============================================================================= 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 4.054 19.160 -11.315 -99.200 -91.000 TYR 17 0.840 -12.615 10.006 -22.046 -99.200 -91.000 TYR 23 0.840 -17.073 2.830 -33.524 -99.200 -91.000 HIS 39 0.900 -10.222 16.296 -14.396 -99.200 -91.000 TRP 42 1.040 -10.448 23.314 -11.902 -99.200 -91.000 TRP6 42 1.020 -11.690 21.413 -11.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ovvB1 ASP 1 HA -0.02 -0.03 0.26 -0.75 4.63 4.08 1ovvB1 ASP 1 HB2 0.08 0.01 0.08 -0.04 2.71 2.84 1ovvB1 ASP 1 HB3 0.05 0.01 -0.12 -0.04 2.70 2.60 1ovvB1 TYR 2 H 0.32 0.24 0.11 -0.55 8.29 8.40 1ovvB1 TYR 2 HA 0.01 0.03 0.46 -0.75 4.56 4.30 1ovvB1 TYR 2 HB2 0.01 0.02 0.09 -0.04 3.06 3.14 1ovvB1 TYR 2 HB3 0.01 0.04 0.15 -0.04 2.98 3.14 1ovvB1 TYR 2 HD2 0.01 0.02 0.00 -0.04 7.15 7.14 1ovvB1 TYR 2 HE2 0.01 0.04 -0.01 -0.04 6.85 6.84 1ovvB1 LEU 3 H -0.88 0.17 -0.42 -0.55 8.37 6.69 1ovvB1 LEU 3 HA -0.37 0.00 0.33 -0.75 4.35 3.56 1ovvB1 LEU 3 HB2 -0.33 0.04 0.06 -0.04 1.64 1.36 1ovvB1 LEU 3 HB3 -0.19 0.06 -0.06 -0.04 1.64 1.41 1ovvB1 LEU 3 HG -1.13 -0.03 -0.01 -0.04 1.64 0.44 1ovvB1 LEU 3 HD13 -0.11 0.03 -0.08 -0.04 0.93 0.74 1ovvB1 LEU 3 HD23 -0.23 0.02 -0.02 -0.04 0.89 0.62 1ovvB1 ARG 4 H -0.13 0.19 -0.06 -0.55 8.46 7.90 1ovvB1 ARG 4 HA -0.04 0.03 0.50 -0.75 4.34 4.07 1ovvB1 ARG 4 HB2 -0.03 0.04 0.04 -0.04 1.90 1.92 1ovvB1 ARG 4 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.80 1ovvB1 ARG 4 HG2 -0.07 -0.07 0.09 -0.04 1.67 1.58 1ovvB1 ARG 4 HG3 -0.05 0.04 0.15 -0.04 1.67 1.77 1ovvB1 ARG 4 HD2 -0.02 0.01 0.04 -0.04 3.22 3.22 1ovvB1 ARG 4 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1ovvB1 GLU 5 H -0.03 0.62 -0.15 -0.55 8.60 8.49 1ovvB1 GLU 5 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1ovvB1 GLU 5 HB2 0.03 0.16 0.19 -0.04 2.09 2.43 1ovvB1 GLU 5 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1ovvB1 GLU 5 HG2 0.03 0.02 -0.11 -0.04 2.34 2.24 1ovvB1 GLU 5 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 1ovvB1 LEU 6 H -0.03 0.56 -0.24 -0.55 8.37 8.11 1ovvB1 LEU 6 HA 0.04 -0.02 0.29 -0.75 4.35 3.90 1ovvB1 LEU 6 HB2 -0.01 0.11 0.21 -0.04 1.64 1.90 1ovvB1 LEU 6 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 1ovvB1 LEU 6 HG 0.06 -0.05 -0.00 -0.04 1.64 1.61 1ovvB1 LEU 6 HD13 0.13 0.04 -0.06 -0.04 0.93 1.00 1ovvB1 LEU 6 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 1ovvB1 LEU 7 H -0.02 0.70 0.06 -0.55 8.37 8.56 1ovvB1 LEU 7 HA 0.02 -0.06 0.43 -0.75 4.35 3.98 1ovvB1 LEU 7 HB2 -0.02 0.10 0.17 -0.04 1.64 1.85 1ovvB1 LEU 7 HB3 -0.01 0.17 0.13 -0.04 1.64 1.89 1ovvB1 LEU 7 HG -0.00 -0.01 -0.06 -0.04 1.64 1.52 1ovvB1 LEU 7 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1ovvB1 LEU 7 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 1ovvB1 LYS 8 H 0.00 0.73 -0.22 -0.55 8.42 8.38 1ovvB1 LYS 8 HA 0.01 -0.00 0.50 -0.75 4.32 4.07 1ovvB1 LYS 8 HB2 0.00 0.13 0.16 -0.04 1.87 2.12 1ovvB1 LYS 8 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1ovvB1 LYS 8 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1ovvB1 LYS 8 HG3 0.00 -0.05 0.06 -0.04 1.46 1.44 1ovvB1 LYS 8 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.65 1ovvB1 LYS 8 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1ovvB1 LYS 8 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.88 1ovvB1 LYS 8 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1ovvB1 LEU 9 H 0.02 0.71 0.06 -0.55 8.37 8.61 1ovvB1 LEU 9 HA 0.02 0.00 0.44 -0.75 4.35 4.05 1ovvB1 LEU 9 HB2 0.04 0.22 0.30 -0.04 1.64 2.16 1ovvB1 LEU 9 HB3 0.05 -0.07 -0.02 -0.04 1.64 1.56 1ovvB1 LEU 9 HG 0.03 0.01 0.07 -0.04 1.64 1.71 1ovvB1 LEU 9 HD13 0.04 -0.02 0.01 -0.04 0.93 0.93 1ovvB1 LEU 9 HD23 0.02 -0.02 0.09 -0.04 0.89 0.95 1ovvB1 GLU 10 H 0.04 0.56 -0.25 -0.55 8.60 8.41 1ovvB1 GLU 10 HA 0.07 0.00 0.25 -0.75 4.29 3.86 1ovvB1 GLU 10 HB2 0.05 0.08 0.07 -0.04 2.09 2.25 1ovvB1 GLU 10 HB3 0.06 -0.04 0.08 -0.04 1.99 2.04 1ovvB1 GLU 10 HG2 0.09 0.03 -0.01 -0.04 2.34 2.41 1ovvB1 GLU 10 HG3 0.11 -0.00 -0.08 -0.04 2.34 2.33 1ovvB1 LEU 11 H 0.02 0.59 -0.04 -0.55 8.37 8.39 1ovvB1 LEU 11 HA 0.01 -0.01 0.52 -0.75 4.35 4.12 1ovvB1 LEU 11 HB2 0.01 0.12 0.21 -0.04 1.64 1.94 1ovvB1 LEU 11 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1ovvB1 LEU 11 HG 0.01 0.30 0.14 -0.04 1.64 2.04 1ovvB1 LEU 11 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1ovvB1 LEU 11 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1ovvB1 GLN 12 H 0.01 0.84 -0.08 -0.55 8.47 8.70 1ovvB1 GLN 12 HA -0.00 -0.04 0.38 -0.75 4.36 3.94 1ovvB1 GLN 12 HB2 0.01 0.30 0.32 -0.04 2.15 2.73 1ovvB1 GLN 12 HB3 -0.01 -0.09 0.04 -0.04 2.02 1.91 1ovvB1 GLN 12 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.34 1ovvB1 GLN 12 HG3 0.00 0.04 0.01 -0.04 2.39 2.40 1ovvB1 GLN 12 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 1ovvB1 GLN 12 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59 1ovvB1 ALA 13 H 0.03 0.53 -0.22 -0.55 8.40 8.20 1ovvB1 ALA 13 HA -0.03 -0.07 0.12 -0.75 4.34 3.61 1ovvB1 ALA 13 HB3 0.13 0.01 0.14 -0.04 1.41 1.65 1ovvB1 ILE 14 H 0.06 1.31 0.21 -0.55 8.25 9.28 1ovvB1 ILE 14 HA 0.13 -0.09 0.24 -0.75 4.18 3.70 1ovvB1 ILE 14 HB 0.02 0.04 0.13 -0.04 1.89 2.04 1ovvB1 ILE 14 HG12 0.03 -0.00 0.13 -0.04 1.49 1.60 1ovvB1 ILE 14 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.05 1ovvB1 ILE 14 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 1ovvB1 ILE 14 HD13 -0.07 -0.01 -0.33 -0.04 0.88 0.43 1ovvB1 LYS 15 H 0.02 0.58 -0.45 -0.55 8.42 8.02 1ovvB1 LYS 15 HA 0.02 -0.03 0.53 -0.75 4.32 4.08 1ovvB1 LYS 15 HB2 0.00 -0.08 0.11 -0.04 1.87 1.86 1ovvB1 LYS 15 HB3 0.00 0.29 0.23 -0.04 1.79 2.27 1ovvB1 LYS 15 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.39 1ovvB1 LYS 15 HG3 -0.01 -0.08 -0.39 -0.04 1.46 0.94 1ovvB1 LYS 15 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1ovvB1 LYS 15 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1ovvB1 LYS 15 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ovvB1 LYS 15 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1ovvB1 GLN 16 H -0.04 0.52 0.15 -0.55 8.47 8.57 1ovvB1 GLN 16 HA -0.04 -0.01 0.65 -0.75 4.36 4.21 1ovvB1 GLN 16 HB2 -0.20 0.03 0.06 -0.04 2.15 2.00 1ovvB1 GLN 16 HB3 -0.12 -0.06 0.10 -0.04 2.02 1.90 1ovvB1 GLN 16 HG2 -0.06 0.22 0.11 -0.04 2.40 2.63 1ovvB1 GLN 16 HG3 -0.09 -0.03 0.03 -0.04 2.39 2.26 1ovvB1 GLN 16 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1ovvB1 GLN 16 HE22 -0.03 0.04 0.03 -0.04 7.69 7.68 1ovvB1 TYR 17 H 0.01 0.68 -0.08 -0.55 8.29 8.35 1ovvB1 TYR 17 HA -0.00 -0.02 0.39 -0.75 4.56 4.18 1ovvB1 TYR 17 HB2 -0.02 0.16 0.05 -0.04 3.06 3.22 1ovvB1 TYR 17 HB3 -0.02 -0.01 -0.09 -0.04 2.98 2.82 1ovvB1 TYR 17 HD2 -0.01 0.00 -0.07 -0.04 7.15 7.03 1ovvB1 TYR 17 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1ovvB1 ARG 18 H 0.09 0.50 -0.31 -0.55 8.46 8.20 1ovvB1 ARG 18 HA 0.06 0.02 0.55 -0.75 4.34 4.21 1ovvB1 ARG 18 HB2 0.03 0.29 0.25 -0.04 1.90 2.44 1ovvB1 ARG 18 HB3 0.03 -0.06 0.02 -0.04 1.80 1.74 1ovvB1 ARG 18 HG2 0.02 -0.09 0.04 -0.04 1.67 1.61 1ovvB1 ARG 18 HG3 0.04 0.20 0.10 -0.04 1.67 1.97 1ovvB1 ARG 18 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1ovvB1 ARG 18 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1ovvB1 GLU 19 H 0.02 0.41 0.01 -0.55 8.60 8.50 1ovvB1 GLU 19 HA 0.03 0.04 0.37 -0.75 4.29 3.98 1ovvB1 GLU 19 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 1ovvB1 GLU 19 HB3 0.00 -0.03 0.08 -0.04 1.99 1.99 1ovvB1 GLU 19 HG2 0.01 -0.03 0.07 -0.04 2.34 2.34 1ovvB1 GLU 19 HG3 -0.00 0.34 0.25 -0.04 2.34 2.88 1ovvB1 ALA 20 H 0.02 0.75 -0.13 -0.55 8.40 8.50 1ovvB1 ALA 20 HA 0.06 -0.01 0.41 -0.75 4.34 4.04 1ovvB1 ALA 20 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1ovvB1 LEU 21 H 0.08 0.44 -0.41 -0.55 8.37 7.94 1ovvB1 LEU 21 HA 0.07 -0.03 0.26 -0.75 4.35 3.90 1ovvB1 LEU 21 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 1ovvB1 LEU 21 HB3 0.05 0.11 0.13 -0.04 1.64 1.88 1ovvB1 LEU 21 HG 0.02 0.02 -0.09 -0.04 1.64 1.55 1ovvB1 LEU 21 HD13 0.02 -0.06 -0.08 -0.04 0.93 0.77 1ovvB1 LEU 21 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 1ovvB1 GLU 22 H 0.07 0.25 -0.73 -0.55 8.60 7.64 1ovvB1 GLU 22 HA 0.04 -0.03 0.36 -0.75 4.29 3.90 1ovvB1 GLU 22 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1ovvB1 GLU 22 HB3 0.07 0.31 0.33 -0.04 1.99 2.66 1ovvB1 GLU 22 HG2 0.09 0.00 -0.28 -0.04 2.34 2.11 1ovvB1 GLU 22 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.22 1ovvB1 TYR 23 H 0.18 0.46 0.02 -0.55 8.29 8.40 1ovvB1 TYR 23 HA 0.00 -0.00 0.28 -0.75 4.56 4.08 1ovvB1 TYR 23 HB2 -0.00 -0.04 0.10 -0.04 3.06 3.09 1ovvB1 TYR 23 HB3 0.00 0.05 0.19 -0.04 2.98 3.18 1ovvB1 TYR 23 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 1ovvB1 TYR 23 HE2 -0.00 -0.03 -0.00 -0.04 6.85 6.78 1ovvB1 VAL 24 H 0.10 0.50 -0.36 -0.55 8.24 7.93 1ovvB1 VAL 24 HA -0.08 0.07 0.76 -0.75 4.13 4.12 1ovvB1 VAL 24 HB 0.02 0.03 -0.14 -0.04 2.12 1.99 1ovvB1 VAL 24 HG13 0.15 -0.02 0.11 -0.04 0.97 1.17 1ovvB1 VAL 24 HG23 0.01 -0.04 -0.12 -0.04 0.95 0.77 1ovvB1 LYS 25 H -0.02 0.11 0.07 -0.55 8.42 8.03 1ovvB1 LYS 25 HA 0.01 0.39 0.44 -0.75 4.32 4.40 1ovvB1 LYS 25 HB2 -0.01 -0.06 0.22 -0.04 1.87 1.98 1ovvB1 LYS 25 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 1ovvB1 LYS 25 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.38 1ovvB1 LYS 25 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.41 1ovvB1 LYS 25 HD2 -0.00 -0.10 0.01 -0.04 1.69 1.56 1ovvB1 LYS 25 HD3 0.00 0.19 -0.01 -0.04 1.68 1.83 1ovvB1 LYS 25 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1ovvB1 LYS 25 HE3 -0.01 -0.09 0.00 -0.04 2.99 2.86 1ovvB1 LEU 26 H 0.03 0.47 0.09 -0.55 8.37 8.41 1ovvB1 LEU 26 HA 0.01 0.18 0.50 -0.75 4.35 4.29 1ovvB1 LEU 26 HB2 0.03 -0.13 0.18 -0.04 1.64 1.68 1ovvB1 LEU 26 HB3 0.02 -0.01 0.04 -0.04 1.64 1.64 1ovvB1 LEU 26 HG 0.03 0.12 -0.13 -0.04 1.64 1.62 1ovvB1 LEU 26 HD13 0.05 0.00 0.01 -0.04 0.93 0.94 1ovvB1 LEU 26 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1ovvB1 PRO 27 HA -0.01 0.06 0.17 -0.51 4.44 4.16 1ovvB1 PRO 27 HB2 -0.01 0.01 0.05 -0.04 2.28 2.30 1ovvB1 PRO 27 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1ovvB1 PRO 27 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 1ovvB1 PRO 27 HG3 -0.00 0.12 0.17 -0.04 2.03 2.27 1ovvB1 PRO 27 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 1ovvB1 PRO 27 HD3 0.00 0.34 0.41 -0.04 3.65 4.37 1ovvB1 VAL 28 H 0.00 0.10 -0.41 -0.55 8.24 7.38 1ovvB1 VAL 28 HA -0.02 0.05 0.45 -0.75 4.13 3.86 1ovvB1 VAL 28 HB 0.01 0.00 0.09 -0.04 2.12 2.17 1ovvB1 VAL 28 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1ovvB1 VAL 28 HG23 -0.00 0.00 0.01 -0.04 0.95 0.92 1ovvB1 LEU 29 H 0.02 0.57 0.01 -0.55 8.37 8.42 1ovvB1 LEU 29 HA -0.03 -0.01 0.25 -0.75 4.35 3.81 1ovvB1 LEU 29 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 1ovvB1 LEU 29 HB3 0.16 0.02 0.09 -0.04 1.64 1.86 1ovvB1 LEU 29 HG 0.06 -0.09 0.12 -0.04 1.64 1.69 1ovvB1 LEU 29 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1ovvB1 LEU 29 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.01 1ovvB1 ALA 30 H -0.02 0.24 -0.31 -0.55 8.40 7.76 1ovvB1 ALA 30 HA -0.05 0.06 0.40 -0.75 4.34 3.99 1ovvB1 ALA 30 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1ovvB1 LYS 31 H -0.05 0.66 -0.05 -0.55 8.42 8.42 1ovvB1 LYS 31 HA -0.06 -0.02 0.43 -0.75 4.32 3.91 1ovvB1 LYS 31 HB2 -0.04 0.13 0.19 -0.04 1.87 2.12 1ovvB1 LYS 31 HB3 -0.05 0.02 0.08 -0.04 1.79 1.80 1ovvB1 LYS 31 HG2 -0.03 -0.03 0.08 -0.04 1.46 1.44 1ovvB1 LYS 31 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1ovvB1 LYS 31 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1ovvB1 LYS 31 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.54 1ovvB1 LYS 31 HE2 -0.06 -0.04 0.19 -0.04 2.99 3.04 1ovvB1 LYS 31 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 1ovvB1 ILE 32 H -0.15 0.51 -0.25 -0.55 8.25 7.81 1ovvB1 ILE 32 HA -0.21 0.01 0.71 -0.75 4.18 3.94 1ovvB1 ILE 32 HB -0.51 0.15 0.13 -0.04 1.89 1.62 1ovvB1 ILE 32 HG12 -0.12 -0.04 -0.02 -0.04 1.49 1.28 1ovvB1 ILE 32 HG13 -0.11 0.13 -0.02 -0.04 1.21 1.17 1ovvB1 ILE 32 HG23 -0.61 -0.03 -0.02 -0.04 0.93 0.23 1ovvB1 ILE 32 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.74 1ovvB1 LEU 33 H -0.20 0.48 0.03 -0.55 8.37 8.13 1ovvB1 LEU 33 HA -0.21 -0.02 0.51 -0.75 4.35 3.87 1ovvB1 LEU 33 HB2 -0.08 0.09 0.19 -0.04 1.64 1.79 1ovvB1 LEU 33 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.50 1ovvB1 LEU 33 HG -0.06 0.05 -0.03 -0.04 1.64 1.55 1ovvB1 LEU 33 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1ovvB1 LEU 33 HD23 0.03 -0.02 0.03 -0.04 0.89 0.90 1ovvB1 GLU 34 H -0.13 0.52 -0.19 -0.55 8.60 8.25 1ovvB1 GLU 34 HA -0.12 0.01 0.12 -0.75 4.29 3.54 1ovvB1 GLU 34 HB2 -0.09 0.11 0.10 -0.04 2.09 2.17 1ovvB1 GLU 34 HB3 -0.10 -0.04 0.02 -0.04 1.99 1.83 1ovvB1 GLU 34 HG2 -0.07 -0.03 0.01 -0.04 2.34 2.22 1ovvB1 GLU 34 HG3 -0.07 0.01 0.03 -0.04 2.34 2.27 1ovvB1 ASP 35 H -0.18 0.34 -0.27 -0.55 8.40 7.74 1ovvB1 ASP 35 HA -0.22 0.01 0.52 -0.75 4.63 4.19 1ovvB1 ASP 35 HB2 -0.22 0.15 0.23 -0.04 2.71 2.83 1ovvB1 ASP 35 HB3 -0.30 -0.05 -0.01 -0.04 2.70 2.30 1ovvB1 GLU 36 H -0.31 0.62 0.05 -0.55 8.60 8.42 1ovvB1 GLU 36 HA -0.51 -0.05 0.44 -0.75 4.29 3.41 1ovvB1 GLU 36 HB2 -0.13 0.10 0.14 -0.04 2.09 2.16 1ovvB1 GLU 36 HB3 -0.06 -0.06 0.12 -0.04 1.99 1.95 1ovvB1 GLU 36 HG2 -0.27 0.27 0.12 -0.04 2.34 2.41 1ovvB1 GLU 36 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1ovvB1 GLU 37 H -0.20 0.94 -0.18 -0.55 8.60 8.62 1ovvB1 GLU 37 HA -0.14 -0.02 0.65 -0.75 4.29 4.02 1ovvB1 GLU 37 HB2 -0.12 0.05 0.03 -0.04 2.09 2.01 1ovvB1 GLU 37 HB3 -0.16 0.11 0.07 -0.04 1.99 1.97 1ovvB1 GLU 37 HG2 -0.09 -0.02 -0.00 -0.04 2.34 2.19 1ovvB1 GLU 37 HG3 -0.12 -0.04 0.05 -0.04 2.34 2.19 1ovvB1 LYS 38 H -0.36 0.52 -0.06 -0.55 8.42 7.96 1ovvB1 LYS 38 HA -0.61 0.04 0.63 -0.75 4.32 3.62 1ovvB1 LYS 38 HB2 -0.52 0.11 0.22 -0.04 1.87 1.65 1ovvB1 LYS 38 HB3 -1.85 -0.08 0.01 -0.04 1.79 -0.18 1ovvB1 LYS 38 HG2 -0.28 0.14 0.08 -0.04 1.46 1.36 1ovvB1 LYS 38 HG3 -0.24 -0.04 0.04 -0.04 1.46 1.18 1ovvB1 LYS 38 HD2 -0.15 -0.02 0.02 -0.04 1.69 1.49 1ovvB1 LYS 38 HD3 -0.55 -0.03 0.08 -0.04 1.68 1.13 1ovvB1 LYS 38 HE2 -0.19 0.02 -0.05 -0.04 2.99 2.73 1ovvB1 LYS 38 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1ovvB1 HIS 39 H -0.32 0.59 0.01 -0.55 8.41 8.13 1ovvB1 HIS 39 HA 0.10 0.02 0.36 -0.75 4.63 4.36 1ovvB1 HIS 39 HB2 -0.01 0.10 0.14 -0.04 3.26 3.45 1ovvB1 HIS 39 HB3 0.10 -0.06 0.02 -0.04 3.20 3.21 1ovvB1 HIS 39 HD2 0.00 -0.07 -0.05 -0.04 6.97 6.81 1ovvB1 HIS 39 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 1ovvB1 ILE 40 H -0.07 0.68 -0.10 -0.55 8.25 8.21 1ovvB1 ILE 40 HA 0.03 -0.02 0.47 -0.75 4.18 3.90 1ovvB1 ILE 40 HB -0.05 0.17 0.15 -0.04 1.89 2.12 1ovvB1 ILE 40 HG12 0.00 0.01 0.03 -0.04 1.49 1.48 1ovvB1 ILE 40 HG13 0.03 -0.07 0.01 -0.04 1.21 1.15 1ovvB1 ILE 40 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.79 1ovvB1 ILE 40 HD13 0.00 -0.03 -0.18 -0.04 0.88 0.64 1ovvB1 GLU 41 H -0.21 0.38 -0.43 -0.55 8.60 7.79 1ovvB1 GLU 41 HA -0.07 -0.02 0.25 -0.75 4.29 3.70 1ovvB1 GLU 41 HB2 -0.30 0.09 0.21 -0.04 2.09 2.05 1ovvB1 GLU 41 HB3 -0.63 0.16 0.13 -0.04 1.99 1.61 1ovvB1 GLU 41 HG2 0.02 -0.05 -0.13 -0.04 2.34 2.13 1ovvB1 GLU 41 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.26 1ovvB1 TRP 42 H -0.12 0.45 -0.29 -0.55 7.97 7.46 1ovvB1 TRP 42 HA 0.02 -0.01 0.32 -0.75 4.62 4.19 1ovvB1 TRP 42 HB2 0.03 0.05 0.20 -0.04 3.23 3.47 1ovvB1 TRP 42 HB3 0.01 -0.07 0.02 -0.04 3.23 3.15 1ovvB1 TRP 42 HD1 0.02 -0.03 -0.07 -0.04 7.22 7.10 1ovvB1 TRP 42 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.15 1ovvB1 TRP 42 HE3 0.03 -0.03 -0.06 -0.04 7.59 7.48 1ovvB1 TRP 42 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.41 1ovvB1 TRP 42 HZ3 0.10 -0.02 -0.05 -0.04 7.13 7.12 1ovvB1 TRP 42 HH2 0.05 -0.01 -0.02 -0.04 7.19 7.17 1ovvB1 LEU 43 H 0.19 0.92 0.07 -0.55 8.37 9.00 1ovvB1 LEU 43 HA 0.09 -0.04 0.47 -0.75 4.35 4.11 1ovvB1 LEU 43 HB2 0.07 0.10 0.20 -0.04 1.64 1.96 1ovvB1 LEU 43 HB3 0.03 -0.05 0.00 -0.04 1.64 1.59 1ovvB1 LEU 43 HG 0.12 0.06 -0.01 -0.04 1.64 1.76 1ovvB1 LEU 43 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.73 1ovvB1 LEU 43 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1ovvB1 GLU 44 H 0.05 0.83 -0.13 -0.55 8.60 8.81 1ovvB1 GLU 44 HA 0.02 -0.03 0.36 -0.75 4.29 3.89 1ovvB1 GLU 44 HB2 0.03 0.17 0.13 -0.04 2.09 2.37 1ovvB1 GLU 44 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 1ovvB1 GLU 44 HG2 0.01 -0.06 0.00 -0.04 2.34 2.25 1ovvB1 GLU 44 HG3 0.01 0.04 0.06 -0.04 2.34 2.42 1ovvB1 THR 45 H 0.12 0.44 -0.17 -0.55 8.28 8.11 1ovvB1 THR 45 HA 0.05 -0.01 0.36 -0.75 4.39 4.04 1ovvB1 THR 45 HB 0.13 0.08 0.17 -0.04 4.32 4.66 1ovvB1 THR 45 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.20 1ovvB1 ILE 46 H 0.08 0.58 0.03 -0.55 8.25 8.40 1ovvB1 ILE 46 HA 0.03 -0.01 0.41 -0.75 4.18 3.85 1ovvB1 ILE 46 HB 0.01 0.06 0.07 -0.04 1.89 2.00 1ovvB1 ILE 46 HG12 0.05 -0.06 0.11 -0.04 1.49 1.55 1ovvB1 ILE 46 HG13 0.08 0.14 0.07 -0.04 1.21 1.46 1ovvB1 ILE 46 HG23 0.02 -0.03 0.04 -0.04 0.93 0.92 1ovvB1 ILE 46 HD13 0.03 -0.04 -0.00 -0.04 0.88 0.82 1ovvB1 LEU 47 H 0.02 0.48 -0.50 -0.55 8.37 7.83 1ovvB1 LEU 47 HA -0.01 -0.00 0.53 -0.75 4.35 4.11 1ovvB1 LEU 47 HB2 0.00 0.08 0.08 -0.04 1.64 1.77 1ovvB1 LEU 47 HB3 -0.01 -0.08 0.10 -0.04 1.64 1.61 1ovvB1 LEU 47 HG -0.03 0.04 -0.10 -0.04 1.64 1.50 1ovvB1 LEU 47 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1ovvB1 LEU 47 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 1ovvB1 GLY 48 H 0.02 0.35 -0.62 -0.55 8.43 7.63 1ovvB1 GLY 48 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 1ovvB1 GLY 48 HA3 0.01 -0.00 0.05 -0.51 4.01 3.56