============================================================================= 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 13.192 -2.321 -2.702 -99.200 -91.000 PHE 16 1.000 8.848 -8.521 0.893 -99.200 -91.000 PHE 19 1.000 2.359 1.266 -7.889 -99.200 -91.000 TYR 20 0.840 0.439 4.286 -0.318 -99.200 -91.000 PHE 21 1.000 -7.667 5.592 -2.626 -99.200 -91.000 PHE 31 1.000 2.773 0.173 0.950 -99.200 -91.000 TYR 33 0.840 3.364 -5.682 3.050 -99.200 -91.000 PHE 43 1.000 -4.872 -2.646 -3.115 -99.200 -91.000 HIS 47 0.900 -3.770 -4.732 -12.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA15 SER 1 HA 0.01 -0.03 0.25 -0.75 4.49 3.97 1shpA15 SER 1 HB2 -0.00 0.07 0.07 -0.04 3.95 4.05 1shpA15 SER 1 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1shpA15 ILE 2 H 0.02 0.20 0.10 -0.55 8.25 8.02 1shpA15 ILE 2 HA 0.05 0.01 0.12 -0.75 4.18 3.60 1shpA15 ILE 2 HB 0.14 0.06 -0.24 -0.04 1.89 1.80 1shpA15 ILE 2 HG12 0.20 0.04 -0.30 -0.04 1.49 1.40 1shpA15 ILE 2 HG13 0.22 0.04 -0.06 -0.04 1.21 1.36 1shpA15 ILE 2 HG23 0.04 0.02 0.05 -0.04 0.93 0.99 1shpA15 ILE 2 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1shpA15 CYS 3 H -0.00 0.03 -0.45 -0.55 8.50 7.52 1shpA15 CYS 3 HA 0.04 0.17 0.78 -0.75 4.58 4.81 1shpA15 CYS 3 HB2 -0.17 -0.00 -0.04 -0.04 2.97 2.71 1shpA15 CYS 3 HB3 -0.62 0.06 0.07 -0.04 2.97 2.43 1shpA15 SER 4 H 0.04 0.34 -0.07 -0.55 8.46 8.23 1shpA15 SER 4 HA 0.09 0.11 0.72 -0.75 4.49 4.65 1shpA15 SER 4 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 1shpA15 SER 4 HB3 0.03 -0.00 -0.03 -0.04 3.93 3.89 1shpA15 GLU 5 H 0.06 0.35 0.15 -0.55 8.60 8.61 1shpA15 GLU 5 HA 0.03 0.06 0.50 -0.75 4.29 4.13 1shpA15 GLU 5 HB2 0.04 -0.11 0.06 -0.04 2.09 2.04 1shpA15 GLU 5 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 1shpA15 GLU 5 HG2 0.01 0.01 0.03 -0.04 2.34 2.36 1shpA15 GLU 5 HG3 0.02 0.16 0.03 -0.04 2.34 2.51 1shpA15 PRO 6 HA 0.10 0.12 0.69 -0.51 4.44 4.84 1shpA15 PRO 6 HB2 -0.00 0.03 0.10 -0.04 2.28 2.37 1shpA15 PRO 6 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 1shpA15 PRO 6 HG2 -0.01 0.13 -0.12 -0.04 2.03 1.99 1shpA15 PRO 6 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 1shpA15 PRO 6 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 1shpA15 PRO 6 HD3 0.03 0.26 0.25 -0.04 3.65 4.15 1shpA15 LYS 7 H -0.09 -0.01 0.11 -0.55 8.42 7.87 1shpA15 LYS 7 HA -0.63 0.15 0.68 -0.75 4.32 3.77 1shpA15 LYS 7 HB2 -2.25 0.03 0.04 -0.04 1.87 -0.34 1shpA15 LYS 7 HB3 -0.92 -0.11 0.09 -0.04 1.79 0.80 1shpA15 LYS 7 HG2 -0.18 0.12 -0.28 -0.04 1.46 1.08 1shpA15 LYS 7 HG3 -0.48 -0.03 -0.07 -0.04 1.46 0.84 1shpA15 LYS 7 HD2 -0.15 -0.02 -0.18 -0.04 1.69 1.31 1shpA15 LYS 7 HD3 -0.11 -0.02 -0.13 -0.04 1.68 1.38 1shpA15 LYS 7 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1shpA15 LYS 7 HE3 -0.33 0.04 -0.03 -0.04 2.99 2.62 1shpA15 LYS 8 H -0.03 0.48 0.27 -0.55 8.42 8.59 1shpA15 LYS 8 HA -0.00 0.02 0.33 -0.75 4.32 3.91 1shpA15 LYS 8 HB2 0.04 -0.10 -0.02 -0.04 1.87 1.74 1shpA15 LYS 8 HB3 0.01 0.05 0.00 -0.04 1.79 1.81 1shpA15 LYS 8 HG2 0.04 -0.05 -0.13 -0.04 1.46 1.28 1shpA15 LYS 8 HG3 0.01 0.12 -0.22 -0.04 1.46 1.33 1shpA15 LYS 8 HD2 0.24 -0.07 -0.25 -0.04 1.69 1.58 1shpA15 LYS 8 HD3 0.13 0.22 -0.10 -0.04 1.68 1.88 1shpA15 LYS 8 HE2 0.09 -0.08 -0.20 -0.04 2.99 2.76 1shpA15 LYS 8 HE3 0.09 -0.00 -0.05 -0.04 2.99 2.99 1shpA15 VAL 9 H 0.04 0.02 0.01 -0.55 8.24 7.76 1shpA15 VAL 9 HA 0.09 0.40 0.62 -0.75 4.13 4.49 1shpA15 VAL 9 HB 0.01 -0.13 0.25 -0.04 2.12 2.20 1shpA15 VAL 9 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 1shpA15 VAL 9 HG23 0.05 0.04 -0.06 -0.04 0.95 0.94 1shpA15 GLY 10 H -0.00 0.24 0.24 -0.55 8.43 8.36 1shpA15 GLY 10 HA2 -0.01 0.03 0.36 -0.51 4.01 3.89 1shpA15 GLY 10 HA3 -0.03 0.14 0.33 -0.51 4.01 3.94 1shpA15 ARG 11 H -0.02 0.16 0.04 -0.55 8.46 8.09 1shpA15 ARG 11 HA -0.01 0.14 0.64 -0.75 4.34 4.35 1shpA15 ARG 11 HB2 -0.01 -0.01 0.20 -0.04 1.90 2.04 1shpA15 ARG 11 HB3 -0.01 0.03 0.19 -0.04 1.80 1.97 1shpA15 ARG 11 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 1shpA15 ARG 11 HG3 -0.00 0.03 0.01 -0.04 1.67 1.67 1shpA15 ARG 11 HD2 -0.00 0.04 0.01 -0.04 3.22 3.22 1shpA15 ARG 11 HD3 -0.01 -0.11 0.03 -0.04 3.22 3.10 1shpA15 CYS 12 H -0.02 0.69 -0.19 -0.55 8.50 8.42 1shpA15 CYS 12 HA -0.02 0.12 0.69 -0.75 4.58 4.61 1shpA15 CYS 12 HB2 -0.07 0.05 -0.26 -0.04 2.97 2.65 1shpA15 CYS 12 HB3 -0.05 0.06 -0.05 -0.04 2.97 2.89 1shpA15 LYS 13 H -0.00 0.19 0.01 -0.55 8.42 8.06 1shpA15 LYS 13 HA 0.00 0.15 0.70 -0.75 4.32 4.42 1shpA15 LYS 13 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 1shpA15 LYS 13 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 1shpA15 LYS 13 HG2 -0.00 0.03 -0.52 -0.04 1.46 0.92 1shpA15 LYS 13 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1shpA15 LYS 13 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1shpA15 LYS 13 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1shpA15 LYS 13 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1shpA15 LYS 13 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 1shpA15 GLY 14 H 0.03 0.25 -0.00 -0.55 8.43 8.16 1shpA15 GLY 14 HA2 0.00 0.14 0.66 -0.51 4.01 4.31 1shpA15 GLY 14 HA3 0.18 0.09 0.21 -0.51 4.01 3.99 1shpA15 TYR 15 H -0.10 0.22 -0.00 -0.55 8.29 7.87 1shpA15 TYR 15 HA -0.10 0.08 0.41 -0.75 4.56 4.20 1shpA15 TYR 15 HB2 -0.11 0.01 0.04 -0.04 3.06 2.97 1shpA15 TYR 15 HB3 -0.19 0.02 0.19 -0.04 2.98 2.97 1shpA15 TYR 15 HD2 -0.09 -0.00 0.02 -0.04 7.15 7.04 1shpA15 TYR 15 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.77 1shpA15 PHE 16 H -0.06 0.39 0.05 -0.55 8.34 8.17 1shpA15 PHE 16 HA -0.20 0.25 0.78 -0.75 4.62 4.69 1shpA15 PHE 16 HB2 -0.10 -0.21 0.17 -0.04 3.15 2.97 1shpA15 PHE 16 HB3 0.01 0.11 0.02 -0.04 3.06 3.16 1shpA15 PHE 16 HD2 -0.08 0.02 -0.24 -0.04 7.28 6.94 1shpA15 PHE 16 HE2 -0.04 0.03 -0.12 -0.04 7.38 7.20 1shpA15 PHE 16 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 1shpA15 PRO 17 HA -0.26 0.11 0.72 -0.51 4.44 4.51 1shpA15 PRO 17 HB2 -0.10 0.04 0.04 -0.04 2.28 2.22 1shpA15 PRO 17 HB3 -0.32 -0.02 0.08 -0.04 2.02 1.72 1shpA15 PRO 17 HG2 -0.13 0.03 0.16 -0.04 2.03 2.05 1shpA15 PRO 17 HG3 -0.28 0.02 0.07 -0.04 2.03 1.80 1shpA15 PRO 17 HD2 -0.38 0.14 0.20 -0.04 3.68 3.60 1shpA15 PRO 17 HD3 -1.47 0.09 -0.18 -0.04 3.65 2.05 1shpA15 ARG 18 H -0.16 0.75 0.52 -0.55 8.46 9.02 1shpA15 ARG 18 HA 0.18 0.17 0.73 -0.75 4.34 4.67 1shpA15 ARG 18 HB2 -0.34 -0.01 0.01 -0.04 1.90 1.53 1shpA15 ARG 18 HB3 0.24 0.06 0.07 -0.04 1.80 2.13 1shpA15 ARG 18 HG2 0.03 -0.02 -0.47 -0.04 1.67 1.17 1shpA15 ARG 18 HG3 -0.13 -0.02 -0.13 -0.04 1.67 1.35 1shpA15 ARG 18 HD2 0.10 0.04 -0.49 -0.04 3.22 2.83 1shpA15 ARG 18 HD3 0.11 0.09 0.01 -0.04 3.22 3.39 1shpA15 PHE 19 H 0.49 0.81 0.30 -0.55 8.34 9.39 1shpA15 PHE 19 HA 0.35 0.23 0.89 -0.75 4.62 5.34 1shpA15 PHE 19 HB2 0.21 -0.02 -0.38 -0.04 3.15 2.93 1shpA15 PHE 19 HB3 0.15 -0.02 -0.29 -0.04 3.06 2.86 1shpA15 PHE 19 HD2 0.08 0.14 -0.37 -0.04 7.28 7.09 1shpA15 PHE 19 HE2 0.06 0.10 -0.06 -0.04 7.38 7.44 1shpA15 PHE 19 HZ 0.06 0.05 -0.01 -0.04 7.32 7.38 1shpA15 TYR 20 H 0.08 0.77 0.35 -0.55 8.29 8.94 1shpA15 TYR 20 HA 0.29 0.04 0.47 -0.75 4.56 4.60 1shpA15 TYR 20 HB2 -0.28 0.14 -0.11 -0.04 3.06 2.76 1shpA15 TYR 20 HB3 -0.76 0.10 -0.27 -0.04 2.98 2.01 1shpA15 TYR 20 HD2 -0.16 0.04 -0.29 -0.04 7.15 6.70 1shpA15 TYR 20 HE2 -0.09 0.04 -0.28 -0.04 6.85 6.48 1shpA15 PHE 21 H 0.37 0.25 0.02 -0.55 8.34 8.44 1shpA15 PHE 21 HA -0.13 0.04 0.59 -0.75 4.62 4.35 1shpA15 PHE 21 HB2 0.00 -0.05 0.02 -0.04 3.15 3.08 1shpA15 PHE 21 HB3 0.08 0.14 0.19 -0.04 3.06 3.43 1shpA15 PHE 21 HD2 -0.03 0.00 -0.23 -0.04 7.28 6.98 1shpA15 PHE 21 HE2 -0.03 0.12 -0.13 -0.04 7.38 7.31 1shpA15 PHE 21 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 1shpA15 ASP 22 H -0.71 0.73 0.26 -0.55 8.40 8.13 1shpA15 ASP 22 HA 0.01 0.03 0.63 -0.75 4.63 4.55 1shpA15 ASP 22 HB2 -0.67 0.11 0.15 -0.04 2.71 2.26 1shpA15 ASP 22 HB3 -0.36 0.01 0.29 -0.04 2.70 2.60 1shpA15 SER 23 H 0.02 0.28 0.21 -0.55 8.46 8.42 1shpA15 SER 23 HA -0.07 0.11 0.61 -0.75 4.49 4.38 1shpA15 SER 23 HB2 0.26 0.30 0.05 -0.04 3.95 4.52 1shpA15 SER 23 HB3 0.10 0.01 0.02 -0.04 3.93 4.01 1shpA15 GLU 24 H -0.04 -0.09 -0.31 -0.55 8.60 7.61 1shpA15 GLU 24 HA 0.00 0.20 0.64 -0.75 4.29 4.38 1shpA15 GLU 24 HB2 0.01 -0.09 0.09 -0.04 2.09 2.07 1shpA15 GLU 24 HB3 0.01 0.06 0.02 -0.04 1.99 2.03 1shpA15 GLU 24 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 1shpA15 GLU 24 HG3 0.02 0.00 -0.08 -0.04 2.34 2.24 1shpA15 THR 25 H -0.07 -0.11 -0.06 -0.55 8.28 7.49 1shpA15 THR 25 HA -0.04 0.15 0.58 -0.75 4.39 4.33 1shpA15 THR 25 HB -0.06 0.05 -0.05 -0.04 4.32 4.21 1shpA15 THR 25 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 1shpA15 GLY 26 H -0.22 0.07 -0.07 -0.55 8.43 7.66 1shpA15 GLY 26 HA2 -0.39 0.06 0.36 -0.51 4.01 3.53 1shpA15 GLY 26 HA3 -0.09 0.07 0.50 -0.51 4.01 3.98 1shpA15 LYS 27 H -0.64 0.49 0.21 -0.55 8.42 7.92 1shpA15 LYS 27 HA -0.21 0.07 0.52 -0.75 4.32 3.94 1shpA15 LYS 27 HB2 -0.16 -0.06 -0.40 -0.04 1.87 1.21 1shpA15 LYS 27 HB3 -0.13 0.01 -0.16 -0.04 1.79 1.47 1shpA15 LYS 27 HG2 -0.05 -0.07 0.07 -0.04 1.46 1.37 1shpA15 LYS 27 HG3 -0.07 0.22 0.23 -0.04 1.46 1.80 1shpA15 LYS 27 HD2 -0.04 -0.06 -0.05 -0.04 1.69 1.50 1shpA15 LYS 27 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1shpA15 LYS 27 HE2 -0.07 -0.14 -0.22 -0.04 2.99 2.52 1shpA15 LYS 27 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.81 1shpA15 CYS 28 H -0.08 0.16 0.12 -0.55 8.50 8.15 1shpA15 CYS 28 HA -0.13 0.16 0.68 -0.75 4.58 4.55 1shpA15 CYS 28 HB2 0.01 0.03 0.14 -0.04 2.97 3.12 1shpA15 CYS 28 HB3 0.07 -0.07 -0.01 -0.04 2.97 2.92 1shpA15 THR 29 H -0.29 0.69 0.47 -0.55 8.28 8.59 1shpA15 THR 29 HA -0.01 0.15 0.78 -0.75 4.39 4.56 1shpA15 THR 29 HB -0.82 -0.02 0.11 -0.04 4.32 3.54 1shpA15 THR 29 HG23 0.07 0.04 -0.01 -0.04 1.22 1.28 1shpA15 PRO 30 HA -0.48 0.22 0.85 -0.51 4.44 4.52 1shpA15 PRO 30 HB2 -0.19 0.03 0.01 -0.04 2.28 2.08 1shpA15 PRO 30 HB3 -0.84 -0.02 0.10 -0.04 2.02 1.22 1shpA15 PRO 30 HG2 -0.05 0.03 0.12 -0.04 2.03 2.09 1shpA15 PRO 30 HG3 -0.12 0.02 0.09 -0.04 2.03 1.97 1shpA15 PRO 30 HD2 -0.03 0.10 0.27 -0.04 3.68 3.98 1shpA15 PRO 30 HD3 -0.13 0.11 0.18 -0.04 3.65 3.77 1shpA15 PHE 31 H 0.24 0.83 0.40 -0.55 8.34 9.26 1shpA15 PHE 31 HA -0.03 0.08 0.53 -0.75 4.62 4.45 1shpA15 PHE 31 HB2 -0.25 0.02 0.05 -0.04 3.15 2.92 1shpA15 PHE 31 HB3 -0.33 0.01 -0.25 -0.04 3.06 2.45 1shpA15 PHE 31 HD2 0.01 0.08 -0.23 -0.04 7.28 7.10 1shpA15 PHE 31 HE2 0.05 0.12 -0.06 -0.04 7.38 7.45 1shpA15 PHE 31 HZ -0.09 0.04 0.00 -0.04 7.32 7.23 1shpA15 ILE 32 H 0.00 0.21 0.11 -0.55 8.25 8.03 1shpA15 ILE 32 HA -0.27 0.12 0.86 -0.75 4.18 4.13 1shpA15 ILE 32 HB -0.02 0.02 0.14 -0.04 1.89 1.98 1shpA15 ILE 32 HG12 0.15 0.01 -0.04 -0.04 1.49 1.57 1shpA15 ILE 32 HG13 -0.17 -0.02 -0.09 -0.04 1.21 0.89 1shpA15 ILE 32 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.70 1shpA15 ILE 32 HD13 0.04 0.02 -0.20 -0.04 0.88 0.70 1shpA15 TYR 33 H -0.34 0.72 0.28 -0.55 8.29 8.41 1shpA15 TYR 33 HA -0.91 0.18 0.36 -0.75 4.56 3.44 1shpA15 TYR 33 HB2 -0.74 0.01 0.04 -0.04 3.06 2.33 1shpA15 TYR 33 HB3 -0.28 0.06 0.19 -0.04 2.98 2.91 1shpA15 TYR 33 HD2 -0.15 0.04 0.00 -0.04 7.15 7.00 1shpA15 TYR 33 HE2 -0.17 0.09 -0.25 -0.04 6.85 6.48 1shpA15 GLY 34 H -0.10 0.08 0.03 -0.55 8.43 7.89 1shpA15 GLY 34 HA2 -0.06 -0.07 0.32 -0.51 4.01 3.68 1shpA15 GLY 34 HA3 -0.22 0.22 0.55 -0.51 4.01 4.05 1shpA15 GLY 35 H -1.39 0.18 -0.45 -0.55 8.43 6.23 1shpA15 GLY 35 HA2 -1.20 0.01 0.27 -0.51 4.01 2.57 1shpA15 GLY 35 HA3 -0.72 0.04 0.39 -0.51 4.01 3.21 1shpA15 CYS 36 H -0.36 0.44 -0.67 -0.55 8.50 7.36 1shpA15 CYS 36 HA -0.15 0.07 0.51 -0.75 4.58 4.25 1shpA15 CYS 36 HB2 -0.08 -0.05 0.06 -0.04 2.97 2.86 1shpA15 CYS 36 HB3 -0.12 0.03 0.00 -0.04 2.97 2.84 1shpA15 GLY 37 H -0.05 0.05 0.08 -0.55 8.43 7.96 1shpA15 GLY 37 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1shpA15 GLY 37 HA3 -0.01 0.17 0.24 -0.51 4.01 3.90 1shpA15 GLY 38 H 0.08 -0.07 -0.07 -0.55 8.43 7.82 1shpA15 GLY 38 HA2 0.27 0.15 0.35 -0.51 4.01 4.26 1shpA15 GLY 38 HA3 0.10 -0.04 0.21 -0.51 4.01 3.77 1shpA15 ASN 39 H -0.02 0.45 0.19 -0.55 8.53 8.61 1shpA15 ASN 39 HA -0.01 0.07 0.09 -0.75 4.76 4.16 1shpA15 ASN 39 HB2 -0.00 -0.14 0.15 -0.04 2.88 2.84 1shpA15 ASN 39 HB3 0.02 0.14 0.12 -0.04 2.79 3.02 1shpA15 ASN 39 HD21 0.01 -0.09 -0.04 -0.04 7.03 6.88 1shpA15 ASN 39 HD22 -0.01 0.61 -0.03 -0.04 7.74 8.27 1shpA15 GLY 40 H -0.03 0.17 0.08 -0.55 8.43 8.10 1shpA15 GLY 40 HA2 -0.12 0.12 0.40 -0.51 4.01 3.91 1shpA15 GLY 40 HA3 -0.04 -0.01 0.32 -0.51 4.01 3.76 1shpA15 ASN 41 H -0.06 0.01 -0.24 -0.55 8.53 7.69 1shpA15 ASN 41 HA -0.05 0.09 0.48 -0.75 4.76 4.53 1shpA15 ASN 41 HB2 0.06 0.06 0.04 -0.04 2.88 3.00 1shpA15 ASN 41 HB3 -0.02 0.02 -0.16 -0.04 2.79 2.59 1shpA15 ASN 41 HD21 0.28 0.56 0.28 -0.04 7.03 8.11 1shpA15 ASN 41 HD22 0.32 0.40 0.19 -0.04 7.74 8.60 1shpA15 ASN 42 H -1.03 0.60 0.04 -0.55 8.53 7.60 1shpA15 ASN 42 HA 0.01 0.14 0.70 -0.75 4.76 4.86 1shpA15 ASN 42 HB2 -0.14 0.11 -0.38 -0.04 2.88 2.43 1shpA15 ASN 42 HB3 -0.37 0.06 -0.05 -0.04 2.79 2.39 1shpA15 ASN 42 HD21 -0.90 0.00 -0.04 -0.04 7.03 6.05 1shpA15 ASN 42 HD22 -1.82 -0.06 -0.09 -0.04 7.74 5.73 1shpA15 PHE 43 H 0.16 0.84 0.32 -0.55 8.34 9.09 1shpA15 PHE 43 HA 0.04 0.13 0.68 -0.75 4.62 4.72 1shpA15 PHE 43 HB2 0.15 0.06 -0.08 -0.04 3.15 3.24 1shpA15 PHE 43 HB3 0.03 -0.17 -0.00 -0.04 3.06 2.88 1shpA15 PHE 43 HD2 0.04 -0.05 -0.11 -0.04 7.28 7.13 1shpA15 PHE 43 HE2 0.02 0.04 -0.01 -0.04 7.38 7.38 1shpA15 PHE 43 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 1shpA15 GLU 44 H 0.19 0.17 0.21 -0.55 8.60 8.61 1shpA15 GLU 44 HA 0.17 0.15 0.47 -0.75 4.29 4.33 1shpA15 GLU 44 HB2 0.12 0.01 0.19 -0.04 2.09 2.37 1shpA15 GLU 44 HB3 0.13 -0.04 0.03 -0.04 1.99 2.07 1shpA15 GLU 44 HG2 0.09 -0.01 0.05 -0.04 2.34 2.44 1shpA15 GLU 44 HG3 0.12 0.05 0.13 -0.04 2.34 2.59 1shpA15 THR 45 H 0.16 0.04 -0.23 -0.55 8.28 7.70 1shpA15 THR 45 HA -0.28 0.27 0.78 -0.75 4.39 4.41 1shpA15 THR 45 HB -0.10 -0.08 0.05 -0.04 4.32 4.14 1shpA15 THR 45 HG23 0.08 0.06 -0.21 -0.04 1.22 1.12 1shpA15 LEU 46 H -1.69 0.28 0.08 -0.55 8.37 6.48 1shpA15 LEU 46 HA -0.29 0.08 0.50 -0.75 4.35 3.89 1shpA15 LEU 46 HB2 -0.26 0.13 0.01 -0.04 1.64 1.49 1shpA15 LEU 46 HB3 -0.61 -0.00 0.11 -0.04 1.64 1.10 1shpA15 LEU 46 HG -0.13 -0.02 -0.36 -0.04 1.64 1.09 1shpA15 LEU 46 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 1shpA15 LEU 46 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 1shpA15 HIS 47 H -0.18 0.12 -0.14 -0.55 8.41 7.66 1shpA15 HIS 47 HA -0.12 0.12 0.37 -0.75 4.63 4.25 1shpA15 HIS 47 HB2 -0.09 0.09 0.06 -0.04 3.26 3.28 1shpA15 HIS 47 HB3 -0.12 -0.05 0.06 -0.04 3.20 3.05 1shpA15 HIS 47 HD2 -0.06 0.02 -0.06 -0.04 6.97 6.83 1shpA15 HIS 47 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 1shpA15 GLN 48 H -0.32 0.01 -0.39 -0.55 8.47 7.23 1shpA15 GLN 48 HA -0.62 0.11 0.40 -0.75 4.36 3.49 1shpA15 GLN 48 HB2 -0.02 -0.12 0.15 -0.04 2.15 2.11 1shpA15 GLN 48 HB3 -0.05 0.08 -0.03 -0.04 2.02 1.99 1shpA15 GLN 48 HG2 -0.10 0.09 0.03 -0.04 2.40 2.38 1shpA15 GLN 48 HG3 -0.12 -0.03 0.01 -0.04 2.39 2.22 1shpA15 GLN 48 HE21 0.14 0.05 0.02 -0.04 6.97 7.13 1shpA15 GLN 48 HE22 0.11 0.05 0.06 -0.04 7.69 7.87 1shpA15 CYS 49 H -0.24 0.56 -0.05 -0.55 8.50 8.22 1shpA15 CYS 49 HA -1.23 0.03 0.25 -0.75 4.58 2.87 1shpA15 CYS 49 HB2 0.15 -0.01 -0.14 -0.04 2.97 2.93 1shpA15 CYS 49 HB3 -0.06 0.02 0.08 -0.04 2.97 2.97 1shpA15 ARG 50 H -0.23 0.71 -0.33 -0.55 8.46 8.06 1shpA15 ARG 50 HA -0.09 -0.14 0.48 -0.75 4.34 3.84 1shpA15 ARG 50 HB2 -0.08 0.01 0.06 -0.04 1.90 1.84 1shpA15 ARG 50 HB3 -0.13 0.10 0.12 -0.04 1.80 1.85 1shpA15 ARG 50 HG2 -0.07 0.07 -0.18 -0.04 1.67 1.45 1shpA15 ARG 50 HG3 -0.05 -0.21 0.06 -0.04 1.67 1.44 1shpA15 ARG 50 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1shpA15 ARG 50 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1shpA15 ALA 51 H -0.27 0.60 0.02 -0.55 8.40 8.21 1shpA15 ALA 51 HA -0.12 -0.02 0.37 -0.75 4.34 3.82 1shpA15 ALA 51 HB3 -0.22 -0.02 0.13 -0.04 1.41 1.25 1shpA15 ILE 52 H -0.37 0.55 -0.30 -0.55 8.25 7.58 1shpA15 ILE 52 HA -0.16 0.07 0.61 -0.75 4.18 3.94 1shpA15 ILE 52 HB -0.70 -0.00 0.05 -0.04 1.89 1.19 1shpA15 ILE 52 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.39 1shpA15 ILE 52 HG13 -0.09 0.01 -0.04 -0.04 1.21 1.04 1shpA15 ILE 52 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 1shpA15 ILE 52 HD13 -0.27 -0.05 -0.09 -0.04 0.88 0.43 1shpA15 CYS 53 H -0.33 0.56 0.12 -0.55 8.50 8.30 1shpA15 CYS 53 HA -0.29 0.06 0.51 -0.75 4.58 4.10 1shpA15 CYS 53 HB2 -0.29 0.05 0.01 -0.04 2.97 2.70 1shpA15 CYS 53 HB3 -1.10 0.03 -0.03 -0.04 2.97 1.83 1shpA15 ARG 54 H -0.16 0.31 0.09 -0.55 8.46 8.15 1shpA15 ARG 54 HA -0.06 -0.09 0.43 -0.75 4.34 3.87 1shpA15 ARG 54 HB2 -0.07 0.07 -0.04 -0.04 1.90 1.81 1shpA15 ARG 54 HB3 -0.08 0.19 0.15 -0.04 1.80 2.02 1shpA15 ARG 54 HG2 -0.02 -0.08 -0.04 -0.04 1.67 1.49 1shpA15 ARG 54 HG3 -0.03 -0.01 -0.03 -0.04 1.67 1.56 1shpA15 ARG 54 HD2 0.01 0.11 -0.12 -0.04 3.22 3.18 1shpA15 ARG 54 HD3 0.02 -0.20 -0.52 -0.04 3.22 2.48 1shpA15 ALA 55 H 0.01 0.18 0.02 -0.55 8.40 8.06 1shpA15 ALA 55 HA 0.12 0.29 0.16 -0.75 4.34 4.15 1shpA15 ALA 55 HB3 0.09 0.04 0.04 -0.04 1.41 1.53