============================================================================= 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 2.758 15.630 -7.608 -99.200 -91.000 PHE 5 1.000 -3.509 10.734 -6.232 -99.200 -91.000 TYR 12 0.840 -2.362 5.782 10.723 -99.200 -91.000 HIS 14 0.900 -1.047 -1.201 12.821 -99.200 -91.000 TYR 15 0.840 -3.645 0.018 5.572 -99.200 -91.000 PHE 23 1.000 -6.593 8.025 3.594 -99.200 -91.000 TYR 38 0.840 -0.268 -9.110 -1.876 -99.200 -91.000 PHE 49 1.000 14.497 -15.300 -3.315 -99.200 -91.000 TYR 50 0.840 12.698 -19.655 -6.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioxA15 ARG 1 HA 0.02 -0.13 0.21 -0.75 4.34 3.68 1ioxA15 ARG 1 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1ioxA15 ARG 1 HB3 0.00 -0.02 -0.12 -0.04 1.80 1.63 1ioxA15 ARG 1 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.61 1ioxA15 ARG 1 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1ioxA15 ARG 1 HD2 0.01 0.00 0.01 -0.04 3.22 3.21 1ioxA15 ARG 1 HD3 0.02 0.01 0.00 -0.04 3.22 3.20 1ioxA15 LYS 2 H -0.00 -0.00 0.07 -0.55 8.42 7.93 1ioxA15 LYS 2 HA -0.04 -0.05 0.30 -0.75 4.32 3.78 1ioxA15 LYS 2 HB2 -0.07 -0.14 0.12 -0.04 1.87 1.74 1ioxA15 LYS 2 HB3 -0.03 -0.04 -0.05 -0.04 1.79 1.63 1ioxA15 LYS 2 HG2 -0.03 -0.05 -0.74 -0.04 1.46 0.60 1ioxA15 LYS 2 HG3 -0.10 0.29 -0.15 -0.04 1.46 1.47 1ioxA15 LYS 2 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.61 1ioxA15 LYS 2 HD3 0.02 -0.09 -0.08 -0.04 1.68 1.50 1ioxA15 LYS 2 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1ioxA15 LYS 2 HE3 -0.00 -0.00 -0.08 -0.04 2.99 2.86 1ioxA15 GLY 3 H -0.20 0.00 0.04 -0.55 8.43 7.72 1ioxA15 GLY 3 HA2 -0.58 0.28 0.78 -0.51 4.01 3.99 1ioxA15 GLY 3 HA3 -0.39 -0.13 0.35 -0.51 4.01 3.32 1ioxA15 HIS 4 H -0.51 0.06 0.11 -0.55 8.41 7.53 1ioxA15 HIS 4 HA -0.21 -0.03 0.38 -0.75 4.63 4.03 1ioxA15 HIS 4 HB2 -0.24 0.07 -0.58 -0.04 3.26 2.47 1ioxA15 HIS 4 HB3 -0.17 0.04 0.27 -0.04 3.20 3.31 1ioxA15 HIS 4 HD2 -0.07 0.01 0.06 -0.04 6.97 6.93 1ioxA15 HIS 4 HE1 -0.04 -0.00 0.00 -0.04 7.75 7.66 1ioxA15 PHE 5 H -0.07 -0.02 -0.03 -0.55 8.34 7.66 1ioxA15 PHE 5 HA 0.06 0.16 0.68 -0.75 4.62 4.76 1ioxA15 PHE 5 HB2 0.04 0.00 0.02 -0.04 3.15 3.17 1ioxA15 PHE 5 HB3 0.06 0.03 -0.00 -0.04 3.06 3.10 1ioxA15 PHE 5 HD2 0.03 -0.06 -0.06 -0.04 7.28 7.15 1ioxA15 PHE 5 HE2 0.00 0.04 -0.04 -0.04 7.38 7.34 1ioxA15 PHE 5 HZ -0.00 0.12 0.02 -0.04 7.32 7.41 1ioxA15 SER 6 H 0.28 0.27 0.12 -0.55 8.46 8.58 1ioxA15 SER 6 HA 0.09 0.13 0.77 -0.75 4.49 4.72 1ioxA15 SER 6 HB2 0.11 -0.03 -0.09 -0.04 3.95 3.89 1ioxA15 SER 6 HB3 0.07 0.01 -0.06 -0.04 3.93 3.90 1ioxA15 ARG 7 H 0.06 0.16 0.15 -0.55 8.46 8.28 1ioxA15 ARG 7 HA 0.09 0.25 1.01 -0.75 4.34 4.93 1ioxA15 ARG 7 HB2 0.06 -0.07 0.06 -0.04 1.90 1.91 1ioxA15 ARG 7 HB3 0.05 0.05 -0.01 -0.04 1.80 1.85 1ioxA15 ARG 7 HG2 0.05 0.01 -0.03 -0.04 1.67 1.65 1ioxA15 ARG 7 HG3 0.06 0.11 -0.03 -0.04 1.67 1.77 1ioxA15 ARG 7 HD2 0.05 -0.01 -0.06 -0.04 3.22 3.15 1ioxA15 ARG 7 HD3 0.04 0.00 -0.11 -0.04 3.22 3.12 1ioxA15 CYS 8 H 0.11 0.50 0.32 -0.55 8.50 8.89 1ioxA15 CYS 8 HA 0.05 0.04 0.45 -0.75 4.58 4.36 1ioxA15 CYS 8 HB2 0.22 0.04 0.23 -0.04 2.97 3.42 1ioxA15 CYS 8 HB3 0.22 0.07 -0.07 -0.04 2.97 3.15 1ioxA15 PRO 9 HA 0.03 0.15 0.47 -0.51 4.44 4.59 1ioxA15 PRO 9 HB2 0.05 -0.15 0.11 -0.04 2.28 2.24 1ioxA15 PRO 9 HB3 0.05 0.11 0.15 -0.04 2.02 2.29 1ioxA15 PRO 9 HG2 0.23 -0.09 0.04 -0.04 2.03 2.16 1ioxA15 PRO 9 HG3 0.13 0.10 0.09 -0.04 2.03 2.31 1ioxA15 PRO 9 HD2 0.11 0.08 0.21 -0.04 3.68 4.04 1ioxA15 PRO 9 HD3 0.04 0.23 0.24 -0.04 3.65 4.11 1ioxA15 LYS 10 H -0.00 0.16 0.19 -0.55 8.42 8.22 1ioxA15 LYS 10 HA -0.07 0.21 0.46 -0.75 4.32 4.17 1ioxA15 LYS 10 HB2 -0.02 0.02 0.18 -0.04 1.87 2.01 1ioxA15 LYS 10 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.77 1ioxA15 LYS 10 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.31 1ioxA15 LYS 10 HG3 -0.07 0.11 0.15 -0.04 1.46 1.61 1ioxA15 LYS 10 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 1ioxA15 LYS 10 HD3 -0.03 0.03 0.04 -0.04 1.68 1.68 1ioxA15 LYS 10 HE2 -0.02 0.03 0.07 -0.04 2.99 3.03 1ioxA15 LYS 10 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1ioxA15 GLN 11 H -0.04 0.04 -0.19 -0.55 8.47 7.74 1ioxA15 GLN 11 HA -0.18 0.11 0.38 -0.75 4.36 3.92 1ioxA15 GLN 11 HB2 -0.04 -0.07 0.10 -0.04 2.15 2.11 1ioxA15 GLN 11 HB3 -0.08 0.05 -0.08 -0.04 2.02 1.86 1ioxA15 GLN 11 HG2 -0.08 0.03 0.06 -0.04 2.40 2.37 1ioxA15 GLN 11 HG3 -0.06 0.01 0.04 -0.04 2.39 2.34 1ioxA15 GLN 11 HE21 -0.02 0.00 0.01 -0.04 6.97 6.92 1ioxA15 GLN 11 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 1ioxA15 TYR 12 H 0.02 0.21 -0.60 -0.55 8.29 7.37 1ioxA15 TYR 12 HA -0.07 0.16 0.73 -0.75 4.56 4.62 1ioxA15 TYR 12 HB2 -0.01 -0.06 0.04 -0.04 3.06 2.99 1ioxA15 TYR 12 HB3 0.07 0.00 0.05 -0.04 2.98 3.06 1ioxA15 TYR 12 HD2 0.08 -0.04 0.04 -0.04 7.15 7.19 1ioxA15 TYR 12 HE2 0.05 -0.00 -0.01 -0.04 6.85 6.85 1ioxA15 LYS 13 H -0.27 0.34 -0.47 -0.55 8.42 7.47 1ioxA15 LYS 13 HA -0.91 0.03 0.59 -0.75 4.32 3.27 1ioxA15 LYS 13 HB2 -0.16 -0.03 0.24 -0.04 1.87 1.87 1ioxA15 LYS 13 HB3 -0.22 0.08 0.33 -0.04 1.79 1.94 1ioxA15 LYS 13 HG2 -0.08 0.30 0.25 -0.04 1.46 1.89 1ioxA15 LYS 13 HG3 -0.18 -0.17 0.09 -0.04 1.46 1.16 1ioxA15 LYS 13 HD2 0.08 -0.25 0.08 -0.04 1.69 1.56 1ioxA15 LYS 13 HD3 -0.01 0.13 -0.23 -0.04 1.68 1.52 1ioxA15 LYS 13 HE2 -0.03 0.02 0.08 -0.04 2.99 3.02 1ioxA15 LYS 13 HE3 0.01 -0.00 0.05 -0.04 2.99 3.01 1ioxA15 HIS 14 H -0.44 0.37 -0.54 -0.55 8.41 7.26 1ioxA15 HIS 14 HA -0.13 0.15 0.47 -0.75 4.63 4.37 1ioxA15 HIS 14 HB2 -0.07 0.02 0.00 -0.04 3.26 3.18 1ioxA15 HIS 14 HB3 -0.03 -0.02 0.00 -0.04 3.20 3.11 1ioxA15 HIS 14 HD2 -0.06 -0.01 -0.03 -0.04 6.97 6.82 1ioxA15 HIS 14 HE1 -0.14 -0.01 0.05 -0.04 7.75 7.61 1ioxA15 TYR 15 H -0.94 0.12 -0.20 -0.55 8.29 6.72 1ioxA15 TYR 15 HA 0.08 0.13 0.56 -0.75 4.56 4.57 1ioxA15 TYR 15 HB2 0.05 0.01 0.03 -0.04 3.06 3.11 1ioxA15 TYR 15 HB3 0.08 -0.01 0.01 -0.04 2.98 3.02 1ioxA15 TYR 15 HD2 0.09 0.01 -0.31 -0.04 7.15 6.90 1ioxA15 TYR 15 HE2 0.10 -0.00 -0.05 -0.04 6.85 6.85 1ioxA15 CYS 16 H -0.22 0.18 -0.79 -0.55 8.50 7.12 1ioxA15 CYS 16 HA 0.11 0.10 0.36 -0.75 4.58 4.39 1ioxA15 CYS 16 HB2 0.29 -0.07 -0.30 -0.04 2.97 2.84 1ioxA15 CYS 16 HB3 0.08 -0.06 -0.25 -0.04 2.97 2.69 1ioxA15 ILE 17 H 0.05 0.43 0.05 -0.55 8.25 8.23 1ioxA15 ILE 17 HA -0.02 0.07 0.43 -0.75 4.18 3.90 1ioxA15 ILE 17 HB 0.05 0.28 0.25 -0.04 1.89 2.43 1ioxA15 ILE 17 HG12 0.02 -0.04 0.05 -0.04 1.49 1.48 1ioxA15 ILE 17 HG13 0.03 0.00 0.06 -0.04 1.21 1.26 1ioxA15 ILE 17 HG23 0.02 -0.01 0.01 -0.04 0.93 0.90 1ioxA15 ILE 17 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.72 1ioxA15 LYS 18 H 0.06 0.52 0.14 -0.55 8.42 8.58 1ioxA15 LYS 18 HA 0.01 0.13 0.67 -0.75 4.32 4.38 1ioxA15 LYS 18 HB2 0.05 -0.07 0.11 -0.04 1.87 1.92 1ioxA15 LYS 18 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 1ioxA15 LYS 18 HG2 0.15 0.09 0.12 -0.04 1.46 1.78 1ioxA15 LYS 18 HG3 0.17 -0.13 0.13 -0.04 1.46 1.59 1ioxA15 LYS 18 HD2 0.09 0.10 -0.34 -0.04 1.69 1.50 1ioxA15 LYS 18 HD3 0.18 -0.05 -0.41 -0.04 1.68 1.37 1ioxA15 LYS 18 HE2 0.10 0.05 -0.18 -0.04 2.99 2.92 1ioxA15 LYS 18 HE3 0.09 -0.06 -0.05 -0.04 2.99 2.94 1ioxA15 GLY 19 H -0.01 0.68 -0.29 -0.55 8.43 8.26 1ioxA15 GLY 19 HA2 -0.11 -0.11 0.68 -0.51 4.01 3.96 1ioxA15 GLY 19 HA3 -0.08 -0.02 0.14 -0.51 4.01 3.53 1ioxA15 ARG 20 H -0.04 0.27 0.21 -0.55 8.46 8.34 1ioxA15 ARG 20 HA 0.05 0.17 0.86 -0.75 4.34 4.66 1ioxA15 ARG 20 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 1ioxA15 ARG 20 HB3 0.02 -0.01 -0.05 -0.04 1.80 1.73 1ioxA15 ARG 20 HG2 0.02 0.06 -0.01 -0.04 1.67 1.70 1ioxA15 ARG 20 HG3 0.00 -0.03 -0.23 -0.04 1.67 1.37 1ioxA15 ARG 20 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1ioxA15 ARG 20 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 1ioxA15 CYS 21 H 0.14 0.21 0.19 -0.55 8.50 8.49 1ioxA15 CYS 21 HA -0.00 -0.04 1.04 -0.75 4.58 4.82 1ioxA15 CYS 21 HB2 0.16 -0.01 -0.06 -0.04 2.97 3.02 1ioxA15 CYS 21 HB3 0.30 -0.04 0.14 -0.04 2.97 3.34 1ioxA15 ARG 22 H -0.06 0.35 0.21 -0.55 8.46 8.41 1ioxA15 ARG 22 HA 0.05 0.18 0.88 -0.75 4.34 4.70 1ioxA15 ARG 22 HB2 -0.10 0.01 0.21 -0.04 1.90 1.98 1ioxA15 ARG 22 HB3 -0.09 -0.03 0.05 -0.04 1.80 1.69 1ioxA15 ARG 22 HG2 0.04 -0.01 -0.09 -0.04 1.67 1.56 1ioxA15 ARG 22 HG3 -0.00 -0.04 -0.24 -0.04 1.67 1.35 1ioxA15 ARG 22 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1ioxA15 ARG 22 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.11 1ioxA15 PHE 23 H 0.17 0.43 0.25 -0.55 8.34 8.64 1ioxA15 PHE 23 HA -0.08 0.07 0.79 -0.75 4.62 4.65 1ioxA15 PHE 23 HB2 -0.05 -0.01 -0.01 -0.04 3.15 3.05 1ioxA15 PHE 23 HB3 -0.03 -0.04 0.06 -0.04 3.06 3.02 1ioxA15 PHE 23 HD2 -0.06 0.01 -0.39 -0.04 7.28 6.80 1ioxA15 PHE 23 HE2 -0.06 0.03 -0.09 -0.04 7.38 7.22 1ioxA15 PHE 23 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 1ioxA15 VAL 24 H -0.11 0.51 0.08 -0.55 8.24 8.18 1ioxA15 VAL 24 HA 0.29 -0.04 0.59 -0.75 4.13 4.22 1ioxA15 VAL 24 HB -0.05 0.17 0.26 -0.04 2.12 2.45 1ioxA15 VAL 24 HG13 0.25 -0.01 -0.06 -0.04 0.97 1.11 1ioxA15 VAL 24 HG23 -0.65 -0.01 0.02 -0.04 0.95 0.26 1ioxA15 VAL 25 H 0.22 0.15 0.11 -0.55 8.24 8.17 1ioxA15 VAL 25 HA 0.15 0.09 0.35 -0.75 4.13 3.98 1ioxA15 VAL 25 HB 0.07 -0.08 0.15 -0.04 2.12 2.22 1ioxA15 VAL 25 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1ioxA15 VAL 25 HG23 0.06 0.02 -0.04 -0.04 0.95 0.94 1ioxA15 ALA 26 H 0.11 0.10 0.02 -0.55 8.40 8.08 1ioxA15 ALA 26 HA 0.05 0.01 0.32 -0.75 4.34 3.97 1ioxA15 ALA 26 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 1ioxA15 GLU 27 H 0.14 0.01 -0.46 -0.55 8.60 7.75 1ioxA15 GLU 27 HA 0.05 0.14 0.74 -0.75 4.29 4.46 1ioxA15 GLU 27 HB2 0.12 0.01 -0.01 -0.04 2.09 2.16 1ioxA15 GLU 27 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 1ioxA15 GLU 27 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.29 1ioxA15 GLU 27 HG3 0.02 0.02 -0.07 -0.04 2.34 2.27 1ioxA15 GLN 28 H 0.05 0.21 -0.03 -0.55 8.47 8.15 1ioxA15 GLN 28 HA 0.10 0.08 0.34 -0.75 4.36 4.13 1ioxA15 GLN 28 HB2 0.04 0.03 0.18 -0.04 2.15 2.36 1ioxA15 GLN 28 HB3 0.01 -0.04 0.19 -0.04 2.02 2.14 1ioxA15 GLN 28 HG2 0.03 -0.05 0.03 -0.04 2.40 2.38 1ioxA15 GLN 28 HG3 0.05 0.01 -0.04 -0.04 2.39 2.37 1ioxA15 GLN 28 HE21 0.04 -0.02 0.05 -0.04 6.97 7.00 1ioxA15 GLN 28 HE22 0.05 -0.03 0.02 -0.04 7.69 7.70 1ioxA15 THR 29 H -0.06 0.32 0.24 -0.55 8.28 8.23 1ioxA15 THR 29 HA -0.17 0.12 0.75 -0.75 4.39 4.33 1ioxA15 THR 29 HB -0.16 -0.04 0.25 -0.04 4.32 4.32 1ioxA15 THR 29 HG23 -0.19 -0.04 0.02 -0.04 1.22 0.97 1ioxA15 PRO 30 HA -1.13 0.01 0.56 -0.51 4.44 3.37 1ioxA15 PRO 30 HB2 -0.60 0.02 0.08 -0.04 2.28 1.73 1ioxA15 PRO 30 HB3 -2.13 -0.00 0.06 -0.04 2.02 -0.10 1ioxA15 PRO 30 HG2 -0.30 0.03 0.12 -0.04 2.03 1.83 1ioxA15 PRO 30 HG3 -0.32 0.03 0.04 -0.04 2.03 1.73 1ioxA15 PRO 30 HD2 -0.25 0.15 0.06 -0.04 3.68 3.60 1ioxA15 PRO 30 HD3 -0.32 0.10 -0.11 -0.04 3.65 3.28 1ioxA15 SER 31 H -0.33 0.61 0.41 -0.55 8.46 8.61 1ioxA15 SER 31 HA -0.21 0.11 0.78 -0.75 4.49 4.43 1ioxA15 SER 31 HB2 -0.20 0.03 0.02 -0.04 3.95 3.75 1ioxA15 SER 31 HB3 -0.19 0.03 0.21 -0.04 3.93 3.94 1ioxA15 CYS 32 H -0.15 0.19 0.16 -0.55 8.50 8.15 1ioxA15 CYS 32 HA -0.13 0.04 0.88 -0.75 4.58 4.62 1ioxA15 CYS 32 HB2 -0.11 0.04 -0.14 -0.04 2.97 2.72 1ioxA15 CYS 32 HB3 -0.32 0.02 -0.11 -0.04 2.97 2.52 1ioxA15 VAL 33 H -0.03 0.42 0.16 -0.55 8.24 8.24 1ioxA15 VAL 33 HA -0.07 0.12 0.90 -0.75 4.13 4.32 1ioxA15 VAL 33 HB -0.04 0.15 0.19 -0.04 2.12 2.37 1ioxA15 VAL 33 HG13 -0.06 0.00 -0.05 -0.04 0.97 0.83 1ioxA15 VAL 33 HG23 -0.06 -0.00 -0.26 -0.04 0.95 0.59 1ioxA15 CYS 34 H -0.20 0.15 0.04 -0.55 8.50 7.94 1ioxA15 CYS 34 HA -0.29 -0.01 0.62 -0.75 4.58 4.15 1ioxA15 CYS 34 HB2 -1.48 0.04 -0.07 -0.04 2.97 1.42 1ioxA15 CYS 34 HB3 -1.52 0.03 -0.05 -0.04 2.97 1.39 1ioxA15 ASP 35 H -0.34 0.48 0.32 -0.55 8.40 8.31 1ioxA15 ASP 35 HA -0.08 -0.04 0.34 -0.75 4.63 4.09 1ioxA15 ASP 35 HB2 -0.03 0.31 0.20 -0.04 2.71 3.15 1ioxA15 ASP 35 HB3 0.07 -0.08 -0.17 -0.04 2.70 2.48 1ioxA15 GLU 36 H -0.02 0.09 0.19 -0.55 8.60 8.31 1ioxA15 GLU 36 HA 0.06 0.09 0.39 -0.75 4.29 4.07 1ioxA15 GLU 36 HB2 0.02 -0.09 0.16 -0.04 2.09 2.14 1ioxA15 GLU 36 HB3 0.04 0.03 0.02 -0.04 1.99 2.05 1ioxA15 GLU 36 HG2 0.01 0.06 0.11 -0.04 2.34 2.47 1ioxA15 GLU 36 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 1ioxA15 GLY 37 H 0.07 -0.00 -0.36 -0.55 8.43 7.59 1ioxA15 GLY 37 HA2 0.09 0.21 0.60 -0.51 4.01 4.40 1ioxA15 GLY 37 HA3 0.07 -0.05 0.27 -0.51 4.01 3.79 1ioxA15 TYR 38 H 0.41 0.53 -0.57 -0.55 8.29 8.11 1ioxA15 TYR 38 HA 0.02 0.01 0.92 -0.75 4.56 4.75 1ioxA15 TYR 38 HB2 0.02 0.01 0.09 -0.04 3.06 3.14 1ioxA15 TYR 38 HB3 0.02 -0.01 -0.07 -0.04 2.98 2.88 1ioxA15 TYR 38 HD2 0.02 0.06 -0.07 -0.04 7.15 7.12 1ioxA15 TYR 38 HE2 0.02 -0.03 -0.17 -0.04 6.85 6.63 1ioxA15 ILE 39 H -0.18 0.57 0.13 -0.55 8.25 8.22 1ioxA15 ILE 39 HA -0.55 0.18 0.71 -0.75 4.18 3.77 1ioxA15 ILE 39 HB -0.11 -0.09 -0.23 -0.04 1.89 1.41 1ioxA15 ILE 39 HG12 -0.14 0.11 -0.02 -0.04 1.49 1.40 1ioxA15 ILE 39 HG13 -0.09 -0.04 -0.92 -0.04 1.21 0.13 1ioxA15 ILE 39 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1ioxA15 ILE 39 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 1ioxA15 GLY 40 H -0.27 0.22 0.13 -0.55 8.43 7.96 1ioxA15 GLY 40 HA2 -0.08 0.07 0.37 -0.51 4.01 3.86 1ioxA15 GLY 40 HA3 -0.08 0.01 0.97 -0.51 4.01 4.41 1ioxA15 ALA 41 H -0.00 0.12 0.19 -0.55 8.40 8.16 1ioxA15 ALA 41 HA 0.04 0.22 0.65 -0.75 4.34 4.50 1ioxA15 ALA 41 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1ioxA15 ARG 42 H 0.05 -0.01 0.06 -0.55 8.46 8.00 1ioxA15 ARG 42 HA 0.09 0.31 0.57 -0.75 4.34 4.55 1ioxA15 ARG 42 HB2 0.04 -0.10 0.07 -0.04 1.90 1.87 1ioxA15 ARG 42 HB3 0.06 0.04 0.02 -0.04 1.80 1.87 1ioxA15 ARG 42 HG2 0.07 0.14 -0.01 -0.04 1.67 1.82 1ioxA15 ARG 42 HG3 0.05 -0.05 -0.07 -0.04 1.67 1.56 1ioxA15 ARG 42 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.18 1ioxA15 ARG 42 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1ioxA15 CYS 43 H 0.14 0.02 -0.83 -0.55 8.50 7.29 1ioxA15 CYS 43 HA 0.41 0.11 0.08 -0.75 4.58 4.43 1ioxA15 CYS 43 HB2 0.12 0.02 0.18 -0.04 2.97 3.25 1ioxA15 CYS 43 HB3 0.19 0.08 -0.15 -0.04 2.97 3.05 1ioxA15 GLU 44 H 0.05 -0.05 0.05 -0.55 8.60 8.11 1ioxA15 GLU 44 HA 0.05 0.22 0.85 -0.75 4.29 4.66 1ioxA15 GLU 44 HB2 0.02 0.04 0.02 -0.04 2.09 2.12 1ioxA15 GLU 44 HB3 0.03 0.04 -0.11 -0.04 1.99 1.91 1ioxA15 GLU 44 HG2 0.02 -0.15 0.02 -0.04 2.34 2.19 1ioxA15 GLU 44 HG3 0.00 -0.05 0.21 -0.04 2.34 2.46 1ioxA15 ARG 45 H -0.00 0.10 0.29 -0.55 8.46 8.29 1ioxA15 ARG 45 HA -0.01 0.11 0.69 -0.75 4.34 4.38 1ioxA15 ARG 45 HB2 -0.04 -0.12 0.07 -0.04 1.90 1.77 1ioxA15 ARG 45 HB3 -0.07 -0.02 -0.00 -0.04 1.80 1.66 1ioxA15 ARG 45 HG2 -0.02 -0.01 0.13 -0.04 1.67 1.72 1ioxA15 ARG 45 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 1ioxA15 ARG 45 HD2 -0.06 -0.07 -0.16 -0.04 3.22 2.89 1ioxA15 ARG 45 HD3 -0.03 0.10 -0.21 -0.04 3.22 3.04 1ioxA15 VAL 46 H -0.01 0.18 0.21 -0.55 8.24 8.07 1ioxA15 VAL 46 HA 0.06 0.20 0.97 -0.75 4.13 4.61 1ioxA15 VAL 46 HB 0.04 0.09 -0.08 -0.04 2.12 2.13 1ioxA15 VAL 46 HG13 -0.02 0.01 0.11 -0.04 0.97 1.04 1ioxA15 VAL 46 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.92 1ioxA15 ASP 47 H 0.05 0.62 0.09 -0.55 8.40 8.61 1ioxA15 ASP 47 HA 0.01 0.06 0.75 -0.75 4.63 4.71 1ioxA15 ASP 47 HB2 0.00 -0.04 -0.38 -0.04 2.71 2.25 1ioxA15 ASP 47 HB3 0.03 0.06 0.09 -0.04 2.70 2.84 1ioxA15 LEU 48 H 0.08 0.06 0.03 -0.55 8.37 8.00 1ioxA15 LEU 48 HA 0.04 0.26 0.87 -0.75 4.35 4.77 1ioxA15 LEU 48 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 1ioxA15 LEU 48 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 1ioxA15 LEU 48 HG 0.12 -0.02 -0.24 -0.04 1.64 1.46 1ioxA15 LEU 48 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.76 1ioxA15 LEU 48 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1ioxA15 PHE 49 H 0.15 -0.09 0.02 -0.55 8.34 7.86 1ioxA15 PHE 49 HA -0.18 0.09 0.40 -0.75 4.62 4.18 1ioxA15 PHE 49 HB2 -0.42 -0.06 0.17 -0.04 3.15 2.79 1ioxA15 PHE 49 HB3 -1.28 0.02 0.07 -0.04 3.06 1.82 1ioxA15 PHE 49 HD2 -0.30 -0.04 -0.02 -0.04 7.28 6.88 1ioxA15 PHE 49 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.29 1ioxA15 PHE 49 HZ -0.04 0.01 -0.00 -0.04 7.32 7.24 1ioxA15 TYR 50 H -0.28 -0.00 -0.10 -0.55 8.29 7.36 1ioxA15 TYR 50 HA 0.06 0.18 0.39 -0.75 4.56 4.43 1ioxA15 TYR 50 HB2 0.07 0.01 0.03 -0.04 3.06 3.12 1ioxA15 TYR 50 HB3 0.05 0.04 0.03 -0.04 2.98 3.06 1ioxA15 TYR 50 HD2 0.08 0.06 -0.09 -0.04 7.15 7.16 1ioxA15 TYR 50 HE2 0.10 0.02 -0.03 -0.04 6.85 6.90