============================================================================= 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 1.650 18.850 -1.621 -99.200 -91.000 PHE 5 1.000 -2.649 13.030 -5.094 -99.200 -91.000 TYR 12 0.840 -1.654 5.524 11.144 -99.200 -91.000 HIS 14 0.900 -0.474 -2.416 12.578 -99.200 -91.000 TYR 15 0.840 -3.091 -0.119 5.293 -99.200 -91.000 PHE 23 1.000 -7.143 7.386 3.367 -99.200 -91.000 TYR 38 0.840 -0.557 -8.923 -2.291 -99.200 -91.000 PHE 49 1.000 10.118 -21.067 -6.060 -99.200 -91.000 TYR 50 0.840 7.176 -15.795 -12.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioxA1 ARG 1 HA 0.00 -0.02 0.12 -0.75 4.34 3.69 1ioxA1 ARG 1 HB2 0.00 -0.02 0.04 -0.04 1.90 1.89 1ioxA1 ARG 1 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.88 1ioxA1 ARG 1 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.67 1ioxA1 ARG 1 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 1ioxA1 ARG 1 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1ioxA1 ARG 1 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 1ioxA1 LYS 2 H 0.02 0.23 0.12 -0.55 8.42 8.23 1ioxA1 LYS 2 HA -0.02 0.17 0.90 -0.75 4.32 4.62 1ioxA1 LYS 2 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 1ioxA1 LYS 2 HB3 0.00 0.04 -0.10 -0.04 1.79 1.69 1ioxA1 LYS 2 HG2 0.04 0.05 0.09 -0.04 1.46 1.59 1ioxA1 LYS 2 HG3 0.06 -0.03 -0.22 -0.04 1.46 1.22 1ioxA1 LYS 2 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.56 1ioxA1 LYS 2 HD3 0.01 0.01 -0.04 -0.04 1.68 1.63 1ioxA1 LYS 2 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1ioxA1 LYS 2 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1ioxA1 GLY 3 H -0.05 0.19 0.01 -0.55 8.43 8.03 1ioxA1 GLY 3 HA2 0.16 -0.01 0.44 -0.51 4.01 4.10 1ioxA1 GLY 3 HA3 0.07 0.07 0.32 -0.51 4.01 3.96 1ioxA1 HIS 4 H -0.62 0.14 -0.04 -0.55 8.41 7.35 1ioxA1 HIS 4 HA -0.06 0.09 0.52 -0.75 4.63 4.43 1ioxA1 HIS 4 HB2 -0.17 -0.09 -0.49 -0.04 3.26 2.47 1ioxA1 HIS 4 HB3 -0.22 -0.02 0.17 -0.04 3.20 3.08 1ioxA1 HIS 4 HD2 -0.01 -0.02 0.11 -0.04 6.97 7.00 1ioxA1 HIS 4 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 1ioxA1 PHE 5 H 0.32 0.12 0.05 -0.55 8.34 8.28 1ioxA1 PHE 5 HA 0.05 0.15 0.93 -0.75 4.62 4.99 1ioxA1 PHE 5 HB2 0.05 0.03 0.02 -0.04 3.15 3.21 1ioxA1 PHE 5 HB3 0.06 -0.00 0.12 -0.04 3.06 3.19 1ioxA1 PHE 5 HD2 0.05 -0.01 -0.03 -0.04 7.28 7.25 1ioxA1 PHE 5 HE2 0.02 0.05 -0.02 -0.04 7.38 7.39 1ioxA1 PHE 5 HZ 0.02 0.08 -0.05 -0.04 7.32 7.33 1ioxA1 SER 6 H 0.28 0.25 0.16 -0.55 8.46 8.60 1ioxA1 SER 6 HA 0.08 0.16 0.94 -0.75 4.49 4.91 1ioxA1 SER 6 HB2 0.11 0.14 0.22 -0.04 3.95 4.37 1ioxA1 SER 6 HB3 0.01 0.03 0.03 -0.04 3.93 3.95 1ioxA1 ARG 7 H 0.08 0.17 0.11 -0.55 8.46 8.27 1ioxA1 ARG 7 HA 0.09 0.09 0.78 -0.75 4.34 4.53 1ioxA1 ARG 7 HB2 0.07 -0.04 0.14 -0.04 1.90 2.03 1ioxA1 ARG 7 HB3 0.06 0.05 -0.02 -0.04 1.80 1.85 1ioxA1 ARG 7 HG2 0.05 0.04 0.03 -0.04 1.67 1.75 1ioxA1 ARG 7 HG3 0.07 -0.04 -0.05 -0.04 1.67 1.60 1ioxA1 ARG 7 HD2 0.05 0.01 -0.03 -0.04 3.22 3.20 1ioxA1 ARG 7 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 1ioxA1 CYS 8 H 0.11 0.46 0.37 -0.55 8.50 8.91 1ioxA1 CYS 8 HA 0.13 -0.00 0.39 -0.75 4.58 4.34 1ioxA1 CYS 8 HB2 0.19 0.02 0.36 -0.04 2.97 3.49 1ioxA1 CYS 8 HB3 0.31 0.05 -0.01 -0.04 2.97 3.27 1ioxA1 PRO 9 HA 0.07 0.12 0.46 -0.51 4.44 4.58 1ioxA1 PRO 9 HB2 0.09 -0.18 0.10 -0.04 2.28 2.25 1ioxA1 PRO 9 HB3 0.08 0.10 0.16 -0.04 2.02 2.31 1ioxA1 PRO 9 HG2 0.32 -0.08 0.00 -0.04 2.03 2.23 1ioxA1 PRO 9 HG3 0.15 0.08 0.08 -0.04 2.03 2.29 1ioxA1 PRO 9 HD2 0.14 0.06 0.19 -0.04 3.68 4.02 1ioxA1 PRO 9 HD3 0.07 0.31 0.27 -0.04 3.65 4.26 1ioxA1 LYS 10 H 0.04 0.16 0.18 -0.55 8.42 8.25 1ioxA1 LYS 10 HA 0.01 0.21 0.46 -0.75 4.32 4.25 1ioxA1 LYS 10 HB2 0.02 -0.04 0.20 -0.04 1.87 2.01 1ioxA1 LYS 10 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 1ioxA1 LYS 10 HG2 0.00 0.01 0.06 -0.04 1.46 1.50 1ioxA1 LYS 10 HG3 0.01 0.10 0.14 -0.04 1.46 1.67 1ioxA1 LYS 10 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 1ioxA1 LYS 10 HD3 0.02 -0.06 0.07 -0.04 1.68 1.66 1ioxA1 LYS 10 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 1ioxA1 LYS 10 HE3 0.01 0.02 0.04 -0.04 2.99 3.01 1ioxA1 GLN 11 H 0.01 0.04 -0.20 -0.55 8.47 7.78 1ioxA1 GLN 11 HA -0.12 0.10 0.37 -0.75 4.36 3.96 1ioxA1 GLN 11 HB2 -0.05 -0.03 0.09 -0.04 2.15 2.12 1ioxA1 GLN 11 HB3 -0.06 0.01 -0.03 -0.04 2.02 1.90 1ioxA1 GLN 11 HG2 -0.34 0.01 -0.02 -0.04 2.40 2.00 1ioxA1 GLN 11 HG3 -0.27 0.03 0.14 -0.04 2.39 2.25 1ioxA1 GLN 11 HE21 -0.07 0.01 0.02 -0.04 6.97 6.88 1ioxA1 GLN 11 HE22 -0.05 0.00 0.01 -0.04 7.69 7.61 1ioxA1 TYR 12 H 0.07 0.27 -0.79 -0.55 8.29 7.29 1ioxA1 TYR 12 HA -0.15 0.18 0.81 -0.75 4.56 4.64 1ioxA1 TYR 12 HB2 0.01 0.01 -0.02 -0.04 3.06 3.03 1ioxA1 TYR 12 HB3 0.09 -0.01 0.11 -0.04 2.98 3.13 1ioxA1 TYR 12 HD2 -0.00 -0.04 -0.03 -0.04 7.15 7.03 1ioxA1 TYR 12 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.73 1ioxA1 LYS 13 H -0.06 0.41 -0.30 -0.55 8.42 7.92 1ioxA1 LYS 13 HA -0.70 0.09 0.55 -0.75 4.32 3.52 1ioxA1 LYS 13 HB2 -0.04 0.08 0.26 -0.04 1.87 2.13 1ioxA1 LYS 13 HB3 -0.09 0.18 0.26 -0.04 1.79 2.10 1ioxA1 LYS 13 HG2 -0.03 0.03 0.01 -0.04 1.46 1.42 1ioxA1 LYS 13 HG3 0.01 0.17 -0.18 -0.04 1.46 1.43 1ioxA1 LYS 13 HD2 0.00 -0.07 0.10 -0.04 1.69 1.68 1ioxA1 LYS 13 HD3 0.02 0.21 0.10 -0.04 1.68 1.97 1ioxA1 LYS 13 HE2 0.05 0.04 -0.53 -0.04 2.99 2.51 1ioxA1 LYS 13 HE3 0.03 -0.13 -0.05 -0.04 2.99 2.79 1ioxA1 HIS 14 H -0.25 0.32 -0.65 -0.55 8.41 7.28 1ioxA1 HIS 14 HA -0.12 0.15 0.48 -0.75 4.63 4.38 1ioxA1 HIS 14 HB2 -0.06 0.02 -0.01 -0.04 3.26 3.16 1ioxA1 HIS 14 HB3 -0.02 -0.01 -0.05 -0.04 3.20 3.09 1ioxA1 HIS 14 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1ioxA1 HIS 14 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.57 1ioxA1 TYR 15 H -0.81 0.14 -0.17 -0.55 8.29 6.90 1ioxA1 TYR 15 HA 0.07 0.09 0.57 -0.75 4.56 4.54 1ioxA1 TYR 15 HB2 0.07 0.02 0.06 -0.04 3.06 3.17 1ioxA1 TYR 15 HB3 0.09 -0.04 0.01 -0.04 2.98 3.01 1ioxA1 TYR 15 HD2 0.09 0.01 -0.37 -0.04 7.15 6.84 1ioxA1 TYR 15 HE2 0.10 0.00 -0.10 -0.04 6.85 6.82 1ioxA1 CYS 16 H -0.19 0.11 -0.87 -0.55 8.50 7.01 1ioxA1 CYS 16 HA 0.13 0.24 0.37 -0.75 4.58 4.57 1ioxA1 CYS 16 HB2 0.31 -0.11 -0.27 -0.04 2.97 2.86 1ioxA1 CYS 16 HB3 0.11 -0.03 -0.12 -0.04 2.97 2.89 1ioxA1 ILE 17 H 0.03 0.47 0.09 -0.55 8.25 8.29 1ioxA1 ILE 17 HA -0.02 0.08 0.50 -0.75 4.18 3.99 1ioxA1 ILE 17 HB 0.02 0.38 0.29 -0.04 1.89 2.54 1ioxA1 ILE 17 HG12 -0.07 -0.01 0.06 -0.04 1.49 1.43 1ioxA1 ILE 17 HG13 -0.03 0.05 0.01 -0.04 1.21 1.21 1ioxA1 ILE 17 HG23 -0.01 -0.03 -0.00 -0.04 0.93 0.85 1ioxA1 ILE 17 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.79 1ioxA1 LYS 18 H 0.06 0.42 0.04 -0.55 8.42 8.39 1ioxA1 LYS 18 HA 0.02 0.18 0.85 -0.75 4.32 4.61 1ioxA1 LYS 18 HB2 0.06 -0.11 0.21 -0.04 1.87 1.99 1ioxA1 LYS 18 HB3 0.04 -0.01 0.02 -0.04 1.79 1.81 1ioxA1 LYS 18 HG2 0.07 0.17 0.09 -0.04 1.46 1.74 1ioxA1 LYS 18 HG3 0.16 -0.12 0.02 -0.04 1.46 1.48 1ioxA1 LYS 18 HD2 0.08 0.05 -0.56 -0.04 1.69 1.22 1ioxA1 LYS 18 HD3 0.12 -0.11 -0.02 -0.04 1.68 1.63 1ioxA1 LYS 18 HE2 0.04 0.01 -0.10 -0.04 2.99 2.90 1ioxA1 LYS 18 HE3 0.04 -0.03 -0.24 -0.04 2.99 2.71 1ioxA1 GLY 19 H 0.01 0.56 -0.36 -0.55 8.43 8.09 1ioxA1 GLY 19 HA2 -0.09 -0.18 0.60 -0.51 4.01 3.83 1ioxA1 GLY 19 HA3 -0.09 0.09 0.35 -0.51 4.01 3.85 1ioxA1 ARG 20 H -0.05 0.03 -0.01 -0.55 8.46 7.88 1ioxA1 ARG 20 HA 0.06 0.22 0.76 -0.75 4.34 4.62 1ioxA1 ARG 20 HB2 -0.01 -0.06 -0.04 -0.04 1.90 1.75 1ioxA1 ARG 20 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 1ioxA1 ARG 20 HG2 -0.01 -0.10 -0.28 -0.04 1.67 1.24 1ioxA1 ARG 20 HG3 -0.01 -0.03 -0.09 -0.04 1.67 1.50 1ioxA1 ARG 20 HD2 0.03 0.03 -0.00 -0.04 3.22 3.23 1ioxA1 ARG 20 HD3 0.01 0.06 -0.13 -0.04 3.22 3.12 1ioxA1 CYS 21 H 0.09 0.19 0.16 -0.55 8.50 8.38 1ioxA1 CYS 21 HA 0.00 -0.08 0.84 -0.75 4.58 4.59 1ioxA1 CYS 21 HB2 0.31 0.15 -0.37 -0.04 2.97 3.02 1ioxA1 CYS 21 HB3 0.30 -0.07 0.04 -0.04 2.97 3.21 1ioxA1 ARG 22 H -0.04 0.33 0.21 -0.55 8.46 8.41 1ioxA1 ARG 22 HA 0.06 0.11 1.02 -0.75 4.34 4.77 1ioxA1 ARG 22 HB2 -0.07 -0.00 0.20 -0.04 1.90 1.99 1ioxA1 ARG 22 HB3 -0.05 -0.01 0.04 -0.04 1.80 1.74 1ioxA1 ARG 22 HG2 -0.02 -0.11 -0.19 -0.04 1.67 1.32 1ioxA1 ARG 22 HG3 -0.06 0.01 -0.03 -0.04 1.67 1.55 1ioxA1 ARG 22 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1ioxA1 ARG 22 HD3 0.04 0.07 0.03 -0.04 3.22 3.32 1ioxA1 PHE 23 H 0.19 0.49 0.30 -0.55 8.34 8.77 1ioxA1 PHE 23 HA -0.02 0.16 0.97 -0.75 4.62 4.98 1ioxA1 PHE 23 HB2 -0.02 0.03 -0.04 -0.04 3.15 3.07 1ioxA1 PHE 23 HB3 -0.01 -0.05 0.12 -0.04 3.06 3.09 1ioxA1 PHE 23 HD2 -0.04 0.00 -0.42 -0.04 7.28 6.79 1ioxA1 PHE 23 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.23 1ioxA1 PHE 23 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 1ioxA1 VAL 24 H 0.01 0.54 0.13 -0.55 8.24 8.37 1ioxA1 VAL 24 HA 0.36 -0.04 0.69 -0.75 4.13 4.38 1ioxA1 VAL 24 HB 0.08 0.23 0.28 -0.04 2.12 2.67 1ioxA1 VAL 24 HG13 0.31 -0.03 -0.04 -0.04 0.97 1.16 1ioxA1 VAL 24 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 1ioxA1 VAL 25 H 0.17 0.14 0.13 -0.55 8.24 8.13 1ioxA1 VAL 25 HA 0.15 0.12 0.37 -0.75 4.13 4.02 1ioxA1 VAL 25 HB 0.00 -0.11 0.17 -0.04 2.12 2.14 1ioxA1 VAL 25 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 1ioxA1 VAL 25 HG23 0.00 0.02 -0.05 -0.04 0.95 0.89 1ioxA1 ALA 26 H 0.02 0.10 0.05 -0.55 8.40 8.01 1ioxA1 ALA 26 HA 0.01 0.05 0.33 -0.75 4.34 3.97 1ioxA1 ALA 26 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 1ioxA1 GLU 27 H 0.11 -0.05 -0.63 -0.55 8.60 7.48 1ioxA1 GLU 27 HA 0.05 0.17 0.78 -0.75 4.29 4.53 1ioxA1 GLU 27 HB2 0.11 -0.09 -0.05 -0.04 2.09 2.02 1ioxA1 GLU 27 HB3 0.09 -0.01 0.09 -0.04 1.99 2.11 1ioxA1 GLU 27 HG2 0.03 0.03 -0.08 -0.04 2.34 2.29 1ioxA1 GLU 27 HG3 0.04 0.06 -0.01 -0.04 2.34 2.38 1ioxA1 GLN 28 H 0.05 0.20 -0.06 -0.55 8.47 8.12 1ioxA1 GLN 28 HA 0.11 0.06 0.36 -0.75 4.36 4.15 1ioxA1 GLN 28 HB2 0.03 -0.01 0.18 -0.04 2.15 2.31 1ioxA1 GLN 28 HB3 0.01 -0.02 0.19 -0.04 2.02 2.16 1ioxA1 GLN 28 HG2 0.08 -0.02 0.03 -0.04 2.40 2.45 1ioxA1 GLN 28 HG3 0.10 0.05 0.08 -0.04 2.39 2.58 1ioxA1 GLN 28 HE21 0.05 -0.00 0.01 -0.04 6.97 6.99 1ioxA1 GLN 28 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 1ioxA1 THR 29 H -0.03 0.31 0.26 -0.55 8.28 8.27 1ioxA1 THR 29 HA -0.14 0.13 0.75 -0.75 4.39 4.38 1ioxA1 THR 29 HB -0.04 -0.06 0.26 -0.04 4.32 4.44 1ioxA1 THR 29 HG23 -0.10 -0.04 0.02 -0.04 1.22 1.06 1ioxA1 PRO 30 HA -1.16 0.04 0.59 -0.51 4.44 3.40 1ioxA1 PRO 30 HB2 -0.50 0.04 0.12 -0.04 2.28 1.90 1ioxA1 PRO 30 HB3 -1.67 -0.01 0.07 -0.04 2.02 0.37 1ioxA1 PRO 30 HG2 -0.26 0.03 0.11 -0.04 2.03 1.87 1ioxA1 PRO 30 HG3 -0.28 0.03 0.04 -0.04 2.03 1.78 1ioxA1 PRO 30 HD2 -0.22 0.14 0.06 -0.04 3.68 3.62 1ioxA1 PRO 30 HD3 -0.30 0.10 -0.11 -0.04 3.65 3.29 1ioxA1 SER 31 H -0.26 0.59 0.44 -0.55 8.46 8.68 1ioxA1 SER 31 HA -0.16 0.08 0.65 -0.75 4.49 4.31 1ioxA1 SER 31 HB2 -0.13 0.01 0.05 -0.04 3.95 3.84 1ioxA1 SER 31 HB3 -0.12 0.07 0.26 -0.04 3.93 4.09 1ioxA1 CYS 32 H -0.11 0.19 0.13 -0.55 8.50 8.16 1ioxA1 CYS 32 HA -0.08 0.05 1.07 -0.75 4.58 4.87 1ioxA1 CYS 32 HB2 -0.07 0.12 -0.04 -0.04 2.97 2.94 1ioxA1 CYS 32 HB3 -0.30 -0.00 -0.16 -0.04 2.97 2.46 1ioxA1 VAL 33 H -0.04 0.13 0.05 -0.55 8.24 7.84 1ioxA1 VAL 33 HA -0.09 0.13 0.75 -0.75 4.13 4.18 1ioxA1 VAL 33 HB -0.06 -0.07 -0.07 -0.04 2.12 1.88 1ioxA1 VAL 33 HG13 -0.08 -0.03 0.05 -0.04 0.97 0.86 1ioxA1 VAL 33 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.70 1ioxA1 CYS 34 H -0.25 0.18 0.16 -0.55 8.50 8.05 1ioxA1 CYS 34 HA -0.28 0.01 0.97 -0.75 4.58 4.52 1ioxA1 CYS 34 HB2 -2.13 0.00 -0.11 -0.04 2.97 0.70 1ioxA1 CYS 34 HB3 -1.31 0.06 -0.03 -0.04 2.97 1.65 1ioxA1 ASP 35 H -0.24 0.54 0.29 -0.55 8.40 8.44 1ioxA1 ASP 35 HA -0.07 -0.04 0.39 -0.75 4.63 4.16 1ioxA1 ASP 35 HB2 -0.01 0.36 0.19 -0.04 2.71 3.20 1ioxA1 ASP 35 HB3 0.06 -0.07 -0.12 -0.04 2.70 2.53 1ioxA1 GLU 36 H -0.02 0.12 0.22 -0.55 8.60 8.37 1ioxA1 GLU 36 HA 0.08 0.08 0.38 -0.75 4.29 4.08 1ioxA1 GLU 36 HB2 -0.00 -0.07 0.16 -0.04 2.09 2.14 1ioxA1 GLU 36 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1ioxA1 GLU 36 HG2 -0.01 0.01 0.09 -0.04 2.34 2.39 1ioxA1 GLU 36 HG3 -0.01 0.05 0.15 -0.04 2.34 2.49 1ioxA1 GLY 37 H 0.06 -0.02 -0.54 -0.55 8.43 7.38 1ioxA1 GLY 37 HA2 0.06 0.22 0.56 -0.51 4.01 4.34 1ioxA1 GLY 37 HA3 0.06 -0.10 0.22 -0.51 4.01 3.69 1ioxA1 TYR 38 H 0.38 0.48 -0.48 -0.55 8.29 8.11 1ioxA1 TYR 38 HA 0.01 0.08 0.98 -0.75 4.56 4.88 1ioxA1 TYR 38 HB2 0.01 0.03 0.10 -0.04 3.06 3.17 1ioxA1 TYR 38 HB3 0.01 0.06 -0.03 -0.04 2.98 2.97 1ioxA1 TYR 38 HD2 0.01 0.06 -0.09 -0.04 7.15 7.09 1ioxA1 TYR 38 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 1ioxA1 ILE 39 H -0.09 0.60 0.06 -0.55 8.25 8.27 1ioxA1 ILE 39 HA -0.49 0.20 0.75 -0.75 4.18 3.89 1ioxA1 ILE 39 HB -0.08 -0.12 -0.23 -0.04 1.89 1.42 1ioxA1 ILE 39 HG12 -0.07 -0.21 -1.00 -0.04 1.49 0.17 1ioxA1 ILE 39 HG13 -0.04 0.00 -0.35 -0.04 1.21 0.78 1ioxA1 ILE 39 HG23 -0.10 -0.00 -0.02 -0.04 0.93 0.77 1ioxA1 ILE 39 HD13 -0.13 0.03 -0.06 -0.04 0.88 0.69 1ioxA1 GLY 40 H -0.20 0.17 0.08 -0.55 8.43 7.93 1ioxA1 GLY 40 HA2 -0.05 0.05 0.41 -0.51 4.01 3.90 1ioxA1 GLY 40 HA3 -0.04 0.01 0.83 -0.51 4.01 4.31 1ioxA1 ALA 41 H 0.00 0.14 0.16 -0.55 8.40 8.16 1ioxA1 ALA 41 HA 0.05 0.15 0.45 -0.75 4.34 4.24 1ioxA1 ALA 41 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1ioxA1 ARG 42 H 0.05 -0.03 -0.08 -0.55 8.46 7.85 1ioxA1 ARG 42 HA 0.12 0.40 0.51 -0.75 4.34 4.61 1ioxA1 ARG 42 HB2 0.04 -0.14 0.04 -0.04 1.90 1.80 1ioxA1 ARG 42 HB3 0.05 0.03 -0.06 -0.04 1.80 1.78 1ioxA1 ARG 42 HG2 0.08 0.15 0.04 -0.04 1.67 1.90 1ioxA1 ARG 42 HG3 0.09 0.03 -0.07 -0.04 1.67 1.67 1ioxA1 ARG 42 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 1ioxA1 ARG 42 HD3 0.04 0.04 -0.01 -0.04 3.22 3.26 1ioxA1 CYS 43 H 0.13 0.10 -0.97 -0.55 8.50 7.21 1ioxA1 CYS 43 HA 0.32 0.14 0.14 -0.75 4.58 4.42 1ioxA1 CYS 43 HB2 0.13 -0.03 0.18 -0.04 2.97 3.22 1ioxA1 CYS 43 HB3 0.24 0.00 -0.10 -0.04 2.97 3.07 1ioxA1 GLU 44 H 0.05 -0.00 0.09 -0.55 8.60 8.19 1ioxA1 GLU 44 HA 0.03 0.19 0.81 -0.75 4.29 4.56 1ioxA1 GLU 44 HB2 0.02 -0.03 -0.10 -0.04 2.09 1.94 1ioxA1 GLU 44 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 1ioxA1 GLU 44 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.25 1ioxA1 GLU 44 HG3 -0.00 0.06 0.05 -0.04 2.34 2.41 1ioxA1 ARG 45 H 0.01 0.17 0.21 -0.55 8.46 8.29 1ioxA1 ARG 45 HA 0.01 0.17 0.69 -0.75 4.34 4.45 1ioxA1 ARG 45 HB2 -0.03 -0.03 -0.06 -0.04 1.90 1.74 1ioxA1 ARG 45 HB3 -0.02 0.01 -0.05 -0.04 1.80 1.70 1ioxA1 ARG 45 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 1ioxA1 ARG 45 HG3 -0.00 0.02 -0.09 -0.04 1.67 1.56 1ioxA1 ARG 45 HD2 -0.02 -0.07 -0.06 -0.04 3.22 3.03 1ioxA1 ARG 45 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.12 1ioxA1 VAL 46 H 0.02 0.21 0.17 -0.55 8.24 8.08 1ioxA1 VAL 46 HA 0.05 0.14 0.87 -0.75 4.13 4.44 1ioxA1 VAL 46 HB 0.05 0.12 -0.16 -0.04 2.12 2.08 1ioxA1 VAL 46 HG13 0.02 0.00 0.05 -0.04 0.97 1.00 1ioxA1 VAL 46 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 1ioxA1 ASP 47 H 0.06 0.56 -0.16 -0.55 8.40 8.31 1ioxA1 ASP 47 HA 0.09 0.15 0.75 -0.75 4.63 4.87 1ioxA1 ASP 47 HB2 0.02 -0.03 -0.33 -0.04 2.71 2.33 1ioxA1 ASP 47 HB3 0.06 0.02 0.15 -0.04 2.70 2.89 1ioxA1 LEU 48 H 0.07 0.22 -0.07 -0.55 8.37 8.03 1ioxA1 LEU 48 HA 0.11 0.16 0.76 -0.75 4.35 4.64 1ioxA1 LEU 48 HB2 0.06 0.09 0.12 -0.04 1.64 1.86 1ioxA1 LEU 48 HB3 0.04 0.05 0.12 -0.04 1.64 1.80 1ioxA1 LEU 48 HG 0.05 -0.00 0.08 -0.04 1.64 1.73 1ioxA1 LEU 48 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1ioxA1 LEU 48 HD23 0.08 -0.01 0.03 -0.04 0.89 0.95 1ioxA1 PHE 49 H 0.29 0.17 -0.53 -0.55 8.34 7.71 1ioxA1 PHE 49 HA 0.05 0.05 0.29 -0.75 4.62 4.26 1ioxA1 PHE 49 HB2 0.07 -0.02 0.04 -0.04 3.15 3.21 1ioxA1 PHE 49 HB3 0.07 0.03 -0.07 -0.04 3.06 3.05 1ioxA1 PHE 49 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 1ioxA1 PHE 49 HE2 -0.01 0.00 0.00 -0.04 7.38 7.34 1ioxA1 PHE 49 HZ -0.00 -0.00 0.00 -0.04 7.32 7.27 1ioxA1 TYR 50 H 0.54 0.01 -0.54 -0.55 8.29 7.75 1ioxA1 TYR 50 HA 0.11 0.02 0.11 -0.75 4.56 4.05 1ioxA1 TYR 50 HB2 0.07 -0.02 -0.05 -0.04 3.06 3.02 1ioxA1 TYR 50 HB3 0.05 0.02 0.02 -0.04 2.98 3.03 1ioxA1 TYR 50 HD2 0.06 -0.03 -0.01 -0.04 7.15 7.13 1ioxA1 TYR 50 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82