0.03 0.43 -0.75 4.29 4.02 1shpA14 GLU 5 HB2 0.04 -0.00 0.16 -0.04 2.09 2.25 1shpA14 GLU 5 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 1shpA14 GLU 5 HG2 0.01 0.02 0.06 -0.04 2.34 2.40 1shpA14 GLU 5 HG3 0.03 0.03 0.14 -0.04 2.34 2.50 1shpA14 PRO 6 HA 0.00 0.07 0.50 -0.51 4.44 4.50 1shpA14 PRO 6 HB2 -0.10 0.19 0.11 -0.04 2.28 2.43 1shpA14 PRO 6 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.07 1shpA14 PRO 6 HG2 -0.06 0.04 -0.08 -0.04 2.03 1.89 1shpA14 PRO 6 HG3 -0.03 -0.02 0.06 -0.04 2.03 2.01 1shpA14 PRO 6 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 1shpA14 PRO 6 HD3 0.00 0.18 0.25 -0.04 3.65 4.03 1shpA14 LYS 7 H -0.36 0.04 0.17 -0.55 8.42 7.72 1shpA14 LYS 7 HA -1.13 0.14 0.61 -0.75 4.32 3.18 1shpA14 LYS 7 HB2 -1.90 0.03 0.06 -0.04 1.87 0.02 1shpA14 LYS 7 HB3 -0.71 -0.05 0.13 -0.04 1.79 1.12 1shpA14 LYS 7 HG2 -0.29 -0.02 -0.38 -0.04 1.46 0.73 1shpA14 LYS 7 HG3 -0.47 0.01 -0.10 -0.04 1.46 0.86 1shpA14 LYS 7 HD2 -0.23 -0.02 -0.03 -0.04 1.69 1.36 1shpA14 LYS 7 HD3 -0.13 -0.02 -0.03 -0.04 1.68 1.46 1shpA14 LYS 7 HE2 -0.52 0.07 -0.00 -0.04 2.99 2.50 1shpA14 LYS 7 HE3 -0.97 -0.03 0.01 -0.04 2.99 1.96 1shpA14 LYS 8 H -0.27 0.28 0.07 -0.55 8.42 7.94 1shpA14 LYS 8 HA -0.05 -0.02 0.52 -0.75 4.32 4.02 1shpA14 LYS 8 HB2 -0.00 -0.14 0.09 -0.04 1.87 1.78 1shpA14 LYS 8 HB3 -0.05 0.11 -0.24 -0.04 1.79 1.57 1shpA14 LYS 8 HG2 0.12 0.18 0.00 -0.04 1.46 1.72 1shpA14 LYS 8 HG3 0.03 -0.11 -0.05 -0.04 1.46 1.30 1shpA14 LYS 8 HD2 0.03 -0.03 -0.14 -0.04 1.69 1.50 1shpA14 LYS 8 HD3 -0.06 0.12 -0.27 -0.04 1.68 1.43 1shpA14 LYS 8 HE2 -0.09 0.16 0.06 -0.04 2.99 3.07 1shpA14 LYS 8 HE3 0.17 -0.12 0.16 -0.04 2.99 3.16 1shpA14 VAL 9 H 0.02 0.05 0.16 -0.55 8.24 7.92 1shpA14 VAL 9 HA 0.07 0.28 0.62 -0.75 4.13 4.34 1shpA14 VAL 9 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 1shpA14 VAL 9 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.92 1shpA14 VAL 9 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 1shpA14 GLY 10 H -0.00 -0.10 0.06 -0.55 8.43 7.83 1shpA14 GLY 10 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.71 1shpA14 GLY 10 HA3 -0.05 0.08 0.12 -0.51 4.01 3.65 1shpA14 ARG 11 H -0.02 0.09 0.02 -0.55 8.46 7.99 1shpA14 ARG 11 HA -0.02 0.14 0.48 -0.75 4.34 4.19 1shpA14 ARG 11 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.91 1shpA14 ARG 11 HB3 -0.01 -0.00 0.18 -0.04 1.80 1.93 1shpA14 ARG 11 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1shpA14 ARG 11 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1shpA14 ARG 11 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.15 1shpA14 ARG 11 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1shpA14 CYS 12 H -0.04 0.78 -0.40 -0.55 8.50 8.30 1shpA14 CYS 12 HA -0.01 0.07 0.63 -0.75 4.58 4.51 1shpA14 CYS 12 HB2 -0.11 -0.04 -0.39 -0.04 2.97 2.39 1shpA14 CYS 12 HB3 -0.00 0.12 -0.10 -0.04 2.97 2.94 1shpA14 LYS 13 H 0.00 0.12 0.07 -0.55 8.42 8.06 1shpA14 LYS 13 HA -0.01 0.19 0.79 -0.75 4.32 4.54 1shpA14 LYS 13 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1shpA14 LYS 13 HB3 -0.01 -0.00 0.16 -0.04 1.79 1.89 1shpA14 LYS 13 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.34 1shpA14 LYS 13 HG3 -0.01 0.15 -0.34 -0.04 1.46 1.22 1shpA14 LYS 13 HD2 -0.01 0.02 -0.18 -0.04 1.69 1.48 1shpA14 LYS 13 HD3 -0.01 -0.08 -0.33 -0.04 1.68 1.22 1shpA14 LYS 13 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 1shpA14 LYS 13 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1shpA14 GLY 14 H 0.02 0.72 0.14 -0.55 8.43 8.76 1shpA14 GLY 14 HA2 -0.21 0.09 0.81 -0.51 4.01 4.19 1shpA14 GLY 14 HA3 -0.41 0.05 0.28 -0.51 4.01 3.43 1shpA14 TYR 15 H -0.26 0.18 0.07 -0.55 8.29 7.74 1shpA14 TYR 15 HA -0.15 0.08 0.40 -0.75 4.56 4.14 1shpA14 TYR 15 HB2 -0.14 0.03 0.09 -0.04 3.06 3.00 1shpA14 TYR 15 HB3 -0.19 0.01 0.22 -0.04 2.98 2.98 1shpA14 TYR 15 HD2 -0.07 0.00 0.03 -0.04 7.15 7.07 1shpA14 TYR 15 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.77 1shpA14 PHE 16 H -0.17 0.46 0.05 -0.55 8.34 8.13 1shpA14 PHE 16 HA -0.12 0.21 0.71 -0.75 4.62 4.67 1shpA14 PHE 16 HB2 -0.01 -0.16 0.07 -0.04 3.15 3.00 1shpA14 PHE 16 HB3 0.03 0.08 -0.05 -0.04 3.06 3.08 1shpA14 PHE 16 HD2 -0.05 0.02 -0.32 -0.04 7.28 6.89 1shpA14 PHE 16 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.31 1shpA14 PHE 16 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 1shpA14 PRO 17 HA -0.34 0.10 0.60 -0.51 4.44 4.30 1shpA14 PRO 17 HB2 -0.13 0.04 0.04 -0.04 2.28 2.19 1shpA14 PRO 17 HB3 -0.34 -0.03 0.06 -0.04 2.02 1.68 1shpA14 PRO 17 HG2 -0.04 0.02 0.16 -0.04 2.03 2.13 1shpA14 PRO 17 HG3 -0.09 0.01 0.08 -0.04 2.03 1.99 1shpA14 PRO 17 HD2 -0.10 0.12 0.25 -0.04 3.68 3.90 1shpA14 PRO 17 HD3 -0.74 0.13 -0.13 -0.04 3.65 2.87 1shpA14 ARG 18 H -0.43 0.73 0.51 -0.55 8.46 8.71 1shpA14 ARG 18 HA 0.01 0.20 0.63 -0.75 4.34 4.44 1shpA14 ARG 18 HB2 -1.18 -0.01 -0.08 -0.04 1.90 0.60 1shpA14 ARG 18 HB3 -0.09 -0.03 -0.07 -0.04 1.80 1.57 1shpA14 ARG 18 HG2 -0.22 -0.01 -0.26 -0.04 1.67 1.15 1shpA14 ARG 18 HG3 -0.38 0.01 -0.17 -0.04 1.67 1.09 1shpA14 ARG 18 HD2 -0.17 -0.00 -0.23 -0.04 3.22 2.78 1shpA14 ARG 18 HD3 -0.02 0.06 -0.54 -0.04 3.22 2.68 1shpA14 PHE 19 H 0.36 0.71 0.21 -0.55 8.34 9.07 1shpA14 PHE 19 HA 0.36 0.23 0.81 -0.75 4.62 5.26 1shpA14 PHE 19 HB2 0.22 0.01 -0.34 -0.04 3.15 3.01 1shpA14 PHE 19 HB3 0.21 -0.05 -0.28 -0.04 3.06 2.90 1shpA14 PHE 19 HD2 0.09 0.14 -0.44 -0.04 7.28 7.03 1shpA14 PHE 19 HE2 0.06 0.09 -0.10 -0.04 7.38 7.38 1shpA14 PHE 19 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 1shpA14 TYR 20 H 0.55 0.85 0.28 -0.55 8.29 9.42 1shpA14 TYR 20 HA 0.34 0.07 0.52 -0.75 4.56 4.74 1shpA14 TYR 20 HB2 -0.06 0.15 -0.10 -0.04 3.06 3.01 1shpA14 TYR 20 HB3 -0.39 0.07 -0.11 -0.04 2.98 2.50 1shpA14 TYR 20 HD2 0.05 0.12 -0.21 -0.04 7.15 7.07 1shpA14 TYR 20 HE2 -0.03 0.08 -0.08 -0.04 6.85 6.78 1shpA14 PHE 21 H 0.41 0.20 -0.01 -0.55 8.34 8.39 1shpA14 PHE 21 HA -0.08 0.08 0.49 -0.75 4.62 4.35 1shpA14 PHE 21 HB2 0.05 -0.03 -0.01 -0.04 3.15 3.11 1shpA14 PHE 21 HB3 0.08 0.07 0.11 -0.04 3.06 3.29 1shpA14 PHE 21 HD2 -0.01 0.10 -0.20 -0.04 7.28 7.14 1shpA14 PHE 21 HE2 -0.01 0.09 -0.16 -0.04 7.38 7.26 1shpA14 PHE 21 HZ -0.01 0.05 -0.09 -0.04 7.32 7.23 1shpA14 ASP 22 H -0.62 0.81 0.19 -0.55 8.40 8.23 1shpA14 ASP 22 HA -0.26 0.09 0.68 -0.75 4.63 4.38 1shpA14 ASP 22 HB2 -0.89 0.11 0.14 -0.04 2.71 2.03 1shpA14 ASP 22 HB3 -0.43 0.01 0.26 -0.04 2.70 2.51 1shpA14 SER 23 H -0.08 0.39 0.13 -0.55 8.46 8.35 1shpA14 SER 23 HA -0.51 0.07 0.39 -0.75 4.49 3.68 1shpA14 SER 23 HB2 0.27 0.35 0.07 -0.04 3.95 4.59 1shpA14 SER 23 HB3 0.07 -0.01 0.02 -0.04 3.93 3.97 1shpA14 GLU 24 H -0.10 -0.01 -0.30 -0.55 8.60 7.64 1shpA14 GLU 24 HA -0.03 0.16 0.57 -0.75 4.29 4.23 1shpA14 GLU 24 HB2 -0.03 -0.08 0.08 -0.04 2.09 2.02 1shpA14 GLU 24 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 1shpA14 GLU 24 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 1shpA14 GLU 24 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1shpA14 THR 25 H -0.15 -0.02 -0.13 -0.55 8.28 7.43 1shpA14 THR 25 HA -0.07 0.18 0.62 -0.75 4.39 4.36 1shpA14 THR 25 HB -0.08 0.04 0.04 -0.04 4.32 4.27 1shpA14 THR 25 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.08 1shpA14 GLY 26 H -0.37 0.18 -0.15 -0.55 8.43 7.55 1shpA14 GLY 26 HA2 -0.76 0.00 0.22 -0.51 4.01 2.96 1shpA14 GLY 26 HA3 -0.11 0.06 0.41 -0.51 4.01 3.86 1shpA14 LYS 27 H -0.52 0.37 -0.00 -0.55 8.42 7.71 1shpA14 LYS 27 HA -0.08 0.14 0.65 -0.75 4.32 4.28 1shpA14 LYS 27 HB2 -0.20 -0.12 -0.00 -0.04 1.87 1.50 1shpA14 LYS 27 HB3 -0.08 0.13 -0.24 -0.04 1.79 1.56 1shpA14 LYS 27 HG2 -0.05 0.03 -0.10 -0.04 1.46 1.30 1shpA14 LYS 27 HG3 -0.10 0.15 -0.33 -0.04 1.46 1.15 1shpA14 LYS 27 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 1shpA14 LYS 27 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1shpA14 LYS 27 HE2 -0.03 0.07 -0.06 -0.04 2.99 2.93 1shpA14 LYS 27 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1shpA14 CYS 28 H 0.03 0.18 0.12 -0.55 8.50 8.28 1shpA14 CYS 28 HA 0.08 0.13 0.71 -0.75 4.58 4.75 1shpA14 CYS 28 HB2 0.05 0.00 0.14 -0.04 2.97 3.12 1shpA14 CYS 28 HB3 0.13 -0.05 -0.02 -0.04 2.97 2.99 1shpA14 THR 29 H 0.02 0.71 0.38 -0.55 8.28 8.84 1shpA14 THR 29 HA 0.06 0.12 0.77 -0.75 4.39 4.59 1shpA14 THR 29 HB -0.72 0.00 0.12 -0.04 4.32 3.68 1shpA14 THR 29 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 1shpA14 PRO 30 HA -0.59 0.22 0.72 -0.51 4.44 4.28 1shpA14 PRO 30 HB2 -0.21 0.02 0.01 -0.04 2.28 2.06 1shpA14 PRO 30 HB3 -0.72 -0.01 0.09 -0.04 2.02 1.34 1shpA14 PRO 30 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 1shpA14 PRO 30 HG3 -0.10 0.02 0.07 -0.04 2.03 1.99 1shpA14 PRO 30 HD2 -0.00 0.09 0.25 -0.04 3.68 3.98 1shpA14 PRO 30 HD3 -0.09 0.11 0.17 -0.04 3.65 3.80 1shpA14 PHE 31 H -0.04 0.82 0.38 -0.55 8.34 8.94 1shpA14 PHE 31 HA -0.04 0.06 0.35 -0.75 4.62 4.24 1shpA14 PHE 31 HB2 -0.17 -0.03 0.05 -0.04 3.15 2.96 1shpA14 PHE 31 HB3 -0.12 0.08 -0.20 -0.04 3.06 2.77 1shpA14 PHE 31 HD2 0.07 0.04 -0.42 -0.04 7.28 6.94 1shpA14 PHE 31 HE2 0.11 0.23 -0.22 -0.04 7.38 7.46 1shpA14 PHE 31 HZ -0.01 0.06 -0.02 -0.04 7.32 7.32 1shpA14 ILE 32 H 0.09 0.18 0.08 -0.55 8.25 8.05 1shpA14 ILE 32 HA -0.29 0.15 0.76 -0.75 4.18 4.05 1shpA14 ILE 32 HB -0.01 0.00 0.12 -0.04 1.89 1.96 1shpA14 ILE 32 HG12 0.01 0.02 -0.06 -0.04 1.49 1.43 1shpA14 ILE 32 HG13 -0.59 -0.01 -0.15 -0.04 1.21 0.41 1shpA14 ILE 32 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1shpA14 ILE 32 HD13 -0.08 0.01 -0.23 -0.04 0.88 0.55 1shpA14 TYR 33 H -0.19 0.76 0.27 -0.55 8.29 8.57 1shpA14 TYR 33 HA -0.06 0.19 0.44 -0.75 4.56 4.38 1shpA14 TYR 33 HB2 -0.49 -0.01 0.01 -0.04 3.06 2.53 1shpA14 TYR 33 HB3 -0.17 0.07 0.09 -0.04 2.98 2.93 1shpA14 TYR 33 HD2 -0.08 0.09 -0.05 -0.04 7.15 7.07 1shpA14 TYR 33 HE2 -0.13 0.04 -0.49 -0.04 6.85 6.22 1shpA14 GLY 34 H 0.03 0.04 -0.11 -0.55 8.43 7.85 1shpA14 GLY 34 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 1shpA14 GLY 34 HA3 -0.10 0.42 0.44 -0.51 4.01 4.26 1shpA14 GLY 35 H -0.93 0.77 -0.42 -0.55 8.43 7.30 1shpA14 GLY 35 HA2 -0.50 -0.03 0.18 -0.51 4.01 3.15 1shpA14 GLY 35 HA3 -0.08 0.04 0.66 -0.51 4.01 4.12 1shpA14 CYS 36 H -0.39 0.41 0.09 -0.55 8.50 8.05 1shpA14 CYS 36 HA -0.03 0.13 0.75 -0.75 4.58 4.68 1shpA14 CYS 36 HB2 -0.03 -0.10 0.09 -0.04 2.97 2.89 1shpA14 CYS 36 HB3 -0.04 0.07 -0.03 -0.04 2.97 2.93 1shpA14 GLY 37 H 0.04 0.08 0.12 -0.55 8.43 8.12 1shpA14 GLY 37 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 1shpA14 GLY 37 HA3 0.06 0.06 0.48 -0.51 4.01 4.09 1shpA14 GLY 38 H 0.14 -0.08 -0.02 -0.55 8.43 7.93 1shpA14 GLY 38 HA2 0.11 0.13 0.38 -0.51 4.01 4.12 1shpA14 GLY 38 HA3 0.05 -0.01 0.24 -0.51 4.01 3.78 1shpA14 ASN 39 H -0.07 0.39 0.15 -0.55 8.53 8.45 1shpA14 ASN 39 HA -0.03 0.07 0.21 -0.75 4.76 4.26 1shpA14 ASN 39 HB2 -0.02 -0.14 0.17 -0.04 2.88 2.86 1shpA14 ASN 39 HB3 0.00 0.17 -0.02 -0.04 2.79 2.91 1shpA14 ASN 39 HD21 -0.01 -0.07 -0.06 -0.04 7.03 6.84 1shpA14 ASN 39 HD22 -0.05 0.56 -0.04 -0.04 7.74 8.17 1shpA14 GLY 40 H -0.05 0.14 0.13 -0.55 8.43 8.10 1shpA14 GLY 40 HA2 -0.13 0.11 0.48 -0.51 4.01 3.95 1shpA14 GLY 40 HA3 -0.05 0.01 0.33 -0.51 4.01 3.80 1shpA14 ASN 41 H -0.06 0.05 -0.09 -0.55 8.53 7.88 1shpA14 ASN 41 HA -0.08 0.00 0.32 -0.75 4.76 4.25 1shpA14 ASN 41 HB2 0.09 0.11 0.09 -0.04 2.88 3.13 1shpA14 ASN 41 HB3 0.03 0.13 0.03 -0.04 2.79 2.95 1shpA14 ASN 41 HD21 0.20 0.71 0.10 -0.04 7.03 8.01 1shpA14 ASN 41 HD22 0.35 0.30 0.13 -0.04 7.74 8.48 1shpA14 ASN 42 H -1.10 0.55 0.15 -0.55 8.53 7.59 1shpA14 ASN 42 HA 0.22 0.13 0.65 -0.75 4.76 5.01 1shpA14 ASN 42 HB2 -0.11 -0.03 -0.64 -0.04 2.88 2.06 1shpA14 ASN 42 HB3 -0.32 0.09 -0.01 -0.04 2.79 2.51 1shpA14 ASN 42 HD21 -0.41 -0.04 0.05 -0.04 7.03 6.59 1shpA14 ASN 42 HD22 -1.12 -0.02 -0.08 -0.04 7.74 6.48 1shpA14 PHE 43 H 0.21 0.74 0.24 -0.55 8.34 8.98 1shpA14 PHE 43 HA 0.03 0.11 0.45 -0.75 4.62 4.45 1shpA14 PHE 43 HB2 0.16 0.07 0.03 -0.04 3.15 3.37 1shpA14 PHE 43 HB3 0.02 -0.15 0.02 -0.04 3.06 2.91 1shpA14 PHE 43 HD2 0.07 0.02 -0.07 -0.04 7.28 7.26 1shpA14 PHE 43 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 1shpA14 PHE 43 HZ -0.01 -0.05 -0.13 -0.04 7.32 7.09 1shpA14 GLU 44 H 0.16 0.13 0.21 -0.55 8.60 8.56 1shpA14 GLU 44 HA 0.12 0.20 0.49 -0.75 4.29 4.35 1shpA14 GLU 44 HB2 0.06 0.06 0.16 -0.04 2.09 2.33 1shpA14 GLU 44 HB3 0.10 -0.09 0.15 -0.04 1.99 2.11 1shpA14 GLU 44 HG2 0.09 -0.06 -0.08 -0.04 2.34 2.25 1shpA14 GLU 44 HG3 0.10 0.10 0.11 -0.04 2.34 2.61 1shpA14 THR 45 H 0.12 0.01 -0.06 -0.55 8.28 7.80 1shpA14 THR 45 HA -0.14 0.28 0.77 -0.75 4.39 4.55 1shpA14 THR 45 HB -0.04 -0.07 0.05 -0.04 4.32 4.22 1shpA14 THR 45 HG23 0.08 0.06 -0.11 -0.04 1.22 1.21 1shpA14 LEU 46 H -1.18 0.27 0.08 -0.55 8.37 6.99 1shpA14 LEU 46 HA -0.52 0.08 0.48 -0.75 4.35 3.64 1shpA14 LEU 46 HB2 -0.58 0.11 0.01 -0.04 1.64 1.15 1shpA14 LEU 46 HB3 -0.59 -0.00 0.11 -0.04 1.64 1.12 1shpA14 LEU 46 HG -0.14 -0.01 -0.35 -0.04 1.64 1.10 1shpA14 LEU 46 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1shpA14 LEU 46 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 1shpA14 HIS 47 H -0.15 0.10 -0.15 -0.55 8.41 7.67 1shpA14 HIS 47 HA -0.13 0.13 0.35 -0.75 4.63 4.23 1shpA14 HIS 47 HB2 -0.09 0.08 0.06 -0.04 3.26 3.28 1shpA14 HIS 47 HB3 -0.11 -0.07 0.07 -0.04 3.20 3.04 1shpA14 HIS 47 HD2 -0.07 0.03 -0.06 -0.04 6.97 6.83 1shpA14 HIS 47 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.63 1shpA14 GLN 48 H -0.33 0.02 -0.40 -0.55 8.47 7.21 1shpA14 GLN 48 HA -0.68 0.10 0.37 -0.75 4.36 3.40 1shpA14 GLN 48 HB2 -0.09 0.00 0.14 -0.04 2.15 2.16 1shpA14 GLN 48 HB3 -0.18 0.07 -0.03 -0.04 2.02 1.84 1shpA14 GLN 48 HG2 -0.11 0.09 0.02 -0.04 2.40 2.36 1shpA14 GLN 48 HG3 -0.22 -0.04 0.00 -0.04 2.39 2.09 1shpA14 GLN 48 HE21 0.09 0.07 0.03 -0.04 6.97 7.12 1shpA14 GLN 48 HE22 0.09 0.03 0.07 -0.04 7.69 7.84 1shpA14 CYS 49 H -0.31 0.54 -0.08 -0.55 8.50 8.10 1shpA14 CYS 49 HA -1.20 -0.00 0.27 -0.75 4.58 2.89 1shpA14 CYS 49 HB2 0.26 0.02 -0.14 -0.04 2.97 3.07 1shpA14 CYS 49 HB3 -0.05 0.03 0.08 -0.04 2.97 2.99 1shpA14 ARG 50 H -0.24 0.69 -0.27 -0.55 8.46 8.10 1shpA14 ARG 50 HA -0.10 -0.04 0.42 -0.75 4.34 3.86 1shpA14 ARG 50 HB2 -0.09 -0.07 0.05 -0.04 1.90 1.76 1shpA14 ARG 50 HB3 -0.14 0.07 0.13 -0.04 1.80 1.82 1shpA14 ARG 50 HG2 -0.08 0.11 -0.19 -0.04 1.67 1.47 1shpA14 ARG 50 HG3 -0.04 0.00 0.02 -0.04 1.67 1.61 1shpA14 ARG 50 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1shpA14 ARG 50 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 1shpA14 ALA 51 H -0.29 0.58 -0.04 -0.55 8.40 8.10 1shpA14 ALA 51 HA -0.14 0.01 0.18 -0.75 4.34 3.64 1shpA14 ALA 51 HB3 -0.24 -0.03 0.08 -0.04 1.41 1.17 1shpA14 ILE 52 H -0.42 0.63 -0.25 -0.55 8.25 7.66 1shpA14 ILE 52 HA -0.14 0.05 0.53 -0.75 4.18 3.86 1shpA14 ILE 52 HB -0.66 0.01 0.02 -0.04 1.89 1.22 1shpA14 ILE 52 HG12 0.09 -0.04 -0.03 -0.04 1.49 1.47 1shpA14 ILE 52 HG13 -0.08 0.00 -0.04 -0.04 1.21 1.06 1shpA14 ILE 52 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 1shpA14 ILE 52 HD13 -0.35 -0.04 -0.06 -0.04 0.88 0.39 1shpA14 CYS 53 H -0.31 0.59 0.00 -0.55 8.50 8.23 1shpA14 CYS 53 HA -0.21 -0.02 0.50 -0.75 4.58 4.10 1shpA14 CYS 53 HB2 -0.20 -0.14 0.03 -0.04 2.97 2.62 1shpA14 CYS 53 HB3 -0.31 0.13 0.14 -0.04 2.97 2.89 1shpA14 ARG 54 H -0.20 0.34 0.11 -0.55 8.46 8.16 1shpA14 ARG 54 HA -0.13 0.10 0.62 -0.75 4.34 4.17 1shpA14 ARG 54 HB2 -0.05 -0.07 0.22 -0.04 1.90 1.96 1shpA14 ARG 54 HB3 -0.02 0.00 0.13 -0.04 1.80 1.86 1shpA14 ARG 54 HG2 0.02 0.04 -0.06 -0.04 1.67 1.63 1shpA14 ARG 54 HG3 0.00 -0.08 -0.01 -0.04 1.67 1.54 1shpA14 ARG 54 HD2 0.15 -0.15 0.00 -0.04 3.22 3.18 1shpA14 ARG 54 HD3 0.06 -0.02 0.05 -0.04 3.22 3.26 1shpA14 ALA 55 H -0.12 0.47 -0.44 -0.55 8.40 7.76 1shpA14 ALA 55 HA -0.07 0.13 0.41 -0.75 4.34 4.06 1shpA14 ALA 55 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38