============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 7 0.840 3.624 -1.912 -2.339 -99.200 -91.000 HIS 14 0.900 3.750 3.567 -2.012 -99.200 -91.000 TYR 38 0.840 -6.061 -6.192 6.871 -99.200 -91.000 TYR 44 0.840 -5.221 5.073 1.606 -99.200 -91.000 TYR 49 0.840 -5.425 6.036 6.137 -99.200 -91.000 TYR 64 0.840 -3.839 -4.830 -5.845 -99.200 -91.000 TYR 75 0.840 7.396 -7.242 -1.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvhA4 ALA 1 HA -0.02 -0.02 0.13 -0.75 4.34 3.67 1dvhA4 ALA 1 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 1dvhA4 ASP 2 H -0.04 0.11 0.08 -0.55 8.40 8.00 1dvhA4 ASP 2 HA -0.03 0.09 0.51 -0.75 4.63 4.45 1dvhA4 ASP 2 HB2 -0.03 0.10 0.13 -0.04 2.71 2.86 1dvhA4 ASP 2 HB3 -0.05 -0.01 0.15 -0.04 2.70 2.75 1dvhA4 GLY 3 H -0.01 0.23 0.20 -0.55 8.43 8.30 1dvhA4 GLY 3 HA2 -0.06 0.09 0.27 -0.51 4.01 3.80 1dvhA4 GLY 3 HA3 0.03 0.27 0.09 -0.51 4.01 3.89 1dvhA4 ALA 4 H -0.17 0.10 -0.18 -0.55 8.40 7.61 1dvhA4 ALA 4 HA -1.66 0.11 0.35 -0.75 4.34 2.39 1dvhA4 ALA 4 HB3 -0.38 0.02 0.03 -0.04 1.41 1.04 1dvhA4 ALA 5 H -0.15 0.25 -0.49 -0.55 8.40 7.46 1dvhA4 ALA 5 HA -0.09 0.12 0.64 -0.75 4.34 4.26 1dvhA4 ALA 5 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1dvhA4 LEU 6 H -0.10 0.30 0.01 -0.55 8.37 8.03 1dvhA4 LEU 6 HA -0.08 0.08 0.41 -0.75 4.35 4.01 1dvhA4 LEU 6 HB2 -0.16 -0.03 0.09 -0.04 1.64 1.50 1dvhA4 LEU 6 HB3 -0.54 -0.00 -0.01 -0.04 1.64 1.05 1dvhA4 LEU 6 HG -0.13 -0.00 -0.19 -0.04 1.64 1.28 1dvhA4 LEU 6 HD13 -0.18 0.01 -0.16 -0.04 0.93 0.56 1dvhA4 LEU 6 HD23 -0.30 0.00 -0.04 -0.04 0.89 0.51 1dvhA4 TYR 7 H 0.04 0.64 -0.14 -0.55 8.29 8.28 1dvhA4 TYR 7 HA 0.06 0.08 0.46 -0.75 4.56 4.40 1dvhA4 TYR 7 HB2 0.06 0.10 0.08 -0.04 3.06 3.25 1dvhA4 TYR 7 HB3 0.03 0.07 -0.03 -0.04 2.98 3.01 1dvhA4 TYR 7 HD2 0.16 0.11 -0.03 -0.04 7.15 7.34 1dvhA4 TYR 7 HE2 -0.04 0.05 0.00 -0.04 6.85 6.82 1dvhA4 LYS 8 H -0.01 0.36 -0.58 -0.55 8.42 7.64 1dvhA4 LYS 8 HA -0.04 0.03 0.33 -0.75 4.32 3.88 1dvhA4 LYS 8 HB2 -0.01 0.13 0.10 -0.04 1.87 2.05 1dvhA4 LYS 8 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 1dvhA4 LYS 8 HG2 -0.06 0.15 0.16 -0.04 1.46 1.66 1dvhA4 LYS 8 HG3 -0.04 -0.03 0.10 -0.04 1.46 1.45 1dvhA4 LYS 8 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 1dvhA4 LYS 8 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.62 1dvhA4 LYS 8 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 1dvhA4 LYS 8 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 1dvhA4 SER 9 H 0.03 0.31 -0.26 -0.55 8.46 8.00 1dvhA4 SER 9 HA -0.01 0.05 0.39 -0.75 4.49 4.17 1dvhA4 SER 9 HB2 0.02 0.02 0.04 -0.04 3.95 3.98 1dvhA4 SER 9 HB3 0.04 -0.00 0.08 -0.04 3.93 4.00 1dvhA4 CYS 10 H -0.18 0.48 -0.56 -0.55 8.50 7.70 1dvhA4 CYS 10 HA -0.05 0.09 0.68 -0.75 4.58 4.54 1dvhA4 CYS 10 HB2 -1.48 0.12 0.05 -0.04 2.97 1.62 1dvhA4 CYS 10 HB3 -0.33 -0.07 0.01 -0.04 2.97 2.54 1dvhA4 ILE 11 H -0.28 0.57 0.05 -0.55 8.25 8.05 1dvhA4 ILE 11 HA -0.05 -0.06 0.05 -0.75 4.18 3.37 1dvhA4 ILE 11 HB -0.07 0.16 0.11 -0.04 1.89 2.05 1dvhA4 ILE 11 HG12 0.07 0.13 -0.09 -0.04 1.49 1.56 1dvhA4 ILE 11 HG13 0.08 -0.21 -0.71 -0.04 1.21 0.32 1dvhA4 ILE 11 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.66 1dvhA4 ILE 11 HD13 0.08 0.00 -0.20 -0.04 0.88 0.72 1dvhA4 GLY 12 H -0.05 0.24 -0.54 -0.55 8.43 7.54 1dvhA4 GLY 12 HA2 -0.02 0.02 0.28 -0.51 4.01 3.79 1dvhA4 GLY 12 HA3 -0.03 0.08 0.16 -0.51 4.01 3.71 1dvhA4 CYS 13 H -0.04 0.43 -0.18 -0.55 8.50 8.16 1dvhA4 CYS 13 HA -0.07 0.14 0.74 -0.75 4.58 4.63 1dvhA4 CYS 13 HB2 -0.13 0.11 0.12 -0.04 2.97 3.03 1dvhA4 CYS 13 HB3 -0.27 -0.13 -0.07 -0.04 2.97 2.45 1dvhA4 HIS 14 H 0.06 0.53 0.01 -0.55 8.41 8.46 1dvhA4 HIS 14 HA 0.04 0.08 0.45 -0.75 4.63 4.44 1dvhA4 HIS 14 HB2 -0.06 0.05 -0.20 -0.04 3.26 3.01 1dvhA4 HIS 14 HB3 0.14 -0.07 0.05 -0.04 3.20 3.27 1dvhA4 HIS 14 HD2 -0.08 0.10 -0.01 -0.04 6.97 6.94 1dvhA4 HIS 14 HE1 0.12 -0.01 -0.02 -0.04 7.75 7.79 1dvhA4 GLY 15 H 0.04 0.66 -0.34 -0.55 8.43 8.25 1dvhA4 GLY 15 HA2 0.03 0.08 0.29 -0.51 4.01 3.90 1dvhA4 GLY 15 HA3 0.05 0.04 0.37 -0.51 4.01 3.96 1dvhA4 ALA 16 H 0.04 0.23 0.05 -0.55 8.40 8.17 1dvhA4 ALA 16 HA 0.04 0.07 0.38 -0.75 4.34 4.08 1dvhA4 ALA 16 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1dvhA4 ASP 17 H 0.10 0.16 0.48 -0.55 8.40 8.59 1dvhA4 ASP 17 HA 0.23 0.14 0.64 -0.75 4.63 4.88 1dvhA4 ASP 17 HB2 0.09 0.00 0.04 -0.04 2.71 2.81 1dvhA4 ASP 17 HB3 0.14 0.02 -0.00 -0.04 2.70 2.82 1dvhA4 GLY 18 H 0.13 0.13 0.29 -0.55 8.43 8.43 1dvhA4 GLY 18 HA2 0.25 -0.01 0.08 -0.51 4.01 3.83 1dvhA4 GLY 18 HA3 0.27 0.08 0.72 -0.51 4.01 4.57 1dvhA4 SER 19 H 0.10 0.26 0.38 -0.55 8.46 8.65 1dvhA4 SER 19 HA 0.06 0.07 0.61 -0.75 4.49 4.48 1dvhA4 SER 19 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 1dvhA4 SER 19 HB3 0.04 0.04 0.11 -0.04 3.93 4.08 1dvhA4 LYS 20 H 0.09 0.58 0.23 -0.55 8.42 8.76 1dvhA4 LYS 20 HA 0.04 0.13 0.75 -0.75 4.32 4.49 1dvhA4 LYS 20 HB2 0.03 0.09 -0.22 -0.04 1.87 1.73 1dvhA4 LYS 20 HB3 0.02 0.01 -0.12 -0.04 1.79 1.66 1dvhA4 LYS 20 HG2 0.03 0.04 -0.07 -0.04 1.46 1.41 1dvhA4 LYS 20 HG3 0.04 -0.10 -0.04 -0.04 1.46 1.32 1dvhA4 LYS 20 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1dvhA4 LYS 20 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.54 1dvhA4 LYS 20 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1dvhA4 LYS 20 HE3 0.00 0.04 -0.09 -0.04 2.99 2.90 1dvhA4 ALA 21 H 0.03 0.16 0.06 -0.55 8.40 8.10 1dvhA4 ALA 21 HA 0.05 0.16 0.36 -0.75 4.34 4.16 1dvhA4 ALA 21 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1dvhA4 ALA 22 H -0.01 0.33 0.11 -0.55 8.40 8.28 1dvhA4 ALA 22 HA -0.13 0.24 0.21 -0.75 4.34 3.91 1dvhA4 ALA 22 HB3 -0.49 -0.01 -0.08 -0.04 1.41 0.79 1dvhA4 MET 23 H -0.09 0.23 0.12 -0.55 8.47 8.18 1dvhA4 MET 23 HA -0.04 0.10 0.37 -0.75 4.52 4.19 1dvhA4 MET 23 HB2 -0.07 -0.14 -0.00 -0.04 2.15 1.90 1dvhA4 MET 23 HB3 -0.05 0.06 -0.00 -0.04 2.03 2.00 1dvhA4 MET 23 HG2 -0.09 -0.03 0.09 -0.04 2.63 2.56 1dvhA4 MET 23 HG3 -0.06 0.01 0.02 -0.04 2.56 2.48 1dvhA4 MET 23 HE3 -0.04 0.01 0.02 -0.04 2.10 2.06 1dvhA4 GLY 24 H -0.04 0.02 0.12 -0.55 8.43 7.97 1dvhA4 GLY 24 HA2 -0.02 0.05 0.42 -0.51 4.01 3.95 1dvhA4 GLY 24 HA3 -0.02 -0.14 0.29 -0.51 4.01 3.64 1dvhA4 SER 25 H -0.01 0.45 -0.19 -0.55 8.46 8.15 1dvhA4 SER 25 HA 0.00 0.20 0.05 -0.75 4.49 3.99 1dvhA4 SER 25 HB2 0.01 -0.05 0.18 -0.04 3.95 4.05 1dvhA4 SER 25 HB3 0.01 -0.05 0.15 -0.04 3.93 4.01 1dvhA4 ALA 26 H 0.00 0.40 -0.28 -0.55 8.40 7.97 1dvhA4 ALA 26 HA 0.07 -0.03 0.29 -0.75 4.34 3.91 1dvhA4 ALA 26 HB3 0.10 -0.03 0.02 -0.04 1.41 1.46 1dvhA4 LYS 27 H 0.10 0.02 0.10 -0.55 8.42 8.09 1dvhA4 LYS 27 HA 0.06 0.13 0.49 -0.75 4.32 4.24 1dvhA4 LYS 27 HB2 0.09 -0.08 0.09 -0.04 1.87 1.93 1dvhA4 LYS 27 HB3 0.06 0.10 -0.01 -0.04 1.79 1.89 1dvhA4 LYS 27 HG2 0.06 0.00 0.02 -0.04 1.46 1.51 1dvhA4 LYS 27 HG3 0.05 0.06 0.04 -0.04 1.46 1.57 1dvhA4 LYS 27 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 1dvhA4 LYS 27 HD3 0.07 -0.00 0.04 -0.04 1.68 1.75 1dvhA4 LYS 27 HE2 0.14 -0.06 0.08 -0.04 2.99 3.11 1dvhA4 LYS 27 HE3 0.14 0.05 0.03 -0.04 2.99 3.16 1dvhA4 PRO 28 HA 0.10 0.00 0.08 -0.51 4.44 4.11 1dvhA4 PRO 28 HB2 0.04 0.10 -0.00 -0.04 2.28 2.37 1dvhA4 PRO 28 HB3 0.05 0.09 0.02 -0.04 2.02 2.14 1dvhA4 PRO 28 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 1dvhA4 PRO 28 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1dvhA4 PRO 28 HD2 0.04 0.01 0.18 -0.04 3.68 3.88 1dvhA4 PRO 28 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 1dvhA4 VAL 29 H 0.17 0.13 0.13 -0.55 8.24 8.12 1dvhA4 VAL 29 HA 0.06 -0.02 0.38 -0.75 4.13 3.79 1dvhA4 VAL 29 HB 0.16 0.12 0.24 -0.04 2.12 2.61 1dvhA4 VAL 29 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.76 1dvhA4 VAL 29 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 1dvhA4 LYS 30 H 0.06 0.53 -0.03 -0.55 8.42 8.43 1dvhA4 LYS 30 HA -0.03 -0.04 0.42 -0.75 4.32 3.91 1dvhA4 LYS 30 HB2 0.03 -0.05 -0.18 -0.04 1.87 1.62 1dvhA4 LYS 30 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 1dvhA4 LYS 30 HG2 0.00 0.04 -0.20 -0.04 1.46 1.26 1dvhA4 LYS 30 HG3 -0.02 -0.15 -0.16 -0.04 1.46 1.09 1dvhA4 LYS 30 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1dvhA4 LYS 30 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 1dvhA4 LYS 30 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1dvhA4 LYS 30 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1dvhA4 GLY 31 H -0.05 0.14 0.27 -0.55 8.43 8.24 1dvhA4 GLY 31 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 1dvhA4 GLY 31 HA3 -0.02 0.11 0.48 -0.51 4.01 4.07 1dvhA4 GLN 32 H -0.02 0.53 0.08 -0.55 8.47 8.51 1dvhA4 GLN 32 HA -0.00 0.11 0.40 -0.75 4.36 4.11 1dvhA4 GLN 32 HB2 -0.01 0.10 0.18 -0.04 2.15 2.37 1dvhA4 GLN 32 HB3 -0.01 -0.14 -0.03 -0.04 2.02 1.80 1dvhA4 GLN 32 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.26 1dvhA4 GLN 32 HG3 0.03 0.38 -0.12 -0.04 2.39 2.64 1dvhA4 GLN 32 HE21 0.14 -0.15 -0.06 -0.04 6.97 6.86 1dvhA4 GLN 32 HE22 0.09 0.43 -0.34 -0.04 7.69 7.83 1dvhA4 GLY 33 H -0.03 0.01 -0.20 -0.55 8.43 7.66 1dvhA4 GLY 33 HA2 -0.03 0.08 0.29 -0.51 4.01 3.85 1dvhA4 GLY 33 HA3 -0.02 0.18 0.69 -0.51 4.01 4.36 1dvhA4 ALA 34 H -0.03 0.27 0.14 -0.55 8.40 8.22 1dvhA4 ALA 34 HA -0.02 0.11 0.24 -0.75 4.34 3.92 1dvhA4 ALA 34 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 1dvhA4 GLU 35 H -0.01 0.12 -0.20 -0.55 8.60 7.97 1dvhA4 GLU 35 HA 0.06 0.07 0.39 -0.75 4.29 4.06 1dvhA4 GLU 35 HB2 -0.01 0.01 0.07 -0.04 2.09 2.13 1dvhA4 GLU 35 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1dvhA4 GLU 35 HG2 0.03 0.02 -0.14 -0.04 2.34 2.21 1dvhA4 GLU 35 HG3 0.03 -0.00 0.04 -0.04 2.34 2.36 1dvhA4 GLU 36 H -0.00 0.13 -0.30 -0.55 8.60 7.88 1dvhA4 GLU 36 HA -0.04 0.04 0.36 -0.75 4.29 3.89 1dvhA4 GLU 36 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.02 1dvhA4 GLU 36 HB3 -0.03 -0.05 -0.14 -0.04 1.99 1.73 1dvhA4 GLU 36 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.23 1dvhA4 GLU 36 HG3 -0.02 0.25 0.02 -0.04 2.34 2.54 1dvhA4 LEU 37 H -0.01 0.70 -0.06 -0.55 8.37 8.45 1dvhA4 LEU 37 HA -0.02 0.01 0.29 -0.75 4.35 3.88 1dvhA4 LEU 37 HB2 -0.01 0.05 0.04 -0.04 1.64 1.67 1dvhA4 LEU 37 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1dvhA4 LEU 37 HG -0.03 0.00 -0.06 -0.04 1.64 1.51 1dvhA4 LEU 37 HD13 -0.08 -0.03 -0.24 -0.04 0.93 0.54 1dvhA4 LEU 37 HD23 -0.05 0.03 0.00 -0.04 0.89 0.84 1dvhA4 TYR 38 H 0.11 0.66 -0.29 -0.55 8.29 8.21 1dvhA4 TYR 38 HA -0.01 -0.00 0.39 -0.75 4.56 4.18 1dvhA4 TYR 38 HB2 -0.03 -0.01 0.07 -0.04 3.06 3.06 1dvhA4 TYR 38 HB3 -0.03 0.12 0.17 -0.04 2.98 3.19 1dvhA4 TYR 38 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.98 1dvhA4 TYR 38 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 1dvhA4 LYS 39 H 0.00 0.69 0.00 -0.55 8.42 8.56 1dvhA4 LYS 39 HA -0.30 -0.03 0.41 -0.75 4.32 3.65 1dvhA4 LYS 39 HB2 -0.01 0.05 0.17 -0.04 1.87 2.03 1dvhA4 LYS 39 HB3 -0.13 0.09 0.15 -0.04 1.79 1.87 1dvhA4 LYS 39 HG2 -0.15 -0.06 0.06 -0.04 1.46 1.28 1dvhA4 LYS 39 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1dvhA4 LYS 39 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 1dvhA4 LYS 39 HD3 -0.12 -0.00 -0.02 -0.04 1.68 1.49 1dvhA4 LYS 39 HE2 -0.31 -0.01 -0.07 -0.04 2.99 2.56 1dvhA4 LYS 39 HE3 -0.35 0.07 -0.29 -0.04 2.99 2.39 1dvhA4 LYS 40 H -0.19 0.67 -0.24 -0.55 8.42 8.11 1dvhA4 LYS 40 HA -0.66 0.00 0.38 -0.75 4.32 3.29 1dvhA4 LYS 40 HB2 -0.09 0.11 0.11 -0.04 1.87 1.95 1dvhA4 LYS 40 HB3 -0.08 -0.06 -0.05 -0.04 1.79 1.56 1dvhA4 LYS 40 HG2 -0.30 0.06 -0.04 -0.04 1.46 1.14 1dvhA4 LYS 40 HG3 -0.13 -0.06 -0.19 -0.04 1.46 1.04 1dvhA4 LYS 40 HD2 -0.26 -0.03 -0.04 -0.04 1.69 1.32 1dvhA4 LYS 40 HD3 -1.48 -0.02 -0.02 -0.04 1.68 0.12 1dvhA4 LYS 40 HE2 -0.10 0.01 -0.05 -0.04 2.99 2.81 1dvhA4 LYS 40 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.80 1dvhA4 MET 41 H -0.07 0.72 -0.01 -0.55 8.47 8.56 1dvhA4 MET 41 HA 0.24 -0.02 0.35 -0.75 4.52 4.33 1dvhA4 MET 41 HB2 -0.01 0.21 0.18 -0.04 2.15 2.49 1dvhA4 MET 41 HB3 0.01 -0.04 -0.09 -0.04 2.03 1.87 1dvhA4 MET 41 HG2 0.18 -0.01 -0.01 -0.04 2.63 2.74 1dvhA4 MET 41 HG3 0.16 -0.02 -0.02 -0.04 2.56 2.64 1dvhA4 MET 41 HE3 0.04 -0.02 -0.10 -0.04 2.10 1.98 1dvhA4 LYS 42 H -0.33 0.77 -0.14 -0.55 8.42 8.16 1dvhA4 LYS 42 HA -0.12 -0.02 0.39 -0.75 4.32 3.82 1dvhA4 LYS 42 HB2 -0.75 0.07 0.08 -0.04 1.87 1.22 1dvhA4 LYS 42 HB3 -0.31 0.13 0.13 -0.04 1.79 1.70 1dvhA4 LYS 42 HG2 -0.13 -0.01 -0.02 -0.04 1.46 1.26 1dvhA4 LYS 42 HG3 -0.09 -0.02 -0.06 -0.04 1.46 1.25 1dvhA4 LYS 42 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 1dvhA4 LYS 42 HD3 -0.15 -0.02 0.00 -0.04 1.68 1.47 1dvhA4 LYS 42 HE2 0.08 0.01 -0.00 -0.04 2.99 3.04 1dvhA4 LYS 42 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 1dvhA4 GLY 43 H -0.17 0.65 -0.24 -0.55 8.43 8.12 1dvhA4 GLY 43 HA2 -0.03 -0.05 0.22 -0.51 4.01 3.63 1dvhA4 GLY 43 HA3 -0.08 0.10 0.18 -0.51 4.01 3.70 1dvhA4 TYR 44 H 0.09 0.54 -0.15 -0.55 8.29 8.23 1dvhA4 TYR 44 HA 0.07 0.04 0.44 -0.75 4.56 4.36 1dvhA4 TYR 44 HB2 0.08 0.09 0.05 -0.04 3.06 3.24 1dvhA4 TYR 44 HB3 0.05 -0.05 -0.13 -0.04 2.98 2.81 1dvhA4 TYR 44 HD2 0.08 0.06 -0.13 -0.04 7.15 7.11 1dvhA4 TYR 44 HE2 0.02 -0.11 -0.18 -0.04 6.85 6.54 1dvhA4 ALA 45 H 0.12 0.69 -0.12 -0.55 8.40 8.55 1dvhA4 ALA 45 HA 0.07 -0.01 0.28 -0.75 4.34 3.93 1dvhA4 ALA 45 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 1dvhA4 ASP 46 H 0.03 0.63 -0.03 -0.55 8.40 8.48 1dvhA4 ASP 46 HA 0.03 0.09 0.64 -0.75 4.63 4.63 1dvhA4 ASP 46 HB2 0.02 -0.04 0.08 -0.04 2.71 2.72 1dvhA4 ASP 46 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 1dvhA4 GLY 47 H 0.07 0.33 -0.28 -0.55 8.43 8.00 1dvhA4 GLY 47 HA2 0.08 0.03 0.37 -0.51 4.01 3.98 1dvhA4 GLY 47 HA3 0.04 0.05 0.60 -0.51 4.01 4.19 1dvhA4 SER 48 H 0.03 0.25 0.02 -0.55 8.46 8.22 1dvhA4 SER 48 HA 0.02 0.14 0.67 -0.75 4.49 4.57 1dvhA4 SER 48 HB2 0.01 0.02 -0.04 -0.04 3.95 3.91 1dvhA4 SER 48 HB3 0.01 -0.03 0.10 -0.04 3.93 3.96 1dvhA4 TYR 49 H 0.02 0.44 -0.41 -0.55 8.29 7.80 1dvhA4 TYR 49 HA -0.10 0.05 0.43 -0.75 4.56 4.18 1dvhA4 TYR 49 HB2 -0.19 0.14 -0.11 -0.04 3.06 2.86 1dvhA4 TYR 49 HB3 -0.36 -0.10 -0.35 -0.04 2.98 2.12 1dvhA4 TYR 49 HD2 -0.76 0.04 -0.00 -0.04 7.15 6.39 1dvhA4 TYR 49 HE2 -0.26 -0.06 -0.02 -0.04 6.85 6.47 1dvhA4 GLY 50 H -1.21 0.26 0.15 -0.55 8.43 7.09 1dvhA4 GLY 50 HA2 -0.13 0.11 0.61 -0.51 4.01 4.08 1dvhA4 GLY 50 HA3 -0.21 0.06 0.28 -0.51 4.01 3.63 1dvhA4 GLY 51 H -0.05 0.40 0.25 -0.55 8.43 8.48 1dvhA4 GLY 51 HA2 -0.03 0.15 0.39 -0.51 4.01 4.00 1dvhA4 GLY 51 HA3 0.05 0.06 0.29 -0.51 4.01 3.89 1dvhA4 GLU 52 H 0.02 0.23 0.08 -0.55 8.60 8.38 1dvhA4 GLU 52 HA -0.01 0.13 0.38 -0.75 4.29 4.03 1dvhA4 GLU 52 HB2 0.00 -0.11 0.06 -0.04 2.09 2.01 1dvhA4 GLU 52 HB3 -0.01 0.08 0.03 -0.04 1.99 2.06 1dvhA4 GLU 52 HG2 0.00 0.05 0.03 -0.04 2.34 2.39 1dvhA4 GLU 52 HG3 0.02 -0.06 0.05 -0.04 2.34 2.30 1dvhA4 ARG 53 H -0.01 0.08 -0.24 -0.55 8.46 7.73 1dvhA4 ARG 53 HA -0.04 0.24 0.80 -0.75 4.34 4.58 1dvhA4 ARG 53 HB2 -0.06 0.02 0.06 -0.04 1.90 1.87 1dvhA4 ARG 53 HB3 -0.06 -0.02 0.16 -0.04 1.80 1.84 1dvhA4 ARG 53 HG2 -0.03 -0.07 -0.07 -0.04 1.67 1.46 1dvhA4 ARG 53 HG3 -0.05 -0.03 -0.01 -0.04 1.67 1.54 1dvhA4 ARG 53 HD2 -0.03 0.05 -0.05 -0.04 3.22 3.15 1dvhA4 ARG 53 HD3 -0.04 0.01 0.00 -0.04 3.22 3.15 1dvhA4 LYS 54 H -0.02 0.63 -0.29 -0.55 8.42 8.19 1dvhA4 LYS 54 HA -0.10 0.01 0.21 -0.75 4.32 3.69 1dvhA4 LYS 54 HB2 0.15 0.16 0.12 -0.04 1.87 2.26 1dvhA4 LYS 54 HB3 0.05 -0.25 0.26 -0.04 1.79 1.81 1dvhA4 LYS 54 HG2 0.01 0.03 -0.12 -0.04 1.46 1.33 1dvhA4 LYS 54 HG3 0.00 0.08 0.04 -0.04 1.46 1.55 1dvhA4 LYS 54 HD2 -0.01 0.21 0.11 -0.04 1.69 1.95 1dvhA4 LYS 54 HD3 -0.02 -0.23 0.05 -0.04 1.68 1.44 1dvhA4 LYS 54 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1dvhA4 LYS 54 HE3 -0.01 0.05 0.04 -0.04 2.99 3.02 1dvhA4 ALA 55 H -0.03 0.11 -0.27 -0.55 8.40 7.66 1dvhA4 ALA 55 HA -0.02 0.14 0.45 -0.75 4.34 4.15 1dvhA4 ALA 55 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1dvhA4 MET 56 H -0.06 0.10 -0.09 -0.55 8.47 7.86 1dvhA4 MET 56 HA -0.06 0.07 0.37 -0.75 4.52 4.15 1dvhA4 MET 56 HB2 -0.06 -0.04 0.13 -0.04 2.15 2.14 1dvhA4 MET 56 HB3 -0.08 0.03 0.08 -0.04 2.03 2.01 1dvhA4 MET 56 HG2 -0.05 0.02 0.04 -0.04 2.63 2.60 1dvhA4 MET 56 HG3 -0.05 -0.01 0.01 -0.04 2.56 2.46 1dvhA4 MET 56 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 1dvhA4 MET 57 H -0.18 0.51 -0.22 -0.55 8.47 8.04 1dvhA4 MET 57 HA -0.18 0.00 0.30 -0.75 4.52 3.89 1dvhA4 MET 57 HB2 -0.57 0.02 0.01 -0.04 2.15 1.57 1dvhA4 MET 57 HB3 -1.24 0.04 -0.07 -0.04 2.03 0.72 1dvhA4 MET 57 HG2 -0.19 -0.05 -0.10 -0.04 2.63 2.25 1dvhA4 MET 57 HG3 -0.47 -0.04 -0.14 -0.04 2.56 1.88 1dvhA4 MET 57 HE3 -0.07 0.02 -0.12 -0.04 2.10 1.88 1dvhA4 THR 58 H -0.16 0.74 0.02 -0.55 8.28 8.33 1dvhA4 THR 58 HA 0.02 0.01 0.32 -0.75 4.39 3.99 1dvhA4 THR 58 HB -0.01 0.04 0.21 -0.04 4.32 4.52 1dvhA4 THR 58 HG23 0.03 0.05 -0.00 -0.04 1.22 1.26 1dvhA4 ASN 59 H -0.06 0.61 -0.19 -0.55 8.53 8.35 1dvhA4 ASN 59 HA -0.05 -0.01 0.41 -0.75 4.76 4.36 1dvhA4 ASN 59 HB2 -0.04 -0.08 0.09 -0.04 2.88 2.81 1dvhA4 ASN 59 HB3 -0.05 0.10 0.20 -0.04 2.79 3.00 1dvhA4 ASN 59 HD21 -0.05 -0.10 -0.09 -0.04 7.03 6.75 1dvhA4 ASN 59 HD22 -0.06 0.43 0.11 -0.04 7.74 8.18 1dvhA4 ALA 60 H -0.09 0.51 -0.15 -0.55 8.40 8.13 1dvhA4 ALA 60 HA -0.13 0.02 0.51 -0.75 4.34 3.98 1dvhA4 ALA 60 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1dvhA4 VAL 61 H -0.07 0.53 -0.07 -0.55 8.24 8.08 1dvhA4 VAL 61 HA -0.05 -0.00 0.54 -0.75 4.13 3.87 1dvhA4 VAL 61 HB 0.03 0.12 0.03 -0.04 2.12 2.26 1dvhA4 VAL 61 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 1dvhA4 VAL 61 HG23 0.10 -0.03 -0.09 -0.04 0.95 0.89 1dvhA4 LYS 62 H -0.05 0.73 0.07 -0.55 8.42 8.62 1dvhA4 LYS 62 HA 0.01 0.06 0.38 -0.75 4.32 4.02 1dvhA4 LYS 62 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.84 1dvhA4 LYS 62 HB3 -0.01 0.08 0.14 -0.04 1.79 1.96 1dvhA4 LYS 62 HG2 -0.07 0.19 0.08 -0.04 1.46 1.62 1dvhA4 LYS 62 HG3 -0.05 -0.06 -0.14 -0.04 1.46 1.17 1dvhA4 LYS 62 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1dvhA4 LYS 62 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.61 1dvhA4 LYS 62 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1dvhA4 LYS 62 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1dvhA4 LYS 63 H -0.19 0.19 -0.53 -0.55 8.42 7.33 1dvhA4 LYS 63 HA -0.03 0.05 0.49 -0.75 4.32 4.07 1dvhA4 LYS 63 HB2 -0.09 -0.08 0.09 -0.04 1.87 1.75 1dvhA4 LYS 63 HB3 -0.12 -0.02 0.05 -0.04 1.79 1.66 1dvhA4 LYS 63 HG2 -0.36 0.12 -0.07 -0.04 1.46 1.11 1dvhA4 LYS 63 HG3 -0.99 0.03 -0.13 -0.04 1.46 0.33 1dvhA4 LYS 63 HD2 -0.21 -0.09 -0.03 -0.04 1.69 1.32 1dvhA4 LYS 63 HD3 -0.16 -0.06 0.02 -0.04 1.68 1.44 1dvhA4 LYS 63 HE2 -0.26 0.01 0.09 -0.04 2.99 2.79 1dvhA4 LYS 63 HE3 -0.82 0.11 0.06 -0.04 2.99 2.29 1dvhA4 TYR 64 H 0.01 0.76 -0.25 -0.55 8.29 8.26 1dvhA4 TYR 64 HA 0.03 0.01 0.82 -0.75 4.56 4.67 1dvhA4 TYR 64 HB2 0.05 0.13 0.06 -0.04 3.06 3.26 1dvhA4 TYR 64 HB3 0.05 -0.17 -0.05 -0.04 2.98 2.77 1dvhA4 TYR 64 HD2 0.05 0.03 -0.14 -0.04 7.15 7.05 1dvhA4 TYR 64 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.76 1dvhA4 SER 65 H 0.15 0.06 0.18 -0.55 8.46 8.30 1dvhA4 SER 65 HA 0.09 0.26 0.70 -0.75 4.49 4.78 1dvhA4 SER 65 HB2 0.06 -0.03 0.12 -0.04 3.95 4.06 1dvhA4 SER 65 HB3 0.07 0.17 0.02 -0.04 3.93 4.15 1dvhA4 ASP 66 H 0.08 0.24 0.14 -0.55 8.40 8.32 1dvhA4 ASP 66 HA 0.17 0.08 0.31 -0.75 4.63 4.43 1dvhA4 ASP 66 HB2 0.09 0.08 0.15 -0.04 2.71 3.00 1dvhA4 ASP 66 HB3 0.07 -0.03 0.12 -0.04 2.70 2.81 1dvhA4 GLU 67 H 0.05 0.10 -0.19 -0.55 8.60 8.02 1dvhA4 GLU 67 HA 0.02 0.06 0.47 -0.75 4.29 4.10 1dvhA4 GLU 67 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1dvhA4 GLU 67 HB3 0.02 0.00 0.08 -0.04 1.99 2.06 1dvhA4 GLU 67 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1dvhA4 GLU 67 HG3 -0.00 0.11 -0.15 -0.04 2.34 2.25 1dvhA4 GLU 68 H 0.04 0.13 -0.04 -0.55 8.60 8.17 1dvhA4 GLU 68 HA -0.07 0.15 0.45 -0.75 4.29 4.08 1dvhA4 GLU 68 HB2 0.04 -0.01 0.19 -0.04 2.09 2.27 1dvhA4 GLU 68 HB3 -0.23 0.05 0.07 -0.04 1.99 1.84 1dvhA4 GLU 68 HG2 0.04 -0.13 0.13 -0.04 2.34 2.34 1dvhA4 GLU 68 HG3 0.04 0.08 0.12 -0.04 2.34 2.54 1dvhA4 LEU 69 H 0.09 0.62 -0.22 -0.55 8.37 8.31 1dvhA4 LEU 69 HA 0.09 0.03 0.31 -0.75 4.35 4.03 1dvhA4 LEU 69 HB2 0.18 0.08 -0.02 -0.04 1.64 1.84 1dvhA4 LEU 69 HB3 0.10 -0.03 -0.10 -0.04 1.64 1.56 1dvhA4 LEU 69 HG 0.14 0.05 -0.52 -0.04 1.64 1.27 1dvhA4 LEU 69 HD13 0.05 0.00 -0.25 -0.04 0.93 0.69 1dvhA4 LEU 69 HD23 0.19 0.03 -0.14 -0.04 0.89 0.93 1dvhA4 LYS 70 H 0.14 0.67 -0.10 -0.55 8.42 8.58 1dvhA4 LYS 70 HA 0.12 -0.04 0.41 -0.75 4.32 4.07 1dvhA4 LYS 70 HB2 -0.03 0.08 0.16 -0.04 1.87 2.04 1dvhA4 LYS 70 HB3 -0.01 0.12 0.22 -0.04 1.79 2.08 1dvhA4 LYS 70 HG2 -0.07 -0.04 -0.11 -0.04 1.46 1.20 1dvhA4 LYS 70 HG3 -0.24 -0.04 0.03 -0.04 1.46 1.17 1dvhA4 LYS 70 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.60 1dvhA4 LYS 70 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1dvhA4 LYS 70 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1dvhA4 LYS 70 HE3 -0.26 -0.01 -0.02 -0.04 2.99 2.66 1dvhA4 ALA 71 H 0.00 0.70 -0.10 -0.55 8.40 8.47 1dvhA4 ALA 71 HA -0.01 -0.04 0.44 -0.75 4.34 3.98 1dvhA4 ALA 71 HB3 -0.03 -0.02 0.20 -0.04 1.41 1.52 1dvhA4 LEU 72 H -0.02 0.74 -0.11 -0.55 8.37 8.44 1dvhA4 LEU 72 HA -0.01 -0.09 0.46 -0.75 4.35 3.97 1dvhA4 LEU 72 HB2 0.00 0.17 0.20 -0.04 1.64 1.97 1dvhA4 LEU 72 HB3 -0.03 -0.06 -0.08 -0.04 1.64 1.43 1dvhA4 LEU 72 HG -0.16 0.05 0.03 -0.04 1.64 1.52 1dvhA4 LEU 72 HD13 -0.13 0.00 -0.16 -0.04 0.93 0.61 1dvhA4 LEU 72 HD23 0.13 -0.06 -0.14 -0.04 0.89 0.78 1dvhA4 ALA 73 H 0.02 0.75 -0.08 -0.55 8.40 8.55 1dvhA4 ALA 73 HA -0.08 -0.04 0.33 -0.75 4.34 3.80 1dvhA4 ALA 73 HB3 0.06 0.03 0.03 -0.04 1.41 1.50 1dvhA4 ASP 74 H -0.01 0.66 -0.16 -0.55 8.40 8.34 1dvhA4 ASP 74 HA -0.04 -0.06 0.42 -0.75 4.63 4.20 1dvhA4 ASP 74 HB2 -0.02 0.00 0.12 -0.04 2.71 2.77 1dvhA4 ASP 74 HB3 0.01 0.13 0.22 -0.04 2.70 3.02 1dvhA4 TYR 75 H 0.06 0.56 -0.09 -0.55 8.29 8.27 1dvhA4 TYR 75 HA -0.05 0.00 0.30 -0.75 4.56 4.07 1dvhA4 TYR 75 HB2 -0.05 -0.21 0.00 -0.04 3.06 2.77 1dvhA4 TYR 75 HB3 -0.12 0.15 0.06 -0.04 2.98 3.03 1dvhA4 TYR 75 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.98 1dvhA4 TYR 75 HE2 0.09 0.06 -0.03 -0.04 6.85 6.93 1dvhA4 MET 76 H -0.20 0.74 0.03 -0.55 8.47 8.49 1dvhA4 MET 76 HA -0.34 0.05 0.36 -0.75 4.52 3.83 1dvhA4 MET 76 HB2 -0.26 0.06 0.12 -0.04 2.15 2.03 1dvhA4 MET 76 HB3 -0.23 -0.06 -0.05 -0.04 2.03 1.65 1dvhA4 MET 76 HG2 -0.81 0.02 0.03 -0.04 2.63 1.82 1dvhA4 MET 76 HG3 -1.10 0.05 0.02 -0.04 2.56 1.49 1dvhA4 MET 76 HE3 -0.20 0.01 -0.25 -0.04 2.10 1.61 1dvhA4 SER 77 H -0.15 0.74 -0.27 -0.55 8.46 8.24 1dvhA4 SER 77 HA -0.09 -0.15 0.43 -0.75 4.49 3.92 1dvhA4 SER 77 HB2 -0.07 0.05 0.13 -0.04 3.95 4.02 1dvhA4 SER 77 HB3 -0.08 0.21 0.11 -0.04 3.93 4.14 1dvhA4 LYS 78 H -0.27 0.64 -0.55 -0.55 8.42 7.68 1dvhA4 LYS 78 HA -0.11 0.09 0.78 -0.75 4.32 4.32 1dvhA4 LYS 78 HB2 -0.30 0.14 0.11 -0.04 1.87 1.78 1dvhA4 LYS 78 HB3 -0.12 -0.07 0.15 -0.04 1.79 1.70 1dvhA4 LYS 78 HG2 -0.06 -0.05 0.00 -0.04 1.46 1.31 1dvhA4 LYS 78 HG3 -0.10 0.03 -0.20 -0.04 1.46 1.15 1dvhA4 LYS 78 HD2 -0.03 -0.08 -0.07 -0.04 1.69 1.48 1dvhA4 LYS 78 HD3 -0.04 0.01 -0.17 -0.04 1.68 1.43 1dvhA4 LYS 78 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1dvhA4 LYS 78 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1dvhA4 LEU 79 H -0.21 0.49 -0.13 -0.55 8.37 7.97 1dvhA4 LEU 79 HA -0.14 0.06 0.28 -0.75 4.35 3.79 1dvhA4 LEU 79 HB2 -0.09 0.09 0.11 -0.04 1.64 1.70 1dvhA4 LEU 79 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 1dvhA4 LEU 79 HG 0.02 -0.20 -0.36 -0.04 1.64 1.05 1dvhA4 LEU 79 HD13 -0.30 0.07 -0.10 -0.04 0.93 0.56 1dvhA4 LEU 79 HD23 0.02 0.08 -0.07 -0.04 0.89 0.88