============================================================================= 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 -0.436 16.505 -6.243 -99.200 -91.000 PHE 5 1.000 -2.682 11.739 -5.669 -99.200 -91.000 TYR 12 0.840 -2.394 5.855 10.966 -99.200 -91.000 HIS 14 0.900 -0.664 -1.354 12.528 -99.200 -91.000 TYR 15 0.840 -3.683 -0.493 5.288 -99.200 -91.000 PHE 23 1.000 -6.886 7.450 3.564 -99.200 -91.000 TYR 38 0.840 -0.438 -9.356 -2.066 -99.200 -91.000 PHE 49 1.000 12.290 -14.192 1.381 -99.200 -91.000 TYR 50 0.840 15.429 -12.107 -8.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioxA10 ARG 1 HA -0.05 -0.07 0.19 -0.75 4.34 3.65 1ioxA10 ARG 1 HB2 -0.04 -0.05 0.08 -0.04 1.90 1.86 1ioxA10 ARG 1 HB3 -0.08 0.04 0.14 -0.04 1.80 1.86 1ioxA10 ARG 1 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 1ioxA10 ARG 1 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.61 1ioxA10 ARG 1 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1ioxA10 ARG 1 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.17 1ioxA10 LYS 2 H -0.04 0.03 0.07 -0.55 8.42 7.92 1ioxA10 LYS 2 HA -0.03 0.01 0.34 -0.75 4.32 3.88 1ioxA10 LYS 2 HB2 -0.02 -0.02 0.16 -0.04 1.87 1.95 1ioxA10 LYS 2 HB3 -0.02 0.14 0.04 -0.04 1.79 1.91 1ioxA10 LYS 2 HG2 0.01 -0.03 0.10 -0.04 1.46 1.50 1ioxA10 LYS 2 HG3 -0.00 0.01 0.11 -0.04 1.46 1.54 1ioxA10 LYS 2 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1ioxA10 LYS 2 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 1ioxA10 LYS 2 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1ioxA10 LYS 2 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1ioxA10 GLY 3 H 0.01 0.02 0.14 -0.55 8.43 8.05 1ioxA10 GLY 3 HA2 -0.23 0.18 0.55 -0.51 4.01 4.01 1ioxA10 GLY 3 HA3 0.15 -0.05 0.31 -0.51 4.01 3.92 1ioxA10 HIS 4 H -0.74 0.12 -0.01 -0.55 8.41 7.24 1ioxA10 HIS 4 HA -0.10 0.11 0.58 -0.75 4.63 4.46 1ioxA10 HIS 4 HB2 -0.15 -0.00 0.12 -0.04 3.26 3.19 1ioxA10 HIS 4 HB3 -0.14 0.14 -0.28 -0.04 3.20 2.88 1ioxA10 HIS 4 HD2 -0.12 0.01 -0.04 -0.04 6.97 6.78 1ioxA10 HIS 4 HE1 -0.26 -0.02 -0.01 -0.04 7.75 7.41 1ioxA10 PHE 5 H 0.24 0.08 -0.07 -0.55 8.34 8.04 1ioxA10 PHE 5 HA 0.06 0.19 0.84 -0.75 4.62 4.95 1ioxA10 PHE 5 HB2 0.07 0.02 0.01 -0.04 3.15 3.21 1ioxA10 PHE 5 HB3 0.08 -0.00 0.08 -0.04 3.06 3.17 1ioxA10 PHE 5 HD2 0.07 -0.02 -0.03 -0.04 7.28 7.26 1ioxA10 PHE 5 HE2 0.05 0.03 -0.01 -0.04 7.38 7.41 1ioxA10 PHE 5 HZ 0.04 0.07 -0.02 -0.04 7.32 7.37 1ioxA10 SER 6 H 0.29 0.22 0.07 -0.55 8.46 8.50 1ioxA10 SER 6 HA 0.10 0.18 0.92 -0.75 4.49 4.94 1ioxA10 SER 6 HB2 0.14 0.21 0.24 -0.04 3.95 4.50 1ioxA10 SER 6 HB3 0.06 0.03 0.02 -0.04 3.93 4.00 1ioxA10 ARG 7 H 0.09 0.17 0.08 -0.55 8.46 8.25 1ioxA10 ARG 7 HA 0.11 0.05 0.62 -0.75 4.34 4.36 1ioxA10 ARG 7 HB2 0.08 -0.04 0.05 -0.04 1.90 1.96 1ioxA10 ARG 7 HB3 0.07 0.00 0.11 -0.04 1.80 1.94 1ioxA10 ARG 7 HG2 0.06 0.07 -0.12 -0.04 1.67 1.64 1ioxA10 ARG 7 HG3 0.08 -0.00 0.00 -0.04 1.67 1.71 1ioxA10 ARG 7 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 1ioxA10 ARG 7 HD3 0.06 -0.03 -0.04 -0.04 3.22 3.18 1ioxA10 CYS 8 H 0.14 0.46 0.38 -0.55 8.50 8.94 1ioxA10 CYS 8 HA 0.15 0.00 0.40 -0.75 4.58 4.37 1ioxA10 CYS 8 HB2 0.24 0.26 0.30 -0.04 2.97 3.73 1ioxA10 CYS 8 HB3 0.21 -0.04 0.07 -0.04 2.97 3.18 1ioxA10 PRO 9 HA 0.06 0.14 0.47 -0.51 4.44 4.61 1ioxA10 PRO 9 HB2 0.06 -0.15 0.11 -0.04 2.28 2.25 1ioxA10 PRO 9 HB3 0.07 0.11 0.16 -0.04 2.02 2.32 1ioxA10 PRO 9 HG2 0.24 -0.12 0.07 -0.04 2.03 2.19 1ioxA10 PRO 9 HG3 0.16 0.09 0.10 -0.04 2.03 2.33 1ioxA10 PRO 9 HD2 0.22 0.05 0.22 -0.04 3.68 4.13 1ioxA10 PRO 9 HD3 0.12 0.26 0.23 -0.04 3.65 4.22 1ioxA10 LYS 10 H 0.02 0.17 0.19 -0.55 8.42 8.25 1ioxA10 LYS 10 HA -0.02 0.19 0.41 -0.75 4.32 4.16 1ioxA10 LYS 10 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 1ioxA10 LYS 10 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 1ioxA10 LYS 10 HG2 -0.00 0.03 0.07 -0.04 1.46 1.52 1ioxA10 LYS 10 HG3 -0.00 -0.29 0.11 -0.04 1.46 1.24 1ioxA10 LYS 10 HD2 -0.03 0.05 -0.43 -0.04 1.69 1.24 1ioxA10 LYS 10 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1ioxA10 LYS 10 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ioxA10 LYS 10 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1ioxA10 GLN 11 H 0.00 0.00 -0.40 -0.55 8.47 7.53 1ioxA10 GLN 11 HA -0.02 0.09 0.35 -0.75 4.36 4.03 1ioxA10 GLN 11 HB2 -0.06 -0.06 0.08 -0.04 2.15 2.06 1ioxA10 GLN 11 HB3 -0.30 0.04 -0.06 -0.04 2.02 1.65 1ioxA10 GLN 11 HG2 -0.21 0.03 0.03 -0.04 2.40 2.21 1ioxA10 GLN 11 HG3 -0.07 0.00 0.03 -0.04 2.39 2.31 1ioxA10 GLN 11 HE21 -0.27 0.01 -0.03 -0.04 6.97 6.65 1ioxA10 GLN 11 HE22 -0.10 0.00 -0.01 -0.04 7.69 7.54 1ioxA10 TYR 12 H 0.10 0.28 -0.33 -0.55 8.29 7.80 1ioxA10 TYR 12 HA 0.01 0.15 0.72 -0.75 4.56 4.69 1ioxA10 TYR 12 HB2 0.05 0.03 0.06 -0.04 3.06 3.17 1ioxA10 TYR 12 HB3 0.13 -0.02 0.12 -0.04 2.98 3.17 1ioxA10 TYR 12 HD2 0.00 -0.01 0.02 -0.04 7.15 7.13 1ioxA10 TYR 12 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.75 1ioxA10 LYS 13 H 0.05 0.32 -0.57 -0.55 8.42 7.66 1ioxA10 LYS 13 HA -0.71 0.05 0.54 -0.75 4.32 3.44 1ioxA10 LYS 13 HB2 -0.05 -0.07 0.16 -0.04 1.87 1.86 1ioxA10 LYS 13 HB3 -0.14 0.08 0.28 -0.04 1.79 1.97 1ioxA10 LYS 13 HG2 -0.07 0.25 0.10 -0.04 1.46 1.70 1ioxA10 LYS 13 HG3 -0.15 -0.11 -0.04 -0.04 1.46 1.12 1ioxA10 LYS 13 HD2 0.07 -0.06 -0.08 -0.04 1.69 1.58 1ioxA10 LYS 13 HD3 0.03 0.04 -0.60 -0.04 1.68 1.10 1ioxA10 LYS 13 HE2 -0.01 0.01 0.07 -0.04 2.99 3.01 1ioxA10 LYS 13 HE3 0.02 0.08 0.11 -0.04 2.99 3.15 1ioxA10 HIS 14 H -0.06 0.32 -0.65 -0.55 8.41 7.47 1ioxA10 HIS 14 HA -0.11 0.15 0.47 -0.75 4.63 4.39 1ioxA10 HIS 14 HB2 -0.01 0.00 0.00 -0.04 3.26 3.22 1ioxA10 HIS 14 HB3 -0.00 -0.02 -0.00 -0.04 3.20 3.13 1ioxA10 HIS 14 HD2 -0.02 -0.04 -0.00 -0.04 6.97 6.86 1ioxA10 HIS 14 HE1 -0.10 -0.02 0.06 -0.04 7.75 7.64 1ioxA10 TYR 15 H -0.72 0.14 -0.18 -0.55 8.29 6.98 1ioxA10 TYR 15 HA 0.08 0.10 0.56 -0.75 4.56 4.54 1ioxA10 TYR 15 HB2 0.06 0.01 0.06 -0.04 3.06 3.15 1ioxA10 TYR 15 HB3 0.08 -0.03 0.01 -0.04 2.98 3.01 1ioxA10 TYR 15 HD2 0.08 0.00 -0.35 -0.04 7.15 6.84 1ioxA10 TYR 15 HE2 0.10 0.00 -0.11 -0.04 6.85 6.81 1ioxA10 CYS 16 H -0.26 0.16 -0.81 -0.55 8.50 7.04 1ioxA10 CYS 16 HA 0.10 0.16 0.33 -0.75 4.58 4.42 1ioxA10 CYS 16 HB2 0.23 -0.11 -0.33 -0.04 2.97 2.71 1ioxA10 CYS 16 HB3 0.09 -0.06 -0.29 -0.04 2.97 2.67 1ioxA10 ILE 17 H 0.03 0.51 0.12 -0.55 8.25 8.35 1ioxA10 ILE 17 HA -0.06 0.14 0.64 -0.75 4.18 4.15 1ioxA10 ILE 17 HB 0.01 0.28 0.36 -0.04 1.89 2.49 1ioxA10 ILE 17 HG12 -0.01 0.16 0.01 -0.04 1.49 1.61 1ioxA10 ILE 17 HG13 -0.02 -0.09 0.01 -0.04 1.21 1.06 1ioxA10 ILE 17 HG23 -0.03 -0.03 0.01 -0.04 0.93 0.84 1ioxA10 ILE 17 HD13 -0.10 0.00 -0.05 -0.04 0.88 0.69 1ioxA10 LYS 18 H 0.04 0.46 0.17 -0.55 8.42 8.54 1ioxA10 LYS 18 HA 0.01 0.14 0.61 -0.75 4.32 4.33 1ioxA10 LYS 18 HB2 0.04 -0.05 0.14 -0.04 1.87 1.96 1ioxA10 LYS 18 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1ioxA10 LYS 18 HG2 0.12 0.27 0.07 -0.04 1.46 1.88 1ioxA10 LYS 18 HG3 0.18 -0.13 0.07 -0.04 1.46 1.54 1ioxA10 LYS 18 HD2 0.12 -0.01 -0.13 -0.04 1.69 1.63 1ioxA10 LYS 18 HD3 0.13 -0.11 0.04 -0.04 1.68 1.70 1ioxA10 LYS 18 HE2 -0.04 -0.07 -0.72 -0.04 2.99 2.11 1ioxA10 LYS 18 HE3 -0.00 -0.04 -0.14 -0.04 2.99 2.76 1ioxA10 GLY 19 H -0.01 0.63 -0.59 -0.55 8.43 7.92 1ioxA10 GLY 19 HA2 -0.08 -0.07 0.54 -0.51 4.01 3.89 1ioxA10 GLY 19 HA3 -0.08 0.06 0.29 -0.51 4.01 3.77 1ioxA10 ARG 20 H -0.03 0.29 0.09 -0.55 8.46 8.26 1ioxA10 ARG 20 HA 0.06 0.26 0.84 -0.75 4.34 4.74 1ioxA10 ARG 20 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 1ioxA10 ARG 20 HB3 0.01 0.01 -0.23 -0.04 1.80 1.55 1ioxA10 ARG 20 HG2 -0.02 0.02 -0.12 -0.04 1.67 1.51 1ioxA10 ARG 20 HG3 0.01 -0.05 -0.23 -0.04 1.67 1.36 1ioxA10 ARG 20 HD2 -0.00 -0.00 -0.11 -0.04 3.22 3.06 1ioxA10 ARG 20 HD3 -0.01 0.01 -0.16 -0.04 3.22 3.02 1ioxA10 CYS 21 H 0.10 0.20 0.13 -0.55 8.50 8.39 1ioxA10 CYS 21 HA 0.03 0.00 0.95 -0.75 4.58 4.80 1ioxA10 CYS 21 HB2 0.27 0.09 -0.22 -0.04 2.97 3.07 1ioxA10 CYS 21 HB3 0.34 -0.05 0.05 -0.04 2.97 3.27 1ioxA10 ARG 22 H -0.03 0.30 0.24 -0.55 8.46 8.42 1ioxA10 ARG 22 HA 0.07 0.07 0.77 -0.75 4.34 4.50 1ioxA10 ARG 22 HB2 -0.03 -0.03 0.09 -0.04 1.90 1.89 1ioxA10 ARG 22 HB3 -0.11 0.02 0.26 -0.04 1.80 1.92 1ioxA10 ARG 22 HG2 -0.15 -0.01 -0.14 -0.04 1.67 1.32 1ioxA10 ARG 22 HG3 0.07 -0.00 -0.08 -0.04 1.67 1.61 1ioxA10 ARG 22 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.03 1ioxA10 ARG 22 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1ioxA10 PHE 23 H 0.21 0.49 0.33 -0.55 8.34 8.81 1ioxA10 PHE 23 HA -0.04 0.08 0.80 -0.75 4.62 4.71 1ioxA10 PHE 23 HB2 0.01 0.04 0.06 -0.04 3.15 3.21 1ioxA10 PHE 23 HB3 0.01 -0.03 0.16 -0.04 3.06 3.16 1ioxA10 PHE 23 HD2 -0.02 0.00 -0.37 -0.04 7.28 6.85 1ioxA10 PHE 23 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.22 1ioxA10 PHE 23 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 1ioxA10 VAL 24 H -0.09 0.54 0.10 -0.55 8.24 8.25 1ioxA10 VAL 24 HA 0.26 -0.06 0.61 -0.75 4.13 4.19 1ioxA10 VAL 24 HB -0.01 0.27 0.28 -0.04 2.12 2.62 1ioxA10 VAL 24 HG13 0.21 -0.03 -0.01 -0.04 0.97 1.09 1ioxA10 VAL 24 HG23 -0.33 0.04 0.05 -0.04 0.95 0.67 1ioxA10 VAL 25 H 0.20 0.14 0.16 -0.55 8.24 8.19 1ioxA10 VAL 25 HA 0.16 0.13 0.40 -0.75 4.13 4.06 1ioxA10 VAL 25 HB 0.06 -0.09 0.18 -0.04 2.12 2.23 1ioxA10 VAL 25 HG13 0.01 0.01 -0.10 -0.04 0.97 0.86 1ioxA10 VAL 25 HG23 0.02 0.02 -0.06 -0.04 0.95 0.90 1ioxA10 ALA 26 H 0.08 0.08 0.05 -0.55 8.40 8.07 1ioxA10 ALA 26 HA 0.04 0.05 0.32 -0.75 4.34 3.99 1ioxA10 ALA 26 HB3 0.05 0.01 0.06 -0.04 1.41 1.50 1ioxA10 GLU 27 H 0.12 -0.07 -0.93 -0.55 8.60 7.16 1ioxA10 GLU 27 HA 0.05 0.16 0.82 -0.75 4.29 4.57 1ioxA10 GLU 27 HB2 0.11 -0.12 -0.11 -0.04 2.09 1.94 1ioxA10 GLU 27 HB3 0.04 0.02 0.02 -0.04 1.99 2.02 1ioxA10 GLU 27 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1ioxA10 GLU 27 HG3 0.06 -0.02 -0.11 -0.04 2.34 2.22 1ioxA10 GLN 28 H 0.04 0.15 -0.02 -0.55 8.47 8.10 1ioxA10 GLN 28 HA 0.09 0.05 0.37 -0.75 4.36 4.11 1ioxA10 GLN 28 HB2 0.03 0.00 0.18 -0.04 2.15 2.32 1ioxA10 GLN 28 HB3 0.00 -0.02 0.21 -0.04 2.02 2.17 1ioxA10 GLN 28 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 1ioxA10 GLN 28 HG3 0.08 0.01 0.03 -0.04 2.39 2.47 1ioxA10 GLN 28 HE21 0.15 -0.01 0.01 -0.04 6.97 7.08 1ioxA10 GLN 28 HE22 0.06 -0.02 0.01 -0.04 7.69 7.69 1ioxA10 THR 29 H -0.06 0.31 0.27 -0.55 8.28 8.25 1ioxA10 THR 29 HA -0.16 0.13 0.73 -0.75 4.39 4.33 1ioxA10 THR 29 HB -0.10 0.02 0.23 -0.04 4.32 4.42 1ioxA10 THR 29 HG23 -0.16 -0.03 0.03 -0.04 1.22 1.01 1ioxA10 PRO 30 HA -1.01 0.02 0.57 -0.51 4.44 3.51 1ioxA10 PRO 30 HB2 -0.59 0.03 0.09 -0.04 2.28 1.77 1ioxA10 PRO 30 HB3 -2.17 -0.00 0.06 -0.04 2.02 -0.14 1ioxA10 PRO 30 HG2 -0.31 0.04 0.11 -0.04 2.03 1.83 1ioxA10 PRO 30 HG3 -0.35 0.03 0.04 -0.04 2.03 1.71 1ioxA10 PRO 30 HD2 -0.25 0.15 0.05 -0.04 3.68 3.60 1ioxA10 PRO 30 HD3 -0.32 0.09 -0.10 -0.04 3.65 3.27 1ioxA10 SER 31 H -0.27 0.63 0.39 -0.55 8.46 8.66 1ioxA10 SER 31 HA -0.17 0.09 0.66 -0.75 4.49 4.32 1ioxA10 SER 31 HB2 -0.13 -0.02 0.05 -0.04 3.95 3.82 1ioxA10 SER 31 HB3 -0.18 0.07 0.12 -0.04 3.93 3.90 1ioxA10 CYS 32 H -0.14 0.21 0.14 -0.55 8.50 8.16 1ioxA10 CYS 32 HA -0.06 0.07 1.03 -0.75 4.58 4.87 1ioxA10 CYS 32 HB2 -0.14 0.09 -0.05 -0.04 2.97 2.82 1ioxA10 CYS 32 HB3 -0.34 -0.01 -0.12 -0.04 2.97 2.47 1ioxA10 VAL 33 H -0.03 0.28 0.29 -0.55 8.24 8.23 1ioxA10 VAL 33 HA -0.08 0.15 0.84 -0.75 4.13 4.29 1ioxA10 VAL 33 HB -0.05 -0.04 -0.01 -0.04 2.12 1.98 1ioxA10 VAL 33 HG13 -0.08 0.02 0.02 -0.04 0.97 0.88 1ioxA10 VAL 33 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.64 1ioxA10 CYS 34 H -0.22 0.17 0.15 -0.55 8.50 8.04 1ioxA10 CYS 34 HA -0.27 0.06 0.93 -0.75 4.58 4.56 1ioxA10 CYS 34 HB2 -1.58 0.02 -0.07 -0.04 2.97 1.29 1ioxA10 CYS 34 HB3 -1.28 0.00 -0.04 -0.04 2.97 1.61 1ioxA10 ASP 35 H -0.29 0.46 0.31 -0.55 8.40 8.34 1ioxA10 ASP 35 HA -0.09 -0.04 0.37 -0.75 4.63 4.12 1ioxA10 ASP 35 HB2 -0.00 0.30 0.24 -0.04 2.71 3.21 1ioxA10 ASP 35 HB3 0.04 -0.13 -0.13 -0.04 2.70 2.44 1ioxA10 GLU 36 H -0.03 0.11 0.21 -0.55 8.60 8.34 1ioxA10 GLU 36 HA 0.05 0.09 0.41 -0.75 4.29 4.09 1ioxA10 GLU 36 HB2 0.03 0.02 0.08 -0.04 2.09 2.19 1ioxA10 GLU 36 HB3 0.00 0.03 0.19 -0.04 1.99 2.16 1ioxA10 GLU 36 HG2 0.01 -0.13 0.15 -0.04 2.34 2.33 1ioxA10 GLU 36 HG3 0.03 0.06 -0.03 -0.04 2.34 2.36 1ioxA10 GLY 37 H 0.06 0.05 -0.27 -0.55 8.43 7.72 1ioxA10 GLY 37 HA2 0.07 0.17 0.64 -0.51 4.01 4.38 1ioxA10 GLY 37 HA3 0.06 -0.04 0.36 -0.51 4.01 3.88 1ioxA10 TYR 38 H 0.40 0.51 -0.69 -0.55 8.29 7.96 1ioxA10 TYR 38 HA -0.03 0.06 0.92 -0.75 4.56 4.75 1ioxA10 TYR 38 HB2 -0.02 0.00 0.10 -0.04 3.06 3.10 1ioxA10 TYR 38 HB3 -0.01 -0.00 -0.01 -0.04 2.98 2.92 1ioxA10 TYR 38 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.08 1ioxA10 TYR 38 HE2 0.01 0.03 -0.10 -0.04 6.85 6.74 1ioxA10 ILE 39 H -0.21 0.54 0.11 -0.55 8.25 8.15 1ioxA10 ILE 39 HA -0.57 0.13 0.68 -0.75 4.18 3.67 1ioxA10 ILE 39 HB -0.15 -0.05 -0.38 -0.04 1.89 1.27 1ioxA10 ILE 39 HG12 -0.16 0.03 -0.04 -0.04 1.49 1.28 1ioxA10 ILE 39 HG13 -0.14 0.06 -0.95 -0.04 1.21 0.14 1ioxA10 ILE 39 HG23 -0.13 -0.03 -0.16 -0.04 0.93 0.57 1ioxA10 ILE 39 HD13 -0.07 -0.00 -0.25 -0.04 0.88 0.52 1ioxA10 GLY 40 H -0.39 0.22 0.04 -0.55 8.43 7.75 1ioxA10 GLY 40 HA2 -0.10 0.05 0.39 -0.51 4.01 3.85 1ioxA10 GLY 40 HA3 -0.09 0.02 0.94 -0.51 4.01 4.37 1ioxA10 ALA 41 H -0.01 0.17 0.16 -0.55 8.40 8.17 1ioxA10 ALA 41 HA 0.07 0.13 0.43 -0.75 4.34 4.22 1ioxA10 ALA 41 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1ioxA10 ARG 42 H 0.05 -0.03 -0.18 -0.55 8.46 7.75 1ioxA10 ARG 42 HA 0.12 0.45 0.62 -0.75 4.34 4.79 1ioxA10 ARG 42 HB2 0.04 -0.12 -0.04 -0.04 1.90 1.75 1ioxA10 ARG 42 HB3 0.06 0.09 -0.02 -0.04 1.80 1.88 1ioxA10 ARG 42 HG2 0.09 0.16 -0.07 -0.04 1.67 1.81 1ioxA10 ARG 42 HG3 0.06 -0.14 -0.11 -0.04 1.67 1.43 1ioxA10 ARG 42 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 1ioxA10 ARG 42 HD3 0.07 0.09 -0.01 -0.04 3.22 3.33 1ioxA10 CYS 43 H 0.15 0.25 -0.80 -0.55 8.50 7.55 1ioxA10 CYS 43 HA 0.33 0.08 0.13 -0.75 4.58 4.36 1ioxA10 CYS 43 HB2 0.11 -0.07 0.11 -0.04 2.97 3.07 1ioxA10 CYS 43 HB3 0.19 -0.01 -0.10 -0.04 2.97 3.02 1ioxA10 GLU 44 H 0.01 -0.03 0.01 -0.55 8.60 8.05 1ioxA10 GLU 44 HA 0.00 0.21 0.82 -0.75 4.29 4.56 1ioxA10 GLU 44 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 1ioxA10 GLU 44 HB3 0.01 0.01 -0.12 -0.04 1.99 1.84 1ioxA10 GLU 44 HG2 -0.02 -0.19 0.13 -0.04 2.34 2.23 1ioxA10 GLU 44 HG3 -0.03 0.13 -0.04 -0.04 2.34 2.36 1ioxA10 ARG 45 H -0.05 0.15 0.29 -0.55 8.46 8.29 1ioxA10 ARG 45 HA -0.07 0.15 0.78 -0.75 4.34 4.44 1ioxA10 ARG 45 HB2 -0.09 0.16 0.15 -0.04 1.90 2.08 1ioxA10 ARG 45 HB3 -0.09 0.02 -0.01 -0.04 1.80 1.69 1ioxA10 ARG 45 HG2 -0.06 0.04 0.05 -0.04 1.67 1.65 1ioxA10 ARG 45 HG3 -0.05 -0.05 -0.10 -0.04 1.67 1.43 1ioxA10 ARG 45 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1ioxA10 ARG 45 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.01 1ioxA10 VAL 46 H -0.13 0.18 0.17 -0.55 8.24 7.91 1ioxA10 VAL 46 HA -0.07 0.14 0.93 -0.75 4.13 4.38 1ioxA10 VAL 46 HB -0.21 0.06 -0.13 -0.04 2.12 1.81 1ioxA10 VAL 46 HG13 -0.44 -0.00 0.03 -0.04 0.97 0.52 1ioxA10 VAL 46 HG23 -0.21 -0.01 -0.22 -0.04 0.95 0.47 1ioxA10 ASP 47 H -0.03 0.51 0.08 -0.55 8.40 8.40 1ioxA10 ASP 47 HA -0.04 0.12 0.60 -0.75 4.63 4.55 1ioxA10 ASP 47 HB2 -0.03 0.07 -0.21 -0.04 2.71 2.49 1ioxA10 ASP 47 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 1ioxA10 LEU 48 H 0.02 0.24 0.08 -0.55 8.37 8.17 1ioxA10 LEU 48 HA 0.08 0.20 0.90 -0.75 4.35 4.78 1ioxA10 LEU 48 HB2 0.08 0.02 0.19 -0.04 1.64 1.89 1ioxA10 LEU 48 HB3 0.15 -0.08 0.08 -0.04 1.64 1.75 1ioxA10 LEU 48 HG 0.05 0.08 -0.36 -0.04 1.64 1.38 1ioxA10 LEU 48 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 1ioxA10 LEU 48 HD23 0.09 0.00 -0.00 -0.04 0.89 0.93 1ioxA10 PHE 49 H 0.17 0.27 -0.03 -0.55 8.34 8.19 1ioxA10 PHE 49 HA 0.04 0.05 0.26 -0.75 4.62 4.22 1ioxA10 PHE 49 HB2 0.05 -0.00 0.11 -0.04 3.15 3.26 1ioxA10 PHE 49 HB3 0.07 0.03 -0.08 -0.04 3.06 3.03 1ioxA10 PHE 49 HD2 0.03 0.02 0.07 -0.04 7.28 7.36 1ioxA10 PHE 49 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1ioxA10 PHE 49 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1ioxA10 TYR 50 H 0.31 -0.08 -0.82 -0.55 8.29 7.14 1ioxA10 TYR 50 HA 0.07 0.14 0.40 -0.75 4.56 4.43 1ioxA10 TYR 50 HB2 0.05 -0.01 -0.04 -0.04 3.06 3.03 1ioxA10 TYR 50 HB3 0.06 -0.02 0.00 -0.04 2.98 2.98 1ioxA10 TYR 50 HD2 0.02 0.00 0.00 -0.04 7.15 7.14 1ioxA10 TYR 50 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82