============================================================================= 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 3.498 15.789 -6.383 -99.200 -91.000 PHE 5 1.000 -2.864 10.721 -6.258 -99.200 -91.000 TYR 12 0.840 -2.288 6.360 10.577 -99.200 -91.000 HIS 14 0.900 -0.920 -0.915 12.739 -99.200 -91.000 TYR 15 0.840 -3.819 0.040 5.562 -99.200 -91.000 PHE 23 1.000 -6.760 8.043 3.368 -99.200 -91.000 TYR 38 0.840 -0.448 -9.403 -2.095 -99.200 -91.000 PHE 49 1.000 6.087 -21.657 -4.827 -99.200 -91.000 TYR 50 0.840 8.491 -17.975 -11.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioxA9 ARG 1 HA 0.03 -0.07 0.17 -0.75 4.34 3.71 1ioxA9 ARG 1 HB2 0.04 -0.01 0.06 -0.04 1.90 1.94 1ioxA9 ARG 1 HB3 0.06 -0.01 0.00 -0.04 1.80 1.81 1ioxA9 ARG 1 HG2 0.02 0.00 0.00 -0.04 1.67 1.66 1ioxA9 ARG 1 HG3 0.02 -0.01 0.01 -0.04 1.67 1.66 1ioxA9 ARG 1 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 1ioxA9 ARG 1 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 1ioxA9 LYS 2 H 0.04 0.08 0.04 -0.55 8.42 8.02 1ioxA9 LYS 2 HA 0.05 -0.03 0.37 -0.75 4.32 3.96 1ioxA9 LYS 2 HB2 0.04 0.18 -0.22 -0.04 1.87 1.82 1ioxA9 LYS 2 HB3 0.04 0.01 0.12 -0.04 1.79 1.92 1ioxA9 LYS 2 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 1ioxA9 LYS 2 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.40 1ioxA9 LYS 2 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 1ioxA9 LYS 2 HD3 0.02 0.07 -0.11 -0.04 1.68 1.62 1ioxA9 LYS 2 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ioxA9 LYS 2 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1ioxA9 GLY 3 H 0.05 0.28 0.43 -0.55 8.43 8.65 1ioxA9 GLY 3 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1ioxA9 GLY 3 HA3 0.21 0.01 0.40 -0.51 4.01 4.13 1ioxA9 HIS 4 H -0.60 0.15 0.02 -0.55 8.41 7.44 1ioxA9 HIS 4 HA -0.12 0.20 0.92 -0.75 4.63 4.87 1ioxA9 HIS 4 HB2 -0.23 -0.03 0.10 -0.04 3.26 3.07 1ioxA9 HIS 4 HB3 -0.16 -0.00 0.23 -0.04 3.20 3.21 1ioxA9 HIS 4 HD2 -0.07 0.05 -0.21 -0.04 6.97 6.69 1ioxA9 HIS 4 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.67 1ioxA9 PHE 5 H 0.05 0.14 -0.13 -0.55 8.34 7.85 1ioxA9 PHE 5 HA 0.06 0.10 0.77 -0.75 4.62 4.79 1ioxA9 PHE 5 HB2 0.02 0.03 -0.05 -0.04 3.15 3.11 1ioxA9 PHE 5 HB3 0.05 0.01 -0.01 -0.04 3.06 3.06 1ioxA9 PHE 5 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.14 1ioxA9 PHE 5 HE2 0.01 0.06 -0.05 -0.04 7.38 7.36 1ioxA9 PHE 5 HZ 0.01 0.06 -0.02 -0.04 7.32 7.34 1ioxA9 SER 6 H 0.28 0.30 0.12 -0.55 8.46 8.62 1ioxA9 SER 6 HA 0.09 0.16 0.93 -0.75 4.49 4.92 1ioxA9 SER 6 HB2 0.14 0.16 0.17 -0.04 3.95 4.38 1ioxA9 SER 6 HB3 0.06 0.02 0.02 -0.04 3.93 3.99 1ioxA9 ARG 7 H 0.07 0.16 0.13 -0.55 8.46 8.26 1ioxA9 ARG 7 HA 0.08 0.17 0.79 -0.75 4.34 4.63 1ioxA9 ARG 7 HB2 0.05 -0.01 0.00 -0.04 1.90 1.89 1ioxA9 ARG 7 HB3 0.05 -0.03 0.12 -0.04 1.80 1.89 1ioxA9 ARG 7 HG2 0.04 0.06 -0.29 -0.04 1.67 1.44 1ioxA9 ARG 7 HG3 0.05 0.00 -0.00 -0.04 1.67 1.68 1ioxA9 ARG 7 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1ioxA9 ARG 7 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.14 1ioxA9 CYS 8 H 0.12 0.50 0.34 -0.55 8.50 8.92 1ioxA9 CYS 8 HA 0.13 0.04 0.48 -0.75 4.58 4.47 1ioxA9 CYS 8 HB2 0.23 0.14 0.28 -0.04 2.97 3.58 1ioxA9 CYS 8 HB3 0.21 0.02 0.01 -0.04 2.97 3.17 1ioxA9 PRO 9 HA 0.03 0.15 0.44 -0.51 4.44 4.55 1ioxA9 PRO 9 HB2 0.00 -0.14 0.12 -0.04 2.28 2.23 1ioxA9 PRO 9 HB3 0.04 0.12 0.16 -0.04 2.02 2.29 1ioxA9 PRO 9 HG2 0.17 -0.11 0.07 -0.04 2.03 2.11 1ioxA9 PRO 9 HG3 0.13 0.10 0.11 -0.04 2.03 2.33 1ioxA9 PRO 9 HD2 0.27 0.05 0.23 -0.04 3.68 4.19 1ioxA9 PRO 9 HD3 0.12 0.31 0.30 -0.04 3.65 4.34 1ioxA9 LYS 10 H -0.03 0.17 0.18 -0.55 8.42 8.19 1ioxA9 LYS 10 HA -0.12 0.18 0.41 -0.75 4.32 4.04 1ioxA9 LYS 10 HB2 -0.06 -0.06 0.19 -0.04 1.87 1.91 1ioxA9 LYS 10 HB3 -0.09 0.04 -0.01 -0.04 1.79 1.69 1ioxA9 LYS 10 HG2 -0.05 0.03 0.10 -0.04 1.46 1.49 1ioxA9 LYS 10 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.44 1ioxA9 LYS 10 HD2 -0.10 -0.03 0.06 -0.04 1.69 1.59 1ioxA9 LYS 10 HD3 -0.11 0.10 0.13 -0.04 1.68 1.77 1ioxA9 LYS 10 HE2 -0.04 -0.01 0.05 -0.04 2.99 2.95 1ioxA9 LYS 10 HE3 -0.04 -0.05 0.03 -0.04 2.99 2.90 1ioxA9 GLN 11 H -0.10 0.00 -0.42 -0.55 8.47 7.40 1ioxA9 GLN 11 HA -0.20 0.09 0.36 -0.75 4.36 3.86 1ioxA9 GLN 11 HB2 -0.14 -0.05 0.08 -0.04 2.15 2.00 1ioxA9 GLN 11 HB3 -0.37 0.02 -0.03 -0.04 2.02 1.61 1ioxA9 GLN 11 HG2 -0.15 0.02 0.07 -0.04 2.40 2.29 1ioxA9 GLN 11 HG3 -0.18 -0.00 0.01 -0.04 2.39 2.18 1ioxA9 GLN 11 HE21 -0.75 -0.02 -0.08 -0.04 6.97 6.08 1ioxA9 GLN 11 HE22 -1.33 0.00 -0.09 -0.04 7.69 6.23 1ioxA9 TYR 12 H -0.05 0.32 -0.34 -0.55 8.29 7.67 1ioxA9 TYR 12 HA 0.01 0.16 0.76 -0.75 4.56 4.74 1ioxA9 TYR 12 HB2 0.02 0.04 0.06 -0.04 3.06 3.14 1ioxA9 TYR 12 HB3 0.16 -0.02 0.14 -0.04 2.98 3.21 1ioxA9 TYR 12 HD2 0.07 -0.00 0.02 -0.04 7.15 7.20 1ioxA9 TYR 12 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 1ioxA9 LYS 13 H -0.35 0.33 -0.51 -0.55 8.42 7.33 1ioxA9 LYS 13 HA -0.76 0.06 0.58 -0.75 4.32 3.44 1ioxA9 LYS 13 HB2 -0.22 -0.08 0.18 -0.04 1.87 1.71 1ioxA9 LYS 13 HB3 -0.24 0.07 0.30 -0.04 1.79 1.88 1ioxA9 LYS 13 HG2 -0.10 0.11 0.13 -0.04 1.46 1.55 1ioxA9 LYS 13 HG3 -0.18 -0.06 0.09 -0.04 1.46 1.27 1ioxA9 LYS 13 HD2 0.00 -0.04 -0.22 -0.04 1.69 1.40 1ioxA9 LYS 13 HD3 -0.06 -0.18 -0.43 -0.04 1.68 0.97 1ioxA9 LYS 13 HE2 -0.00 0.20 0.05 -0.04 2.99 3.19 1ioxA9 LYS 13 HE3 0.03 -0.11 0.10 -0.04 2.99 2.97 1ioxA9 HIS 14 H -0.43 0.24 -0.75 -0.55 8.41 6.94 1ioxA9 HIS 14 HA -0.11 0.15 0.50 -0.75 4.63 4.42 1ioxA9 HIS 14 HB2 -0.03 -0.00 0.01 -0.04 3.26 3.20 1ioxA9 HIS 14 HB3 -0.01 -0.02 0.02 -0.04 3.20 3.14 1ioxA9 HIS 14 HD2 -0.03 -0.03 0.06 -0.04 6.97 6.92 1ioxA9 HIS 14 HE1 -0.06 -0.06 -0.01 -0.04 7.75 7.58 1ioxA9 TYR 15 H -0.82 0.16 -0.16 -0.55 8.29 6.92 1ioxA9 TYR 15 HA 0.08 0.12 0.56 -0.75 4.56 4.57 1ioxA9 TYR 15 HB2 0.05 -0.01 0.07 -0.04 3.06 3.13 1ioxA9 TYR 15 HB3 0.08 -0.02 0.02 -0.04 2.98 3.02 1ioxA9 TYR 15 HD2 0.08 -0.02 -0.34 -0.04 7.15 6.83 1ioxA9 TYR 15 HE2 0.08 -0.04 -0.05 -0.04 6.85 6.80 1ioxA9 CYS 16 H -0.21 0.23 -0.78 -0.55 8.50 7.19 1ioxA9 CYS 16 HA 0.11 0.08 0.44 -0.75 4.58 4.45 1ioxA9 CYS 16 HB2 0.23 -0.08 -0.29 -0.04 2.97 2.79 1ioxA9 CYS 16 HB3 0.08 -0.01 -0.21 -0.04 2.97 2.79 1ioxA9 ILE 17 H 0.06 0.41 0.11 -0.55 8.25 8.28 1ioxA9 ILE 17 HA -0.02 0.13 0.62 -0.75 4.18 4.15 1ioxA9 ILE 17 HB 0.06 0.21 0.17 -0.04 1.89 2.29 1ioxA9 ILE 17 HG12 0.04 0.05 -0.03 -0.04 1.49 1.51 1ioxA9 ILE 17 HG13 0.04 -0.12 -0.07 -0.04 1.21 1.02 1ioxA9 ILE 17 HG23 0.03 -0.03 0.02 -0.04 0.93 0.91 1ioxA9 ILE 17 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1ioxA9 LYS 18 H 0.07 0.45 0.21 -0.55 8.42 8.60 1ioxA9 LYS 18 HA 0.02 0.17 0.73 -0.75 4.32 4.48 1ioxA9 LYS 18 HB2 0.05 -0.06 0.16 -0.04 1.87 1.99 1ioxA9 LYS 18 HB3 0.06 0.08 0.11 -0.04 1.79 2.00 1ioxA9 LYS 18 HG2 0.18 -0.03 0.08 -0.04 1.46 1.65 1ioxA9 LYS 18 HG3 0.14 -0.17 0.18 -0.04 1.46 1.58 1ioxA9 LYS 18 HD2 0.13 0.17 -0.39 -0.04 1.69 1.56 1ioxA9 LYS 18 HD3 0.27 -0.12 -0.05 -0.04 1.68 1.74 1ioxA9 LYS 18 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 1ioxA9 LYS 18 HE3 0.09 0.09 -0.16 -0.04 2.99 2.97 1ioxA9 GLY 19 H -0.00 0.47 -0.64 -0.55 8.43 7.71 1ioxA9 GLY 19 HA2 -0.09 -0.02 0.90 -0.51 4.01 4.30 1ioxA9 GLY 19 HA3 -0.07 -0.03 0.14 -0.51 4.01 3.54 1ioxA9 ARG 20 H -0.04 0.24 0.21 -0.55 8.46 8.31 1ioxA9 ARG 20 HA 0.04 0.16 0.76 -0.75 4.34 4.54 1ioxA9 ARG 20 HB2 -0.01 0.00 0.10 -0.04 1.90 1.95 1ioxA9 ARG 20 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1ioxA9 ARG 20 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 1ioxA9 ARG 20 HG3 -0.00 0.01 -0.27 -0.04 1.67 1.37 1ioxA9 ARG 20 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.10 1ioxA9 ARG 20 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1ioxA9 CYS 21 H 0.11 0.20 0.19 -0.55 8.50 8.46 1ioxA9 CYS 21 HA 0.01 0.14 1.11 -0.75 4.58 5.09 1ioxA9 CYS 21 HB2 0.28 0.01 -0.10 -0.04 2.97 3.12 1ioxA9 CYS 21 HB3 0.32 -0.04 0.16 -0.04 2.97 3.37 1ioxA9 ARG 22 H -0.05 0.42 0.23 -0.55 8.46 8.50 1ioxA9 ARG 22 HA 0.05 0.17 0.80 -0.75 4.34 4.60 1ioxA9 ARG 22 HB2 -0.13 0.03 0.22 -0.04 1.90 1.98 1ioxA9 ARG 22 HB3 -0.14 -0.04 0.02 -0.04 1.80 1.60 1ioxA9 ARG 22 HG2 0.01 0.01 -0.16 -0.04 1.67 1.48 1ioxA9 ARG 22 HG3 -0.04 0.02 -0.11 -0.04 1.67 1.50 1ioxA9 ARG 22 HD2 -0.12 -0.02 -0.07 -0.04 3.22 2.96 1ioxA9 ARG 22 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.07 1ioxA9 PHE 23 H 0.20 0.52 0.30 -0.55 8.34 8.80 1ioxA9 PHE 23 HA -0.05 0.04 0.75 -0.75 4.62 4.60 1ioxA9 PHE 23 HB2 -0.01 0.02 0.02 -0.04 3.15 3.14 1ioxA9 PHE 23 HB3 0.00 -0.03 0.07 -0.04 3.06 3.06 1ioxA9 PHE 23 HD2 -0.04 0.01 -0.39 -0.04 7.28 6.83 1ioxA9 PHE 23 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.23 1ioxA9 PHE 23 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 1ioxA9 VAL 24 H -0.08 0.54 0.14 -0.55 8.24 8.29 1ioxA9 VAL 24 HA 0.35 -0.06 0.61 -0.75 4.13 4.28 1ioxA9 VAL 24 HB 0.03 0.16 0.31 -0.04 2.12 2.58 1ioxA9 VAL 24 HG13 0.29 -0.08 -0.09 -0.04 0.97 1.05 1ioxA9 VAL 24 HG23 -0.18 0.02 0.02 -0.04 0.95 0.77 1ioxA9 VAL 25 H 0.21 0.14 0.14 -0.55 8.24 8.19 1ioxA9 VAL 25 HA 0.15 0.13 0.41 -0.75 4.13 4.07 1ioxA9 VAL 25 HB 0.07 -0.10 0.18 -0.04 2.12 2.24 1ioxA9 VAL 25 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1ioxA9 VAL 25 HG23 0.05 0.03 -0.03 -0.04 0.95 0.96 1ioxA9 ALA 26 H 0.08 0.11 0.06 -0.55 8.40 8.11 1ioxA9 ALA 26 HA 0.04 0.04 0.32 -0.75 4.34 3.99 1ioxA9 ALA 26 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 1ioxA9 GLU 27 H 0.12 -0.07 -0.93 -0.55 8.60 7.16 1ioxA9 GLU 27 HA 0.05 0.17 0.82 -0.75 4.29 4.57 1ioxA9 GLU 27 HB2 0.11 -0.11 -0.06 -0.04 2.09 1.99 1ioxA9 GLU 27 HB3 0.05 0.04 -0.00 -0.04 1.99 2.04 1ioxA9 GLU 27 HG2 0.04 0.12 -0.05 -0.04 2.34 2.41 1ioxA9 GLU 27 HG3 0.06 -0.05 -0.13 -0.04 2.34 2.18 1ioxA9 GLN 28 H 0.06 0.16 -0.04 -0.55 8.47 8.10 1ioxA9 GLN 28 HA 0.18 0.07 0.38 -0.75 4.36 4.23 1ioxA9 GLN 28 HB2 0.07 0.01 0.16 -0.04 2.15 2.35 1ioxA9 GLN 28 HB3 0.03 -0.03 0.19 -0.04 2.02 2.17 1ioxA9 GLN 28 HG2 0.05 -0.00 -0.04 -0.04 2.40 2.36 1ioxA9 GLN 28 HG3 0.18 -0.00 0.03 -0.04 2.39 2.56 1ioxA9 GLN 28 HE21 0.02 0.00 0.03 -0.04 6.97 6.99 1ioxA9 GLN 28 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 1ioxA9 THR 29 H -0.02 0.30 0.28 -0.55 8.28 8.29 1ioxA9 THR 29 HA -0.17 0.13 0.75 -0.75 4.39 4.35 1ioxA9 THR 29 HB -0.07 0.00 0.21 -0.04 4.32 4.43 1ioxA9 THR 29 HG23 -0.14 -0.02 -0.05 -0.04 1.22 0.96 1ioxA9 PRO 30 HA -1.12 -0.02 0.54 -0.51 4.44 3.32 1ioxA9 PRO 30 HB2 -0.49 0.03 -0.02 -0.04 2.28 1.75 1ioxA9 PRO 30 HB3 -1.52 0.00 0.05 -0.04 2.02 0.51 1ioxA9 PRO 30 HG2 -0.28 0.03 0.13 -0.04 2.03 1.87 1ioxA9 PRO 30 HG3 -0.28 0.03 0.04 -0.04 2.03 1.78 1ioxA9 PRO 30 HD2 -0.25 0.15 0.14 -0.04 3.68 3.68 1ioxA9 PRO 30 HD3 -0.36 0.11 -0.06 -0.04 3.65 3.30 1ioxA9 SER 31 H -0.31 0.43 0.21 -0.55 8.46 8.24 1ioxA9 SER 31 HA -0.19 0.15 0.91 -0.75 4.49 4.61 1ioxA9 SER 31 HB2 -0.22 0.22 0.25 -0.04 3.95 4.16 1ioxA9 SER 31 HB3 -0.16 -0.07 0.03 -0.04 3.93 3.69 1ioxA9 CYS 32 H -0.15 0.20 0.12 -0.55 8.50 8.11 1ioxA9 CYS 32 HA -0.09 0.07 0.81 -0.75 4.58 4.61 1ioxA9 CYS 32 HB2 -0.09 0.05 -0.11 -0.04 2.97 2.77 1ioxA9 CYS 32 HB3 -0.28 -0.01 -0.08 -0.04 2.97 2.56 1ioxA9 VAL 33 H -0.03 0.49 0.14 -0.55 8.24 8.29 1ioxA9 VAL 33 HA -0.09 0.10 0.83 -0.75 4.13 4.22 1ioxA9 VAL 33 HB -0.06 0.06 0.13 -0.04 2.12 2.21 1ioxA9 VAL 33 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.84 1ioxA9 VAL 33 HG23 -0.08 0.01 -0.37 -0.04 0.95 0.47 1ioxA9 CYS 34 H -0.24 0.14 0.06 -0.55 8.50 7.92 1ioxA9 CYS 34 HA -0.27 0.00 0.71 -0.75 4.58 4.27 1ioxA9 CYS 34 HB2 -1.64 0.05 -0.05 -0.04 2.97 1.30 1ioxA9 CYS 34 HB3 -1.35 0.01 -0.04 -0.04 2.97 1.54 1ioxA9 ASP 35 H -0.27 0.48 0.29 -0.55 8.40 8.35 1ioxA9 ASP 35 HA -0.06 -0.03 0.38 -0.75 4.63 4.16 1ioxA9 ASP 35 HB2 0.01 0.30 0.25 -0.04 2.71 3.23 1ioxA9 ASP 35 HB3 0.11 -0.09 -0.15 -0.04 2.70 2.52 1ioxA9 GLU 36 H -0.01 0.10 0.19 -0.55 8.60 8.34 1ioxA9 GLU 36 HA 0.06 0.10 0.40 -0.75 4.29 4.09 1ioxA9 GLU 36 HB2 0.03 -0.07 0.20 -0.04 2.09 2.20 1ioxA9 GLU 36 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 1ioxA9 GLU 36 HG2 -0.01 0.03 0.11 -0.04 2.34 2.44 1ioxA9 GLU 36 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 1ioxA9 GLY 37 H 0.09 0.03 -0.24 -0.55 8.43 7.76 1ioxA9 GLY 37 HA2 0.12 0.18 0.65 -0.51 4.01 4.45 1ioxA9 GLY 37 HA3 0.10 -0.02 0.35 -0.51 4.01 3.93 1ioxA9 TYR 38 H 0.43 0.56 -0.62 -0.55 8.29 8.11 1ioxA9 TYR 38 HA 0.04 0.07 0.92 -0.75 4.56 4.83 1ioxA9 TYR 38 HB2 0.03 0.03 0.08 -0.04 3.06 3.15 1ioxA9 TYR 38 HB3 0.03 -0.01 -0.02 -0.04 2.98 2.94 1ioxA9 TYR 38 HD2 0.03 0.07 -0.04 -0.04 7.15 7.16 1ioxA9 TYR 38 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 1ioxA9 ILE 39 H -0.11 0.56 -0.13 -0.55 8.25 8.02 1ioxA9 ILE 39 HA -0.48 0.20 0.71 -0.75 4.18 3.86 1ioxA9 ILE 39 HB -0.05 -0.10 -0.38 -0.04 1.89 1.32 1ioxA9 ILE 39 HG12 -0.04 -0.11 -1.11 -0.04 1.49 0.19 1ioxA9 ILE 39 HG13 0.01 -0.00 -0.40 -0.04 1.21 0.78 1ioxA9 ILE 39 HG23 -0.07 -0.03 -0.09 -0.04 0.93 0.69 1ioxA9 ILE 39 HD13 -0.11 0.08 0.01 -0.04 0.88 0.83 1ioxA9 GLY 40 H -0.24 0.21 0.07 -0.55 8.43 7.93 1ioxA9 GLY 40 HA2 -0.06 0.07 0.37 -0.51 4.01 3.88 1ioxA9 GLY 40 HA3 -0.05 -0.00 0.95 -0.51 4.01 4.39 1ioxA9 ALA 41 H -0.00 0.15 0.17 -0.55 8.40 8.17 1ioxA9 ALA 41 HA 0.04 0.18 0.53 -0.75 4.34 4.34 1ioxA9 ALA 41 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 1ioxA9 ARG 42 H 0.05 0.01 0.01 -0.55 8.46 7.97 1ioxA9 ARG 42 HA 0.09 0.28 0.52 -0.75 4.34 4.48 1ioxA9 ARG 42 HB2 0.05 -0.06 -0.03 -0.04 1.90 1.82 1ioxA9 ARG 42 HB3 0.06 0.11 0.05 -0.04 1.80 1.98 1ioxA9 ARG 42 HG2 0.05 0.11 -0.07 -0.04 1.67 1.72 1ioxA9 ARG 42 HG3 0.04 -0.18 0.02 -0.04 1.67 1.51 1ioxA9 ARG 42 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 1ioxA9 ARG 42 HD3 0.04 0.07 -0.01 -0.04 3.22 3.27 1ioxA9 CYS 43 H 0.12 0.06 -0.95 -0.55 8.50 7.18 1ioxA9 CYS 43 HA 0.35 0.12 0.07 -0.75 4.58 4.36 1ioxA9 CYS 43 HB2 0.13 -0.08 0.33 -0.04 2.97 3.31 1ioxA9 CYS 43 HB3 0.23 0.01 -0.04 -0.04 2.97 3.14 1ioxA9 GLU 44 H 0.05 -0.11 -0.00 -0.55 8.60 8.00 1ioxA9 GLU 44 HA 0.05 0.21 0.83 -0.75 4.29 4.63 1ioxA9 GLU 44 HB2 0.04 0.01 -0.11 -0.04 2.09 1.99 1ioxA9 GLU 44 HB3 0.03 -0.10 0.05 -0.04 1.99 1.93 1ioxA9 GLU 44 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.24 1ioxA9 GLU 44 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1ioxA9 ARG 45 H 0.01 0.03 0.29 -0.55 8.46 8.23 1ioxA9 ARG 45 HA 0.02 0.14 0.68 -0.75 4.34 4.42 1ioxA9 ARG 45 HB2 -0.02 -0.14 0.04 -0.04 1.90 1.74 1ioxA9 ARG 45 HB3 -0.02 -0.07 -0.12 -0.04 1.80 1.54 1ioxA9 ARG 45 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 1ioxA9 ARG 45 HG3 0.01 0.05 0.12 -0.04 1.67 1.81 1ioxA9 ARG 45 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.07 1ioxA9 ARG 45 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1ioxA9 VAL 46 H 0.03 0.20 0.19 -0.55 8.24 8.11 1ioxA9 VAL 46 HA 0.06 0.09 0.86 -0.75 4.13 4.39 1ioxA9 VAL 46 HB 0.05 0.11 -0.19 -0.04 2.12 2.06 1ioxA9 VAL 46 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 1ioxA9 VAL 46 HG23 0.06 0.03 -0.06 -0.04 0.95 0.94 1ioxA9 ASP 47 H 0.09 0.63 -0.01 -0.55 8.40 8.57 1ioxA9 ASP 47 HA 0.19 0.11 0.67 -0.75 4.63 4.84 1ioxA9 ASP 47 HB2 0.07 0.07 -0.24 -0.04 2.71 2.57 1ioxA9 ASP 47 HB3 0.13 -0.00 0.20 -0.04 2.70 2.98 1ioxA9 LEU 48 H 0.10 0.34 -0.30 -0.55 8.37 7.95 1ioxA9 LEU 48 HA 0.15 0.17 0.81 -0.75 4.35 4.73 1ioxA9 LEU 48 HB2 0.03 -0.04 -0.03 -0.04 1.64 1.57 1ioxA9 LEU 48 HB3 -0.00 0.06 0.18 -0.04 1.64 1.84 1ioxA9 LEU 48 HG 0.04 -0.00 -0.01 -0.04 1.64 1.63 1ioxA9 LEU 48 HD13 0.07 -0.00 0.03 -0.04 0.93 0.99 1ioxA9 LEU 48 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.78 1ioxA9 PHE 49 H 0.29 0.17 -0.38 -0.55 8.34 7.86 1ioxA9 PHE 49 HA -0.09 0.09 0.40 -0.75 4.62 4.27 1ioxA9 PHE 49 HB2 -0.22 -0.02 0.03 -0.04 3.15 2.89 1ioxA9 PHE 49 HB3 -0.34 0.02 -0.01 -0.04 3.06 2.68 1ioxA9 PHE 49 HD2 -0.09 -0.03 0.01 -0.04 7.28 7.13 1ioxA9 PHE 49 HE2 -0.05 -0.00 0.01 -0.04 7.38 7.30 1ioxA9 PHE 49 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.23 1ioxA9 TYR 50 H 0.19 -0.05 -0.64 -0.55 8.29 7.24 1ioxA9 TYR 50 HA 0.06 0.17 0.42 -0.75 4.56 4.45 1ioxA9 TYR 50 HB2 0.05 0.01 0.02 -0.04 3.06 3.09 1ioxA9 TYR 50 HB3 0.04 0.03 0.03 -0.04 2.98 3.03 1ioxA9 TYR 50 HD2 0.06 0.03 -0.02 -0.04 7.15 7.18 1ioxA9 TYR 50 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82