============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 11 0.900 3.804 -6.071 -6.740 -99.200 -91.000 HIS 38 0.900 -6.844 -7.358 0.296 -99.200 -91.000 TYR 43 0.840 -5.159 7.379 3.109 -99.200 -91.000 HIS 47 0.900 -7.435 10.227 1.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2do1A2 GLY -2 HA2 -0.00 -0.08 0.13 -0.51 4.01 3.55 2do1A2 GLY -2 HA3 -0.00 -0.05 0.18 -0.51 4.01 3.63 2do1A2 SER -1 H -0.00 0.01 0.07 -0.55 8.46 7.99 2do1A2 SER -1 HA -0.00 -0.01 0.34 -0.75 4.49 4.06 2do1A2 SER -1 HB2 -0.00 -0.03 0.12 -0.04 3.95 3.99 2do1A2 SER -1 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 2do1A2 SER 0 H -0.00 0.13 0.15 -0.55 8.46 8.19 2do1A2 SER 0 HA 0.00 0.09 0.79 -0.75 4.49 4.62 2do1A2 SER 0 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 2do1A2 SER 0 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 2do1A2 GLY 1 H 0.00 0.13 0.07 -0.55 8.43 8.08 2do1A2 GLY 1 HA2 0.00 0.01 0.37 -0.51 4.01 3.89 2do1A2 GLY 1 HA3 0.00 0.20 0.75 -0.51 4.01 4.45 2do1A2 SER 2 H 0.00 0.26 0.18 -0.55 8.46 8.35 2do1A2 SER 2 HA 0.00 0.16 0.67 -0.75 4.49 4.57 2do1A2 SER 2 HB2 0.00 -0.12 0.02 -0.04 3.95 3.81 2do1A2 SER 2 HB3 0.00 0.13 -0.19 -0.04 3.93 3.83 2do1A2 SER 3 H 0.00 0.19 -0.02 -0.55 8.46 8.08 2do1A2 SER 3 HA 0.01 0.25 0.89 -0.75 4.49 4.88 2do1A2 SER 3 HB2 0.00 0.00 0.07 -0.04 3.95 3.98 2do1A2 SER 3 HB3 0.00 0.03 0.20 -0.04 3.93 4.12 2do1A2 GLY 4 H 0.01 0.09 -0.30 -0.55 8.43 7.68 2do1A2 GLY 4 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 2do1A2 GLY 4 HA3 0.01 0.19 0.68 -0.51 4.01 4.38 2do1A2 VAL 5 H 0.00 0.14 0.01 -0.55 8.24 7.84 2do1A2 VAL 5 HA -0.02 0.11 0.51 -0.75 4.13 3.97 2do1A2 VAL 5 HB -0.02 0.08 0.04 -0.04 2.12 2.18 2do1A2 VAL 5 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 2do1A2 VAL 5 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 2do1A2 GLU 6 H -0.04 0.40 0.16 -0.55 8.60 8.57 2do1A2 GLU 6 HA -0.01 0.01 0.31 -0.75 4.29 3.85 2do1A2 GLU 6 HB2 -0.24 0.01 0.05 -0.04 2.09 1.88 2do1A2 GLU 6 HB3 -0.60 -0.17 0.04 -0.04 1.99 1.22 2do1A2 GLU 6 HG2 -0.02 0.20 0.11 -0.04 2.34 2.59 2do1A2 GLU 6 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 2do1A2 LEU 7 H -0.00 0.05 0.18 -0.55 8.37 8.05 2do1A2 LEU 7 HA -0.06 0.24 0.74 -0.75 4.35 4.51 2do1A2 LEU 7 HB2 0.04 -0.08 0.11 -0.04 1.64 1.66 2do1A2 LEU 7 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 2do1A2 LEU 7 HG 0.02 0.01 0.00 -0.04 1.64 1.63 2do1A2 LEU 7 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 2do1A2 LEU 7 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 2do1A2 HIS 8 H 0.12 0.01 0.10 -0.55 8.41 8.10 2do1A2 HIS 8 HA -0.02 0.08 0.33 -0.75 4.63 4.27 2do1A2 HIS 8 HB2 -0.01 0.07 -0.01 -0.04 3.26 3.26 2do1A2 HIS 8 HB3 -0.01 0.01 0.11 -0.04 3.20 3.26 2do1A2 HIS 8 HD2 -0.00 -0.03 0.13 -0.04 6.97 7.01 2do1A2 HIS 8 HE1 -0.00 0.08 0.01 -0.04 7.75 7.79 2do1A2 LYS 9 H -1.20 -0.03 -0.23 -0.55 8.42 6.42 2do1A2 LYS 9 HA -0.05 0.02 0.26 -0.75 4.32 3.80 2do1A2 LYS 9 HB2 -0.34 -0.04 -0.08 -0.04 1.87 1.37 2do1A2 LYS 9 HB3 -0.12 0.04 -0.11 -0.04 1.79 1.56 2do1A2 LYS 9 HG2 -0.13 -0.06 0.02 -0.04 1.46 1.24 2do1A2 LYS 9 HG3 -0.12 0.02 0.00 -0.04 1.46 1.32 2do1A2 LYS 9 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 2do1A2 LYS 9 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2do1A2 LYS 9 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2do1A2 LYS 9 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2do1A2 LEU 10 H -0.16 0.04 -0.65 -0.55 8.37 7.05 2do1A2 LEU 10 HA -0.05 -0.08 0.38 -0.75 4.35 3.85 2do1A2 LEU 10 HB2 -0.06 0.20 0.05 -0.04 1.64 1.79 2do1A2 LEU 10 HB3 -0.05 -0.16 -0.01 -0.04 1.64 1.38 2do1A2 LEU 10 HG -0.10 0.06 -0.02 -0.04 1.64 1.54 2do1A2 LEU 10 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 2do1A2 LEU 10 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 2do1A2 LYS 11 H -0.03 0.01 0.20 -0.55 8.42 8.05 2do1A2 LYS 11 HA -0.02 0.27 0.60 -0.75 4.32 4.42 2do1A2 LYS 11 HB2 -0.02 -0.10 0.15 -0.04 1.87 1.87 2do1A2 LYS 11 HB3 -0.01 -0.13 0.23 -0.04 1.79 1.83 2do1A2 LYS 11 HG2 -0.02 0.11 0.10 -0.04 1.46 1.61 2do1A2 LYS 11 HG3 -0.01 0.01 0.09 -0.04 1.46 1.51 2do1A2 LYS 11 HD2 -0.01 -0.04 0.08 -0.04 1.69 1.68 2do1A2 LYS 11 HD3 -0.01 0.03 0.08 -0.04 1.68 1.74 2do1A2 LYS 11 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2do1A2 LYS 11 HE3 -0.01 0.15 0.02 -0.04 2.99 3.11 2do1A2 LEU 12 H -0.01 0.20 0.20 -0.55 8.37 8.21 2do1A2 LEU 12 HA -0.02 0.11 0.42 -0.75 4.35 4.11 2do1A2 LEU 12 HB2 -0.01 0.03 0.20 -0.04 1.64 1.82 2do1A2 LEU 12 HB3 -0.01 0.02 0.10 -0.04 1.64 1.71 2do1A2 LEU 12 HG -0.01 0.04 0.04 -0.04 1.64 1.67 2do1A2 LEU 12 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.78 2do1A2 LEU 12 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.86 2do1A2 ALA 13 H -0.01 0.08 -0.08 -0.55 8.40 7.84 2do1A2 ALA 13 HA -0.02 0.13 0.41 -0.75 4.34 4.11 2do1A2 ALA 13 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2do1A2 GLU 14 H -0.02 -0.00 -0.34 -0.55 8.60 7.69 2do1A2 GLU 14 HA -0.02 0.10 0.40 -0.75 4.29 4.01 2do1A2 GLU 14 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 2do1A2 GLU 14 HB3 -0.03 0.08 -0.00 -0.04 1.99 2.00 2do1A2 GLU 14 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 2do1A2 GLU 14 HG3 -0.02 -0.09 0.07 -0.04 2.34 2.25 2do1A2 LEU 15 H -0.03 0.58 -0.21 -0.55 8.37 8.17 2do1A2 LEU 15 HA -0.03 0.06 0.35 -0.75 4.35 3.96 2do1A2 LEU 15 HB2 -0.03 0.05 0.11 -0.04 1.64 1.73 2do1A2 LEU 15 HB3 -0.03 -0.05 -0.09 -0.04 1.64 1.42 2do1A2 LEU 15 HG -0.03 0.11 -0.14 -0.04 1.64 1.53 2do1A2 LEU 15 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 2do1A2 LEU 15 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 2do1A2 LYS 16 H -0.02 0.51 -0.17 -0.55 8.42 8.17 2do1A2 LYS 16 HA -0.03 0.03 0.36 -0.75 4.32 3.92 2do1A2 LYS 16 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 2do1A2 LYS 16 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.72 2do1A2 LYS 16 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 2do1A2 LYS 16 HG3 -0.02 0.10 0.04 -0.04 1.46 1.55 2do1A2 LYS 16 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 2do1A2 LYS 16 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 2do1A2 LYS 16 HE2 -0.01 0.36 0.12 -0.04 2.99 3.41 2do1A2 LYS 16 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2do1A2 GLN 17 H -0.03 0.41 -0.30 -0.55 8.47 8.01 2do1A2 GLN 17 HA -0.03 0.02 0.41 -0.75 4.36 4.01 2do1A2 GLN 17 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 2do1A2 GLN 17 HB3 -0.03 0.14 0.16 -0.04 2.02 2.25 2do1A2 GLN 17 HG2 -0.03 -0.01 -0.16 -0.04 2.40 2.16 2do1A2 GLN 17 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 2do1A2 GLN 17 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2do1A2 GLN 17 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.60 2do1A2 GLU 18 H -0.04 0.48 -0.18 -0.55 8.60 8.32 2do1A2 GLU 18 HA -0.05 0.02 0.40 -0.75 4.29 3.91 2do1A2 GLU 18 HB2 -0.04 0.15 0.16 -0.04 2.09 2.32 2do1A2 GLU 18 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.84 2do1A2 GLU 18 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 2do1A2 GLU 18 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2do1A2 CYS 19 H -0.05 0.46 -0.27 -0.55 8.50 8.09 2do1A2 CYS 19 HA -0.11 0.02 0.36 -0.75 4.58 4.09 2do1A2 CYS 19 HB2 -0.04 0.13 0.00 -0.04 2.97 3.01 2do1A2 CYS 19 HB3 -0.06 -0.06 -0.24 -0.04 2.97 2.57 2do1A2 LEU 20 H -0.05 0.45 -0.23 -0.55 8.37 8.00 2do1A2 LEU 20 HA -0.04 0.05 0.44 -0.75 4.35 4.04 2do1A2 LEU 20 HB2 -0.03 0.07 0.16 -0.04 1.64 1.79 2do1A2 LEU 20 HB3 -0.03 0.07 0.08 -0.04 1.64 1.72 2do1A2 LEU 20 HG -0.02 -0.02 0.05 -0.04 1.64 1.60 2do1A2 LEU 20 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 2do1A2 LEU 20 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.72 2do1A2 ALA 21 H -0.05 0.43 -0.14 -0.55 8.40 8.09 2do1A2 ALA 21 HA -0.04 0.03 0.42 -0.75 4.34 3.99 2do1A2 ALA 21 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2do1A2 ARG 22 H -0.12 0.40 -0.22 -0.55 8.46 7.96 2do1A2 ARG 22 HA -0.17 0.06 0.50 -0.75 4.34 3.97 2do1A2 ARG 22 HB2 -0.30 -0.01 0.09 -0.04 1.90 1.63 2do1A2 ARG 22 HB3 -0.72 -0.04 -0.02 -0.04 1.80 0.98 2do1A2 ARG 22 HG2 -0.15 -0.03 -0.02 -0.04 1.67 1.42 2do1A2 ARG 22 HG3 -0.15 0.25 0.04 -0.04 1.67 1.77 2do1A2 ARG 22 HD2 -0.31 -0.03 -0.05 -0.04 3.22 2.79 2do1A2 ARG 22 HD3 -0.21 -0.00 -0.04 -0.04 3.22 2.93 2do1A2 GLY 23 H -0.12 0.38 -0.20 -0.55 8.43 7.94 2do1A2 GLY 23 HA2 -0.06 0.04 0.30 -0.51 4.01 3.78 2do1A2 GLY 23 HA3 -0.06 0.11 0.76 -0.51 4.01 4.31 2do1A2 LEU 24 H -0.11 0.59 0.18 -0.55 8.37 8.47 2do1A2 LEU 24 HA -0.04 0.21 0.84 -0.75 4.35 4.60 2do1A2 LEU 24 HB2 -0.10 -0.03 -0.04 -0.04 1.64 1.43 2do1A2 LEU 24 HB3 -0.04 -0.10 0.08 -0.04 1.64 1.54 2do1A2 LEU 24 HG -0.38 0.00 -0.34 -0.04 1.64 0.88 2do1A2 LEU 24 HD13 -0.22 0.01 -0.12 -0.04 0.93 0.56 2do1A2 LEU 24 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.75 2do1A2 GLU 25 H -0.01 0.14 0.11 -0.55 8.60 8.29 2do1A2 GLU 25 HA -0.01 0.10 0.56 -0.75 4.29 4.18 2do1A2 GLU 25 HB2 0.01 0.06 0.11 -0.04 2.09 2.22 2do1A2 GLU 25 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 2do1A2 GLU 25 HG2 0.00 -0.19 -0.10 -0.04 2.34 2.01 2do1A2 GLU 25 HG3 0.00 0.03 0.02 -0.04 2.34 2.34 2do1A2 THR 26 H -0.01 0.22 0.11 -0.55 8.28 8.05 2do1A2 THR 26 HA -0.02 0.16 0.57 -0.75 4.39 4.35 2do1A2 THR 26 HB -0.02 -0.05 0.18 -0.04 4.32 4.39 2do1A2 THR 26 HG23 -0.03 0.07 -0.09 -0.04 1.22 1.13 2do1A2 LYS 27 H -0.00 0.19 -0.74 -0.55 8.42 7.32 2do1A2 LYS 27 HA -0.00 0.16 0.90 -0.75 4.32 4.63 2do1A2 LYS 27 HB2 0.01 0.00 0.02 -0.04 1.87 1.86 2do1A2 LYS 27 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.72 2do1A2 LYS 27 HG2 -0.00 0.04 -0.05 -0.04 1.46 1.40 2do1A2 LYS 27 HG3 -0.00 -0.09 -0.26 -0.04 1.46 1.07 2do1A2 LYS 27 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2do1A2 LYS 27 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2do1A2 LYS 27 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 2do1A2 LYS 27 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2do1A2 GLY 28 H 0.00 0.18 0.14 -0.55 8.43 8.21 2do1A2 GLY 28 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2do1A2 GLY 28 HA3 0.01 0.21 0.88 -0.51 4.01 4.61 2do1A2 ILE 29 H 0.01 0.10 0.15 -0.55 8.25 7.96 2do1A2 ILE 29 HA -0.01 0.26 0.70 -0.75 4.18 4.38 2do1A2 ILE 29 HB -0.00 -0.05 0.20 -0.04 1.89 2.00 2do1A2 ILE 29 HG12 0.02 0.09 0.10 -0.04 1.49 1.66 2do1A2 ILE 29 HG13 -0.01 -0.38 -0.16 -0.04 1.21 0.63 2do1A2 ILE 29 HG23 0.01 0.05 0.03 -0.04 0.93 0.97 2do1A2 ILE 29 HD13 0.02 0.05 0.03 -0.04 0.88 0.93 2do1A2 LYS 30 H -0.02 0.20 0.16 -0.55 8.42 8.21 2do1A2 LYS 30 HA -0.03 0.12 0.34 -0.75 4.32 3.99 2do1A2 LYS 30 HB2 -0.02 0.01 0.19 -0.04 1.87 2.00 2do1A2 LYS 30 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.79 2do1A2 LYS 30 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.32 2do1A2 LYS 30 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.37 2do1A2 LYS 30 HD2 -0.01 -0.08 0.04 -0.04 1.69 1.60 2do1A2 LYS 30 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 2do1A2 LYS 30 HE2 0.01 -0.12 0.00 -0.04 2.99 2.84 2do1A2 LYS 30 HE3 -0.01 0.32 0.08 -0.04 2.99 3.34 2do1A2 GLN 31 H -0.06 0.09 -0.18 -0.55 8.47 7.78 2do1A2 GLN 31 HA -0.31 0.09 0.37 -0.75 4.36 3.75 2do1A2 GLN 31 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.09 2do1A2 GLN 31 HB3 -0.15 0.08 0.00 -0.04 2.02 1.91 2do1A2 GLN 31 HG2 -0.03 -0.07 0.06 -0.04 2.40 2.31 2do1A2 GLN 31 HG3 0.02 0.07 0.02 -0.04 2.39 2.46 2do1A2 GLN 31 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2do1A2 GLN 31 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 2do1A2 ASP 32 H -0.03 0.01 -0.35 -0.55 8.40 7.49 2do1A2 ASP 32 HA 0.14 0.05 0.39 -0.75 4.63 4.46 2do1A2 ASP 32 HB2 0.01 0.06 0.11 -0.04 2.71 2.85 2do1A2 ASP 32 HB3 0.03 0.23 0.03 -0.04 2.70 2.95 2do1A2 LEU 33 H -0.04 0.52 -0.26 -0.55 8.37 8.04 2do1A2 LEU 33 HA -0.01 0.12 0.34 -0.75 4.35 4.05 2do1A2 LEU 33 HB2 -0.04 0.08 0.05 -0.04 1.64 1.69 2do1A2 LEU 33 HB3 -0.03 -0.01 -0.15 -0.04 1.64 1.42 2do1A2 LEU 33 HG -0.02 0.03 -0.33 -0.04 1.64 1.28 2do1A2 LEU 33 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 2do1A2 LEU 33 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 2do1A2 ILE 34 H -0.10 0.57 -0.10 -0.55 8.25 8.06 2do1A2 ILE 34 HA -0.03 0.05 0.40 -0.75 4.18 3.85 2do1A2 ILE 34 HB -0.23 0.05 0.12 -0.04 1.89 1.79 2do1A2 ILE 34 HG12 -0.03 -0.06 -0.11 -0.04 1.49 1.26 2do1A2 ILE 34 HG13 -0.06 0.12 0.01 -0.04 1.21 1.23 2do1A2 ILE 34 HG23 -0.01 -0.04 -0.08 -0.04 0.93 0.76 2do1A2 ILE 34 HD13 -0.05 -0.04 -0.19 -0.04 0.88 0.56 2do1A2 HIS 35 H -0.22 0.72 -0.06 -0.55 8.41 8.31 2do1A2 HIS 35 HA 0.02 -0.00 0.39 -0.75 4.63 4.29 2do1A2 HIS 35 HB2 0.02 0.10 0.17 -0.04 3.26 3.50 2do1A2 HIS 35 HB3 0.02 -0.02 0.02 -0.04 3.20 3.17 2do1A2 HIS 35 HD2 0.02 -0.02 0.00 -0.04 6.97 6.93 2do1A2 HIS 35 HE1 0.01 -0.07 -0.07 -0.04 7.75 7.58 2do1A2 ARG 36 H 0.09 0.48 -0.27 -0.55 8.46 8.21 2do1A2 ARG 36 HA 0.08 0.03 0.51 -0.75 4.34 4.21 2do1A2 ARG 36 HB2 0.05 0.08 0.16 -0.04 1.90 2.15 2do1A2 ARG 36 HB3 0.03 0.10 0.11 -0.04 1.80 1.99 2do1A2 ARG 36 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.62 2do1A2 ARG 36 HG3 0.05 -0.03 0.08 -0.04 1.67 1.74 2do1A2 ARG 36 HD2 0.01 0.22 0.07 -0.04 3.22 3.47 2do1A2 ARG 36 HD3 0.01 -0.24 0.10 -0.04 3.22 3.05 2do1A2 LEU 37 H 0.03 0.56 -0.12 -0.55 8.37 8.29 2do1A2 LEU 37 HA 0.02 0.03 0.40 -0.75 4.35 4.05 2do1A2 LEU 37 HB2 0.01 0.02 0.20 -0.04 1.64 1.83 2do1A2 LEU 37 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 2do1A2 LEU 37 HG -0.02 0.12 0.06 -0.04 1.64 1.76 2do1A2 LEU 37 HD13 -0.03 -0.04 -0.26 -0.04 0.93 0.56 2do1A2 LEU 37 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 2do1A2 GLN 38 H 0.07 0.67 -0.18 -0.55 8.47 8.48 2do1A2 GLN 38 HA 0.06 0.03 0.48 -0.75 4.36 4.18 2do1A2 GLN 38 HB2 0.09 0.13 0.16 -0.04 2.15 2.49 2do1A2 GLN 38 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.01 2do1A2 GLN 38 HG2 0.05 -0.01 0.01 -0.04 2.40 2.42 2do1A2 GLN 38 HG3 0.05 -0.01 0.01 -0.04 2.39 2.40 2do1A2 GLN 38 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.94 2do1A2 GLN 38 HE22 0.06 -0.04 -0.03 -0.04 7.69 7.64 2do1A2 ALA 39 H 0.09 0.46 -0.13 -0.55 8.40 8.27 2do1A2 ALA 39 HA 0.06 0.02 0.40 -0.75 4.34 4.06 2do1A2 ALA 39 HB3 0.08 0.02 0.13 -0.04 1.41 1.60 2do1A2 TYR 40 H 0.18 0.45 -0.32 -0.55 8.29 8.05 2do1A2 TYR 40 HA 0.10 0.04 0.46 -0.75 4.56 4.40 2do1A2 TYR 40 HB2 0.01 -0.01 0.07 -0.04 3.06 3.09 2do1A2 TYR 40 HB3 -0.03 0.09 0.11 -0.04 2.98 3.12 2do1A2 TYR 40 HD2 -0.06 -0.00 -0.17 -0.04 7.15 6.88 2do1A2 TYR 40 HE2 -0.15 -0.00 -0.04 -0.04 6.85 6.61 2do1A2 LEU 41 H 0.16 0.41 -0.15 -0.55 8.37 8.24 2do1A2 LEU 41 HA 0.04 -0.00 0.44 -0.75 4.35 4.07 2do1A2 LEU 41 HB2 0.07 0.06 0.24 -0.04 1.64 1.97 2do1A2 LEU 41 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.60 2do1A2 LEU 41 HG 0.12 0.12 0.09 -0.04 1.64 1.93 2do1A2 LEU 41 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 2do1A2 LEU 41 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 2do1A2 GLU 42 H 0.05 0.66 -0.04 -0.55 8.60 8.72 2do1A2 GLU 42 HA 0.02 0.26 0.52 -0.75 4.29 4.34 2do1A2 GLU 42 HB2 0.02 0.01 0.11 -0.04 2.09 2.18 2do1A2 GLU 42 HB3 0.03 -0.06 0.12 -0.04 1.99 2.04 2do1A2 GLU 42 HG2 0.04 0.09 0.23 -0.04 2.34 2.66 2do1A2 GLU 42 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 2do1A2 GLU 43 H 0.03 0.43 -0.22 -0.55 8.60 8.30 2do1A2 GLU 43 HA -0.02 -0.06 0.31 -0.75 4.29 3.77 2do1A2 GLU 43 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 2do1A2 GLU 43 HB3 0.07 0.04 0.19 -0.04 1.99 2.24 2do1A2 GLU 43 HG2 -0.18 0.02 -0.24 -0.04 2.34 1.90 2do1A2 GLU 43 HG3 -0.05 -0.07 0.02 -0.04 2.34 2.20 2do1A2 HIS 44 H 0.09 0.43 -0.22 -0.55 8.41 8.17 2do1A2 HIS 44 HA -0.12 0.00 0.50 -0.75 4.63 4.26 2do1A2 HIS 44 HB2 -0.22 0.05 0.17 -0.04 3.26 3.22 2do1A2 HIS 44 HB3 -0.14 -0.08 0.02 -0.04 3.20 2.96 2do1A2 HIS 44 HD2 -0.56 0.09 0.13 -0.04 6.97 6.59 2do1A2 HIS 44 HE1 -0.07 -0.02 0.01 -0.04 7.75 7.63 2do1A2 ALA 45 H 0.04 0.52 0.04 -0.55 8.40 8.45 2do1A2 ALA 45 HA 0.02 0.02 0.79 -0.75 4.34 4.41 2do1A2 ALA 45 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2do1A2 GLU 46 H 0.00 0.09 0.13 -0.55 8.60 8.28 2do1A2 GLU 46 HA 0.00 0.16 0.43 -0.75 4.29 4.13 2do1A2 GLU 46 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 2do1A2 GLU 46 HB3 0.00 -0.07 0.21 -0.04 1.99 2.09 2do1A2 GLU 46 HG2 0.00 0.01 -0.29 -0.04 2.34 2.01 2do1A2 GLU 46 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 2do1A2 SER 47 H 0.01 0.37 0.37 -0.55 8.46 8.66 2do1A2 SER 47 HA 0.01 0.04 0.53 -0.75 4.49 4.32 2do1A2 SER 47 HB2 0.02 -0.08 -0.01 -0.04 3.95 3.83 2do1A2 SER 47 HB3 0.01 0.08 -0.32 -0.04 3.93 3.66 2do1A2 GLY 48 H 0.01 0.18 -0.03 -0.55 8.43 8.05 2do1A2 GLY 48 HA2 0.02 0.11 0.61 -0.51 4.01 4.24 2do1A2 GLY 48 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2do1A2 PRO 49 HA 0.01 -0.01 0.46 -0.51 4.44 4.40 2do1A2 PRO 49 HB2 0.01 0.10 -0.11 -0.04 2.28 2.24 2do1A2 PRO 49 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2do1A2 PRO 49 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 2do1A2 PRO 49 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2do1A2 PRO 49 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 2do1A2 PRO 49 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 2do1A2 SER 50 H 0.01 0.03 0.18 -0.55 8.46 8.13 2do1A2 SER 50 HA 0.01 0.23 0.73 -0.75 4.49 4.71 2do1A2 SER 50 HB2 0.02 0.01 0.01 -0.04 3.95 3.94 2do1A2 SER 50 HB3 0.02 0.06 0.04 -0.04 3.93 4.00 2do1A2 SER 51 H 0.01 -0.01 0.10 -0.55 8.46 8.00 2do1A2 SER 51 HA 0.01 0.04 0.44 -0.75 4.49 4.22 2do1A2 SER 51 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 2do1A2 SER 51 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 2do1A2 GLY 52 H 0.01 0.18 0.17 -0.55 8.43 8.24 2do1A2 GLY 52 HA2 0.00 0.21 0.54 -0.51 4.01 4.26 2do1A2 GLY 52 HA3 0.00 0.08 0.16 -0.51 4.01 3.74