============================================================================= 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 1.791 16.549 -7.079 -99.200 -91.000 PHE 5 1.000 -2.885 10.631 -6.127 -99.200 -91.000 TYR 12 0.840 -1.719 6.247 11.202 -99.200 -91.000 HIS 14 0.900 -0.488 -1.016 12.799 -99.200 -91.000 TYR 15 0.840 -3.790 -0.213 5.675 -99.200 -91.000 PHE 23 1.000 -6.921 7.744 3.607 -99.200 -91.000 TYR 38 0.840 -0.394 -8.948 -2.207 -99.200 -91.000 PHE 49 1.000 10.851 -10.510 -0.794 -99.200 -91.000 TYR 50 0.840 16.352 -18.265 -1.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioxA11 ARG 1 HA 0.03 -0.10 0.18 -0.75 4.34 3.69 1ioxA11 ARG 1 HB2 0.05 -0.00 0.09 -0.04 1.90 1.99 1ioxA11 ARG 1 HB3 0.03 -0.02 0.07 -0.04 1.80 1.83 1ioxA11 ARG 1 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1ioxA11 ARG 1 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 1ioxA11 ARG 1 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 1ioxA11 ARG 1 HD3 0.02 0.00 0.01 -0.04 3.22 3.22 1ioxA11 LYS 2 H 0.01 0.03 0.06 -0.55 8.42 7.98 1ioxA11 LYS 2 HA -0.03 -0.03 0.32 -0.75 4.32 3.83 1ioxA11 LYS 2 HB2 0.03 0.17 -0.56 -0.04 1.87 1.47 1ioxA11 LYS 2 HB3 -0.13 -0.08 0.06 -0.04 1.79 1.61 1ioxA11 LYS 2 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.42 1ioxA11 LYS 2 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1ioxA11 LYS 2 HD2 0.05 0.04 -0.22 -0.04 1.69 1.51 1ioxA11 LYS 2 HD3 0.06 0.00 -0.07 -0.04 1.68 1.64 1ioxA11 LYS 2 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1ioxA11 LYS 2 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1ioxA11 GLY 3 H -0.27 0.12 0.09 -0.55 8.43 7.83 1ioxA11 GLY 3 HA2 0.01 0.22 0.90 -0.51 4.01 4.63 1ioxA11 GLY 3 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.76 1ioxA11 HIS 4 H -1.03 0.25 -0.05 -0.55 8.41 7.04 1ioxA11 HIS 4 HA -0.19 0.19 0.84 -0.75 4.63 4.71 1ioxA11 HIS 4 HB2 -0.36 0.04 0.04 -0.04 3.26 2.95 1ioxA11 HIS 4 HB3 -0.22 -0.01 0.19 -0.04 3.20 3.11 1ioxA11 HIS 4 HD2 -0.11 0.05 -0.15 -0.04 6.97 6.72 1ioxA11 HIS 4 HE1 -0.04 -0.03 0.02 -0.04 7.75 7.66 1ioxA11 PHE 5 H 0.01 0.10 -0.13 -0.55 8.34 7.77 1ioxA11 PHE 5 HA 0.07 0.15 0.85 -0.75 4.62 4.94 1ioxA11 PHE 5 HB2 0.03 0.01 -0.05 -0.04 3.15 3.11 1ioxA11 PHE 5 HB3 0.05 -0.00 -0.02 -0.04 3.06 3.06 1ioxA11 PHE 5 HD2 0.02 -0.03 -0.06 -0.04 7.28 7.18 1ioxA11 PHE 5 HE2 0.01 0.06 0.00 -0.04 7.38 7.41 1ioxA11 PHE 5 HZ 0.01 0.14 -0.01 -0.04 7.32 7.42 1ioxA11 SER 6 H 0.28 0.25 0.04 -0.55 8.46 8.48 1ioxA11 SER 6 HA 0.10 0.15 0.90 -0.75 4.49 4.88 1ioxA11 SER 6 HB2 0.13 0.21 0.21 -0.04 3.95 4.45 1ioxA11 SER 6 HB3 0.05 0.03 0.01 -0.04 3.93 3.98 1ioxA11 ARG 7 H 0.08 0.15 0.10 -0.55 8.46 8.24 1ioxA11 ARG 7 HA 0.09 0.08 0.63 -0.75 4.34 4.38 1ioxA11 ARG 7 HB2 0.06 -0.02 0.13 -0.04 1.90 2.03 1ioxA11 ARG 7 HB3 0.06 0.08 -0.03 -0.04 1.80 1.86 1ioxA11 ARG 7 HG2 0.05 0.02 -0.05 -0.04 1.67 1.66 1ioxA11 ARG 7 HG3 0.08 -0.02 -0.13 -0.04 1.67 1.56 1ioxA11 ARG 7 HD2 0.07 0.02 -0.08 -0.04 3.22 3.18 1ioxA11 ARG 7 HD3 0.08 -0.06 -0.03 -0.04 3.22 3.17 1ioxA11 CYS 8 H 0.11 0.46 0.35 -0.55 8.50 8.87 1ioxA11 CYS 8 HA 0.09 0.05 0.51 -0.75 4.58 4.47 1ioxA11 CYS 8 HB2 0.18 0.31 0.34 -0.04 2.97 3.76 1ioxA11 CYS 8 HB3 0.16 0.01 -0.02 -0.04 2.97 3.07 1ioxA11 PRO 9 HA 0.05 0.14 0.47 -0.51 4.44 4.59 1ioxA11 PRO 9 HB2 0.05 -0.14 0.09 -0.04 2.28 2.24 1ioxA11 PRO 9 HB3 0.06 0.11 0.15 -0.04 2.02 2.30 1ioxA11 PRO 9 HG2 0.28 -0.12 0.08 -0.04 2.03 2.23 1ioxA11 PRO 9 HG3 0.18 0.10 0.10 -0.04 2.03 2.37 1ioxA11 PRO 9 HD2 0.15 0.08 0.23 -0.04 3.68 4.09 1ioxA11 PRO 9 HD3 0.08 0.28 0.27 -0.04 3.65 4.23 1ioxA11 LYS 10 H 0.02 0.17 0.19 -0.55 8.42 8.25 1ioxA11 LYS 10 HA -0.00 0.21 0.43 -0.75 4.32 4.21 1ioxA11 LYS 10 HB2 0.01 0.09 0.09 -0.04 1.87 2.02 1ioxA11 LYS 10 HB3 0.01 0.03 0.18 -0.04 1.79 1.98 1ioxA11 LYS 10 HG2 0.01 -0.18 0.16 -0.04 1.46 1.41 1ioxA11 LYS 10 HG3 0.01 0.07 -0.13 -0.04 1.46 1.36 1ioxA11 LYS 10 HD2 0.01 0.05 0.05 -0.04 1.69 1.75 1ioxA11 LYS 10 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 1ioxA11 LYS 10 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1ioxA11 LYS 10 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1ioxA11 GLN 11 H -0.01 0.02 -0.27 -0.55 8.47 7.66 1ioxA11 GLN 11 HA -0.02 0.10 0.35 -0.75 4.36 4.03 1ioxA11 GLN 11 HB2 -0.09 -0.07 0.05 -0.04 2.15 2.00 1ioxA11 GLN 11 HB3 -0.26 0.05 -0.02 -0.04 2.02 1.74 1ioxA11 GLN 11 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 1ioxA11 GLN 11 HG3 -0.04 -0.00 0.03 -0.04 2.39 2.34 1ioxA11 GLN 11 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.89 1ioxA11 GLN 11 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 1ioxA11 TYR 12 H 0.00 0.19 -0.40 -0.55 8.29 7.54 1ioxA11 TYR 12 HA -0.33 0.13 0.67 -0.75 4.56 4.27 1ioxA11 TYR 12 HB2 -0.05 0.00 0.09 -0.04 3.06 3.06 1ioxA11 TYR 12 HB3 0.00 -0.01 0.06 -0.04 2.98 2.99 1ioxA11 TYR 12 HD2 -0.05 -0.02 0.05 -0.04 7.15 7.09 1ioxA11 TYR 12 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.76 1ioxA11 LYS 13 H -0.11 0.26 -0.50 -0.55 8.42 7.52 1ioxA11 LYS 13 HA -0.83 0.02 0.58 -0.75 4.32 3.33 1ioxA11 LYS 13 HB2 -0.06 -0.01 0.16 -0.04 1.87 1.91 1ioxA11 LYS 13 HB3 -0.10 0.16 0.34 -0.04 1.79 2.15 1ioxA11 LYS 13 HG2 -0.04 0.27 0.13 -0.04 1.46 1.78 1ioxA11 LYS 13 HG3 -0.16 -0.11 0.02 -0.04 1.46 1.16 1ioxA11 LYS 13 HD2 0.09 -0.17 -0.01 -0.04 1.69 1.55 1ioxA11 LYS 13 HD3 0.02 0.09 -0.49 -0.04 1.68 1.26 1ioxA11 LYS 13 HE2 0.02 0.34 0.18 -0.04 2.99 3.49 1ioxA11 LYS 13 HE3 0.05 -0.22 0.15 -0.04 2.99 2.92 1ioxA11 HIS 14 H -0.34 0.37 -0.47 -0.55 8.41 7.43 1ioxA11 HIS 14 HA -0.12 0.16 0.49 -0.75 4.63 4.40 1ioxA11 HIS 14 HB2 -0.04 0.00 0.02 -0.04 3.26 3.21 1ioxA11 HIS 14 HB3 -0.02 -0.03 0.02 -0.04 3.20 3.12 1ioxA11 HIS 14 HD2 -0.11 0.08 -0.43 -0.04 6.97 6.47 1ioxA11 HIS 14 HE1 -0.08 -0.08 0.03 -0.04 7.75 7.57 1ioxA11 TYR 15 H -0.81 0.12 -0.16 -0.55 8.29 6.89 1ioxA11 TYR 15 HA 0.07 0.11 0.55 -0.75 4.56 4.54 1ioxA11 TYR 15 HB2 0.05 0.01 0.07 -0.04 3.06 3.14 1ioxA11 TYR 15 HB3 0.07 -0.02 0.02 -0.04 2.98 3.01 1ioxA11 TYR 15 HD2 0.06 0.01 -0.36 -0.04 7.15 6.83 1ioxA11 TYR 15 HE2 0.07 0.00 -0.07 -0.04 6.85 6.81 1ioxA11 CYS 16 H -0.20 0.20 -0.84 -0.55 8.50 7.12 1ioxA11 CYS 16 HA 0.12 0.13 0.40 -0.75 4.58 4.47 1ioxA11 CYS 16 HB2 0.19 -0.13 -0.29 -0.04 2.97 2.71 1ioxA11 CYS 16 HB3 0.09 0.04 -0.26 -0.04 2.97 2.79 1ioxA11 ILE 17 H 0.05 0.45 0.05 -0.55 8.25 8.24 1ioxA11 ILE 17 HA -0.01 0.13 0.58 -0.75 4.18 4.12 1ioxA11 ILE 17 HB 0.02 0.28 0.26 -0.04 1.89 2.41 1ioxA11 ILE 17 HG12 0.02 0.07 -0.04 -0.04 1.49 1.49 1ioxA11 ILE 17 HG13 0.00 -0.09 -0.05 -0.04 1.21 1.02 1ioxA11 ILE 17 HG23 -0.02 -0.03 0.00 -0.04 0.93 0.85 1ioxA11 ILE 17 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1ioxA11 LYS 18 H 0.03 0.50 0.18 -0.55 8.42 8.58 1ioxA11 LYS 18 HA -0.02 0.12 0.62 -0.75 4.32 4.29 1ioxA11 LYS 18 HB2 -0.05 -0.08 0.17 -0.04 1.87 1.87 1ioxA11 LYS 18 HB3 -0.05 0.03 0.10 -0.04 1.79 1.83 1ioxA11 LYS 18 HG2 0.12 0.15 0.17 -0.04 1.46 1.85 1ioxA11 LYS 18 HG3 0.13 -0.15 0.16 -0.04 1.46 1.56 1ioxA11 LYS 18 HD2 0.13 0.02 -0.05 -0.04 1.69 1.75 1ioxA11 LYS 18 HD3 -0.01 -0.13 0.03 -0.04 1.68 1.53 1ioxA11 LYS 18 HE2 -0.01 0.03 0.07 -0.04 2.99 3.04 1ioxA11 LYS 18 HE3 -0.01 -0.16 -0.76 -0.04 2.99 2.02 1ioxA11 GLY 19 H -0.01 0.65 -0.50 -0.55 8.43 8.03 1ioxA11 GLY 19 HA2 -0.10 -0.14 0.59 -0.51 4.01 3.86 1ioxA11 GLY 19 HA3 -0.10 0.05 0.23 -0.51 4.01 3.69 1ioxA11 ARG 20 H -0.04 0.12 0.04 -0.55 8.46 8.03 1ioxA11 ARG 20 HA 0.04 0.20 0.89 -0.75 4.34 4.71 1ioxA11 ARG 20 HB2 -0.01 -0.07 0.02 -0.04 1.90 1.81 1ioxA11 ARG 20 HB3 0.02 -0.03 -0.09 -0.04 1.80 1.65 1ioxA11 ARG 20 HG2 0.03 0.01 -0.02 -0.04 1.67 1.64 1ioxA11 ARG 20 HG3 0.02 0.12 -0.15 -0.04 1.67 1.62 1ioxA11 ARG 20 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 1ioxA11 ARG 20 HD3 0.01 -0.05 -0.12 -0.04 3.22 3.01 1ioxA11 CYS 21 H 0.11 0.22 0.17 -0.55 8.50 8.44 1ioxA11 CYS 21 HA 0.03 -0.03 1.16 -0.75 4.58 4.98 1ioxA11 CYS 21 HB2 0.34 0.02 -0.09 -0.04 2.97 3.20 1ioxA11 CYS 21 HB3 0.35 -0.04 0.13 -0.04 2.97 3.37 1ioxA11 ARG 22 H -0.03 0.30 0.24 -0.55 8.46 8.41 1ioxA11 ARG 22 HA 0.07 0.14 0.82 -0.75 4.34 4.61 1ioxA11 ARG 22 HB2 -0.05 -0.02 0.05 -0.04 1.90 1.84 1ioxA11 ARG 22 HB3 -0.14 0.00 0.23 -0.04 1.80 1.85 1ioxA11 ARG 22 HG2 -0.19 -0.01 -0.07 -0.04 1.67 1.35 1ioxA11 ARG 22 HG3 0.07 0.02 -0.14 -0.04 1.67 1.58 1ioxA11 ARG 22 HD2 0.10 -0.03 -0.27 -0.04 3.22 2.98 1ioxA11 ARG 22 HD3 0.03 0.00 -0.12 -0.04 3.22 3.09 1ioxA11 PHE 23 H 0.20 0.48 0.29 -0.55 8.34 8.76 1ioxA11 PHE 23 HA -0.03 0.03 0.71 -0.75 4.62 4.58 1ioxA11 PHE 23 HB2 -0.01 0.03 0.04 -0.04 3.15 3.18 1ioxA11 PHE 23 HB3 -0.00 -0.03 0.12 -0.04 3.06 3.11 1ioxA11 PHE 23 HD2 -0.02 0.01 -0.43 -0.04 7.28 6.80 1ioxA11 PHE 23 HE2 -0.04 0.03 -0.09 -0.04 7.38 7.24 1ioxA11 PHE 23 HZ -0.04 0.01 -0.05 -0.04 7.32 7.19 1ioxA11 VAL 24 H -0.04 0.52 0.13 -0.55 8.24 8.30 1ioxA11 VAL 24 HA 0.33 -0.06 0.58 -0.75 4.13 4.22 1ioxA11 VAL 24 HB 0.04 0.15 0.30 -0.04 2.12 2.58 1ioxA11 VAL 24 HG13 0.28 -0.04 -0.03 -0.04 0.97 1.14 1ioxA11 VAL 24 HG23 -0.19 0.01 0.07 -0.04 0.95 0.80 1ioxA11 VAL 25 H 0.20 0.15 0.14 -0.55 8.24 8.18 1ioxA11 VAL 25 HA 0.15 0.10 0.34 -0.75 4.13 3.97 1ioxA11 VAL 25 HB 0.06 -0.11 0.17 -0.04 2.12 2.20 1ioxA11 VAL 25 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 1ioxA11 VAL 25 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1ioxA11 ALA 26 H 0.08 0.09 0.03 -0.55 8.40 8.05 1ioxA11 ALA 26 HA 0.04 0.03 0.33 -0.75 4.34 3.98 1ioxA11 ALA 26 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1ioxA11 GLU 27 H 0.12 -0.01 -0.53 -0.55 8.60 7.63 1ioxA11 GLU 27 HA 0.05 0.15 0.79 -0.75 4.29 4.53 1ioxA11 GLU 27 HB2 0.07 -0.00 -0.06 -0.04 2.09 2.05 1ioxA11 GLU 27 HB3 0.11 -0.07 0.06 -0.04 1.99 2.05 1ioxA11 GLU 27 HG2 0.03 -0.02 -0.09 -0.04 2.34 2.21 1ioxA11 GLU 27 HG3 0.03 0.09 -0.25 -0.04 2.34 2.17 1ioxA11 GLN 28 H 0.06 0.19 -0.02 -0.55 8.47 8.15 1ioxA11 GLN 28 HA 0.15 0.08 0.35 -0.75 4.36 4.18 1ioxA11 GLN 28 HB2 0.05 0.02 0.18 -0.04 2.15 2.36 1ioxA11 GLN 28 HB3 0.02 -0.03 0.20 -0.04 2.02 2.17 1ioxA11 GLN 28 HG2 0.05 -0.04 0.03 -0.04 2.40 2.40 1ioxA11 GLN 28 HG3 0.12 0.01 0.00 -0.04 2.39 2.49 1ioxA11 GLN 28 HE21 0.06 -0.02 0.01 -0.04 6.97 6.98 1ioxA11 GLN 28 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 1ioxA11 THR 29 H -0.02 0.31 0.25 -0.55 8.28 8.28 1ioxA11 THR 29 HA -0.15 0.13 0.73 -0.75 4.39 4.35 1ioxA11 THR 29 HB -0.06 0.03 0.22 -0.04 4.32 4.47 1ioxA11 THR 29 HG23 -0.14 -0.03 -0.03 -0.04 1.22 0.98 1ioxA11 PRO 30 HA -1.00 -0.01 0.50 -0.51 4.44 3.43 1ioxA11 PRO 30 HB2 -0.52 0.03 0.05 -0.04 2.28 1.79 1ioxA11 PRO 30 HB3 -1.59 0.00 0.05 -0.04 2.02 0.45 1ioxA11 PRO 30 HG2 -0.30 0.03 0.11 -0.04 2.03 1.84 1ioxA11 PRO 30 HG3 -0.33 0.03 0.04 -0.04 2.03 1.73 1ioxA11 PRO 30 HD2 -0.24 0.15 0.08 -0.04 3.68 3.64 1ioxA11 PRO 30 HD3 -0.35 0.10 -0.08 -0.04 3.65 3.27 1ioxA11 SER 31 H -0.27 0.56 0.39 -0.55 8.46 8.59 1ioxA11 SER 31 HA -0.17 0.10 0.69 -0.75 4.49 4.35 1ioxA11 SER 31 HB2 -0.14 -0.04 0.04 -0.04 3.95 3.77 1ioxA11 SER 31 HB3 -0.18 0.06 0.08 -0.04 3.93 3.84 1ioxA11 CYS 32 H -0.13 0.21 0.08 -0.55 8.50 8.11 1ioxA11 CYS 32 HA -0.04 0.06 0.82 -0.75 4.58 4.67 1ioxA11 CYS 32 HB2 -0.03 0.06 -0.09 -0.04 2.97 2.88 1ioxA11 CYS 32 HB3 -0.25 0.00 -0.11 -0.04 2.97 2.57 1ioxA11 VAL 33 H -0.03 0.26 0.30 -0.55 8.24 8.22 1ioxA11 VAL 33 HA -0.08 0.07 0.66 -0.75 4.13 4.02 1ioxA11 VAL 33 HB -0.04 0.17 0.19 -0.04 2.12 2.39 1ioxA11 VAL 33 HG13 -0.07 -0.04 -0.04 -0.04 0.97 0.78 1ioxA11 VAL 33 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.77 1ioxA11 CYS 34 H -0.21 0.17 0.16 -0.55 8.50 8.08 1ioxA11 CYS 34 HA -0.27 0.02 0.94 -0.75 4.58 4.52 1ioxA11 CYS 34 HB2 -1.45 0.01 -0.10 -0.04 2.97 1.39 1ioxA11 CYS 34 HB3 -1.28 0.04 -0.07 -0.04 2.97 1.62 1ioxA11 ASP 35 H -0.28 0.54 0.30 -0.55 8.40 8.42 1ioxA11 ASP 35 HA -0.05 -0.03 0.40 -0.75 4.63 4.20 1ioxA11 ASP 35 HB2 -0.01 0.26 0.20 -0.04 2.71 3.11 1ioxA11 ASP 35 HB3 0.08 -0.12 -0.07 -0.04 2.70 2.54 1ioxA11 GLU 36 H 0.00 0.14 0.24 -0.55 8.60 8.43 1ioxA11 GLU 36 HA 0.10 0.09 0.38 -0.75 4.29 4.11 1ioxA11 GLU 36 HB2 0.03 -0.00 0.21 -0.04 2.09 2.29 1ioxA11 GLU 36 HB3 0.06 -0.00 0.02 -0.04 1.99 2.03 1ioxA11 GLU 36 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 1ioxA11 GLU 36 HG3 0.07 0.03 0.14 -0.04 2.34 2.54 1ioxA11 GLY 37 H 0.12 -0.01 -0.56 -0.55 8.43 7.43 1ioxA11 GLY 37 HA2 0.12 0.16 0.63 -0.51 4.01 4.41 1ioxA11 GLY 37 HA3 0.15 -0.06 0.32 -0.51 4.01 3.92 1ioxA11 TYR 38 H 0.41 0.45 -0.61 -0.55 8.29 7.99 1ioxA11 TYR 38 HA -0.02 0.02 0.92 -0.75 4.56 4.73 1ioxA11 TYR 38 HB2 -0.03 0.03 0.10 -0.04 3.06 3.12 1ioxA11 TYR 38 HB3 -0.00 0.04 -0.03 -0.04 2.98 2.95 1ioxA11 TYR 38 HD2 0.00 0.03 -0.09 -0.04 7.15 7.05 1ioxA11 TYR 38 HE2 0.01 -0.02 -0.17 -0.04 6.85 6.62 1ioxA11 ILE 39 H -0.19 0.60 -0.01 -0.55 8.25 8.10 1ioxA11 ILE 39 HA -0.55 0.17 0.66 -0.75 4.18 3.71 1ioxA11 ILE 39 HB -0.12 -0.03 -0.37 -0.04 1.89 1.32 1ioxA11 ILE 39 HG12 -0.14 0.03 -0.06 -0.04 1.49 1.28 1ioxA11 ILE 39 HG13 -0.11 -0.03 -1.11 -0.04 1.21 -0.09 1ioxA11 ILE 39 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.65 1ioxA11 ILE 39 HD13 -0.04 0.05 -0.13 -0.04 0.88 0.71 1ioxA11 GLY 40 H -0.25 0.20 0.11 -0.55 8.43 7.94 1ioxA11 GLY 40 HA2 -0.08 0.07 0.36 -0.51 4.01 3.84 1ioxA11 GLY 40 HA3 -0.08 0.02 0.93 -0.51 4.01 4.36 1ioxA11 ALA 41 H -0.01 0.11 0.18 -0.55 8.40 8.13 1ioxA11 ALA 41 HA 0.03 0.22 0.66 -0.75 4.34 4.49 1ioxA11 ALA 41 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1ioxA11 ARG 42 H 0.04 -0.02 0.06 -0.55 8.46 7.99 1ioxA11 ARG 42 HA 0.11 0.38 0.58 -0.75 4.34 4.65 1ioxA11 ARG 42 HB2 0.04 -0.12 0.08 -0.04 1.90 1.85 1ioxA11 ARG 42 HB3 0.05 0.06 0.04 -0.04 1.80 1.91 1ioxA11 ARG 42 HG2 0.08 0.15 -0.04 -0.04 1.67 1.82 1ioxA11 ARG 42 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.58 1ioxA11 ARG 42 HD2 0.05 0.02 -0.01 -0.04 3.22 3.24 1ioxA11 ARG 42 HD3 0.09 0.05 0.02 -0.04 3.22 3.34 1ioxA11 CYS 43 H 0.13 0.10 -0.97 -0.55 8.50 7.21 1ioxA11 CYS 43 HA 0.37 0.12 0.07 -0.75 4.58 4.37 1ioxA11 CYS 43 HB2 0.11 -0.06 0.07 -0.04 2.97 3.05 1ioxA11 CYS 43 HB3 0.19 0.01 -0.12 -0.04 2.97 3.01 1ioxA11 GLU 44 H 0.03 -0.10 -0.13 -0.55 8.60 7.85 1ioxA11 GLU 44 HA 0.00 0.17 0.72 -0.75 4.29 4.43 1ioxA11 GLU 44 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1ioxA11 GLU 44 HB3 0.01 0.01 -0.07 -0.04 1.99 1.90 1ioxA11 GLU 44 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 1ioxA11 GLU 44 HG3 -0.02 -0.14 0.17 -0.04 2.34 2.31 1ioxA11 ARG 45 H -0.03 0.10 0.20 -0.55 8.46 8.18 1ioxA11 ARG 45 HA -0.04 0.10 0.67 -0.75 4.34 4.32 1ioxA11 ARG 45 HB2 -0.07 -0.09 -0.03 -0.04 1.90 1.67 1ioxA11 ARG 45 HB3 -0.09 -0.03 -0.15 -0.04 1.80 1.50 1ioxA11 ARG 45 HG2 -0.03 0.03 0.06 -0.04 1.67 1.69 1ioxA11 ARG 45 HG3 -0.04 -0.06 -0.03 -0.04 1.67 1.50 1ioxA11 ARG 45 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.06 1ioxA11 ARG 45 HD3 -0.04 0.16 0.04 -0.04 3.22 3.34 1ioxA11 VAL 46 H -0.04 0.14 0.18 -0.55 8.24 7.97 1ioxA11 VAL 46 HA -0.04 0.20 0.95 -0.75 4.13 4.48 1ioxA11 VAL 46 HB -0.13 0.06 -0.06 -0.04 2.12 1.95 1ioxA11 VAL 46 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 1ioxA11 VAL 46 HG23 -0.17 -0.02 0.02 -0.04 0.95 0.74 1ioxA11 ASP 47 H 0.05 0.46 0.12 -0.55 8.40 8.47 1ioxA11 ASP 47 HA 0.02 0.16 0.63 -0.75 4.63 4.68 1ioxA11 ASP 47 HB2 0.04 0.11 -0.40 -0.04 2.71 2.42 1ioxA11 ASP 47 HB3 0.10 0.01 0.11 -0.04 2.70 2.88 1ioxA11 LEU 48 H 0.12 0.19 0.04 -0.55 8.37 8.17 1ioxA11 LEU 48 HA 0.11 0.18 0.84 -0.75 4.35 4.73 1ioxA11 LEU 48 HB2 0.08 -0.02 0.07 -0.04 1.64 1.72 1ioxA11 LEU 48 HB3 0.08 0.05 0.19 -0.04 1.64 1.92 1ioxA11 LEU 48 HG 0.05 0.00 -0.03 -0.04 1.64 1.62 1ioxA11 LEU 48 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 1ioxA11 LEU 48 HD23 0.05 -0.01 -0.29 -0.04 0.89 0.60 1ioxA11 PHE 49 H 0.28 0.16 -0.22 -0.55 8.34 8.01 1ioxA11 PHE 49 HA 0.03 0.08 0.42 -0.75 4.62 4.40 1ioxA11 PHE 49 HB2 0.06 -0.05 0.08 -0.04 3.15 3.20 1ioxA11 PHE 49 HB3 0.07 0.02 -0.03 -0.04 3.06 3.08 1ioxA11 PHE 49 HD2 0.04 -0.02 -0.02 -0.04 7.28 7.24 1ioxA11 PHE 49 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1ioxA11 PHE 49 HZ 0.02 0.00 -0.00 -0.04 7.32 7.29 1ioxA11 TYR 50 H 0.30 0.00 -0.21 -0.55 8.29 7.84 1ioxA11 TYR 50 HA -0.00 0.15 0.33 -0.75 4.56 4.28 1ioxA11 TYR 50 HB2 0.07 -0.02 0.01 -0.04 3.06 3.08 1ioxA11 TYR 50 HB3 0.04 0.02 0.02 -0.04 2.98 3.03 1ioxA11 TYR 50 HD2 0.03 -0.00 -0.01 -0.04 7.15 7.13 1ioxA11 TYR 50 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82