============================================================================= 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 13.752 -1.803 -1.909 -99.200 -91.000 PHE 16 1.000 9.657 -7.954 1.058 -99.200 -91.000 PHE 19 1.000 2.143 1.347 -7.744 -99.200 -91.000 TYR 20 0.840 0.197 4.815 0.067 -99.200 -91.000 PHE 21 1.000 -7.600 5.741 -2.539 -99.200 -91.000 PHE 31 1.000 2.936 0.293 0.811 -99.200 -91.000 TYR 33 0.840 4.115 -6.047 2.549 -99.200 -91.000 PHE 43 1.000 -4.689 -3.086 -2.867 -99.200 -91.000 HIS 47 0.900 -4.802 -4.337 -13.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA18 SER 1 HA 0.01 -0.03 0.23 -0.75 4.49 3.95 1shpA18 SER 1 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 1shpA18 SER 1 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 1shpA18 ILE 2 H 0.03 0.18 0.09 -0.55 8.25 8.00 1shpA18 ILE 2 HA 0.03 0.04 0.20 -0.75 4.18 3.69 1shpA18 ILE 2 HB 0.02 -0.05 -0.01 -0.04 1.89 1.81 1shpA18 ILE 2 HG12 0.13 0.03 -0.05 -0.04 1.49 1.57 1shpA18 ILE 2 HG13 0.09 -0.05 0.00 -0.04 1.21 1.21 1shpA18 ILE 2 HG23 0.02 0.01 0.08 -0.04 0.93 0.99 1shpA18 ILE 2 HD13 0.28 0.03 -0.24 -0.04 0.88 0.91 1shpA18 CYS 3 H 0.05 0.33 0.37 -0.55 8.50 8.70 1shpA18 CYS 3 HA 0.27 0.11 0.48 -0.75 4.58 4.68 1shpA18 CYS 3 HB2 -0.07 0.04 0.09 -0.04 2.97 2.99 1shpA18 CYS 3 HB3 -0.28 0.00 0.05 -0.04 2.97 2.70 1shpA18 SER 4 H 0.07 0.49 -0.25 -0.55 8.46 8.23 1shpA18 SER 4 HA 0.11 0.07 0.70 -0.75 4.49 4.61 1shpA18 SER 4 HB2 0.04 0.10 0.10 -0.04 3.95 4.15 1shpA18 SER 4 HB3 0.04 -0.02 -0.07 -0.04 3.93 3.84 1shpA18 GLU 5 H 0.05 -0.05 -0.33 -0.55 8.60 7.72 1shpA18 GLU 5 HA 0.01 0.02 0.27 -0.75 4.29 3.84 1shpA18 GLU 5 HB2 0.00 -0.02 0.18 -0.04 2.09 2.22 1shpA18 GLU 5 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 1shpA18 GLU 5 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 1shpA18 GLU 5 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 1shpA18 PRO 6 HA 0.09 0.14 0.28 -0.51 4.44 4.44 1shpA18 PRO 6 HB2 -0.04 -0.01 0.12 -0.04 2.28 2.30 1shpA18 PRO 6 HB3 0.04 -0.07 0.17 -0.04 2.02 2.12 1shpA18 PRO 6 HG2 -0.06 0.09 -0.03 -0.04 2.03 1.98 1shpA18 PRO 6 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.03 1shpA18 PRO 6 HD2 -0.02 0.00 0.16 -0.04 3.68 3.78 1shpA18 PRO 6 HD3 0.01 0.31 0.30 -0.04 3.65 4.23 1shpA18 LYS 7 H -0.57 0.01 0.10 -0.55 8.42 7.41 1shpA18 LYS 7 HA -1.16 0.07 0.38 -0.75 4.32 2.85 1shpA18 LYS 7 HB2 -2.76 0.03 -0.02 -0.04 1.87 -0.92 1shpA18 LYS 7 HB3 -1.21 -0.07 0.08 -0.04 1.79 0.55 1shpA18 LYS 7 HG2 -0.36 -0.01 -0.62 -0.04 1.46 0.43 1shpA18 LYS 7 HG3 -0.57 -0.01 -0.20 -0.04 1.46 0.65 1shpA18 LYS 7 HD2 -0.11 -0.02 -0.07 -0.04 1.69 1.44 1shpA18 LYS 7 HD3 -0.31 0.05 -0.04 -0.04 1.68 1.34 1shpA18 LYS 7 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.86 1shpA18 LYS 7 HE3 -0.18 -0.03 -0.00 -0.04 2.99 2.73 1shpA18 LYS 8 H -0.42 0.28 0.06 -0.55 8.42 7.78 1shpA18 LYS 8 HA -0.08 0.02 0.52 -0.75 4.32 4.02 1shpA18 LYS 8 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.77 1shpA18 LYS 8 HB3 -0.09 0.15 -0.16 -0.04 1.79 1.65 1shpA18 LYS 8 HG2 -0.12 0.10 -0.15 -0.04 1.46 1.25 1shpA18 LYS 8 HG3 -0.01 -0.03 -0.24 -0.04 1.46 1.13 1shpA18 LYS 8 HD2 -0.03 0.00 -0.08 -0.04 1.69 1.54 1shpA18 LYS 8 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.50 1shpA18 LYS 8 HE2 -0.03 -0.07 -0.06 -0.04 2.99 2.79 1shpA18 LYS 8 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.78 1shpA18 VAL 9 H 0.06 0.14 0.14 -0.55 8.24 8.02 1shpA18 VAL 9 HA 0.29 0.17 0.52 -0.75 4.13 4.36 1shpA18 VAL 9 HB 0.07 -0.02 0.20 -0.04 2.12 2.33 1shpA18 VAL 9 HG13 0.08 0.01 -0.07 -0.04 0.97 0.96 1shpA18 VAL 9 HG23 0.09 0.03 0.10 -0.04 0.95 1.12 1shpA18 GLY 10 H 0.08 0.25 0.12 -0.55 8.43 8.34 1shpA18 GLY 10 HA2 0.10 0.05 0.36 -0.51 4.01 4.02 1shpA18 GLY 10 HA3 0.11 0.12 0.70 -0.51 4.01 4.44 1shpA18 ARG 11 H 0.04 0.59 0.23 -0.55 8.46 8.77 1shpA18 ARG 11 HA 0.02 0.16 0.77 -0.75 4.34 4.54 1shpA18 ARG 11 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1shpA18 ARG 11 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 1shpA18 ARG 11 HG2 0.01 0.00 0.16 -0.04 1.67 1.80 1shpA18 ARG 11 HG3 0.01 0.02 0.06 -0.04 1.67 1.73 1shpA18 ARG 11 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 1shpA18 ARG 11 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1shpA18 CYS 12 H 0.03 0.27 -0.33 -0.55 8.50 7.93 1shpA18 CYS 12 HA 0.02 0.12 0.59 -0.75 4.58 4.55 1shpA18 CYS 12 HB2 0.01 0.13 -0.02 -0.04 2.97 3.05 1shpA18 CYS 12 HB3 0.02 -0.07 0.08 -0.04 2.97 2.96 1shpA18 LYS 13 H 0.02 0.08 0.10 -0.55 8.42 8.06 1shpA18 LYS 13 HA 0.03 0.12 0.50 -0.75 4.32 4.21 1shpA18 LYS 13 HB2 0.00 -0.12 0.20 -0.04 1.87 1.92 1shpA18 LYS 13 HB3 0.01 0.12 0.06 -0.04 1.79 1.94 1shpA18 LYS 13 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 1shpA18 LYS 13 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1shpA18 LYS 13 HD2 0.00 0.01 0.01 -0.04 1.69 1.66 1shpA18 LYS 13 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.65 1shpA18 LYS 13 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1shpA18 LYS 13 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 1shpA18 GLY 14 H 0.00 -0.02 0.08 -0.55 8.43 7.94 1shpA18 GLY 14 HA2 -0.09 -0.01 0.28 -0.51 4.01 3.68 1shpA18 GLY 14 HA3 0.01 0.06 0.31 -0.51 4.01 3.88 1shpA18 TYR 15 H -0.85 0.10 -0.03 -0.55 8.29 6.97 1shpA18 TYR 15 HA -0.22 0.15 0.41 -0.75 4.56 4.15 1shpA18 TYR 15 HB2 -0.20 0.08 -0.08 -0.04 3.06 2.83 1shpA18 TYR 15 HB3 -0.32 -0.05 0.13 -0.04 2.98 2.69 1shpA18 TYR 15 HD2 -0.13 0.02 0.07 -0.04 7.15 7.07 1shpA18 TYR 15 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.73 1shpA18 PHE 16 H -0.25 0.68 0.10 -0.55 8.34 8.32 1shpA18 PHE 16 HA -0.20 0.19 0.89 -0.75 4.62 4.74 1shpA18 PHE 16 HB2 -0.15 -0.04 0.06 -0.04 3.15 2.98 1shpA18 PHE 16 HB3 -0.03 0.05 -0.01 -0.04 3.06 3.03 1shpA18 PHE 16 HD2 -0.21 0.07 -0.17 -0.04 7.28 6.93 1shpA18 PHE 16 HE2 -0.11 0.04 -0.17 -0.04 7.38 7.09 1shpA18 PHE 16 HZ -0.07 0.01 -0.07 -0.04 7.32 7.14 1shpA18 PRO 17 HA -0.28 0.11 0.60 -0.51 4.44 4.36 1shpA18 PRO 17 HB2 -0.09 0.04 0.07 -0.04 2.28 2.26 1shpA18 PRO 17 HB3 -0.25 -0.02 0.09 -0.04 2.02 1.80 1shpA18 PRO 17 HG2 -0.05 0.02 0.18 -0.04 2.03 2.13 1shpA18 PRO 17 HG3 -0.14 0.01 0.09 -0.04 2.03 1.95 1shpA18 PRO 17 HD2 -0.15 0.09 0.25 -0.04 3.68 3.83 1shpA18 PRO 17 HD3 -0.69 0.16 -0.01 -0.04 3.65 3.07 1shpA18 ARG 18 H -0.37 0.71 0.53 -0.55 8.46 8.78 1shpA18 ARG 18 HA 0.09 0.19 0.71 -0.75 4.34 4.58 1shpA18 ARG 18 HB2 -1.09 -0.01 -0.02 -0.04 1.90 0.74 1shpA18 ARG 18 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.72 1shpA18 ARG 18 HG2 -0.02 0.04 -0.35 -0.04 1.67 1.29 1shpA18 ARG 18 HG3 -0.32 -0.04 -0.14 -0.04 1.67 1.13 1shpA18 ARG 18 HD2 0.00 -0.03 -0.24 -0.04 3.22 2.92 1shpA18 ARG 18 HD3 0.07 0.08 -0.46 -0.04 3.22 2.87 1shpA18 PHE 19 H 0.42 0.73 0.29 -0.55 8.34 9.23 1shpA18 PHE 19 HA 0.39 0.20 0.80 -0.75 4.62 5.27 1shpA18 PHE 19 HB2 0.23 0.01 -0.34 -0.04 3.15 3.01 1shpA18 PHE 19 HB3 0.22 -0.02 -0.29 -0.04 3.06 2.93 1shpA18 PHE 19 HD2 0.09 0.14 -0.40 -0.04 7.28 7.07 1shpA18 PHE 19 HE2 0.05 0.08 -0.07 -0.04 7.38 7.40 1shpA18 PHE 19 HZ 0.05 0.03 -0.01 -0.04 7.32 7.35 1shpA18 TYR 20 H 0.46 0.79 0.31 -0.55 8.29 9.30 1shpA18 TYR 20 HA 0.25 0.09 0.55 -0.75 4.56 4.70 1shpA18 TYR 20 HB2 -0.18 0.14 -0.04 -0.04 3.06 2.95 1shpA18 TYR 20 HB3 -0.58 0.06 -0.10 -0.04 2.98 2.32 1shpA18 TYR 20 HD2 -0.06 0.14 -0.24 -0.04 7.15 6.95 1shpA18 TYR 20 HE2 -0.09 0.08 -0.07 -0.04 6.85 6.73 1shpA18 PHE 21 H 0.41 0.21 0.02 -0.55 8.34 8.43 1shpA18 PHE 21 HA -0.05 0.14 0.84 -0.75 4.62 4.80 1shpA18 PHE 21 HB2 0.09 -0.04 0.06 -0.04 3.15 3.22 1shpA18 PHE 21 HB3 0.11 0.02 0.14 -0.04 3.06 3.30 1shpA18 PHE 21 HD2 0.01 0.12 -0.13 -0.04 7.28 7.23 1shpA18 PHE 21 HE2 -0.01 0.03 -0.26 -0.04 7.38 7.10 1shpA18 PHE 21 HZ -0.01 0.01 -0.12 -0.04 7.32 7.15 1shpA18 ASP 22 H -0.78 0.70 0.30 -0.55 8.40 8.07 1shpA18 ASP 22 HA -0.20 0.04 0.69 -0.75 4.63 4.41 1shpA18 ASP 22 HB2 -1.17 0.08 0.07 -0.04 2.71 1.65 1shpA18 ASP 22 HB3 -0.53 0.05 0.16 -0.04 2.70 2.34 1shpA18 SER 23 H -0.10 0.14 0.21 -0.55 8.46 8.16 1shpA18 SER 23 HA -0.21 0.12 0.58 -0.75 4.49 4.23 1shpA18 SER 23 HB2 0.18 0.39 0.15 -0.04 3.95 4.63 1shpA18 SER 23 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 1shpA18 GLU 24 H -0.07 -0.04 -0.02 -0.55 8.60 7.92 1shpA18 GLU 24 HA -0.02 0.14 0.35 -0.75 4.29 4.00 1shpA18 GLU 24 HB2 -0.03 -0.09 0.10 -0.04 2.09 2.03 1shpA18 GLU 24 HB3 -0.01 0.07 0.03 -0.04 1.99 2.03 1shpA18 GLU 24 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1shpA18 GLU 24 HG3 0.00 0.07 0.04 -0.04 2.34 2.41 1shpA18 THR 25 H -0.12 -0.07 -0.22 -0.55 8.28 7.32 1shpA18 THR 25 HA -0.05 0.15 0.61 -0.75 4.39 4.35 1shpA18 THR 25 HB -0.08 0.04 -0.07 -0.04 4.32 4.17 1shpA18 THR 25 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 1shpA18 GLY 26 H -0.27 -0.01 -0.35 -0.55 8.43 7.26 1shpA18 GLY 26 HA2 -0.25 0.05 0.37 -0.51 4.01 3.67 1shpA18 GLY 26 HA3 0.02 0.06 0.46 -0.51 4.01 4.04 1shpA18 LYS 27 H -0.64 0.61 0.23 -0.55 8.42 8.07 1shpA18 LYS 27 HA -0.02 -0.02 0.70 -0.75 4.32 4.24 1shpA18 LYS 27 HB2 -0.19 -0.08 -0.13 -0.04 1.87 1.42 1shpA18 LYS 27 HB3 -0.07 0.08 0.04 -0.04 1.79 1.79 1shpA18 LYS 27 HG2 -0.10 0.01 -0.88 -0.04 1.46 0.45 1shpA18 LYS 27 HG3 -0.06 -0.03 -0.16 -0.04 1.46 1.17 1shpA18 LYS 27 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.57 1shpA18 LYS 27 HD3 -0.00 0.01 0.09 -0.04 1.68 1.74 1shpA18 LYS 27 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 1shpA18 LYS 27 HE3 0.01 -0.09 0.01 -0.04 2.99 2.88 1shpA18 CYS 28 H 0.03 -0.01 0.23 -0.55 8.50 8.19 1shpA18 CYS 28 HA -0.02 0.20 0.98 -0.75 4.58 4.99 1shpA18 CYS 28 HB2 0.09 0.04 0.11 -0.04 2.97 3.16 1shpA18 CYS 28 HB3 0.20 -0.08 -0.00 -0.04 2.97 3.05 1shpA18 THR 29 H -0.07 0.69 0.35 -0.55 8.28 8.70 1shpA18 THR 29 HA -0.01 0.12 0.77 -0.75 4.39 4.52 1shpA18 THR 29 HB -0.80 -0.04 0.01 -0.04 4.32 3.45 1shpA18 THR 29 HG23 -0.01 0.05 -0.00 -0.04 1.22 1.23 1shpA18 PRO 30 HA -0.65 0.21 0.77 -0.51 4.44 4.26 1shpA18 PRO 30 HB2 -0.26 0.03 0.03 -0.04 2.28 2.05 1shpA18 PRO 30 HB3 -0.89 -0.01 0.11 -0.04 2.02 1.19 1shpA18 PRO 30 HG2 -0.08 0.03 0.07 -0.04 2.03 2.01 1shpA18 PRO 30 HG3 -0.15 0.02 0.07 -0.04 2.03 1.94 1shpA18 PRO 30 HD2 -0.06 0.10 0.26 -0.04 3.68 3.93 1shpA18 PRO 30 HD3 -0.18 0.10 0.16 -0.04 3.65 3.68 1shpA18 PHE 31 H -0.02 0.82 0.36 -0.55 8.34 8.95 1shpA18 PHE 31 HA -0.02 0.06 0.37 -0.75 4.62 4.28 1shpA18 PHE 31 HB2 -0.14 -0.02 0.01 -0.04 3.15 2.96 1shpA18 PHE 31 HB3 -0.02 0.08 -0.29 -0.04 3.06 2.80 1shpA18 PHE 31 HD2 0.04 0.05 -0.46 -0.04 7.28 6.87 1shpA18 PHE 31 HE2 0.00 0.14 -0.27 -0.04 7.38 7.21 1shpA18 PHE 31 HZ -0.22 0.03 -0.07 -0.04 7.32 7.02 1shpA18 ILE 32 H 0.08 0.16 0.07 -0.55 8.25 8.02 1shpA18 ILE 32 HA -0.28 0.13 0.74 -0.75 4.18 4.02 1shpA18 ILE 32 HB 0.03 -0.04 0.12 -0.04 1.89 1.96 1shpA18 ILE 32 HG12 0.11 0.02 -0.03 -0.04 1.49 1.55 1shpA18 ILE 32 HG13 -0.40 -0.00 -0.13 -0.04 1.21 0.64 1shpA18 ILE 32 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 1shpA18 ILE 32 HD13 -0.05 0.00 -0.21 -0.04 0.88 0.59 1shpA18 TYR 33 H -0.26 0.72 0.29 -0.55 8.29 8.49 1shpA18 TYR 33 HA -0.01 0.20 0.81 -0.75 4.56 4.81 1shpA18 TYR 33 HB2 -0.53 0.01 0.05 -0.04 3.06 2.55 1shpA18 TYR 33 HB3 -0.26 0.21 0.16 -0.04 2.98 3.05 1shpA18 TYR 33 HD2 -0.01 0.18 0.04 -0.04 7.15 7.32 1shpA18 TYR 33 HE2 -0.10 -0.00 -0.22 -0.04 6.85 6.49 1shpA18 GLY 34 H 0.19 0.79 0.23 -0.55 8.43 9.09 1shpA18 GLY 34 HA2 0.08 0.09 0.56 -0.51 4.01 4.24 1shpA18 GLY 34 HA3 0.03 0.23 0.04 -0.51 4.01 3.80 1shpA18 GLY 35 H -1.67 0.17 -0.21 -0.55 8.43 6.18 1shpA18 GLY 35 HA2 -1.44 0.05 0.26 -0.51 4.01 2.38 1shpA18 GLY 35 HA3 -0.59 0.09 0.30 -0.51 4.01 3.30 1shpA18 CYS 36 H -0.13 0.55 -0.54 -0.55 8.50 7.83 1shpA18 CYS 36 HA -0.02 0.13 0.42 -0.75 4.58 4.35 1shpA18 CYS 36 HB2 -0.01 0.04 -0.01 -0.04 2.97 2.95 1shpA18 CYS 36 HB3 -0.03 0.06 0.03 -0.04 2.97 2.99 1shpA18 GLY 37 H 0.05 0.25 0.10 -0.55 8.43 8.28 1shpA18 GLY 37 HA2 0.04 0.04 0.34 -0.51 4.01 3.93 1shpA18 GLY 37 HA3 0.05 0.05 0.46 -0.51 4.01 4.06 1shpA18 GLY 38 H 0.16 0.33 -0.14 -0.55 8.43 8.23 1shpA18 GLY 38 HA2 0.19 0.13 0.03 -0.51 4.01 3.85 1shpA18 GLY 38 HA3 0.21 -0.01 0.29 -0.51 4.01 3.99 1shpA18 ASN 39 H -0.08 0.35 0.20 -0.55 8.53 8.46 1shpA18 ASN 39 HA -0.03 0.09 0.16 -0.75 4.76 4.23 1shpA18 ASN 39 HB2 -0.05 -0.18 0.18 -0.04 2.88 2.79 1shpA18 ASN 39 HB3 -0.04 0.21 0.27 -0.04 2.79 3.19 1shpA18 ASN 39 HD21 -0.06 -0.13 -0.12 -0.04 7.03 6.68 1shpA18 ASN 39 HD22 -0.14 0.42 -0.28 -0.04 7.74 7.70 1shpA18 GLY 40 H -0.07 0.15 0.13 -0.55 8.43 8.10 1shpA18 GLY 40 HA2 -0.13 0.12 0.46 -0.51 4.01 3.94 1shpA18 GLY 40 HA3 -0.08 0.00 0.34 -0.51 4.01 3.76 1shpA18 ASN 41 H -0.14 0.10 -0.21 -0.55 8.53 7.74 1shpA18 ASN 41 HA -0.47 0.02 0.46 -0.75 4.76 4.02 1shpA18 ASN 41 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 1shpA18 ASN 41 HB3 -0.06 0.15 0.13 -0.04 2.79 2.97 1shpA18 ASN 41 HD21 0.14 0.72 0.07 -0.04 7.03 7.91 1shpA18 ASN 41 HD22 0.29 0.35 0.09 -0.04 7.74 8.43 1shpA18 ASN 42 H -1.10 0.56 0.06 -0.55 8.53 7.51 1shpA18 ASN 42 HA 0.14 0.10 0.66 -0.75 4.76 4.90 1shpA18 ASN 42 HB2 -0.20 0.02 -0.54 -0.04 2.88 2.11 1shpA18 ASN 42 HB3 -0.36 0.08 0.00 -0.04 2.79 2.47 1shpA18 ASN 42 HD21 -2.37 -0.11 -0.01 -0.04 7.03 4.49 1shpA18 ASN 42 HD22 -0.23 0.04 -0.04 -0.04 7.74 7.46 1shpA18 PHE 43 H 0.22 0.80 0.31 -0.55 8.34 9.12 1shpA18 PHE 43 HA 0.06 0.12 0.65 -0.75 4.62 4.70 1shpA18 PHE 43 HB2 0.19 0.10 0.02 -0.04 3.15 3.42 1shpA18 PHE 43 HB3 0.07 -0.16 0.01 -0.04 3.06 2.93 1shpA18 PHE 43 HD2 0.10 -0.01 -0.10 -0.04 7.28 7.23 1shpA18 PHE 43 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 1shpA18 PHE 43 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1shpA18 GLU 44 H 0.22 0.14 0.20 -0.55 8.60 8.61 1shpA18 GLU 44 HA 0.17 0.18 0.43 -0.75 4.29 4.31 1shpA18 GLU 44 HB2 0.11 0.05 0.16 -0.04 2.09 2.37 1shpA18 GLU 44 HB3 0.11 -0.08 0.14 -0.04 1.99 2.12 1shpA18 GLU 44 HG2 0.08 -0.06 -0.06 -0.04 2.34 2.26 1shpA18 GLU 44 HG3 0.11 0.10 0.12 -0.04 2.34 2.63 1shpA18 THR 45 H 0.09 0.01 -0.10 -0.55 8.28 7.74 1shpA18 THR 45 HA -0.38 0.28 0.77 -0.75 4.39 4.31 1shpA18 THR 45 HB -0.16 -0.07 0.05 -0.04 4.32 4.10 1shpA18 THR 45 HG23 0.02 0.06 -0.18 -0.04 1.22 1.09 1shpA18 LEU 46 H -1.40 0.25 0.08 -0.55 8.37 6.74 1shpA18 LEU 46 HA -0.36 0.10 0.54 -0.75 4.35 3.88 1shpA18 LEU 46 HB2 -0.24 0.09 0.03 -0.04 1.64 1.47 1shpA18 LEU 46 HB3 -0.36 -0.01 0.09 -0.04 1.64 1.31 1shpA18 LEU 46 HG -0.10 -0.02 -0.48 -0.04 1.64 1.00 1shpA18 LEU 46 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 1shpA18 LEU 46 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 1shpA18 HIS 47 H -0.14 0.11 -0.14 -0.55 8.41 7.69 1shpA18 HIS 47 HA -0.11 0.12 0.25 -0.75 4.63 4.13 1shpA18 HIS 47 HB2 -0.09 0.06 0.05 -0.04 3.26 3.25 1shpA18 HIS 47 HB3 -0.11 -0.08 0.04 -0.04 3.20 3.01 1shpA18 HIS 47 HD2 -0.06 -0.07 -0.14 -0.04 6.97 6.65 1shpA18 HIS 47 HE1 -0.05 0.04 -0.05 -0.04 7.75 7.65 1shpA18 GLN 48 H -0.12 -0.01 -0.45 -0.55 8.47 7.34 1shpA18 GLN 48 HA -0.41 0.11 0.36 -0.75 4.36 3.66 1shpA18 GLN 48 HB2 0.00 -0.02 0.08 -0.04 2.15 2.16 1shpA18 GLN 48 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.02 1shpA18 GLN 48 HG2 -0.43 0.07 -0.16 -0.04 2.40 1.83 1shpA18 GLN 48 HG3 -0.12 0.05 0.02 -0.04 2.39 2.30 1shpA18 GLN 48 HE21 0.12 0.05 0.01 -0.04 6.97 7.11 1shpA18 GLN 48 HE22 0.18 0.04 0.06 -0.04 7.69 7.93 1shpA18 CYS 49 H -0.21 0.46 -0.10 -0.55 8.50 8.09 1shpA18 CYS 49 HA -0.80 0.01 0.28 -0.75 4.58 3.31 1shpA18 CYS 49 HB2 0.26 -0.02 -0.13 -0.04 2.97 3.05 1shpA18 CYS 49 HB3 0.01 0.03 0.09 -0.04 2.97 3.06 1shpA18 ARG 50 H -0.17 0.71 -0.20 -0.55 8.46 8.24 1shpA18 ARG 50 HA -0.07 -0.03 0.13 -0.75 4.34 3.62 1shpA18 ARG 50 HB2 -0.08 0.00 -0.10 -0.04 1.90 1.69 1shpA18 ARG 50 HB3 -0.17 0.06 -0.01 -0.04 1.80 1.64 1shpA18 ARG 50 HG2 -0.05 -0.08 -0.13 -0.04 1.67 1.37 1shpA18 ARG 50 HG3 -0.09 0.06 -0.32 -0.04 1.67 1.28 1shpA18 ARG 50 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1shpA18 ARG 50 HD3 -0.04 -0.05 -0.11 -0.04 3.22 2.97 1shpA18 ALA 51 H -0.33 0.53 -0.17 -0.55 8.40 7.88 1shpA18 ALA 51 HA -0.18 -0.01 0.32 -0.75 4.34 3.72 1shpA18 ALA 51 HB3 -0.35 -0.02 0.09 -0.04 1.41 1.09 1shpA18 ILE 52 H -0.35 0.54 -0.22 -0.55 8.25 7.66 1shpA18 ILE 52 HA -0.17 0.00 0.51 -0.75 4.18 3.77 1shpA18 ILE 52 HB -0.54 0.05 0.09 -0.04 1.89 1.45 1shpA18 ILE 52 HG12 -0.43 0.10 0.01 -0.04 1.49 1.14 1shpA18 ILE 52 HG13 -0.64 -0.09 -0.05 -0.04 1.21 0.39 1shpA18 ILE 52 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1shpA18 ILE 52 HD13 -0.08 -0.01 -0.02 -0.04 0.88 0.72 1shpA18 CYS 53 H -0.22 0.55 -0.12 -0.55 8.50 8.16 1shpA18 CYS 53 HA -0.21 0.11 0.80 -0.75 4.58 4.53 1shpA18 CYS 53 HB2 -0.31 0.01 0.10 -0.04 2.97 2.72 1shpA18 CYS 53 HB3 -0.72 -0.01 0.04 -0.04 2.97 2.23 1shpA18 ARG 54 H -0.17 0.18 0.11 -0.55 8.46 8.02 1shpA18 ARG 54 HA -0.05 0.12 0.67 -0.75 4.34 4.32 1shpA18 ARG 54 HB2 -0.10 0.21 -0.20 -0.04 1.90 1.76 1shpA18 ARG 54 HB3 -0.21 -0.05 -0.26 -0.04 1.80 1.24 1shpA18 ARG 54 HG2 0.02 -0.14 0.02 -0.04 1.67 1.53 1shpA18 ARG 54 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.57 1shpA18 ARG 54 HD2 0.26 -0.05 -0.58 -0.04 3.22 2.80 1shpA18 ARG 54 HD3 0.10 0.01 -0.12 -0.04 3.22 3.17 1shpA18 ALA 55 H 0.02 0.14 0.05 -0.55 8.40 8.07 1shpA18 ALA 55 HA 0.04 0.05 0.21 -0.75 4.34 3.88 1shpA18 ALA 55 HB3 0.09 0.08 0.02 -0.04 1.41 1.56