============================================================================= 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 13.281 -1.442 -1.002 -99.200 -91.000 PHE 16 1.000 8.977 -8.254 0.784 -99.200 -91.000 PHE 19 1.000 2.283 1.397 -7.685 -99.200 -91.000 TYR 20 0.840 0.226 5.027 0.143 -99.200 -91.000 PHE 21 1.000 -7.709 6.021 -2.194 -99.200 -91.000 PHE 31 1.000 2.853 0.346 0.852 -99.200 -91.000 TYR 33 0.840 3.801 -5.217 3.551 -99.200 -91.000 PHE 43 1.000 -4.467 -2.959 -3.237 -99.200 -91.000 HIS 47 0.900 -3.916 -4.549 -12.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA10 SER 1 HA -0.00 -0.04 0.24 -0.75 4.49 3.93 1shpA10 SER 1 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 1shpA10 SER 1 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 1shpA10 ILE 2 H 0.01 0.20 0.08 -0.55 8.25 7.99 1shpA10 ILE 2 HA 0.03 0.04 0.02 -0.75 4.18 3.52 1shpA10 ILE 2 HB 0.13 -0.01 -0.24 -0.04 1.89 1.73 1shpA10 ILE 2 HG12 0.26 0.06 -0.06 -0.04 1.49 1.70 1shpA10 ILE 2 HG13 0.03 -0.04 0.02 -0.04 1.21 1.17 1shpA10 ILE 2 HG23 0.05 0.03 -0.01 -0.04 0.93 0.97 1shpA10 ILE 2 HD13 0.13 -0.00 -0.22 -0.04 0.88 0.74 1shpA10 CYS 3 H -0.06 0.09 -0.27 -0.55 8.50 7.71 1shpA10 CYS 3 HA -0.07 0.11 0.42 -0.75 4.58 4.28 1shpA10 CYS 3 HB2 -0.24 -0.04 0.01 -0.04 2.97 2.66 1shpA10 CYS 3 HB3 -0.35 0.06 -0.06 -0.04 2.97 2.57 1shpA10 SER 4 H 0.02 0.30 -0.31 -0.55 8.46 7.92 1shpA10 SER 4 HA 0.09 0.07 0.70 -0.75 4.49 4.59 1shpA10 SER 4 HB2 0.02 -0.09 0.07 -0.04 3.95 3.91 1shpA10 SER 4 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 1shpA10 GLU 5 H 0.04 0.26 -0.08 -0.55 8.60 8.28 1shpA10 GLU 5 HA 0.02 0.04 0.29 -0.75 4.29 3.88 1shpA10 GLU 5 HB2 0.02 -0.07 0.11 -0.04 2.09 2.11 1shpA10 GLU 5 HB3 -0.01 0.00 -0.03 -0.04 1.99 1.91 1shpA10 GLU 5 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 1shpA10 GLU 5 HG3 0.01 0.21 -0.12 -0.04 2.34 2.40 1shpA10 PRO 6 HA 0.06 0.05 0.44 -0.51 4.44 4.48 1shpA10 PRO 6 HB2 -0.05 0.09 0.05 -0.04 2.28 2.33 1shpA10 PRO 6 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 1shpA10 PRO 6 HG2 -0.03 0.02 0.02 -0.04 2.03 1.99 1shpA10 PRO 6 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1shpA10 PRO 6 HD2 -0.01 -0.01 0.19 -0.04 3.68 3.82 1shpA10 PRO 6 HD3 0.02 0.28 0.28 -0.04 3.65 4.18 1shpA10 LYS 7 H -0.20 0.04 0.15 -0.55 8.42 7.85 1shpA10 LYS 7 HA -0.59 0.10 0.54 -0.75 4.32 3.63 1shpA10 LYS 7 HB2 -1.91 0.07 0.03 -0.04 1.87 0.02 1shpA10 LYS 7 HB3 -1.57 -0.05 0.08 -0.04 1.79 0.20 1shpA10 LYS 7 HG2 -0.73 -0.00 -0.29 -0.04 1.46 0.40 1shpA10 LYS 7 HG3 -1.41 -0.01 -0.13 -0.04 1.46 -0.13 1shpA10 LYS 7 HD2 -0.34 -0.00 -0.31 -0.04 1.69 1.00 1shpA10 LYS 7 HD3 -0.24 -0.03 -0.15 -0.04 1.68 1.22 1shpA10 LYS 7 HE2 -0.64 0.05 -0.04 -0.04 2.99 2.32 1shpA10 LYS 7 HE3 -0.63 -0.03 -0.01 -0.04 2.99 2.28 1shpA10 LYS 8 H -0.24 0.27 0.08 -0.55 8.42 7.98 1shpA10 LYS 8 HA -0.06 0.01 0.56 -0.75 4.32 4.09 1shpA10 LYS 8 HB2 0.01 -0.07 0.02 -0.04 1.87 1.80 1shpA10 LYS 8 HB3 -0.04 0.12 -0.14 -0.04 1.79 1.68 1shpA10 LYS 8 HG2 -0.05 -0.05 -0.05 -0.04 1.46 1.27 1shpA10 LYS 8 HG3 0.07 0.12 -0.00 -0.04 1.46 1.61 1shpA10 LYS 8 HD2 -0.03 0.02 -0.14 -0.04 1.69 1.51 1shpA10 LYS 8 HD3 -0.01 0.04 -0.31 -0.04 1.68 1.37 1shpA10 LYS 8 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.87 1shpA10 LYS 8 HE3 0.03 0.15 0.02 -0.04 2.99 3.15 1shpA10 VAL 9 H 0.04 0.12 0.11 -0.55 8.24 7.96 1shpA10 VAL 9 HA 0.23 0.11 0.68 -0.75 4.13 4.39 1shpA10 VAL 9 HB 0.04 -0.06 0.15 -0.04 2.12 2.20 1shpA10 VAL 9 HG13 0.02 0.06 -0.04 -0.04 0.97 0.97 1shpA10 VAL 9 HG23 0.07 0.04 0.07 -0.04 0.95 1.08 1shpA10 GLY 10 H 0.04 -0.03 -0.01 -0.55 8.43 7.89 1shpA10 GLY 10 HA2 0.03 0.02 0.30 -0.51 4.01 3.84 1shpA10 GLY 10 HA3 0.02 0.30 0.53 -0.51 4.01 4.35 1shpA10 ARG 11 H 0.01 0.16 0.01 -0.55 8.46 8.08 1shpA10 ARG 11 HA 0.00 0.14 0.63 -0.75 4.34 4.36 1shpA10 ARG 11 HB2 0.00 -0.02 0.19 -0.04 1.90 2.03 1shpA10 ARG 11 HB3 0.00 0.05 0.16 -0.04 1.80 1.97 1shpA10 ARG 11 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 1shpA10 ARG 11 HG3 0.01 -0.05 0.04 -0.04 1.67 1.62 1shpA10 ARG 11 HD2 0.00 -0.01 0.04 -0.04 3.22 3.22 1shpA10 ARG 11 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1shpA10 CYS 12 H -0.01 0.58 -0.17 -0.55 8.50 8.35 1shpA10 CYS 12 HA -0.01 0.12 0.57 -0.75 4.58 4.50 1shpA10 CYS 12 HB2 -0.04 0.09 -0.01 -0.04 2.97 2.98 1shpA10 CYS 12 HB3 -0.03 -0.02 0.00 -0.04 2.97 2.88 1shpA10 LYS 13 H 0.01 0.15 -0.00 -0.55 8.42 8.02 1shpA10 LYS 13 HA 0.01 0.17 0.70 -0.75 4.32 4.44 1shpA10 LYS 13 HB2 0.01 -0.03 0.19 -0.04 1.87 2.00 1shpA10 LYS 13 HB3 0.00 0.00 0.17 -0.04 1.79 1.93 1shpA10 LYS 13 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 1shpA10 LYS 13 HG3 0.00 -0.02 -0.34 -0.04 1.46 1.07 1shpA10 LYS 13 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 1shpA10 LYS 13 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1shpA10 LYS 13 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1shpA10 LYS 13 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1shpA10 GLY 14 H 0.03 0.34 -0.03 -0.55 8.43 8.23 1shpA10 GLY 14 HA2 -0.01 0.07 0.52 -0.51 4.01 4.07 1shpA10 GLY 14 HA3 0.18 0.14 0.28 -0.51 4.01 4.10 1shpA10 TYR 15 H -0.38 0.21 -0.02 -0.55 8.29 7.55 1shpA10 TYR 15 HA -0.09 0.14 0.66 -0.75 4.56 4.51 1shpA10 TYR 15 HB2 -0.12 0.04 -0.19 -0.04 3.06 2.75 1shpA10 TYR 15 HB3 -0.22 -0.02 0.11 -0.04 2.98 2.81 1shpA10 TYR 15 HD2 -0.11 0.02 -0.03 -0.04 7.15 6.99 1shpA10 TYR 15 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 1shpA10 PHE 16 H -0.09 0.71 0.08 -0.55 8.34 8.49 1shpA10 PHE 16 HA -0.07 0.18 0.85 -0.75 4.62 4.83 1shpA10 PHE 16 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.03 1shpA10 PHE 16 HB3 -0.02 0.04 -0.02 -0.04 3.06 3.02 1shpA10 PHE 16 HD2 -0.10 0.06 -0.32 -0.04 7.28 6.87 1shpA10 PHE 16 HE2 -0.04 0.03 -0.06 -0.04 7.38 7.27 1shpA10 PHE 16 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1shpA10 PRO 17 HA -0.31 0.10 0.71 -0.51 4.44 4.43 1shpA10 PRO 17 HB2 -0.07 0.03 0.08 -0.04 2.28 2.28 1shpA10 PRO 17 HB3 -0.15 -0.01 0.12 -0.04 2.02 1.93 1shpA10 PRO 17 HG2 0.02 0.02 0.16 -0.04 2.03 2.19 1shpA10 PRO 17 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 1shpA10 PRO 17 HD2 -0.02 0.11 0.24 -0.04 3.68 3.96 1shpA10 PRO 17 HD3 -0.19 0.13 -0.00 -0.04 3.65 3.55 1shpA10 ARG 18 H -0.41 0.73 0.55 -0.55 8.46 8.78 1shpA10 ARG 18 HA 0.06 0.21 0.71 -0.75 4.34 4.56 1shpA10 ARG 18 HB2 -1.13 -0.06 -0.03 -0.04 1.90 0.64 1shpA10 ARG 18 HB3 -0.08 -0.02 0.05 -0.04 1.80 1.70 1shpA10 ARG 18 HG2 -0.07 0.07 -0.58 -0.04 1.67 1.05 1shpA10 ARG 18 HG3 -0.15 -0.08 -0.15 -0.04 1.67 1.26 1shpA10 ARG 18 HD2 -0.03 -0.06 -0.47 -0.04 3.22 2.61 1shpA10 ARG 18 HD3 0.07 0.12 -0.08 -0.04 3.22 3.29 1shpA10 PHE 19 H 0.41 0.72 0.24 -0.55 8.34 9.16 1shpA10 PHE 19 HA 0.41 0.22 0.88 -0.75 4.62 5.37 1shpA10 PHE 19 HB2 0.26 -0.06 -0.41 -0.04 3.15 2.90 1shpA10 PHE 19 HB3 0.24 -0.01 -0.29 -0.04 3.06 2.97 1shpA10 PHE 19 HD2 0.12 0.15 -0.35 -0.04 7.28 7.15 1shpA10 PHE 19 HE2 0.07 0.09 -0.06 -0.04 7.38 7.44 1shpA10 PHE 19 HZ 0.07 0.05 -0.02 -0.04 7.32 7.38 1shpA10 TYR 20 H 0.57 0.82 0.31 -0.55 8.29 9.43 1shpA10 TYR 20 HA 0.33 0.09 0.53 -0.75 4.56 4.76 1shpA10 TYR 20 HB2 -0.11 0.13 0.00 -0.04 3.06 3.04 1shpA10 TYR 20 HB3 -0.51 0.04 -0.09 -0.04 2.98 2.37 1shpA10 TYR 20 HD2 -0.01 0.11 -0.17 -0.04 7.15 7.05 1shpA10 TYR 20 HE2 -0.06 0.07 -0.05 -0.04 6.85 6.77 1shpA10 PHE 21 H 0.44 0.22 -0.01 -0.55 8.34 8.44 1shpA10 PHE 21 HA -0.07 0.06 0.48 -0.75 4.62 4.33 1shpA10 PHE 21 HB2 0.04 -0.05 -0.03 -0.04 3.15 3.07 1shpA10 PHE 21 HB3 0.08 0.10 0.05 -0.04 3.06 3.25 1shpA10 PHE 21 HD2 -0.01 0.02 -0.24 -0.04 7.28 7.00 1shpA10 PHE 21 HE2 -0.02 0.12 -0.14 -0.04 7.38 7.30 1shpA10 PHE 21 HZ -0.02 0.04 -0.04 -0.04 7.32 7.26 1shpA10 ASP 22 H -0.55 0.71 0.18 -0.55 8.40 8.19 1shpA10 ASP 22 HA -0.41 0.05 0.73 -0.75 4.63 4.25 1shpA10 ASP 22 HB2 -1.07 0.08 0.10 -0.04 2.71 1.77 1shpA10 ASP 22 HB3 -0.47 0.15 0.19 -0.04 2.70 2.53 1shpA10 SER 23 H -0.09 0.12 0.19 -0.55 8.46 8.14 1shpA10 SER 23 HA -0.59 0.12 0.43 -0.75 4.49 3.70 1shpA10 SER 23 HB2 0.14 0.14 0.06 -0.04 3.95 4.24 1shpA10 SER 23 HB3 0.03 -0.05 0.02 -0.04 3.93 3.90 1shpA10 GLU 24 H -0.10 -0.06 -0.03 -0.55 8.60 7.87 1shpA10 GLU 24 HA -0.04 0.13 0.31 -0.75 4.29 3.94 1shpA10 GLU 24 HB2 -0.05 -0.09 0.08 -0.04 2.09 1.99 1shpA10 GLU 24 HB3 -0.03 0.08 0.02 -0.04 1.99 2.01 1shpA10 GLU 24 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1shpA10 GLU 24 HG3 -0.01 0.07 0.04 -0.04 2.34 2.40 1shpA10 THR 25 H -0.18 -0.08 -0.27 -0.55 8.28 7.21 1shpA10 THR 25 HA -0.09 0.14 0.63 -0.75 4.39 4.32 1shpA10 THR 25 HB -0.11 0.04 -0.05 -0.04 4.32 4.16 1shpA10 THR 25 HG23 -0.08 -0.01 -0.04 -0.04 1.22 1.05 1shpA10 GLY 26 H -0.44 0.09 -0.30 -0.55 8.43 7.24 1shpA10 GLY 26 HA2 -0.97 -0.00 0.33 -0.51 4.01 2.86 1shpA10 GLY 26 HA3 -0.18 0.07 0.52 -0.51 4.01 3.92 1shpA10 LYS 27 H -0.63 0.44 0.14 -0.55 8.42 7.82 1shpA10 LYS 27 HA 0.01 0.14 0.64 -0.75 4.32 4.35 1shpA10 LYS 27 HB2 -0.13 -0.08 -0.20 -0.04 1.87 1.42 1shpA10 LYS 27 HB3 -0.06 0.06 -0.03 -0.04 1.79 1.73 1shpA10 LYS 27 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.29 1shpA10 LYS 27 HG3 0.01 0.16 0.07 -0.04 1.46 1.66 1shpA10 LYS 27 HD2 -0.08 0.03 -0.67 -0.04 1.69 0.93 1shpA10 LYS 27 HD3 -0.04 -0.08 -0.14 -0.04 1.68 1.38 1shpA10 LYS 27 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1shpA10 LYS 27 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 1shpA10 CYS 28 H 0.05 0.17 0.10 -0.55 8.50 8.28 1shpA10 CYS 28 HA 0.09 0.13 0.61 -0.75 4.58 4.65 1shpA10 CYS 28 HB2 0.06 0.01 0.08 -0.04 2.97 3.08 1shpA10 CYS 28 HB3 0.17 -0.05 -0.00 -0.04 2.97 3.04 1shpA10 THR 29 H 0.05 0.71 0.43 -0.55 8.28 8.93 1shpA10 THR 29 HA 0.11 0.09 0.68 -0.75 4.39 4.51 1shpA10 THR 29 HB -0.48 -0.06 0.04 -0.04 4.32 3.78 1shpA10 THR 29 HG23 0.03 0.04 0.01 -0.04 1.22 1.26 1shpA10 PRO 30 HA -0.61 0.19 0.78 -0.51 4.44 4.29 1shpA10 PRO 30 HB2 -0.25 0.04 0.04 -0.04 2.28 2.06 1shpA10 PRO 30 HB3 -0.87 -0.02 0.11 -0.04 2.02 1.21 1shpA10 PRO 30 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 1shpA10 PRO 30 HG3 -0.09 0.03 0.08 -0.04 2.03 2.00 1shpA10 PRO 30 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 1shpA10 PRO 30 HD3 -0.01 0.09 0.15 -0.04 3.65 3.84 1shpA10 PHE 31 H -0.02 0.84 0.44 -0.55 8.34 9.05 1shpA10 PHE 31 HA -0.05 0.08 0.41 -0.75 4.62 4.30 1shpA10 PHE 31 HB2 -0.19 -0.02 0.01 -0.04 3.15 2.91 1shpA10 PHE 31 HB3 -0.10 0.07 -0.25 -0.04 3.06 2.74 1shpA10 PHE 31 HD2 0.03 0.04 -0.46 -0.04 7.28 6.85 1shpA10 PHE 31 HE2 0.05 0.12 -0.25 -0.04 7.38 7.26 1shpA10 PHE 31 HZ -0.23 0.01 -0.06 -0.04 7.32 7.00 1shpA10 ILE 32 H 0.05 0.19 0.08 -0.55 8.25 8.02 1shpA10 ILE 32 HA -0.41 0.14 0.81 -0.75 4.18 3.97 1shpA10 ILE 32 HB -0.13 -0.03 0.13 -0.04 1.89 1.82 1shpA10 ILE 32 HG12 -0.35 0.02 -0.03 -0.04 1.49 1.08 1shpA10 ILE 32 HG13 -1.04 0.02 -0.09 -0.04 1.21 0.05 1shpA10 ILE 32 HG23 -0.38 -0.01 -0.19 -0.04 0.93 0.31 1shpA10 ILE 32 HD13 -0.15 0.02 -0.23 -0.04 0.88 0.48 1shpA10 TYR 33 H -0.39 0.75 0.22 -0.55 8.29 8.32 1shpA10 TYR 33 HA -0.03 0.16 0.80 -0.75 4.56 4.73 1shpA10 TYR 33 HB2 -0.76 -0.01 0.02 -0.04 3.06 2.27 1shpA10 TYR 33 HB3 -0.28 0.14 0.11 -0.04 2.98 2.91 1shpA10 TYR 33 HD2 -0.03 0.12 0.03 -0.04 7.15 7.23 1shpA10 TYR 33 HE2 -0.11 0.16 -0.22 -0.04 6.85 6.63 1shpA10 GLY 34 H -0.24 0.69 0.30 -0.55 8.43 8.63 1shpA10 GLY 34 HA2 -0.07 0.19 0.30 -0.51 4.01 3.92 1shpA10 GLY 34 HA3 -0.16 0.13 0.28 -0.51 4.01 3.75 1shpA10 GLY 35 H -1.99 0.14 -0.38 -0.55 8.43 5.65 1shpA10 GLY 35 HA2 -1.06 0.02 0.22 -0.51 4.01 2.68 1shpA10 GLY 35 HA3 -0.50 0.13 0.59 -0.51 4.01 3.72 1shpA10 CYS 36 H -0.32 0.19 -0.65 -0.55 8.50 7.17 1shpA10 CYS 36 HA -0.04 0.13 0.66 -0.75 4.58 4.58 1shpA10 CYS 36 HB2 -0.02 0.00 0.02 -0.04 2.97 2.93 1shpA10 CYS 36 HB3 -0.06 0.02 -0.06 -0.04 2.97 2.82 1shpA10 GLY 37 H 0.04 0.14 0.08 -0.55 8.43 8.15 1shpA10 GLY 37 HA2 0.05 0.05 0.28 -0.51 4.01 3.89 1shpA10 GLY 37 HA3 0.05 -0.05 0.17 -0.51 4.01 3.68 1shpA10 GLY 38 H 0.24 -0.02 -0.34 -0.55 8.43 7.76 1shpA10 GLY 38 HA2 0.14 0.21 0.43 -0.51 4.01 4.28 1shpA10 GLY 38 HA3 -0.14 -0.00 0.24 -0.51 4.01 3.59 1shpA10 ASN 39 H -0.19 0.35 0.09 -0.55 8.53 8.23 1shpA10 ASN 39 HA -0.06 0.09 0.22 -0.75 4.76 4.26 1shpA10 ASN 39 HB2 -0.04 -0.10 0.15 -0.04 2.88 2.85 1shpA10 ASN 39 HB3 -0.04 0.21 0.02 -0.04 2.79 2.95 1shpA10 ASN 39 HD21 -0.04 -0.03 -0.12 -0.04 7.03 6.79 1shpA10 ASN 39 HD22 -0.08 0.64 -0.19 -0.04 7.74 8.07 1shpA10 GLY 40 H -0.07 0.19 0.09 -0.55 8.43 8.10 1shpA10 GLY 40 HA2 -0.15 0.14 0.39 -0.51 4.01 3.88 1shpA10 GLY 40 HA3 -0.06 0.02 0.31 -0.51 4.01 3.77 1shpA10 ASN 41 H -0.11 0.09 -0.31 -0.55 8.53 7.65 1shpA10 ASN 41 HA -0.01 0.03 0.45 -0.75 4.76 4.48 1shpA10 ASN 41 HB2 0.06 0.10 0.17 -0.04 2.88 3.17 1shpA10 ASN 41 HB3 -0.02 0.02 0.02 -0.04 2.79 2.76 1shpA10 ASN 41 HD21 0.18 0.64 0.18 -0.04 7.03 7.99 1shpA10 ASN 41 HD22 0.37 0.35 0.13 -0.04 7.74 8.54 1shpA10 ASN 42 H -1.11 0.58 -0.09 -0.55 8.53 7.37 1shpA10 ASN 42 HA 0.11 0.13 0.70 -0.75 4.76 4.94 1shpA10 ASN 42 HB2 -0.25 -0.03 -0.55 -0.04 2.88 2.01 1shpA10 ASN 42 HB3 -0.39 0.11 -0.06 -0.04 2.79 2.40 1shpA10 ASN 42 HD21 -0.62 0.06 0.01 -0.04 7.03 6.43 1shpA10 ASN 42 HD22 -1.57 -0.03 -0.05 -0.04 7.74 6.05 1shpA10 PHE 43 H 0.15 0.74 0.28 -0.55 8.34 8.96 1shpA10 PHE 43 HA 0.06 0.17 0.76 -0.75 4.62 4.85 1shpA10 PHE 43 HB2 0.17 0.06 -0.00 -0.04 3.15 3.33 1shpA10 PHE 43 HB3 0.05 -0.19 0.10 -0.04 3.06 2.99 1shpA10 PHE 43 HD2 0.09 0.06 -0.09 -0.04 7.28 7.30 1shpA10 PHE 43 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 1shpA10 PHE 43 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1shpA10 GLU 44 H 0.22 0.12 0.22 -0.55 8.60 8.61 1shpA10 GLU 44 HA 0.17 0.22 0.61 -0.75 4.29 4.54 1shpA10 GLU 44 HB2 0.12 0.06 0.17 -0.04 2.09 2.39 1shpA10 GLU 44 HB3 0.14 -0.08 0.15 -0.04 1.99 2.16 1shpA10 GLU 44 HG2 0.10 -0.01 0.02 -0.04 2.34 2.42 1shpA10 GLU 44 HG3 0.14 -0.01 -0.02 -0.04 2.34 2.40 1shpA10 THR 45 H 0.19 0.01 -0.03 -0.55 8.28 7.90 1shpA10 THR 45 HA -0.17 0.28 0.79 -0.75 4.39 4.53 1shpA10 THR 45 HB -0.04 -0.09 0.03 -0.04 4.32 4.19 1shpA10 THR 45 HG23 0.10 0.06 -0.17 -0.04 1.22 1.17 1shpA10 LEU 46 H -1.47 0.28 0.09 -0.55 8.37 6.73 1shpA10 LEU 46 HA -0.35 0.08 0.47 -0.75 4.35 3.79 1shpA10 LEU 46 HB2 -0.51 0.09 0.01 -0.04 1.64 1.19 1shpA10 LEU 46 HB3 -0.72 -0.00 0.11 -0.04 1.64 0.99 1shpA10 LEU 46 HG -0.14 0.00 -0.33 -0.04 1.64 1.13 1shpA10 LEU 46 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.79 1shpA10 LEU 46 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 1shpA10 HIS 47 H -0.15 0.09 -0.17 -0.55 8.41 7.64 1shpA10 HIS 47 HA -0.12 0.14 0.37 -0.75 4.63 4.27 1shpA10 HIS 47 HB2 -0.09 0.09 0.06 -0.04 3.26 3.28 1shpA10 HIS 47 HB3 -0.11 -0.06 0.07 -0.04 3.20 3.05 1shpA10 HIS 47 HD2 -0.06 0.04 -0.06 -0.04 6.97 6.84 1shpA10 HIS 47 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 1shpA10 GLN 48 H -0.32 0.02 -0.37 -0.55 8.47 7.25 1shpA10 GLN 48 HA -0.66 0.10 0.41 -0.75 4.36 3.46 1shpA10 GLN 48 HB2 -0.08 0.04 0.18 -0.04 2.15 2.24 1shpA10 GLN 48 HB3 -0.26 0.07 -0.01 -0.04 2.02 1.78 1shpA10 GLN 48 HG2 -0.10 0.10 0.03 -0.04 2.40 2.39 1shpA10 GLN 48 HG3 -0.19 -0.04 0.02 -0.04 2.39 2.14 1shpA10 GLN 48 HE21 0.11 0.09 0.04 -0.04 6.97 7.17 1shpA10 GLN 48 HE22 0.14 0.02 0.09 -0.04 7.69 7.90 1shpA10 CYS 49 H -0.34 0.45 -0.07 -0.55 8.50 8.00 1shpA10 CYS 49 HA -1.05 0.01 0.26 -0.75 4.58 3.05 1shpA10 CYS 49 HB2 0.13 -0.01 -0.15 -0.04 2.97 2.90 1shpA10 CYS 49 HB3 -0.04 0.03 0.07 -0.04 2.97 2.99 1shpA10 ARG 50 H -0.23 0.59 -0.30 -0.55 8.46 7.97 1shpA10 ARG 50 HA -0.10 0.11 0.52 -0.75 4.34 4.11 1shpA10 ARG 50 HB2 -0.09 -0.08 0.06 -0.04 1.90 1.76 1shpA10 ARG 50 HB3 -0.13 0.04 0.14 -0.04 1.80 1.81 1shpA10 ARG 50 HG2 -0.06 -0.04 -0.10 -0.04 1.67 1.44 1shpA10 ARG 50 HG3 -0.05 0.31 0.05 -0.04 1.67 1.94 1shpA10 ARG 50 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1shpA10 ARG 50 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 1shpA10 ALA 51 H -0.28 0.58 0.03 -0.55 8.40 8.19 1shpA10 ALA 51 HA -0.12 0.01 0.31 -0.75 4.34 3.79 1shpA10 ALA 51 HB3 -0.22 -0.04 0.10 -0.04 1.41 1.22 1shpA10 ILE 52 H -0.34 0.65 -0.19 -0.55 8.25 7.82 1shpA10 ILE 52 HA -0.14 0.02 0.46 -0.75 4.18 3.76 1shpA10 ILE 52 HB -0.56 0.04 0.03 -0.04 1.89 1.36 1shpA10 ILE 52 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 1shpA10 ILE 52 HG13 -0.07 -0.00 0.01 -0.04 1.21 1.11 1shpA10 ILE 52 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.68 1shpA10 ILE 52 HD13 -0.25 -0.05 -0.05 -0.04 0.88 0.48 1shpA10 CYS 53 H -0.24 0.35 -0.12 -0.55 8.50 7.95 1shpA10 CYS 53 HA -0.16 0.10 0.75 -0.75 4.58 4.52 1shpA10 CYS 53 HB2 -0.20 -0.05 -0.18 -0.04 2.97 2.50 1shpA10 CYS 53 HB3 -0.31 -0.02 0.01 -0.04 2.97 2.60 1shpA10 ARG 54 H -0.19 0.40 0.27 -0.55 8.46 8.38 1shpA10 ARG 54 HA -0.11 -0.04 0.04 -0.75 4.34 3.48 1shpA10 ARG 54 HB2 0.14 -0.06 -0.09 -0.04 1.90 1.85 1shpA10 ARG 54 HB3 -0.00 -0.05 -0.19 -0.04 1.80 1.51 1shpA10 ARG 54 HG2 0.25 0.20 -0.08 -0.04 1.67 2.01 1shpA10 ARG 54 HG3 0.25 -0.28 -0.07 -0.04 1.67 1.53 1shpA10 ARG 54 HD2 0.01 -0.09 -0.12 -0.04 3.22 2.98 1shpA10 ARG 54 HD3 0.04 0.17 -0.47 -0.04 3.22 2.92 1shpA10 ALA 55 H 0.07 0.09 0.09 -0.55 8.40 8.11 1shpA10 ALA 55 HA 0.01 0.15 0.52 -0.75 4.34 4.26 1shpA10 ALA 55 HB3 0.00 0.03 0.06 -0.04 1.41 1.46