============================================================================= 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 6 0.840 -20.161 -9.428 14.230 -99.200 -91.000 PHE 9 1.000 -7.146 -11.821 10.902 -99.200 -91.000 HIS 15 0.900 -20.763 -4.107 21.749 -99.200 -91.000 TYR 27 0.840 -13.772 -3.783 11.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ds5B1 SER 8 HA 0.00 -0.08 0.24 -0.75 4.49 3.90 2ds5B1 SER 8 HB2 0.01 0.00 0.05 -0.04 3.95 3.97 2ds5B1 SER 8 HB3 0.01 0.00 -0.04 -0.04 3.93 3.86 2ds5B1 GLY 9 H 0.01 0.11 0.07 -0.55 8.43 8.07 2ds5B1 GLY 9 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 2ds5B1 GLY 9 HA3 0.01 0.09 0.40 -0.51 4.01 3.99 2ds5B1 LYS 10 H -0.00 0.12 -0.65 -0.55 8.42 7.33 2ds5B1 LYS 10 HA -0.00 0.07 0.48 -0.75 4.32 4.11 2ds5B1 LYS 10 HB2 -0.01 -0.02 -0.05 -0.04 1.87 1.75 2ds5B1 LYS 10 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.73 2ds5B1 LEU 11 H -0.03 0.13 0.15 -0.55 8.37 8.08 2ds5B1 LEU 11 HA -0.21 0.05 0.63 -0.75 4.35 4.06 2ds5B1 LEU 11 HB2 -0.06 0.01 0.15 -0.04 1.64 1.70 2ds5B1 LEU 11 HB3 -0.59 -0.01 -0.08 -0.04 1.64 0.92 2ds5B1 LEU 11 HG -0.00 0.08 0.03 -0.04 1.64 1.71 2ds5B1 LEU 11 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 2ds5B1 LEU 11 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2ds5B1 LEU 12 H -0.41 0.09 0.23 -0.55 8.37 7.73 2ds5B1 LEU 12 HA -0.32 0.20 0.78 -0.75 4.35 4.26 2ds5B1 LEU 12 HB2 -0.40 -0.11 0.05 -0.04 1.64 1.14 2ds5B1 LEU 12 HB3 -0.83 0.03 -0.05 -0.04 1.64 0.75 2ds5B1 LEU 12 HG -0.22 0.10 -0.15 -0.04 1.64 1.34 2ds5B1 LEU 12 HD13 -0.16 -0.00 -0.05 -0.04 0.93 0.68 2ds5B1 LEU 12 HD23 -0.17 0.04 -0.16 -0.04 0.89 0.55 2ds5B1 TYR 13 H -0.11 0.24 0.06 -0.55 8.29 7.93 2ds5B1 TYR 13 HA -0.10 0.24 0.97 -0.75 4.56 4.92 2ds5B1 TYR 13 HB2 -0.02 -0.00 -0.13 -0.04 3.06 2.86 2ds5B1 TYR 13 HB3 -0.01 0.07 -0.24 -0.04 2.98 2.76 2ds5B1 TYR 13 HD2 -0.03 0.12 -0.24 -0.04 7.15 6.95 2ds5B1 TYR 13 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.74 2ds5B1 CYS 14 H 0.12 0.73 0.09 -0.55 8.50 8.89 2ds5B1 CYS 14 HA 0.20 0.04 0.27 -0.75 4.58 4.34 2ds5B1 CYS 14 HB2 0.10 0.07 0.06 -0.04 2.97 3.15 2ds5B1 CYS 14 HB3 0.12 -0.08 0.21 -0.04 2.97 3.18 2ds5B1 SER 15 H 0.28 0.59 0.31 -0.55 8.46 9.09 2ds5B1 SER 15 HA 0.05 0.14 0.41 -0.75 4.49 4.34 2ds5B1 SER 15 HB2 -0.06 0.08 0.20 -0.04 3.95 4.13 2ds5B1 SER 15 HB3 -0.15 0.07 0.18 -0.04 3.93 3.99 2ds5B1 PHE 16 H 0.38 -0.14 -0.24 -0.55 8.34 7.80 2ds5B1 PHE 16 HA 0.02 0.32 0.90 -0.75 4.62 5.11 2ds5B1 PHE 16 HB2 0.03 -0.20 0.14 -0.04 3.15 3.08 2ds5B1 PHE 16 HB3 0.02 0.07 0.02 -0.04 3.06 3.14 2ds5B1 PHE 16 HD2 0.03 -0.01 0.10 -0.04 7.28 7.36 2ds5B1 PHE 16 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 2ds5B1 PHE 16 HZ 0.00 0.03 -0.05 -0.04 7.32 7.26 2ds5B1 CYS 17 H 0.18 -0.15 0.04 -0.55 8.50 8.03 2ds5B1 CYS 17 HA 0.08 0.36 0.99 -0.75 4.58 5.25 2ds5B1 CYS 17 HB2 0.06 0.10 0.11 -0.04 2.97 3.20 2ds5B1 CYS 17 HB3 0.09 -0.02 -0.01 -0.04 2.97 2.99 2ds5B1 GLY 18 H 0.10 0.20 0.01 -0.55 8.43 8.20 2ds5B1 GLY 18 HA2 0.06 0.14 0.27 -0.51 4.01 3.96 2ds5B1 GLY 18 HA3 0.03 0.18 0.51 -0.51 4.01 4.21 2ds5B1 LYS 19 H 0.10 -0.09 -0.21 -0.55 8.42 7.67 2ds5B1 LYS 19 HA 0.11 0.16 0.53 -0.75 4.32 4.38 2ds5B1 LYS 19 HB2 0.05 -0.17 0.04 -0.04 1.87 1.74 2ds5B1 LYS 19 HB3 0.04 0.08 -0.02 -0.04 1.79 1.85 2ds5B1 LYS 19 HG2 0.05 0.08 -0.01 -0.04 1.46 1.55 2ds5B1 LYS 19 HG3 0.05 0.01 -0.07 -0.04 1.46 1.41 2ds5B1 LYS 19 HD2 0.03 -0.15 -0.02 -0.04 1.69 1.51 2ds5B1 LYS 19 HD3 0.03 0.13 -0.04 -0.04 1.68 1.75 2ds5B1 LYS 19 HE2 0.03 0.05 0.00 -0.04 2.99 3.03 2ds5B1 LYS 19 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2ds5B1 SER 20 H 0.05 0.12 0.18 -0.55 8.46 8.26 2ds5B1 SER 20 HA -0.34 0.35 0.74 -0.75 4.49 4.50 2ds5B1 SER 20 HB2 -0.42 0.00 0.18 -0.04 3.95 3.67 2ds5B1 SER 20 HB3 -0.26 0.11 0.09 -0.04 3.93 3.83 2ds5B1 GLN 21 H -0.40 0.37 0.26 -0.55 8.47 8.16 2ds5B1 GLN 21 HA -0.15 0.02 0.30 -0.75 4.36 3.77 2ds5B1 GLN 21 HB2 -0.20 0.02 0.08 -0.04 2.15 2.02 2ds5B1 GLN 21 HB3 -0.29 0.01 0.10 -0.04 2.02 1.80 2ds5B1 GLN 21 HG2 -0.84 0.05 -0.26 -0.04 2.40 1.32 2ds5B1 GLN 21 HG3 -0.33 0.06 -0.02 -0.04 2.39 2.06 2ds5B1 GLN 21 HE21 -0.27 0.14 0.16 -0.04 6.97 6.95 2ds5B1 GLN 21 HE22 -0.29 0.04 0.00 -0.04 7.69 7.41 2ds5B1 HIS 22 H -0.25 0.00 -0.40 -0.55 8.41 7.22 2ds5B1 HIS 22 HA -0.04 0.24 0.64 -0.75 4.63 4.72 2ds5B1 HIS 22 HB2 -0.05 -0.03 -0.01 -0.04 3.26 3.12 2ds5B1 HIS 22 HB3 -0.03 0.06 0.10 -0.04 3.20 3.28 2ds5B1 HIS 22 HD2 -0.04 0.08 -0.06 -0.04 6.97 6.91 2ds5B1 HIS 22 HE1 -0.07 0.08 -0.06 -0.04 7.75 7.66 2ds5B1 GLU 23 H -0.02 0.33 -0.33 -0.55 8.60 8.04 2ds5B1 GLU 23 HA 0.03 0.23 0.79 -0.75 4.29 4.59 2ds5B1 GLU 23 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2ds5B1 GLU 23 HB3 0.03 0.01 0.13 -0.04 1.99 2.12 2ds5B1 GLU 23 HG2 0.04 0.11 -0.05 -0.04 2.34 2.40 2ds5B1 GLU 23 HG3 0.04 -0.12 -0.10 -0.04 2.34 2.13 2ds5B1 VAL 24 H -0.01 0.25 -0.29 -0.55 8.24 7.64 2ds5B1 VAL 24 HA 0.01 0.21 0.88 -0.75 4.13 4.47 2ds5B1 VAL 24 HB 0.00 -0.26 0.14 -0.04 2.12 1.97 2ds5B1 VAL 24 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 2ds5B1 VAL 24 HG23 -0.02 0.03 -0.29 -0.04 0.95 0.63 2ds5B1 ARG 25 H 0.00 0.01 0.16 -0.55 8.46 8.08 2ds5B1 ARG 25 HA 0.00 0.19 0.52 -0.75 4.34 4.31 2ds5B1 ARG 25 HB2 -0.00 -0.15 0.18 -0.04 1.90 1.89 2ds5B1 ARG 25 HB3 0.00 0.07 0.03 -0.04 1.80 1.86 2ds5B1 ARG 25 HG2 0.00 0.08 0.02 -0.04 1.67 1.74 2ds5B1 ARG 25 HG3 0.00 -0.05 0.05 -0.04 1.67 1.64 2ds5B1 ARG 25 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.15 2ds5B1 ARG 25 HD3 0.00 0.04 0.02 -0.04 3.22 3.23 2ds5B1 LYS 26 H -0.00 -0.06 0.13 -0.55 8.42 7.93 2ds5B1 LYS 26 HA -0.01 0.28 0.72 -0.75 4.32 4.56 2ds5B1 LYS 26 HB2 -0.00 0.11 -0.20 -0.04 1.87 1.74 2ds5B1 LYS 26 HB3 -0.00 -0.12 0.00 -0.04 1.79 1.63 2ds5B1 LYS 26 HG2 0.01 -0.03 -0.28 -0.04 1.46 1.12 2ds5B1 LYS 26 HG3 0.00 0.09 0.04 -0.04 1.46 1.55 2ds5B1 LYS 26 HD2 0.00 -0.05 -0.10 -0.04 1.69 1.50 2ds5B1 LYS 26 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 2ds5B1 LYS 26 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.83 2ds5B1 LYS 26 HE3 0.00 0.02 -0.03 -0.04 2.99 2.93 2ds5B1 LEU 27 H -0.00 0.34 0.08 -0.55 8.37 8.23 2ds5B1 LEU 27 HA 0.03 0.08 0.81 -0.75 4.35 4.52 2ds5B1 LEU 27 HB2 -0.05 -0.02 -0.17 -0.04 1.64 1.36 2ds5B1 LEU 27 HB3 -0.03 0.06 0.06 -0.04 1.64 1.68 2ds5B1 LEU 27 HG 0.10 0.06 -0.34 -0.04 1.64 1.42 2ds5B1 LEU 27 HD13 0.05 -0.01 -0.38 -0.04 0.93 0.54 2ds5B1 LEU 27 HD23 -0.26 0.01 -0.38 -0.04 0.89 0.22 2ds5B1 ILE 28 H 0.06 0.69 0.26 -0.55 8.25 8.71 2ds5B1 ILE 28 HA 0.06 0.12 0.75 -0.75 4.18 4.36 2ds5B1 ILE 28 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 2ds5B1 ILE 28 HG12 0.02 0.05 -0.06 -0.04 1.49 1.45 2ds5B1 ILE 28 HG13 0.02 -0.10 -0.12 -0.04 1.21 0.96 2ds5B1 ILE 28 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 2ds5B1 ILE 28 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 2ds5B1 ALA 29 H 0.07 0.17 0.21 -0.55 8.40 8.31 2ds5B1 ALA 29 HA -0.05 0.19 1.09 -0.75 4.34 4.82 2ds5B1 ALA 29 HB3 0.11 0.02 0.09 -0.04 1.41 1.58 2ds5B1 GLY 30 H -0.27 0.75 0.32 -0.55 8.43 8.69 2ds5B1 GLY 30 HA2 -0.06 0.18 0.80 -0.51 4.01 4.43 2ds5B1 GLY 30 HA3 -0.07 0.02 0.27 -0.51 4.01 3.72 2ds5B1 PRO 31 HA -0.07 0.06 0.58 -0.51 4.44 4.50 2ds5B1 PRO 31 HB2 -0.04 0.03 0.18 -0.04 2.28 2.42 2ds5B1 PRO 31 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2ds5B1 PRO 31 HG2 -0.02 0.05 0.08 -0.04 2.03 2.09 2ds5B1 PRO 31 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2ds5B1 PRO 31 HD2 -0.04 0.11 0.15 -0.04 3.68 3.86 2ds5B1 PRO 31 HD3 -0.04 0.11 0.18 -0.04 3.65 3.86 2ds5B1 SER 32 H -0.13 0.22 0.26 -0.55 8.46 8.26 2ds5B1 SER 32 HA -0.10 0.00 0.33 -0.75 4.49 3.96 2ds5B1 SER 32 HB2 -0.04 0.21 -0.01 -0.04 3.95 4.07 2ds5B1 SER 32 HB3 -0.02 -0.02 0.21 -0.04 3.93 4.06 2ds5B1 VAL 33 H -0.44 0.31 -0.24 -0.55 8.24 7.32 2ds5B1 VAL 33 HA -0.09 0.11 0.54 -0.75 4.13 3.94 2ds5B1 VAL 33 HB -0.06 0.21 -0.21 -0.04 2.12 2.01 2ds5B1 VAL 33 HG13 -0.06 -0.02 -0.31 -0.04 0.97 0.53 2ds5B1 VAL 33 HG23 0.03 -0.00 -0.00 -0.04 0.95 0.94 2ds5B1 TYR 34 H 0.16 0.19 0.26 -0.55 8.29 8.35 2ds5B1 TYR 34 HA 0.07 0.40 0.97 -0.75 4.56 5.25 2ds5B1 TYR 34 HB2 0.08 0.09 0.08 -0.04 3.06 3.27 2ds5B1 TYR 34 HB3 0.05 -0.05 -0.13 -0.04 2.98 2.81 2ds5B1 TYR 34 HD2 0.04 0.03 -0.19 -0.04 7.15 6.98 2ds5B1 TYR 34 HE2 0.02 0.03 -0.09 -0.04 6.85 6.78 2ds5B1 ILE 35 H 0.18 0.68 0.30 -0.55 8.25 8.85 2ds5B1 ILE 35 HA 0.22 -0.07 0.84 -0.75 4.18 4.41 2ds5B1 ILE 35 HB 0.04 0.08 -0.13 -0.04 1.89 1.84 2ds5B1 ILE 35 HG12 -0.15 0.10 -0.09 -0.04 1.49 1.31 2ds5B1 ILE 35 HG13 -0.30 -0.13 0.13 -0.04 1.21 0.86 2ds5B1 ILE 35 HG23 -0.02 0.04 -0.04 -0.04 0.93 0.86 2ds5B1 ILE 35 HD13 -0.68 0.03 -0.12 -0.04 0.88 0.08 2ds5B1 CYS 36 H 0.06 0.02 0.21 -0.55 8.50 8.24 2ds5B1 CYS 36 HA 0.02 0.42 1.01 -0.75 4.58 5.28 2ds5B1 CYS 36 HB2 0.01 0.05 0.20 -0.04 2.97 3.20 2ds5B1 CYS 36 HB3 0.04 0.05 0.09 -0.04 2.97 3.11 2ds5B1 ASP 37 H 0.00 0.35 0.34 -0.55 8.40 8.54 2ds5B1 ASP 37 HA -0.02 0.14 0.43 -0.75 4.63 4.43 2ds5B1 ASP 37 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 2ds5B1 ASP 37 HB3 -0.00 0.08 0.17 -0.04 2.70 2.91 2ds5B1 GLU 38 H 0.00 0.05 -0.10 -0.55 8.60 8.01 2ds5B1 GLU 38 HA -0.01 0.17 0.51 -0.75 4.29 4.21 2ds5B1 GLU 38 HB2 0.01 -0.08 0.09 -0.04 2.09 2.08 2ds5B1 GLU 38 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 2ds5B1 GLU 38 HG2 0.00 0.08 0.06 -0.04 2.34 2.45 2ds5B1 GLU 38 HG3 0.01 -0.14 0.10 -0.04 2.34 2.26 2ds5B1 CYS 39 H -0.01 0.04 -0.17 -0.55 8.50 7.82 2ds5B1 CYS 39 HA -0.03 0.14 0.50 -0.75 4.58 4.44 2ds5B1 CYS 39 HB2 -0.07 -0.04 0.16 -0.04 2.97 2.98 2ds5B1 CYS 39 HB3 -0.19 0.10 0.04 -0.04 2.97 2.87 2ds5B1 VAL 40 H -0.06 0.34 -0.25 -0.55 8.24 7.72 2ds5B1 VAL 40 HA -0.11 0.07 0.44 -0.75 4.13 3.77 2ds5B1 VAL 40 HB -0.04 0.08 0.14 -0.04 2.12 2.26 2ds5B1 VAL 40 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 2ds5B1 VAL 40 HG23 -0.07 0.04 -0.08 -0.04 0.95 0.80 2ds5B1 ASP 41 H -0.03 0.41 -0.20 -0.55 8.40 8.03 2ds5B1 ASP 41 HA -0.02 0.04 0.40 -0.75 4.63 4.29 2ds5B1 ASP 41 HB2 -0.01 0.15 0.22 -0.04 2.71 3.02 2ds5B1 ASP 41 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.66 2ds5B1 LEU 42 H -0.03 0.33 -0.24 -0.55 8.37 7.88 2ds5B1 LEU 42 HA -0.01 0.05 0.47 -0.75 4.35 4.10 2ds5B1 LEU 42 HB2 -0.01 0.00 0.13 -0.04 1.64 1.72 2ds5B1 LEU 42 HB3 -0.03 0.08 0.19 -0.04 1.64 1.84 2ds5B1 LEU 42 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 2ds5B1 LEU 42 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2ds5B1 LEU 42 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 2ds5B1 CYS 43 H -0.06 0.52 -0.14 -0.55 8.50 8.27 2ds5B1 CYS 43 HA -0.04 0.01 0.41 -0.75 4.58 4.20 2ds5B1 CYS 43 HB2 -0.09 0.13 0.21 -0.04 2.97 3.18 2ds5B1 CYS 43 HB3 -0.07 -0.03 0.02 -0.04 2.97 2.85 2ds5B1 ASN 44 H -0.03 0.48 -0.30 -0.55 8.53 8.13 2ds5B1 ASN 44 HA -0.02 0.00 0.43 -0.75 4.76 4.42 2ds5B1 ASN 44 HB2 -0.02 0.21 0.18 -0.04 2.88 3.22 2ds5B1 ASN 44 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 2ds5B1 ASN 44 HD21 -0.02 -0.07 -0.07 -0.04 7.03 6.83 2ds5B1 ASN 44 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.65 2ds5B1 ASP 45 H -0.01 0.38 -0.15 -0.55 8.40 8.07 2ds5B1 ASP 45 HA -0.01 0.01 0.46 -0.75 4.63 4.34 2ds5B1 ASP 45 HB2 -0.01 0.10 0.21 -0.04 2.71 2.98 2ds5B1 ASP 45 HB3 -0.00 0.08 0.11 -0.04 2.70 2.85 2ds5B1 ILE 46 H -0.01 0.43 -0.16 -0.55 8.25 7.96 2ds5B1 ILE 46 HA -0.00 0.03 0.46 -0.75 4.18 3.91 2ds5B1 ILE 46 HB -0.01 0.08 0.19 -0.04 1.89 2.11 2ds5B1 ILE 46 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 2ds5B1 ILE 46 HG13 -0.00 0.18 0.05 -0.04 1.21 1.40 2ds5B1 ILE 46 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 2ds5B1 ILE 46 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.76 2ds5B1 ILE 47 H -0.01 0.60 -0.02 -0.55 8.25 8.27 2ds5B1 ILE 47 HA -0.00 0.04 0.47 -0.75 4.18 3.93 2ds5B1 ILE 47 HB -0.01 0.03 0.15 -0.04 1.89 2.02 2ds5B1 ILE 47 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 2ds5B1 ILE 47 HG13 -0.01 0.12 0.10 -0.04 1.21 1.37 2ds5B1 ILE 47 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2ds5B1 ILE 47 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.73 2ds5B1 ARG 48 H -0.01 0.61 -0.05 -0.55 8.46 8.47 2ds5B1 ARG 48 HA -0.00 0.05 0.49 -0.75 4.34 4.12 2ds5B1 ARG 48 HB2 -0.01 0.03 0.06 -0.04 1.90 1.95 2ds5B1 ARG 48 HB3 -0.00 -0.07 0.04 -0.04 1.80 1.73 2ds5B1 ARG 48 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 2ds5B1 ARG 48 HG3 -0.01 0.02 0.09 -0.04 1.67 1.72 2ds5B1 ARG 48 HD2 -0.01 0.02 -0.13 -0.04 3.22 3.06 2ds5B1 ARG 48 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.09 2ds5B1 GLU 49 H -0.00 0.21 -0.59 -0.55 8.60 7.67 2ds5B1 GLU 49 HA -0.00 0.04 0.33 -0.75 4.29 3.90 2ds5B1 GLU 49 HB2 -0.00 0.09 0.13 -0.04 2.09 2.27 2ds5B1 GLU 49 HB3 0.00 -0.11 0.16 -0.04 1.99 2.00 2ds5B1 GLU 49 HG2 0.00 0.16 0.00 -0.04 2.34 2.46 2ds5B1 GLU 49 HG3 -0.00 0.14 -0.42 -0.04 2.34 2.01 2ds5B1 GLU 50 H -0.00 0.40 0.08 -0.55 8.60 8.53 2ds5B1 GLU 50 HA -0.00 0.13 0.69 -0.75 4.29 4.35 2ds5B1 GLU 50 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.03 2ds5B1 GLU 50 HB3 -0.00 0.18 -0.22 -0.04 1.99 1.90 2ds5B1 GLU 50 HG2 -0.00 -0.03 -0.24 -0.04 2.34 2.02 2ds5B1 GLU 50 HG3 -0.00 -0.08 -0.24 -0.04 2.34 1.97 2ds5B1 ILE 51 H -0.00 0.27 0.04 -0.55 8.25 8.00 2ds5B1 ILE 51 HA -0.00 0.24 0.71 -0.75 4.18 4.38 2ds5B1 ILE 51 HB 0.00 0.01 0.04 -0.04 1.89 1.90 2ds5B1 ILE 51 HG12 0.00 0.07 -0.11 -0.04 1.49 1.41 2ds5B1 ILE 51 HG13 0.00 -0.02 -0.38 -0.04 1.21 0.76 2ds5B1 ILE 51 HG23 0.00 0.00 0.03 -0.04 0.93 0.92 2ds5B1 ILE 51 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79