============================================================================= 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 13.235 -0.845 -2.026 -99.200 -91.000 PHE 16 1.000 9.248 -7.901 1.039 -99.200 -91.000 PHE 19 1.000 2.210 1.371 -7.636 -99.200 -91.000 TYR 20 0.840 0.280 4.889 0.001 -99.200 -91.000 PHE 21 1.000 -8.003 5.639 -2.435 -99.200 -91.000 PHE 31 1.000 2.791 0.555 0.919 -99.200 -91.000 TYR 33 0.840 4.010 -5.754 2.894 -99.200 -91.000 PHE 43 1.000 -4.662 -2.909 -2.812 -99.200 -91.000 HIS 47 0.900 -4.428 -4.028 -13.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA11 SER 1 HA -0.04 -0.02 0.21 -0.75 4.49 3.89 1shpA11 SER 1 HB2 -0.14 -0.07 -0.04 -0.04 3.95 3.67 1shpA11 SER 1 HB3 -0.07 0.02 0.08 -0.04 3.93 3.91 1shpA11 ILE 2 H -0.02 0.17 0.09 -0.55 8.25 7.93 1shpA11 ILE 2 HA -0.02 0.06 0.40 -0.75 4.18 3.86 1shpA11 ILE 2 HB 0.01 -0.06 -0.05 -0.04 1.89 1.75 1shpA11 ILE 2 HG12 0.03 -0.02 0.06 -0.04 1.49 1.53 1shpA11 ILE 2 HG13 0.14 0.04 -0.14 -0.04 1.21 1.21 1shpA11 ILE 2 HG23 0.00 0.02 0.06 -0.04 0.93 0.97 1shpA11 ILE 2 HD13 0.18 0.03 -0.07 -0.04 0.88 0.98 1shpA11 CYS 3 H -0.10 0.06 -0.46 -0.55 8.50 7.45 1shpA11 CYS 3 HA -0.05 -0.03 0.25 -0.75 4.58 3.99 1shpA11 CYS 3 HB2 -0.62 0.09 -0.11 -0.04 2.97 2.29 1shpA11 CYS 3 HB3 -1.50 -0.02 -0.02 -0.04 2.97 1.39 1shpA11 SER 4 H -0.09 0.55 -0.45 -0.55 8.46 7.92 1shpA11 SER 4 HA 0.01 -0.01 0.43 -0.75 4.49 4.18 1shpA11 SER 4 HB2 -0.04 0.25 0.11 -0.04 3.95 4.23 1shpA11 SER 4 HB3 -0.01 -0.06 -0.06 -0.04 3.93 3.76 1shpA11 GLU 5 H -0.01 0.45 -0.06 -0.55 8.60 8.43 1shpA11 GLU 5 HA -0.00 0.01 0.42 -0.75 4.29 3.97 1shpA11 GLU 5 HB2 -0.02 0.10 0.25 -0.04 2.09 2.38 1shpA11 GLU 5 HB3 -0.04 0.02 0.03 -0.04 1.99 1.96 1shpA11 GLU 5 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1shpA11 GLU 5 HG3 -0.02 -0.14 0.08 -0.04 2.34 2.22 1shpA11 PRO 6 HA 0.13 0.02 0.41 -0.51 4.44 4.49 1shpA11 PRO 6 HB2 -0.02 0.07 0.12 -0.04 2.28 2.41 1shpA11 PRO 6 HB3 0.05 -0.03 0.16 -0.04 2.02 2.16 1shpA11 PRO 6 HG2 -0.03 0.07 -0.03 -0.04 2.03 2.00 1shpA11 PRO 6 HG3 0.00 -0.01 0.08 -0.04 2.03 2.07 1shpA11 PRO 6 HD2 -0.01 0.01 0.21 -0.04 3.68 3.85 1shpA11 PRO 6 HD3 0.02 0.25 0.30 -0.04 3.65 4.17 1shpA11 LYS 7 H -0.21 0.00 0.14 -0.55 8.42 7.80 1shpA11 LYS 7 HA -1.15 0.06 0.50 -0.75 4.32 2.98 1shpA11 LYS 7 HB2 -2.24 0.03 0.05 -0.04 1.87 -0.33 1shpA11 LYS 7 HB3 -0.55 -0.06 0.14 -0.04 1.79 1.28 1shpA11 LYS 7 HG2 -0.19 -0.00 -0.36 -0.04 1.46 0.86 1shpA11 LYS 7 HG3 -0.24 -0.00 -0.13 -0.04 1.46 1.04 1shpA11 LYS 7 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1shpA11 LYS 7 HD3 -0.19 0.04 -0.00 -0.04 1.68 1.49 1shpA11 LYS 7 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 1shpA11 LYS 7 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1shpA11 LYS 8 H -0.26 0.26 0.09 -0.55 8.42 7.96 1shpA11 LYS 8 HA -0.02 0.02 0.38 -0.75 4.32 3.95 1shpA11 LYS 8 HB2 0.00 -0.06 0.04 -0.04 1.87 1.80 1shpA11 LYS 8 HB3 -0.05 0.16 -0.20 -0.04 1.79 1.66 1shpA11 LYS 8 HG2 -0.02 -0.06 -0.10 -0.04 1.46 1.24 1shpA11 LYS 8 HG3 0.03 0.00 -0.18 -0.04 1.46 1.27 1shpA11 LYS 8 HD2 -0.05 0.17 -0.19 -0.04 1.69 1.58 1shpA11 LYS 8 HD3 -0.02 0.08 -0.10 -0.04 1.68 1.59 1shpA11 LYS 8 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1shpA11 LYS 8 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.85 1shpA11 VAL 9 H 0.06 0.13 0.10 -0.55 8.24 7.98 1shpA11 VAL 9 HA 0.18 0.18 0.56 -0.75 4.13 4.29 1shpA11 VAL 9 HB 0.04 -0.00 0.20 -0.04 2.12 2.32 1shpA11 VAL 9 HG13 0.01 0.06 -0.14 -0.04 0.97 0.86 1shpA11 VAL 9 HG23 0.06 0.04 0.04 -0.04 0.95 1.04 1shpA11 GLY 10 H 0.04 0.22 0.14 -0.55 8.43 8.29 1shpA11 GLY 10 HA2 0.05 0.16 0.16 -0.51 4.01 3.87 1shpA11 GLY 10 HA3 0.03 -0.06 0.55 -0.51 4.01 4.02 1shpA11 ARG 11 H 0.01 0.04 0.05 -0.55 8.46 8.01 1shpA11 ARG 11 HA 0.00 0.14 0.59 -0.75 4.34 4.32 1shpA11 ARG 11 HB2 -0.00 -0.11 0.13 -0.04 1.90 1.87 1shpA11 ARG 11 HB3 -0.00 0.05 0.01 -0.04 1.80 1.82 1shpA11 ARG 11 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 1shpA11 ARG 11 HG3 0.00 0.05 0.04 -0.04 1.67 1.73 1shpA11 ARG 11 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1shpA11 ARG 11 HD3 0.01 -0.07 0.07 -0.04 3.22 3.19 1shpA11 CYS 12 H -0.02 -0.14 -0.15 -0.55 8.50 7.64 1shpA11 CYS 12 HA -0.01 0.09 0.37 -0.75 4.58 4.27 1shpA11 CYS 12 HB2 -0.11 -0.20 -0.59 -0.04 2.97 2.03 1shpA11 CYS 12 HB3 -0.01 0.12 -0.09 -0.04 2.97 2.95 1shpA11 LYS 13 H 0.01 0.10 0.01 -0.55 8.42 7.99 1shpA11 LYS 13 HA 0.00 0.13 0.61 -0.75 4.32 4.31 1shpA11 LYS 13 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 1shpA11 LYS 13 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1shpA11 LYS 13 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.33 1shpA11 LYS 13 HG3 0.00 0.17 -0.73 -0.04 1.46 0.87 1shpA11 LYS 13 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 1shpA11 LYS 13 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1shpA11 LYS 13 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 1shpA11 LYS 13 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 1shpA11 GLY 14 H 0.07 0.63 0.10 -0.55 8.43 8.68 1shpA11 GLY 14 HA2 -0.07 0.06 0.70 -0.51 4.01 4.19 1shpA11 GLY 14 HA3 -0.06 0.04 0.28 -0.51 4.01 3.75 1shpA11 TYR 15 H -0.16 0.12 0.06 -0.55 8.29 7.75 1shpA11 TYR 15 HA -0.13 0.12 0.46 -0.75 4.56 4.26 1shpA11 TYR 15 HB2 -0.13 0.01 0.07 -0.04 3.06 2.98 1shpA11 TYR 15 HB3 -0.20 -0.02 0.21 -0.04 2.98 2.93 1shpA11 TYR 15 HD2 -0.09 0.01 0.02 -0.04 7.15 7.05 1shpA11 TYR 15 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 1shpA11 PHE 16 H -0.10 0.71 -0.00 -0.55 8.34 8.39 1shpA11 PHE 16 HA -0.12 0.15 0.76 -0.75 4.62 4.67 1shpA11 PHE 16 HB2 -0.15 0.06 0.03 -0.04 3.15 3.04 1shpA11 PHE 16 HB3 0.02 0.01 -0.06 -0.04 3.06 2.99 1shpA11 PHE 16 HD2 -0.15 0.16 -0.29 -0.04 7.28 6.96 1shpA11 PHE 16 HE2 -0.08 0.02 -0.04 -0.04 7.38 7.23 1shpA11 PHE 16 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.18 1shpA11 PRO 17 HA -0.34 0.12 0.65 -0.51 4.44 4.37 1shpA11 PRO 17 HB2 -0.08 0.02 0.03 -0.04 2.28 2.21 1shpA11 PRO 17 HB3 -0.29 -0.02 0.07 -0.04 2.02 1.73 1shpA11 PRO 17 HG2 -0.01 0.01 0.16 -0.04 2.03 2.15 1shpA11 PRO 17 HG3 -0.03 0.01 0.08 -0.04 2.03 2.04 1shpA11 PRO 17 HD2 -0.09 0.10 0.25 -0.04 3.68 3.90 1shpA11 PRO 17 HD3 -0.57 0.15 -0.07 -0.04 3.65 3.11 1shpA11 ARG 18 H -0.35 0.72 0.52 -0.55 8.46 8.79 1shpA11 ARG 18 HA 0.14 0.18 0.69 -0.75 4.34 4.59 1shpA11 ARG 18 HB2 -0.69 -0.05 -0.02 -0.04 1.90 1.10 1shpA11 ARG 18 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 1shpA11 ARG 18 HG2 0.02 0.03 -0.53 -0.04 1.67 1.15 1shpA11 ARG 18 HG3 -0.18 -0.08 -0.13 -0.04 1.67 1.24 1shpA11 ARG 18 HD2 -0.02 0.01 -0.42 -0.04 3.22 2.75 1shpA11 ARG 18 HD3 0.09 0.06 -0.04 -0.04 3.22 3.29 1shpA11 PHE 19 H 0.46 0.76 0.20 -0.55 8.34 9.22 1shpA11 PHE 19 HA 0.42 0.25 0.86 -0.75 4.62 5.40 1shpA11 PHE 19 HB2 0.25 -0.09 -0.42 -0.04 3.15 2.85 1shpA11 PHE 19 HB3 0.23 -0.00 -0.38 -0.04 3.06 2.87 1shpA11 PHE 19 HD2 0.11 0.11 -0.54 -0.04 7.28 6.92 1shpA11 PHE 19 HE2 0.06 0.11 -0.08 -0.04 7.38 7.43 1shpA11 PHE 19 HZ 0.06 0.05 -0.02 -0.04 7.32 7.37 1shpA11 TYR 20 H 0.48 0.82 0.29 -0.55 8.29 9.33 1shpA11 TYR 20 HA 0.22 0.09 0.56 -0.75 4.56 4.68 1shpA11 TYR 20 HB2 -0.20 0.17 -0.07 -0.04 3.06 2.92 1shpA11 TYR 20 HB3 -0.72 0.07 -0.11 -0.04 2.98 2.18 1shpA11 TYR 20 HD2 -0.05 0.12 -0.16 -0.04 7.15 7.02 1shpA11 TYR 20 HE2 -0.04 0.08 -0.10 -0.04 6.85 6.75 1shpA11 PHE 21 H 0.41 0.22 -0.01 -0.55 8.34 8.41 1shpA11 PHE 21 HA -0.06 0.03 0.52 -0.75 4.62 4.35 1shpA11 PHE 21 HB2 0.08 -0.05 0.03 -0.04 3.15 3.17 1shpA11 PHE 21 HB3 0.08 0.12 0.15 -0.04 3.06 3.37 1shpA11 PHE 21 HD2 -0.02 0.04 -0.29 -0.04 7.28 6.97 1shpA11 PHE 21 HE2 -0.02 0.01 -0.15 -0.04 7.38 7.18 1shpA11 PHE 21 HZ -0.02 0.03 -0.11 -0.04 7.32 7.18 1shpA11 ASP 22 H -0.52 0.71 0.17 -0.55 8.40 8.20 1shpA11 ASP 22 HA -0.28 0.05 0.69 -0.75 4.63 4.34 1shpA11 ASP 22 HB2 -1.21 0.08 0.14 -0.04 2.71 1.69 1shpA11 ASP 22 HB3 -0.43 0.12 0.29 -0.04 2.70 2.64 1shpA11 SER 23 H 0.17 0.40 0.16 -0.55 8.46 8.64 1shpA11 SER 23 HA 0.23 0.07 0.51 -0.75 4.49 4.55 1shpA11 SER 23 HB2 0.27 0.35 0.12 -0.04 3.95 4.64 1shpA11 SER 23 HB3 0.13 0.02 0.05 -0.04 3.93 4.09 1shpA11 GLU 24 H 0.04 -0.01 -0.21 -0.55 8.60 7.88 1shpA11 GLU 24 HA 0.03 0.13 0.37 -0.75 4.29 4.06 1shpA11 GLU 24 HB2 0.04 -0.08 0.08 -0.04 2.09 2.09 1shpA11 GLU 24 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 1shpA11 GLU 24 HG2 0.04 0.05 0.05 -0.04 2.34 2.45 1shpA11 GLU 24 HG3 0.07 -0.01 0.07 -0.04 2.34 2.42 1shpA11 THR 25 H -0.06 -0.05 -0.25 -0.55 8.28 7.37 1shpA11 THR 25 HA -0.04 0.16 0.65 -0.75 4.39 4.41 1shpA11 THR 25 HB -0.08 0.03 -0.03 -0.04 4.32 4.19 1shpA11 THR 25 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 1shpA11 GLY 26 H -0.17 0.21 -0.04 -0.55 8.43 7.88 1shpA11 GLY 26 HA2 -0.30 0.00 0.26 -0.51 4.01 3.47 1shpA11 GLY 26 HA3 -0.14 0.08 0.52 -0.51 4.01 3.96 1shpA11 LYS 27 H -0.48 0.41 0.14 -0.55 8.42 7.93 1shpA11 LYS 27 HA -0.34 0.15 0.73 -0.75 4.32 4.11 1shpA11 LYS 27 HB2 -0.19 -0.07 -0.08 -0.04 1.87 1.48 1shpA11 LYS 27 HB3 -0.14 0.04 -0.08 -0.04 1.79 1.57 1shpA11 LYS 27 HG2 -0.15 0.12 -0.37 -0.04 1.46 1.02 1shpA11 LYS 27 HG3 -0.17 0.02 -0.79 -0.04 1.46 0.48 1shpA11 LYS 27 HD2 -0.08 -0.06 -0.11 -0.04 1.69 1.40 1shpA11 LYS 27 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.46 1shpA11 LYS 27 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.81 1shpA11 LYS 27 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.83 1shpA11 CYS 28 H -0.16 0.17 0.13 -0.55 8.50 8.09 1shpA11 CYS 28 HA -0.06 0.14 0.69 -0.75 4.58 4.60 1shpA11 CYS 28 HB2 0.00 0.00 0.16 -0.04 2.97 3.09 1shpA11 CYS 28 HB3 0.12 -0.07 -0.03 -0.04 2.97 2.96 1shpA11 THR 29 H -0.09 0.73 0.44 -0.55 8.28 8.82 1shpA11 THR 29 HA 0.02 0.14 0.76 -0.75 4.39 4.56 1shpA11 THR 29 HB -0.67 -0.03 0.13 -0.04 4.32 3.71 1shpA11 THR 29 HG23 0.02 0.05 0.00 -0.04 1.22 1.26 1shpA11 PRO 30 HA -0.70 0.21 0.75 -0.51 4.44 4.19 1shpA11 PRO 30 HB2 -0.26 0.04 0.00 -0.04 2.28 2.02 1shpA11 PRO 30 HB3 -0.95 -0.02 0.08 -0.04 2.02 1.09 1shpA11 PRO 30 HG2 -0.08 0.03 0.08 -0.04 2.03 2.03 1shpA11 PRO 30 HG3 -0.13 0.02 0.07 -0.04 2.03 1.96 1shpA11 PRO 30 HD2 -0.05 0.10 0.25 -0.04 3.68 3.95 1shpA11 PRO 30 HD3 -0.15 0.10 0.18 -0.04 3.65 3.74 1shpA11 PHE 31 H 0.01 0.83 0.42 -0.55 8.34 9.05 1shpA11 PHE 31 HA -0.06 0.07 0.44 -0.75 4.62 4.31 1shpA11 PHE 31 HB2 -0.26 -0.03 0.03 -0.04 3.15 2.85 1shpA11 PHE 31 HB3 -0.24 0.06 -0.26 -0.04 3.06 2.58 1shpA11 PHE 31 HD2 -0.02 0.03 -0.38 -0.04 7.28 6.87 1shpA11 PHE 31 HE2 -0.00 0.14 -0.23 -0.04 7.38 7.25 1shpA11 PHE 31 HZ -0.18 -0.01 -0.08 -0.04 7.32 7.02 1shpA11 ILE 32 H -0.01 0.15 0.06 -0.55 8.25 7.90 1shpA11 ILE 32 HA -0.39 0.16 0.74 -0.75 4.18 3.94 1shpA11 ILE 32 HB -0.06 -0.05 0.10 -0.04 1.89 1.84 1shpA11 ILE 32 HG12 -0.05 0.00 -0.07 -0.04 1.49 1.33 1shpA11 ILE 32 HG13 -0.79 0.02 -0.16 -0.04 1.21 0.24 1shpA11 ILE 32 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.59 1shpA11 ILE 32 HD13 -0.15 0.00 -0.23 -0.04 0.88 0.47 1shpA11 TYR 33 H -0.37 0.75 0.28 -0.55 8.29 8.40 1shpA11 TYR 33 HA -0.19 0.15 0.79 -0.75 4.56 4.57 1shpA11 TYR 33 HB2 -0.61 -0.01 0.07 -0.04 3.06 2.47 1shpA11 TYR 33 HB3 -0.32 0.20 0.13 -0.04 2.98 2.96 1shpA11 TYR 33 HD2 -0.10 0.16 0.10 -0.04 7.15 7.26 1shpA11 TYR 33 HE2 -0.21 -0.00 0.08 -0.04 6.85 6.69 1shpA11 GLY 34 H -0.01 0.69 0.29 -0.55 8.43 8.85 1shpA11 GLY 34 HA2 -0.06 0.11 0.20 -0.51 4.01 3.76 1shpA11 GLY 34 HA3 -0.13 0.17 -0.04 -0.51 4.01 3.51 1shpA11 GLY 35 H -2.03 0.13 -0.05 -0.55 8.43 5.93 1shpA11 GLY 35 HA2 -1.41 0.07 0.24 -0.51 4.01 2.41 1shpA11 GLY 35 HA3 -0.63 0.13 0.68 -0.51 4.01 3.67 1shpA11 CYS 36 H -0.36 0.04 0.03 -0.55 8.50 7.66 1shpA11 CYS 36 HA -0.05 0.26 0.74 -0.75 4.58 4.78 1shpA11 CYS 36 HB2 -0.06 -0.04 -0.03 -0.04 2.97 2.80 1shpA11 CYS 36 HB3 -0.00 -0.08 0.13 -0.04 2.97 2.99 1shpA11 GLY 37 H 0.02 0.13 0.09 -0.55 8.43 8.13 1shpA11 GLY 37 HA2 0.05 0.12 0.53 -0.51 4.01 4.20 1shpA11 GLY 37 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 1shpA11 GLY 38 H 0.23 0.64 -0.15 -0.55 8.43 8.61 1shpA11 GLY 38 HA2 0.14 0.03 0.38 -0.51 4.01 4.05 1shpA11 GLY 38 HA3 0.26 0.06 0.35 -0.51 4.01 4.17 1shpA11 ASN 39 H -0.06 0.35 0.15 -0.55 8.53 8.43 1shpA11 ASN 39 HA -0.04 0.05 0.10 -0.75 4.76 4.12 1shpA11 ASN 39 HB2 -0.05 -0.16 0.20 -0.04 2.88 2.83 1shpA11 ASN 39 HB3 -0.03 0.29 0.29 -0.04 2.79 3.30 1shpA11 ASN 39 HD21 -0.06 -0.06 -0.10 -0.04 7.03 6.77 1shpA11 ASN 39 HD22 -0.13 0.46 -0.19 -0.04 7.74 7.85 1shpA11 GLY 40 H -0.08 0.18 0.12 -0.55 8.43 8.11 1shpA11 GLY 40 HA2 -0.16 0.15 0.58 -0.51 4.01 4.07 1shpA11 GLY 40 HA3 -0.09 0.03 0.32 -0.51 4.01 3.76 1shpA11 ASN 41 H -0.16 0.11 -0.25 -0.55 8.53 7.68 1shpA11 ASN 41 HA -0.41 0.03 0.48 -0.75 4.76 4.11 1shpA11 ASN 41 HB2 -0.02 0.09 -0.03 -0.04 2.88 2.88 1shpA11 ASN 41 HB3 -0.07 0.14 0.09 -0.04 2.79 2.90 1shpA11 ASN 41 HD21 0.11 0.69 0.04 -0.04 7.03 7.84 1shpA11 ASN 41 HD22 0.28 0.32 0.14 -0.04 7.74 8.44 1shpA11 ASN 42 H -1.29 0.56 -0.18 -0.55 8.53 7.08 1shpA11 ASN 42 HA 0.07 0.14 0.62 -0.75 4.76 4.83 1shpA11 ASN 42 HB2 -0.24 -0.06 -0.66 -0.04 2.88 1.89 1shpA11 ASN 42 HB3 -0.40 0.05 -0.02 -0.04 2.79 2.38 1shpA11 ASN 42 HD21 -1.71 -0.10 0.06 -0.04 7.03 5.24 1shpA11 ASN 42 HD22 -0.14 0.01 -0.04 -0.04 7.74 7.53 1shpA11 PHE 43 H 0.10 0.77 0.27 -0.55 8.34 8.94 1shpA11 PHE 43 HA 0.05 0.13 0.53 -0.75 4.62 4.58 1shpA11 PHE 43 HB2 0.18 0.08 -0.02 -0.04 3.15 3.36 1shpA11 PHE 43 HB3 0.06 -0.19 0.04 -0.04 3.06 2.93 1shpA11 PHE 43 HD2 0.09 0.01 -0.12 -0.04 7.28 7.22 1shpA11 PHE 43 HE2 0.03 0.00 -0.03 -0.04 7.38 7.35 1shpA11 PHE 43 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.19 1shpA11 GLU 44 H 0.23 0.13 0.19 -0.55 8.60 8.61 1shpA11 GLU 44 HA 0.18 0.24 0.53 -0.75 4.29 4.48 1shpA11 GLU 44 HB2 0.12 -0.02 0.17 -0.04 2.09 2.33 1shpA11 GLU 44 HB3 0.10 -0.03 0.03 -0.04 1.99 2.05 1shpA11 GLU 44 HG2 0.08 -0.00 0.04 -0.04 2.34 2.42 1shpA11 GLU 44 HG3 0.11 0.05 0.10 -0.04 2.34 2.56 1shpA11 THR 45 H 0.11 0.05 0.00 -0.55 8.28 7.90 1shpA11 THR 45 HA -0.59 0.28 0.71 -0.75 4.39 4.04 1shpA11 THR 45 HB -0.21 -0.05 0.07 -0.04 4.32 4.09 1shpA11 THR 45 HG23 0.01 0.07 -0.20 -0.04 1.22 1.05 1shpA11 LEU 46 H -1.58 0.28 0.06 -0.55 8.37 6.58 1shpA11 LEU 46 HA -0.22 0.08 0.47 -0.75 4.35 3.93 1shpA11 LEU 46 HB2 -0.09 0.15 -0.00 -0.04 1.64 1.65 1shpA11 LEU 46 HB3 -0.41 -0.01 0.11 -0.04 1.64 1.29 1shpA11 LEU 46 HG -0.09 -0.01 -0.35 -0.04 1.64 1.16 1shpA11 LEU 46 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.86 1shpA11 LEU 46 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 1shpA11 HIS 47 H -0.15 0.11 -0.14 -0.55 8.41 7.69 1shpA11 HIS 47 HA -0.10 0.14 0.38 -0.75 4.63 4.30 1shpA11 HIS 47 HB2 -0.09 0.08 0.07 -0.04 3.26 3.28 1shpA11 HIS 47 HB3 -0.12 -0.08 0.05 -0.04 3.20 3.01 1shpA11 HIS 47 HD2 -0.06 -0.08 -0.12 -0.04 6.97 6.67 1shpA11 HIS 47 HE1 -0.04 0.05 -0.05 -0.04 7.75 7.67 1shpA11 GLN 48 H -0.10 -0.00 -0.39 -0.55 8.47 7.43 1shpA11 GLN 48 HA -0.41 0.12 0.31 -0.75 4.36 3.64 1shpA11 GLN 48 HB2 0.03 0.03 0.08 -0.04 2.15 2.24 1shpA11 GLN 48 HB3 0.02 -0.13 0.16 -0.04 2.02 2.03 1shpA11 GLN 48 HG2 -0.14 0.06 -0.15 -0.04 2.40 2.13 1shpA11 GLN 48 HG3 -0.07 0.07 0.02 -0.04 2.39 2.36 1shpA11 GLN 48 HE21 0.07 0.04 0.02 -0.04 6.97 7.06 1shpA11 GLN 48 HE22 0.10 0.06 0.05 -0.04 7.69 7.85 1shpA11 CYS 49 H -0.15 0.60 -0.07 -0.55 8.50 8.34 1shpA11 CYS 49 HA -1.00 0.01 0.31 -0.75 4.58 3.14 1shpA11 CYS 49 HB2 0.33 -0.01 -0.18 -0.04 2.97 3.08 1shpA11 CYS 49 HB3 0.03 0.03 0.07 -0.04 2.97 3.06 1shpA11 ARG 50 H -0.17 0.64 -0.29 -0.55 8.46 8.09 1shpA11 ARG 50 HA -0.04 -0.02 0.35 -0.75 4.34 3.87 1shpA11 ARG 50 HB2 -0.07 -0.06 0.07 -0.04 1.90 1.80 1shpA11 ARG 50 HB3 -0.14 0.06 0.14 -0.04 1.80 1.83 1shpA11 ARG 50 HG2 -0.07 0.02 -0.15 -0.04 1.67 1.43 1shpA11 ARG 50 HG3 -0.04 0.10 -0.02 -0.04 1.67 1.67 1shpA11 ARG 50 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.18 1shpA11 ARG 50 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.12 1shpA11 ALA 51 H -0.30 0.62 -0.03 -0.55 8.40 8.14 1shpA11 ALA 51 HA -0.15 0.02 0.23 -0.75 4.34 3.68 1shpA11 ALA 51 HB3 -0.33 -0.02 0.07 -0.04 1.41 1.09 1shpA11 ILE 52 H -0.35 0.62 -0.24 -0.55 8.25 7.73 1shpA11 ILE 52 HA -0.16 0.01 0.46 -0.75 4.18 3.74 1shpA11 ILE 52 HB -0.77 0.05 0.09 -0.04 1.89 1.21 1shpA11 ILE 52 HG12 -0.32 0.04 0.02 -0.04 1.49 1.19 1shpA11 ILE 52 HG13 -0.51 -0.10 -0.06 -0.04 1.21 0.51 1shpA11 ILE 52 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1shpA11 ILE 52 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.77 1shpA11 CYS 53 H -0.22 0.59 -0.06 -0.55 8.50 8.25 1shpA11 CYS 53 HA -0.12 -0.01 0.39 -0.75 4.58 4.09 1shpA11 CYS 53 HB2 -0.07 -0.08 0.08 -0.04 2.97 2.86 1shpA11 CYS 53 HB3 0.06 0.01 0.10 -0.04 2.97 3.10 1shpA11 ARG 54 H -0.04 0.57 0.03 -0.55 8.46 8.47 1shpA11 ARG 54 HA -0.01 0.10 0.74 -0.75 4.34 4.41 1shpA11 ARG 54 HB2 0.05 -0.01 0.10 -0.04 1.90 1.99 1shpA11 ARG 54 HB3 0.13 -0.02 -0.10 -0.04 1.80 1.77 1shpA11 ARG 54 HG2 0.02 0.11 0.17 -0.04 1.67 1.93 1shpA11 ARG 54 HG3 0.02 -0.02 0.13 -0.04 1.67 1.76 1shpA11 ARG 54 HD2 0.26 -0.03 -0.05 -0.04 3.22 3.36 1shpA11 ARG 54 HD3 0.03 -0.08 0.02 -0.04 3.22 3.14 1shpA11 ALA 55 H -0.04 0.24 -0.25 -0.55 8.40 7.80 1shpA11 ALA 55 HA -0.05 0.06 0.29 -0.75 4.34 3.89 1shpA11 ALA 55 HB3 -0.04 0.06 0.05 -0.04 1.41 1.44