============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 2 0.840 -20.396 53.210 -48.087 -99.200 -91.000 TYR 17 0.840 -12.944 32.285 -51.985 -99.200 -91.000 TYR 23 0.840 -7.868 19.893 -48.811 -99.200 -91.000 HIS 39 0.900 -14.477 40.982 -55.985 -99.200 -91.000 TRP 42 1.040 -11.990 47.396 -59.656 -99.200 -91.000 TRP6 42 1.020 -13.822 46.204 -60.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ovvD1 ASP 1 HA -0.01 0.00 0.20 -0.75 4.63 4.07 1ovvD1 ASP 1 HB2 0.09 0.02 0.02 -0.04 2.71 2.80 1ovvD1 ASP 1 HB3 0.05 -0.00 0.06 -0.04 2.70 2.77 1ovvD1 TYR 2 H 0.13 0.32 0.16 -0.55 8.29 8.36 1ovvD1 TYR 2 HA 0.01 0.14 0.62 -0.75 4.56 4.58 1ovvD1 TYR 2 HB2 0.00 0.01 0.09 -0.04 3.06 3.12 1ovvD1 TYR 2 HB3 0.00 0.06 0.09 -0.04 2.98 3.09 1ovvD1 TYR 2 HD2 0.00 0.03 0.02 -0.04 7.15 7.16 1ovvD1 TYR 2 HE2 -0.01 0.04 0.02 -0.04 6.85 6.86 1ovvD1 LEU 3 H -0.64 0.22 0.03 -0.55 8.37 7.44 1ovvD1 LEU 3 HA -0.11 0.12 0.65 -0.75 4.35 4.26 1ovvD1 LEU 3 HB2 -0.24 0.09 0.01 -0.04 1.64 1.45 1ovvD1 LEU 3 HB3 -0.14 0.05 0.08 -0.04 1.64 1.59 1ovvD1 LEU 3 HG -1.21 -0.11 0.08 -0.04 1.64 0.36 1ovvD1 LEU 3 HD13 -0.26 0.04 -0.01 -0.04 0.93 0.65 1ovvD1 LEU 3 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 1ovvD1 ARG 4 H -0.12 0.07 -0.41 -0.55 8.46 7.45 1ovvD1 ARG 4 HA -0.03 0.11 0.42 -0.75 4.34 4.09 1ovvD1 ARG 4 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 1ovvD1 ARG 4 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.76 1ovvD1 ARG 4 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 1ovvD1 ARG 4 HG3 -0.04 -0.01 -0.02 -0.04 1.67 1.56 1ovvD1 ARG 4 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1ovvD1 ARG 4 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 1ovvD1 GLU 5 H 0.00 0.21 -0.37 -0.55 8.60 7.90 1ovvD1 GLU 5 HA 0.02 0.07 0.45 -0.75 4.29 4.08 1ovvD1 GLU 5 HB2 0.07 0.02 0.30 -0.04 2.09 2.45 1ovvD1 GLU 5 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 1ovvD1 GLU 5 HG2 0.06 0.10 0.05 -0.04 2.34 2.51 1ovvD1 GLU 5 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1ovvD1 LEU 6 H 0.03 0.60 -0.08 -0.55 8.37 8.37 1ovvD1 LEU 6 HA 0.04 -0.02 0.36 -0.75 4.35 3.97 1ovvD1 LEU 6 HB2 0.01 0.02 0.18 -0.04 1.64 1.81 1ovvD1 LEU 6 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 1ovvD1 LEU 6 HG 0.07 0.03 0.19 -0.04 1.64 1.89 1ovvD1 LEU 6 HD13 0.09 -0.04 -0.05 -0.04 0.93 0.89 1ovvD1 LEU 6 HD23 0.05 -0.01 0.03 -0.04 0.89 0.91 1ovvD1 LEU 7 H -0.00 0.99 -0.26 -0.55 8.37 8.55 1ovvD1 LEU 7 HA 0.03 -0.04 0.49 -0.75 4.35 4.08 1ovvD1 LEU 7 HB2 -0.01 0.17 0.20 -0.04 1.64 1.95 1ovvD1 LEU 7 HB3 0.00 0.22 0.16 -0.04 1.64 1.98 1ovvD1 LEU 7 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 1ovvD1 LEU 7 HD13 0.03 -0.03 0.10 -0.04 0.93 0.99 1ovvD1 LEU 7 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1ovvD1 LYS 8 H 0.02 0.60 -0.26 -0.55 8.42 8.23 1ovvD1 LYS 8 HA 0.02 -0.03 0.15 -0.75 4.32 3.70 1ovvD1 LYS 8 HB2 0.02 0.15 0.19 -0.04 1.87 2.19 1ovvD1 LYS 8 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 1ovvD1 LYS 8 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1ovvD1 LYS 8 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 1ovvD1 LYS 8 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1ovvD1 LYS 8 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1ovvD1 LYS 8 HE2 0.02 0.08 0.05 -0.04 2.99 3.09 1ovvD1 LYS 8 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1ovvD1 LEU 9 H 0.03 0.61 -0.06 -0.55 8.37 8.41 1ovvD1 LEU 9 HA 0.03 -0.03 0.39 -0.75 4.35 3.99 1ovvD1 LEU 9 HB2 0.04 0.10 0.23 -0.04 1.64 1.97 1ovvD1 LEU 9 HB3 0.04 -0.06 0.00 -0.04 1.64 1.59 1ovvD1 LEU 9 HG 0.03 0.14 -0.03 -0.04 1.64 1.74 1ovvD1 LEU 9 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 1ovvD1 LEU 9 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1ovvD1 GLU 10 H 0.05 0.89 -0.11 -0.55 8.60 8.87 1ovvD1 GLU 10 HA 0.08 -0.06 0.47 -0.75 4.29 4.03 1ovvD1 GLU 10 HB2 0.06 0.17 0.13 -0.04 2.09 2.41 1ovvD1 GLU 10 HB3 0.09 -0.09 0.02 -0.04 1.99 1.97 1ovvD1 GLU 10 HG2 0.07 0.01 0.03 -0.04 2.34 2.40 1ovvD1 GLU 10 HG3 0.08 -0.01 -0.08 -0.04 2.34 2.28 1ovvD1 LEU 11 H 0.04 0.62 -0.01 -0.55 8.37 8.47 1ovvD1 LEU 11 HA 0.03 -0.02 0.41 -0.75 4.35 4.01 1ovvD1 LEU 11 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 1ovvD1 LEU 11 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 1ovvD1 LEU 11 HG 0.03 0.01 0.02 -0.04 1.64 1.66 1ovvD1 LEU 11 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 1ovvD1 LEU 11 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1ovvD1 GLN 12 H 0.03 0.64 -0.23 -0.55 8.47 8.37 1ovvD1 GLN 12 HA 0.02 0.07 0.49 -0.75 4.36 4.19 1ovvD1 GLN 12 HB2 0.03 0.12 0.17 -0.04 2.15 2.43 1ovvD1 GLN 12 HB3 0.02 -0.07 0.02 -0.04 2.02 1.94 1ovvD1 GLN 12 HG2 0.01 -0.04 0.00 -0.04 2.40 2.33 1ovvD1 GLN 12 HG3 0.02 0.02 -0.03 -0.04 2.39 2.36 1ovvD1 GLN 12 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.88 1ovvD1 GLN 12 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1ovvD1 ALA 13 H 0.06 0.55 0.09 -0.55 8.40 8.55 1ovvD1 ALA 13 HA 0.04 -0.01 0.50 -0.75 4.34 4.11 1ovvD1 ALA 13 HB3 0.17 0.03 0.13 -0.04 1.41 1.69 1ovvD1 ILE 14 H 0.07 0.58 -0.36 -0.55 8.25 7.99 1ovvD1 ILE 14 HA 0.12 -0.01 0.39 -0.75 4.18 3.92 1ovvD1 ILE 14 HB 0.04 0.24 0.11 -0.04 1.89 2.24 1ovvD1 ILE 14 HG12 0.01 -0.07 0.18 -0.04 1.49 1.57 1ovvD1 ILE 14 HG13 -0.02 -0.06 -0.02 -0.04 1.21 1.07 1ovvD1 ILE 14 HG23 0.02 0.05 -0.15 -0.04 0.93 0.82 1ovvD1 ILE 14 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.82 1ovvD1 LYS 15 H 0.05 0.53 -0.59 -0.55 8.42 7.86 1ovvD1 LYS 15 HA 0.03 0.16 0.99 -0.75 4.32 4.75 1ovvD1 LYS 15 HB2 0.01 -0.03 0.11 -0.04 1.87 1.93 1ovvD1 LYS 15 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 1ovvD1 LYS 15 HG2 0.02 -0.07 0.03 -0.04 1.46 1.39 1ovvD1 LYS 15 HG3 0.03 0.26 0.18 -0.04 1.46 1.88 1ovvD1 LYS 15 HD2 0.01 -0.02 0.12 -0.04 1.69 1.77 1ovvD1 LYS 15 HD3 0.01 -0.07 0.04 -0.04 1.68 1.62 1ovvD1 LYS 15 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 1ovvD1 LYS 15 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1ovvD1 GLN 16 H 0.03 0.33 -0.09 -0.55 8.47 8.19 1ovvD1 GLN 16 HA -0.03 0.19 0.85 -0.75 4.36 4.61 1ovvD1 GLN 16 HB2 -0.12 0.03 0.19 -0.04 2.15 2.22 1ovvD1 GLN 16 HB3 -0.13 -0.03 0.03 -0.04 2.02 1.86 1ovvD1 GLN 16 HG2 -0.02 0.14 -0.04 -0.04 2.40 2.44 1ovvD1 GLN 16 HG3 -0.06 -0.02 -0.01 -0.04 2.39 2.26 1ovvD1 GLN 16 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.89 1ovvD1 GLN 16 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 1ovvD1 TYR 17 H 0.09 0.65 0.18 -0.55 8.29 8.65 1ovvD1 TYR 17 HA 0.00 0.02 0.48 -0.75 4.56 4.32 1ovvD1 TYR 17 HB2 -0.01 0.15 0.20 -0.04 3.06 3.36 1ovvD1 TYR 17 HB3 -0.01 0.02 0.02 -0.04 2.98 2.96 1ovvD1 TYR 17 HD2 -0.00 0.04 0.02 -0.04 7.15 7.17 1ovvD1 TYR 17 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1ovvD1 ARG 18 H 0.10 0.34 -0.31 -0.55 8.46 8.04 1ovvD1 ARG 18 HA 0.06 0.02 0.28 -0.75 4.34 3.94 1ovvD1 ARG 18 HB2 0.04 0.06 0.10 -0.04 1.90 2.06 1ovvD1 ARG 18 HB3 0.03 0.01 -0.07 -0.04 1.80 1.72 1ovvD1 ARG 18 HG2 0.02 -0.06 0.06 -0.04 1.67 1.65 1ovvD1 ARG 18 HG3 0.03 0.06 0.13 -0.04 1.67 1.85 1ovvD1 ARG 18 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 1ovvD1 ARG 18 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1ovvD1 GLU 19 H 0.02 0.10 -0.88 -0.55 8.60 7.30 1ovvD1 GLU 19 HA 0.03 0.05 0.44 -0.75 4.29 4.05 1ovvD1 GLU 19 HB2 -0.02 0.19 0.22 -0.04 2.09 2.44 1ovvD1 GLU 19 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 1ovvD1 GLU 19 HG2 0.00 0.42 0.20 -0.04 2.34 2.93 1ovvD1 GLU 19 HG3 -0.01 -0.05 0.11 -0.04 2.34 2.34 1ovvD1 ALA 20 H 0.01 0.61 0.09 -0.55 8.40 8.56 1ovvD1 ALA 20 HA 0.07 -0.01 0.48 -0.75 4.34 4.13 1ovvD1 ALA 20 HB3 0.03 0.00 0.14 -0.04 1.41 1.54 1ovvD1 LEU 21 H 0.07 0.62 -0.40 -0.55 8.37 8.12 1ovvD1 LEU 21 HA 0.06 -0.06 0.13 -0.75 4.35 3.73 1ovvD1 LEU 21 HB2 0.06 -0.03 -0.04 -0.04 1.64 1.60 1ovvD1 LEU 21 HB3 0.04 0.19 0.07 -0.04 1.64 1.89 1ovvD1 LEU 21 HG 0.02 0.02 -0.13 -0.04 1.64 1.51 1ovvD1 LEU 21 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1ovvD1 LEU 21 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 1ovvD1 GLU 22 H 0.06 0.28 -0.59 -0.55 8.60 7.80 1ovvD1 GLU 22 HA 0.03 -0.02 0.21 -0.75 4.29 3.75 1ovvD1 GLU 22 HB2 0.05 0.12 0.23 -0.04 2.09 2.45 1ovvD1 GLU 22 HB3 0.06 -0.06 -0.02 -0.04 1.99 1.93 1ovvD1 GLU 22 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 1ovvD1 GLU 22 HG3 0.02 -0.05 0.00 -0.04 2.34 2.28 1ovvD1 TYR 23 H 0.17 0.38 -0.19 -0.55 8.29 8.10 1ovvD1 TYR 23 HA -0.00 0.05 0.46 -0.75 4.56 4.32 1ovvD1 TYR 23 HB2 -0.00 -0.04 0.07 -0.04 3.06 3.05 1ovvD1 TYR 23 HB3 -0.00 0.07 0.17 -0.04 2.98 3.17 1ovvD1 TYR 23 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.11 1ovvD1 TYR 23 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.76 1ovvD1 VAL 24 H 0.05 0.52 -0.06 -0.55 8.24 8.20 1ovvD1 VAL 24 HA -0.19 0.10 0.60 -0.75 4.13 3.88 1ovvD1 VAL 24 HB -0.33 0.08 0.02 -0.04 2.12 1.85 1ovvD1 VAL 24 HG13 0.20 -0.02 -0.03 -0.04 0.97 1.08 1ovvD1 VAL 24 HG23 -0.04 -0.06 -0.26 -0.04 0.95 0.56 1ovvD1 LYS 25 H -0.06 0.15 0.04 -0.55 8.42 7.99 1ovvD1 LYS 25 HA -0.00 0.23 0.42 -0.75 4.32 4.20 1ovvD1 LYS 25 HB2 -0.03 0.04 0.13 -0.04 1.87 1.97 1ovvD1 LYS 25 HB3 -0.02 -0.04 0.23 -0.04 1.79 1.92 1ovvD1 LYS 25 HG2 -0.01 -0.08 -0.03 -0.04 1.46 1.30 1ovvD1 LYS 25 HG3 -0.01 0.09 -0.02 -0.04 1.46 1.48 1ovvD1 LYS 25 HD2 -0.01 0.06 -0.00 -0.04 1.69 1.69 1ovvD1 LYS 25 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1ovvD1 LYS 25 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1ovvD1 LYS 25 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1ovvD1 LEU 26 H 0.01 0.72 0.27 -0.55 8.37 8.82 1ovvD1 LEU 26 HA 0.00 0.16 0.54 -0.75 4.35 4.30 1ovvD1 LEU 26 HB2 0.04 0.12 0.21 -0.04 1.64 1.98 1ovvD1 LEU 26 HB3 0.03 -0.21 0.07 -0.04 1.64 1.49 1ovvD1 LEU 26 HG 0.03 0.10 -0.05 -0.04 1.64 1.68 1ovvD1 LEU 26 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1ovvD1 LEU 26 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1ovvD1 PRO 27 HA -0.01 0.08 0.37 -0.51 4.44 4.37 1ovvD1 PRO 27 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.32 1ovvD1 PRO 27 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1ovvD1 PRO 27 HG2 -0.01 0.04 0.13 -0.04 2.03 2.15 1ovvD1 PRO 27 HG3 -0.01 0.08 0.15 -0.04 2.03 2.21 1ovvD1 PRO 27 HD2 -0.00 0.02 0.31 -0.04 3.68 3.96 1ovvD1 PRO 27 HD3 -0.01 0.74 0.50 -0.04 3.65 4.84 1ovvD1 VAL 28 H 0.01 0.15 -0.33 -0.55 8.24 7.52 1ovvD1 VAL 28 HA -0.01 0.06 0.21 -0.75 4.13 3.64 1ovvD1 VAL 28 HB 0.00 0.02 0.08 -0.04 2.12 2.18 1ovvD1 VAL 28 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1ovvD1 VAL 28 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1ovvD1 LEU 29 H 0.02 0.54 -0.17 -0.55 8.37 8.22 1ovvD1 LEU 29 HA 0.06 0.03 0.51 -0.75 4.35 4.20 1ovvD1 LEU 29 HB2 0.06 0.22 0.15 -0.04 1.64 2.02 1ovvD1 LEU 29 HB3 0.12 -0.00 -0.02 -0.04 1.64 1.69 1ovvD1 LEU 29 HG 0.09 -0.08 0.03 -0.04 1.64 1.64 1ovvD1 LEU 29 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.93 1ovvD1 LEU 29 HD23 0.23 -0.01 0.03 -0.04 0.89 1.11 1ovvD1 ALA 30 H -0.00 0.39 -0.19 -0.55 8.40 8.05 1ovvD1 ALA 30 HA -0.03 0.04 0.46 -0.75 4.34 4.06 1ovvD1 ALA 30 HB3 -0.02 0.06 0.10 -0.04 1.41 1.51 1ovvD1 LYS 31 H -0.04 0.56 -0.01 -0.55 8.42 8.38 1ovvD1 LYS 31 HA -0.07 0.00 0.27 -0.75 4.32 3.77 1ovvD1 LYS 31 HB2 -0.05 0.10 0.18 -0.04 1.87 2.06 1ovvD1 LYS 31 HB3 -0.06 -0.02 -0.01 -0.04 1.79 1.65 1ovvD1 LYS 31 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 1ovvD1 LYS 31 HG3 -0.03 0.00 -0.02 -0.04 1.46 1.36 1ovvD1 LYS 31 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.62 1ovvD1 LYS 31 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 1ovvD1 LYS 31 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 1ovvD1 LYS 31 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1ovvD1 ILE 32 H -0.11 0.37 -0.45 -0.55 8.25 7.51 1ovvD1 ILE 32 HA -0.22 -0.02 0.28 -0.75 4.18 3.47 1ovvD1 ILE 32 HB -0.22 0.07 0.24 -0.04 1.89 1.94 1ovvD1 ILE 32 HG12 -0.20 -0.04 0.03 -0.04 1.49 1.24 1ovvD1 ILE 32 HG13 -0.12 -0.03 0.03 -0.04 1.21 1.06 1ovvD1 ILE 32 HG23 -1.32 -0.01 -0.17 -0.04 0.93 -0.61 1ovvD1 ILE 32 HD13 0.05 0.02 -0.04 -0.04 0.88 0.87 1ovvD1 LEU 33 H -0.16 0.75 -0.10 -0.55 8.37 8.31 1ovvD1 LEU 33 HA -0.20 -0.05 0.50 -0.75 4.35 3.84 1ovvD1 LEU 33 HB2 -0.07 0.17 0.28 -0.04 1.64 1.98 1ovvD1 LEU 33 HB3 -0.08 -0.03 0.04 -0.04 1.64 1.53 1ovvD1 LEU 33 HG 0.02 0.01 -0.08 -0.04 1.64 1.55 1ovvD1 LEU 33 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1ovvD1 LEU 33 HD23 -0.02 -0.03 0.11 -0.04 0.89 0.90 1ovvD1 GLU 34 H -0.14 0.52 -0.28 -0.55 8.60 8.16 1ovvD1 GLU 34 HA -0.14 -0.03 0.23 -0.75 4.29 3.59 1ovvD1 GLU 34 HB2 -0.12 0.13 0.16 -0.04 2.09 2.21 1ovvD1 GLU 34 HB3 -0.13 -0.05 0.04 -0.04 1.99 1.81 1ovvD1 GLU 34 HG2 -0.08 0.09 0.02 -0.04 2.34 2.32 1ovvD1 GLU 34 HG3 -0.07 -0.02 0.00 -0.04 2.34 2.20 1ovvD1 ASP 35 H -0.24 0.45 -0.08 -0.55 8.40 7.98 1ovvD1 ASP 35 HA -0.41 -0.02 0.37 -0.75 4.63 3.82 1ovvD1 ASP 35 HB2 -0.35 0.16 0.15 -0.04 2.71 2.62 1ovvD1 ASP 35 HB3 -0.51 -0.07 0.06 -0.04 2.70 2.15 1ovvD1 GLU 36 H -0.33 0.57 -0.41 -0.55 8.60 7.88 1ovvD1 GLU 36 HA -0.35 -0.02 0.60 -0.75 4.29 3.77 1ovvD1 GLU 36 HB2 -0.15 0.12 0.26 -0.04 2.09 2.28 1ovvD1 GLU 36 HB3 -0.06 -0.06 0.08 -0.04 1.99 1.91 1ovvD1 GLU 36 HG2 -0.36 0.36 0.06 -0.04 2.34 2.36 1ovvD1 GLU 36 HG3 -0.19 -0.08 -0.04 -0.04 2.34 1.99 1ovvD1 GLU 37 H -0.15 0.53 0.16 -0.55 8.60 8.60 1ovvD1 GLU 37 HA -0.07 -0.03 0.46 -0.75 4.29 3.89 1ovvD1 GLU 37 HB2 -0.14 0.11 0.12 -0.04 2.09 2.14 1ovvD1 GLU 37 HB3 -0.09 -0.05 0.01 -0.04 1.99 1.82 1ovvD1 GLU 37 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.28 1ovvD1 GLU 37 HG3 -0.08 0.04 0.04 -0.04 2.34 2.30 1ovvD1 LYS 38 H -0.29 0.53 -0.70 -0.55 8.42 7.41 1ovvD1 LYS 38 HA -0.32 -0.04 0.21 -0.75 4.32 3.42 1ovvD1 LYS 38 HB2 -0.39 0.00 0.03 -0.04 1.87 1.47 1ovvD1 LYS 38 HB3 -0.48 0.15 0.17 -0.04 1.79 1.59 1ovvD1 LYS 38 HG2 -1.60 -0.05 -0.22 -0.04 1.46 -0.44 1ovvD1 LYS 38 HG3 -0.84 -0.03 -0.02 -0.04 1.46 0.52 1ovvD1 LYS 38 HD2 -0.99 -0.03 -0.04 -0.04 1.69 0.60 1ovvD1 LYS 38 HD3 -0.51 -0.00 -0.02 -0.04 1.68 1.11 1ovvD1 LYS 38 HE2 -0.39 0.07 -0.07 -0.04 2.99 2.56 1ovvD1 LYS 38 HE3 -3.44 -0.03 -0.06 -0.04 2.99 -0.59 1ovvD1 HIS 39 H -0.26 0.77 0.24 -0.55 8.41 8.61 1ovvD1 HIS 39 HA 0.05 -0.06 0.56 -0.75 4.63 4.43 1ovvD1 HIS 39 HB2 -0.04 0.09 0.30 -0.04 3.26 3.56 1ovvD1 HIS 39 HB3 0.03 -0.09 0.09 -0.04 3.20 3.18 1ovvD1 HIS 39 HD2 -0.22 -0.12 0.05 -0.04 6.97 6.64 1ovvD1 HIS 39 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.60 1ovvD1 ILE 40 H 0.04 0.65 -0.14 -0.55 8.25 8.25 1ovvD1 ILE 40 HA 0.08 -0.03 0.31 -0.75 4.18 3.78 1ovvD1 ILE 40 HB 0.01 0.16 0.14 -0.04 1.89 2.16 1ovvD1 ILE 40 HG12 0.03 -0.02 -0.02 -0.04 1.49 1.44 1ovvD1 ILE 40 HG13 0.05 -0.07 -0.05 -0.04 1.21 1.10 1ovvD1 ILE 40 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 1ovvD1 ILE 40 HD13 0.01 0.02 -0.16 -0.04 0.88 0.72 1ovvD1 GLU 41 H -0.01 0.56 -0.03 -0.55 8.60 8.58 1ovvD1 GLU 41 HA 0.05 -0.05 0.18 -0.75 4.29 3.72 1ovvD1 GLU 41 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.14 1ovvD1 GLU 41 HB3 -0.06 0.11 0.16 -0.04 1.99 2.16 1ovvD1 GLU 41 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.26 1ovvD1 GLU 41 HG3 0.13 0.00 -0.23 -0.04 2.34 2.20 1ovvD1 TRP 42 H 0.16 0.68 -0.35 -0.55 7.97 7.91 1ovvD1 TRP 42 HA 0.01 -0.00 0.54 -0.75 4.62 4.41 1ovvD1 TRP 42 HB2 0.04 0.18 0.24 -0.04 3.23 3.65 1ovvD1 TRP 42 HB3 0.01 -0.09 0.04 -0.04 3.23 3.15 1ovvD1 TRP 42 HD1 0.01 -0.01 -0.06 -0.04 7.22 7.13 1ovvD1 TRP 42 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.13 1ovvD1 TRP 42 HE3 0.02 0.00 -0.01 -0.04 7.59 7.56 1ovvD1 TRP 42 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.38 1ovvD1 TRP 42 HZ3 0.02 -0.02 -0.01 -0.04 7.13 7.08 1ovvD1 TRP 42 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.14 1ovvD1 LEU 43 H 0.21 0.68 0.16 -0.55 8.37 8.87 1ovvD1 LEU 43 HA 0.05 -0.09 0.37 -0.75 4.35 3.93 1ovvD1 LEU 43 HB2 0.07 0.13 0.24 -0.04 1.64 2.04 1ovvD1 LEU 43 HB3 0.02 -0.07 0.01 -0.04 1.64 1.56 1ovvD1 LEU 43 HG 0.10 0.02 0.11 -0.04 1.64 1.84 1ovvD1 LEU 43 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.77 1ovvD1 LEU 43 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.90 1ovvD1 GLU 44 H 0.07 0.83 -0.04 -0.55 8.60 8.92 1ovvD1 GLU 44 HA 0.02 -0.06 0.23 -0.75 4.29 3.73 1ovvD1 GLU 44 HB2 0.05 0.09 0.01 -0.04 2.09 2.21 1ovvD1 GLU 44 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1ovvD1 GLU 44 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1ovvD1 GLU 44 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 1ovvD1 THR 45 H 0.10 0.57 -0.55 -0.55 8.28 7.85 1ovvD1 THR 45 HA 0.04 -0.02 0.37 -0.75 4.39 4.02 1ovvD1 THR 45 HB 0.07 0.01 0.19 -0.04 4.32 4.55 1ovvD1 THR 45 HG23 0.04 -0.04 0.06 -0.04 1.22 1.24 1ovvD1 ILE 46 H 0.01 0.38 0.07 -0.55 8.25 8.15 1ovvD1 ILE 46 HA -0.03 0.13 0.70 -0.75 4.18 4.23 1ovvD1 ILE 46 HB -0.05 -0.03 0.13 -0.04 1.89 1.90 1ovvD1 ILE 46 HG12 -0.04 0.11 -0.01 -0.04 1.49 1.51 1ovvD1 ILE 46 HG13 -0.07 -0.05 -0.16 -0.04 1.21 0.88 1ovvD1 ILE 46 HG23 -0.07 0.03 0.01 -0.04 0.93 0.86 1ovvD1 ILE 46 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.75 1ovvD1 LEU 47 H -0.01 0.63 -0.14 -0.55 8.37 8.31 1ovvD1 LEU 47 HA -0.04 -0.01 0.52 -0.75 4.35 4.07 1ovvD1 LEU 47 HB2 -0.01 0.14 -0.01 -0.04 1.64 1.71 1ovvD1 LEU 47 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.55 1ovvD1 LEU 47 HG -0.07 -0.05 -0.09 -0.04 1.64 1.39 1ovvD1 LEU 47 HD13 -0.04 -0.04 -0.21 -0.04 0.93 0.60 1ovvD1 LEU 47 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 1ovvD1 GLY 48 H -0.00 0.27 -0.70 -0.55 8.43 7.46 1ovvD1 GLY 48 HA2 -0.00 0.17 0.10 -0.51 4.01 3.77 1ovvD1 GLY 48 HA3 -0.01 0.06 0.07 -0.51 4.01 3.63