============================================================================= 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 13.162 -1.037 -2.026 -99.200 -91.000 PHE 16 1.000 10.035 -8.223 0.188 -99.200 -91.000 PHE 19 1.000 2.244 1.374 -7.345 -99.200 -91.000 TYR 20 0.840 -0.152 4.932 0.522 -99.200 -91.000 PHE 21 1.000 -7.739 5.943 -3.315 -99.200 -91.000 PHE 31 1.000 2.944 0.360 0.860 -99.200 -91.000 TYR 33 0.840 3.703 -5.996 2.868 -99.200 -91.000 PHE 43 1.000 -4.731 -2.590 -2.450 -99.200 -91.000 HIS 47 0.900 -3.525 -4.847 -11.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA4 SER 1 HA -0.01 -0.00 0.18 -0.75 4.49 3.91 1shpA4 SER 1 HB2 -0.03 -0.09 0.07 -0.04 3.95 3.85 1shpA4 SER 1 HB3 -0.03 0.08 0.08 -0.04 3.93 4.02 1shpA4 ILE 2 H 0.02 0.17 0.09 -0.55 8.25 7.98 1shpA4 ILE 2 HA 0.02 0.08 0.40 -0.75 4.18 3.92 1shpA4 ILE 2 HB 0.02 -0.14 0.05 -0.04 1.89 1.77 1shpA4 ILE 2 HG12 0.25 0.04 -0.33 -0.04 1.49 1.40 1shpA4 ILE 2 HG13 0.19 0.07 -0.16 -0.04 1.21 1.27 1shpA4 ILE 2 HG23 0.02 0.02 0.08 -0.04 0.93 1.01 1shpA4 ILE 2 HD13 0.09 -0.01 0.00 -0.04 0.88 0.91 1shpA4 CYS 3 H 0.03 0.07 -0.47 -0.55 8.50 7.57 1shpA4 CYS 3 HA 0.19 -0.05 0.34 -0.75 4.58 4.31 1shpA4 CYS 3 HB2 -0.13 0.10 -0.06 -0.04 2.97 2.83 1shpA4 CYS 3 HB3 -0.48 0.00 -0.03 -0.04 2.97 2.42 1shpA4 SER 4 H 0.05 0.58 -0.42 -0.55 8.46 8.12 1shpA4 SER 4 HA 0.15 0.05 0.61 -0.75 4.49 4.55 1shpA4 SER 4 HB2 0.04 0.20 0.08 -0.04 3.95 4.22 1shpA4 SER 4 HB3 0.05 -0.05 0.09 -0.04 3.93 3.98 1shpA4 GLU 5 H 0.06 0.57 -0.15 -0.55 8.60 8.54 1shpA4 GLU 5 HA 0.00 0.03 0.55 -0.75 4.29 4.12 1shpA4 GLU 5 HB2 -0.02 0.00 0.16 -0.04 2.09 2.19 1shpA4 GLU 5 HB3 -0.06 0.08 -0.01 -0.04 1.99 1.96 1shpA4 GLU 5 HG2 0.00 0.02 0.11 -0.04 2.34 2.43 1shpA4 GLU 5 HG3 -0.03 -0.24 0.16 -0.04 2.34 2.20 1shpA4 PRO 6 HA 0.01 0.02 0.56 -0.51 4.44 4.52 1shpA4 PRO 6 HB2 -0.03 0.03 0.03 -0.04 2.28 2.26 1shpA4 PRO 6 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1shpA4 PRO 6 HG2 -0.04 0.01 0.03 -0.04 2.03 1.99 1shpA4 PRO 6 HG3 -0.01 0.02 0.09 -0.04 2.03 2.08 1shpA4 PRO 6 HD2 -0.02 0.02 0.25 -0.04 3.68 3.88 1shpA4 PRO 6 HD3 0.00 0.24 0.31 -0.04 3.65 4.17 1shpA4 LYS 7 H -0.24 0.04 0.13 -0.55 8.42 7.80 1shpA4 LYS 7 HA -0.44 0.12 0.12 -0.75 4.32 3.37 1shpA4 LYS 7 HB2 -1.61 -0.00 0.05 -0.04 1.87 0.27 1shpA4 LYS 7 HB3 -0.63 -0.06 0.03 -0.04 1.79 1.08 1shpA4 LYS 7 HG2 -1.38 -0.08 -0.14 -0.04 1.46 -0.18 1shpA4 LYS 7 HG3 -0.64 0.14 -0.25 -0.04 1.46 0.66 1shpA4 LYS 7 HD2 -1.32 -0.01 -0.06 -0.04 1.69 0.25 1shpA4 LYS 7 HD3 -2.79 -0.05 -0.12 -0.04 1.68 -1.32 1shpA4 LYS 7 HE2 -0.45 -0.11 -0.01 -0.04 2.99 2.37 1shpA4 LYS 7 HE3 -0.54 0.18 -0.09 -0.04 2.99 2.49 1shpA4 LYS 8 H -0.25 0.23 0.18 -0.55 8.42 8.03 1shpA4 LYS 8 HA -0.07 0.06 0.73 -0.75 4.32 4.28 1shpA4 LYS 8 HB2 -0.02 -0.06 -0.05 -0.04 1.87 1.70 1shpA4 LYS 8 HB3 -0.06 0.03 -0.04 -0.04 1.79 1.68 1shpA4 LYS 8 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1shpA4 LYS 8 HG3 -0.10 -0.05 0.04 -0.04 1.46 1.30 1shpA4 LYS 8 HD2 -0.02 -0.12 -0.43 -0.04 1.69 1.08 1shpA4 LYS 8 HD3 0.02 0.15 -0.36 -0.04 1.68 1.45 1shpA4 LYS 8 HE2 -0.01 -0.13 -0.05 -0.04 2.99 2.75 1shpA4 LYS 8 HE3 -0.02 -0.11 -0.04 -0.04 2.99 2.77 1shpA4 VAL 9 H 0.01 0.03 0.05 -0.55 8.24 7.79 1shpA4 VAL 9 HA 0.21 0.22 0.78 -0.75 4.13 4.59 1shpA4 VAL 9 HB 0.03 -0.21 0.22 -0.04 2.12 2.12 1shpA4 VAL 9 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 1shpA4 VAL 9 HG23 0.07 0.04 0.01 -0.04 0.95 1.03 1shpA4 GLY 10 H 0.02 -0.12 0.13 -0.55 8.43 7.91 1shpA4 GLY 10 HA2 0.02 0.09 0.30 -0.51 4.01 3.91 1shpA4 GLY 10 HA3 0.04 0.36 0.63 -0.51 4.01 4.52 1shpA4 ARG 11 H 0.00 0.04 0.15 -0.55 8.46 8.09 1shpA4 ARG 11 HA -0.00 0.02 0.32 -0.75 4.34 3.92 1shpA4 ARG 11 HB2 -0.01 0.02 0.16 -0.04 1.90 2.04 1shpA4 ARG 11 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 1shpA4 ARG 11 HG2 -0.02 0.20 -0.01 -0.04 1.67 1.80 1shpA4 ARG 11 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.62 1shpA4 ARG 11 HD2 -0.00 -0.10 -0.37 -0.04 3.22 2.70 1shpA4 ARG 11 HD3 -0.01 0.00 -0.12 -0.04 3.22 3.05 1shpA4 CYS 12 H -0.02 -0.06 -0.28 -0.55 8.50 7.59 1shpA4 CYS 12 HA -0.04 0.17 0.47 -0.75 4.58 4.43 1shpA4 CYS 12 HB2 -0.05 -0.03 -0.10 -0.04 2.97 2.75 1shpA4 CYS 12 HB3 -0.05 -0.00 -0.05 -0.04 2.97 2.83 1shpA4 LYS 13 H 0.00 0.20 -0.03 -0.55 8.42 8.04 1shpA4 LYS 13 HA 0.02 0.12 0.55 -0.75 4.32 4.25 1shpA4 LYS 13 HB2 0.01 0.06 -0.12 -0.04 1.87 1.77 1shpA4 LYS 13 HB3 0.01 -0.00 0.14 -0.04 1.79 1.90 1shpA4 LYS 13 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1shpA4 LYS 13 HG3 0.01 0.01 0.05 -0.04 1.46 1.50 1shpA4 LYS 13 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1shpA4 LYS 13 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1shpA4 LYS 13 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1shpA4 LYS 13 HE3 0.01 0.01 0.05 -0.04 2.99 3.01 1shpA4 GLY 14 H 0.05 0.28 0.04 -0.55 8.43 8.26 1shpA4 GLY 14 HA2 0.07 0.13 0.58 -0.51 4.01 4.28 1shpA4 GLY 14 HA3 0.20 0.14 0.27 -0.51 4.01 4.12 1shpA4 TYR 15 H -0.08 0.26 0.05 -0.55 8.29 7.97 1shpA4 TYR 15 HA -0.03 0.09 0.78 -0.75 4.56 4.64 1shpA4 TYR 15 HB2 -0.08 0.03 -0.10 -0.04 3.06 2.87 1shpA4 TYR 15 HB3 -0.18 0.03 0.15 -0.04 2.98 2.94 1shpA4 TYR 15 HD2 -0.10 0.02 -0.05 -0.04 7.15 6.98 1shpA4 TYR 15 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 1shpA4 PHE 16 H -0.12 0.08 -0.02 -0.55 8.34 7.73 1shpA4 PHE 16 HA -0.13 0.27 0.74 -0.75 4.62 4.75 1shpA4 PHE 16 HB2 -0.13 -0.27 0.04 -0.04 3.15 2.75 1shpA4 PHE 16 HB3 -0.03 0.15 -0.02 -0.04 3.06 3.12 1shpA4 PHE 16 HD2 -0.06 -0.09 -0.32 -0.04 7.28 6.77 1shpA4 PHE 16 HE2 -0.03 0.04 -0.08 -0.04 7.38 7.27 1shpA4 PHE 16 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 1shpA4 PRO 17 HA -0.40 0.13 0.69 -0.51 4.44 4.36 1shpA4 PRO 17 HB2 -0.12 0.06 0.04 -0.04 2.28 2.22 1shpA4 PRO 17 HB3 -0.26 -0.01 0.08 -0.04 2.02 1.78 1shpA4 PRO 17 HG2 0.00 0.06 0.15 -0.04 2.03 2.19 1shpA4 PRO 17 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1shpA4 PRO 17 HD2 -0.05 0.12 0.21 -0.04 3.68 3.92 1shpA4 PRO 17 HD3 -0.36 0.12 -0.01 -0.04 3.65 3.36 1shpA4 ARG 18 H -0.51 0.76 0.51 -0.55 8.46 8.66 1shpA4 ARG 18 HA 0.12 0.21 0.59 -0.75 4.34 4.50 1shpA4 ARG 18 HB2 -0.69 -0.04 -0.07 -0.04 1.90 1.06 1shpA4 ARG 18 HB3 0.11 0.03 -0.04 -0.04 1.80 1.86 1shpA4 ARG 18 HG2 0.03 -0.03 -0.57 -0.04 1.67 1.06 1shpA4 ARG 18 HG3 -0.01 -0.04 -0.19 -0.04 1.67 1.39 1shpA4 ARG 18 HD2 0.11 0.01 -0.56 -0.04 3.22 2.73 1shpA4 ARG 18 HD3 0.12 0.15 0.06 -0.04 3.22 3.51 1shpA4 PHE 19 H 0.48 0.75 0.24 -0.55 8.34 9.26 1shpA4 PHE 19 HA 0.39 0.26 0.84 -0.75 4.62 5.35 1shpA4 PHE 19 HB2 0.22 -0.01 -0.34 -0.04 3.15 2.98 1shpA4 PHE 19 HB3 0.21 -0.01 -0.32 -0.04 3.06 2.89 1shpA4 PHE 19 HD2 0.09 0.11 -0.52 -0.04 7.28 6.91 1shpA4 PHE 19 HE2 0.05 0.11 -0.07 -0.04 7.38 7.42 1shpA4 PHE 19 HZ 0.05 0.04 -0.02 -0.04 7.32 7.35 1shpA4 TYR 20 H 0.41 0.78 0.32 -0.55 8.29 9.25 1shpA4 TYR 20 HA 0.23 0.07 0.55 -0.75 4.56 4.65 1shpA4 TYR 20 HB2 -0.18 0.12 0.08 -0.04 3.06 3.03 1shpA4 TYR 20 HB3 -0.56 0.04 -0.06 -0.04 2.98 2.36 1shpA4 TYR 20 HD2 -0.03 0.16 -0.20 -0.04 7.15 7.04 1shpA4 TYR 20 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1shpA4 PHE 21 H 0.44 0.19 0.05 -0.55 8.34 8.47 1shpA4 PHE 21 HA -0.05 0.06 0.55 -0.75 4.62 4.44 1shpA4 PHE 21 HB2 0.10 -0.05 0.04 -0.04 3.15 3.20 1shpA4 PHE 21 HB3 0.10 0.14 0.22 -0.04 3.06 3.49 1shpA4 PHE 21 HD2 0.00 0.07 -0.25 -0.04 7.28 7.06 1shpA4 PHE 21 HE2 -0.01 0.03 -0.18 -0.04 7.38 7.18 1shpA4 PHE 21 HZ -0.01 0.06 -0.12 -0.04 7.32 7.20 1shpA4 ASP 22 H -0.66 0.78 0.31 -0.55 8.40 8.29 1shpA4 ASP 22 HA -0.16 0.11 0.75 -0.75 4.63 4.58 1shpA4 ASP 22 HB2 -0.90 0.10 0.17 -0.04 2.71 2.04 1shpA4 ASP 22 HB3 -0.43 0.00 0.28 -0.04 2.70 2.50 1shpA4 SER 23 H 0.05 0.36 0.15 -0.55 8.46 8.48 1shpA4 SER 23 HA 0.04 0.08 0.38 -0.75 4.49 4.23 1shpA4 SER 23 HB2 0.28 0.32 0.07 -0.04 3.95 4.58 1shpA4 SER 23 HB3 0.12 0.02 0.03 -0.04 3.93 4.05 1shpA4 GLU 24 H -0.03 -0.03 -0.25 -0.55 8.60 7.74 1shpA4 GLU 24 HA 0.01 0.17 0.63 -0.75 4.29 4.34 1shpA4 GLU 24 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 1shpA4 GLU 24 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.96 1shpA4 GLU 24 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1shpA4 GLU 24 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 1shpA4 THR 25 H -0.10 -0.04 -0.13 -0.55 8.28 7.46 1shpA4 THR 25 HA -0.06 0.15 0.37 -0.75 4.39 4.10 1shpA4 THR 25 HB -0.09 0.04 0.00 -0.04 4.32 4.23 1shpA4 THR 25 HG23 -0.04 -0.00 -0.03 -0.04 1.22 1.10 1shpA4 GLY 26 H -0.25 0.19 -0.18 -0.55 8.43 7.64 1shpA4 GLY 26 HA2 -0.41 0.01 0.23 -0.51 4.01 3.33 1shpA4 GLY 26 HA3 -0.07 0.07 0.43 -0.51 4.01 3.94 1shpA4 LYS 27 H -0.64 0.48 0.08 -0.55 8.42 7.79 1shpA4 LYS 27 HA -0.21 0.15 0.74 -0.75 4.32 4.25 1shpA4 LYS 27 HB2 -0.26 -0.11 -0.01 -0.04 1.87 1.45 1shpA4 LYS 27 HB3 -0.14 0.08 -0.26 -0.04 1.79 1.43 1shpA4 LYS 27 HG2 -0.09 0.07 -0.18 -0.04 1.46 1.22 1shpA4 LYS 27 HG3 -0.14 0.09 -0.50 -0.04 1.46 0.88 1shpA4 LYS 27 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.55 1shpA4 LYS 27 HD3 -0.06 0.01 -0.06 -0.04 1.68 1.52 1shpA4 LYS 27 HE2 -0.06 0.04 -0.08 -0.04 2.99 2.85 1shpA4 LYS 27 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1shpA4 CYS 28 H -0.07 0.19 0.10 -0.55 8.50 8.18 1shpA4 CYS 28 HA 0.01 0.16 0.68 -0.75 4.58 4.67 1shpA4 CYS 28 HB2 0.05 -0.00 0.16 -0.04 2.97 3.14 1shpA4 CYS 28 HB3 0.14 -0.07 -0.02 -0.04 2.97 2.97 1shpA4 THR 29 H -0.10 0.78 0.43 -0.55 8.28 8.84 1shpA4 THR 29 HA 0.01 0.13 0.74 -0.75 4.39 4.51 1shpA4 THR 29 HB -0.72 0.00 0.18 -0.04 4.32 3.75 1shpA4 THR 29 HG23 -0.03 0.05 0.02 -0.04 1.22 1.21 1shpA4 PRO 30 HA -0.76 0.20 0.68 -0.51 4.44 4.06 1shpA4 PRO 30 HB2 -0.30 0.02 0.04 -0.04 2.28 1.99 1shpA4 PRO 30 HB3 -0.94 -0.03 0.09 -0.04 2.02 1.10 1shpA4 PRO 30 HG2 -0.09 0.03 0.07 -0.04 2.03 2.00 1shpA4 PRO 30 HG3 -0.11 0.02 0.08 -0.04 2.03 1.97 1shpA4 PRO 30 HD2 -0.04 0.09 0.26 -0.04 3.68 3.95 1shpA4 PRO 30 HD3 -0.06 0.12 0.19 -0.04 3.65 3.87 1shpA4 PHE 31 H -0.20 0.76 0.45 -0.55 8.34 8.80 1shpA4 PHE 31 HA -0.03 0.05 0.37 -0.75 4.62 4.25 1shpA4 PHE 31 HB2 -0.08 -0.03 0.06 -0.04 3.15 3.06 1shpA4 PHE 31 HB3 0.10 0.12 -0.20 -0.04 3.06 3.04 1shpA4 PHE 31 HD2 0.03 0.04 -0.34 -0.04 7.28 6.98 1shpA4 PHE 31 HE2 0.04 0.08 -0.29 -0.04 7.38 7.17 1shpA4 PHE 31 HZ -0.15 -0.04 -0.15 -0.04 7.32 6.94 1shpA4 ILE 32 H -0.04 0.20 0.09 -0.55 8.25 7.95 1shpA4 ILE 32 HA -0.46 0.11 0.82 -0.75 4.18 3.91 1shpA4 ILE 32 HB -0.08 0.03 0.13 -0.04 1.89 1.93 1shpA4 ILE 32 HG12 -0.12 0.05 -0.03 -0.04 1.49 1.35 1shpA4 ILE 32 HG13 -0.90 -0.06 -0.11 -0.04 1.21 0.10 1shpA4 ILE 32 HG23 -0.12 -0.06 -0.10 -0.04 0.93 0.61 1shpA4 ILE 32 HD13 -0.17 0.02 -0.22 -0.04 0.88 0.48 1shpA4 TYR 33 H -0.35 0.68 0.31 -0.55 8.29 8.38 1shpA4 TYR 33 HA 0.01 0.22 0.61 -0.75 4.56 4.65 1shpA4 TYR 33 HB2 -0.31 0.04 -0.01 -0.04 3.06 2.74 1shpA4 TYR 33 HB3 -0.19 0.08 0.08 -0.04 2.98 2.91 1shpA4 TYR 33 HD2 -0.01 0.13 0.01 -0.04 7.15 7.23 1shpA4 TYR 33 HE2 -0.08 0.13 -0.13 -0.04 6.85 6.73 1shpA4 GLY 34 H -0.04 0.10 0.01 -0.55 8.43 7.95 1shpA4 GLY 34 HA2 0.11 0.04 -0.03 -0.51 4.01 3.61 1shpA4 GLY 34 HA3 -0.11 0.14 0.33 -0.51 4.01 3.86 1shpA4 GLY 35 H -1.39 0.13 -0.71 -0.55 8.43 5.91 1shpA4 GLY 35 HA2 -1.05 0.01 0.14 -0.51 4.01 2.60 1shpA4 GLY 35 HA3 -1.14 0.10 0.36 -0.51 4.01 2.82 1shpA4 CYS 36 H -0.99 0.32 -0.10 -0.55 8.50 7.18 1shpA4 CYS 36 HA -0.12 0.02 0.57 -0.75 4.58 4.30 1shpA4 CYS 36 HB2 -0.09 0.11 -0.10 -0.04 2.97 2.86 1shpA4 CYS 36 HB3 -0.13 0.06 -0.04 -0.04 2.97 2.82 1shpA4 GLY 37 H -0.00 0.11 0.12 -0.55 8.43 8.11 1shpA4 GLY 37 HA2 0.02 -0.01 0.32 -0.51 4.01 3.84 1shpA4 GLY 37 HA3 0.01 0.05 0.28 -0.51 4.01 3.85 1shpA4 GLY 38 H 0.19 -0.10 -0.30 -0.55 8.43 7.67 1shpA4 GLY 38 HA2 0.21 0.34 0.20 -0.51 4.01 4.25 1shpA4 GLY 38 HA3 0.10 -0.06 0.28 -0.51 4.01 3.82 1shpA4 ASN 39 H -0.13 0.36 0.18 -0.55 8.53 8.40 1shpA4 ASN 39 HA -0.06 0.08 0.34 -0.75 4.76 4.37 1shpA4 ASN 39 HB2 -0.07 -0.14 0.19 -0.04 2.88 2.82 1shpA4 ASN 39 HB3 -0.05 0.18 0.04 -0.04 2.79 2.92 1shpA4 ASN 39 HD21 -0.09 -0.02 -0.00 -0.04 7.03 6.89 1shpA4 ASN 39 HD22 -0.16 0.10 -0.08 -0.04 7.74 7.56 1shpA4 GLY 40 H -0.08 0.17 0.13 -0.55 8.43 8.11 1shpA4 GLY 40 HA2 -0.11 0.09 0.27 -0.51 4.01 3.76 1shpA4 GLY 40 HA3 -0.06 0.01 0.33 -0.51 4.01 3.78 1shpA4 ASN 41 H -0.18 0.10 -0.17 -0.55 8.53 7.73 1shpA4 ASN 41 HA -0.34 0.01 0.20 -0.75 4.76 3.88 1shpA4 ASN 41 HB2 -0.03 0.14 0.11 -0.04 2.88 3.06 1shpA4 ASN 41 HB3 -0.14 0.02 0.11 -0.04 2.79 2.74 1shpA4 ASN 41 HD21 0.15 0.40 0.09 -0.04 7.03 7.62 1shpA4 ASN 41 HD22 0.32 0.57 0.18 -0.04 7.74 8.77 1shpA4 ASN 42 H -1.62 0.60 0.15 -0.55 8.53 7.11 1shpA4 ASN 42 HA -0.13 0.16 0.70 -0.75 4.76 4.73 1shpA4 ASN 42 HB2 -0.35 -0.07 -0.65 -0.04 2.88 1.78 1shpA4 ASN 42 HB3 -0.41 0.10 0.03 -0.04 2.79 2.46 1shpA4 ASN 42 HD21 -0.58 -0.01 -0.02 -0.04 7.03 6.38 1shpA4 ASN 42 HD22 -1.99 -0.08 -0.08 -0.04 7.74 5.55 1shpA4 PHE 43 H 0.16 0.82 0.31 -0.55 8.34 9.07 1shpA4 PHE 43 HA 0.04 0.12 0.38 -0.75 4.62 4.41 1shpA4 PHE 43 HB2 0.16 0.07 0.01 -0.04 3.15 3.35 1shpA4 PHE 43 HB3 0.02 -0.15 -0.07 -0.04 3.06 2.82 1shpA4 PHE 43 HD2 0.07 0.02 -0.16 -0.04 7.28 7.17 1shpA4 PHE 43 HE2 0.04 -0.00 -0.02 -0.04 7.38 7.35 1shpA4 PHE 43 HZ 0.00 -0.04 -0.11 -0.04 7.32 7.13 1shpA4 GLU 44 H 0.19 0.16 0.18 -0.55 8.60 8.59 1shpA4 GLU 44 HA 0.16 0.15 0.36 -0.75 4.29 4.20 1shpA4 GLU 44 HB2 0.12 0.02 0.18 -0.04 2.09 2.37 1shpA4 GLU 44 HB3 0.12 -0.05 0.06 -0.04 1.99 2.08 1shpA4 GLU 44 HG2 0.10 -0.00 0.04 -0.04 2.34 2.44 1shpA4 GLU 44 HG3 0.12 0.03 0.08 -0.04 2.34 2.53 1shpA4 THR 45 H 0.08 0.06 -0.18 -0.55 8.28 7.69 1shpA4 THR 45 HA -0.16 0.27 0.76 -0.75 4.39 4.50 1shpA4 THR 45 HB -0.10 -0.04 0.05 -0.04 4.32 4.19 1shpA4 THR 45 HG23 0.10 0.06 -0.22 -0.04 1.22 1.12 1shpA4 LEU 46 H -1.51 0.26 0.07 -0.55 8.37 6.65 1shpA4 LEU 46 HA -0.45 0.09 0.48 -0.75 4.35 3.72 1shpA4 LEU 46 HB2 -0.43 0.15 0.03 -0.04 1.64 1.35 1shpA4 LEU 46 HB3 -0.57 -0.01 0.12 -0.04 1.64 1.14 1shpA4 LEU 46 HG -0.14 -0.02 -0.28 -0.04 1.64 1.16 1shpA4 LEU 46 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 1shpA4 LEU 46 HD23 -0.03 0.04 -0.01 -0.04 0.89 0.85 1shpA4 HIS 47 H -0.19 0.12 -0.13 -0.55 8.41 7.67 1shpA4 HIS 47 HA -0.10 0.12 0.35 -0.75 4.63 4.24 1shpA4 HIS 47 HB2 -0.07 0.09 0.06 -0.04 3.26 3.29 1shpA4 HIS 47 HB3 -0.10 -0.04 0.07 -0.04 3.20 3.09 1shpA4 HIS 47 HD2 -0.06 0.01 -0.17 -0.04 6.97 6.71 1shpA4 HIS 47 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 1shpA4 GLN 48 H -0.59 0.01 -0.43 -0.55 8.47 6.91 1shpA4 GLN 48 HA -0.88 0.10 0.22 -0.75 4.36 3.05 1shpA4 GLN 48 HB2 -0.33 -0.02 0.06 -0.04 2.15 1.82 1shpA4 GLN 48 HB3 -0.15 -0.06 0.07 -0.04 2.02 1.84 1shpA4 GLN 48 HG2 -0.24 0.05 -0.04 -0.04 2.40 2.13 1shpA4 GLN 48 HG3 -0.13 0.04 0.01 -0.04 2.39 2.27 1shpA4 GLN 48 HE21 0.05 0.04 0.00 -0.04 6.97 7.02 1shpA4 GLN 48 HE22 0.10 0.04 0.03 -0.04 7.69 7.82 1shpA4 CYS 49 H -0.25 0.55 -0.11 -0.55 8.50 8.14 1shpA4 CYS 49 HA -1.07 0.01 0.33 -0.75 4.58 3.10 1shpA4 CYS 49 HB2 0.33 -0.00 -0.15 -0.04 2.97 3.11 1shpA4 CYS 49 HB3 -0.01 0.05 0.08 -0.04 2.97 3.05 1shpA4 ARG 50 H -0.19 0.68 -0.24 -0.55 8.46 8.16 1shpA4 ARG 50 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 1shpA4 ARG 50 HB2 -0.07 -0.00 0.06 -0.04 1.90 1.85 1shpA4 ARG 50 HB3 -0.08 0.01 0.13 -0.04 1.80 1.82 1shpA4 ARG 50 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 1shpA4 ARG 50 HG3 -0.02 0.25 0.03 -0.04 1.67 1.89 1shpA4 ARG 50 HD2 0.05 0.06 0.02 -0.04 3.22 3.31 1shpA4 ARG 50 HD3 0.06 -0.09 0.01 -0.04 3.22 3.16 1shpA4 ALA 51 H -0.20 0.65 0.00 -0.55 8.40 8.31 1shpA4 ALA 51 HA -0.08 -0.05 0.17 -0.75 4.34 3.63 1shpA4 ALA 51 HB3 -0.11 -0.02 0.06 -0.04 1.41 1.29 1shpA4 ILE 52 H -0.33 0.58 -0.32 -0.55 8.25 7.63 1shpA4 ILE 52 HA -0.16 -0.02 0.40 -0.75 4.18 3.65 1shpA4 ILE 52 HB -0.76 0.08 0.09 -0.04 1.89 1.26 1shpA4 ILE 52 HG12 -0.13 -0.03 -0.01 -0.04 1.49 1.28 1shpA4 ILE 52 HG13 -0.26 0.00 -0.01 -0.04 1.21 0.90 1shpA4 ILE 52 HG23 -0.12 -0.03 -0.12 -0.04 0.93 0.62 1shpA4 ILE 52 HD13 -0.22 -0.04 -0.06 -0.04 0.88 0.53 1shpA4 CYS 53 H -0.26 0.58 -0.04 -0.55 8.50 8.23 1shpA4 CYS 53 HA -0.20 -0.03 0.48 -0.75 4.58 4.08 1shpA4 CYS 53 HB2 -0.21 0.11 0.14 -0.04 2.97 2.97 1shpA4 CYS 53 HB3 -0.59 -0.03 -0.02 -0.04 2.97 2.28 1shpA4 ARG 54 H -0.13 0.63 0.07 -0.55 8.46 8.48 1shpA4 ARG 54 HA -0.09 0.04 0.54 -0.75 4.34 4.07 1shpA4 ARG 54 HB2 -0.05 0.08 0.01 -0.04 1.90 1.90 1shpA4 ARG 54 HB3 -0.10 0.01 -0.06 -0.04 1.80 1.61 1shpA4 ARG 54 HG2 -0.00 -0.04 -0.03 -0.04 1.67 1.56 1shpA4 ARG 54 HG3 -0.03 -0.01 0.16 -0.04 1.67 1.75 1shpA4 ARG 54 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1shpA4 ARG 54 HD3 0.03 -0.07 0.01 -0.04 3.22 3.14 1shpA4 ALA 55 H -0.06 0.11 -0.10 -0.55 8.40 7.81 1shpA4 ALA 55 HA -0.04 0.06 0.35 -0.75 4.34 3.95 1shpA4 ALA 55 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42