============================================================================= 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 -14.945 1.923 -28.168 -99.200 -91.000 TYR 17 0.840 -4.343 14.596 -13.094 -99.200 -91.000 TYR 23 0.840 7.295 18.700 -6.771 -99.200 -91.000 HIS 39 0.900 -13.225 10.766 -15.565 -99.200 -91.000 TRP 42 1.040 -18.903 6.848 -13.950 -99.200 -91.000 TRP6 42 1.020 -18.718 9.159 -14.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ovvA1 ASP 1 HA -0.02 0.02 0.23 -0.75 4.63 4.10 1ovvA1 ASP 1 HB2 0.10 0.00 0.09 -0.04 2.71 2.87 1ovvA1 ASP 1 HB3 0.07 0.03 -0.06 -0.04 2.70 2.70 1ovvA1 TYR 2 H 0.50 0.23 0.12 -0.55 8.29 8.60 1ovvA1 TYR 2 HA 0.01 0.07 0.52 -0.75 4.56 4.41 1ovvA1 TYR 2 HB2 0.01 0.02 0.05 -0.04 3.06 3.10 1ovvA1 TYR 2 HB3 0.01 0.04 0.14 -0.04 2.98 3.12 1ovvA1 TYR 2 HD2 0.01 -0.00 0.03 -0.04 7.15 7.14 1ovvA1 TYR 2 HE2 0.01 0.05 0.02 -0.04 6.85 6.88 1ovvA1 LEU 3 H -1.11 0.22 -0.20 -0.55 8.37 6.74 1ovvA1 LEU 3 HA -0.28 0.07 0.28 -0.75 4.35 3.66 1ovvA1 LEU 3 HB2 -0.40 0.03 0.07 -0.04 1.64 1.31 1ovvA1 LEU 3 HB3 -0.22 0.07 0.00 -0.04 1.64 1.46 1ovvA1 LEU 3 HG -1.99 -0.10 0.03 -0.04 1.64 -0.46 1ovvA1 LEU 3 HD13 -0.15 0.04 -0.02 -0.04 0.93 0.76 1ovvA1 LEU 3 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 1ovvA1 ARG 4 H -0.18 0.11 -0.28 -0.55 8.46 7.55 1ovvA1 ARG 4 HA -0.05 0.04 0.30 -0.75 4.34 3.88 1ovvA1 ARG 4 HB2 -0.05 0.01 0.16 -0.04 1.90 1.98 1ovvA1 ARG 4 HB3 -0.02 0.01 0.00 -0.04 1.80 1.75 1ovvA1 ARG 4 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.65 1ovvA1 ARG 4 HG3 -0.05 -0.03 0.03 -0.04 1.67 1.58 1ovvA1 ARG 4 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 1ovvA1 ARG 4 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1ovvA1 GLU 5 H -0.02 0.61 -0.36 -0.55 8.60 8.28 1ovvA1 GLU 5 HA 0.01 0.05 0.32 -0.75 4.29 3.91 1ovvA1 GLU 5 HB2 0.04 0.05 0.11 -0.04 2.09 2.25 1ovvA1 GLU 5 HB3 0.03 -0.06 0.09 -0.04 1.99 2.00 1ovvA1 GLU 5 HG2 0.03 0.34 -0.02 -0.04 2.34 2.65 1ovvA1 GLU 5 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.26 1ovvA1 LEU 6 H -0.00 0.61 -0.07 -0.55 8.37 8.36 1ovvA1 LEU 6 HA 0.03 -0.00 0.64 -0.75 4.35 4.26 1ovvA1 LEU 6 HB2 0.02 0.10 0.03 -0.04 1.64 1.75 1ovvA1 LEU 6 HB3 0.04 -0.06 0.12 -0.04 1.64 1.70 1ovvA1 LEU 6 HG 0.02 0.25 0.11 -0.04 1.64 1.98 1ovvA1 LEU 6 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.94 1ovvA1 LEU 6 HD23 0.07 -0.08 -0.02 -0.04 0.89 0.82 1ovvA1 LEU 7 H -0.01 0.45 -0.46 -0.55 8.37 7.80 1ovvA1 LEU 7 HA 0.02 0.03 0.46 -0.75 4.35 4.11 1ovvA1 LEU 7 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1ovvA1 LEU 7 HB3 -0.01 0.22 0.19 -0.04 1.64 2.00 1ovvA1 LEU 7 HG -0.00 -0.02 -0.04 -0.04 1.64 1.54 1ovvA1 LEU 7 HD13 0.01 -0.02 0.10 -0.04 0.93 0.98 1ovvA1 LEU 7 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 1ovvA1 LYS 8 H 0.01 0.26 -0.59 -0.55 8.42 7.55 1ovvA1 LYS 8 HA 0.01 0.14 0.78 -0.75 4.32 4.50 1ovvA1 LYS 8 HB2 0.01 0.08 0.12 -0.04 1.87 2.03 1ovvA1 LYS 8 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1ovvA1 LYS 8 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.34 1ovvA1 LYS 8 HG3 0.00 0.14 -0.09 -0.04 1.46 1.47 1ovvA1 LYS 8 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1ovvA1 LYS 8 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1ovvA1 LYS 8 HE2 0.00 0.06 -0.09 -0.04 2.99 2.92 1ovvA1 LYS 8 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1ovvA1 LEU 9 H 0.02 0.49 0.09 -0.55 8.37 8.43 1ovvA1 LEU 9 HA 0.02 0.06 0.51 -0.75 4.35 4.18 1ovvA1 LEU 9 HB2 0.03 0.06 0.31 -0.04 1.64 1.99 1ovvA1 LEU 9 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 1ovvA1 LEU 9 HG 0.02 0.04 0.08 -0.04 1.64 1.73 1ovvA1 LEU 9 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 1ovvA1 LEU 9 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1ovvA1 GLU 10 H 0.04 0.51 -0.13 -0.55 8.60 8.47 1ovvA1 GLU 10 HA 0.08 0.01 0.44 -0.75 4.29 4.06 1ovvA1 GLU 10 HB2 0.04 0.18 0.10 -0.04 2.09 2.38 1ovvA1 GLU 10 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 1ovvA1 GLU 10 HG2 0.07 -0.02 0.09 -0.04 2.34 2.45 1ovvA1 GLU 10 HG3 0.10 0.01 -0.02 -0.04 2.34 2.38 1ovvA1 LEU 11 H 0.02 0.37 -0.29 -0.55 8.37 7.93 1ovvA1 LEU 11 HA 0.01 0.01 0.44 -0.75 4.35 4.06 1ovvA1 LEU 11 HB2 0.01 0.07 0.25 -0.04 1.64 1.93 1ovvA1 LEU 11 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 1ovvA1 LEU 11 HG 0.01 0.42 0.24 -0.04 1.64 2.26 1ovvA1 LEU 11 HD13 0.00 -0.03 0.02 -0.04 0.93 0.89 1ovvA1 LEU 11 HD23 -0.00 -0.04 0.08 -0.04 0.89 0.89 1ovvA1 GLN 12 H 0.02 0.63 -0.32 -0.55 8.47 8.26 1ovvA1 GLN 12 HA 0.00 -0.01 0.40 -0.75 4.36 4.00 1ovvA1 GLN 12 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 1ovvA1 GLN 12 HB3 0.01 0.16 0.21 -0.04 2.02 2.36 1ovvA1 GLN 12 HG2 -0.02 -0.03 -0.14 -0.04 2.40 2.18 1ovvA1 GLN 12 HG3 -0.01 -0.06 0.09 -0.04 2.39 2.37 1ovvA1 GLN 12 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1ovvA1 GLN 12 HE22 0.00 0.03 0.02 -0.04 7.69 7.71 1ovvA1 ALA 13 H 0.04 0.47 -0.36 -0.55 8.40 8.01 1ovvA1 ALA 13 HA 0.02 -0.04 0.33 -0.75 4.34 3.89 1ovvA1 ALA 13 HB3 0.16 0.08 0.16 -0.04 1.41 1.76 1ovvA1 ILE 14 H 0.05 0.52 -0.19 -0.55 8.25 8.08 1ovvA1 ILE 14 HA 0.09 -0.02 0.33 -0.75 4.18 3.82 1ovvA1 ILE 14 HB 0.02 0.32 0.20 -0.04 1.89 2.39 1ovvA1 ILE 14 HG12 -0.00 -0.09 -0.07 -0.04 1.49 1.29 1ovvA1 ILE 14 HG13 0.01 0.13 -0.07 -0.04 1.21 1.24 1ovvA1 ILE 14 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 1ovvA1 ILE 14 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1ovvA1 LYS 15 H 0.02 0.42 -0.25 -0.55 8.42 8.06 1ovvA1 LYS 15 HA 0.02 0.04 0.26 -0.75 4.32 3.88 1ovvA1 LYS 15 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1ovvA1 LYS 15 HB3 0.00 0.11 0.18 -0.04 1.79 2.04 1ovvA1 LYS 15 HG2 -0.01 0.02 -0.53 -0.04 1.46 0.89 1ovvA1 LYS 15 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1ovvA1 LYS 15 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1ovvA1 LYS 15 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1ovvA1 LYS 15 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1ovvA1 LYS 15 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1ovvA1 GLN 16 H -0.01 0.47 -0.24 -0.55 8.47 8.14 1ovvA1 GLN 16 HA -0.04 0.06 0.63 -0.75 4.36 4.26 1ovvA1 GLN 16 HB2 -0.18 0.09 0.13 -0.04 2.15 2.16 1ovvA1 GLN 16 HB3 -0.15 -0.05 0.04 -0.04 2.02 1.82 1ovvA1 GLN 16 HG2 -0.05 -0.04 -0.00 -0.04 2.40 2.27 1ovvA1 GLN 16 HG3 -0.04 0.17 0.08 -0.04 2.39 2.55 1ovvA1 GLN 16 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 1ovvA1 GLN 16 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1ovvA1 TYR 17 H 0.08 0.66 0.05 -0.55 8.29 8.52 1ovvA1 TYR 17 HA 0.01 0.00 0.53 -0.75 4.56 4.35 1ovvA1 TYR 17 HB2 -0.01 0.17 0.16 -0.04 3.06 3.33 1ovvA1 TYR 17 HB3 -0.01 -0.03 0.04 -0.04 2.98 2.94 1ovvA1 TYR 17 HD2 -0.00 0.06 0.02 -0.04 7.15 7.19 1ovvA1 TYR 17 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1ovvA1 ARG 18 H 0.09 0.44 -0.41 -0.55 8.46 8.03 1ovvA1 ARG 18 HA 0.05 0.02 0.44 -0.75 4.34 4.10 1ovvA1 ARG 18 HB2 0.03 0.19 0.22 -0.04 1.90 2.31 1ovvA1 ARG 18 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.75 1ovvA1 ARG 18 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 1ovvA1 ARG 18 HG3 0.02 0.10 0.03 -0.04 1.67 1.78 1ovvA1 ARG 18 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1ovvA1 ARG 18 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1ovvA1 GLU 19 H 0.02 0.52 -0.01 -0.55 8.60 8.58 1ovvA1 GLU 19 HA 0.03 0.03 0.36 -0.75 4.29 3.97 1ovvA1 GLU 19 HB2 -0.00 0.03 0.16 -0.04 2.09 2.24 1ovvA1 GLU 19 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 1ovvA1 GLU 19 HG2 0.00 -0.06 0.09 -0.04 2.34 2.33 1ovvA1 GLU 19 HG3 0.01 0.43 0.29 -0.04 2.34 3.03 1ovvA1 ALA 20 H 0.04 0.56 -0.30 -0.55 8.40 8.15 1ovvA1 ALA 20 HA 0.13 0.03 0.16 -0.75 4.34 3.91 1ovvA1 ALA 20 HB3 0.06 0.00 0.09 -0.04 1.41 1.53 1ovvA1 LEU 21 H 0.09 0.68 -0.16 -0.55 8.37 8.43 1ovvA1 LEU 21 HA 0.04 -0.15 0.49 -0.75 4.35 3.98 1ovvA1 LEU 21 HB2 0.06 0.31 0.21 -0.04 1.64 2.18 1ovvA1 LEU 21 HB3 0.03 0.09 0.02 -0.04 1.64 1.74 1ovvA1 LEU 21 HG 0.02 -0.06 -0.09 -0.04 1.64 1.47 1ovvA1 LEU 21 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1ovvA1 LEU 21 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 1ovvA1 GLU 22 H 0.06 0.46 -0.51 -0.55 8.60 8.07 1ovvA1 GLU 22 HA 0.04 -0.05 0.05 -0.75 4.29 3.57 1ovvA1 GLU 22 HB2 0.04 0.07 0.16 -0.04 2.09 2.32 1ovvA1 GLU 22 HB3 0.06 0.03 0.12 -0.04 1.99 2.17 1ovvA1 GLU 22 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 1ovvA1 GLU 22 HG3 0.03 -0.04 0.05 -0.04 2.34 2.33 1ovvA1 TYR 23 H 0.15 0.27 -0.59 -0.55 8.29 7.57 1ovvA1 TYR 23 HA 0.00 0.21 0.84 -0.75 4.56 4.86 1ovvA1 TYR 23 HB2 -0.00 -0.03 -0.01 -0.04 3.06 2.98 1ovvA1 TYR 23 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 1ovvA1 TYR 23 HD2 0.00 0.00 -0.01 -0.04 7.15 7.11 1ovvA1 TYR 23 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.76 1ovvA1 VAL 24 H -0.01 0.42 0.17 -0.55 8.24 8.27 1ovvA1 VAL 24 HA -0.33 0.25 0.96 -0.75 4.13 4.25 1ovvA1 VAL 24 HB -0.13 -0.07 0.13 -0.04 2.12 2.01 1ovvA1 VAL 24 HG13 -0.61 -0.01 -0.11 -0.04 0.97 0.21 1ovvA1 VAL 24 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 1ovvA1 LYS 25 H -0.02 0.55 0.21 -0.55 8.42 8.61 1ovvA1 LYS 25 HA -0.01 0.03 0.32 -0.75 4.32 3.90 1ovvA1 LYS 25 HB2 -0.05 0.09 -0.23 -0.04 1.87 1.64 1ovvA1 LYS 25 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.76 1ovvA1 LYS 25 HG2 -0.03 -0.05 -0.10 -0.04 1.46 1.25 1ovvA1 LYS 25 HG3 -0.02 0.17 -0.08 -0.04 1.46 1.49 1ovvA1 LYS 25 HD2 -0.11 -0.35 -0.73 -0.04 1.69 0.47 1ovvA1 LYS 25 HD3 -0.08 -0.00 -0.33 -0.04 1.68 1.23 1ovvA1 LYS 25 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 1ovvA1 LYS 25 HE3 -0.03 0.13 -0.18 -0.04 2.99 2.86 1ovvA1 LEU 26 H -0.01 -0.00 -0.45 -0.55 8.37 7.36 1ovvA1 LEU 26 HA -0.02 0.28 1.00 -0.75 4.35 4.86 1ovvA1 LEU 26 HB2 0.01 -0.08 0.13 -0.04 1.64 1.65 1ovvA1 LEU 26 HB3 -0.00 -0.14 0.07 -0.04 1.64 1.53 1ovvA1 LEU 26 HG -0.02 0.08 0.07 -0.04 1.64 1.73 1ovvA1 LEU 26 HD13 -0.04 0.19 -0.04 -0.04 0.93 0.99 1ovvA1 LEU 26 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1ovvA1 PRO 27 HA -0.02 0.08 0.40 -0.51 4.44 4.39 1ovvA1 PRO 27 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 1ovvA1 PRO 27 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 1ovvA1 PRO 27 HG2 -0.01 0.01 0.14 -0.04 2.03 2.13 1ovvA1 PRO 27 HG3 -0.01 0.08 0.14 -0.04 2.03 2.19 1ovvA1 PRO 27 HD2 -0.02 0.07 0.39 -0.04 3.68 4.09 1ovvA1 PRO 27 HD3 -0.02 0.38 0.31 -0.04 3.65 4.28 1ovvA1 VAL 28 H -0.01 0.13 -0.33 -0.55 8.24 7.48 1ovvA1 VAL 28 HA -0.02 0.01 0.17 -0.75 4.13 3.53 1ovvA1 VAL 28 HB -0.01 0.03 0.07 -0.04 2.12 2.18 1ovvA1 VAL 28 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1ovvA1 VAL 28 HG23 -0.02 0.00 0.01 -0.04 0.95 0.91 1ovvA1 LEU 29 H 0.01 0.28 -0.09 -0.55 8.37 8.03 1ovvA1 LEU 29 HA -0.03 -0.00 0.54 -0.75 4.35 4.10 1ovvA1 LEU 29 HB2 0.06 0.08 0.05 -0.04 1.64 1.78 1ovvA1 LEU 29 HB3 0.18 -0.01 0.12 -0.04 1.64 1.89 1ovvA1 LEU 29 HG 0.05 0.00 0.09 -0.04 1.64 1.74 1ovvA1 LEU 29 HD13 0.11 0.01 -0.06 -0.04 0.93 0.94 1ovvA1 LEU 29 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.89 1ovvA1 ALA 30 H -0.02 0.53 -0.36 -0.55 8.40 7.99 1ovvA1 ALA 30 HA -0.04 -0.02 0.26 -0.75 4.34 3.78 1ovvA1 ALA 30 HB3 -0.03 0.01 0.14 -0.04 1.41 1.48 1ovvA1 LYS 31 H -0.06 0.27 -0.06 -0.55 8.42 8.03 1ovvA1 LYS 31 HA -0.08 0.03 0.37 -0.75 4.32 3.89 1ovvA1 LYS 31 HB2 -0.04 -0.00 0.08 -0.04 1.87 1.86 1ovvA1 LYS 31 HB3 -0.06 0.03 0.05 -0.04 1.79 1.77 1ovvA1 LYS 31 HG2 -0.05 0.00 0.03 -0.04 1.46 1.41 1ovvA1 LYS 31 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 1ovvA1 LYS 31 HD2 -0.05 0.01 -0.08 -0.04 1.69 1.53 1ovvA1 LYS 31 HD3 -0.08 -0.08 0.11 -0.04 1.68 1.58 1ovvA1 LYS 31 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1ovvA1 LYS 31 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.93 1ovvA1 ILE 32 H -0.16 0.47 -0.21 -0.55 8.25 7.81 1ovvA1 ILE 32 HA -0.17 0.01 0.25 -0.75 4.18 3.51 1ovvA1 ILE 32 HB -0.52 0.08 0.18 -0.04 1.89 1.59 1ovvA1 ILE 32 HG12 -0.11 -0.02 0.01 -0.04 1.49 1.33 1ovvA1 ILE 32 HG13 -0.11 -0.02 0.02 -0.04 1.21 1.06 1ovvA1 ILE 32 HG23 -0.46 -0.01 -0.19 -0.04 0.93 0.23 1ovvA1 ILE 32 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.75 1ovvA1 LEU 33 H -0.30 0.72 -0.04 -0.55 8.37 8.21 1ovvA1 LEU 33 HA -0.24 -0.04 0.35 -0.75 4.35 3.66 1ovvA1 LEU 33 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.55 1ovvA1 LEU 33 HB3 -0.11 0.34 0.17 -0.04 1.64 2.00 1ovvA1 LEU 33 HG -0.08 -0.02 -0.30 -0.04 1.64 1.19 1ovvA1 LEU 33 HD13 -0.05 -0.04 0.11 -0.04 0.93 0.91 1ovvA1 LEU 33 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 1ovvA1 GLU 34 H -0.16 0.44 -0.49 -0.55 8.60 7.85 1ovvA1 GLU 34 HA -0.14 0.02 0.21 -0.75 4.29 3.62 1ovvA1 GLU 34 HB2 -0.10 -0.03 0.08 -0.04 2.09 2.00 1ovvA1 GLU 34 HB3 -0.10 0.12 0.14 -0.04 1.99 2.10 1ovvA1 GLU 34 HG2 -0.12 0.09 -0.14 -0.04 2.34 2.13 1ovvA1 GLU 34 HG3 -0.15 -0.11 -0.27 -0.04 2.34 1.78 1ovvA1 ASP 35 H -0.23 0.53 -0.13 -0.55 8.40 8.02 1ovvA1 ASP 35 HA -0.38 0.01 0.60 -0.75 4.63 4.11 1ovvA1 ASP 35 HB2 -0.22 0.21 0.22 -0.04 2.71 2.88 1ovvA1 ASP 35 HB3 -0.26 -0.08 0.12 -0.04 2.70 2.43 1ovvA1 GLU 36 H -0.31 0.61 -0.30 -0.55 8.60 8.05 1ovvA1 GLU 36 HA -0.53 0.06 0.63 -0.75 4.29 3.69 1ovvA1 GLU 36 HB2 -0.09 0.07 -0.03 -0.04 2.09 2.01 1ovvA1 GLU 36 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.99 1ovvA1 GLU 36 HG2 -0.25 0.28 -0.06 -0.04 2.34 2.26 1ovvA1 GLU 36 HG3 -0.10 -0.03 -0.13 -0.04 2.34 2.04 1ovvA1 GLU 37 H -0.27 0.30 -0.16 -0.55 8.60 7.93 1ovvA1 GLU 37 HA -0.12 0.10 0.60 -0.75 4.29 4.11 1ovvA1 GLU 37 HB2 -0.17 0.15 0.15 -0.04 2.09 2.18 1ovvA1 GLU 37 HB3 -0.12 -0.02 0.03 -0.04 1.99 1.84 1ovvA1 GLU 37 HG2 -0.08 -0.03 0.02 -0.04 2.34 2.21 1ovvA1 GLU 37 HG3 -0.12 0.23 0.06 -0.04 2.34 2.47 1ovvA1 LYS 38 H -0.40 0.34 -0.17 -0.55 8.42 7.64 1ovvA1 LYS 38 HA -0.46 0.03 0.47 -0.75 4.32 3.60 1ovvA1 LYS 38 HB2 -0.47 0.09 0.17 -0.04 1.87 1.62 1ovvA1 LYS 38 HB3 -0.80 0.18 0.19 -0.04 1.79 1.32 1ovvA1 LYS 38 HG2 -2.76 -0.00 -0.16 -0.04 1.46 -1.50 1ovvA1 LYS 38 HG3 -1.24 -0.06 0.01 -0.04 1.46 0.13 1ovvA1 LYS 38 HD2 0.19 -0.01 -0.00 -0.04 1.69 1.83 1ovvA1 LYS 38 HD3 -0.22 0.02 0.03 -0.04 1.68 1.46 1ovvA1 LYS 38 HE2 -0.59 0.04 0.04 -0.04 2.99 2.44 1ovvA1 LYS 38 HE3 0.38 -0.02 0.00 -0.04 2.99 3.32 1ovvA1 HIS 39 H -0.75 0.51 -0.10 -0.55 8.41 7.53 1ovvA1 HIS 39 HA -0.33 0.00 0.28 -0.75 4.63 3.83 1ovvA1 HIS 39 HB2 -0.09 0.04 0.10 -0.04 3.26 3.26 1ovvA1 HIS 39 HB3 -0.00 -0.03 0.06 -0.04 3.20 3.18 1ovvA1 HIS 39 HD2 -0.57 -0.10 0.01 -0.04 6.97 6.27 1ovvA1 HIS 39 HE1 -0.03 -0.05 -0.07 -0.04 7.75 7.55 1ovvA1 ILE 40 H -0.12 0.30 -0.68 -0.55 8.25 7.20 1ovvA1 ILE 40 HA 0.01 -0.01 0.40 -0.75 4.18 3.82 1ovvA1 ILE 40 HB -0.10 0.57 0.18 -0.04 1.89 2.50 1ovvA1 ILE 40 HG12 -0.04 0.03 0.13 -0.04 1.49 1.57 1ovvA1 ILE 40 HG13 -0.07 -0.05 0.26 -0.04 1.21 1.31 1ovvA1 ILE 40 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.68 1ovvA1 ILE 40 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.80 1ovvA1 GLU 41 H -0.15 0.44 -0.02 -0.55 8.60 8.32 1ovvA1 GLU 41 HA 0.01 -0.01 0.27 -0.75 4.29 3.81 1ovvA1 GLU 41 HB2 -0.04 0.02 0.09 -0.04 2.09 2.12 1ovvA1 GLU 41 HB3 0.05 -0.04 0.05 -0.04 1.99 2.01 1ovvA1 GLU 41 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 1ovvA1 GLU 41 HG3 -0.11 0.23 0.13 -0.04 2.34 2.56 1ovvA1 TRP 42 H -0.06 0.63 -0.20 -0.55 7.97 7.79 1ovvA1 TRP 42 HA 0.02 -0.02 0.37 -0.75 4.62 4.23 1ovvA1 TRP 42 HB2 0.06 0.09 0.14 -0.04 3.23 3.48 1ovvA1 TRP 42 HB3 0.03 -0.05 0.01 -0.04 3.23 3.18 1ovvA1 TRP 42 HD1 0.02 -0.03 -0.06 -0.04 7.22 7.10 1ovvA1 TRP 42 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.14 1ovvA1 TRP 42 HE3 0.07 0.01 -0.02 -0.04 7.59 7.60 1ovvA1 TRP 42 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.41 1ovvA1 TRP 42 HZ3 0.08 -0.01 -0.01 -0.04 7.13 7.15 1ovvA1 TRP 42 HH2 0.07 -0.01 -0.01 -0.04 7.19 7.20 1ovvA1 LEU 43 H 0.19 0.82 -0.02 -0.55 8.37 8.81 1ovvA1 LEU 43 HA 0.10 -0.04 0.45 -0.75 4.35 4.10 1ovvA1 LEU 43 HB2 0.06 0.14 0.19 -0.04 1.64 1.99 1ovvA1 LEU 43 HB3 0.03 -0.11 -0.00 -0.04 1.64 1.52 1ovvA1 LEU 43 HG 0.17 0.13 0.12 -0.04 1.64 2.02 1ovvA1 LEU 43 HD13 0.07 -0.05 -0.24 -0.04 0.93 0.67 1ovvA1 LEU 43 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.86 1ovvA1 GLU 44 H 0.07 0.66 -0.13 -0.55 8.60 8.65 1ovvA1 GLU 44 HA 0.02 -0.09 0.12 -0.75 4.29 3.58 1ovvA1 GLU 44 HB2 0.03 0.06 0.13 -0.04 2.09 2.28 1ovvA1 GLU 44 HB3 0.02 -0.04 -0.04 -0.04 1.99 1.89 1ovvA1 GLU 44 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.22 1ovvA1 GLU 44 HG3 0.01 0.11 -0.05 -0.04 2.34 2.37 1ovvA1 THR 45 H 0.09 0.59 -0.09 -0.55 8.28 8.32 1ovvA1 THR 45 HA 0.04 -0.02 0.30 -0.75 4.39 3.95 1ovvA1 THR 45 HB 0.07 0.02 0.03 -0.04 4.32 4.40 1ovvA1 THR 45 HG23 0.04 -0.03 0.02 -0.04 1.22 1.20 1ovvA1 ILE 46 H 0.06 0.47 -0.15 -0.55 8.25 8.09 1ovvA1 ILE 46 HA 0.02 -0.04 0.42 -0.75 4.18 3.82 1ovvA1 ILE 46 HB 0.02 0.03 0.12 -0.04 1.89 2.01 1ovvA1 ILE 46 HG12 0.01 -0.08 0.04 -0.04 1.49 1.42 1ovvA1 ILE 46 HG13 0.06 0.25 0.14 -0.04 1.21 1.62 1ovvA1 ILE 46 HG23 0.00 -0.05 0.00 -0.04 0.93 0.84 1ovvA1 ILE 46 HD13 0.04 -0.06 -0.05 -0.04 0.88 0.78 1ovvA1 LEU 47 H 0.02 0.40 -0.37 -0.55 8.37 7.86 1ovvA1 LEU 47 HA -0.03 -0.02 0.15 -0.75 4.35 3.70 1ovvA1 LEU 47 HB2 -0.01 0.13 0.00 -0.04 1.64 1.73 1ovvA1 LEU 47 HB3 -0.01 -0.23 0.16 -0.04 1.64 1.52 1ovvA1 LEU 47 HG -0.06 0.02 -0.11 -0.04 1.64 1.44 1ovvA1 LEU 47 HD13 -0.05 -0.04 -0.16 -0.04 0.93 0.63 1ovvA1 LEU 47 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.73 1ovvA1 GLY 48 H -0.01 0.01 0.05 -0.55 8.43 7.93 1ovvA1 GLY 48 HA2 -0.00 0.05 0.27 -0.51 4.01 3.82 1ovvA1 GLY 48 HA3 -0.00 -0.04 0.21 -0.51 4.01 3.67