============================================================================= 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 13.000 -2.043 -1.568 -99.200 -91.000 PHE 16 1.000 9.225 -8.540 0.462 -99.200 -91.000 PHE 19 1.000 2.262 1.336 -7.475 -99.200 -91.000 TYR 20 0.840 -0.116 4.818 0.521 -99.200 -91.000 PHE 21 1.000 -8.186 5.511 -2.959 -99.200 -91.000 PHE 31 1.000 2.586 0.154 0.815 -99.200 -91.000 TYR 33 0.840 3.804 -6.024 3.043 -99.200 -91.000 PHE 43 1.000 -4.758 -2.755 -2.904 -99.200 -91.000 HIS 47 0.900 -4.511 -3.639 -13.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA16 SER 1 HA -0.04 0.00 0.21 -0.75 4.49 3.91 1shpA16 SER 1 HB2 -0.08 0.10 0.07 -0.04 3.95 4.00 1shpA16 SER 1 HB3 -0.14 -0.01 -0.02 -0.04 3.93 3.73 1shpA16 ILE 2 H -0.02 0.17 0.10 -0.55 8.25 7.95 1shpA16 ILE 2 HA -0.00 0.07 0.48 -0.75 4.18 3.97 1shpA16 ILE 2 HB 0.05 -0.05 -0.09 -0.04 1.89 1.75 1shpA16 ILE 2 HG12 0.04 -0.01 0.07 -0.04 1.49 1.55 1shpA16 ILE 2 HG13 0.16 0.04 -0.14 -0.04 1.21 1.24 1shpA16 ILE 2 HG23 0.02 0.01 0.05 -0.04 0.93 0.97 1shpA16 ILE 2 HD13 0.20 0.04 -0.06 -0.04 0.88 1.03 1shpA16 CYS 3 H -0.09 0.06 -0.37 -0.55 8.50 7.56 1shpA16 CYS 3 HA -0.04 -0.02 0.21 -0.75 4.58 3.97 1shpA16 CYS 3 HB2 -0.59 0.08 -0.10 -0.04 2.97 2.31 1shpA16 CYS 3 HB3 -1.52 0.00 -0.01 -0.04 2.97 1.40 1shpA16 SER 4 H -0.08 0.47 -0.60 -0.55 8.46 7.70 1shpA16 SER 4 HA 0.01 -0.00 0.43 -0.75 4.49 4.17 1shpA16 SER 4 HB2 -0.03 0.29 0.11 -0.04 3.95 4.28 1shpA16 SER 4 HB3 -0.00 -0.07 -0.06 -0.04 3.93 3.75 1shpA16 GLU 5 H 0.01 0.46 -0.06 -0.55 8.60 8.46 1shpA16 GLU 5 HA 0.00 0.02 0.23 -0.75 4.29 3.79 1shpA16 GLU 5 HB2 -0.01 0.12 0.25 -0.04 2.09 2.42 1shpA16 GLU 5 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 1shpA16 GLU 5 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1shpA16 GLU 5 HG3 -0.02 -0.12 0.06 -0.04 2.34 2.23 1shpA16 PRO 6 HA 0.13 -0.00 0.38 -0.51 4.44 4.43 1shpA16 PRO 6 HB2 -0.03 0.06 0.04 -0.04 2.28 2.31 1shpA16 PRO 6 HB3 0.07 -0.04 0.16 -0.04 2.02 2.17 1shpA16 PRO 6 HG2 -0.03 0.03 0.08 -0.04 2.03 2.06 1shpA16 PRO 6 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 1shpA16 PRO 6 HD2 -0.01 0.00 0.20 -0.04 3.68 3.84 1shpA16 PRO 6 HD3 0.03 0.29 0.29 -0.04 3.65 4.22 1shpA16 LYS 7 H -0.68 0.03 0.15 -0.55 8.42 7.37 1shpA16 LYS 7 HA -0.98 0.02 0.37 -0.75 4.32 2.97 1shpA16 LYS 7 HB2 -2.48 0.02 0.04 -0.04 1.87 -0.59 1shpA16 LYS 7 HB3 -0.99 -0.07 0.10 -0.04 1.79 0.79 1shpA16 LYS 7 HG2 -0.31 0.01 -0.61 -0.04 1.46 0.51 1shpA16 LYS 7 HG3 -0.60 0.00 -0.17 -0.04 1.46 0.65 1shpA16 LYS 7 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.48 1shpA16 LYS 7 HD3 -0.23 0.04 -0.02 -0.04 1.68 1.43 1shpA16 LYS 7 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1shpA16 LYS 7 HE3 -0.15 -0.02 0.00 -0.04 2.99 2.77 1shpA16 LYS 8 H -0.32 0.23 0.19 -0.55 8.42 7.97 1shpA16 LYS 8 HA -0.08 0.07 0.76 -0.75 4.32 4.32 1shpA16 LYS 8 HB2 -0.00 -0.09 0.02 -0.04 1.87 1.75 1shpA16 LYS 8 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 1shpA16 LYS 8 HG2 -0.09 0.12 -0.33 -0.04 1.46 1.12 1shpA16 LYS 8 HG3 -0.11 0.01 -0.21 -0.04 1.46 1.11 1shpA16 LYS 8 HD2 -0.02 0.17 -0.15 -0.04 1.69 1.65 1shpA16 LYS 8 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.51 1shpA16 LYS 8 HE2 -0.04 -0.10 -0.09 -0.04 2.99 2.72 1shpA16 LYS 8 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1shpA16 VAL 9 H -0.00 0.04 0.21 -0.55 8.24 7.94 1shpA16 VAL 9 HA 0.07 0.21 0.74 -0.75 4.13 4.39 1shpA16 VAL 9 HB -0.00 -0.03 0.03 -0.04 2.12 2.08 1shpA16 VAL 9 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1shpA16 VAL 9 HG23 0.06 0.02 -0.11 -0.04 0.95 0.87 1shpA16 GLY 10 H -0.01 -0.06 0.14 -0.55 8.43 7.95 1shpA16 GLY 10 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.84 1shpA16 GLY 10 HA3 -0.06 0.11 0.12 -0.51 4.01 3.67 1shpA16 ARG 11 H -0.02 0.10 0.04 -0.55 8.46 8.03 1shpA16 ARG 11 HA -0.01 0.15 0.43 -0.75 4.34 4.15 1shpA16 ARG 11 HB2 -0.01 0.02 0.15 -0.04 1.90 2.03 1shpA16 ARG 11 HB3 -0.01 0.00 0.08 -0.04 1.80 1.84 1shpA16 ARG 11 HG2 -0.01 0.02 0.07 -0.04 1.67 1.70 1shpA16 ARG 11 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.64 1shpA16 ARG 11 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.19 1shpA16 ARG 11 HD3 -0.01 0.00 0.04 -0.04 3.22 3.22 1shpA16 CYS 12 H -0.03 0.73 -0.34 -0.55 8.50 8.31 1shpA16 CYS 12 HA -0.01 0.10 0.78 -0.75 4.58 4.70 1shpA16 CYS 12 HB2 -0.06 0.05 -0.21 -0.04 2.97 2.72 1shpA16 CYS 12 HB3 -0.01 0.03 -0.22 -0.04 2.97 2.73 1shpA16 LYS 13 H 0.00 0.14 0.05 -0.55 8.42 8.05 1shpA16 LYS 13 HA 0.01 0.15 0.61 -0.75 4.32 4.33 1shpA16 LYS 13 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1shpA16 LYS 13 HB3 0.01 -0.02 0.22 -0.04 1.79 1.96 1shpA16 LYS 13 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1shpA16 LYS 13 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 1shpA16 LYS 13 HD2 -0.00 0.04 -0.17 -0.04 1.69 1.52 1shpA16 LYS 13 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1shpA16 LYS 13 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1shpA16 LYS 13 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.98 1shpA16 GLY 14 H 0.02 0.50 0.14 -0.55 8.43 8.55 1shpA16 GLY 14 HA2 0.01 0.04 0.42 -0.51 4.01 3.96 1shpA16 GLY 14 HA3 0.12 0.10 0.42 -0.51 4.01 4.13 1shpA16 TYR 15 H -0.30 0.24 0.09 -0.55 8.29 7.77 1shpA16 TYR 15 HA -0.09 0.03 0.73 -0.75 4.56 4.48 1shpA16 TYR 15 HB2 -0.12 0.07 -0.16 -0.04 3.06 2.82 1shpA16 TYR 15 HB3 -0.23 -0.00 0.09 -0.04 2.98 2.79 1shpA16 TYR 15 HD2 -0.13 0.03 -0.07 -0.04 7.15 6.94 1shpA16 TYR 15 HE2 -0.05 0.00 -0.04 -0.04 6.85 6.73 1shpA16 PHE 16 H -0.29 0.06 0.04 -0.55 8.34 7.61 1shpA16 PHE 16 HA -0.10 0.21 0.66 -0.75 4.62 4.64 1shpA16 PHE 16 HB2 0.02 -0.15 -0.07 -0.04 3.15 2.90 1shpA16 PHE 16 HB3 0.02 0.12 -0.04 -0.04 3.06 3.11 1shpA16 PHE 16 HD2 -0.04 -0.04 -0.42 -0.04 7.28 6.74 1shpA16 PHE 16 HE2 0.00 0.03 -0.02 -0.04 7.38 7.35 1shpA16 PHE 16 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1shpA16 PRO 17 HA -0.30 0.13 0.77 -0.51 4.44 4.53 1shpA16 PRO 17 HB2 -0.04 0.06 0.07 -0.04 2.28 2.32 1shpA16 PRO 17 HB3 -0.12 -0.01 0.13 -0.04 2.02 1.98 1shpA16 PRO 17 HG2 0.04 0.05 0.16 -0.04 2.03 2.25 1shpA16 PRO 17 HG3 0.05 0.03 0.10 -0.04 2.03 2.17 1shpA16 PRO 17 HD2 0.04 0.12 0.24 -0.04 3.68 4.03 1shpA16 PRO 17 HD3 -0.13 0.12 0.09 -0.04 3.65 3.69 1shpA16 ARG 18 H -0.40 0.73 0.52 -0.55 8.46 8.75 1shpA16 ARG 18 HA 0.05 0.23 0.56 -0.75 4.34 4.43 1shpA16 ARG 18 HB2 -1.23 -0.05 -0.08 -0.04 1.90 0.50 1shpA16 ARG 18 HB3 -0.16 -0.04 0.03 -0.04 1.80 1.58 1shpA16 ARG 18 HG2 -0.13 0.01 -0.61 -0.04 1.67 0.90 1shpA16 ARG 18 HG3 -0.35 -0.04 -0.20 -0.04 1.67 1.04 1shpA16 ARG 18 HD2 -0.11 -0.06 -0.48 -0.04 3.22 2.52 1shpA16 ARG 18 HD3 0.02 0.13 -0.12 -0.04 3.22 3.20 1shpA16 PHE 19 H 0.41 0.68 0.26 -0.55 8.34 9.13 1shpA16 PHE 19 HA 0.42 0.22 0.82 -0.75 4.62 5.34 1shpA16 PHE 19 HB2 0.25 -0.03 -0.38 -0.04 3.15 2.95 1shpA16 PHE 19 HB3 0.24 -0.00 -0.31 -0.04 3.06 2.95 1shpA16 PHE 19 HD2 0.10 0.14 -0.44 -0.04 7.28 7.04 1shpA16 PHE 19 HE2 0.06 0.10 -0.05 -0.04 7.38 7.44 1shpA16 PHE 19 HZ 0.06 0.05 -0.00 -0.04 7.32 7.38 1shpA16 TYR 20 H 0.54 0.78 0.30 -0.55 8.29 9.37 1shpA16 TYR 20 HA 0.24 0.12 0.58 -0.75 4.56 4.76 1shpA16 TYR 20 HB2 -0.12 0.16 0.04 -0.04 3.06 3.10 1shpA16 TYR 20 HB3 -0.55 0.01 -0.01 -0.04 2.98 2.39 1shpA16 TYR 20 HD2 -0.03 0.17 -0.16 -0.04 7.15 7.09 1shpA16 TYR 20 HE2 -0.04 0.07 -0.01 -0.04 6.85 6.83 1shpA16 PHE 21 H 0.47 0.21 -0.01 -0.55 8.34 8.45 1shpA16 PHE 21 HA -0.02 0.07 0.59 -0.75 4.62 4.51 1shpA16 PHE 21 HB2 0.14 -0.03 0.03 -0.04 3.15 3.24 1shpA16 PHE 21 HB3 0.12 0.11 0.17 -0.04 3.06 3.42 1shpA16 PHE 21 HD2 0.00 0.05 -0.32 -0.04 7.28 6.97 1shpA16 PHE 21 HE2 -0.01 -0.00 -0.17 -0.04 7.38 7.16 1shpA16 PHE 21 HZ -0.01 0.02 -0.12 -0.04 7.32 7.17 1shpA16 ASP 22 H -0.42 0.71 0.21 -0.55 8.40 8.35 1shpA16 ASP 22 HA -0.14 0.08 0.68 -0.75 4.63 4.50 1shpA16 ASP 22 HB2 -1.08 0.08 0.12 -0.04 2.71 1.79 1shpA16 ASP 22 HB3 -0.36 0.06 0.23 -0.04 2.70 2.60 1shpA16 SER 23 H 0.20 0.40 0.14 -0.55 8.46 8.65 1shpA16 SER 23 HA 0.33 0.06 0.44 -0.75 4.49 4.56 1shpA16 SER 23 HB2 0.27 0.33 0.08 -0.04 3.95 4.59 1shpA16 SER 23 HB3 0.14 0.09 0.11 -0.04 3.93 4.22 1shpA16 GLU 24 H 0.05 -0.05 -0.34 -0.55 8.60 7.71 1shpA16 GLU 24 HA 0.04 0.18 0.63 -0.75 4.29 4.39 1shpA16 GLU 24 HB2 0.04 -0.09 0.10 -0.04 2.09 2.10 1shpA16 GLU 24 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1shpA16 GLU 24 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 1shpA16 GLU 24 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.33 1shpA16 THR 25 H -0.03 -0.05 -0.08 -0.55 8.28 7.58 1shpA16 THR 25 HA -0.03 0.14 0.58 -0.75 4.39 4.32 1shpA16 THR 25 HB -0.07 0.04 -0.00 -0.04 4.32 4.24 1shpA16 THR 25 HG23 -0.03 -0.01 -0.00 -0.04 1.22 1.14 1shpA16 GLY 26 H -0.08 0.21 -0.08 -0.55 8.43 7.93 1shpA16 GLY 26 HA2 -0.08 0.01 0.21 -0.51 4.01 3.64 1shpA16 GLY 26 HA3 -0.07 0.09 0.49 -0.51 4.01 4.01 1shpA16 LYS 27 H -0.35 0.36 0.09 -0.55 8.42 7.97 1shpA16 LYS 27 HA -0.34 0.15 0.75 -0.75 4.32 4.12 1shpA16 LYS 27 HB2 -0.17 -0.08 -0.07 -0.04 1.87 1.50 1shpA16 LYS 27 HB3 -0.14 0.07 -0.02 -0.04 1.79 1.66 1shpA16 LYS 27 HG2 -0.13 0.08 -0.26 -0.04 1.46 1.11 1shpA16 LYS 27 HG3 -0.14 0.04 -0.64 -0.04 1.46 0.68 1shpA16 LYS 27 HD2 -0.07 -0.06 -0.07 -0.04 1.69 1.44 1shpA16 LYS 27 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 1shpA16 LYS 27 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.85 1shpA16 LYS 27 HE3 -0.05 0.13 -0.04 -0.04 2.99 2.98 1shpA16 CYS 28 H -0.20 0.14 0.13 -0.55 8.50 8.03 1shpA16 CYS 28 HA -0.06 0.18 0.80 -0.75 4.58 4.75 1shpA16 CYS 28 HB2 -0.02 -0.02 0.11 -0.04 2.97 3.00 1shpA16 CYS 28 HB3 0.12 -0.07 -0.02 -0.04 2.97 2.97 1shpA16 THR 29 H 0.02 0.71 0.36 -0.55 8.28 8.81 1shpA16 THR 29 HA 0.06 0.11 0.77 -0.75 4.39 4.58 1shpA16 THR 29 HB -0.52 -0.02 0.06 -0.04 4.32 3.80 1shpA16 THR 29 HG23 0.00 0.04 0.01 -0.04 1.22 1.24 1shpA16 PRO 30 HA -0.69 0.18 0.73 -0.51 4.44 4.16 1shpA16 PRO 30 HB2 -0.29 0.03 0.06 -0.04 2.28 2.05 1shpA16 PRO 30 HB3 -0.98 -0.03 0.13 -0.04 2.02 1.10 1shpA16 PRO 30 HG2 -0.06 0.04 0.07 -0.04 2.03 2.03 1shpA16 PRO 30 HG3 -0.11 0.02 0.08 -0.04 2.03 1.98 1shpA16 PRO 30 HD2 -0.02 0.11 0.26 -0.04 3.68 3.99 1shpA16 PRO 30 HD3 -0.04 0.09 0.16 -0.04 3.65 3.82 1shpA16 PHE 31 H -0.06 0.78 0.45 -0.55 8.34 8.96 1shpA16 PHE 31 HA -0.04 0.07 0.38 -0.75 4.62 4.28 1shpA16 PHE 31 HB2 -0.11 0.00 0.04 -0.04 3.15 3.04 1shpA16 PHE 31 HB3 0.03 0.11 -0.19 -0.04 3.06 2.97 1shpA16 PHE 31 HD2 0.04 0.09 -0.42 -0.04 7.28 6.95 1shpA16 PHE 31 HE2 0.07 0.17 -0.25 -0.04 7.38 7.32 1shpA16 PHE 31 HZ -0.08 -0.01 -0.11 -0.04 7.32 7.08 1shpA16 ILE 32 H 0.08 0.21 0.11 -0.55 8.25 8.10 1shpA16 ILE 32 HA -0.36 0.17 0.94 -0.75 4.18 4.18 1shpA16 ILE 32 HB -0.05 0.05 0.19 -0.04 1.89 2.03 1shpA16 ILE 32 HG12 -0.04 -0.02 0.00 -0.04 1.49 1.39 1shpA16 ILE 32 HG13 -0.02 0.04 0.02 -0.04 1.21 1.21 1shpA16 ILE 32 HG23 -0.32 -0.02 0.02 -0.04 0.93 0.57 1shpA16 ILE 32 HD13 -0.43 0.01 -0.15 -0.04 0.88 0.27 1shpA16 TYR 33 H -0.30 0.71 0.26 -0.55 8.29 8.41 1shpA16 TYR 33 HA -0.05 0.19 0.51 -0.75 4.56 4.45 1shpA16 TYR 33 HB2 -0.63 -0.01 -0.03 -0.04 3.06 2.35 1shpA16 TYR 33 HB3 -0.27 0.10 -0.01 -0.04 2.98 2.76 1shpA16 TYR 33 HD2 -0.07 0.06 -0.07 -0.04 7.15 7.04 1shpA16 TYR 33 HE2 -0.18 -0.05 -0.18 -0.04 6.85 6.40 1shpA16 GLY 34 H -0.11 -0.07 -0.23 -0.55 8.43 7.48 1shpA16 GLY 34 HA2 -0.04 0.13 0.20 -0.51 4.01 3.79 1shpA16 GLY 34 HA3 -0.14 0.42 0.41 -0.51 4.01 4.18 1shpA16 GLY 35 H -1.05 0.67 -0.52 -0.55 8.43 6.98 1shpA16 GLY 35 HA2 -0.64 -0.04 0.12 -0.51 4.01 2.95 1shpA16 GLY 35 HA3 -0.09 0.11 0.59 -0.51 4.01 4.11 1shpA16 CYS 36 H -0.45 0.42 0.05 -0.55 8.50 7.97 1shpA16 CYS 36 HA -0.04 0.13 0.68 -0.75 4.58 4.60 1shpA16 CYS 36 HB2 -0.03 -0.02 0.01 -0.04 2.97 2.88 1shpA16 CYS 36 HB3 -0.08 0.02 -0.36 -0.04 2.97 2.51 1shpA16 GLY 37 H 0.01 0.14 0.06 -0.55 8.43 8.09 1shpA16 GLY 37 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 1shpA16 GLY 37 HA3 -0.01 -0.10 0.29 -0.51 4.01 3.68 1shpA16 GLY 38 H 0.18 -0.04 -0.45 -0.55 8.43 7.58 1shpA16 GLY 38 HA2 0.15 0.15 0.42 -0.51 4.01 4.21 1shpA16 GLY 38 HA3 0.37 0.02 0.24 -0.51 4.01 4.13 1shpA16 ASN 39 H 0.06 0.32 0.09 -0.55 8.53 8.46 1shpA16 ASN 39 HA -0.01 0.10 0.25 -0.75 4.76 4.35 1shpA16 ASN 39 HB2 -0.04 -0.12 0.17 -0.04 2.88 2.85 1shpA16 ASN 39 HB3 -0.03 0.20 0.00 -0.04 2.79 2.92 1shpA16 ASN 39 HD21 -0.07 0.03 -0.24 -0.04 7.03 6.71 1shpA16 ASN 39 HD22 -0.16 0.14 -0.50 -0.04 7.74 7.17 1shpA16 GLY 40 H -0.05 0.18 0.11 -0.55 8.43 8.13 1shpA16 GLY 40 HA2 -0.13 0.18 0.60 -0.51 4.01 4.15 1shpA16 GLY 40 HA3 -0.05 0.03 0.32 -0.51 4.01 3.80 1shpA16 ASN 41 H -0.12 0.09 -0.26 -0.55 8.53 7.68 1shpA16 ASN 41 HA -0.22 0.05 0.49 -0.75 4.76 4.33 1shpA16 ASN 41 HB2 0.01 0.12 0.07 -0.04 2.88 3.04 1shpA16 ASN 41 HB3 -0.05 0.10 0.13 -0.04 2.79 2.93 1shpA16 ASN 41 HD21 0.14 0.51 -0.10 -0.04 7.03 7.54 1shpA16 ASN 41 HD22 0.29 0.53 0.05 -0.04 7.74 8.58 1shpA16 ASN 42 H -1.56 0.58 -0.27 -0.55 8.53 6.74 1shpA16 ASN 42 HA 0.07 0.13 0.61 -0.75 4.76 4.82 1shpA16 ASN 42 HB2 -0.10 -0.06 -0.66 -0.04 2.88 2.02 1shpA16 ASN 42 HB3 -0.32 0.02 -0.13 -0.04 2.79 2.31 1shpA16 ASN 42 HD21 -0.29 0.39 0.08 -0.04 7.03 7.17 1shpA16 ASN 42 HD22 -1.36 -0.06 -0.07 -0.04 7.74 6.21 1shpA16 PHE 43 H 0.12 0.74 0.30 -0.55 8.34 8.94 1shpA16 PHE 43 HA 0.05 0.16 0.72 -0.75 4.62 4.79 1shpA16 PHE 43 HB2 0.19 0.09 0.01 -0.04 3.15 3.39 1shpA16 PHE 43 HB3 0.06 -0.17 0.00 -0.04 3.06 2.91 1shpA16 PHE 43 HD2 0.11 0.04 -0.16 -0.04 7.28 7.23 1shpA16 PHE 43 HE2 0.06 0.01 -0.03 -0.04 7.38 7.38 1shpA16 PHE 43 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 1shpA16 GLU 44 H 0.20 0.14 0.19 -0.55 8.60 8.59 1shpA16 GLU 44 HA 0.13 0.19 0.47 -0.75 4.29 4.33 1shpA16 GLU 44 HB2 0.09 0.06 0.16 -0.04 2.09 2.35 1shpA16 GLU 44 HB3 0.10 -0.09 0.15 -0.04 1.99 2.11 1shpA16 GLU 44 HG2 0.07 -0.01 0.01 -0.04 2.34 2.38 1shpA16 GLU 44 HG3 0.10 -0.02 -0.07 -0.04 2.34 2.31 1shpA16 THR 45 H 0.11 0.03 -0.08 -0.55 8.28 7.80 1shpA16 THR 45 HA -0.35 0.28 0.77 -0.75 4.39 4.34 1shpA16 THR 45 HB -0.15 -0.07 0.05 -0.04 4.32 4.11 1shpA16 THR 45 HG23 0.04 0.06 -0.18 -0.04 1.22 1.09 1shpA16 LEU 46 H -1.61 0.26 0.08 -0.55 8.37 6.55 1shpA16 LEU 46 HA -0.33 0.10 0.49 -0.75 4.35 3.85 1shpA16 LEU 46 HB2 -0.27 0.10 0.01 -0.04 1.64 1.44 1shpA16 LEU 46 HB3 -0.55 -0.00 0.12 -0.04 1.64 1.16 1shpA16 LEU 46 HG -0.12 -0.01 -0.31 -0.04 1.64 1.16 1shpA16 LEU 46 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.79 1shpA16 LEU 46 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 1shpA16 HIS 47 H -0.16 0.11 -0.13 -0.55 8.41 7.69 1shpA16 HIS 47 HA -0.11 0.12 0.36 -0.75 4.63 4.25 1shpA16 HIS 47 HB2 -0.09 0.07 0.07 -0.04 3.26 3.27 1shpA16 HIS 47 HB3 -0.11 -0.07 0.06 -0.04 3.20 3.03 1shpA16 HIS 47 HD2 -0.05 -0.07 -0.12 -0.04 6.97 6.68 1shpA16 HIS 47 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.67 1shpA16 GLN 48 H -0.12 -0.01 -0.40 -0.55 8.47 7.39 1shpA16 GLN 48 HA -0.42 0.10 0.36 -0.75 4.36 3.66 1shpA16 GLN 48 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 1shpA16 GLN 48 HB3 0.00 -0.06 0.13 -0.04 2.02 2.05 1shpA16 GLN 48 HG2 -0.31 0.08 -0.23 -0.04 2.40 1.90 1shpA16 GLN 48 HG3 -0.12 0.05 0.01 -0.04 2.39 2.29 1shpA16 GLN 48 HE21 0.08 0.06 0.01 -0.04 6.97 7.08 1shpA16 GLN 48 HE22 0.15 0.05 0.06 -0.04 7.69 7.90 1shpA16 CYS 49 H -0.14 0.54 -0.09 -0.55 8.50 8.27 1shpA16 CYS 49 HA -0.81 0.01 0.26 -0.75 4.58 3.29 1shpA16 CYS 49 HB2 0.42 0.01 -0.17 -0.04 2.97 3.18 1shpA16 CYS 49 HB3 0.04 -0.00 0.08 -0.04 2.97 3.05 1shpA16 ARG 50 H -0.16 0.62 -0.28 -0.55 8.46 8.08 1shpA16 ARG 50 HA -0.02 0.01 0.51 -0.75 4.34 4.09 1shpA16 ARG 50 HB2 -0.07 -0.08 0.06 -0.04 1.90 1.77 1shpA16 ARG 50 HB3 -0.14 0.04 0.18 -0.04 1.80 1.84 1shpA16 ARG 50 HG2 -0.08 0.04 -0.03 -0.04 1.67 1.56 1shpA16 ARG 50 HG3 -0.04 0.09 -0.08 -0.04 1.67 1.60 1shpA16 ARG 50 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.05 1shpA16 ARG 50 HD3 -0.03 -0.09 -0.02 -0.04 3.22 3.04 1shpA16 ALA 51 H -0.29 0.58 0.10 -0.55 8.40 8.24 1shpA16 ALA 51 HA -0.14 -0.01 0.22 -0.75 4.34 3.66 1shpA16 ALA 51 HB3 -0.32 -0.03 0.11 -0.04 1.41 1.12 1shpA16 ILE 52 H -0.30 0.60 -0.26 -0.55 8.25 7.73 1shpA16 ILE 52 HA -0.15 -0.03 0.43 -0.75 4.18 3.68 1shpA16 ILE 52 HB -0.59 0.11 0.05 -0.04 1.89 1.41 1shpA16 ILE 52 HG12 -0.16 -0.03 0.01 -0.04 1.49 1.28 1shpA16 ILE 52 HG13 -0.30 0.02 0.02 -0.04 1.21 0.91 1shpA16 ILE 52 HG23 -0.14 -0.03 -0.10 -0.04 0.93 0.63 1shpA16 ILE 52 HD13 -0.33 -0.03 -0.05 -0.04 0.88 0.42 1shpA16 CYS 53 H -0.13 0.56 -0.04 -0.55 8.50 8.35 1shpA16 CYS 53 HA -0.09 0.02 0.66 -0.75 4.58 4.41 1shpA16 CYS 53 HB2 -0.05 -0.03 0.08 -0.04 2.97 2.93 1shpA16 CYS 53 HB3 0.15 0.04 0.08 -0.04 2.97 3.20 1shpA16 ARG 54 H -0.01 0.82 0.21 -0.55 8.46 8.92 1shpA16 ARG 54 HA 0.01 0.06 0.71 -0.75 4.34 4.36 1shpA16 ARG 54 HB2 0.11 0.03 -0.09 -0.04 1.90 1.92 1shpA16 ARG 54 HB3 0.18 -0.05 -0.13 -0.04 1.80 1.76 1shpA16 ARG 54 HG2 0.02 -0.05 -0.30 -0.04 1.67 1.30 1shpA16 ARG 54 HG3 0.03 0.01 -0.13 -0.04 1.67 1.54 1shpA16 ARG 54 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.12 1shpA16 ARG 54 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.20 1shpA16 ALA 55 H 0.00 0.11 0.02 -0.55 8.40 7.98 1shpA16 ALA 55 HA -0.02 0.14 0.31 -0.75 4.34 4.02 1shpA16 ALA 55 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44