============================================================================= 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 -2.261 17.054 -5.296 -99.200 -91.000 PHE 5 1.000 -2.495 11.005 -5.964 -99.200 -91.000 TYR 12 0.840 -1.471 6.509 10.685 -99.200 -91.000 HIS 14 0.900 -0.674 -1.317 12.871 -99.200 -91.000 TYR 15 0.840 -3.609 0.072 5.399 -99.200 -91.000 PHE 23 1.000 -6.968 7.955 3.355 -99.200 -91.000 TYR 38 0.840 -0.174 -9.229 -1.916 -99.200 -91.000 PHE 49 1.000 12.817 -20.905 -1.674 -99.200 -91.000 TYR 50 0.840 17.942 -14.300 1.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioxA12 ARG 1 HA -0.02 -0.01 0.17 -0.75 4.34 3.73 1ioxA12 ARG 1 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 1ioxA12 ARG 1 HB3 0.00 0.01 -0.09 -0.04 1.80 1.68 1ioxA12 ARG 1 HG2 -0.01 0.00 0.02 -0.04 1.67 1.65 1ioxA12 ARG 1 HG3 -0.02 0.00 0.06 -0.04 1.67 1.67 1ioxA12 ARG 1 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 1ioxA12 ARG 1 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1ioxA12 LYS 2 H 0.02 0.21 0.15 -0.55 8.42 8.24 1ioxA12 LYS 2 HA 0.03 0.19 0.88 -0.75 4.32 4.66 1ioxA12 LYS 2 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 1ioxA12 LYS 2 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.76 1ioxA12 LYS 2 HG2 0.03 0.00 0.14 -0.04 1.46 1.59 1ioxA12 LYS 2 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 1ioxA12 LYS 2 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1ioxA12 LYS 2 HD3 0.03 -0.02 0.01 -0.04 1.68 1.67 1ioxA12 LYS 2 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1ioxA12 LYS 2 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1ioxA12 GLY 3 H 0.02 0.21 0.12 -0.55 8.43 8.24 1ioxA12 GLY 3 HA2 -0.27 0.07 0.46 -0.51 4.01 3.76 1ioxA12 GLY 3 HA3 -0.08 0.02 0.27 -0.51 4.01 3.71 1ioxA12 HIS 4 H -1.54 0.14 -0.03 -0.55 8.41 6.44 1ioxA12 HIS 4 HA -0.23 0.12 0.63 -0.75 4.63 4.40 1ioxA12 HIS 4 HB2 -0.15 0.03 0.11 -0.04 3.26 3.22 1ioxA12 HIS 4 HB3 -0.16 0.14 -0.17 -0.04 3.20 2.97 1ioxA12 HIS 4 HD2 -0.13 -0.01 0.13 -0.04 6.97 6.92 1ioxA12 HIS 4 HE1 -0.11 0.05 -0.09 -0.04 7.75 7.56 1ioxA12 PHE 5 H -0.12 0.11 0.00 -0.55 8.34 7.78 1ioxA12 PHE 5 HA -0.03 0.13 0.80 -0.75 4.62 4.76 1ioxA12 PHE 5 HB2 -0.01 0.03 -0.03 -0.04 3.15 3.10 1ioxA12 PHE 5 HB3 -0.01 0.02 -0.03 -0.04 3.06 3.01 1ioxA12 PHE 5 HD2 -0.06 0.01 -0.07 -0.04 7.28 7.12 1ioxA12 PHE 5 HE2 -0.09 0.05 -0.05 -0.04 7.38 7.25 1ioxA12 PHE 5 HZ -0.09 0.09 0.00 -0.04 7.32 7.29 1ioxA12 SER 6 H 0.24 0.23 0.12 -0.55 8.46 8.50 1ioxA12 SER 6 HA 0.09 0.15 0.85 -0.75 4.49 4.82 1ioxA12 SER 6 HB2 0.09 0.05 0.14 -0.04 3.95 4.20 1ioxA12 SER 6 HB3 0.03 0.03 0.01 -0.04 3.93 3.97 1ioxA12 ARG 7 H 0.07 0.16 0.11 -0.55 8.46 8.24 1ioxA12 ARG 7 HA 0.07 0.13 0.68 -0.75 4.34 4.46 1ioxA12 ARG 7 HB2 0.05 -0.02 0.02 -0.04 1.90 1.92 1ioxA12 ARG 7 HB3 0.05 -0.02 0.14 -0.04 1.80 1.92 1ioxA12 ARG 7 HG2 0.05 0.14 -0.18 -0.04 1.67 1.64 1ioxA12 ARG 7 HG3 0.04 -0.03 -0.06 -0.04 1.67 1.58 1ioxA12 ARG 7 HD2 0.03 -0.04 -0.08 -0.04 3.22 3.10 1ioxA12 ARG 7 HD3 0.04 0.02 -0.37 -0.04 3.22 2.86 1ioxA12 CYS 8 H 0.10 0.48 0.34 -0.55 8.50 8.87 1ioxA12 CYS 8 HA 0.08 0.04 0.49 -0.75 4.58 4.44 1ioxA12 CYS 8 HB2 0.20 0.17 0.30 -0.04 2.97 3.59 1ioxA12 CYS 8 HB3 0.21 0.04 -0.02 -0.04 2.97 3.16 1ioxA12 PRO 9 HA 0.03 0.14 0.41 -0.51 4.44 4.51 1ioxA12 PRO 9 HB2 0.03 -0.15 0.14 -0.04 2.28 2.26 1ioxA12 PRO 9 HB3 0.04 0.10 0.15 -0.04 2.02 2.27 1ioxA12 PRO 9 HG2 0.21 -0.09 0.00 -0.04 2.03 2.11 1ioxA12 PRO 9 HG3 0.12 0.09 0.09 -0.04 2.03 2.28 1ioxA12 PRO 9 HD2 0.14 0.05 0.21 -0.04 3.68 4.04 1ioxA12 PRO 9 HD3 0.07 0.37 0.32 -0.04 3.65 4.37 1ioxA12 LYS 10 H -0.02 0.16 0.19 -0.55 8.42 8.19 1ioxA12 LYS 10 HA -0.11 0.23 0.49 -0.75 4.32 4.18 1ioxA12 LYS 10 HB2 -0.05 -0.08 0.19 -0.04 1.87 1.89 1ioxA12 LYS 10 HB3 -0.09 0.06 0.03 -0.04 1.79 1.75 1ioxA12 LYS 10 HG2 -0.05 0.10 0.10 -0.04 1.46 1.56 1ioxA12 LYS 10 HG3 -0.04 0.02 0.10 -0.04 1.46 1.50 1ioxA12 LYS 10 HD2 -0.02 -0.00 0.06 -0.04 1.69 1.69 1ioxA12 LYS 10 HD3 -0.03 -0.04 0.08 -0.04 1.68 1.65 1ioxA12 LYS 10 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.94 1ioxA12 LYS 10 HE3 -0.02 0.07 0.04 -0.04 2.99 3.03 1ioxA12 GLN 11 H -0.07 0.05 -0.15 -0.55 8.47 7.76 1ioxA12 GLN 11 HA -0.24 0.09 0.33 -0.75 4.36 3.79 1ioxA12 GLN 11 HB2 -0.06 -0.07 0.05 -0.04 2.15 2.04 1ioxA12 GLN 11 HB3 -0.25 0.05 -0.02 -0.04 2.02 1.76 1ioxA12 GLN 11 HG2 -0.11 0.04 0.04 -0.04 2.40 2.34 1ioxA12 GLN 11 HG3 -0.06 -0.04 0.04 -0.04 2.39 2.30 1ioxA12 GLN 11 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1ioxA12 GLN 11 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1ioxA12 TYR 12 H -0.02 0.20 -0.81 -0.55 8.29 7.11 1ioxA12 TYR 12 HA -0.05 0.17 0.82 -0.75 4.56 4.75 1ioxA12 TYR 12 HB2 -0.01 -0.01 -0.03 -0.04 3.06 2.96 1ioxA12 TYR 12 HB3 0.07 -0.01 0.03 -0.04 2.98 3.03 1ioxA12 TYR 12 HD2 0.04 -0.03 -0.01 -0.04 7.15 7.10 1ioxA12 TYR 12 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.79 1ioxA12 LYS 13 H -0.22 0.24 -0.20 -0.55 8.42 7.68 1ioxA12 LYS 13 HA -0.92 0.03 0.60 -0.75 4.32 3.28 1ioxA12 LYS 13 HB2 -0.16 0.01 0.20 -0.04 1.87 1.89 1ioxA12 LYS 13 HB3 -0.22 0.11 0.35 -0.04 1.79 2.00 1ioxA12 LYS 13 HG2 -0.14 0.12 0.14 -0.04 1.46 1.54 1ioxA12 LYS 13 HG3 -0.08 -0.13 0.02 -0.04 1.46 1.23 1ioxA12 LYS 13 HD2 0.01 -0.11 0.23 -0.04 1.69 1.78 1ioxA12 LYS 13 HD3 -0.02 0.02 -0.11 -0.04 1.68 1.52 1ioxA12 LYS 13 HE2 -0.07 -0.13 0.11 -0.04 2.99 2.86 1ioxA12 LYS 13 HE3 -0.05 0.21 0.21 -0.04 2.99 3.31 1ioxA12 HIS 14 H -0.34 0.36 -0.56 -0.55 8.41 7.31 1ioxA12 HIS 14 HA -0.13 0.16 0.48 -0.75 4.63 4.39 1ioxA12 HIS 14 HB2 -0.06 0.02 -0.01 -0.04 3.26 3.18 1ioxA12 HIS 14 HB3 -0.02 -0.02 -0.03 -0.04 3.20 3.09 1ioxA12 HIS 14 HD2 -0.06 0.01 -0.02 -0.04 6.97 6.86 1ioxA12 HIS 14 HE1 -0.09 -0.02 -0.00 -0.04 7.75 7.59 1ioxA12 TYR 15 H -0.84 0.13 -0.19 -0.55 8.29 6.83 1ioxA12 TYR 15 HA 0.07 0.12 0.55 -0.75 4.56 4.55 1ioxA12 TYR 15 HB2 0.05 0.00 0.06 -0.04 3.06 3.14 1ioxA12 TYR 15 HB3 0.08 -0.01 0.02 -0.04 2.98 3.02 1ioxA12 TYR 15 HD2 0.08 0.00 -0.34 -0.04 7.15 6.85 1ioxA12 TYR 15 HE2 0.09 0.00 -0.07 -0.04 6.85 6.83 1ioxA12 CYS 16 H -0.21 0.22 -0.82 -0.55 8.50 7.13 1ioxA12 CYS 16 HA 0.11 0.08 0.37 -0.75 4.58 4.38 1ioxA12 CYS 16 HB2 0.21 -0.10 -0.31 -0.04 2.97 2.74 1ioxA12 CYS 16 HB3 0.07 -0.01 -0.27 -0.04 2.97 2.72 1ioxA12 ILE 17 H 0.05 0.47 0.04 -0.55 8.25 8.26 1ioxA12 ILE 17 HA -0.01 0.07 0.47 -0.75 4.18 3.96 1ioxA12 ILE 17 HB 0.06 0.21 0.12 -0.04 1.89 2.24 1ioxA12 ILE 17 HG12 0.03 -0.02 0.02 -0.04 1.49 1.47 1ioxA12 ILE 17 HG13 0.04 0.04 -0.01 -0.04 1.21 1.24 1ioxA12 ILE 17 HG23 0.02 -0.00 -0.01 -0.04 0.93 0.90 1ioxA12 ILE 17 HD13 0.03 -0.04 -0.06 -0.04 0.88 0.77 1ioxA12 LYS 18 H 0.06 0.46 0.14 -0.55 8.42 8.52 1ioxA12 LYS 18 HA 0.00 0.14 0.72 -0.75 4.32 4.43 1ioxA12 LYS 18 HB2 0.04 -0.07 0.14 -0.04 1.87 1.94 1ioxA12 LYS 18 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 1ioxA12 LYS 18 HG2 0.15 0.00 0.19 -0.04 1.46 1.77 1ioxA12 LYS 18 HG3 0.15 -0.15 0.19 -0.04 1.46 1.61 1ioxA12 LYS 18 HD2 0.09 0.09 -0.13 -0.04 1.69 1.69 1ioxA12 LYS 18 HD3 0.19 0.08 -0.20 -0.04 1.68 1.71 1ioxA12 LYS 18 HE2 0.10 -0.02 -0.10 -0.04 2.99 2.92 1ioxA12 LYS 18 HE3 0.09 -0.09 0.01 -0.04 2.99 2.96 1ioxA12 GLY 19 H -0.02 0.60 -0.26 -0.55 8.43 8.20 1ioxA12 GLY 19 HA2 -0.11 -0.10 0.61 -0.51 4.01 3.89 1ioxA12 GLY 19 HA3 -0.10 0.01 0.23 -0.51 4.01 3.63 1ioxA12 ARG 20 H -0.05 0.19 0.18 -0.55 8.46 8.23 1ioxA12 ARG 20 HA 0.03 0.21 0.93 -0.75 4.34 4.75 1ioxA12 ARG 20 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.85 1ioxA12 ARG 20 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.70 1ioxA12 ARG 20 HG2 -0.03 0.07 0.14 -0.04 1.67 1.80 1ioxA12 ARG 20 HG3 -0.02 -0.03 -0.06 -0.04 1.67 1.52 1ioxA12 ARG 20 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.01 1ioxA12 ARG 20 HD3 -0.06 -0.00 -0.14 -0.04 3.22 2.98 1ioxA12 CYS 21 H 0.11 0.24 0.22 -0.55 8.50 8.52 1ioxA12 CYS 21 HA -0.00 0.16 1.13 -0.75 4.58 5.11 1ioxA12 CYS 21 HB2 0.14 -0.04 -0.10 -0.04 2.97 2.92 1ioxA12 CYS 21 HB3 0.33 0.00 0.07 -0.04 2.97 3.33 1ioxA12 ARG 22 H -0.06 0.53 0.29 -0.55 8.46 8.66 1ioxA12 ARG 22 HA 0.05 0.21 0.92 -0.75 4.34 4.76 1ioxA12 ARG 22 HB2 -0.15 0.05 0.22 -0.04 1.90 1.98 1ioxA12 ARG 22 HB3 -0.14 -0.07 -0.00 -0.04 1.80 1.56 1ioxA12 ARG 22 HG2 -0.02 -0.05 -0.30 -0.04 1.67 1.27 1ioxA12 ARG 22 HG3 -0.09 0.02 -0.06 -0.04 1.67 1.50 1ioxA12 ARG 22 HD2 0.03 -0.07 -0.13 -0.04 3.22 3.02 1ioxA12 ARG 22 HD3 0.05 0.01 -0.22 -0.04 3.22 3.02 1ioxA12 PHE 23 H 0.19 0.51 0.29 -0.55 8.34 8.77 1ioxA12 PHE 23 HA -0.04 0.15 0.87 -0.75 4.62 4.84 1ioxA12 PHE 23 HB2 -0.02 0.02 -0.00 -0.04 3.15 3.10 1ioxA12 PHE 23 HB3 -0.01 -0.03 0.11 -0.04 3.06 3.08 1ioxA12 PHE 23 HD2 -0.03 0.01 -0.40 -0.04 7.28 6.82 1ioxA12 PHE 23 HE2 -0.03 0.03 -0.10 -0.04 7.38 7.24 1ioxA12 PHE 23 HZ -0.03 0.01 -0.08 -0.04 7.32 7.19 1ioxA12 VAL 24 H -0.04 0.55 0.21 -0.55 8.24 8.41 1ioxA12 VAL 24 HA 0.30 0.01 0.68 -0.75 4.13 4.37 1ioxA12 VAL 24 HB 0.07 0.27 0.10 -0.04 2.12 2.52 1ioxA12 VAL 24 HG13 0.32 -0.05 -0.03 -0.04 0.97 1.16 1ioxA12 VAL 24 HG23 -0.09 0.06 0.05 -0.04 0.95 0.93 1ioxA12 VAL 25 H 0.16 0.16 0.12 -0.55 8.24 8.13 1ioxA12 VAL 25 HA 0.15 0.13 0.41 -0.75 4.13 4.06 1ioxA12 VAL 25 HB 0.08 -0.10 0.18 -0.04 2.12 2.24 1ioxA12 VAL 25 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1ioxA12 VAL 25 HG23 0.03 0.03 -0.03 -0.04 0.95 0.95 1ioxA12 ALA 26 H 0.08 0.10 0.05 -0.55 8.40 8.09 1ioxA12 ALA 26 HA 0.06 0.05 0.34 -0.75 4.34 4.03 1ioxA12 ALA 26 HB3 0.08 0.00 0.07 -0.04 1.41 1.51 1ioxA12 GLU 27 H 0.08 -0.04 -0.58 -0.55 8.60 7.51 1ioxA12 GLU 27 HA 0.04 0.18 0.72 -0.75 4.29 4.47 1ioxA12 GLU 27 HB2 0.06 -0.07 -0.04 -0.04 2.09 1.99 1ioxA12 GLU 27 HB3 0.05 -0.02 0.11 -0.04 1.99 2.08 1ioxA12 GLU 27 HG2 0.02 0.07 -0.01 -0.04 2.34 2.37 1ioxA12 GLU 27 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 1ioxA12 GLN 28 H 0.06 0.30 -0.22 -0.55 8.47 8.07 1ioxA12 GLN 28 HA 0.19 0.10 0.38 -0.75 4.36 4.27 1ioxA12 GLN 28 HB2 0.05 -0.01 0.16 -0.04 2.15 2.32 1ioxA12 GLN 28 HB3 0.05 -0.04 0.17 -0.04 2.02 2.16 1ioxA12 GLN 28 HG2 0.10 -0.06 0.04 -0.04 2.40 2.44 1ioxA12 GLN 28 HG3 0.22 -0.01 0.06 -0.04 2.39 2.62 1ioxA12 GLN 28 HE21 0.05 -0.05 0.05 -0.04 6.97 6.98 1ioxA12 GLN 28 HE22 0.04 -0.03 0.03 -0.04 7.69 7.70 1ioxA12 THR 29 H -0.07 0.27 0.25 -0.55 8.28 8.19 1ioxA12 THR 29 HA -0.20 0.13 0.77 -0.75 4.39 4.34 1ioxA12 THR 29 HB -0.08 0.09 -0.21 -0.04 4.32 4.09 1ioxA12 THR 29 HG23 -0.09 -0.08 0.23 -0.04 1.22 1.24 1ioxA12 PRO 30 HA -1.06 0.04 0.52 -0.51 4.44 3.42 1ioxA12 PRO 30 HB2 -0.40 0.01 0.09 -0.04 2.28 1.94 1ioxA12 PRO 30 HB3 -0.91 0.01 0.05 -0.04 2.02 1.13 1ioxA12 PRO 30 HG2 -0.25 0.03 0.14 -0.04 2.03 1.91 1ioxA12 PRO 30 HG3 -0.24 0.04 0.06 -0.04 2.03 1.84 1ioxA12 PRO 30 HD2 -0.25 0.13 0.15 -0.04 3.68 3.67 1ioxA12 PRO 30 HD3 -0.35 0.15 0.00 -0.04 3.65 3.41 1ioxA12 SER 31 H -0.31 0.55 0.33 -0.55 8.46 8.50 1ioxA12 SER 31 HA -0.18 0.09 0.65 -0.75 4.49 4.30 1ioxA12 SER 31 HB2 -0.15 -0.02 0.07 -0.04 3.95 3.81 1ioxA12 SER 31 HB3 -0.19 0.01 0.09 -0.04 3.93 3.79 1ioxA12 CYS 32 H -0.16 0.25 0.14 -0.55 8.50 8.18 1ioxA12 CYS 32 HA -0.08 -0.01 0.63 -0.75 4.58 4.36 1ioxA12 CYS 32 HB2 -0.08 0.04 -0.13 -0.04 2.97 2.76 1ioxA12 CYS 32 HB3 -0.33 0.00 -0.06 -0.04 2.97 2.54 1ioxA12 VAL 33 H -0.02 0.41 0.20 -0.55 8.24 8.28 1ioxA12 VAL 33 HA -0.07 0.11 0.89 -0.75 4.13 4.31 1ioxA12 VAL 33 HB -0.06 0.19 0.19 -0.04 2.12 2.40 1ioxA12 VAL 33 HG13 -0.07 -0.04 -0.02 -0.04 0.97 0.80 1ioxA12 VAL 33 HG23 -0.08 0.04 -0.26 -0.04 0.95 0.61 1ioxA12 CYS 34 H -0.19 0.15 0.09 -0.55 8.50 8.00 1ioxA12 CYS 34 HA -0.31 0.06 0.80 -0.75 4.58 4.38 1ioxA12 CYS 34 HB2 -1.35 0.02 -0.09 -0.04 2.97 1.52 1ioxA12 CYS 34 HB3 -1.64 0.04 -0.04 -0.04 2.97 1.29 1ioxA12 ASP 35 H -0.39 0.52 0.30 -0.55 8.40 8.28 1ioxA12 ASP 35 HA -0.09 -0.04 0.37 -0.75 4.63 4.11 1ioxA12 ASP 35 HB2 -0.03 0.14 0.17 -0.04 2.71 2.95 1ioxA12 ASP 35 HB3 0.03 -0.09 -0.08 -0.04 2.70 2.51 1ioxA12 GLU 36 H -0.03 0.12 0.23 -0.55 8.60 8.37 1ioxA12 GLU 36 HA 0.07 0.08 0.37 -0.75 4.29 4.06 1ioxA12 GLU 36 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 1ioxA12 GLU 36 HB3 0.04 0.01 0.01 -0.04 1.99 1.99 1ioxA12 GLU 36 HG2 0.04 0.03 0.12 -0.04 2.34 2.49 1ioxA12 GLU 36 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1ioxA12 GLY 37 H 0.07 -0.02 -0.48 -0.55 8.43 7.45 1ioxA12 GLY 37 HA2 0.08 0.17 0.64 -0.51 4.01 4.39 1ioxA12 GLY 37 HA3 0.07 -0.06 0.32 -0.51 4.01 3.83 1ioxA12 TYR 38 H 0.39 0.48 -0.50 -0.55 8.29 8.11 1ioxA12 TYR 38 HA -0.00 -0.08 0.97 -0.75 4.56 4.69 1ioxA12 TYR 38 HB2 0.01 0.07 0.16 -0.04 3.06 3.25 1ioxA12 TYR 38 HB3 0.01 0.01 -0.04 -0.04 2.98 2.91 1ioxA12 TYR 38 HD2 0.01 0.08 -0.07 -0.04 7.15 7.13 1ioxA12 TYR 38 HE2 0.01 -0.05 -0.16 -0.04 6.85 6.61 1ioxA12 ILE 39 H -0.19 0.61 -0.01 -0.55 8.25 8.10 1ioxA12 ILE 39 HA -0.55 0.17 0.69 -0.75 4.18 3.73 1ioxA12 ILE 39 HB -0.14 -0.07 -0.29 -0.04 1.89 1.36 1ioxA12 ILE 39 HG12 -0.15 0.12 -0.11 -0.04 1.49 1.31 1ioxA12 ILE 39 HG13 -0.11 -0.14 -1.07 -0.04 1.21 -0.14 1ioxA12 ILE 39 HG23 -0.13 -0.05 -0.06 -0.04 0.93 0.64 1ioxA12 ILE 39 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 1ioxA12 GLY 40 H -0.28 0.19 0.09 -0.55 8.43 7.89 1ioxA12 GLY 40 HA2 -0.09 0.06 0.37 -0.51 4.01 3.84 1ioxA12 GLY 40 HA3 -0.09 0.03 0.94 -0.51 4.01 4.38 1ioxA12 ALA 41 H -0.02 0.14 0.18 -0.55 8.40 8.15 1ioxA12 ALA 41 HA 0.03 0.19 0.58 -0.75 4.34 4.39 1ioxA12 ALA 41 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1ioxA12 ARG 42 H 0.04 0.00 0.03 -0.55 8.46 7.98 1ioxA12 ARG 42 HA 0.10 0.32 0.56 -0.75 4.34 4.56 1ioxA12 ARG 42 HB2 0.04 -0.08 0.03 -0.04 1.90 1.85 1ioxA12 ARG 42 HB3 0.06 0.10 0.07 -0.04 1.80 1.99 1ioxA12 ARG 42 HG2 0.05 -0.06 -0.18 -0.04 1.67 1.43 1ioxA12 ARG 42 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 1ioxA12 ARG 42 HD2 0.07 0.10 -0.02 -0.04 3.22 3.32 1ioxA12 ARG 42 HD3 0.05 0.01 -0.04 -0.04 3.22 3.19 1ioxA12 CYS 43 H 0.15 0.11 -0.94 -0.55 8.50 7.27 1ioxA12 CYS 43 HA 0.44 0.14 0.10 -0.75 4.58 4.50 1ioxA12 CYS 43 HB2 0.11 -0.03 0.15 -0.04 2.97 3.16 1ioxA12 CYS 43 HB3 0.16 0.05 -0.08 -0.04 2.97 3.07 1ioxA12 GLU 44 H 0.05 -0.11 -0.12 -0.55 8.60 7.87 1ioxA12 GLU 44 HA 0.04 0.17 0.68 -0.75 4.29 4.43 1ioxA12 GLU 44 HB2 0.03 -0.04 -0.05 -0.04 2.09 1.99 1ioxA12 GLU 44 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 1ioxA12 GLU 44 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1ioxA12 GLU 44 HG3 0.01 0.06 0.12 -0.04 2.34 2.50 1ioxA12 ARG 45 H -0.01 0.09 0.18 -0.55 8.46 8.17 1ioxA12 ARG 45 HA -0.02 0.16 0.79 -0.75 4.34 4.52 1ioxA12 ARG 45 HB2 -0.07 -0.08 0.00 -0.04 1.90 1.72 1ioxA12 ARG 45 HB3 -0.09 -0.04 -0.10 -0.04 1.80 1.53 1ioxA12 ARG 45 HG2 -0.05 0.07 0.09 -0.04 1.67 1.73 1ioxA12 ARG 45 HG3 -0.04 -0.07 -0.05 -0.04 1.67 1.47 1ioxA12 ARG 45 HD2 -0.07 -0.08 -0.08 -0.04 3.22 2.96 1ioxA12 ARG 45 HD3 -0.07 0.08 -0.03 -0.04 3.22 3.16 1ioxA12 VAL 46 H -0.04 0.22 0.22 -0.55 8.24 8.09 1ioxA12 VAL 46 HA 0.04 0.11 0.99 -0.75 4.13 4.52 1ioxA12 VAL 46 HB 0.03 0.07 -0.13 -0.04 2.12 2.05 1ioxA12 VAL 46 HG13 -0.02 0.02 0.06 -0.04 0.97 0.99 1ioxA12 VAL 46 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.93 1ioxA12 ASP 47 H 0.04 0.58 0.16 -0.55 8.40 8.62 1ioxA12 ASP 47 HA -0.03 0.11 0.57 -0.75 4.63 4.52 1ioxA12 ASP 47 HB2 0.00 0.01 -0.28 -0.04 2.71 2.40 1ioxA12 ASP 47 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 1ioxA12 LEU 48 H -0.01 0.21 -0.64 -0.55 8.37 7.38 1ioxA12 LEU 48 HA 0.06 0.15 0.77 -0.75 4.35 4.58 1ioxA12 LEU 48 HB2 0.06 0.02 -0.11 -0.04 1.64 1.56 1ioxA12 LEU 48 HB3 0.10 -0.11 -0.07 -0.04 1.64 1.52 1ioxA12 LEU 48 HG 0.05 0.28 -0.25 -0.04 1.64 1.68 1ioxA12 LEU 48 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 1ioxA12 LEU 48 HD23 0.08 -0.03 0.04 -0.04 0.89 0.94 1ioxA12 PHE 49 H 0.23 0.05 0.10 -0.55 8.34 8.16 1ioxA12 PHE 49 HA 0.01 0.18 0.65 -0.75 4.62 4.71 1ioxA12 PHE 49 HB2 0.05 -0.03 0.15 -0.04 3.15 3.28 1ioxA12 PHE 49 HB3 0.08 -0.03 0.09 -0.04 3.06 3.16 1ioxA12 PHE 49 HD2 0.01 0.01 -0.04 -0.04 7.28 7.21 1ioxA12 PHE 49 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 1ioxA12 PHE 49 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 1ioxA12 TYR 50 H 0.35 -0.00 0.03 -0.55 8.29 8.12 1ioxA12 TYR 50 HA 0.11 0.20 0.40 -0.75 4.56 4.52 1ioxA12 TYR 50 HB2 0.07 -0.03 0.07 -0.04 3.06 3.13 1ioxA12 TYR 50 HB3 0.06 0.02 0.07 -0.04 2.98 3.08 1ioxA12 TYR 50 HD2 0.03 -0.01 0.00 -0.04 7.15 7.13 1ioxA12 TYR 50 HE2 0.01 0.00 0.00 -0.04 6.85 6.83