============================================================================= 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. HIS 4 0.900 -1.325 17.281 -5.800 -99.200 -91.000 PHE 5 1.000 -2.518 11.408 -5.912 -99.200 -91.000 TYR 12 0.840 -1.908 5.587 12.163 -99.200 -91.000 HIS 14 0.900 -0.756 -1.854 12.857 -99.200 -91.000 TYR 15 0.840 -3.755 -0.227 5.460 -99.200 -91.000 PHE 23 1.000 -6.942 7.717 3.645 -99.200 -91.000 TYR 38 0.840 -0.514 -9.191 -2.005 -99.200 -91.000 PHE 49 1.000 11.090 -17.813 -7.016 -99.200 -91.000 TYR 50 0.840 13.165 -11.245 -1.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioxA31 ARG 1 HA 0.03 -0.01 0.17 -0.75 4.34 3.77 1ioxA31 ARG 1 HB2 0.02 -0.05 0.10 -0.04 1.90 1.92 1ioxA31 ARG 1 HB3 0.02 -0.01 0.00 -0.04 1.80 1.78 1ioxA31 ARG 1 HG2 0.01 0.00 0.03 -0.04 1.67 1.68 1ioxA31 ARG 1 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1ioxA31 ARG 1 HD2 0.02 0.05 -0.03 -0.04 3.22 3.22 1ioxA31 ARG 1 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 1ioxA31 LYS 2 H 0.03 0.04 0.02 -0.55 8.42 7.95 1ioxA31 LYS 2 HA 0.03 -0.09 0.37 -0.75 4.32 3.88 1ioxA31 LYS 2 HB2 0.03 0.01 -0.49 -0.04 1.87 1.39 1ioxA31 LYS 2 HB3 0.06 0.13 0.23 -0.04 1.79 2.17 1ioxA31 LYS 2 HG2 0.04 -0.08 -0.02 -0.04 1.46 1.35 1ioxA31 LYS 2 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 1ioxA31 LYS 2 HD2 0.03 0.05 -0.06 -0.04 1.69 1.67 1ioxA31 LYS 2 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1ioxA31 LYS 2 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1ioxA31 LYS 2 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1ioxA31 GLY 3 H 0.04 0.10 -0.04 -0.55 8.43 7.98 1ioxA31 GLY 3 HA2 0.21 0.15 0.49 -0.51 4.01 4.35 1ioxA31 GLY 3 HA3 0.09 0.05 0.29 -0.51 4.01 3.92 1ioxA31 HIS 4 H -0.17 0.20 -0.03 -0.55 8.41 7.86 1ioxA31 HIS 4 HA -0.29 0.15 0.61 -0.75 4.63 4.34 1ioxA31 HIS 4 HB2 -0.34 -0.04 0.11 -0.04 3.26 2.96 1ioxA31 HIS 4 HB3 -1.00 0.02 0.20 -0.04 3.20 2.37 1ioxA31 HIS 4 HD2 -0.13 -0.01 0.02 -0.04 6.97 6.80 1ioxA31 HIS 4 HE1 -0.10 -0.01 0.02 -0.04 7.75 7.62 1ioxA31 PHE 5 H -0.09 0.45 -0.47 -0.55 8.34 7.68 1ioxA31 PHE 5 HA -0.02 0.08 0.64 -0.75 4.62 4.57 1ioxA31 PHE 5 HB2 0.02 0.02 -0.20 -0.04 3.15 2.95 1ioxA31 PHE 5 HB3 0.04 -0.04 -0.04 -0.04 3.06 2.98 1ioxA31 PHE 5 HD2 0.05 -0.07 -0.11 -0.04 7.28 7.11 1ioxA31 PHE 5 HE2 0.06 -0.00 -0.06 -0.04 7.38 7.34 1ioxA31 PHE 5 HZ 0.05 0.01 -0.04 -0.04 7.32 7.29 1ioxA31 SER 6 H 0.24 0.23 0.01 -0.55 8.46 8.39 1ioxA31 SER 6 HA 0.06 0.13 0.83 -0.75 4.49 4.76 1ioxA31 SER 6 HB2 0.08 0.09 0.14 -0.04 3.95 4.22 1ioxA31 SER 6 HB3 0.02 0.04 0.04 -0.04 3.93 3.98 1ioxA31 ARG 7 H 0.06 0.14 0.09 -0.55 8.46 8.20 1ioxA31 ARG 7 HA 0.08 0.08 0.62 -0.75 4.34 4.37 1ioxA31 ARG 7 HB2 0.05 -0.05 0.11 -0.04 1.90 1.97 1ioxA31 ARG 7 HB3 0.04 0.07 -0.07 -0.04 1.80 1.81 1ioxA31 ARG 7 HG2 0.04 0.03 -0.06 -0.04 1.67 1.63 1ioxA31 ARG 7 HG3 0.05 -0.00 -0.09 -0.04 1.67 1.58 1ioxA31 ARG 7 HD2 0.05 -0.00 -0.09 -0.04 3.22 3.13 1ioxA31 ARG 7 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.17 1ioxA31 CYS 8 H 0.11 0.47 0.34 -0.55 8.50 8.88 1ioxA31 CYS 8 HA 0.08 0.04 0.46 -0.75 4.58 4.41 1ioxA31 CYS 8 HB2 0.22 0.18 0.30 -0.04 2.97 3.63 1ioxA31 CYS 8 HB3 0.17 0.02 -0.00 -0.04 2.97 3.12 1ioxA31 PRO 9 HA 0.02 0.13 0.46 -0.51 4.44 4.54 1ioxA31 PRO 9 HB2 0.04 -0.16 0.06 -0.04 2.28 2.18 1ioxA31 PRO 9 HB3 0.04 0.10 0.13 -0.04 2.02 2.25 1ioxA31 PRO 9 HG2 0.24 -0.06 -0.00 -0.04 2.03 2.17 1ioxA31 PRO 9 HG3 0.12 0.09 0.06 -0.04 2.03 2.26 1ioxA31 PRO 9 HD2 0.09 0.08 0.19 -0.04 3.68 4.00 1ioxA31 PRO 9 HD3 0.04 0.25 0.23 -0.04 3.65 4.13 1ioxA31 LYS 10 H -0.02 0.17 0.19 -0.55 8.42 8.21 1ioxA31 LYS 10 HA -0.08 0.21 0.50 -0.75 4.32 4.20 1ioxA31 LYS 10 HB2 -0.04 0.06 0.17 -0.04 1.87 2.02 1ioxA31 LYS 10 HB3 -0.04 -0.06 0.15 -0.04 1.79 1.79 1ioxA31 LYS 10 HG2 -0.07 0.01 0.03 -0.04 1.46 1.39 1ioxA31 LYS 10 HG3 -0.04 0.07 0.07 -0.04 1.46 1.52 1ioxA31 LYS 10 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.51 1ioxA31 LYS 10 HD3 -0.04 0.01 -0.11 -0.04 1.68 1.50 1ioxA31 LYS 10 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1ioxA31 LYS 10 HE3 -0.02 0.04 0.02 -0.04 2.99 2.98 1ioxA31 GLN 11 H -0.07 0.05 -0.15 -0.55 8.47 7.75 1ioxA31 GLN 11 HA -0.22 0.10 0.35 -0.75 4.36 3.83 1ioxA31 GLN 11 HB2 -0.10 -0.04 0.02 -0.04 2.15 1.99 1ioxA31 GLN 11 HB3 -0.28 0.05 0.05 -0.04 2.02 1.79 1ioxA31 GLN 11 HG2 -0.10 0.03 0.02 -0.04 2.40 2.31 1ioxA31 GLN 11 HG3 -0.06 -0.04 0.05 -0.04 2.39 2.30 1ioxA31 GLN 11 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1ioxA31 GLN 11 HE22 -0.04 0.01 0.01 -0.04 7.69 7.62 1ioxA31 TYR 12 H -0.08 0.21 -0.90 -0.55 8.29 6.97 1ioxA31 TYR 12 HA -0.25 0.18 0.82 -0.75 4.56 4.56 1ioxA31 TYR 12 HB2 -0.07 -0.03 -0.04 -0.04 3.06 2.88 1ioxA31 TYR 12 HB3 -0.00 -0.01 0.06 -0.04 2.98 2.98 1ioxA31 TYR 12 HD2 -0.03 -0.04 -0.01 -0.04 7.15 7.03 1ioxA31 TYR 12 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1ioxA31 LYS 13 H -0.24 0.26 -0.16 -0.55 8.42 7.72 1ioxA31 LYS 13 HA -0.90 0.04 0.63 -0.75 4.32 3.33 1ioxA31 LYS 13 HB2 -0.16 -0.05 0.27 -0.04 1.87 1.89 1ioxA31 LYS 13 HB3 -0.21 0.19 0.35 -0.04 1.79 2.07 1ioxA31 LYS 13 HG2 -0.16 0.04 0.13 -0.04 1.46 1.43 1ioxA31 LYS 13 HG3 -0.07 -0.08 -0.07 -0.04 1.46 1.20 1ioxA31 LYS 13 HD2 0.02 -0.14 0.08 -0.04 1.69 1.61 1ioxA31 LYS 13 HD3 -0.03 -0.05 -0.34 -0.04 1.68 1.22 1ioxA31 LYS 13 HE2 -0.08 0.17 0.21 -0.04 2.99 3.25 1ioxA31 LYS 13 HE3 -0.02 0.06 0.05 -0.04 2.99 3.04 1ioxA31 HIS 14 H -0.31 0.41 -0.44 -0.55 8.41 7.52 1ioxA31 HIS 14 HA -0.12 0.16 0.47 -0.75 4.63 4.39 1ioxA31 HIS 14 HB2 -0.01 0.03 0.00 -0.04 3.26 3.24 1ioxA31 HIS 14 HB3 -0.01 -0.01 0.00 -0.04 3.20 3.14 1ioxA31 HIS 14 HD2 -0.08 0.06 -0.14 -0.04 6.97 6.76 1ioxA31 HIS 14 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.59 1ioxA31 TYR 15 H -0.74 0.11 -0.19 -0.55 8.29 6.91 1ioxA31 TYR 15 HA 0.08 0.13 0.57 -0.75 4.56 4.58 1ioxA31 TYR 15 HB2 0.05 0.01 0.07 -0.04 3.06 3.15 1ioxA31 TYR 15 HB3 0.08 -0.01 0.03 -0.04 2.98 3.03 1ioxA31 TYR 15 HD2 0.07 0.01 -0.35 -0.04 7.15 6.84 1ioxA31 TYR 15 HE2 0.06 0.01 -0.05 -0.04 6.85 6.83 1ioxA31 CYS 16 H -0.27 0.18 -0.76 -0.55 8.50 7.10 1ioxA31 CYS 16 HA 0.11 0.11 0.36 -0.75 4.58 4.41 1ioxA31 CYS 16 HB2 0.23 -0.11 -0.25 -0.04 2.97 2.81 1ioxA31 CYS 16 HB3 0.09 0.03 -0.17 -0.04 2.97 2.87 1ioxA31 ILE 17 H 0.05 0.52 0.08 -0.55 8.25 8.35 1ioxA31 ILE 17 HA -0.01 0.10 0.52 -0.75 4.18 4.04 1ioxA31 ILE 17 HB 0.05 0.28 0.22 -0.04 1.89 2.39 1ioxA31 ILE 17 HG12 0.04 0.09 0.01 -0.04 1.49 1.59 1ioxA31 ILE 17 HG13 0.03 -0.10 -0.05 -0.04 1.21 1.05 1ioxA31 ILE 17 HG23 0.01 -0.03 0.01 -0.04 0.93 0.89 1ioxA31 ILE 17 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1ioxA31 LYS 18 H 0.06 0.47 0.16 -0.55 8.42 8.55 1ioxA31 LYS 18 HA -0.01 0.13 0.62 -0.75 4.32 4.31 1ioxA31 LYS 18 HB2 0.02 -0.07 0.17 -0.04 1.87 1.94 1ioxA31 LYS 18 HB3 0.03 0.05 0.10 -0.04 1.79 1.93 1ioxA31 LYS 18 HG2 0.15 0.15 0.16 -0.04 1.46 1.87 1ioxA31 LYS 18 HG3 0.12 -0.17 0.13 -0.04 1.46 1.49 1ioxA31 LYS 18 HD2 0.09 0.05 -0.23 -0.04 1.69 1.56 1ioxA31 LYS 18 HD3 0.21 -0.03 -0.22 -0.04 1.68 1.60 1ioxA31 LYS 18 HE2 0.13 0.02 0.16 -0.04 2.99 3.26 1ioxA31 LYS 18 HE3 0.16 -0.10 0.04 -0.04 2.99 3.05 1ioxA31 GLY 19 H -0.02 0.61 -0.70 -0.55 8.43 7.78 1ioxA31 GLY 19 HA2 -0.10 0.00 0.76 -0.51 4.01 4.16 1ioxA31 GLY 19 HA3 -0.08 -0.06 0.05 -0.51 4.01 3.41 1ioxA31 ARG 20 H -0.04 0.29 0.20 -0.55 8.46 8.36 1ioxA31 ARG 20 HA 0.03 0.17 0.80 -0.75 4.34 4.59 1ioxA31 ARG 20 HB2 -0.01 -0.00 0.16 -0.04 1.90 2.01 1ioxA31 ARG 20 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.74 1ioxA31 ARG 20 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 1ioxA31 ARG 20 HG3 -0.01 0.04 -0.24 -0.04 1.67 1.42 1ioxA31 ARG 20 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1ioxA31 ARG 20 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1ioxA31 CYS 21 H 0.13 0.24 0.19 -0.55 8.50 8.50 1ioxA31 CYS 21 HA 0.01 0.08 1.08 -0.75 4.58 5.01 1ioxA31 CYS 21 HB2 0.20 -0.05 -0.07 -0.04 2.97 3.01 1ioxA31 CYS 21 HB3 0.35 -0.02 0.13 -0.04 2.97 3.38 1ioxA31 ARG 22 H -0.04 0.39 0.27 -0.55 8.46 8.53 1ioxA31 ARG 22 HA 0.05 0.07 0.71 -0.75 4.34 4.41 1ioxA31 ARG 22 HB2 -0.05 0.02 0.07 -0.04 1.90 1.89 1ioxA31 ARG 22 HB3 -0.13 0.01 0.20 -0.04 1.80 1.83 1ioxA31 ARG 22 HG2 -0.18 -0.02 -0.13 -0.04 1.67 1.29 1ioxA31 ARG 22 HG3 0.06 0.01 -0.18 -0.04 1.67 1.52 1ioxA31 ARG 22 HD2 0.10 -0.04 -0.16 -0.04 3.22 3.08 1ioxA31 ARG 22 HD3 0.02 0.01 -0.12 -0.04 3.22 3.08 1ioxA31 PHE 23 H 0.19 0.48 0.28 -0.55 8.34 8.74 1ioxA31 PHE 23 HA -0.04 0.06 0.72 -0.75 4.62 4.61 1ioxA31 PHE 23 HB2 -0.00 0.02 0.05 -0.04 3.15 3.17 1ioxA31 PHE 23 HB3 -0.00 -0.01 0.15 -0.04 3.06 3.16 1ioxA31 PHE 23 HD2 -0.02 0.00 -0.37 -0.04 7.28 6.84 1ioxA31 PHE 23 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.22 1ioxA31 PHE 23 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 1ioxA31 VAL 24 H -0.06 0.56 0.08 -0.55 8.24 8.27 1ioxA31 VAL 24 HA 0.29 -0.06 0.56 -0.75 4.13 4.16 1ioxA31 VAL 24 HB 0.02 0.22 0.28 -0.04 2.12 2.59 1ioxA31 VAL 24 HG13 0.29 -0.03 -0.02 -0.04 0.97 1.18 1ioxA31 VAL 24 HG23 -0.25 0.05 0.03 -0.04 0.95 0.74 1ioxA31 VAL 25 H 0.19 0.14 0.15 -0.55 8.24 8.17 1ioxA31 VAL 25 HA 0.16 0.12 0.36 -0.75 4.13 4.02 1ioxA31 VAL 25 HB 0.05 -0.12 0.15 -0.04 2.12 2.17 1ioxA31 VAL 25 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1ioxA31 VAL 25 HG23 0.03 0.04 -0.01 -0.04 0.95 0.97 1ioxA31 ALA 26 H 0.09 0.09 0.03 -0.55 8.40 8.06 1ioxA31 ALA 26 HA 0.06 0.04 0.32 -0.75 4.34 4.00 1ioxA31 ALA 26 HB3 0.10 0.01 0.06 -0.04 1.41 1.54 1ioxA31 GLU 27 H 0.14 -0.03 -0.68 -0.55 8.60 7.48 1ioxA31 GLU 27 HA 0.06 0.16 0.81 -0.75 4.29 4.56 1ioxA31 GLU 27 HB2 0.14 -0.10 -0.02 -0.04 2.09 2.07 1ioxA31 GLU 27 HB3 0.06 0.03 0.04 -0.04 1.99 2.08 1ioxA31 GLU 27 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31 1ioxA31 GLU 27 HG3 0.05 0.08 -0.04 -0.04 2.34 2.39 1ioxA31 GLN 28 H 0.05 0.17 -0.05 -0.55 8.47 8.10 1ioxA31 GLN 28 HA 0.10 0.07 0.36 -0.75 4.36 4.13 1ioxA31 GLN 28 HB2 0.03 -0.04 0.18 -0.04 2.15 2.28 1ioxA31 GLN 28 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 1ioxA31 GLN 28 HG2 0.09 0.08 0.09 -0.04 2.40 2.62 1ioxA31 GLN 28 HG3 0.05 -0.04 0.06 -0.04 2.39 2.42 1ioxA31 GLN 28 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1ioxA31 GLN 28 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 1ioxA31 THR 29 H -0.04 0.31 0.26 -0.55 8.28 8.26 1ioxA31 THR 29 HA -0.15 0.12 0.72 -0.75 4.39 4.33 1ioxA31 THR 29 HB -0.08 -0.02 0.23 -0.04 4.32 4.41 1ioxA31 THR 29 HG23 -0.14 -0.04 0.00 -0.04 1.22 1.01 1ioxA31 PRO 30 HA -0.85 0.05 0.59 -0.51 4.44 3.72 1ioxA31 PRO 30 HB2 -0.60 0.02 0.04 -0.04 2.28 1.70 1ioxA31 PRO 30 HB3 -2.23 -0.00 0.04 -0.04 2.02 -0.21 1ioxA31 PRO 30 HG2 -0.32 0.03 0.12 -0.04 2.03 1.82 1ioxA31 PRO 30 HG3 -0.41 0.03 0.03 -0.04 2.03 1.64 1ioxA31 PRO 30 HD2 -0.24 0.14 0.08 -0.04 3.68 3.61 1ioxA31 PRO 30 HD3 -0.33 0.10 -0.11 -0.04 3.65 3.28 1ioxA31 SER 31 H -0.25 0.60 0.30 -0.55 8.46 8.56 1ioxA31 SER 31 HA -0.17 0.15 0.87 -0.75 4.49 4.58 1ioxA31 SER 31 HB2 -0.12 -0.01 -0.04 -0.04 3.95 3.73 1ioxA31 SER 31 HB3 -0.14 0.01 -0.04 -0.04 3.93 3.72 1ioxA31 CYS 32 H -0.13 0.20 0.11 -0.55 8.50 8.14 1ioxA31 CYS 32 HA -0.03 0.03 0.78 -0.75 4.58 4.60 1ioxA31 CYS 32 HB2 0.02 0.05 -0.19 -0.04 2.97 2.81 1ioxA31 CYS 32 HB3 -0.23 0.00 -0.12 -0.04 2.97 2.58 1ioxA31 VAL 33 H -0.02 0.45 -0.06 -0.55 8.24 8.07 1ioxA31 VAL 33 HA -0.08 0.14 0.90 -0.75 4.13 4.33 1ioxA31 VAL 33 HB -0.05 0.21 0.22 -0.04 2.12 2.46 1ioxA31 VAL 33 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 1ioxA31 VAL 33 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.59 1ioxA31 CYS 34 H -0.24 0.17 0.02 -0.55 8.50 7.91 1ioxA31 CYS 34 HA -0.31 0.04 0.72 -0.75 4.58 4.28 1ioxA31 CYS 34 HB2 -1.75 0.03 -0.09 -0.04 2.97 1.13 1ioxA31 CYS 34 HB3 -1.59 0.02 -0.08 -0.04 2.97 1.28 1ioxA31 ASP 35 H -0.29 0.52 0.26 -0.55 8.40 8.35 1ioxA31 ASP 35 HA -0.08 -0.03 0.35 -0.75 4.63 4.12 1ioxA31 ASP 35 HB2 -0.02 0.18 0.19 -0.04 2.71 3.02 1ioxA31 ASP 35 HB3 0.05 -0.10 -0.15 -0.04 2.70 2.46 1ioxA31 GLU 36 H -0.02 0.11 0.19 -0.55 8.60 8.34 1ioxA31 GLU 36 HA 0.07 0.09 0.39 -0.75 4.29 4.09 1ioxA31 GLU 36 HB2 0.03 -0.08 0.16 -0.04 2.09 2.16 1ioxA31 GLU 36 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 1ioxA31 GLU 36 HG2 0.01 0.07 0.12 -0.04 2.34 2.49 1ioxA31 GLU 36 HG3 0.00 -0.01 0.10 -0.04 2.34 2.39 1ioxA31 GLY 37 H 0.08 -0.01 -0.41 -0.55 8.43 7.54 1ioxA31 GLY 37 HA2 0.09 0.19 0.62 -0.51 4.01 4.40 1ioxA31 GLY 37 HA3 0.08 -0.05 0.28 -0.51 4.01 3.81 1ioxA31 TYR 38 H 0.40 0.50 -0.56 -0.55 8.29 8.08 1ioxA31 TYR 38 HA 0.00 0.04 0.94 -0.75 4.56 4.78 1ioxA31 TYR 38 HB2 0.01 0.01 0.10 -0.04 3.06 3.13 1ioxA31 TYR 38 HB3 0.01 0.02 -0.05 -0.04 2.98 2.91 1ioxA31 TYR 38 HD2 0.01 0.06 -0.06 -0.04 7.15 7.11 1ioxA31 TYR 38 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.66 1ioxA31 ILE 39 H -0.16 0.60 0.14 -0.55 8.25 8.29 1ioxA31 ILE 39 HA -0.53 0.17 0.73 -0.75 4.18 3.80 1ioxA31 ILE 39 HB -0.12 -0.09 -0.15 -0.04 1.89 1.50 1ioxA31 ILE 39 HG12 -0.13 0.29 -0.46 -0.04 1.49 1.15 1ioxA31 ILE 39 HG13 -0.09 -0.13 -0.84 -0.04 1.21 0.11 1ioxA31 ILE 39 HG23 -0.12 -0.02 -0.00 -0.04 0.93 0.74 1ioxA31 ILE 39 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 1ioxA31 GLY 40 H -0.25 0.20 0.08 -0.55 8.43 7.91 1ioxA31 GLY 40 HA2 -0.07 0.06 0.42 -0.51 4.01 3.91 1ioxA31 GLY 40 HA3 -0.07 0.02 0.98 -0.51 4.01 4.43 1ioxA31 ALA 41 H -0.02 0.19 0.17 -0.55 8.40 8.20 1ioxA31 ALA 41 HA 0.03 0.15 0.46 -0.75 4.34 4.24 1ioxA31 ALA 41 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 1ioxA31 ARG 42 H 0.04 -0.11 -0.32 -0.55 8.46 7.51 1ioxA31 ARG 42 HA 0.10 0.38 0.73 -0.75 4.34 4.79 1ioxA31 ARG 42 HB2 0.04 -0.13 0.00 -0.04 1.90 1.77 1ioxA31 ARG 42 HB3 0.05 0.04 -0.02 -0.04 1.80 1.82 1ioxA31 ARG 42 HG2 0.06 0.02 -0.24 -0.04 1.67 1.47 1ioxA31 ARG 42 HG3 0.03 -0.03 -0.05 -0.04 1.67 1.59 1ioxA31 ARG 42 HD2 0.05 0.02 0.00 -0.04 3.22 3.25 1ioxA31 ARG 42 HD3 0.09 0.06 -0.05 -0.04 3.22 3.28 1ioxA31 CYS 43 H 0.12 0.18 -0.46 -0.55 8.50 7.80 1ioxA31 CYS 43 HA 0.39 0.13 0.16 -0.75 4.58 4.50 1ioxA31 CYS 43 HB2 0.12 -0.07 0.28 -0.04 2.97 3.25 1ioxA31 CYS 43 HB3 0.20 0.01 -0.09 -0.04 2.97 3.05 1ioxA31 GLU 44 H 0.04 -0.07 0.03 -0.55 8.60 8.06 1ioxA31 GLU 44 HA 0.04 0.18 0.76 -0.75 4.29 4.52 1ioxA31 GLU 44 HB2 0.02 -0.11 -0.03 -0.04 2.09 1.93 1ioxA31 GLU 44 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 1ioxA31 GLU 44 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1ioxA31 GLU 44 HG3 0.02 0.06 -0.01 -0.04 2.34 2.36 1ioxA31 ARG 45 H -0.01 0.13 0.26 -0.55 8.46 8.29 1ioxA31 ARG 45 HA -0.00 0.11 0.64 -0.75 4.34 4.33 1ioxA31 ARG 45 HB2 -0.03 -0.08 0.04 -0.04 1.90 1.78 1ioxA31 ARG 45 HB3 -0.07 0.04 -0.00 -0.04 1.80 1.72 1ioxA31 ARG 45 HG2 -0.04 -0.03 -0.06 -0.04 1.67 1.49 1ioxA31 ARG 45 HG3 -0.04 0.08 -0.14 -0.04 1.67 1.53 1ioxA31 ARG 45 HD2 -0.02 0.00 0.14 -0.04 3.22 3.31 1ioxA31 ARG 45 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 1ioxA31 VAL 46 H -0.01 0.19 0.22 -0.55 8.24 8.09 1ioxA31 VAL 46 HA 0.05 0.17 0.98 -0.75 4.13 4.57 1ioxA31 VAL 46 HB 0.06 0.08 -0.09 -0.04 2.12 2.13 1ioxA31 VAL 46 HG13 0.04 0.01 0.10 -0.04 0.97 1.08 1ioxA31 VAL 46 HG23 0.14 -0.04 -0.02 -0.04 0.95 0.99 1ioxA31 ASP 47 H 0.01 0.61 0.17 -0.55 8.40 8.64 1ioxA31 ASP 47 HA -0.18 0.17 0.83 -0.75 4.63 4.70 1ioxA31 ASP 47 HB2 -0.04 -0.04 -0.28 -0.04 2.71 2.31 1ioxA31 ASP 47 HB3 -0.03 -0.00 0.13 -0.04 2.70 2.76 1ioxA31 LEU 48 H -0.15 0.22 -0.07 -0.55 8.37 7.83 1ioxA31 LEU 48 HA -0.10 0.18 0.92 -0.75 4.35 4.59 1ioxA31 LEU 48 HB2 0.25 0.01 0.10 -0.04 1.64 1.96 1ioxA31 LEU 48 HB3 0.21 -0.06 0.04 -0.04 1.64 1.78 1ioxA31 LEU 48 HG 0.04 0.14 -0.62 -0.04 1.64 1.15 1ioxA31 LEU 48 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.90 1ioxA31 LEU 48 HD23 0.09 -0.01 0.04 -0.04 0.89 0.98 1ioxA31 PHE 49 H 0.16 0.18 0.07 -0.55 8.34 8.19 1ioxA31 PHE 49 HA -0.24 0.18 0.57 -0.75 4.62 4.38 1ioxA31 PHE 49 HB2 -0.04 -0.02 0.10 -0.04 3.15 3.15 1ioxA31 PHE 49 HB3 -0.08 0.03 0.17 -0.04 3.06 3.15 1ioxA31 PHE 49 HD2 -0.04 0.01 0.02 -0.04 7.28 7.23 1ioxA31 PHE 49 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 1ioxA31 PHE 49 HZ -0.01 0.01 -0.05 -0.04 7.32 7.22 1ioxA31 TYR 50 H -0.03 0.03 -0.85 -0.55 8.29 6.89 1ioxA31 TYR 50 HA 0.06 0.06 0.12 -0.75 4.56 4.04 1ioxA31 TYR 50 HB2 0.02 0.03 0.03 -0.04 3.06 3.10 1ioxA31 TYR 50 HB3 0.02 -0.03 -0.00 -0.04 2.98 2.93 1ioxA31 TYR 50 HD2 -0.00 -0.04 -0.03 -0.04 7.15 7.03 1ioxA31 TYR 50 HE2 -0.02 -0.02 0.00 -0.04 6.85 6.77