============================================================================= 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 11.180 25.478 -38.188 -99.200 -91.000 TYR 17 0.840 -6.454 33.949 -26.367 -99.200 -91.000 TYR 23 0.840 -8.168 40.307 -15.288 -99.200 -91.000 HIS 39 0.900 -3.977 27.278 -33.011 -99.200 -91.000 TRP 42 1.040 -4.117 20.381 -35.133 -99.200 -91.000 TRP6 42 1.020 -4.954 22.336 -36.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ovvE1 ASP 1 HA 0.00 0.02 0.24 -0.75 4.63 4.14 1ovvE1 ASP 1 HB2 0.08 -0.00 0.11 -0.04 2.71 2.86 1ovvE1 ASP 1 HB3 0.06 0.02 -0.04 -0.04 2.70 2.70 1ovvE1 TYR 2 H 0.29 0.23 0.13 -0.55 8.29 8.38 1ovvE1 TYR 2 HA 0.01 0.07 0.54 -0.75 4.56 4.43 1ovvE1 TYR 2 HB2 0.01 0.02 0.11 -0.04 3.06 3.16 1ovvE1 TYR 2 HB3 0.01 0.03 0.16 -0.04 2.98 3.13 1ovvE1 TYR 2 HD2 0.01 -0.00 0.00 -0.04 7.15 7.12 1ovvE1 TYR 2 HE2 0.00 0.03 -0.00 -0.04 6.85 6.84 1ovvE1 LEU 3 H -0.59 0.22 -0.22 -0.55 8.37 7.24 1ovvE1 LEU 3 HA -0.27 0.07 0.37 -0.75 4.35 3.77 1ovvE1 LEU 3 HB2 -0.29 0.07 0.02 -0.04 1.64 1.40 1ovvE1 LEU 3 HB3 -0.18 0.05 -0.07 -0.04 1.64 1.40 1ovvE1 LEU 3 HG -0.93 -0.00 0.02 -0.04 1.64 0.69 1ovvE1 LEU 3 HD13 -0.16 0.03 -0.02 -0.04 0.93 0.74 1ovvE1 LEU 3 HD23 -0.41 -0.03 -0.08 -0.04 0.89 0.33 1ovvE1 ARG 4 H -0.09 0.14 -0.42 -0.55 8.46 7.53 1ovvE1 ARG 4 HA -0.03 0.08 0.51 -0.75 4.34 4.15 1ovvE1 ARG 4 HB2 -0.02 0.04 0.17 -0.04 1.90 2.04 1ovvE1 ARG 4 HB3 -0.01 -0.02 0.00 -0.04 1.80 1.74 1ovvE1 ARG 4 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1ovvE1 ARG 4 HG3 -0.03 0.01 -0.02 -0.04 1.67 1.58 1ovvE1 ARG 4 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 1ovvE1 ARG 4 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1ovvE1 GLU 5 H 0.01 0.70 -0.06 -0.55 8.60 8.70 1ovvE1 GLU 5 HA 0.02 0.01 0.36 -0.75 4.29 3.93 1ovvE1 GLU 5 HB2 0.05 0.12 0.11 -0.04 2.09 2.33 1ovvE1 GLU 5 HB3 0.04 -0.03 -0.04 -0.04 1.99 1.92 1ovvE1 GLU 5 HG2 0.03 0.04 0.00 -0.04 2.34 2.38 1ovvE1 GLU 5 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.31 1ovvE1 LEU 6 H 0.01 0.36 -0.42 -0.55 8.37 7.77 1ovvE1 LEU 6 HA 0.04 0.01 0.47 -0.75 4.35 4.12 1ovvE1 LEU 6 HB2 -0.00 0.21 0.17 -0.04 1.64 1.97 1ovvE1 LEU 6 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 1ovvE1 LEU 6 HG 0.05 0.23 0.12 -0.04 1.64 1.99 1ovvE1 LEU 6 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.92 1ovvE1 LEU 6 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1ovvE1 LEU 7 H 0.00 0.44 -0.20 -0.55 8.37 8.06 1ovvE1 LEU 7 HA 0.03 -0.04 0.42 -0.75 4.35 4.00 1ovvE1 LEU 7 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 1ovvE1 LEU 7 HB3 0.00 0.23 0.26 -0.04 1.64 2.09 1ovvE1 LEU 7 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1ovvE1 LEU 7 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1ovvE1 LEU 7 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 1ovvE1 LYS 8 H 0.02 0.52 -0.09 -0.55 8.42 8.31 1ovvE1 LYS 8 HA 0.02 -0.04 0.30 -0.75 4.32 3.84 1ovvE1 LYS 8 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 1ovvE1 LYS 8 HB3 0.02 -0.05 0.10 -0.04 1.79 1.81 1ovvE1 LYS 8 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1ovvE1 LYS 8 HG3 0.01 0.34 0.12 -0.04 1.46 1.90 1ovvE1 LYS 8 HD2 0.01 -0.04 -0.18 -0.04 1.69 1.44 1ovvE1 LYS 8 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1ovvE1 LYS 8 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1ovvE1 LYS 8 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1ovvE1 LEU 9 H 0.03 0.55 -0.54 -0.55 8.37 7.87 1ovvE1 LEU 9 HA 0.03 -0.00 0.51 -0.75 4.35 4.14 1ovvE1 LEU 9 HB2 0.04 0.24 0.29 -0.04 1.64 2.17 1ovvE1 LEU 9 HB3 0.06 -0.09 -0.01 -0.04 1.64 1.55 1ovvE1 LEU 9 HG 0.03 0.04 0.02 -0.04 1.64 1.69 1ovvE1 LEU 9 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1ovvE1 LEU 9 HD23 0.04 -0.02 0.08 -0.04 0.89 0.94 1ovvE1 GLU 10 H 0.05 0.62 0.05 -0.55 8.60 8.77 1ovvE1 GLU 10 HA 0.08 0.02 0.39 -0.75 4.29 4.03 1ovvE1 GLU 10 HB2 0.06 0.06 0.12 -0.04 2.09 2.28 1ovvE1 GLU 10 HB3 0.07 0.01 0.16 -0.04 1.99 2.18 1ovvE1 GLU 10 HG2 0.08 0.14 0.02 -0.04 2.34 2.54 1ovvE1 GLU 10 HG3 0.11 -0.02 -0.12 -0.04 2.34 2.28 1ovvE1 LEU 11 H 0.03 0.39 -0.25 -0.55 8.37 7.99 1ovvE1 LEU 11 HA 0.02 0.04 0.39 -0.75 4.35 4.05 1ovvE1 LEU 11 HB2 0.02 0.04 0.08 -0.04 1.64 1.73 1ovvE1 LEU 11 HB3 0.02 0.13 0.09 -0.04 1.64 1.83 1ovvE1 LEU 11 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 1ovvE1 LEU 11 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 1ovvE1 LEU 11 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1ovvE1 GLN 12 H 0.03 0.44 -0.26 -0.55 8.47 8.14 1ovvE1 GLN 12 HA 0.01 0.01 0.54 -0.75 4.36 4.18 1ovvE1 GLN 12 HB2 0.02 0.09 0.17 -0.04 2.15 2.39 1ovvE1 GLN 12 HB3 0.02 0.14 0.20 -0.04 2.02 2.35 1ovvE1 GLN 12 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1ovvE1 GLN 12 HG3 0.00 -0.06 -0.01 -0.04 2.39 2.29 1ovvE1 GLN 12 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 1ovvE1 GLN 12 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.65 1ovvE1 ALA 13 H 0.06 0.45 -0.11 -0.55 8.40 8.25 1ovvE1 ALA 13 HA 0.05 -0.01 0.30 -0.75 4.34 3.92 1ovvE1 ALA 13 HB3 0.20 0.01 0.12 -0.04 1.41 1.69 1ovvE1 ILE 14 H 0.06 0.77 -0.12 -0.55 8.25 8.40 1ovvE1 ILE 14 HA 0.12 -0.03 0.49 -0.75 4.18 4.00 1ovvE1 ILE 14 HB -0.00 -0.04 0.05 -0.04 1.89 1.86 1ovvE1 ILE 14 HG12 0.01 0.08 -0.03 -0.04 1.49 1.50 1ovvE1 ILE 14 HG13 0.01 -0.04 -0.48 -0.04 1.21 0.67 1ovvE1 ILE 14 HG23 -0.00 0.04 0.08 -0.04 0.93 1.01 1ovvE1 ILE 14 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 1ovvE1 LYS 15 H 0.03 0.76 -0.03 -0.55 8.42 8.62 1ovvE1 LYS 15 HA 0.01 -0.00 0.60 -0.75 4.32 4.17 1ovvE1 LYS 15 HB2 0.01 0.06 0.25 -0.04 1.87 2.15 1ovvE1 LYS 15 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 1ovvE1 LYS 15 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 1ovvE1 LYS 15 HG3 0.01 0.13 0.10 -0.04 1.46 1.66 1ovvE1 LYS 15 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1ovvE1 LYS 15 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1ovvE1 LYS 15 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1ovvE1 LYS 15 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 1ovvE1 GLN 16 H -0.00 0.75 -0.06 -0.55 8.47 8.61 1ovvE1 GLN 16 HA -0.03 -0.04 0.24 -0.75 4.36 3.78 1ovvE1 GLN 16 HB2 -0.14 0.11 0.15 -0.04 2.15 2.23 1ovvE1 GLN 16 HB3 -0.17 -0.08 0.02 -0.04 2.02 1.75 1ovvE1 GLN 16 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.30 1ovvE1 GLN 16 HG3 -0.03 0.09 0.09 -0.04 2.39 2.50 1ovvE1 GLN 16 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.83 1ovvE1 GLN 16 HE22 -0.11 -0.02 -0.00 -0.04 7.69 7.52 1ovvE1 TYR 17 H 0.12 0.77 0.04 -0.55 8.29 8.68 1ovvE1 TYR 17 HA 0.01 -0.01 0.49 -0.75 4.56 4.30 1ovvE1 TYR 17 HB2 -0.02 0.09 0.12 -0.04 3.06 3.21 1ovvE1 TYR 17 HB3 -0.02 -0.03 0.01 -0.04 2.98 2.90 1ovvE1 TYR 17 HD2 -0.01 0.08 -0.02 -0.04 7.15 7.17 1ovvE1 TYR 17 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.77 1ovvE1 ARG 18 H 0.09 0.49 -0.11 -0.55 8.46 8.38 1ovvE1 ARG 18 HA 0.04 -0.03 0.46 -0.75 4.34 4.05 1ovvE1 ARG 18 HB2 0.02 0.02 0.15 -0.04 1.90 2.06 1ovvE1 ARG 18 HB3 0.01 0.16 0.15 -0.04 1.80 2.08 1ovvE1 ARG 18 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1ovvE1 ARG 18 HG3 -0.01 -0.02 -0.18 -0.04 1.67 1.42 1ovvE1 ARG 18 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1ovvE1 ARG 18 HD3 0.01 -0.04 0.07 -0.04 3.22 3.22 1ovvE1 GLU 19 H 0.01 0.48 -0.15 -0.55 8.60 8.40 1ovvE1 GLU 19 HA -0.04 -0.01 0.34 -0.75 4.29 3.83 1ovvE1 GLU 19 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1ovvE1 GLU 19 HB3 0.03 0.07 0.14 -0.04 1.99 2.19 1ovvE1 GLU 19 HG2 0.04 -0.03 -0.09 -0.04 2.34 2.22 1ovvE1 GLU 19 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.26 1ovvE1 ALA 20 H 0.03 0.75 -0.11 -0.55 8.40 8.53 1ovvE1 ALA 20 HA 0.20 -0.07 0.27 -0.75 4.34 3.99 1ovvE1 ALA 20 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 1ovvE1 LEU 21 H 0.06 0.75 -0.21 -0.55 8.37 8.43 1ovvE1 LEU 21 HA 0.06 0.07 0.59 -0.75 4.35 4.31 1ovvE1 LEU 21 HB2 0.04 0.12 0.11 -0.04 1.64 1.87 1ovvE1 LEU 21 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 1ovvE1 LEU 21 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 1ovvE1 LEU 21 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 1ovvE1 LEU 21 HD23 0.04 -0.06 -0.01 -0.04 0.89 0.82 1ovvE1 GLU 22 H -0.02 0.66 -0.17 -0.55 8.60 8.53 1ovvE1 GLU 22 HA -0.03 0.05 0.66 -0.75 4.29 4.22 1ovvE1 GLU 22 HB2 -0.09 0.06 0.14 -0.04 2.09 2.17 1ovvE1 GLU 22 HB3 -0.22 0.00 0.00 -0.04 1.99 1.73 1ovvE1 GLU 22 HG2 -0.11 -0.05 0.02 -0.04 2.34 2.16 1ovvE1 GLU 22 HG3 -0.09 -0.02 0.12 -0.04 2.34 2.31 1ovvE1 TYR 23 H 0.09 0.31 -0.12 -0.55 8.29 8.02 1ovvE1 TYR 23 HA -0.00 0.08 0.69 -0.75 4.56 4.58 1ovvE1 TYR 23 HB2 -0.00 0.09 0.11 -0.04 3.06 3.21 1ovvE1 TYR 23 HB3 -0.00 -0.06 0.03 -0.04 2.98 2.91 1ovvE1 TYR 23 HD2 -0.01 0.01 0.00 -0.04 7.15 7.12 1ovvE1 TYR 23 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.74 1ovvE1 VAL 24 H 0.09 0.29 -0.41 -0.55 8.24 7.66 1ovvE1 VAL 24 HA 0.05 0.07 0.77 -0.75 4.13 4.27 1ovvE1 VAL 24 HB 0.08 0.09 -0.45 -0.04 2.12 1.80 1ovvE1 VAL 24 HG13 0.07 -0.01 0.13 -0.04 0.97 1.11 1ovvE1 VAL 24 HG23 0.03 -0.03 -0.10 -0.04 0.95 0.81 1ovvE1 LYS 25 H 0.03 0.15 0.07 -0.55 8.42 8.12 1ovvE1 LYS 25 HA 0.02 0.18 0.25 -0.75 4.32 4.02 1ovvE1 LYS 25 HB2 0.01 -0.03 0.17 -0.04 1.87 1.99 1ovvE1 LYS 25 HB3 0.01 -0.03 0.20 -0.04 1.79 1.92 1ovvE1 LYS 25 HG2 0.01 0.05 0.03 -0.04 1.46 1.50 1ovvE1 LYS 25 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1ovvE1 LYS 25 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1ovvE1 LYS 25 HD3 0.01 0.17 -0.03 -0.04 1.68 1.79 1ovvE1 LYS 25 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1ovvE1 LYS 25 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1ovvE1 LEU 26 H 0.03 0.73 0.17 -0.55 8.37 8.75 1ovvE1 LEU 26 HA 0.02 0.12 0.38 -0.75 4.35 4.12 1ovvE1 LEU 26 HB2 0.03 -0.12 0.19 -0.04 1.64 1.71 1ovvE1 LEU 26 HB3 0.02 -0.06 0.10 -0.04 1.64 1.65 1ovvE1 LEU 26 HG 0.03 0.18 -0.02 -0.04 1.64 1.79 1ovvE1 LEU 26 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1ovvE1 LEU 26 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1ovvE1 PRO 27 HA -0.00 0.07 0.50 -0.51 4.44 4.50 1ovvE1 PRO 27 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.29 1ovvE1 PRO 27 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1ovvE1 PRO 27 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1ovvE1 PRO 27 HG3 0.00 0.08 0.15 -0.04 2.03 2.21 1ovvE1 PRO 27 HD2 0.01 0.02 0.28 -0.04 3.68 3.95 1ovvE1 PRO 27 HD3 0.01 0.40 0.35 -0.04 3.65 4.37 1ovvE1 VAL 28 H 0.01 0.09 -0.38 -0.55 8.24 7.41 1ovvE1 VAL 28 HA -0.01 0.10 0.20 -0.75 4.13 3.67 1ovvE1 VAL 28 HB 0.01 0.03 0.06 -0.04 2.12 2.18 1ovvE1 VAL 28 HG13 0.03 0.02 -0.04 -0.04 0.97 0.93 1ovvE1 VAL 28 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 1ovvE1 LEU 29 H 0.03 0.23 -0.04 -0.55 8.37 8.05 1ovvE1 LEU 29 HA -0.01 0.00 0.54 -0.75 4.35 4.13 1ovvE1 LEU 29 HB2 0.09 0.13 0.04 -0.04 1.64 1.86 1ovvE1 LEU 29 HB3 0.27 0.00 0.06 -0.04 1.64 1.94 1ovvE1 LEU 29 HG 0.08 -0.12 0.11 -0.04 1.64 1.66 1ovvE1 LEU 29 HD13 0.08 0.04 0.01 -0.04 0.93 1.02 1ovvE1 LEU 29 HD23 0.17 -0.00 -0.00 -0.04 0.89 1.02 1ovvE1 ALA 30 H -0.00 0.35 -0.20 -0.55 8.40 8.01 1ovvE1 ALA 30 HA -0.03 0.05 0.44 -0.75 4.34 4.05 1ovvE1 ALA 30 HB3 -0.02 0.05 0.08 -0.04 1.41 1.47 1ovvE1 LYS 31 H -0.05 0.35 -0.39 -0.55 8.42 7.78 1ovvE1 LYS 31 HA -0.08 0.00 0.21 -0.75 4.32 3.70 1ovvE1 LYS 31 HB2 -0.04 0.07 0.12 -0.04 1.87 1.98 1ovvE1 LYS 31 HB3 -0.06 0.10 0.15 -0.04 1.79 1.94 1ovvE1 LYS 31 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.31 1ovvE1 LYS 31 HG3 -0.06 -0.04 0.04 -0.04 1.46 1.36 1ovvE1 LYS 31 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1ovvE1 LYS 31 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.63 1ovvE1 LYS 31 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1ovvE1 LYS 31 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1ovvE1 ILE 32 H -0.14 0.63 0.18 -0.55 8.25 8.37 1ovvE1 ILE 32 HA -0.25 0.00 0.62 -0.75 4.18 3.80 1ovvE1 ILE 32 HB -0.43 -0.01 0.20 -0.04 1.89 1.61 1ovvE1 ILE 32 HG12 -0.13 -0.01 0.03 -0.04 1.49 1.34 1ovvE1 ILE 32 HG13 -0.13 -0.02 0.05 -0.04 1.21 1.07 1ovvE1 ILE 32 HG23 -1.25 -0.00 -0.13 -0.04 0.93 -0.49 1ovvE1 ILE 32 HD13 -0.01 0.05 -0.08 -0.04 0.88 0.81 1ovvE1 LEU 33 H -0.24 1.22 -0.25 -0.55 8.37 8.55 1ovvE1 LEU 33 HA -0.26 -0.09 0.26 -0.75 4.35 3.50 1ovvE1 LEU 33 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.53 1ovvE1 LEU 33 HB3 -0.09 0.19 0.31 -0.04 1.64 2.02 1ovvE1 LEU 33 HG -0.06 -0.00 -0.12 -0.04 1.64 1.42 1ovvE1 LEU 33 HD13 -0.02 -0.04 0.04 -0.04 0.93 0.86 1ovvE1 LEU 33 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1ovvE1 GLU 34 H -0.15 0.59 -0.10 -0.55 8.60 8.39 1ovvE1 GLU 34 HA -0.15 -0.00 0.32 -0.75 4.29 3.71 1ovvE1 GLU 34 HB2 -0.12 0.10 0.10 -0.04 2.09 2.14 1ovvE1 GLU 34 HB3 -0.13 -0.06 0.05 -0.04 1.99 1.81 1ovvE1 GLU 34 HG2 -0.08 0.10 0.04 -0.04 2.34 2.36 1ovvE1 GLU 34 HG3 -0.07 -0.02 0.00 -0.04 2.34 2.21 1ovvE1 ASP 35 H -0.25 0.54 -0.13 -0.55 8.40 8.02 1ovvE1 ASP 35 HA -0.34 0.01 0.55 -0.75 4.63 4.10 1ovvE1 ASP 35 HB2 -0.30 0.18 0.27 -0.04 2.71 2.81 1ovvE1 ASP 35 HB3 -0.53 -0.08 -0.04 -0.04 2.70 2.01 1ovvE1 GLU 36 H -0.36 0.72 -0.18 -0.55 8.60 8.24 1ovvE1 GLU 36 HA -0.53 -0.03 0.28 -0.75 4.29 3.25 1ovvE1 GLU 36 HB2 -0.17 0.21 0.07 -0.04 2.09 2.17 1ovvE1 GLU 36 HB3 -0.06 -0.07 0.11 -0.04 1.99 1.93 1ovvE1 GLU 36 HG2 -0.34 0.16 -0.03 -0.04 2.34 2.09 1ovvE1 GLU 36 HG3 -0.03 -0.04 -0.08 -0.04 2.34 2.14 1ovvE1 GLU 37 H -0.26 0.25 -0.60 -0.55 8.60 7.43 1ovvE1 GLU 37 HA -0.12 0.05 0.61 -0.75 4.29 4.08 1ovvE1 GLU 37 HB2 -0.16 0.08 0.21 -0.04 2.09 2.18 1ovvE1 GLU 37 HB3 -0.12 -0.04 0.05 -0.04 1.99 1.84 1ovvE1 GLU 37 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.20 1ovvE1 GLU 37 HG3 -0.10 0.15 -0.08 -0.04 2.34 2.27 1ovvE1 LYS 38 H -0.37 0.52 -0.09 -0.55 8.42 7.92 1ovvE1 LYS 38 HA -0.41 0.02 0.43 -0.75 4.32 3.61 1ovvE1 LYS 38 HB2 -0.39 -0.02 0.14 -0.04 1.87 1.56 1ovvE1 LYS 38 HB3 -0.52 0.16 0.31 -0.04 1.79 1.70 1ovvE1 LYS 38 HG2 -1.79 0.00 -0.17 -0.04 1.46 -0.54 1ovvE1 LYS 38 HG3 -1.44 -0.06 0.08 -0.04 1.46 -0.01 1ovvE1 LYS 38 HD2 -0.13 -0.02 0.01 -0.04 1.69 1.51 1ovvE1 LYS 38 HD3 -0.26 0.01 0.03 -0.04 1.68 1.42 1ovvE1 LYS 38 HE2 -0.23 0.01 0.05 -0.04 2.99 2.78 1ovvE1 LYS 38 HE3 -0.54 -0.01 -0.00 -0.04 2.99 2.40 1ovvE1 HIS 39 H -0.38 0.36 -0.25 -0.55 8.41 7.60 1ovvE1 HIS 39 HA -0.27 0.08 0.47 -0.75 4.63 4.16 1ovvE1 HIS 39 HB2 -0.07 0.05 0.10 -0.04 3.26 3.30 1ovvE1 HIS 39 HB3 0.02 -0.04 -0.03 -0.04 3.20 3.10 1ovvE1 HIS 39 HD2 -0.54 -0.05 -0.11 -0.04 6.97 6.23 1ovvE1 HIS 39 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.63 1ovvE1 ILE 40 H -0.04 0.42 -0.15 -0.55 8.25 7.93 1ovvE1 ILE 40 HA 0.05 0.02 0.47 -0.75 4.18 3.97 1ovvE1 ILE 40 HB 0.01 0.03 0.10 -0.04 1.89 1.99 1ovvE1 ILE 40 HG12 0.00 0.02 -0.07 -0.04 1.49 1.40 1ovvE1 ILE 40 HG13 0.02 -0.08 0.11 -0.04 1.21 1.23 1ovvE1 ILE 40 HG23 -0.04 0.05 -0.03 -0.04 0.93 0.87 1ovvE1 ILE 40 HD13 0.01 0.01 -0.01 -0.04 0.88 0.86 1ovvE1 GLU 41 H -0.10 0.36 -0.39 -0.55 8.60 7.92 1ovvE1 GLU 41 HA 0.02 0.04 0.47 -0.75 4.29 4.07 1ovvE1 GLU 41 HB2 -0.05 0.02 0.08 -0.04 2.09 2.10 1ovvE1 GLU 41 HB3 -0.12 0.08 0.09 -0.04 1.99 1.99 1ovvE1 GLU 41 HG2 0.06 -0.08 0.13 -0.04 2.34 2.42 1ovvE1 GLU 41 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 1ovvE1 TRP 42 H 0.01 0.43 -0.24 -0.55 7.97 7.62 1ovvE1 TRP 42 HA 0.01 0.07 0.67 -0.75 4.62 4.61 1ovvE1 TRP 42 HB2 0.04 0.09 0.25 -0.04 3.23 3.56 1ovvE1 TRP 42 HB3 0.01 -0.05 -0.01 -0.04 3.23 3.14 1ovvE1 TRP 42 HD1 0.02 -0.02 -0.01 -0.04 7.22 7.16 1ovvE1 TRP 42 HE1 0.02 -0.03 0.01 -0.04 10.20 10.15 1ovvE1 TRP 42 HE3 -0.01 -0.01 0.02 -0.04 7.59 7.55 1ovvE1 TRP 42 HZ2 0.03 -0.02 -0.00 -0.04 7.44 7.41 1ovvE1 TRP 42 HZ3 -0.00 -0.03 -0.02 -0.04 7.13 7.04 1ovvE1 TRP 42 HH2 0.05 -0.02 -0.01 -0.04 7.19 7.17 1ovvE1 LEU 43 H 0.22 0.61 0.04 -0.55 8.37 8.69 1ovvE1 LEU 43 HA 0.09 0.01 0.40 -0.75 4.35 4.09 1ovvE1 LEU 43 HB2 0.07 0.06 0.14 -0.04 1.64 1.87 1ovvE1 LEU 43 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 1ovvE1 LEU 43 HG 0.17 0.25 0.19 -0.04 1.64 2.20 1ovvE1 LEU 43 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 1ovvE1 LEU 43 HD23 0.07 -0.01 0.00 -0.04 0.89 0.91 1ovvE1 GLU 44 H 0.08 0.58 -0.35 -0.55 8.60 8.37 1ovvE1 GLU 44 HA 0.03 -0.02 0.20 -0.75 4.29 3.74 1ovvE1 GLU 44 HB2 0.02 -0.04 0.07 -0.04 2.09 2.11 1ovvE1 GLU 44 HB3 0.03 0.10 0.16 -0.04 1.99 2.25 1ovvE1 GLU 44 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 1ovvE1 GLU 44 HG3 0.02 0.02 -0.18 -0.04 2.34 2.17 1ovvE1 THR 45 H 0.09 0.48 -0.14 -0.55 8.28 8.16 1ovvE1 THR 45 HA 0.04 -0.06 0.43 -0.75 4.39 4.04 1ovvE1 THR 45 HB 0.12 0.29 0.24 -0.04 4.32 4.93 1ovvE1 THR 45 HG23 0.04 -0.03 -0.16 -0.04 1.22 1.02 1ovvE1 ILE 46 H 0.05 0.45 -0.23 -0.55 8.25 7.98 1ovvE1 ILE 46 HA 0.01 0.02 0.24 -0.75 4.18 3.69 1ovvE1 ILE 46 HB 0.01 0.02 0.12 -0.04 1.89 2.00 1ovvE1 ILE 46 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.36 1ovvE1 ILE 46 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.12 1ovvE1 ILE 46 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 1ovvE1 ILE 46 HD13 -0.01 0.03 -0.03 -0.04 0.88 0.82 1ovvE1 LEU 47 H 0.02 0.61 -0.12 -0.55 8.37 8.33 1ovvE1 LEU 47 HA -0.02 0.04 0.53 -0.75 4.35 4.15 1ovvE1 LEU 47 HB2 0.00 0.05 -0.01 -0.04 1.64 1.63 1ovvE1 LEU 47 HB3 -0.01 -0.10 -0.09 -0.04 1.64 1.40 1ovvE1 LEU 47 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 1ovvE1 LEU 47 HD13 -0.05 -0.07 -0.21 -0.04 0.93 0.56 1ovvE1 LEU 47 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1ovvE1 GLY 48 H 0.01 1.00 -0.01 -0.55 8.43 8.88 1ovvE1 GLY 48 HA2 0.00 0.01 0.22 -0.51 4.01 3.74 1ovvE1 GLY 48 HA3 0.01 -0.00 0.16 -0.51 4.01 3.67