============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 11 0.840 4.183 -6.683 -0.029 -99.200 -91.000 TYR 20 0.840 -11.018 -0.045 2.074 -99.200 -91.000 TYR 31 0.840 -3.035 0.866 -5.309 -99.200 -91.000 PHE 37 1.000 1.232 1.870 -1.918 -99.200 -91.000 HIS 52 0.900 -3.778 9.737 1.654 -99.200 -91.000 PHE 53 1.000 0.761 4.019 6.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1turA8 LEU 1 HA 0.01 -0.02 0.12 -0.75 4.35 3.70 1turA8 LEU 1 HB2 0.00 -0.02 0.03 -0.04 1.64 1.62 1turA8 LEU 1 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 1turA8 LEU 1 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1turA8 LEU 1 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1turA8 LEU 1 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1turA8 ALA 2 H 0.00 0.12 0.08 -0.55 8.40 8.05 1turA8 ALA 2 HA 0.00 0.18 0.91 -0.75 4.34 4.68 1turA8 ALA 2 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1turA8 ALA 3 H 0.01 -0.03 0.15 -0.55 8.40 7.98 1turA8 ALA 3 HA 0.02 0.03 0.37 -0.75 4.34 4.01 1turA8 ALA 3 HB3 0.02 0.04 -0.08 -0.04 1.41 1.35 1turA8 VAL 4 H 0.04 0.20 0.08 -0.55 8.24 8.01 1turA8 VAL 4 HA 0.08 0.09 0.62 -0.75 4.13 4.17 1turA8 VAL 4 HB 0.08 0.10 -0.28 -0.04 2.12 1.98 1turA8 VAL 4 HG13 0.08 0.02 -0.18 -0.04 0.97 0.84 1turA8 VAL 4 HG23 0.27 -0.07 -0.01 -0.04 0.95 1.10 1turA8 SER 5 H 0.12 0.18 0.07 -0.55 8.46 8.29 1turA8 SER 5 HA 0.05 0.05 0.49 -0.75 4.49 4.32 1turA8 SER 5 HB2 0.04 0.06 0.03 -0.04 3.95 4.05 1turA8 SER 5 HB3 0.05 -0.02 0.07 -0.04 3.93 3.98 1turA8 VAL 6 H -0.06 0.09 -0.01 -0.55 8.24 7.71 1turA8 VAL 6 HA 0.04 0.06 0.41 -0.75 4.13 3.88 1turA8 VAL 6 HB -0.18 0.01 0.00 -0.04 2.12 1.91 1turA8 VAL 6 HG13 -0.15 0.01 0.05 -0.04 0.97 0.84 1turA8 VAL 6 HG23 -1.03 -0.01 0.01 -0.04 0.95 -0.12 1turA8 ASP 7 H -0.00 0.10 0.17 -0.55 8.40 8.11 1turA8 ASP 7 HA 0.02 0.23 0.93 -0.75 4.63 5.05 1turA8 ASP 7 HB2 0.05 -0.01 0.13 -0.04 2.71 2.84 1turA8 ASP 7 HB3 0.06 -0.06 0.09 -0.04 2.70 2.75 1turA8 CYS 8 H 0.01 0.29 0.05 -0.55 8.50 8.29 1turA8 CYS 8 HA -0.15 0.15 0.84 -0.75 4.58 4.67 1turA8 CYS 8 HB2 -0.09 0.08 -0.03 -0.04 2.97 2.89 1turA8 CYS 8 HB3 -0.22 0.03 0.17 -0.04 2.97 2.90 1turA8 SER 9 H 0.12 0.09 -0.01 -0.55 8.46 8.12 1turA8 SER 9 HA 0.05 0.20 0.77 -0.75 4.49 4.76 1turA8 SER 9 HB2 0.05 -0.07 0.11 -0.04 3.95 4.00 1turA8 SER 9 HB3 0.04 0.04 -0.10 -0.04 3.93 3.87 1turA8 GLU 10 H 0.31 -0.09 -0.35 -0.55 8.60 7.94 1turA8 GLU 10 HA -0.05 0.25 0.57 -0.75 4.29 4.30 1turA8 GLU 10 HB2 -0.12 -0.03 -0.01 -0.04 2.09 1.89 1turA8 GLU 10 HB3 -0.20 0.05 0.12 -0.04 1.99 1.93 1turA8 GLU 10 HG2 0.02 0.03 -0.03 -0.04 2.34 2.31 1turA8 GLU 10 HG3 0.01 0.09 -0.15 -0.04 2.34 2.26 1turA8 TYR 11 H 0.12 0.22 -0.58 -0.55 8.29 7.50 1turA8 TYR 11 HA -0.03 0.17 0.59 -0.75 4.56 4.54 1turA8 TYR 11 HB2 -0.07 0.12 -0.12 -0.04 3.06 2.95 1turA8 TYR 11 HB3 -0.07 -0.05 -0.18 -0.04 2.98 2.65 1turA8 TYR 11 HD2 -0.04 -0.16 -0.21 -0.04 7.15 6.70 1turA8 TYR 11 HE2 -0.01 -0.09 -0.07 -0.04 6.85 6.64 1turA8 PRO 12 HA 0.16 -0.03 0.25 -0.51 4.44 4.31 1turA8 PRO 12 HB2 0.02 0.10 0.11 -0.04 2.28 2.47 1turA8 PRO 12 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1turA8 PRO 12 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 1turA8 PRO 12 HG3 0.00 0.06 -0.03 -0.04 2.03 2.02 1turA8 PRO 12 HD2 -0.01 0.05 0.12 -0.04 3.68 3.80 1turA8 PRO 12 HD3 0.00 0.25 0.66 -0.04 3.65 4.52 1turA8 LYS 13 H 0.06 0.05 0.13 -0.55 8.42 8.10 1turA8 LYS 13 HA -0.09 0.27 0.83 -0.75 4.32 4.58 1turA8 LYS 13 HB2 0.02 -0.08 0.11 -0.04 1.87 1.87 1turA8 LYS 13 HB3 -0.05 0.01 0.28 -0.04 1.79 1.99 1turA8 LYS 13 HG2 -0.33 0.16 0.05 -0.04 1.46 1.29 1turA8 LYS 13 HG3 -0.42 -0.11 -0.02 -0.04 1.46 0.87 1turA8 LYS 13 HD2 -0.02 -0.14 0.05 -0.04 1.69 1.53 1turA8 LYS 13 HD3 -0.05 0.15 0.15 -0.04 1.68 1.89 1turA8 LYS 13 HE2 -0.14 0.01 0.06 -0.04 2.99 2.89 1turA8 LYS 13 HE3 -0.41 0.14 0.05 -0.04 2.99 2.73 1turA8 PRO 14 HA -0.00 0.17 0.68 -0.51 4.44 4.78 1turA8 PRO 14 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.23 1turA8 PRO 14 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1turA8 PRO 14 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1turA8 PRO 14 HG3 -0.03 0.09 -0.00 -0.04 2.03 2.05 1turA8 PRO 14 HD2 -0.04 0.07 0.29 -0.04 3.68 3.96 1turA8 PRO 14 HD3 -0.06 0.21 0.22 -0.04 3.65 3.98 1turA8 ALA 15 H -0.01 0.22 0.13 -0.55 8.40 8.20 1turA8 ALA 15 HA 0.02 0.14 0.59 -0.75 4.34 4.33 1turA8 ALA 15 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1turA8 CYS 16 H 0.03 0.25 0.13 -0.55 8.50 8.36 1turA8 CYS 16 HA 0.05 0.14 0.85 -0.75 4.58 4.86 1turA8 CYS 16 HB2 0.05 0.06 -0.12 -0.04 2.97 2.92 1turA8 CYS 16 HB3 0.07 -0.08 0.04 -0.04 2.97 2.96 1turA8 THR 17 H 0.05 0.06 0.17 -0.55 8.28 8.01 1turA8 THR 17 HA 0.03 0.12 0.63 -0.75 4.39 4.42 1turA8 THR 17 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 1turA8 THR 17 HG23 0.03 0.03 0.05 -0.04 1.22 1.30 1turA8 LEU 18 H 0.04 0.16 0.19 -0.55 8.37 8.21 1turA8 LEU 18 HA 0.06 0.19 0.76 -0.75 4.35 4.60 1turA8 LEU 18 HB2 0.04 0.03 0.03 -0.04 1.64 1.69 1turA8 LEU 18 HB3 0.03 0.04 0.00 -0.04 1.64 1.68 1turA8 LEU 18 HG 0.03 -0.09 -0.02 -0.04 1.64 1.53 1turA8 LEU 18 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.68 1turA8 LEU 18 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1turA8 GLU 19 H 0.05 -0.04 0.07 -0.55 8.60 8.14 1turA8 GLU 19 HA 0.08 0.06 0.50 -0.75 4.29 4.17 1turA8 GLU 19 HB2 0.05 0.06 0.13 -0.04 2.09 2.30 1turA8 GLU 19 HB3 0.04 -0.04 0.17 -0.04 1.99 2.12 1turA8 GLU 19 HG2 0.05 0.02 -0.12 -0.04 2.34 2.25 1turA8 GLU 19 HG3 0.04 0.06 -0.01 -0.04 2.34 2.39 1turA8 TYR 20 H 0.17 0.09 0.17 -0.55 8.29 8.18 1turA8 TYR 20 HA 0.02 0.21 0.53 -0.75 4.56 4.57 1turA8 TYR 20 HB2 0.01 0.03 0.10 -0.04 3.06 3.17 1turA8 TYR 20 HB3 0.01 -0.04 0.20 -0.04 2.98 3.11 1turA8 TYR 20 HD2 0.01 -0.00 0.00 -0.04 7.15 7.12 1turA8 TYR 20 HE2 0.00 -0.04 -0.11 -0.04 6.85 6.66 1turA8 ARG 21 H -0.14 0.52 0.15 -0.55 8.46 8.44 1turA8 ARG 21 HA -0.18 0.18 0.86 -0.75 4.34 4.45 1turA8 ARG 21 HB2 -0.06 -0.14 0.22 -0.04 1.90 1.88 1turA8 ARG 21 HB3 -0.03 0.02 0.11 -0.04 1.80 1.85 1turA8 ARG 21 HG2 0.01 0.08 -0.29 -0.04 1.67 1.43 1turA8 ARG 21 HG3 0.00 0.09 -0.36 -0.04 1.67 1.36 1turA8 ARG 21 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.13 1turA8 ARG 21 HD3 0.01 -0.11 0.00 -0.04 3.22 3.08 1turA8 PRO 22 HA -0.34 0.35 0.32 -0.51 4.44 4.26 1turA8 PRO 22 HB2 -0.18 -0.00 -0.49 -0.04 2.28 1.56 1turA8 PRO 22 HB3 -0.61 0.04 -0.09 -0.04 2.02 1.32 1turA8 PRO 22 HG2 -0.16 -0.18 -0.01 -0.04 2.03 1.64 1turA8 PRO 22 HG3 -0.54 0.09 -0.02 -0.04 2.03 1.53 1turA8 PRO 22 HD2 -0.19 0.03 0.12 -0.04 3.68 3.60 1turA8 PRO 22 HD3 -0.43 0.28 0.08 -0.04 3.65 3.54 1turA8 LEU 23 H -0.10 0.36 0.14 -0.55 8.37 8.23 1turA8 LEU 23 HA -0.34 0.25 0.78 -0.75 4.35 4.29 1turA8 LEU 23 HB2 -0.22 -0.02 0.02 -0.04 1.64 1.38 1turA8 LEU 23 HB3 -0.81 0.00 0.04 -0.04 1.64 0.83 1turA8 LEU 23 HG -0.30 0.17 -0.41 -0.04 1.64 1.05 1turA8 LEU 23 HD13 -0.15 -0.00 -0.32 -0.04 0.93 0.42 1turA8 LEU 23 HD23 -0.82 -0.02 -0.03 -0.04 0.89 -0.02 1turA8 CYS 24 H -0.44 0.57 0.20 -0.55 8.50 8.28 1turA8 CYS 24 HA 0.01 0.07 0.95 -0.75 4.58 4.85 1turA8 CYS 24 HB2 -0.29 0.06 -0.06 -0.04 2.97 2.63 1turA8 CYS 24 HB3 -0.48 -0.05 0.02 -0.04 2.97 2.42 1turA8 GLY 25 H 0.15 0.50 0.25 -0.55 8.43 8.79 1turA8 GLY 25 HA2 0.30 0.39 0.85 -0.51 4.01 5.04 1turA8 GLY 25 HA3 0.38 -0.07 0.23 -0.51 4.01 4.04 1turA8 SER 26 H 0.15 0.30 0.31 -0.55 8.46 8.67 1turA8 SER 26 HA 0.08 0.17 0.33 -0.75 4.49 4.31 1turA8 SER 26 HB2 0.07 0.03 0.03 -0.04 3.95 4.04 1turA8 SER 26 HB3 0.06 -0.02 0.20 -0.04 3.93 4.13 1turA8 ASP 27 H 0.11 0.01 0.02 -0.55 8.40 7.99 1turA8 ASP 27 HA 0.05 0.14 0.35 -0.75 4.63 4.41 1turA8 ASP 27 HB2 0.05 0.06 0.10 -0.04 2.71 2.88 1turA8 ASP 27 HB3 0.07 0.02 0.11 -0.04 2.70 2.86 1turA8 ASN 28 H 0.08 0.09 -0.83 -0.55 8.53 7.33 1turA8 ASN 28 HA 0.06 0.09 0.18 -0.75 4.76 4.33 1turA8 ASN 28 HB2 0.04 0.11 -0.17 -0.04 2.88 2.82 1turA8 ASN 28 HB3 0.03 0.10 0.35 -0.04 2.79 3.23 1turA8 ASN 28 HD21 0.04 -0.04 0.06 -0.04 7.03 7.05 1turA8 ASN 28 HD22 0.03 -0.02 0.25 -0.04 7.74 7.97 1turA8 LYS 29 H 0.02 -0.06 -0.19 -0.55 8.42 7.64 1turA8 LYS 29 HA -0.05 0.25 0.86 -0.75 4.32 4.63 1turA8 LYS 29 HB2 -0.16 -0.04 -0.01 -0.04 1.87 1.62 1turA8 LYS 29 HB3 -0.15 -0.04 0.14 -0.04 1.79 1.70 1turA8 LYS 29 HG2 -0.02 0.01 -0.22 -0.04 1.46 1.19 1turA8 LYS 29 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.34 1turA8 LYS 29 HD2 -0.02 0.21 -0.34 -0.04 1.69 1.50 1turA8 LYS 29 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.54 1turA8 LYS 29 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1turA8 LYS 29 HE3 -0.06 -0.09 0.08 -0.04 2.99 2.88 1turA8 THR 30 H -0.16 0.18 0.13 -0.55 8.28 7.88 1turA8 THR 30 HA -0.09 0.17 0.85 -0.75 4.39 4.56 1turA8 THR 30 HB 0.01 0.03 -0.25 -0.04 4.32 4.07 1turA8 THR 30 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1turA8 TYR 31 H 0.03 0.37 0.18 -0.55 8.29 8.33 1turA8 TYR 31 HA 0.06 0.14 0.85 -0.75 4.56 4.86 1turA8 TYR 31 HB2 0.08 0.22 0.08 -0.04 3.06 3.40 1turA8 TYR 31 HB3 0.08 -0.20 -0.20 -0.04 2.98 2.62 1turA8 TYR 31 HD2 0.12 0.08 -0.23 -0.04 7.15 7.07 1turA8 TYR 31 HE2 0.07 -0.05 -0.11 -0.04 6.85 6.72 1turA8 GLY 32 H 0.16 0.19 0.11 -0.55 8.43 8.35 1turA8 GLY 32 HA2 0.28 0.08 0.05 -0.51 4.01 3.91 1turA8 GLY 32 HA3 0.15 0.05 0.38 -0.51 4.01 4.09 1turA8 ASN 33 H 0.10 -0.10 -0.03 -0.55 8.53 7.96 1turA8 ASN 33 HA -0.06 0.56 0.54 -0.75 4.76 5.05 1turA8 ASN 33 HB2 -0.00 -0.05 0.20 -0.04 2.88 2.99 1turA8 ASN 33 HB3 0.02 0.31 -0.33 -0.04 2.79 2.76 1turA8 ASN 33 HD21 0.05 0.14 -0.12 -0.04 7.03 7.06 1turA8 ASN 33 HD22 0.06 0.08 0.02 -0.04 7.74 7.86 1turA8 LYS 34 H -0.02 0.27 0.17 -0.55 8.42 8.29 1turA8 LYS 34 HA -0.06 0.14 0.64 -0.75 4.32 4.29 1turA8 LYS 34 HB2 -0.11 0.07 0.19 -0.04 1.87 1.98 1turA8 LYS 34 HB3 -0.13 0.08 0.15 -0.04 1.79 1.85 1turA8 LYS 34 HG2 0.00 0.08 0.11 -0.04 1.46 1.61 1turA8 LYS 34 HG3 0.01 -0.17 0.22 -0.04 1.46 1.48 1turA8 LYS 34 HD2 0.08 0.03 0.04 -0.04 1.69 1.81 1turA8 LYS 34 HD3 0.10 -0.02 -0.08 -0.04 1.68 1.63 1turA8 LYS 34 HE2 0.03 0.05 0.02 -0.04 2.99 3.06 1turA8 LYS 34 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.01 1turA8 CYS 35 H 0.03 0.09 -0.03 -0.55 8.50 8.04 1turA8 CYS 35 HA 0.17 0.17 0.27 -0.75 4.58 4.44 1turA8 CYS 35 HB2 0.13 -0.01 0.12 -0.04 2.97 3.18 1turA8 CYS 35 HB3 0.09 -0.01 -0.01 -0.04 2.97 2.99 1turA8 ASN 36 H 0.06 0.00 -0.20 -0.55 8.53 7.84 1turA8 ASN 36 HA 0.04 0.19 0.48 -0.75 4.76 4.72 1turA8 ASN 36 HB2 0.14 -0.27 0.18 -0.04 2.88 2.89 1turA8 ASN 36 HB3 0.19 0.09 0.13 -0.04 2.79 3.15 1turA8 ASN 36 HD21 0.08 -0.16 0.01 -0.04 7.03 6.93 1turA8 ASN 36 HD22 0.07 0.14 -0.06 -0.04 7.74 7.85 1turA8 PHE 37 H 0.06 0.41 -0.27 -0.55 8.34 7.98 1turA8 PHE 37 HA -1.10 0.08 0.34 -0.75 4.62 3.19 1turA8 PHE 37 HB2 -0.18 0.08 0.03 -0.04 3.15 3.05 1turA8 PHE 37 HB3 -0.28 -0.01 0.12 -0.04 3.06 2.84 1turA8 PHE 37 HD2 -0.41 0.02 -0.22 -0.04 7.28 6.62 1turA8 PHE 37 HE2 -0.18 0.02 -0.30 -0.04 7.38 6.88 1turA8 PHE 37 HZ -0.15 -0.13 -0.34 -0.04 7.32 6.66 1turA8 CYS 38 H -0.28 0.50 -0.19 -0.55 8.50 7.98 1turA8 CYS 38 HA -0.70 0.04 0.17 -0.75 4.58 3.34 1turA8 CYS 38 HB2 -1.15 0.16 0.21 -0.04 2.97 2.15 1turA8 CYS 38 HB3 -0.85 -0.06 0.13 -0.04 2.97 2.15 1turA8 ASN 39 H -0.21 0.38 -0.39 -0.55 8.53 7.76 1turA8 ASN 39 HA -0.01 0.02 0.52 -0.75 4.76 4.53 1turA8 ASN 39 HB2 -0.03 0.04 0.08 -0.04 2.88 2.93 1turA8 ASN 39 HB3 -0.00 0.01 -0.07 -0.04 2.79 2.69 1turA8 ASN 39 HD21 0.06 -0.04 -0.10 -0.04 7.03 6.91 1turA8 ASN 39 HD22 0.10 -0.11 -0.11 -0.04 7.74 7.59 1turA8 ALA 40 H -0.31 0.41 -0.26 -0.55 8.40 7.70 1turA8 ALA 40 HA -0.10 0.07 0.55 -0.75 4.34 4.11 1turA8 ALA 40 HB3 -0.23 0.04 0.13 -0.04 1.41 1.31 1turA8 VAL 41 H -0.53 0.37 -0.37 -0.55 8.24 7.16 1turA8 VAL 41 HA -0.28 0.04 0.53 -0.75 4.13 3.66 1turA8 VAL 41 HB -0.51 0.04 0.08 -0.04 2.12 1.70 1turA8 VAL 41 HG13 -0.21 -0.01 -0.08 -0.04 0.97 0.62 1turA8 VAL 41 HG23 -1.19 -0.00 -0.27 -0.04 0.95 -0.55 1turA8 VAL 42 H -0.20 0.62 0.12 -0.55 8.24 8.23 1turA8 VAL 42 HA -0.07 -0.00 0.42 -0.75 4.13 3.72 1turA8 VAL 42 HB -0.03 0.03 0.13 -0.04 2.12 2.20 1turA8 VAL 42 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.83 1turA8 VAL 42 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 1turA8 GLU 43 H -0.09 0.28 -0.50 -0.55 8.60 7.74 1turA8 GLU 43 HA -0.03 0.10 0.56 -0.75 4.29 4.16 1turA8 GLU 43 HB2 -0.03 -0.00 0.10 -0.04 2.09 2.12 1turA8 GLU 43 HB3 -0.06 0.09 0.17 -0.04 1.99 2.14 1turA8 GLU 43 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.20 1turA8 GLU 43 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.29 1turA8 SER 44 H -0.09 0.15 -0.40 -0.55 8.46 7.57 1turA8 SER 44 HA -0.03 0.01 0.17 -0.75 4.49 3.88 1turA8 SER 44 HB2 -0.07 0.17 0.26 -0.04 3.95 4.27 1turA8 SER 44 HB3 -0.11 0.04 0.35 -0.04 3.93 4.17 1turA8 ASN 45 H -0.05 0.24 -0.72 -0.55 8.53 7.45 1turA8 ASN 45 HA -0.03 0.05 0.20 -0.75 4.76 4.23 1turA8 ASN 45 HB2 -0.02 0.10 -0.20 -0.04 2.88 2.72 1turA8 ASN 45 HB3 -0.02 0.06 0.32 -0.04 2.79 3.12 1turA8 ASN 45 HD21 -0.02 0.08 0.02 -0.04 7.03 7.07 1turA8 ASN 45 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.65 1turA8 GLY 46 H -0.06 0.26 0.00 -0.55 8.43 8.09 1turA8 GLY 46 HA2 -0.05 0.01 0.15 -0.51 4.01 3.61 1turA8 GLY 46 HA3 -0.03 0.06 0.33 -0.51 4.01 3.86 1turA8 THR 47 H -0.04 -0.04 -0.35 -0.55 8.28 7.30 1turA8 THR 47 HA -0.01 0.19 0.75 -0.75 4.39 4.57 1turA8 THR 47 HB -0.01 0.15 -0.29 -0.04 4.32 4.13 1turA8 THR 47 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.16 1turA8 LEU 48 H -0.05 -0.05 0.07 -0.55 8.37 7.80 1turA8 LEU 48 HA 0.01 0.08 0.70 -0.75 4.35 4.39 1turA8 LEU 48 HB2 -0.02 0.04 0.03 -0.04 1.64 1.65 1turA8 LEU 48 HB3 -0.11 0.03 0.14 -0.04 1.64 1.66 1turA8 LEU 48 HG -0.15 0.03 -0.28 -0.04 1.64 1.20 1turA8 LEU 48 HD13 0.14 -0.01 0.07 -0.04 0.93 1.08 1turA8 LEU 48 HD23 -0.19 0.02 -0.30 -0.04 0.89 0.37 1turA8 THR 49 H 0.07 0.06 0.24 -0.55 8.28 8.10 1turA8 THR 49 HA 0.14 0.15 0.65 -0.75 4.39 4.57 1turA8 THR 49 HB 0.07 0.03 0.05 -0.04 4.32 4.43 1turA8 THR 49 HG23 0.02 0.06 -0.45 -0.04 1.22 0.81 1turA8 LEU 50 H 0.17 0.17 0.08 -0.55 8.37 8.24 1turA8 LEU 50 HA -0.02 0.31 0.96 -0.75 4.35 4.85 1turA8 LEU 50 HB2 -1.15 0.11 -0.03 -0.04 1.64 0.53 1turA8 LEU 50 HB3 -0.08 -0.06 0.03 -0.04 1.64 1.49 1turA8 LEU 50 HG -0.24 0.00 -0.29 -0.04 1.64 1.07 1turA8 LEU 50 HD13 -0.89 -0.03 -0.15 -0.04 0.93 -0.17 1turA8 LEU 50 HD23 -0.04 -0.03 -0.16 -0.04 0.89 0.61 1turA8 SER 51 H -0.02 0.21 0.05 -0.55 8.46 8.14 1turA8 SER 51 HA 0.08 0.15 0.73 -0.75 4.49 4.70 1turA8 SER 51 HB2 0.11 0.00 -0.04 -0.04 3.95 3.98 1turA8 SER 51 HB3 0.29 0.01 0.03 -0.04 3.93 4.23 1turA8 HIS 52 H -0.15 0.12 0.07 -0.55 8.41 7.90 1turA8 HIS 52 HA 0.08 0.04 0.57 -0.75 4.63 4.57 1turA8 HIS 52 HB2 0.05 -0.01 -0.14 -0.04 3.26 3.12 1turA8 HIS 52 HB3 0.02 0.13 -0.28 -0.04 3.20 3.03 1turA8 HIS 52 HD2 0.00 -0.20 -0.23 -0.04 6.97 6.50 1turA8 HIS 52 HE1 0.00 0.19 -0.46 -0.04 7.75 7.44 1turA8 PHE 53 H 0.43 0.09 0.09 -0.55 8.34 8.41 1turA8 PHE 53 HA -0.26 0.01 0.50 -0.75 4.62 4.12 1turA8 PHE 53 HB2 -0.06 0.02 0.08 -0.04 3.15 3.15 1turA8 PHE 53 HB3 -0.11 -0.07 0.21 -0.04 3.06 3.05 1turA8 PHE 53 HD2 -0.10 -0.04 0.05 -0.04 7.28 7.15 1turA8 PHE 53 HE2 -0.06 -0.03 -0.03 -0.04 7.38 7.22 1turA8 PHE 53 HZ -0.05 0.01 -0.06 -0.04 7.32 7.19 1turA8 GLY 54 H 0.06 0.06 0.20 -0.55 8.43 8.21 1turA8 GLY 54 HA2 -0.04 -0.05 0.38 -0.51 4.01 3.80 1turA8 GLY 54 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 1turA8 LYS 55 H 0.01 0.05 0.10 -0.55 8.42 8.03 1turA8 LYS 55 HA -0.04 0.03 0.28 -0.75 4.32 3.84 1turA8 LYS 55 HB2 0.09 -0.00 -0.06 -0.04 1.87 1.86 1turA8 LYS 55 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.75 1turA8 LYS 55 HG2 0.08 0.04 -0.17 -0.04 1.46 1.37 1turA8 LYS 55 HG3 0.09 0.03 -0.10 -0.04 1.46 1.45 1turA8 LYS 55 HD2 0.08 -0.01 0.03 -0.04 1.69 1.75 1turA8 LYS 55 HD3 0.05 -0.05 0.09 -0.04 1.68 1.73 1turA8 LYS 55 HE2 0.07 -0.01 0.01 -0.04 2.99 3.03 1turA8 LYS 55 HE3 0.06 0.01 -0.00 -0.04 2.99 3.01 1turA8 CYS 56 H 0.04 0.03 -0.04 -0.55 8.50 7.98 1turA8 CYS 56 HA 0.26 0.13 -0.19 -0.75 4.58 4.03 1turA8 CYS 56 HB2 0.05 -0.02 0.00 -0.04 2.97 2.96 1turA8 CYS 56 HB3 0.08 0.09 -0.02 -0.04 2.97 3.08