============================================================================= 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 13.570 -1.251 -1.852 -99.200 -91.000 PHE 16 1.000 9.026 -8.018 0.945 -99.200 -91.000 PHE 19 1.000 2.300 1.412 -7.713 -99.200 -91.000 TYR 20 0.840 0.184 4.739 0.027 -99.200 -91.000 PHE 21 1.000 -7.550 5.866 -2.018 -99.200 -91.000 PHE 31 1.000 2.724 0.597 0.859 -99.200 -91.000 TYR 33 0.840 2.662 -4.716 2.868 -99.200 -91.000 PHE 43 1.000 -4.693 -2.688 -3.144 -99.200 -91.000 HIS 47 0.900 -4.453 -3.780 -13.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA3 SER 1 HA 0.02 -0.04 0.21 -0.75 4.49 3.93 1shpA3 SER 1 HB2 0.00 -0.03 -0.05 -0.04 3.95 3.82 1shpA3 SER 1 HB3 0.00 0.02 0.04 -0.04 3.93 3.96 1shpA3 ILE 2 H 0.06 0.16 0.07 -0.55 8.25 7.99 1shpA3 ILE 2 HA 0.06 0.05 0.38 -0.75 4.18 3.92 1shpA3 ILE 2 HB 0.07 -0.13 -0.17 -0.04 1.89 1.62 1shpA3 ILE 2 HG12 0.25 0.03 -0.22 -0.04 1.49 1.51 1shpA3 ILE 2 HG13 0.22 0.19 -0.20 -0.04 1.21 1.37 1shpA3 ILE 2 HG23 0.06 0.02 0.06 -0.04 0.93 1.03 1shpA3 ILE 2 HD13 0.15 -0.02 0.01 -0.04 0.88 0.99 1shpA3 CYS 3 H 0.11 0.04 -0.40 -0.55 8.50 7.70 1shpA3 CYS 3 HA 0.27 0.07 0.28 -0.75 4.58 4.44 1shpA3 CYS 3 HB2 0.01 0.01 -0.06 -0.04 2.97 2.89 1shpA3 CYS 3 HB3 0.10 0.05 -0.03 -0.04 2.97 3.05 1shpA3 SER 4 H 0.08 0.54 -0.51 -0.55 8.46 8.02 1shpA3 SER 4 HA 0.09 0.01 0.52 -0.75 4.49 4.35 1shpA3 SER 4 HB2 0.05 0.23 0.12 -0.04 3.95 4.30 1shpA3 SER 4 HB3 0.04 -0.08 -0.04 -0.04 3.93 3.82 1shpA3 GLU 5 H 0.08 0.51 0.03 -0.55 8.60 8.68 1shpA3 GLU 5 HA 0.04 0.06 0.72 -0.75 4.29 4.36 1shpA3 GLU 5 HB2 0.06 -0.05 0.09 -0.04 2.09 2.15 1shpA3 GLU 5 HB3 0.03 0.08 0.03 -0.04 1.99 2.10 1shpA3 GLU 5 HG2 0.03 -0.00 0.02 -0.04 2.34 2.35 1shpA3 GLU 5 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 1shpA3 PRO 6 HA 0.08 0.16 0.64 -0.51 4.44 4.82 1shpA3 PRO 6 HB2 -0.03 -0.04 0.15 -0.04 2.28 2.32 1shpA3 PRO 6 HB3 0.03 -0.04 0.13 -0.04 2.02 2.09 1shpA3 PRO 6 HG2 -0.03 0.17 -0.06 -0.04 2.03 2.08 1shpA3 PRO 6 HG3 -0.00 -0.02 0.06 -0.04 2.03 2.03 1shpA3 PRO 6 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 1shpA3 PRO 6 HD3 0.03 0.24 0.20 -0.04 3.65 4.08 1shpA3 LYS 7 H -0.28 0.01 0.10 -0.55 8.42 7.70 1shpA3 LYS 7 HA -0.46 0.10 0.64 -0.75 4.32 3.84 1shpA3 LYS 7 HB2 -2.42 0.05 0.03 -0.04 1.87 -0.52 1shpA3 LYS 7 HB3 -1.94 -0.07 0.07 -0.04 1.79 -0.20 1shpA3 LYS 7 HG2 -0.23 0.03 -0.28 -0.04 1.46 0.94 1shpA3 LYS 7 HG3 -0.76 -0.02 -0.11 -0.04 1.46 0.53 1shpA3 LYS 7 HD2 -0.18 0.01 -0.45 -0.04 1.69 1.02 1shpA3 LYS 7 HD3 -0.18 -0.02 -0.12 -0.04 1.68 1.31 1shpA3 LYS 7 HE2 -0.37 -0.01 -0.01 -0.04 2.99 2.56 1shpA3 LYS 7 HE3 -0.31 -0.04 0.03 -0.04 2.99 2.64 1shpA3 LYS 8 H 0.04 0.39 0.20 -0.55 8.42 8.49 1shpA3 LYS 8 HA -0.02 0.01 0.32 -0.75 4.32 3.87 1shpA3 LYS 8 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.81 1shpA3 LYS 8 HB3 -0.02 0.13 0.01 -0.04 1.79 1.87 1shpA3 LYS 8 HG2 0.01 0.17 -0.22 -0.04 1.46 1.37 1shpA3 LYS 8 HG3 0.06 -0.11 -0.04 -0.04 1.46 1.33 1shpA3 LYS 8 HD2 -0.00 0.14 -0.08 -0.04 1.69 1.71 1shpA3 LYS 8 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 1shpA3 LYS 8 HE2 0.02 -0.05 -0.11 -0.04 2.99 2.81 1shpA3 LYS 8 HE3 0.04 -0.22 -0.44 -0.04 2.99 2.34 1shpA3 VAL 9 H 0.01 0.04 0.09 -0.55 8.24 7.82 1shpA3 VAL 9 HA -0.00 0.35 0.82 -0.75 4.13 4.54 1shpA3 VAL 9 HB 0.02 -0.10 0.07 -0.04 2.12 2.06 1shpA3 VAL 9 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.62 1shpA3 VAL 9 HG23 0.17 0.01 -0.22 -0.04 0.95 0.86 1shpA3 GLY 10 H -0.01 0.03 0.12 -0.55 8.43 8.03 1shpA3 GLY 10 HA2 -0.02 0.13 0.09 -0.51 4.01 3.70 1shpA3 GLY 10 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 1shpA3 ARG 11 H -0.06 0.64 0.61 -0.55 8.46 9.09 1shpA3 ARG 11 HA -0.03 0.11 0.62 -0.75 4.34 4.29 1shpA3 ARG 11 HB2 -0.06 0.04 0.01 -0.04 1.90 1.86 1shpA3 ARG 11 HB3 -0.06 -0.09 -0.25 -0.04 1.80 1.36 1shpA3 ARG 11 HG2 -0.03 0.08 0.09 -0.04 1.67 1.77 1shpA3 ARG 11 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.61 1shpA3 ARG 11 HD2 -0.02 -0.00 0.14 -0.04 3.22 3.29 1shpA3 ARG 11 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.20 1shpA3 CYS 12 H -0.06 0.31 0.34 -0.55 8.50 8.54 1shpA3 CYS 12 HA -0.01 0.14 0.40 -0.75 4.58 4.36 1shpA3 CYS 12 HB2 -0.03 -0.18 -0.13 -0.04 2.97 2.58 1shpA3 CYS 12 HB3 0.04 0.01 0.09 -0.04 2.97 3.07 1shpA3 LYS 13 H 0.01 0.16 0.03 -0.55 8.42 8.06 1shpA3 LYS 13 HA -0.01 0.15 0.75 -0.75 4.32 4.46 1shpA3 LYS 13 HB2 -0.01 0.01 -0.12 -0.04 1.87 1.71 1shpA3 LYS 13 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 1shpA3 LYS 13 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 1shpA3 LYS 13 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 1shpA3 LYS 13 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1shpA3 LYS 13 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 1shpA3 LYS 13 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 1shpA3 LYS 13 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.92 1shpA3 GLY 14 H 0.04 0.71 0.03 -0.55 8.43 8.66 1shpA3 GLY 14 HA2 -0.21 0.13 0.85 -0.51 4.01 4.27 1shpA3 GLY 14 HA3 -0.37 0.05 0.26 -0.51 4.01 3.43 1shpA3 TYR 15 H -0.28 0.21 0.05 -0.55 8.29 7.71 1shpA3 TYR 15 HA -0.16 0.07 0.42 -0.75 4.56 4.13 1shpA3 TYR 15 HB2 -0.15 0.03 0.07 -0.04 3.06 2.97 1shpA3 TYR 15 HB3 -0.19 0.02 0.21 -0.04 2.98 2.98 1shpA3 TYR 15 HD2 -0.08 0.01 0.03 -0.04 7.15 7.07 1shpA3 TYR 15 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.77 1shpA3 PHE 16 H -0.19 0.43 0.04 -0.55 8.34 8.06 1shpA3 PHE 16 HA -0.10 0.23 0.69 -0.75 4.62 4.70 1shpA3 PHE 16 HB2 -0.04 -0.17 0.09 -0.04 3.15 2.99 1shpA3 PHE 16 HB3 -0.04 0.08 -0.04 -0.04 3.06 3.02 1shpA3 PHE 16 HD2 -0.02 0.03 -0.30 -0.04 7.28 6.95 1shpA3 PHE 16 HE2 -0.00 0.04 -0.06 -0.04 7.38 7.32 1shpA3 PHE 16 HZ 0.01 0.02 -0.06 -0.04 7.32 7.24 1shpA3 PRO 17 HA -0.26 0.10 0.64 -0.51 4.44 4.41 1shpA3 PRO 17 HB2 -0.06 0.04 0.06 -0.04 2.28 2.28 1shpA3 PRO 17 HB3 -0.23 -0.02 0.07 -0.04 2.02 1.79 1shpA3 PRO 17 HG2 0.01 0.03 0.19 -0.04 2.03 2.21 1shpA3 PRO 17 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1shpA3 PRO 17 HD2 -0.03 0.12 0.27 -0.04 3.68 4.00 1shpA3 PRO 17 HD3 -0.44 0.15 -0.07 -0.04 3.65 3.24 1shpA3 ARG 18 H -0.28 0.69 0.52 -0.55 8.46 8.84 1shpA3 ARG 18 HA 0.09 0.21 0.81 -0.75 4.34 4.70 1shpA3 ARG 18 HB2 -0.69 -0.02 0.05 -0.04 1.90 1.21 1shpA3 ARG 18 HB3 -0.11 -0.00 0.13 -0.04 1.80 1.78 1shpA3 ARG 18 HG2 -0.12 -0.01 -0.49 -0.04 1.67 1.01 1shpA3 ARG 18 HG3 -0.41 -0.06 -0.10 -0.04 1.67 1.06 1shpA3 ARG 18 HD2 -0.24 -0.05 -0.32 -0.04 3.22 2.57 1shpA3 ARG 18 HD3 -0.02 0.13 -0.11 -0.04 3.22 3.17 1shpA3 PHE 19 H 0.40 0.75 0.28 -0.55 8.34 9.22 1shpA3 PHE 19 HA 0.39 0.23 0.85 -0.75 4.62 5.34 1shpA3 PHE 19 HB2 0.22 -0.04 -0.43 -0.04 3.15 2.86 1shpA3 PHE 19 HB3 0.20 -0.01 -0.34 -0.04 3.06 2.88 1shpA3 PHE 19 HD2 0.09 0.14 -0.48 -0.04 7.28 6.99 1shpA3 PHE 19 HE2 0.06 0.11 -0.06 -0.04 7.38 7.44 1shpA3 PHE 19 HZ 0.06 0.05 -0.02 -0.04 7.32 7.37 1shpA3 TYR 20 H 0.36 0.80 0.30 -0.55 8.29 9.20 1shpA3 TYR 20 HA 0.24 0.10 0.48 -0.75 4.56 4.63 1shpA3 TYR 20 HB2 -0.21 0.12 -0.06 -0.04 3.06 2.86 1shpA3 TYR 20 HB3 -0.76 0.07 -0.09 -0.04 2.98 2.16 1shpA3 TYR 20 HD2 -0.28 0.11 -0.18 -0.04 7.15 6.75 1shpA3 TYR 20 HE2 -0.18 0.07 -0.07 -0.04 6.85 6.64 1shpA3 PHE 21 H 0.43 0.21 -0.03 -0.55 8.34 8.41 1shpA3 PHE 21 HA -0.07 0.03 0.57 -0.75 4.62 4.40 1shpA3 PHE 21 HB2 0.05 -0.01 -0.00 -0.04 3.15 3.14 1shpA3 PHE 21 HB3 0.12 0.02 0.12 -0.04 3.06 3.28 1shpA3 PHE 21 HD2 -0.01 -0.01 -0.19 -0.04 7.28 7.04 1shpA3 PHE 21 HE2 -0.02 0.06 -0.31 -0.04 7.38 7.07 1shpA3 PHE 21 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1shpA3 ASP 22 H -0.77 0.70 0.24 -0.55 8.40 8.02 1shpA3 ASP 22 HA -0.46 0.08 0.75 -0.75 4.63 4.24 1shpA3 ASP 22 HB2 -1.27 0.11 0.14 -0.04 2.71 1.66 1shpA3 ASP 22 HB3 -0.54 0.05 0.20 -0.04 2.70 2.37 1shpA3 SER 23 H -0.19 0.03 0.25 -0.55 8.46 8.00 1shpA3 SER 23 HA -0.28 0.17 0.73 -0.75 4.49 4.37 1shpA3 SER 23 HB2 0.02 0.18 -0.04 -0.04 3.95 4.08 1shpA3 SER 23 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.91 1shpA3 GLU 24 H -0.09 -0.10 0.09 -0.55 8.60 7.95 1shpA3 GLU 24 HA -0.03 0.20 0.66 -0.75 4.29 4.36 1shpA3 GLU 24 HB2 -0.02 -0.10 0.15 -0.04 2.09 2.08 1shpA3 GLU 24 HB3 -0.02 0.08 0.04 -0.04 1.99 2.05 1shpA3 GLU 24 HG2 0.00 0.04 0.05 -0.04 2.34 2.38 1shpA3 GLU 24 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 1shpA3 THR 25 H -0.13 -0.06 -0.10 -0.55 8.28 7.44 1shpA3 THR 25 HA -0.05 0.19 0.61 -0.75 4.39 4.39 1shpA3 THR 25 HB -0.07 0.06 -0.06 -0.04 4.32 4.21 1shpA3 THR 25 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.07 1shpA3 GLY 26 H -0.26 -0.14 -0.48 -0.55 8.43 7.00 1shpA3 GLY 26 HA2 -0.18 0.11 0.36 -0.51 4.01 3.79 1shpA3 GLY 26 HA3 0.02 0.09 0.51 -0.51 4.01 4.12 1shpA3 LYS 27 H -0.45 0.25 0.12 -0.55 8.42 7.78 1shpA3 LYS 27 HA 0.05 0.13 0.74 -0.75 4.32 4.49 1shpA3 LYS 27 HB2 -0.11 -0.09 -0.19 -0.04 1.87 1.44 1shpA3 LYS 27 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.69 1shpA3 LYS 27 HG2 -0.00 0.23 -0.45 -0.04 1.46 1.19 1shpA3 LYS 27 HG3 -0.07 -0.07 -0.88 -0.04 1.46 0.40 1shpA3 LYS 27 HD2 -0.03 -0.07 -0.12 -0.04 1.69 1.43 1shpA3 LYS 27 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.53 1shpA3 LYS 27 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1shpA3 LYS 27 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.85 1shpA3 CYS 28 H 0.05 0.15 0.11 -0.55 8.50 8.27 1shpA3 CYS 28 HA 0.02 0.16 0.70 -0.75 4.58 4.71 1shpA3 CYS 28 HB2 0.06 -0.01 0.15 -0.04 2.97 3.12 1shpA3 CYS 28 HB3 0.13 -0.06 -0.03 -0.04 2.97 2.97 1shpA3 THR 29 H -0.14 0.74 0.45 -0.55 8.28 8.78 1shpA3 THR 29 HA 0.00 0.15 0.77 -0.75 4.39 4.56 1shpA3 THR 29 HB -0.87 -0.04 0.14 -0.04 4.32 3.51 1shpA3 THR 29 HG23 -0.04 0.05 0.00 -0.04 1.22 1.20 1shpA3 PRO 30 HA -0.74 0.21 0.75 -0.51 4.44 4.15 1shpA3 PRO 30 HB2 -0.27 0.03 0.01 -0.04 2.28 2.01 1shpA3 PRO 30 HB3 -1.00 -0.01 0.09 -0.04 2.02 1.05 1shpA3 PRO 30 HG2 -0.09 0.02 0.07 -0.04 2.03 2.00 1shpA3 PRO 30 HG3 -0.13 0.03 0.07 -0.04 2.03 1.96 1shpA3 PRO 30 HD2 -0.06 0.09 0.25 -0.04 3.68 3.93 1shpA3 PRO 30 HD3 -0.10 0.12 0.18 -0.04 3.65 3.81 1shpA3 PHE 31 H 0.09 0.83 0.39 -0.55 8.34 9.10 1shpA3 PHE 31 HA -0.06 0.05 0.39 -0.75 4.62 4.25 1shpA3 PHE 31 HB2 -0.17 -0.01 0.04 -0.04 3.15 2.96 1shpA3 PHE 31 HB3 -0.07 0.09 -0.25 -0.04 3.06 2.79 1shpA3 PHE 31 HD2 -0.02 0.05 -0.35 -0.04 7.28 6.92 1shpA3 PHE 31 HE2 0.03 0.14 -0.22 -0.04 7.38 7.29 1shpA3 PHE 31 HZ -0.07 0.11 -0.01 -0.04 7.32 7.32 1shpA3 ILE 32 H 0.03 0.18 0.10 -0.55 8.25 8.00 1shpA3 ILE 32 HA -0.32 0.17 0.75 -0.75 4.18 4.02 1shpA3 ILE 32 HB -0.07 0.01 0.12 -0.04 1.89 1.91 1shpA3 ILE 32 HG12 -0.07 -0.02 -0.00 -0.04 1.49 1.36 1shpA3 ILE 32 HG13 -0.06 0.03 -0.03 -0.04 1.21 1.11 1shpA3 ILE 32 HG23 -0.24 -0.02 -0.08 -0.04 0.93 0.54 1shpA3 ILE 32 HD13 -0.54 0.01 -0.17 -0.04 0.88 0.13 1shpA3 TYR 33 H -0.26 0.79 0.30 -0.55 8.29 8.56 1shpA3 TYR 33 HA -0.70 0.13 0.34 -0.75 4.56 3.58 1shpA3 TYR 33 HB2 -0.82 0.03 0.06 -0.04 3.06 2.29 1shpA3 TYR 33 HB3 -0.24 0.04 0.11 -0.04 2.98 2.85 1shpA3 TYR 33 HD2 -0.15 0.05 0.03 -0.04 7.15 7.04 1shpA3 TYR 33 HE2 -0.05 -0.01 -0.00 -0.04 6.85 6.75 1shpA3 GLY 34 H 0.01 0.09 -0.10 -0.55 8.43 7.88 1shpA3 GLY 34 HA2 0.01 0.00 0.39 -0.51 4.01 3.90 1shpA3 GLY 34 HA3 -0.07 0.29 0.57 -0.51 4.01 4.29 1shpA3 GLY 35 H -0.47 0.63 -0.52 -0.55 8.43 7.51 1shpA3 GLY 35 HA2 -0.25 -0.00 0.17 -0.51 4.01 3.42 1shpA3 GLY 35 HA3 0.05 0.10 0.65 -0.51 4.01 4.31 1shpA3 CYS 36 H -0.26 0.29 0.06 -0.55 8.50 8.04 1shpA3 CYS 36 HA -0.20 0.10 0.72 -0.75 4.58 4.45 1shpA3 CYS 36 HB2 -0.07 -0.01 0.06 -0.04 2.97 2.91 1shpA3 CYS 36 HB3 -0.08 0.04 -0.34 -0.04 2.97 2.54 1shpA3 GLY 37 H -0.08 0.17 0.10 -0.55 8.43 8.07 1shpA3 GLY 37 HA2 -0.05 0.04 0.31 -0.51 4.01 3.81 1shpA3 GLY 37 HA3 -0.06 0.07 0.52 -0.51 4.01 4.03 1shpA3 GLY 38 H -0.20 -0.12 -0.54 -0.55 8.43 7.02 1shpA3 GLY 38 HA2 -0.01 0.14 0.26 -0.51 4.01 3.89 1shpA3 GLY 38 HA3 -0.12 0.02 0.24 -0.51 4.01 3.64 1shpA3 ASN 39 H 0.30 0.27 0.10 -0.55 8.53 8.66 1shpA3 ASN 39 HA 0.06 0.13 0.43 -0.75 4.76 4.63 1shpA3 ASN 39 HB2 0.05 -0.12 0.16 -0.04 2.88 2.93 1shpA3 ASN 39 HB3 0.05 0.18 -0.08 -0.04 2.79 2.90 1shpA3 ASN 39 HD21 0.04 -0.04 -0.10 -0.04 7.03 6.88 1shpA3 ASN 39 HD22 0.03 0.62 -0.11 -0.04 7.74 8.24 1shpA3 GLY 40 H 0.03 0.19 0.12 -0.55 8.43 8.22 1shpA3 GLY 40 HA2 -0.09 0.16 0.49 -0.51 4.01 4.07 1shpA3 GLY 40 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 1shpA3 ASN 41 H -0.01 0.12 -0.48 -0.55 8.53 7.61 1shpA3 ASN 41 HA -0.05 0.05 0.61 -0.75 4.76 4.62 1shpA3 ASN 41 HB2 0.12 0.13 -0.25 -0.04 2.88 2.85 1shpA3 ASN 41 HB3 0.06 0.07 -0.10 -0.04 2.79 2.77 1shpA3 ASN 41 HD21 0.17 0.72 0.23 -0.04 7.03 8.12 1shpA3 ASN 41 HD22 0.26 0.45 0.14 -0.04 7.74 8.55 1shpA3 ASN 42 H -1.17 0.65 -0.37 -0.55 8.53 7.09 1shpA3 ASN 42 HA -0.11 0.16 0.73 -0.75 4.76 4.79 1shpA3 ASN 42 HB2 -0.25 0.05 -0.32 -0.04 2.88 2.33 1shpA3 ASN 42 HB3 -0.41 0.03 -0.00 -0.04 2.79 2.36 1shpA3 ASN 42 HD21 -0.37 0.05 -0.00 -0.04 7.03 6.66 1shpA3 ASN 42 HD22 -1.14 -0.06 -0.06 -0.04 7.74 6.44 1shpA3 PHE 43 H 0.04 0.75 0.32 -0.55 8.34 8.90 1shpA3 PHE 43 HA 0.01 0.15 0.81 -0.75 4.62 4.83 1shpA3 PHE 43 HB2 0.16 0.06 -0.09 -0.04 3.15 3.24 1shpA3 PHE 43 HB3 0.03 -0.15 -0.02 -0.04 3.06 2.88 1shpA3 PHE 43 HD2 0.08 -0.02 -0.17 -0.04 7.28 7.13 1shpA3 PHE 43 HE2 0.07 -0.01 -0.03 -0.04 7.38 7.36 1shpA3 PHE 43 HZ 0.04 -0.00 -0.00 -0.04 7.32 7.31 1shpA3 GLU 44 H 0.16 0.15 0.18 -0.55 8.60 8.55 1shpA3 GLU 44 HA 0.11 0.17 0.51 -0.75 4.29 4.33 1shpA3 GLU 44 HB2 0.07 0.03 0.16 -0.04 2.09 2.31 1shpA3 GLU 44 HB3 0.08 -0.05 0.08 -0.04 1.99 2.06 1shpA3 GLU 44 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 1shpA3 GLU 44 HG3 0.08 0.03 0.08 -0.04 2.34 2.50 1shpA3 THR 45 H 0.09 0.02 -0.03 -0.55 8.28 7.81 1shpA3 THR 45 HA -0.40 0.29 0.76 -0.75 4.39 4.29 1shpA3 THR 45 HB -0.18 -0.06 0.06 -0.04 4.32 4.11 1shpA3 THR 45 HG23 0.02 0.07 -0.18 -0.04 1.22 1.08 1shpA3 LEU 46 H -1.66 0.27 0.06 -0.55 8.37 6.50 1shpA3 LEU 46 HA -0.30 0.08 0.46 -0.75 4.35 3.84 1shpA3 LEU 46 HB2 -0.21 0.14 -0.00 -0.04 1.64 1.53 1shpA3 LEU 46 HB3 -0.53 -0.00 0.11 -0.04 1.64 1.17 1shpA3 LEU 46 HG -0.11 -0.01 -0.32 -0.04 1.64 1.16 1shpA3 LEU 46 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1shpA3 LEU 46 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 1shpA3 HIS 47 H -0.16 0.12 -0.15 -0.55 8.41 7.67 1shpA3 HIS 47 HA -0.11 0.13 0.34 -0.75 4.63 4.24 1shpA3 HIS 47 HB2 -0.09 0.07 0.06 -0.04 3.26 3.26 1shpA3 HIS 47 HB3 -0.11 -0.08 0.05 -0.04 3.20 3.02 1shpA3 HIS 47 HD2 -0.05 -0.07 -0.12 -0.04 6.97 6.68 1shpA3 HIS 47 HE1 -0.04 0.05 -0.04 -0.04 7.75 7.67 1shpA3 GLN 48 H -0.14 -0.00 -0.39 -0.55 8.47 7.39 1shpA3 GLN 48 HA -0.42 0.13 0.36 -0.75 4.36 3.68 1shpA3 GLN 48 HB2 0.01 -0.01 0.09 -0.04 2.15 2.21 1shpA3 GLN 48 HB3 0.04 -0.07 0.14 -0.04 2.02 2.08 1shpA3 GLN 48 HG2 -0.06 0.07 -0.16 -0.04 2.40 2.21 1shpA3 GLN 48 HG3 -0.04 0.06 0.04 -0.04 2.39 2.40 1shpA3 GLN 48 HE21 0.12 0.05 0.02 -0.04 6.97 7.12 1shpA3 GLN 48 HE22 0.13 0.04 0.06 -0.04 7.69 7.88 1shpA3 CYS 49 H -0.18 0.54 -0.10 -0.55 8.50 8.21 1shpA3 CYS 49 HA -1.25 0.03 0.28 -0.75 4.58 2.89 1shpA3 CYS 49 HB2 0.22 -0.01 -0.18 -0.04 2.97 2.96 1shpA3 CYS 49 HB3 -0.04 0.03 0.06 -0.04 2.97 2.98 1shpA3 ARG 50 H -0.22 0.68 -0.29 -0.55 8.46 8.07 1shpA3 ARG 50 HA -0.13 -0.05 0.36 -0.75 4.34 3.77 1shpA3 ARG 50 HB2 -0.09 -0.07 0.03 -0.04 1.90 1.73 1shpA3 ARG 50 HB3 -0.17 0.11 0.13 -0.04 1.80 1.82 1shpA3 ARG 50 HG2 -0.11 0.09 -0.24 -0.04 1.67 1.36 1shpA3 ARG 50 HG3 -0.08 -0.22 -0.16 -0.04 1.67 1.17 1shpA3 ARG 50 HD2 -0.04 -0.07 -0.05 -0.04 3.22 3.01 1shpA3 ARG 50 HD3 -0.03 0.18 -0.06 -0.04 3.22 3.27 1shpA3 ALA 51 H -0.34 0.59 -0.02 -0.55 8.40 8.09 1shpA3 ALA 51 HA -0.17 0.02 0.29 -0.75 4.34 3.73 1shpA3 ALA 51 HB3 -0.32 -0.02 0.10 -0.04 1.41 1.13 1shpA3 ILE 52 H -0.36 0.55 -0.27 -0.55 8.25 7.62 1shpA3 ILE 52 HA -0.16 0.02 0.53 -0.75 4.18 3.82 1shpA3 ILE 52 HB -0.72 0.03 0.09 -0.04 1.89 1.24 1shpA3 ILE 52 HG12 -0.27 0.04 0.01 -0.04 1.49 1.23 1shpA3 ILE 52 HG13 -0.34 -0.10 -0.06 -0.04 1.21 0.67 1shpA3 ILE 52 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.73 1shpA3 ILE 52 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1shpA3 CYS 53 H -0.29 0.53 0.04 -0.55 8.50 8.24 1shpA3 CYS 53 HA -0.18 0.13 0.71 -0.75 4.58 4.48 1shpA3 CYS 53 HB2 -0.14 -0.10 -0.15 -0.04 2.97 2.54 1shpA3 CYS 53 HB3 -0.20 0.05 0.03 -0.04 2.97 2.81 1shpA3 ARG 54 H -0.17 0.67 0.19 -0.55 8.46 8.59 1shpA3 ARG 54 HA -0.15 0.14 0.64 -0.75 4.34 4.22 1shpA3 ARG 54 HB2 -0.09 -0.00 0.10 -0.04 1.90 1.87 1shpA3 ARG 54 HB3 -0.06 -0.16 0.19 -0.04 1.80 1.73 1shpA3 ARG 54 HG2 -0.06 0.01 -0.26 -0.04 1.67 1.32 1shpA3 ARG 54 HG3 0.01 -0.10 -0.03 -0.04 1.67 1.50 1shpA3 ARG 54 HD2 0.25 -0.08 -0.12 -0.04 3.22 3.22 1shpA3 ARG 54 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1shpA3 ALA 55 H -0.06 0.01 0.03 -0.55 8.40 7.83 1shpA3 ALA 55 HA -0.07 0.21 -0.14 -0.75 4.34 3.58 1shpA3 ALA 55 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42