============================================================================= 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 4.182 -2.312 -2.125 -99.200 -91.000 HIS 14 0.900 4.233 3.717 -1.858 -99.200 -91.000 TYR 38 0.840 -6.581 -5.850 6.825 -99.200 -91.000 TYR 44 0.840 -5.003 5.011 1.504 -99.200 -91.000 TYR 49 0.840 -6.284 6.308 5.410 -99.200 -91.000 TYR 64 0.840 -4.466 -5.029 -5.681 -99.200 -91.000 TYR 75 0.840 7.256 -7.466 -0.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvhA36 ALA 1 HA -0.02 -0.06 0.11 -0.75 4.34 3.61 1dvhA36 ALA 1 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.43 1dvhA36 ASP 2 H -0.02 0.07 0.08 -0.55 8.40 7.99 1dvhA36 ASP 2 HA -0.05 -0.20 0.53 -0.75 4.63 4.15 1dvhA36 ASP 2 HB2 -0.03 0.05 0.11 -0.04 2.71 2.80 1dvhA36 ASP 2 HB3 -0.02 0.07 0.10 -0.04 2.70 2.81 1dvhA36 GLY 3 H -0.04 -0.15 0.09 -0.55 8.43 7.79 1dvhA36 GLY 3 HA2 0.07 -0.03 0.13 -0.51 4.01 3.66 1dvhA36 GLY 3 HA3 0.06 0.23 0.61 -0.51 4.01 4.39 1dvhA36 ALA 4 H -0.12 -0.16 0.05 -0.55 8.40 7.62 1dvhA36 ALA 4 HA -1.35 0.03 0.32 -0.75 4.34 2.57 1dvhA36 ALA 4 HB3 -0.41 0.11 0.16 -0.04 1.41 1.23 1dvhA36 ALA 5 H -0.11 0.45 -0.06 -0.55 8.40 8.13 1dvhA36 ALA 5 HA -0.08 0.16 0.33 -0.75 4.34 3.99 1dvhA36 ALA 5 HB3 -0.05 0.02 -0.09 -0.04 1.41 1.25 1dvhA36 LEU 6 H -0.07 -0.12 0.00 -0.55 8.37 7.63 1dvhA36 LEU 6 HA -0.03 0.21 0.52 -0.75 4.35 4.29 1dvhA36 LEU 6 HB2 -0.16 -0.15 0.16 -0.04 1.64 1.45 1dvhA36 LEU 6 HB3 -0.36 0.10 0.02 -0.04 1.64 1.36 1dvhA36 LEU 6 HG -0.13 -0.08 0.04 -0.04 1.64 1.43 1dvhA36 LEU 6 HD13 -0.63 0.02 0.04 -0.04 0.93 0.32 1dvhA36 LEU 6 HD23 -0.03 0.05 -0.00 -0.04 0.89 0.87 1dvhA36 TYR 7 H 0.07 -0.08 -0.24 -0.55 8.29 7.49 1dvhA36 TYR 7 HA 0.03 0.05 0.27 -0.75 4.56 4.15 1dvhA36 TYR 7 HB2 0.04 -0.14 0.12 -0.04 3.06 3.04 1dvhA36 TYR 7 HB3 -0.05 0.18 0.02 -0.04 2.98 3.09 1dvhA36 TYR 7 HD2 0.18 0.03 -0.03 -0.04 7.15 7.29 1dvhA36 TYR 7 HE2 0.00 0.05 -0.05 -0.04 6.85 6.80 1dvhA36 LYS 8 H -0.05 0.32 -0.62 -0.55 8.42 7.52 1dvhA36 LYS 8 HA -0.08 0.02 0.39 -0.75 4.32 3.89 1dvhA36 LYS 8 HB2 -0.03 0.15 0.10 -0.04 1.87 2.04 1dvhA36 LYS 8 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 1dvhA36 LYS 8 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.36 1dvhA36 LYS 8 HG3 -0.08 0.18 0.10 -0.04 1.46 1.62 1dvhA36 LYS 8 HD2 -0.04 0.10 0.11 -0.04 1.69 1.82 1dvhA36 LYS 8 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.59 1dvhA36 LYS 8 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1dvhA36 LYS 8 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 1dvhA36 SER 9 H -0.02 0.50 -0.16 -0.55 8.46 8.24 1dvhA36 SER 9 HA -0.02 0.06 0.40 -0.75 4.49 4.18 1dvhA36 SER 9 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 1dvhA36 SER 9 HB3 0.05 -0.00 0.12 -0.04 3.93 4.05 1dvhA36 CYS 10 H -0.23 0.49 -0.42 -0.55 8.50 7.79 1dvhA36 CYS 10 HA -0.02 0.09 0.64 -0.75 4.58 4.54 1dvhA36 CYS 10 HB2 -1.35 0.11 0.09 -0.04 2.97 1.78 1dvhA36 CYS 10 HB3 -0.12 -0.05 0.04 -0.04 2.97 2.80 1dvhA36 ILE 11 H -0.32 0.53 0.07 -0.55 8.25 7.98 1dvhA36 ILE 11 HA -0.06 0.07 0.22 -0.75 4.18 3.67 1dvhA36 ILE 11 HB -0.13 0.13 0.16 -0.04 1.89 2.02 1dvhA36 ILE 11 HG12 0.01 0.00 0.00 -0.04 1.49 1.47 1dvhA36 ILE 11 HG13 0.03 0.01 -0.18 -0.04 1.21 1.02 1dvhA36 ILE 11 HG23 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1dvhA36 ILE 11 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1dvhA36 GLY 12 H -0.06 0.21 -0.66 -0.55 8.43 7.38 1dvhA36 GLY 12 HA2 -0.02 0.03 0.32 -0.51 4.01 3.82 1dvhA36 GLY 12 HA3 -0.03 0.08 0.19 -0.51 4.01 3.73 1dvhA36 CYS 13 H -0.04 0.38 -0.09 -0.55 8.50 8.20 1dvhA36 CYS 13 HA -0.08 0.14 0.71 -0.75 4.58 4.59 1dvhA36 CYS 13 HB2 -0.18 0.08 0.14 -0.04 2.97 2.97 1dvhA36 CYS 13 HB3 -0.30 -0.12 -0.05 -0.04 2.97 2.45 1dvhA36 HIS 14 H 0.05 0.53 0.08 -0.55 8.41 8.52 1dvhA36 HIS 14 HA 0.03 0.15 0.47 -0.75 4.63 4.53 1dvhA36 HIS 14 HB2 -0.00 0.05 -0.09 -0.04 3.26 3.17 1dvhA36 HIS 14 HB3 0.12 -0.07 0.05 -0.04 3.20 3.26 1dvhA36 HIS 14 HD2 -0.01 0.07 0.03 -0.04 6.97 7.01 1dvhA36 HIS 14 HE1 0.09 0.01 -0.04 -0.04 7.75 7.76 1dvhA36 GLY 15 H 0.04 0.51 -0.36 -0.55 8.43 8.07 1dvhA36 GLY 15 HA2 0.03 0.13 0.33 -0.51 4.01 3.98 1dvhA36 GLY 15 HA3 0.05 -0.03 0.58 -0.51 4.01 4.10 1dvhA36 ALA 16 H 0.03 0.17 0.12 -0.55 8.40 8.17 1dvhA36 ALA 16 HA 0.04 0.07 0.35 -0.75 4.34 4.05 1dvhA36 ALA 16 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1dvhA36 ASP 17 H 0.07 0.05 -0.18 -0.55 8.40 7.79 1dvhA36 ASP 17 HA 0.11 0.18 0.66 -0.75 4.63 4.83 1dvhA36 ASP 17 HB2 0.05 0.07 0.14 -0.04 2.71 2.93 1dvhA36 ASP 17 HB3 0.06 0.00 0.02 -0.04 2.70 2.74 1dvhA36 GLY 18 H 0.15 0.63 -0.50 -0.55 8.43 8.15 1dvhA36 GLY 18 HA2 0.21 0.06 0.15 -0.51 4.01 3.93 1dvhA36 GLY 18 HA3 0.17 -0.06 0.24 -0.51 4.01 3.86 1dvhA36 SER 19 H 0.09 -0.05 -0.26 -0.55 8.46 7.69 1dvhA36 SER 19 HA 0.06 0.13 0.62 -0.75 4.49 4.55 1dvhA36 SER 19 HB2 0.04 -0.01 -0.05 -0.04 3.95 3.89 1dvhA36 SER 19 HB3 0.05 0.08 -0.04 -0.04 3.93 3.97 1dvhA36 LYS 20 H 0.08 0.37 0.11 -0.55 8.42 8.42 1dvhA36 LYS 20 HA 0.03 0.02 0.41 -0.75 4.32 4.02 1dvhA36 LYS 20 HB2 0.02 0.04 -0.12 -0.04 1.87 1.77 1dvhA36 LYS 20 HB3 0.00 0.00 -0.12 -0.04 1.79 1.63 1dvhA36 LYS 20 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.40 1dvhA36 LYS 20 HG3 0.04 -0.12 -0.05 -0.04 1.46 1.29 1dvhA36 LYS 20 HD2 0.01 0.05 -0.30 -0.04 1.69 1.41 1dvhA36 LYS 20 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.60 1dvhA36 LYS 20 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1dvhA36 LYS 20 HE3 0.02 -0.16 0.02 -0.04 2.99 2.83 1dvhA36 ALA 21 H 0.02 0.14 0.09 -0.55 8.40 8.10 1dvhA36 ALA 21 HA 0.06 0.27 0.44 -0.75 4.34 4.35 1dvhA36 ALA 21 HB3 0.02 -0.01 0.02 -0.04 1.41 1.41 1dvhA36 ALA 22 H -0.02 0.50 0.02 -0.55 8.40 8.36 1dvhA36 ALA 22 HA -0.13 0.12 0.19 -0.75 4.34 3.76 1dvhA36 ALA 22 HB3 -0.48 0.00 -0.08 -0.04 1.41 0.81 1dvhA36 MET 23 H -0.08 0.20 0.12 -0.55 8.47 8.17 1dvhA36 MET 23 HA -0.04 0.10 0.40 -0.75 4.52 4.22 1dvhA36 MET 23 HB2 -0.07 -0.11 0.01 -0.04 2.15 1.94 1dvhA36 MET 23 HB3 -0.05 0.05 0.01 -0.04 2.03 2.00 1dvhA36 MET 23 HG2 -0.09 -0.06 0.07 -0.04 2.63 2.51 1dvhA36 MET 23 HG3 -0.07 0.03 0.02 -0.04 2.56 2.50 1dvhA36 MET 23 HE3 -0.05 0.01 0.03 -0.04 2.10 2.06 1dvhA36 GLY 24 H -0.05 0.09 0.16 -0.55 8.43 8.08 1dvhA36 GLY 24 HA2 -0.02 0.01 0.46 -0.51 4.01 3.95 1dvhA36 GLY 24 HA3 -0.02 -0.10 0.30 -0.51 4.01 3.68 1dvhA36 SER 25 H -0.02 0.45 -0.50 -0.55 8.46 7.84 1dvhA36 SER 25 HA 0.00 0.19 0.05 -0.75 4.49 3.98 1dvhA36 SER 25 HB2 0.01 0.00 0.37 -0.04 3.95 4.30 1dvhA36 SER 25 HB3 0.01 -0.05 0.12 -0.04 3.93 3.97 1dvhA36 ALA 26 H 0.01 0.28 -0.45 -0.55 8.40 7.69 1dvhA36 ALA 26 HA 0.07 0.01 0.25 -0.75 4.34 3.91 1dvhA36 ALA 26 HB3 0.11 -0.02 -0.05 -0.04 1.41 1.41 1dvhA36 LYS 27 H 0.08 0.05 0.06 -0.55 8.42 8.06 1dvhA36 LYS 27 HA 0.05 0.13 0.54 -0.75 4.32 4.29 1dvhA36 LYS 27 HB2 0.04 0.06 0.03 -0.04 1.87 1.96 1dvhA36 LYS 27 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 1dvhA36 LYS 27 HG2 0.09 -0.11 0.09 -0.04 1.46 1.49 1dvhA36 LYS 27 HG3 0.06 0.06 -0.06 -0.04 1.46 1.49 1dvhA36 LYS 27 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1dvhA36 LYS 27 HD3 0.06 0.00 -0.00 -0.04 1.68 1.70 1dvhA36 LYS 27 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 1dvhA36 LYS 27 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 1dvhA36 PRO 28 HA 0.11 -0.00 0.20 -0.51 4.44 4.24 1dvhA36 PRO 28 HB2 0.04 0.04 0.09 -0.04 2.28 2.41 1dvhA36 PRO 28 HB3 0.06 0.08 0.17 -0.04 2.02 2.28 1dvhA36 PRO 28 HG2 0.04 -0.03 0.10 -0.04 2.03 2.09 1dvhA36 PRO 28 HG3 0.05 0.16 0.06 -0.04 2.03 2.27 1dvhA36 PRO 28 HD2 0.04 0.02 0.17 -0.04 3.68 3.86 1dvhA36 PRO 28 HD3 0.05 0.26 0.29 -0.04 3.65 4.20 1dvhA36 VAL 29 H 0.13 0.10 0.13 -0.55 8.24 8.05 1dvhA36 VAL 29 HA 0.02 0.05 0.45 -0.75 4.13 3.90 1dvhA36 VAL 29 HB -0.08 -0.07 0.10 -0.04 2.12 2.04 1dvhA36 VAL 29 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 1dvhA36 VAL 29 HG23 -0.07 0.00 -0.03 -0.04 0.95 0.81 1dvhA36 LYS 30 H 0.05 0.48 -0.13 -0.55 8.42 8.27 1dvhA36 LYS 30 HA -0.03 0.00 0.46 -0.75 4.32 4.00 1dvhA36 LYS 30 HB2 0.04 0.13 0.01 -0.04 1.87 2.00 1dvhA36 LYS 30 HB3 0.03 -0.04 0.06 -0.04 1.79 1.79 1dvhA36 LYS 30 HG2 -0.00 -0.03 -0.27 -0.04 1.46 1.12 1dvhA36 LYS 30 HG3 -0.02 0.00 -0.10 -0.04 1.46 1.30 1dvhA36 LYS 30 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1dvhA36 LYS 30 HD3 0.02 0.06 0.03 -0.04 1.68 1.75 1dvhA36 LYS 30 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.85 1dvhA36 LYS 30 HE3 0.04 0.06 -0.07 -0.04 2.99 2.98 1dvhA36 GLY 31 H -0.06 0.32 0.26 -0.55 8.43 8.40 1dvhA36 GLY 31 HA2 -0.04 0.06 0.31 -0.51 4.01 3.83 1dvhA36 GLY 31 HA3 -0.02 0.08 0.68 -0.51 4.01 4.24 1dvhA36 GLN 32 H -0.03 0.66 -0.08 -0.55 8.47 8.47 1dvhA36 GLN 32 HA -0.01 -0.01 0.48 -0.75 4.36 4.06 1dvhA36 GLN 32 HB2 -0.03 0.10 0.13 -0.04 2.15 2.31 1dvhA36 GLN 32 HB3 -0.01 -0.17 0.03 -0.04 2.02 1.83 1dvhA36 GLN 32 HG2 0.01 -0.06 -0.04 -0.04 2.40 2.26 1dvhA36 GLN 32 HG3 0.01 0.30 -0.04 -0.04 2.39 2.63 1dvhA36 GLN 32 HE21 0.10 -0.16 -0.07 -0.04 6.97 6.79 1dvhA36 GLN 32 HE22 0.07 0.46 -0.33 -0.04 7.69 7.85 1dvhA36 GLY 33 H -0.02 0.04 0.18 -0.55 8.43 8.08 1dvhA36 GLY 33 HA2 -0.03 0.24 0.48 -0.51 4.01 4.19 1dvhA36 GLY 33 HA3 -0.02 -0.04 0.35 -0.51 4.01 3.79 1dvhA36 ALA 34 H -0.03 0.26 0.17 -0.55 8.40 8.25 1dvhA36 ALA 34 HA -0.02 0.13 0.22 -0.75 4.34 3.91 1dvhA36 ALA 34 HB3 -0.03 0.03 0.03 -0.04 1.41 1.41 1dvhA36 GLU 35 H 0.00 0.12 -0.19 -0.55 8.60 7.98 1dvhA36 GLU 35 HA 0.09 0.07 0.40 -0.75 4.29 4.09 1dvhA36 GLU 35 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1dvhA36 GLU 35 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1dvhA36 GLU 35 HG2 0.05 -0.00 0.03 -0.04 2.34 2.38 1dvhA36 GLU 35 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 1dvhA36 GLU 36 H 0.00 0.10 -0.27 -0.55 8.60 7.89 1dvhA36 GLU 36 HA -0.04 0.03 0.38 -0.75 4.29 3.91 1dvhA36 GLU 36 HB2 -0.02 -0.07 0.15 -0.04 2.09 2.12 1dvhA36 GLU 36 HB3 -0.02 0.11 0.18 -0.04 1.99 2.22 1dvhA36 GLU 36 HG2 -0.03 0.00 -0.09 -0.04 2.34 2.18 1dvhA36 GLU 36 HG3 -0.04 0.00 0.03 -0.04 2.34 2.29 1dvhA36 LEU 37 H -0.01 0.72 -0.07 -0.55 8.37 8.46 1dvhA36 LEU 37 HA 0.00 -0.01 0.27 -0.75 4.35 3.87 1dvhA36 LEU 37 HB2 -0.00 0.07 0.04 -0.04 1.64 1.71 1dvhA36 LEU 37 HB3 -0.02 -0.07 -0.04 -0.04 1.64 1.47 1dvhA36 LEU 37 HG -0.03 -0.04 -0.28 -0.04 1.64 1.24 1dvhA36 LEU 37 HD13 -0.09 0.04 -0.37 -0.04 0.93 0.47 1dvhA36 LEU 37 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 1dvhA36 TYR 38 H 0.11 0.69 -0.26 -0.55 8.29 8.28 1dvhA36 TYR 38 HA 0.01 -0.02 0.36 -0.75 4.56 4.15 1dvhA36 TYR 38 HB2 -0.02 -0.00 0.05 -0.04 3.06 3.05 1dvhA36 TYR 38 HB3 -0.02 0.11 0.17 -0.04 2.98 3.19 1dvhA36 TYR 38 HD2 -0.01 0.01 -0.11 -0.04 7.15 7.00 1dvhA36 TYR 38 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.74 1dvhA36 LYS 39 H -0.03 0.76 0.06 -0.55 8.42 8.66 1dvhA36 LYS 39 HA -0.37 -0.03 0.42 -0.75 4.32 3.59 1dvhA36 LYS 39 HB2 -0.02 0.04 0.16 -0.04 1.87 2.00 1dvhA36 LYS 39 HB3 -0.11 0.07 0.18 -0.04 1.79 1.88 1dvhA36 LYS 39 HG2 -0.19 -0.02 -0.11 -0.04 1.46 1.10 1dvhA36 LYS 39 HG3 -0.11 -0.04 0.06 -0.04 1.46 1.33 1dvhA36 LYS 39 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1dvhA36 LYS 39 HD3 -0.09 0.00 -0.03 -0.04 1.68 1.52 1dvhA36 LYS 39 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1dvhA36 LYS 39 HE3 -0.13 -0.00 -0.04 -0.04 2.99 2.78 1dvhA36 LYS 40 H -0.16 0.73 -0.19 -0.55 8.42 8.25 1dvhA36 LYS 40 HA -0.45 0.01 0.41 -0.75 4.32 3.53 1dvhA36 LYS 40 HB2 -0.05 0.12 0.07 -0.04 1.87 1.96 1dvhA36 LYS 40 HB3 -0.04 -0.05 -0.04 -0.04 1.79 1.61 1dvhA36 LYS 40 HG2 -0.15 0.12 -0.00 -0.04 1.46 1.39 1dvhA36 LYS 40 HG3 -0.07 -0.03 -0.10 -0.04 1.46 1.22 1dvhA36 LYS 40 HD2 -0.76 -0.02 -0.03 -0.04 1.69 0.84 1dvhA36 LYS 40 HD3 -0.53 -0.02 -0.09 -0.04 1.68 0.99 1dvhA36 LYS 40 HE2 -0.31 -0.00 -0.05 -0.04 2.99 2.59 1dvhA36 LYS 40 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.74 1dvhA36 MET 41 H -0.05 0.76 0.04 -0.55 8.47 8.67 1dvhA36 MET 41 HA 0.26 -0.02 0.38 -0.75 4.52 4.38 1dvhA36 MET 41 HB2 0.02 0.11 0.14 -0.04 2.15 2.38 1dvhA36 MET 41 HB3 0.12 -0.08 -0.03 -0.04 2.03 2.00 1dvhA36 MET 41 HG2 0.25 -0.05 0.00 -0.04 2.63 2.79 1dvhA36 MET 41 HG3 0.12 0.14 0.07 -0.04 2.56 2.85 1dvhA36 MET 41 HE3 0.06 -0.01 -0.13 -0.04 2.10 1.97 1dvhA36 LYS 42 H -0.31 0.74 -0.24 -0.55 8.42 8.06 1dvhA36 LYS 42 HA -0.09 -0.04 0.42 -0.75 4.32 3.87 1dvhA36 LYS 42 HB2 -0.74 0.01 0.08 -0.04 1.87 1.18 1dvhA36 LYS 42 HB3 -0.37 0.14 0.15 -0.04 1.79 1.67 1dvhA36 LYS 42 HG2 -0.11 -0.02 -0.01 -0.04 1.46 1.28 1dvhA36 LYS 42 HG3 -0.08 0.01 -0.12 -0.04 1.46 1.23 1dvhA36 LYS 42 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 1dvhA36 LYS 42 HD3 0.00 -0.07 0.01 -0.04 1.68 1.59 1dvhA36 LYS 42 HE2 0.07 -0.06 0.02 -0.04 2.99 2.98 1dvhA36 LYS 42 HE3 0.09 -0.00 0.00 -0.04 2.99 3.04 1dvhA36 GLY 43 H -0.16 0.55 -0.15 -0.55 8.43 8.13 1dvhA36 GLY 43 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.83 1dvhA36 GLY 43 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 1dvhA36 TYR 44 H 0.06 0.53 -0.07 -0.55 8.29 8.26 1dvhA36 TYR 44 HA 0.02 0.19 0.48 -0.75 4.56 4.50 1dvhA36 TYR 44 HB2 0.08 0.04 0.09 -0.04 3.06 3.22 1dvhA36 TYR 44 HB3 0.02 -0.06 -0.17 -0.04 2.98 2.73 1dvhA36 TYR 44 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.14 1dvhA36 TYR 44 HE2 -0.29 -0.07 -0.11 -0.04 6.85 6.34 1dvhA36 ALA 45 H 0.13 0.70 -0.15 -0.55 8.40 8.54 1dvhA36 ALA 45 HA 0.07 -0.02 0.25 -0.75 4.34 3.89 1dvhA36 ALA 45 HB3 0.06 0.01 0.04 -0.04 1.41 1.49 1dvhA36 ASP 46 H 0.05 0.58 -0.15 -0.55 8.40 8.33 1dvhA36 ASP 46 HA 0.03 0.04 0.47 -0.75 4.63 4.42 1dvhA36 ASP 46 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 1dvhA36 ASP 46 HB3 0.02 -0.08 0.11 -0.04 2.70 2.72 1dvhA36 GLY 47 H 0.08 0.36 -0.48 -0.55 8.43 7.85 1dvhA36 GLY 47 HA2 0.06 0.06 0.31 -0.51 4.01 3.93 1dvhA36 GLY 47 HA3 0.04 0.05 0.42 -0.51 4.01 4.00 1dvhA36 SER 48 H 0.05 0.09 -0.57 -0.55 8.46 7.49 1dvhA36 SER 48 HA 0.04 0.05 0.40 -0.75 4.49 4.22 1dvhA36 SER 48 HB2 0.04 -0.04 -0.06 -0.04 3.95 3.85 1dvhA36 SER 48 HB3 0.03 0.01 0.03 -0.04 3.93 3.95 1dvhA36 TYR 49 H 0.13 0.29 -0.19 -0.55 8.29 7.97 1dvhA36 TYR 49 HA -0.03 0.09 0.63 -0.75 4.56 4.50 1dvhA36 TYR 49 HB2 -0.13 -0.01 0.02 -0.04 3.06 2.91 1dvhA36 TYR 49 HB3 -0.19 -0.12 -0.15 -0.04 2.98 2.48 1dvhA36 TYR 49 HD2 -0.52 0.06 -0.01 -0.04 7.15 6.65 1dvhA36 TYR 49 HE2 -0.49 -0.02 -0.08 -0.04 6.85 6.21 1dvhA36 GLY 50 H -0.03 0.34 0.15 -0.55 8.43 8.34 1dvhA36 GLY 50 HA2 -0.18 -0.05 0.21 -0.51 4.01 3.48 1dvhA36 GLY 50 HA3 -0.03 0.17 0.32 -0.51 4.01 3.96 1dvhA36 GLY 51 H -0.05 0.31 0.12 -0.55 8.43 8.27 1dvhA36 GLY 51 HA2 -0.02 0.18 0.39 -0.51 4.01 4.05 1dvhA36 GLY 51 HA3 -0.02 0.02 0.32 -0.51 4.01 3.82 1dvhA36 GLU 52 H -0.02 0.21 0.13 -0.55 8.60 8.38 1dvhA36 GLU 52 HA -0.03 0.14 0.36 -0.75 4.29 4.01 1dvhA36 GLU 52 HB2 -0.02 -0.06 0.19 -0.04 2.09 2.16 1dvhA36 GLU 52 HB3 -0.02 0.08 0.06 -0.04 1.99 2.06 1dvhA36 GLU 52 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 1dvhA36 GLU 52 HG3 -0.02 0.02 0.07 -0.04 2.34 2.38 1dvhA36 ARG 53 H -0.03 0.15 0.02 -0.55 8.46 8.05 1dvhA36 ARG 53 HA -0.06 0.11 0.42 -0.75 4.34 4.06 1dvhA36 ARG 53 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.87 1dvhA36 ARG 53 HB3 -0.03 0.09 0.14 -0.04 1.80 1.97 1dvhA36 ARG 53 HG2 -0.03 -0.26 0.03 -0.04 1.67 1.36 1dvhA36 ARG 53 HG3 -0.01 0.07 -0.07 -0.04 1.67 1.61 1dvhA36 ARG 53 HD2 -0.01 0.00 0.07 -0.04 3.22 3.24 1dvhA36 ARG 53 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1dvhA36 LYS 54 H -0.08 0.03 -0.37 -0.55 8.42 7.45 1dvhA36 LYS 54 HA -0.39 0.02 0.34 -0.75 4.32 3.53 1dvhA36 LYS 54 HB2 -0.07 -0.19 0.02 -0.04 1.87 1.58 1dvhA36 LYS 54 HB3 -0.02 0.15 0.10 -0.04 1.79 1.98 1dvhA36 LYS 54 HG2 0.05 0.06 -0.06 -0.04 1.46 1.46 1dvhA36 LYS 54 HG3 -0.03 -0.09 -0.08 -0.04 1.46 1.22 1dvhA36 LYS 54 HD2 -0.07 -0.03 -0.29 -0.04 1.69 1.26 1dvhA36 LYS 54 HD3 -0.31 0.07 -0.19 -0.04 1.68 1.22 1dvhA36 LYS 54 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.86 1dvhA36 LYS 54 HE3 0.05 0.06 -0.12 -0.04 2.99 2.94 1dvhA36 ALA 55 H -0.09 0.48 -0.52 -0.55 8.40 7.72 1dvhA36 ALA 55 HA -0.07 0.08 0.50 -0.75 4.34 4.10 1dvhA36 ALA 55 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 1dvhA36 MET 56 H -0.10 0.35 -0.02 -0.55 8.47 8.16 1dvhA36 MET 56 HA -0.07 0.06 0.39 -0.75 4.52 4.14 1dvhA36 MET 56 HB2 -0.10 0.08 0.15 -0.04 2.15 2.24 1dvhA36 MET 56 HB3 -0.07 -0.01 0.05 -0.04 2.03 1.95 1dvhA36 MET 56 HG2 -0.07 0.08 0.16 -0.04 2.63 2.76 1dvhA36 MET 56 HG3 -0.06 -0.04 0.07 -0.04 2.56 2.49 1dvhA36 MET 56 HE3 -0.04 0.00 0.02 -0.04 2.10 2.03 1dvhA36 MET 57 H -0.24 0.15 -0.28 -0.55 8.47 7.55 1dvhA36 MET 57 HA -0.16 0.00 0.34 -0.75 4.52 3.95 1dvhA36 MET 57 HB2 -0.82 0.04 0.15 -0.04 2.15 1.49 1dvhA36 MET 57 HB3 -1.27 0.03 -0.03 -0.04 2.03 0.71 1dvhA36 MET 57 HG2 -0.22 -0.02 -0.04 -0.04 2.63 2.31 1dvhA36 MET 57 HG3 -0.47 -0.00 -0.04 -0.04 2.56 2.01 1dvhA36 MET 57 HE3 0.13 0.01 -0.07 -0.04 2.10 2.12 1dvhA36 THR 58 H -0.23 0.62 -0.01 -0.55 8.28 8.11 1dvhA36 THR 58 HA 0.03 -0.02 0.30 -0.75 4.39 3.96 1dvhA36 THR 58 HB -0.04 0.05 0.25 -0.04 4.32 4.54 1dvhA36 THR 58 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 1dvhA36 ASN 59 H -0.07 0.63 -0.14 -0.55 8.53 8.40 1dvhA36 ASN 59 HA -0.05 -0.01 0.35 -0.75 4.76 4.31 1dvhA36 ASN 59 HB2 -0.05 0.05 0.12 -0.04 2.88 2.96 1dvhA36 ASN 59 HB3 -0.06 0.09 0.11 -0.04 2.79 2.89 1dvhA36 ASN 59 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.91 1dvhA36 ASN 59 HD22 -0.06 0.04 0.08 -0.04 7.74 7.76 1dvhA36 ALA 60 H -0.06 0.50 -0.23 -0.55 8.40 8.06 1dvhA36 ALA 60 HA -0.06 0.01 0.48 -0.75 4.34 4.01 1dvhA36 ALA 60 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1dvhA36 VAL 61 H -0.01 0.62 0.03 -0.55 8.24 8.33 1dvhA36 VAL 61 HA -0.00 0.05 0.59 -0.75 4.13 4.02 1dvhA36 VAL 61 HB 0.26 -0.13 0.04 -0.04 2.12 2.24 1dvhA36 VAL 61 HG13 0.18 0.05 -0.04 -0.04 0.97 1.12 1dvhA36 VAL 61 HG23 0.14 0.04 -0.21 -0.04 0.95 0.88 1dvhA36 LYS 62 H -0.05 0.75 0.00 -0.55 8.42 8.56 1dvhA36 LYS 62 HA -0.00 0.00 0.40 -0.75 4.32 3.97 1dvhA36 LYS 62 HB2 -0.01 0.11 0.14 -0.04 1.87 2.07 1dvhA36 LYS 62 HB3 -0.05 -0.00 0.06 -0.04 1.79 1.75 1dvhA36 LYS 62 HG2 -0.03 -0.07 -0.09 -0.04 1.46 1.23 1dvhA36 LYS 62 HG3 -0.00 0.04 0.15 -0.04 1.46 1.61 1dvhA36 LYS 62 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1dvhA36 LYS 62 HD3 -0.01 -0.09 -0.01 -0.04 1.68 1.54 1dvhA36 LYS 62 HE2 0.01 0.05 0.05 -0.04 2.99 3.07 1dvhA36 LYS 62 HE3 0.02 0.11 0.03 -0.04 2.99 3.10 1dvhA36 LYS 63 H -0.28 0.18 -0.49 -0.55 8.42 7.27 1dvhA36 LYS 63 HA -0.10 0.06 0.50 -0.75 4.32 4.03 1dvhA36 LYS 63 HB2 -0.16 -0.07 0.10 -0.04 1.87 1.70 1dvhA36 LYS 63 HB3 -0.19 0.03 0.07 -0.04 1.79 1.66 1dvhA36 LYS 63 HG2 -0.75 0.19 -0.04 -0.04 1.46 0.83 1dvhA36 LYS 63 HG3 -1.16 -0.09 -0.21 -0.04 1.46 -0.05 1dvhA36 LYS 63 HD2 -0.29 -0.03 0.03 -0.04 1.69 1.35 1dvhA36 LYS 63 HD3 -0.14 -0.09 0.00 -0.04 1.68 1.42 1dvhA36 LYS 63 HE2 -0.08 -0.09 0.04 -0.04 2.99 2.82 1dvhA36 LYS 63 HE3 -0.12 -0.04 0.04 -0.04 2.99 2.82 1dvhA36 TYR 64 H -0.23 0.60 -0.27 -0.55 8.29 7.85 1dvhA36 TYR 64 HA 0.04 0.02 0.64 -0.75 4.56 4.50 1dvhA36 TYR 64 HB2 0.06 0.21 0.09 -0.04 3.06 3.38 1dvhA36 TYR 64 HB3 0.06 -0.30 0.14 -0.04 2.98 2.84 1dvhA36 TYR 64 HD2 0.06 -0.00 -0.04 -0.04 7.15 7.13 1dvhA36 TYR 64 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 1dvhA36 SER 65 H 0.21 0.12 0.25 -0.55 8.46 8.50 1dvhA36 SER 65 HA 0.11 0.21 0.50 -0.75 4.49 4.56 1dvhA36 SER 65 HB2 0.09 -0.08 -0.02 -0.04 3.95 3.89 1dvhA36 SER 65 HB3 0.07 -0.07 0.10 -0.04 3.93 3.99 1dvhA36 ASP 66 H 0.11 0.29 0.13 -0.55 8.40 8.38 1dvhA36 ASP 66 HA 0.25 0.07 0.33 -0.75 4.63 4.52 1dvhA36 ASP 66 HB2 0.08 -0.01 0.12 -0.04 2.71 2.86 1dvhA36 ASP 66 HB3 0.09 0.05 0.02 -0.04 2.70 2.82 1dvhA36 GLU 67 H 0.06 0.12 -0.21 -0.55 8.60 8.03 1dvhA36 GLU 67 HA 0.01 0.10 0.46 -0.75 4.29 4.11 1dvhA36 GLU 67 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 1dvhA36 GLU 67 HB3 0.03 -0.03 0.11 -0.04 1.99 2.07 1dvhA36 GLU 67 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1dvhA36 GLU 67 HG3 0.01 -0.01 -0.20 -0.04 2.34 2.10 1dvhA36 GLU 68 H 0.06 0.21 0.05 -0.55 8.60 8.37 1dvhA36 GLU 68 HA -0.04 0.02 0.48 -0.75 4.29 3.99 1dvhA36 GLU 68 HB2 0.10 -0.09 0.27 -0.04 2.09 2.33 1dvhA36 GLU 68 HB3 -0.21 0.02 0.07 -0.04 1.99 1.84 1dvhA36 GLU 68 HG2 0.09 0.12 0.08 -0.04 2.34 2.58 1dvhA36 GLU 68 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 1dvhA36 LEU 69 H 0.11 0.60 -0.13 -0.55 8.37 8.40 1dvhA36 LEU 69 HA 0.09 0.03 0.37 -0.75 4.35 4.09 1dvhA36 LEU 69 HB2 0.23 0.03 -0.08 -0.04 1.64 1.78 1dvhA36 LEU 69 HB3 0.17 0.02 -0.10 -0.04 1.64 1.69 1dvhA36 LEU 69 HG 0.19 -0.06 -0.27 -0.04 1.64 1.47 1dvhA36 LEU 69 HD13 0.10 0.02 -0.27 -0.04 0.93 0.74 1dvhA36 LEU 69 HD23 0.24 0.03 -0.10 -0.04 0.89 1.02 1dvhA36 LYS 70 H 0.10 0.68 -0.17 -0.55 8.42 8.48 1dvhA36 LYS 70 HA 0.07 -0.02 0.43 -0.75 4.32 4.05 1dvhA36 LYS 70 HB2 -0.09 0.02 0.14 -0.04 1.87 1.91 1dvhA36 LYS 70 HB3 -0.01 0.14 0.23 -0.04 1.79 2.11 1dvhA36 LYS 70 HG2 -0.05 -0.03 -0.17 -0.04 1.46 1.18 1dvhA36 LYS 70 HG3 -0.14 -0.04 0.01 -0.04 1.46 1.26 1dvhA36 LYS 70 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.52 1dvhA36 LYS 70 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 1dvhA36 LYS 70 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 1dvhA36 LYS 70 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1dvhA36 ALA 71 H 0.01 0.55 -0.10 -0.55 8.40 8.30 1dvhA36 ALA 71 HA 0.00 0.08 0.41 -0.75 4.34 4.08 1dvhA36 ALA 71 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1dvhA36 LEU 72 H -0.01 0.70 -0.07 -0.55 8.37 8.44 1dvhA36 LEU 72 HA 0.04 -0.19 0.45 -0.75 4.35 3.90 1dvhA36 LEU 72 HB2 0.02 0.19 0.21 -0.04 1.64 2.01 1dvhA36 LEU 72 HB3 0.02 0.00 -0.05 -0.04 1.64 1.57 1dvhA36 LEU 72 HG -0.16 0.02 0.07 -0.04 1.64 1.53 1dvhA36 LEU 72 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 1dvhA36 LEU 72 HD23 0.16 -0.07 -0.04 -0.04 0.89 0.91 1dvhA36 ALA 73 H 0.03 0.72 -0.05 -0.55 8.40 8.55 1dvhA36 ALA 73 HA -0.08 -0.01 0.34 -0.75 4.34 3.84 1dvhA36 ALA 73 HB3 0.06 0.02 0.03 -0.04 1.41 1.47 1dvhA36 ASP 74 H -0.01 0.74 -0.12 -0.55 8.40 8.46 1dvhA36 ASP 74 HA -0.04 -0.06 0.43 -0.75 4.63 4.19 1dvhA36 ASP 74 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.74 1dvhA36 ASP 74 HB3 0.01 0.11 0.21 -0.04 2.70 2.99 1dvhA36 TYR 75 H 0.05 0.49 -0.19 -0.55 8.29 8.09 1dvhA36 TYR 75 HA -0.05 0.10 0.37 -0.75 4.56 4.22 1dvhA36 TYR 75 HB2 -0.04 -0.12 -0.07 -0.04 3.06 2.78 1dvhA36 TYR 75 HB3 -0.12 0.02 0.24 -0.04 2.98 3.09 1dvhA36 TYR 75 HD2 -0.06 0.03 -0.09 -0.04 7.15 6.98 1dvhA36 TYR 75 HE2 0.12 0.02 -0.05 -0.04 6.85 6.90 1dvhA36 MET 76 H -0.28 0.58 0.12 -0.55 8.47 8.35 1dvhA36 MET 76 HA -0.48 -0.05 0.30 -0.75 4.52 3.54 1dvhA36 MET 76 HB2 -0.30 0.03 0.10 -0.04 2.15 1.94 1dvhA36 MET 76 HB3 -0.27 0.06 -0.08 -0.04 2.03 1.70 1dvhA36 MET 76 HG2 -0.80 -0.02 -0.01 -0.04 2.63 1.76 1dvhA36 MET 76 HG3 -1.28 -0.04 0.05 -0.04 2.56 1.24 1dvhA36 MET 76 HE3 -0.19 0.02 -0.22 -0.04 2.10 1.67 1dvhA36 SER 77 H -0.18 0.59 -0.44 -0.55 8.46 7.88 1dvhA36 SER 77 HA -0.11 0.23 0.43 -0.75 4.49 4.29 1dvhA36 SER 77 HB2 -0.08 0.03 0.12 -0.04 3.95 3.99 1dvhA36 SER 77 HB3 -0.09 0.12 0.11 -0.04 3.93 4.04 1dvhA36 LYS 78 H -0.25 0.50 -0.04 -0.55 8.42 8.08 1dvhA36 LYS 78 HA -0.11 0.06 0.81 -0.75 4.32 4.33 1dvhA36 LYS 78 HB2 -0.09 -0.07 0.08 -0.04 1.87 1.74 1dvhA36 LYS 78 HB3 -0.10 -0.08 0.09 -0.04 1.79 1.67 1dvhA36 LYS 78 HG2 -0.22 0.16 0.24 -0.04 1.46 1.59 1dvhA36 LYS 78 HG3 -0.37 0.17 0.03 -0.04 1.46 1.24 1dvhA36 LYS 78 HD2 -0.03 -0.08 0.01 -0.04 1.69 1.55 1dvhA36 LYS 78 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1dvhA36 LYS 78 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1dvhA36 LYS 78 HE3 0.03 -0.08 -0.02 -0.04 2.99 2.88 1dvhA36 LEU 79 H -0.49 0.58 -0.01 -0.55 8.37 7.90 1dvhA36 LEU 79 HA -0.57 -0.06 0.02 -0.75 4.35 2.98 1dvhA36 LEU 79 HB2 -0.15 0.19 -0.22 -0.04 1.64 1.42 1dvhA36 LEU 79 HB3 -0.08 0.06 0.07 -0.04 1.64 1.65 1dvhA36 LEU 79 HG 0.00 0.11 -0.16 -0.04 1.64 1.55 1dvhA36 LEU 79 HD13 0.12 -0.04 -0.12 -0.04 0.93 0.85 1dvhA36 LEU 79 HD23 -0.07 -0.05 -0.12 -0.04 0.89 0.60