============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 5 0.840 -5.449 14.485 2.098 -99.200 -91.000 PHE 8 1.000 -0.741 12.963 -10.886 -99.200 -91.000 HIS 14 0.900 -12.866 9.612 3.919 -99.200 -91.000 TYR 26 0.840 -1.616 7.237 -1.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ds8A1 GLY 9 HA2 0.00 -0.02 0.11 -0.51 4.01 3.59 2ds8A1 GLY 9 HA3 0.01 -0.03 0.18 -0.51 4.01 3.66 2ds8A1 LYS 10 H -0.01 0.16 0.08 -0.55 8.42 8.09 2ds8A1 LYS 10 HA 0.00 0.12 0.74 -0.75 4.32 4.43 2ds8A1 LYS 10 HB2 0.01 0.03 -0.03 -0.04 1.87 1.84 2ds8A1 LYS 10 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 2ds8A1 LEU 11 H 0.00 0.14 0.13 -0.55 8.37 8.10 2ds8A1 LEU 11 HA -0.15 0.03 0.54 -0.75 4.35 4.01 2ds8A1 LEU 11 HB2 0.04 0.01 0.17 -0.04 1.64 1.82 2ds8A1 LEU 11 HB3 -0.29 -0.01 -0.05 -0.04 1.64 1.25 2ds8A1 LEU 11 HG 0.02 0.06 0.02 -0.04 1.64 1.70 2ds8A1 LEU 11 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 2ds8A1 LEU 11 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2ds8A1 LEU 12 H -0.34 0.11 0.24 -0.55 8.37 7.83 2ds8A1 LEU 12 HA -0.21 0.21 0.81 -0.75 4.35 4.41 2ds8A1 LEU 12 HB2 -0.39 -0.08 0.06 -0.04 1.64 1.19 2ds8A1 LEU 12 HB3 -0.81 0.01 -0.06 -0.04 1.64 0.74 2ds8A1 LEU 12 HG -0.19 0.18 -0.20 -0.04 1.64 1.39 2ds8A1 LEU 12 HD13 -0.21 -0.00 -0.05 -0.04 0.93 0.62 2ds8A1 LEU 12 HD23 -0.20 0.03 -0.13 -0.04 0.89 0.54 2ds8A1 TYR 13 H -0.00 0.26 0.08 -0.55 8.29 8.08 2ds8A1 TYR 13 HA -0.07 0.18 1.00 -0.75 4.56 4.91 2ds8A1 TYR 13 HB2 0.00 0.00 -0.14 -0.04 3.06 2.88 2ds8A1 TYR 13 HB3 0.00 0.06 -0.28 -0.04 2.98 2.72 2ds8A1 TYR 13 HD2 -0.02 0.11 -0.25 -0.04 7.15 6.95 2ds8A1 TYR 13 HE2 -0.00 0.04 -0.09 -0.04 6.85 6.76 2ds8A1 CYS 14 H 0.13 0.71 0.12 -0.55 8.50 8.91 2ds8A1 CYS 14 HA 0.20 0.03 0.23 -0.75 4.58 4.29 2ds8A1 CYS 14 HB2 0.11 0.07 0.08 -0.04 2.97 3.19 2ds8A1 CYS 14 HB3 0.13 -0.08 0.19 -0.04 2.97 3.17 2ds8A1 SER 15 H 0.25 0.69 0.35 -0.55 8.46 9.21 2ds8A1 SER 15 HA 0.05 0.16 0.47 -0.75 4.49 4.43 2ds8A1 SER 15 HB2 -0.09 0.07 0.23 -0.04 3.95 4.12 2ds8A1 SER 15 HB3 -0.15 0.06 0.17 -0.04 3.93 3.98 2ds8A1 PHE 16 H 0.37 -0.11 -0.11 -0.55 8.34 7.94 2ds8A1 PHE 16 HA 0.02 0.28 0.78 -0.75 4.62 4.95 2ds8A1 PHE 16 HB2 0.03 -0.21 0.17 -0.04 3.15 3.10 2ds8A1 PHE 16 HB3 0.02 0.08 0.02 -0.04 3.06 3.14 2ds8A1 PHE 16 HD2 0.03 -0.01 0.11 -0.04 7.28 7.36 2ds8A1 PHE 16 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2ds8A1 PHE 16 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 2ds8A1 CYS 17 H 0.19 -0.14 0.02 -0.55 8.50 8.02 2ds8A1 CYS 17 HA 0.09 0.37 0.96 -0.75 4.58 5.24 2ds8A1 CYS 17 HB2 0.07 0.11 0.11 -0.04 2.97 3.21 2ds8A1 CYS 17 HB3 0.09 -0.02 0.00 -0.04 2.97 3.00 2ds8A1 GLY 18 H 0.11 0.24 -0.08 -0.55 8.43 8.15 2ds8A1 GLY 18 HA2 0.07 0.14 0.26 -0.51 4.01 3.96 2ds8A1 GLY 18 HA3 0.03 0.15 0.43 -0.51 4.01 4.12 2ds8A1 LYS 19 H 0.10 -0.10 -0.31 -0.55 8.42 7.56 2ds8A1 LYS 19 HA 0.13 0.16 0.53 -0.75 4.32 4.39 2ds8A1 LYS 19 HB2 0.06 -0.18 0.03 -0.04 1.87 1.75 2ds8A1 LYS 19 HB3 0.05 0.07 -0.01 -0.04 1.79 1.86 2ds8A1 LYS 19 HG2 0.06 0.09 -0.01 -0.04 1.46 1.56 2ds8A1 LYS 19 HG3 0.06 0.01 -0.06 -0.04 1.46 1.43 2ds8A1 LYS 19 HD2 0.04 -0.14 -0.02 -0.04 1.69 1.52 2ds8A1 LYS 19 HD3 0.03 0.09 -0.05 -0.04 1.68 1.71 2ds8A1 LYS 19 HE2 0.03 0.06 -0.00 -0.04 2.99 3.03 2ds8A1 LYS 19 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2ds8A1 SER 20 H 0.07 0.13 0.16 -0.55 8.46 8.27 2ds8A1 SER 20 HA -0.31 0.29 0.77 -0.75 4.49 4.48 2ds8A1 SER 20 HB2 -0.51 0.06 0.13 -0.04 3.95 3.59 2ds8A1 SER 20 HB3 -0.19 0.10 0.08 -0.04 3.93 3.88 2ds8A1 GLN 21 H -0.35 0.53 0.28 -0.55 8.47 8.38 2ds8A1 GLN 21 HA -0.16 -0.00 0.32 -0.75 4.36 3.77 2ds8A1 GLN 21 HB2 -0.27 0.05 0.05 -0.04 2.15 1.95 2ds8A1 GLN 21 HB3 -0.28 0.01 0.10 -0.04 2.02 1.81 2ds8A1 GLN 21 HG2 -0.49 -0.09 0.19 -0.04 2.40 1.97 2ds8A1 GLN 21 HG3 -0.94 0.06 -0.13 -0.04 2.39 1.34 2ds8A1 GLN 21 HE21 -0.18 0.07 0.00 -0.04 6.97 6.82 2ds8A1 GLN 21 HE22 -0.27 -0.01 -0.02 -0.04 7.69 7.35 2ds8A1 HIS 22 H -0.17 0.01 -0.37 -0.55 8.41 7.34 2ds8A1 HIS 22 HA -0.05 0.21 0.54 -0.75 4.63 4.58 2ds8A1 HIS 22 HB2 -0.07 -0.05 -0.00 -0.04 3.26 3.10 2ds8A1 HIS 22 HB3 -0.04 0.05 0.10 -0.04 3.20 3.27 2ds8A1 HIS 22 HD2 -0.04 0.06 -0.01 -0.04 6.97 6.93 2ds8A1 HIS 22 HE1 -0.07 0.05 -0.06 -0.04 7.75 7.63 2ds8A1 GLU 23 H -0.01 0.42 -0.42 -0.55 8.60 8.04 2ds8A1 GLU 23 HA 0.03 0.25 0.91 -0.75 4.29 4.72 2ds8A1 GLU 23 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 2ds8A1 GLU 23 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 2ds8A1 GLU 23 HG2 0.04 0.10 -0.04 -0.04 2.34 2.40 2ds8A1 GLU 23 HG3 0.05 -0.09 -0.17 -0.04 2.34 2.08 2ds8A1 VAL 24 H -0.02 0.23 -0.12 -0.55 8.24 7.78 2ds8A1 VAL 24 HA 0.00 0.23 1.00 -0.75 4.13 4.61 2ds8A1 VAL 24 HB -0.00 -0.26 0.18 -0.04 2.12 2.00 2ds8A1 VAL 24 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 2ds8A1 VAL 24 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.70 2ds8A1 ARG 25 H -0.00 0.01 0.19 -0.55 8.46 8.10 2ds8A1 ARG 25 HA -0.00 0.20 0.53 -0.75 4.34 4.31 2ds8A1 ARG 25 HB2 -0.00 -0.11 0.13 -0.04 1.90 1.87 2ds8A1 ARG 25 HB3 -0.00 0.07 0.07 -0.04 1.80 1.89 2ds8A1 ARG 25 HG2 -0.00 0.09 0.01 -0.04 1.67 1.73 2ds8A1 ARG 25 HG3 -0.00 -0.09 0.11 -0.04 1.67 1.65 2ds8A1 ARG 25 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 2ds8A1 ARG 25 HD3 -0.00 0.05 0.02 -0.04 3.22 3.24 2ds8A1 LYS 26 H -0.01 -0.07 0.12 -0.55 8.42 7.91 2ds8A1 LYS 26 HA -0.01 0.28 0.72 -0.75 4.32 4.55 2ds8A1 LYS 26 HB2 -0.00 -0.15 -0.00 -0.04 1.87 1.68 2ds8A1 LYS 26 HB3 -0.00 0.08 0.00 -0.04 1.79 1.83 2ds8A1 LYS 26 HG2 -0.01 0.37 -0.57 -0.04 1.46 1.21 2ds8A1 LYS 26 HG3 -0.00 -0.09 -0.19 -0.04 1.46 1.14 2ds8A1 LYS 26 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 2ds8A1 LYS 26 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 2ds8A1 LYS 26 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.95 2ds8A1 LYS 26 HE3 -0.01 0.11 0.06 -0.04 2.99 3.11 2ds8A1 LEU 27 H -0.01 0.36 0.12 -0.55 8.37 8.29 2ds8A1 LEU 27 HA 0.03 0.09 0.84 -0.75 4.35 4.55 2ds8A1 LEU 27 HB2 -0.05 -0.02 -0.17 -0.04 1.64 1.36 2ds8A1 LEU 27 HB3 -0.05 0.07 0.04 -0.04 1.64 1.66 2ds8A1 LEU 27 HG 0.07 0.07 -0.33 -0.04 1.64 1.41 2ds8A1 LEU 27 HD13 0.06 0.00 -0.36 -0.04 0.93 0.59 2ds8A1 LEU 27 HD23 -0.25 0.01 -0.30 -0.04 0.89 0.31 2ds8A1 ILE 28 H 0.08 0.69 0.30 -0.55 8.25 8.77 2ds8A1 ILE 28 HA 0.06 0.19 0.96 -0.75 4.18 4.64 2ds8A1 ILE 28 HB 0.04 -0.03 0.10 -0.04 1.89 1.97 2ds8A1 ILE 28 HG12 0.02 0.08 -0.10 -0.04 1.49 1.45 2ds8A1 ILE 28 HG13 0.02 -0.16 -0.31 -0.04 1.21 0.72 2ds8A1 ILE 28 HG23 0.03 0.03 -0.09 -0.04 0.93 0.85 2ds8A1 ILE 28 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 2ds8A1 ALA 29 H 0.08 0.20 0.19 -0.55 8.40 8.32 2ds8A1 ALA 29 HA 0.01 0.18 1.21 -0.75 4.34 4.98 2ds8A1 ALA 29 HB3 0.13 0.04 0.05 -0.04 1.41 1.58 2ds8A1 GLY 30 H -0.21 0.65 0.28 -0.55 8.43 8.60 2ds8A1 GLY 30 HA2 -0.04 0.20 0.78 -0.51 4.01 4.44 2ds8A1 GLY 30 HA3 -0.06 -0.04 0.34 -0.51 4.01 3.73 2ds8A1 PRO 31 HA -0.05 0.12 0.43 -0.51 4.44 4.42 2ds8A1 PRO 31 HB2 -0.05 -0.03 0.10 -0.04 2.28 2.27 2ds8A1 PRO 31 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2ds8A1 PRO 31 HG2 -0.02 0.05 0.09 -0.04 2.03 2.10 2ds8A1 PRO 31 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 2ds8A1 PRO 31 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 2ds8A1 PRO 31 HD3 -0.03 0.14 0.21 -0.04 3.65 3.92 2ds8A1 SER 32 H -0.11 0.02 -0.11 -0.55 8.46 7.71 2ds8A1 SER 32 HA -0.14 0.23 0.72 -0.75 4.49 4.55 2ds8A1 SER 32 HB2 -0.06 -0.02 0.03 -0.04 3.95 3.86 2ds8A1 SER 32 HB3 -0.04 0.02 0.15 -0.04 3.93 4.03 2ds8A1 VAL 33 H -0.30 0.15 -0.08 -0.55 8.24 7.45 2ds8A1 VAL 33 HA -0.18 0.24 0.82 -0.75 4.13 4.26 2ds8A1 VAL 33 HB -0.05 -0.01 0.10 -0.04 2.12 2.12 2ds8A1 VAL 33 HG13 -0.08 0.01 -0.17 -0.04 0.97 0.69 2ds8A1 VAL 33 HG23 -0.06 -0.04 -0.09 -0.04 0.95 0.71 2ds8A1 TYR 34 H 0.09 0.19 0.28 -0.55 8.29 8.31 2ds8A1 TYR 34 HA 0.07 0.38 1.03 -0.75 4.56 5.28 2ds8A1 TYR 34 HB2 0.07 0.11 0.05 -0.04 3.06 3.26 2ds8A1 TYR 34 HB3 0.05 -0.04 -0.12 -0.04 2.98 2.83 2ds8A1 TYR 34 HD2 0.04 0.02 -0.18 -0.04 7.15 6.99 2ds8A1 TYR 34 HE2 0.02 0.04 -0.12 -0.04 6.85 6.75 2ds8A1 ILE 35 H 0.19 0.72 0.35 -0.55 8.25 8.96 2ds8A1 ILE 35 HA 0.26 -0.07 0.91 -0.75 4.18 4.53 2ds8A1 ILE 35 HB 0.21 0.07 -0.10 -0.04 1.89 2.03 2ds8A1 ILE 35 HG12 -0.09 0.15 -0.12 -0.04 1.49 1.39 2ds8A1 ILE 35 HG13 -0.17 -0.17 0.14 -0.04 1.21 0.96 2ds8A1 ILE 35 HG23 0.03 0.04 -0.03 -0.04 0.93 0.93 2ds8A1 ILE 35 HD13 -0.50 0.03 -0.14 -0.04 0.88 0.23 2ds8A1 CYS 36 H 0.08 0.01 0.22 -0.55 8.50 8.26 2ds8A1 CYS 36 HA 0.03 0.41 1.01 -0.75 4.58 5.28 2ds8A1 CYS 36 HB2 0.02 0.09 0.24 -0.04 2.97 3.28 2ds8A1 CYS 36 HB3 0.05 0.04 0.11 -0.04 2.97 3.13 2ds8A1 ASP 37 H 0.00 0.37 0.31 -0.55 8.40 8.54 2ds8A1 ASP 37 HA -0.02 0.14 0.41 -0.75 4.63 4.41 2ds8A1 ASP 37 HB2 -0.01 0.10 0.07 -0.04 2.71 2.84 2ds8A1 ASP 37 HB3 -0.01 0.07 0.15 -0.04 2.70 2.87 2ds8A1 GLU 38 H -0.00 0.06 -0.09 -0.55 8.60 8.02 2ds8A1 GLU 38 HA -0.01 0.17 0.49 -0.75 4.29 4.18 2ds8A1 GLU 38 HB2 0.01 -0.09 0.11 -0.04 2.09 2.08 2ds8A1 GLU 38 HB3 0.00 0.10 0.02 -0.04 1.99 2.07 2ds8A1 GLU 38 HG2 0.00 0.09 0.06 -0.04 2.34 2.45 2ds8A1 GLU 38 HG3 0.00 -0.12 0.10 -0.04 2.34 2.28 2ds8A1 CYS 39 H -0.02 0.04 -0.16 -0.55 8.50 7.81 2ds8A1 CYS 39 HA -0.06 0.13 0.51 -0.75 4.58 4.41 2ds8A1 CYS 39 HB2 -0.10 -0.05 0.16 -0.04 2.97 2.95 2ds8A1 CYS 39 HB3 -0.29 0.09 0.05 -0.04 2.97 2.79 2ds8A1 VAL 40 H -0.07 0.38 -0.23 -0.55 8.24 7.77 2ds8A1 VAL 40 HA -0.13 0.05 0.39 -0.75 4.13 3.69 2ds8A1 VAL 40 HB -0.04 0.10 0.13 -0.04 2.12 2.27 2ds8A1 VAL 40 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 2ds8A1 VAL 40 HG23 -0.06 0.05 -0.08 -0.04 0.95 0.81 2ds8A1 ASP 41 H -0.04 0.35 -0.35 -0.55 8.40 7.81 2ds8A1 ASP 41 HA -0.03 0.05 0.43 -0.75 4.63 4.32 2ds8A1 ASP 41 HB2 -0.02 0.23 0.24 -0.04 2.71 3.12 2ds8A1 ASP 41 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 2ds8A1 LEU 42 H -0.04 0.36 -0.06 -0.55 8.37 8.08 2ds8A1 LEU 42 HA -0.02 0.04 0.45 -0.75 4.35 4.06 2ds8A1 LEU 42 HB2 -0.05 0.05 0.21 -0.04 1.64 1.80 2ds8A1 LEU 42 HB3 -0.03 0.00 0.01 -0.04 1.64 1.58 2ds8A1 LEU 42 HG -0.01 0.01 0.05 -0.04 1.64 1.66 2ds8A1 LEU 42 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2ds8A1 LEU 42 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2ds8A1 CYS 43 H -0.09 0.50 -0.24 -0.55 8.50 8.12 2ds8A1 CYS 43 HA -0.05 0.02 0.47 -0.75 4.58 4.26 2ds8A1 CYS 43 HB2 -0.10 0.13 0.16 -0.04 2.97 3.11 2ds8A1 CYS 43 HB3 -0.08 -0.03 0.04 -0.04 2.97 2.86 2ds8A1 ASN 44 H -0.04 0.41 -0.27 -0.55 8.53 8.08 2ds8A1 ASN 44 HA -0.02 0.02 0.45 -0.75 4.76 4.46 2ds8A1 ASN 44 HB2 -0.02 0.19 0.22 -0.04 2.88 3.23 2ds8A1 ASN 44 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 2ds8A1 ASN 44 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 2ds8A1 ASN 44 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2ds8A1 ASP 45 H -0.02 0.44 -0.07 -0.55 8.40 8.20 2ds8A1 ASP 45 HA -0.01 0.06 0.44 -0.75 4.63 4.37 2ds8A1 ASP 45 HB2 -0.01 0.08 0.16 -0.04 2.71 2.89 2ds8A1 ASP 45 HB3 -0.01 0.08 0.12 -0.04 2.70 2.84 2ds8A1 ILE 46 H -0.02 0.37 -0.28 -0.55 8.25 7.78 2ds8A1 ILE 46 HA -0.00 0.02 0.47 -0.75 4.18 3.92 2ds8A1 ILE 46 HB -0.01 0.10 0.20 -0.04 1.89 2.13 2ds8A1 ILE 46 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 2ds8A1 ILE 46 HG13 -0.01 0.30 0.14 -0.04 1.21 1.60 2ds8A1 ILE 46 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 2ds8A1 ILE 46 HD13 -0.00 -0.04 -0.03 -0.04 0.88 0.77 2ds8A1 ILE 47 H -0.01 0.62 0.04 -0.55 8.25 8.34 2ds8A1 ILE 47 HA -0.01 0.01 0.39 -0.75 4.18 3.82 2ds8A1 ILE 47 HB -0.01 0.05 0.13 -0.04 1.89 2.01 2ds8A1 ILE 47 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 2ds8A1 ILE 47 HG13 -0.02 0.19 0.16 -0.04 1.21 1.51 2ds8A1 ILE 47 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2ds8A1 ILE 47 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.75 2ds8A1 ARG 48 H -0.01 0.39 -0.44 -0.55 8.46 7.85 2ds8A1 ARG 48 HA -0.01 0.02 0.54 -0.75 4.34 4.14 2ds8A1 ARG 48 HB2 -0.01 0.08 0.07 -0.04 1.90 2.00 2ds8A1 ARG 48 HB3 -0.01 0.02 0.04 -0.04 1.80 1.82 2ds8A1 ARG 48 HG2 -0.00 0.02 -0.08 -0.04 1.67 1.56 2ds8A1 ARG 48 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 2ds8A1 ARG 48 HD2 -0.01 -0.00 -0.10 -0.04 3.22 3.07 2ds8A1 ARG 48 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07 2ds8A1 GLU 49 H -0.00 0.30 -0.25 -0.55 8.60 8.11 2ds8A1 GLU 49 HA -0.00 -0.02 0.40 -0.75 4.29 3.91 2ds8A1 GLU 49 HB2 -0.00 0.06 -0.16 -0.04 2.09 1.95 2ds8A1 GLU 49 HB3 -0.00 0.19 0.19 -0.04 1.99 2.33 2ds8A1 GLU 49 HG2 -0.00 -0.05 0.14 -0.04 2.34 2.38 2ds8A1 GLU 49 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 2ds8A1 GLU 50 H -0.00 0.45 0.16 -0.55 8.60 8.65 2ds8A1 GLU 50 HA -0.00 0.02 0.40 -0.75 4.29 3.96 2ds8A1 GLU 50 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 2ds8A1 GLU 50 HB3 -0.00 0.28 -0.14 -0.04 1.99 2.09 2ds8A1 GLU 50 HG2 -0.00 -0.00 -0.33 -0.04 2.34 1.96 2ds8A1 GLU 50 HG3 -0.00 -0.08 -0.30 -0.04 2.34 1.92 2ds8A1 ILE 51 H -0.00 0.26 0.03 -0.55 8.25 8.00 2ds8A1 ILE 51 HA -0.00 0.24 0.70 -0.75 4.18 4.37 2ds8A1 ILE 51 HB -0.00 0.01 0.05 -0.04 1.89 1.91 2ds8A1 ILE 51 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.43 2ds8A1 ILE 51 HG13 0.00 0.01 0.05 -0.04 1.21 1.23 2ds8A1 ILE 51 HG23 -0.00 0.00 -0.23 -0.04 0.93 0.66 2ds8A1 ILE 51 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83