============================================================================= 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 13.612 -0.713 -0.677 -99.200 -91.000 PHE 16 1.000 9.295 -7.716 0.645 -99.200 -91.000 PHE 19 1.000 1.911 1.950 -7.594 -99.200 -91.000 TYR 20 0.840 -0.493 4.742 0.385 -99.200 -91.000 PHE 21 1.000 -7.372 6.249 -2.384 -99.200 -91.000 PHE 31 1.000 2.657 0.665 1.078 -99.200 -91.000 TYR 33 0.840 4.083 -5.195 3.461 -99.200 -91.000 PHE 43 1.000 -4.607 -3.086 -2.874 -99.200 -91.000 HIS 47 0.900 -4.088 -4.845 -12.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA2 SER 1 HA 0.02 -0.04 0.23 -0.75 4.49 3.94 1shpA2 SER 1 HB2 0.01 -0.04 0.03 -0.04 3.95 3.90 1shpA2 SER 1 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 1shpA2 ILE 2 H 0.05 0.18 0.08 -0.55 8.25 8.02 1shpA2 ILE 2 HA 0.05 0.04 0.24 -0.75 4.18 3.75 1shpA2 ILE 2 HB 0.12 -0.04 -0.12 -0.04 1.89 1.80 1shpA2 ILE 2 HG12 0.30 0.05 -0.05 -0.04 1.49 1.74 1shpA2 ILE 2 HG13 0.11 0.01 0.06 -0.04 1.21 1.35 1shpA2 ILE 2 HG23 0.06 0.02 0.05 -0.04 0.93 1.01 1shpA2 ILE 2 HD13 0.27 -0.02 -0.15 -0.04 0.88 0.94 1shpA2 CYS 3 H 0.08 0.08 -0.36 -0.55 8.50 7.75 1shpA2 CYS 3 HA 0.27 -0.00 0.30 -0.75 4.58 4.40 1shpA2 CYS 3 HB2 -0.02 -0.03 0.01 -0.04 2.97 2.89 1shpA2 CYS 3 HB3 -0.01 0.07 -0.14 -0.04 2.97 2.85 1shpA2 SER 4 H 0.07 0.49 -0.36 -0.55 8.46 8.13 1shpA2 SER 4 HA 0.10 0.01 0.44 -0.75 4.49 4.29 1shpA2 SER 4 HB2 0.04 0.08 0.11 -0.04 3.95 4.14 1shpA2 SER 4 HB3 0.03 -0.02 -0.04 -0.04 3.93 3.86 1shpA2 GLU 5 H 0.06 0.41 -0.15 -0.55 8.60 8.38 1shpA2 GLU 5 HA 0.00 0.05 0.36 -0.75 4.29 3.95 1shpA2 GLU 5 HB2 -0.02 -0.08 0.19 -0.04 2.09 2.14 1shpA2 GLU 5 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.99 1shpA2 GLU 5 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.32 1shpA2 GLU 5 HG3 0.02 0.08 0.01 -0.04 2.34 2.40 1shpA2 PRO 6 HA 0.04 0.07 0.22 -0.51 4.44 4.26 1shpA2 PRO 6 HB2 -0.09 0.04 0.17 -0.04 2.28 2.36 1shpA2 PRO 6 HB3 -0.02 0.00 0.13 -0.04 2.02 2.10 1shpA2 PRO 6 HG2 -0.09 0.12 -0.03 -0.04 2.03 1.98 1shpA2 PRO 6 HG3 -0.04 -0.02 0.08 -0.04 2.03 2.01 1shpA2 PRO 6 HD2 -0.05 0.00 0.17 -0.04 3.68 3.76 1shpA2 PRO 6 HD3 -0.01 0.21 0.27 -0.04 3.65 4.07 1shpA2 LYS 7 H -0.29 -0.00 0.16 -0.55 8.42 7.74 1shpA2 LYS 7 HA -1.45 0.14 0.65 -0.75 4.32 2.91 1shpA2 LYS 7 HB2 -2.11 0.03 0.10 -0.04 1.87 -0.15 1shpA2 LYS 7 HB3 -0.56 -0.08 0.13 -0.04 1.79 1.24 1shpA2 LYS 7 HG2 -0.24 -0.02 -0.25 -0.04 1.46 0.91 1shpA2 LYS 7 HG3 -0.34 0.09 0.04 -0.04 1.46 1.21 1shpA2 LYS 7 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1shpA2 LYS 7 HD3 -0.15 0.04 0.03 -0.04 1.68 1.56 1shpA2 LYS 7 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1shpA2 LYS 7 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1shpA2 LYS 8 H -0.47 0.41 0.20 -0.55 8.42 8.01 1shpA2 LYS 8 HA -0.07 0.06 0.42 -0.75 4.32 3.97 1shpA2 LYS 8 HB2 0.02 -0.06 -0.06 -0.04 1.87 1.73 1shpA2 LYS 8 HB3 -0.08 0.11 -0.17 -0.04 1.79 1.60 1shpA2 LYS 8 HG2 0.09 -0.02 -0.18 -0.04 1.46 1.31 1shpA2 LYS 8 HG3 0.10 0.04 -0.20 -0.04 1.46 1.36 1shpA2 LYS 8 HD2 -0.10 -0.07 -0.33 -0.04 1.69 1.15 1shpA2 LYS 8 HD3 -0.26 0.18 -0.46 -0.04 1.68 1.11 1shpA2 LYS 8 HE2 -0.09 -0.10 -0.11 -0.04 2.99 2.65 1shpA2 LYS 8 HE3 -0.23 -0.17 -0.22 -0.04 2.99 2.33 1shpA2 VAL 9 H 0.05 0.11 0.06 -0.55 8.24 7.92 1shpA2 VAL 9 HA 0.17 0.36 0.94 -0.75 4.13 4.85 1shpA2 VAL 9 HB 0.04 -0.03 0.27 -0.04 2.12 2.35 1shpA2 VAL 9 HG13 0.03 0.01 -0.04 -0.04 0.97 0.94 1shpA2 VAL 9 HG23 0.05 0.02 -0.00 -0.04 0.95 0.97 1shpA2 GLY 10 H 0.03 0.33 0.30 -0.55 8.43 8.55 1shpA2 GLY 10 HA2 0.07 0.30 0.40 -0.51 4.01 4.28 1shpA2 GLY 10 HA3 -0.05 -0.03 0.44 -0.51 4.01 3.86 1shpA2 ARG 11 H -0.02 0.61 0.17 -0.55 8.46 8.68 1shpA2 ARG 11 HA -0.00 0.16 0.79 -0.75 4.34 4.54 1shpA2 ARG 11 HB2 0.00 -0.05 0.00 -0.04 1.90 1.81 1shpA2 ARG 11 HB3 0.00 -0.01 0.19 -0.04 1.80 1.94 1shpA2 ARG 11 HG2 0.01 0.06 -0.02 -0.04 1.67 1.68 1shpA2 ARG 11 HG3 0.02 0.01 -0.18 -0.04 1.67 1.47 1shpA2 ARG 11 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1shpA2 ARG 11 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1shpA2 CYS 12 H -0.04 0.30 0.07 -0.55 8.50 8.29 1shpA2 CYS 12 HA -0.01 0.14 0.60 -0.75 4.58 4.55 1shpA2 CYS 12 HB2 -0.05 0.11 0.13 -0.04 2.97 3.13 1shpA2 CYS 12 HB3 -0.00 -0.03 0.07 -0.04 2.97 2.97 1shpA2 LYS 13 H 0.01 0.15 0.06 -0.55 8.42 8.07 1shpA2 LYS 13 HA 0.01 0.15 0.50 -0.75 4.32 4.22 1shpA2 LYS 13 HB2 0.01 -0.02 0.17 -0.04 1.87 1.98 1shpA2 LYS 13 HB3 -0.00 0.03 0.15 -0.04 1.79 1.93 1shpA2 LYS 13 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.31 1shpA2 LYS 13 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 1shpA2 LYS 13 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1shpA2 LYS 13 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1shpA2 LYS 13 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1shpA2 LYS 13 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 1shpA2 GLY 14 H 0.01 0.58 -0.25 -0.55 8.43 8.23 1shpA2 GLY 14 HA2 0.07 0.09 0.52 -0.51 4.01 4.17 1shpA2 GLY 14 HA3 0.23 -0.06 -0.09 -0.51 4.01 3.57 1shpA2 TYR 15 H -0.45 0.14 -0.07 -0.55 8.29 7.36 1shpA2 TYR 15 HA -0.10 0.14 0.50 -0.75 4.56 4.34 1shpA2 TYR 15 HB2 -0.13 0.07 -0.11 -0.04 3.06 2.85 1shpA2 TYR 15 HB3 -0.23 -0.02 0.13 -0.04 2.98 2.82 1shpA2 TYR 15 HD2 -0.11 0.02 0.05 -0.04 7.15 7.08 1shpA2 TYR 15 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.73 1shpA2 PHE 16 H -0.06 0.74 0.03 -0.55 8.34 8.50 1shpA2 PHE 16 HA -0.15 0.19 0.78 -0.75 4.62 4.69 1shpA2 PHE 16 HB2 -0.06 -0.05 0.11 -0.04 3.15 3.11 1shpA2 PHE 16 HB3 0.00 0.07 -0.01 -0.04 3.06 3.08 1shpA2 PHE 16 HD2 -0.11 0.06 -0.09 -0.04 7.28 7.09 1shpA2 PHE 16 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 1shpA2 PHE 16 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 1shpA2 PRO 17 HA -0.30 0.06 0.64 -0.51 4.44 4.33 1shpA2 PRO 17 HB2 -0.07 0.03 0.08 -0.04 2.28 2.28 1shpA2 PRO 17 HB3 -0.20 -0.01 0.11 -0.04 2.02 1.87 1shpA2 PRO 17 HG2 -0.05 0.01 0.17 -0.04 2.03 2.13 1shpA2 PRO 17 HG3 -0.09 0.02 0.10 -0.04 2.03 2.02 1shpA2 PRO 17 HD2 -0.18 0.11 0.31 -0.04 3.68 3.88 1shpA2 PRO 17 HD3 -0.58 0.15 -0.01 -0.04 3.65 3.17 1shpA2 ARG 18 H -0.42 0.70 0.56 -0.55 8.46 8.74 1shpA2 ARG 18 HA 0.04 0.16 0.73 -0.75 4.34 4.52 1shpA2 ARG 18 HB2 -1.11 -0.00 -0.01 -0.04 1.90 0.74 1shpA2 ARG 18 HB3 -0.05 0.04 0.03 -0.04 1.80 1.77 1shpA2 ARG 18 HG2 -0.08 0.07 -0.20 -0.04 1.67 1.41 1shpA2 ARG 18 HG3 -0.23 -0.05 -0.14 -0.04 1.67 1.20 1shpA2 ARG 18 HD2 -0.01 -0.03 -0.22 -0.04 3.22 2.91 1shpA2 ARG 18 HD3 0.04 0.11 -0.44 -0.04 3.22 2.89 1shpA2 PHE 19 H 0.32 0.84 0.26 -0.55 8.34 9.20 1shpA2 PHE 19 HA 0.31 0.20 0.74 -0.75 4.62 5.11 1shpA2 PHE 19 HB2 0.20 -0.03 -0.52 -0.04 3.15 2.77 1shpA2 PHE 19 HB3 0.23 -0.05 -0.39 -0.04 3.06 2.81 1shpA2 PHE 19 HD2 0.09 0.14 -0.36 -0.04 7.28 7.12 1shpA2 PHE 19 HE2 0.05 0.10 -0.09 -0.04 7.38 7.40 1shpA2 PHE 19 HZ 0.05 0.04 -0.01 -0.04 7.32 7.35 1shpA2 TYR 20 H 0.48 0.83 0.28 -0.55 8.29 9.33 1shpA2 TYR 20 HA 0.26 0.02 0.38 -0.75 4.56 4.46 1shpA2 TYR 20 HB2 -0.17 0.14 -0.03 -0.04 3.06 2.97 1shpA2 TYR 20 HB3 -0.31 0.09 -0.17 -0.04 2.98 2.55 1shpA2 TYR 20 HD2 -0.05 0.18 -0.21 -0.04 7.15 7.03 1shpA2 TYR 20 HE2 -0.12 0.02 -0.03 -0.04 6.85 6.68 1shpA2 PHE 21 H 0.35 0.20 0.03 -0.55 8.34 8.37 1shpA2 PHE 21 HA -0.06 0.01 0.72 -0.75 4.62 4.54 1shpA2 PHE 21 HB2 0.06 -0.04 0.03 -0.04 3.15 3.17 1shpA2 PHE 21 HB3 0.07 0.08 0.13 -0.04 3.06 3.30 1shpA2 PHE 21 HD2 -0.02 0.10 -0.20 -0.04 7.28 7.12 1shpA2 PHE 21 HE2 -0.03 0.05 -0.48 -0.04 7.38 6.89 1shpA2 PHE 21 HZ -0.03 0.01 -0.21 -0.04 7.32 7.05 1shpA2 ASP 22 H -0.95 0.67 0.25 -0.55 8.40 7.82 1shpA2 ASP 22 HA -1.07 0.13 0.76 -0.75 4.63 3.70 1shpA2 ASP 22 HB2 -1.36 0.13 0.07 -0.04 2.71 1.51 1shpA2 ASP 22 HB3 -0.58 0.11 0.25 -0.04 2.70 2.44 1shpA2 SER 23 H -0.32 0.25 0.16 -0.55 8.46 8.00 1shpA2 SER 23 HA -0.17 0.12 0.64 -0.75 4.49 4.33 1shpA2 SER 23 HB2 0.11 0.14 0.01 -0.04 3.95 4.16 1shpA2 SER 23 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1shpA2 GLU 24 H -0.14 -0.02 -0.10 -0.55 8.60 7.79 1shpA2 GLU 24 HA -0.02 0.17 0.59 -0.75 4.29 4.28 1shpA2 GLU 24 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.06 1shpA2 GLU 24 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 1shpA2 GLU 24 HG2 0.01 0.06 0.04 -0.04 2.34 2.40 1shpA2 GLU 24 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1shpA2 THR 25 H -0.13 -0.04 -0.11 -0.55 8.28 7.45 1shpA2 THR 25 HA -0.03 0.17 0.61 -0.75 4.39 4.38 1shpA2 THR 25 HB -0.04 0.04 -0.03 -0.04 4.32 4.25 1shpA2 THR 25 HG23 -0.03 -0.00 -0.04 -0.04 1.22 1.11 1shpA2 GLY 26 H -0.21 0.16 -0.09 -0.55 8.43 7.74 1shpA2 GLY 26 HA2 0.12 0.01 0.31 -0.51 4.01 3.95 1shpA2 GLY 26 HA3 0.09 0.10 0.57 -0.51 4.01 4.26 1shpA2 LYS 27 H -0.28 0.30 0.17 -0.55 8.42 8.05 1shpA2 LYS 27 HA 0.18 0.13 0.76 -0.75 4.32 4.63 1shpA2 LYS 27 HB2 -0.04 -0.07 -0.15 -0.04 1.87 1.57 1shpA2 LYS 27 HB3 0.04 0.05 -0.05 -0.04 1.79 1.78 1shpA2 LYS 27 HG2 0.06 0.08 -0.21 -0.04 1.46 1.35 1shpA2 LYS 27 HG3 0.02 0.10 -0.64 -0.04 1.46 0.90 1shpA2 LYS 27 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1shpA2 LYS 27 HD3 0.03 0.02 -0.08 -0.04 1.68 1.61 1shpA2 LYS 27 HE2 0.00 0.09 -0.08 -0.04 2.99 2.96 1shpA2 LYS 27 HE3 -0.00 -0.06 -0.10 -0.04 2.99 2.79 1shpA2 CYS 28 H 0.14 0.15 0.14 -0.55 8.50 8.38 1shpA2 CYS 28 HA 0.11 0.12 0.78 -0.75 4.58 4.84 1shpA2 CYS 28 HB2 0.13 -0.01 0.17 -0.04 2.97 3.22 1shpA2 CYS 28 HB3 0.22 -0.04 0.01 -0.04 2.97 3.12 1shpA2 THR 29 H 0.03 0.73 0.43 -0.55 8.28 8.93 1shpA2 THR 29 HA 0.03 0.14 0.77 -0.75 4.39 4.58 1shpA2 THR 29 HB -0.40 -0.01 0.12 -0.04 4.32 3.99 1shpA2 THR 29 HG23 -0.02 0.05 -0.01 -0.04 1.22 1.20 1shpA2 PRO 30 HA -0.83 0.22 0.76 -0.51 4.44 4.08 1shpA2 PRO 30 HB2 -0.25 0.02 0.03 -0.04 2.28 2.04 1shpA2 PRO 30 HB3 -0.74 -0.00 0.13 -0.04 2.02 1.37 1shpA2 PRO 30 HG2 -0.11 0.02 0.08 -0.04 2.03 1.98 1shpA2 PRO 30 HG3 -0.15 0.02 0.09 -0.04 2.03 1.95 1shpA2 PRO 30 HD2 -0.10 0.09 0.26 -0.04 3.68 3.88 1shpA2 PRO 30 HD3 -0.33 0.11 0.20 -0.04 3.65 3.58 1shpA2 PHE 31 H -0.18 0.81 0.35 -0.55 8.34 8.76 1shpA2 PHE 31 HA -0.07 0.05 0.29 -0.75 4.62 4.12 1shpA2 PHE 31 HB2 -0.22 -0.01 0.13 -0.04 3.15 3.01 1shpA2 PHE 31 HB3 -0.16 0.07 -0.12 -0.04 3.06 2.81 1shpA2 PHE 31 HD2 -0.03 0.08 -0.30 -0.04 7.28 6.99 1shpA2 PHE 31 HE2 -0.02 0.08 -0.21 -0.04 7.38 7.19 1shpA2 PHE 31 HZ -0.29 -0.05 -0.05 -0.04 7.32 6.89 1shpA2 ILE 32 H -0.01 0.18 0.12 -0.55 8.25 7.99 1shpA2 ILE 32 HA -0.37 0.10 0.74 -0.75 4.18 3.90 1shpA2 ILE 32 HB -0.05 -0.02 0.12 -0.04 1.89 1.91 1shpA2 ILE 32 HG12 -0.08 0.01 -0.05 -0.04 1.49 1.34 1shpA2 ILE 32 HG13 -0.55 0.02 -0.13 -0.04 1.21 0.51 1shpA2 ILE 32 HG23 -0.19 -0.02 -0.23 -0.04 0.93 0.45 1shpA2 ILE 32 HD13 -0.11 0.00 -0.20 -0.04 0.88 0.53 1shpA2 TYR 33 H -0.26 0.71 0.24 -0.55 8.29 8.43 1shpA2 TYR 33 HA 0.03 0.30 0.73 -0.75 4.56 4.86 1shpA2 TYR 33 HB2 -0.46 0.04 0.01 -0.04 3.06 2.61 1shpA2 TYR 33 HB3 -0.18 0.13 0.14 -0.04 2.98 3.03 1shpA2 TYR 33 HD2 -0.03 0.17 -0.03 -0.04 7.15 7.22 1shpA2 TYR 33 HE2 -0.12 0.08 -0.28 -0.04 6.85 6.49 1shpA2 GLY 34 H -0.16 0.82 -0.04 -0.55 8.43 8.50 1shpA2 GLY 34 HA2 -0.06 0.24 0.37 -0.51 4.01 4.05 1shpA2 GLY 34 HA3 -0.12 0.02 0.10 -0.51 4.01 3.49 1shpA2 GLY 35 H -1.59 0.16 -0.54 -0.55 8.43 5.91 1shpA2 GLY 35 HA2 -1.06 0.05 0.24 -0.51 4.01 2.74 1shpA2 GLY 35 HA3 -0.30 0.07 0.20 -0.51 4.01 3.47 1shpA2 CYS 36 H -0.32 0.53 -0.42 -0.55 8.50 7.74 1shpA2 CYS 36 HA 0.02 0.15 0.76 -0.75 4.58 4.76 1shpA2 CYS 36 HB2 -0.01 0.01 0.04 -0.04 2.97 2.97 1shpA2 CYS 36 HB3 -0.06 0.02 -0.16 -0.04 2.97 2.73 1shpA2 GLY 37 H 0.06 0.17 0.11 -0.55 8.43 8.22 1shpA2 GLY 37 HA2 0.05 0.09 0.32 -0.51 4.01 3.96 1shpA2 GLY 37 HA3 0.04 0.02 0.53 -0.51 4.01 4.09 1shpA2 GLY 38 H 0.16 -0.04 -0.11 -0.55 8.43 7.90 1shpA2 GLY 38 HA2 0.18 0.20 0.44 -0.51 4.01 4.32 1shpA2 GLY 38 HA3 -0.03 0.02 0.21 -0.51 4.01 3.71 1shpA2 ASN 39 H -0.16 0.38 0.06 -0.55 8.53 8.26 1shpA2 ASN 39 HA -0.06 0.10 0.19 -0.75 4.76 4.23 1shpA2 ASN 39 HB2 -0.05 -0.09 0.15 -0.04 2.88 2.85 1shpA2 ASN 39 HB3 -0.06 0.16 -0.03 -0.04 2.79 2.83 1shpA2 ASN 39 HD21 -0.10 -0.05 -0.24 -0.04 7.03 6.59 1shpA2 ASN 39 HD22 -0.19 0.71 -0.20 -0.04 7.74 8.02 1shpA2 GLY 40 H -0.07 0.18 0.10 -0.55 8.43 8.09 1shpA2 GLY 40 HA2 -0.10 0.09 0.33 -0.51 4.01 3.82 1shpA2 GLY 40 HA3 -0.04 0.02 0.32 -0.51 4.01 3.79 1shpA2 ASN 41 H -0.14 0.08 -0.24 -0.55 8.53 7.68 1shpA2 ASN 41 HA -0.45 -0.02 0.40 -0.75 4.76 3.93 1shpA2 ASN 41 HB2 0.01 0.15 0.15 -0.04 2.88 3.15 1shpA2 ASN 41 HB3 -0.09 0.17 0.10 -0.04 2.79 2.92 1shpA2 ASN 41 HD21 0.16 0.71 0.14 -0.04 7.03 8.00 1shpA2 ASN 41 HD22 0.22 0.29 0.17 -0.04 7.74 8.38 1shpA2 ASN 42 H -1.23 0.49 0.10 -0.55 8.53 7.34 1shpA2 ASN 42 HA 0.03 0.15 0.70 -0.75 4.76 4.88 1shpA2 ASN 42 HB2 -0.32 0.01 -0.55 -0.04 2.88 1.98 1shpA2 ASN 42 HB3 -0.37 0.04 0.02 -0.04 2.79 2.43 1shpA2 ASN 42 HD21 -0.36 -0.01 0.02 -0.04 7.03 6.64 1shpA2 ASN 42 HD22 -1.09 -0.06 -0.07 -0.04 7.74 6.48 1shpA2 PHE 43 H 0.02 0.73 0.25 -0.55 8.34 8.79 1shpA2 PHE 43 HA 0.04 0.11 0.49 -0.75 4.62 4.50 1shpA2 PHE 43 HB2 0.18 0.09 -0.05 -0.04 3.15 3.32 1shpA2 PHE 43 HB3 0.05 -0.16 0.01 -0.04 3.06 2.92 1shpA2 PHE 43 HD2 0.08 -0.01 -0.10 -0.04 7.28 7.21 1shpA2 PHE 43 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 1shpA2 PHE 43 HZ 0.02 -0.03 -0.11 -0.04 7.32 7.17 1shpA2 GLU 44 H 0.19 0.12 0.21 -0.55 8.60 8.57 1shpA2 GLU 44 HA 0.15 0.20 0.57 -0.75 4.29 4.45 1shpA2 GLU 44 HB2 0.10 0.06 0.16 -0.04 2.09 2.37 1shpA2 GLU 44 HB3 0.11 -0.08 0.15 -0.04 1.99 2.13 1shpA2 GLU 44 HG2 0.10 -0.06 -0.07 -0.04 2.34 2.27 1shpA2 GLU 44 HG3 0.12 0.11 0.13 -0.04 2.34 2.66 1shpA2 THR 45 H 0.13 0.01 -0.07 -0.55 8.28 7.79 1shpA2 THR 45 HA -0.23 0.28 0.72 -0.75 4.39 4.41 1shpA2 THR 45 HB -0.09 -0.08 0.03 -0.04 4.32 4.14 1shpA2 THR 45 HG23 0.05 0.06 -0.14 -0.04 1.22 1.15 1shpA2 LEU 46 H -1.30 0.28 0.08 -0.55 8.37 6.88 1shpA2 LEU 46 HA -0.23 0.07 0.47 -0.75 4.35 3.91 1shpA2 LEU 46 HB2 -0.38 0.13 0.01 -0.04 1.64 1.36 1shpA2 LEU 46 HB3 -0.64 0.00 0.11 -0.04 1.64 1.08 1shpA2 LEU 46 HG -0.10 -0.01 -0.32 -0.04 1.64 1.17 1shpA2 LEU 46 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1shpA2 LEU 46 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 1shpA2 HIS 47 H -0.13 0.11 -0.16 -0.55 8.41 7.69 1shpA2 HIS 47 HA -0.10 0.12 0.35 -0.75 4.63 4.24 1shpA2 HIS 47 HB2 -0.09 0.08 0.06 -0.04 3.26 3.28 1shpA2 HIS 47 HB3 -0.11 -0.08 0.05 -0.04 3.20 3.02 1shpA2 HIS 47 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.84 1shpA2 HIS 47 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.64 1shpA2 GLN 48 H -0.28 0.02 -0.40 -0.55 8.47 7.27 1shpA2 GLN 48 HA -0.64 0.10 0.34 -0.75 4.36 3.41 1shpA2 GLN 48 HB2 -0.11 0.01 0.13 -0.04 2.15 2.15 1shpA2 GLN 48 HB3 -0.35 0.07 -0.02 -0.04 2.02 1.69 1shpA2 GLN 48 HG2 -0.20 0.10 0.02 -0.04 2.40 2.28 1shpA2 GLN 48 HG3 -0.29 -0.05 -0.00 -0.04 2.39 2.00 1shpA2 GLN 48 HE21 0.05 0.08 0.03 -0.04 6.97 7.09 1shpA2 GLN 48 HE22 0.09 0.03 0.08 -0.04 7.69 7.85 1shpA2 CYS 49 H -0.19 0.49 -0.11 -0.55 8.50 8.14 1shpA2 CYS 49 HA -0.59 0.01 0.29 -0.75 4.58 3.53 1shpA2 CYS 49 HB2 0.35 -0.01 -0.16 -0.04 2.97 3.10 1shpA2 CYS 49 HB3 0.07 0.04 0.10 -0.04 2.97 3.14 1shpA2 ARG 50 H -0.12 0.70 -0.20 -0.55 8.46 8.29 1shpA2 ARG 50 HA -0.06 -0.07 0.36 -0.75 4.34 3.82 1shpA2 ARG 50 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.81 1shpA2 ARG 50 HB3 -0.07 0.10 0.11 -0.04 1.80 1.89 1shpA2 ARG 50 HG2 -0.04 0.11 -0.32 -0.04 1.67 1.37 1shpA2 ARG 50 HG3 -0.03 -0.23 -0.08 -0.04 1.67 1.28 1shpA2 ARG 50 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.06 1shpA2 ARG 50 HD3 -0.01 0.23 -0.06 -0.04 3.22 3.34 1shpA2 ALA 51 H -0.20 0.62 -0.02 -0.55 8.40 8.25 1shpA2 ALA 51 HA -0.09 0.03 0.23 -0.75 4.34 3.75 1shpA2 ALA 51 HB3 -0.18 -0.03 0.07 -0.04 1.41 1.22 1shpA2 ILE 52 H -0.31 0.57 -0.31 -0.55 8.25 7.66 1shpA2 ILE 52 HA -0.15 0.01 0.44 -0.75 4.18 3.73 1shpA2 ILE 52 HB -0.56 0.04 0.08 -0.04 1.89 1.40 1shpA2 ILE 52 HG12 -0.18 -0.02 -0.02 -0.04 1.49 1.24 1shpA2 ILE 52 HG13 -0.34 0.02 -0.01 -0.04 1.21 0.84 1shpA2 ILE 52 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.68 1shpA2 ILE 52 HD13 -0.51 -0.04 -0.08 -0.04 0.88 0.21 1shpA2 CYS 53 H -0.17 0.49 0.07 -0.55 8.50 8.34 1shpA2 CYS 53 HA -0.09 0.07 0.70 -0.75 4.58 4.51 1shpA2 CYS 53 HB2 -0.03 -0.14 0.02 -0.04 2.97 2.77 1shpA2 CYS 53 HB3 -0.11 0.06 0.09 -0.04 2.97 2.97 1shpA2 ARG 54 H -0.12 0.49 0.14 -0.55 8.46 8.42 1shpA2 ARG 54 HA -0.11 0.13 0.66 -0.75 4.34 4.26 1shpA2 ARG 54 HB2 -0.07 -0.01 0.13 -0.04 1.90 1.91 1shpA2 ARG 54 HB3 -0.08 -0.12 0.15 -0.04 1.80 1.71 1shpA2 ARG 54 HG2 -0.28 0.07 -0.16 -0.04 1.67 1.26 1shpA2 ARG 54 HG3 -0.16 -0.00 -0.08 -0.04 1.67 1.39 1shpA2 ARG 54 HD2 0.04 -0.03 -0.12 -0.04 3.22 3.06 1shpA2 ARG 54 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.10 1shpA2 ALA 55 H -0.05 -0.00 0.03 -0.55 8.40 7.83 1shpA2 ALA 55 HA -0.04 0.18 0.01 -0.75 4.34 3.73 1shpA2 ALA 55 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40