============================================================================= 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 3.512 -6.544 -6.478 -99.200 -91.000 HIS 38 0.900 -9.091 -5.196 0.236 -99.200 -91.000 TYR 43 0.840 -5.103 7.261 2.843 -99.200 -91.000 HIS 47 0.900 -7.498 10.499 2.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2do1A5 GLY -2 HA2 0.00 0.01 0.20 -0.51 4.01 3.71 2do1A5 GLY -2 HA3 0.00 -0.04 0.15 -0.51 4.01 3.62 2do1A5 SER -1 H 0.00 0.04 0.12 -0.55 8.46 8.07 2do1A5 SER -1 HA 0.00 0.20 0.94 -0.75 4.49 4.88 2do1A5 SER -1 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 2do1A5 SER -1 HB3 0.01 0.04 -0.05 -0.04 3.93 3.89 2do1A5 SER 0 H 0.01 -0.00 0.15 -0.55 8.46 8.07 2do1A5 SER 0 HA 0.01 0.16 0.65 -0.75 4.49 4.56 2do1A5 SER 0 HB2 0.02 -0.00 0.10 -0.04 3.95 4.02 2do1A5 SER 0 HB3 0.01 -0.01 0.21 -0.04 3.93 4.10 2do1A5 GLY 1 H -0.00 0.43 0.11 -0.55 8.43 8.42 2do1A5 GLY 1 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 2do1A5 GLY 1 HA3 -0.01 0.14 0.69 -0.51 4.01 4.32 2do1A5 SER 2 H -0.00 0.15 -0.20 -0.55 8.46 7.85 2do1A5 SER 2 HA -0.00 0.05 0.36 -0.75 4.49 4.15 2do1A5 SER 2 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2do1A5 SER 2 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2do1A5 SER 3 H 0.00 0.14 0.01 -0.55 8.46 8.07 2do1A5 SER 3 HA 0.00 0.07 0.64 -0.75 4.49 4.45 2do1A5 SER 3 HB2 0.01 -0.03 0.03 -0.04 3.95 3.91 2do1A5 SER 3 HB3 0.00 -0.01 0.07 -0.04 3.93 3.96 2do1A5 GLY 4 H 0.00 0.08 0.10 -0.55 8.43 8.07 2do1A5 GLY 4 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 2do1A5 GLY 4 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2do1A5 VAL 5 H 0.00 0.09 0.09 -0.55 8.24 7.87 2do1A5 VAL 5 HA -0.02 0.21 0.73 -0.75 4.13 4.29 2do1A5 VAL 5 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 2do1A5 VAL 5 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 2do1A5 VAL 5 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 2do1A5 GLU 6 H -0.06 0.23 0.16 -0.55 8.60 8.38 2do1A5 GLU 6 HA -0.07 0.18 0.85 -0.75 4.29 4.50 2do1A5 GLU 6 HB2 -0.23 0.05 0.05 -0.04 2.09 1.91 2do1A5 GLU 6 HB3 -0.80 -0.21 0.03 -0.04 1.99 0.97 2do1A5 GLU 6 HG2 0.09 0.01 -0.07 -0.04 2.34 2.33 2do1A5 GLU 6 HG3 -0.02 0.12 -0.26 -0.04 2.34 2.15 2do1A5 LEU 7 H -0.12 0.07 0.15 -0.55 8.37 7.93 2do1A5 LEU 7 HA -0.06 0.25 0.80 -0.75 4.35 4.59 2do1A5 LEU 7 HB2 0.04 -0.07 0.10 -0.04 1.64 1.68 2do1A5 LEU 7 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 2do1A5 LEU 7 HG 0.00 -0.00 -0.19 -0.04 1.64 1.41 2do1A5 LEU 7 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 2do1A5 LEU 7 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2do1A5 HIS 8 H -0.06 -0.00 0.11 -0.55 8.41 7.91 2do1A5 HIS 8 HA 0.01 0.08 0.33 -0.75 4.63 4.29 2do1A5 HIS 8 HB2 0.00 0.07 -0.04 -0.04 3.26 3.26 2do1A5 HIS 8 HB3 0.01 0.01 0.09 -0.04 3.20 3.27 2do1A5 HIS 8 HD2 0.01 0.01 0.11 -0.04 6.97 7.06 2do1A5 HIS 8 HE1 0.00 0.08 -0.01 -0.04 7.75 7.78 2do1A5 LYS 9 H -0.88 -0.02 -0.19 -0.55 8.42 6.77 2do1A5 LYS 9 HA 0.04 0.01 0.25 -0.75 4.32 3.87 2do1A5 LYS 9 HB2 -0.27 -0.07 0.01 -0.04 1.87 1.50 2do1A5 LYS 9 HB3 -0.13 0.04 -0.10 -0.04 1.79 1.56 2do1A5 LYS 9 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 2do1A5 LYS 9 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.37 2do1A5 LYS 9 HD2 -0.03 0.02 -0.16 -0.04 1.69 1.48 2do1A5 LYS 9 HD3 -0.02 -0.01 -0.25 -0.04 1.68 1.36 2do1A5 LYS 9 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 2do1A5 LYS 9 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 2do1A5 LEU 10 H -0.11 0.02 -0.52 -0.55 8.37 7.22 2do1A5 LEU 10 HA -0.03 -0.09 0.35 -0.75 4.35 3.83 2do1A5 LEU 10 HB2 -0.04 0.25 0.06 -0.04 1.64 1.87 2do1A5 LEU 10 HB3 -0.02 -0.12 -0.02 -0.04 1.64 1.43 2do1A5 LEU 10 HG -0.06 0.00 0.01 -0.04 1.64 1.55 2do1A5 LEU 10 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 2do1A5 LEU 10 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2do1A5 LYS 11 H -0.01 0.02 0.21 -0.55 8.42 8.08 2do1A5 LYS 11 HA 0.00 0.23 0.51 -0.75 4.32 4.31 2do1A5 LYS 11 HB2 -0.00 -0.07 0.15 -0.04 1.87 1.91 2do1A5 LYS 11 HB3 0.00 -0.14 0.22 -0.04 1.79 1.83 2do1A5 LYS 11 HG2 0.00 0.07 0.11 -0.04 1.46 1.61 2do1A5 LYS 11 HG3 -0.00 0.07 0.13 -0.04 1.46 1.62 2do1A5 LYS 11 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.71 2do1A5 LYS 11 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 2do1A5 LYS 11 HE2 0.00 0.04 0.04 -0.04 2.99 3.04 2do1A5 LYS 11 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2do1A5 LEU 12 H 0.00 0.18 0.20 -0.55 8.37 8.22 2do1A5 LEU 12 HA 0.00 0.12 0.42 -0.75 4.35 4.14 2do1A5 LEU 12 HB2 0.00 0.02 0.20 -0.04 1.64 1.82 2do1A5 LEU 12 HB3 0.00 0.00 0.12 -0.04 1.64 1.73 2do1A5 LEU 12 HG -0.00 0.04 -0.08 -0.04 1.64 1.56 2do1A5 LEU 12 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 2do1A5 LEU 12 HD23 0.00 0.02 0.03 -0.04 0.89 0.89 2do1A5 ALA 13 H -0.00 0.09 -0.10 -0.55 8.40 7.84 2do1A5 ALA 13 HA -0.01 0.11 0.37 -0.75 4.34 4.06 2do1A5 ALA 13 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 2do1A5 GLU 14 H -0.01 0.04 -0.40 -0.55 8.60 7.69 2do1A5 GLU 14 HA -0.01 0.08 0.40 -0.75 4.29 4.00 2do1A5 GLU 14 HB2 -0.01 0.08 0.06 -0.04 2.09 2.17 2do1A5 GLU 14 HB3 -0.02 0.07 -0.05 -0.04 1.99 1.96 2do1A5 GLU 14 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.23 2do1A5 GLU 14 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2do1A5 LEU 15 H -0.01 0.50 -0.21 -0.55 8.37 8.10 2do1A5 LEU 15 HA -0.01 0.05 0.35 -0.75 4.35 3.99 2do1A5 LEU 15 HB2 -0.00 0.04 0.10 -0.04 1.64 1.74 2do1A5 LEU 15 HB3 0.00 -0.07 -0.07 -0.04 1.64 1.46 2do1A5 LEU 15 HG -0.00 0.28 -0.11 -0.04 1.64 1.77 2do1A5 LEU 15 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2do1A5 LEU 15 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 2do1A5 LYS 16 H -0.01 0.61 -0.14 -0.55 8.42 8.33 2do1A5 LYS 16 HA -0.02 0.01 0.35 -0.75 4.32 3.91 2do1A5 LYS 16 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 2do1A5 LYS 16 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 2do1A5 LYS 16 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 2do1A5 LYS 16 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.43 2do1A5 LYS 16 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.53 2do1A5 LYS 16 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 2do1A5 LYS 16 HE2 -0.01 0.22 0.08 -0.04 2.99 3.25 2do1A5 LYS 16 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 2do1A5 GLN 17 H -0.01 0.45 -0.25 -0.55 8.47 8.11 2do1A5 GLN 17 HA -0.02 0.02 0.40 -0.75 4.36 4.00 2do1A5 GLN 17 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 2do1A5 GLN 17 HB3 -0.01 0.15 0.17 -0.04 2.02 2.28 2do1A5 GLN 17 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.31 2do1A5 GLN 17 HG3 -0.02 0.02 -0.22 -0.04 2.39 2.14 2do1A5 GLN 17 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2do1A5 GLN 17 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 2do1A5 GLU 18 H -0.02 0.46 -0.24 -0.55 8.60 8.25 2do1A5 GLU 18 HA -0.03 0.03 0.40 -0.75 4.29 3.94 2do1A5 GLU 18 HB2 -0.02 0.13 0.13 -0.04 2.09 2.29 2do1A5 GLU 18 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.91 2do1A5 GLU 18 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 2do1A5 GLU 18 HG3 -0.02 0.17 0.11 -0.04 2.34 2.57 2do1A5 CYS 19 H -0.04 0.50 -0.18 -0.55 8.50 8.23 2do1A5 CYS 19 HA -0.11 0.02 0.36 -0.75 4.58 4.10 2do1A5 CYS 19 HB2 -0.04 0.14 0.07 -0.04 2.97 3.09 2do1A5 CYS 19 HB3 -0.06 -0.04 -0.27 -0.04 2.97 2.56 2do1A5 LEU 20 H -0.04 0.46 -0.26 -0.55 8.37 7.99 2do1A5 LEU 20 HA -0.05 0.04 0.43 -0.75 4.35 4.02 2do1A5 LEU 20 HB2 -0.03 0.08 0.15 -0.04 1.64 1.81 2do1A5 LEU 20 HB3 -0.03 0.07 0.09 -0.04 1.64 1.73 2do1A5 LEU 20 HG -0.03 -0.03 0.05 -0.04 1.64 1.60 2do1A5 LEU 20 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2do1A5 LEU 20 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 2do1A5 ALA 21 H -0.04 0.47 -0.13 -0.55 8.40 8.16 2do1A5 ALA 21 HA -0.03 0.03 0.44 -0.75 4.34 4.02 2do1A5 ALA 21 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2do1A5 ARG 22 H -0.10 0.43 -0.17 -0.55 8.46 8.07 2do1A5 ARG 22 HA -0.13 0.04 0.46 -0.75 4.34 3.97 2do1A5 ARG 22 HB2 -0.27 -0.03 0.10 -0.04 1.90 1.66 2do1A5 ARG 22 HB3 -0.65 -0.03 -0.03 -0.04 1.80 1.05 2do1A5 ARG 22 HG2 -0.06 -0.03 -0.01 -0.04 1.67 1.54 2do1A5 ARG 22 HG3 -0.09 0.23 0.05 -0.04 1.67 1.83 2do1A5 ARG 22 HD2 -0.17 -0.05 -0.07 -0.04 3.22 2.88 2do1A5 ARG 22 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 2do1A5 GLY 23 H -0.13 0.44 -0.21 -0.55 8.43 7.99 2do1A5 GLY 23 HA2 -0.08 0.04 0.29 -0.51 4.01 3.75 2do1A5 GLY 23 HA3 -0.11 0.12 0.79 -0.51 4.01 4.30 2do1A5 LEU 24 H -0.14 0.59 0.18 -0.55 8.37 8.45 2do1A5 LEU 24 HA -0.11 0.21 0.84 -0.75 4.35 4.53 2do1A5 LEU 24 HB2 -0.13 -0.05 -0.03 -0.04 1.64 1.39 2do1A5 LEU 24 HB3 -0.10 -0.09 0.06 -0.04 1.64 1.47 2do1A5 LEU 24 HG -0.45 0.02 -0.32 -0.04 1.64 0.84 2do1A5 LEU 24 HD13 -0.22 0.00 -0.17 -0.04 0.93 0.50 2do1A5 LEU 24 HD23 -0.17 0.02 -0.08 -0.04 0.89 0.62 2do1A5 GLU 25 H -0.05 0.15 0.10 -0.55 8.60 8.26 2do1A5 GLU 25 HA -0.03 0.12 0.62 -0.75 4.29 4.26 2do1A5 GLU 25 HB2 -0.02 0.05 0.11 -0.04 2.09 2.20 2do1A5 GLU 25 HB3 -0.01 0.01 0.19 -0.04 1.99 2.14 2do1A5 GLU 25 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 2do1A5 GLU 25 HG3 -0.01 -0.10 -0.08 -0.04 2.34 2.11 2do1A5 THR 26 H -0.02 0.26 0.10 -0.55 8.28 8.06 2do1A5 THR 26 HA -0.02 0.12 0.43 -0.75 4.39 4.17 2do1A5 THR 26 HB -0.01 -0.05 0.17 -0.04 4.32 4.38 2do1A5 THR 26 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 2do1A5 LYS 27 H -0.01 0.32 -0.92 -0.55 8.42 7.25 2do1A5 LYS 27 HA -0.00 0.16 0.87 -0.75 4.32 4.59 2do1A5 LYS 27 HB2 0.00 -0.00 -0.01 -0.04 1.87 1.82 2do1A5 LYS 27 HB3 -0.00 -0.01 -0.08 -0.04 1.79 1.65 2do1A5 LYS 27 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 2do1A5 LYS 27 HG3 -0.00 0.05 0.04 -0.04 1.46 1.51 2do1A5 LYS 27 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 2do1A5 LYS 27 HD3 0.01 0.01 -0.56 -0.04 1.68 1.10 2do1A5 LYS 27 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 2do1A5 LYS 27 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2do1A5 GLY 28 H 0.00 0.19 0.15 -0.55 8.43 8.23 2do1A5 GLY 28 HA2 0.01 0.02 0.29 -0.51 4.01 3.81 2do1A5 GLY 28 HA3 0.01 0.20 0.92 -0.51 4.01 4.63 2do1A5 ILE 29 H 0.01 0.09 0.16 -0.55 8.25 7.96 2do1A5 ILE 29 HA 0.00 0.30 0.84 -0.75 4.18 4.58 2do1A5 ILE 29 HB 0.00 -0.06 0.20 -0.04 1.89 1.99 2do1A5 ILE 29 HG12 0.00 0.09 0.09 -0.04 1.49 1.64 2do1A5 ILE 29 HG13 0.01 -0.38 -0.14 -0.04 1.21 0.66 2do1A5 ILE 29 HG23 0.00 0.04 -0.02 -0.04 0.93 0.91 2do1A5 ILE 29 HD13 -0.00 0.05 0.03 -0.04 0.88 0.91 2do1A5 LYS 30 H 0.01 0.21 0.16 -0.55 8.42 8.24 2do1A5 LYS 30 HA 0.01 0.12 0.35 -0.75 4.32 4.04 2do1A5 LYS 30 HB2 0.01 0.01 0.20 -0.04 1.87 2.05 2do1A5 LYS 30 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 2do1A5 LYS 30 HG2 0.03 0.04 -0.06 -0.04 1.46 1.43 2do1A5 LYS 30 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2do1A5 LYS 30 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 2do1A5 LYS 30 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2do1A5 LYS 30 HE2 0.03 0.33 0.04 -0.04 2.99 3.35 2do1A5 LYS 30 HE3 0.01 -0.26 0.02 -0.04 2.99 2.72 2do1A5 GLN 31 H 0.01 0.09 -0.16 -0.55 8.47 7.86 2do1A5 GLN 31 HA 0.02 0.09 0.37 -0.75 4.36 4.09 2do1A5 GLN 31 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 2do1A5 GLN 31 HB3 -0.02 0.01 -0.00 -0.04 2.02 1.97 2do1A5 GLN 31 HG2 -0.07 0.01 -0.04 -0.04 2.40 2.26 2do1A5 GLN 31 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 2do1A5 GLN 31 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 2do1A5 GLN 31 HE22 -0.06 0.04 -0.02 -0.04 7.69 7.62 2do1A5 ASP 32 H 0.02 -0.00 -0.32 -0.55 8.40 7.55 2do1A5 ASP 32 HA 0.07 0.05 0.40 -0.75 4.63 4.40 2do1A5 ASP 32 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 2do1A5 ASP 32 HB3 0.03 0.24 0.08 -0.04 2.70 3.01 2do1A5 LEU 33 H 0.03 0.53 -0.24 -0.55 8.37 8.15 2do1A5 LEU 33 HA 0.01 0.11 0.34 -0.75 4.35 4.07 2do1A5 LEU 33 HB2 0.02 0.09 0.06 -0.04 1.64 1.76 2do1A5 LEU 33 HB3 0.01 -0.01 -0.16 -0.04 1.64 1.43 2do1A5 LEU 33 HG 0.01 0.02 -0.33 -0.04 1.64 1.30 2do1A5 LEU 33 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.69 2do1A5 LEU 33 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 2do1A5 ILE 34 H 0.04 0.60 -0.06 -0.55 8.25 8.28 2do1A5 ILE 34 HA 0.04 0.04 0.38 -0.75 4.18 3.88 2do1A5 ILE 34 HB 0.06 0.05 0.12 -0.04 1.89 2.07 2do1A5 ILE 34 HG12 0.04 -0.04 -0.15 -0.04 1.49 1.30 2do1A5 ILE 34 HG13 0.04 0.09 0.00 -0.04 1.21 1.30 2do1A5 ILE 34 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.81 2do1A5 ILE 34 HD13 0.06 -0.05 -0.14 -0.04 0.88 0.71 2do1A5 HIS 35 H 0.14 0.70 -0.12 -0.55 8.41 8.58 2do1A5 HIS 35 HA 0.02 -0.01 0.39 -0.75 4.63 4.27 2do1A5 HIS 35 HB2 0.01 0.13 0.14 -0.04 3.26 3.50 2do1A5 HIS 35 HB3 0.01 0.08 0.09 -0.04 3.20 3.34 2do1A5 HIS 35 HD2 0.02 -0.03 0.05 -0.04 6.97 6.97 2do1A5 HIS 35 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2do1A5 ARG 36 H 0.07 0.49 -0.24 -0.55 8.46 8.23 2do1A5 ARG 36 HA -0.05 0.01 0.45 -0.75 4.34 3.99 2do1A5 ARG 36 HB2 0.01 0.15 0.18 -0.04 1.90 2.21 2do1A5 ARG 36 HB3 -0.01 0.07 0.08 -0.04 1.80 1.91 2do1A5 ARG 36 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.54 2do1A5 ARG 36 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 2do1A5 ARG 36 HD2 -0.03 0.16 0.05 -0.04 3.22 3.36 2do1A5 ARG 36 HD3 -0.04 -0.25 0.11 -0.04 3.22 2.99 2do1A5 LEU 37 H 0.02 0.54 -0.14 -0.55 8.37 8.24 2do1A5 LEU 37 HA 0.03 0.03 0.35 -0.75 4.35 4.01 2do1A5 LEU 37 HB2 0.03 0.08 0.16 -0.04 1.64 1.87 2do1A5 LEU 37 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.58 2do1A5 LEU 37 HG -0.00 0.20 0.06 -0.04 1.64 1.85 2do1A5 LEU 37 HD13 0.01 -0.04 -0.19 -0.04 0.93 0.66 2do1A5 LEU 37 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2do1A5 GLN 38 H 0.04 0.59 -0.18 -0.55 8.47 8.37 2do1A5 GLN 38 HA 0.04 0.03 0.44 -0.75 4.36 4.12 2do1A5 GLN 38 HB2 0.06 0.13 0.17 -0.04 2.15 2.47 2do1A5 GLN 38 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.97 2do1A5 GLN 38 HG2 0.05 -0.01 0.03 -0.04 2.40 2.42 2do1A5 GLN 38 HG3 0.06 0.03 0.02 -0.04 2.39 2.47 2do1A5 GLN 38 HE21 0.06 -0.02 -0.00 -0.04 6.97 6.97 2do1A5 GLN 38 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.69 2do1A5 ALA 39 H -0.04 0.58 -0.06 -0.55 8.40 8.33 2do1A5 ALA 39 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 2do1A5 ALA 39 HB3 -0.11 0.06 0.11 -0.04 1.41 1.44 2do1A5 TYR 40 H 0.10 0.62 -0.22 -0.55 8.29 8.23 2do1A5 TYR 40 HA -0.06 0.01 0.43 -0.75 4.56 4.18 2do1A5 TYR 40 HB2 -0.10 -0.03 0.06 -0.04 3.06 2.95 2do1A5 TYR 40 HB3 -0.08 0.11 0.11 -0.04 2.98 3.08 2do1A5 TYR 40 HD2 -0.19 -0.00 -0.08 -0.04 7.15 6.84 2do1A5 TYR 40 HE2 -0.55 -0.00 -0.03 -0.04 6.85 6.23 2do1A5 LEU 41 H 0.07 0.42 -0.25 -0.55 8.37 8.06 2do1A5 LEU 41 HA -0.10 0.05 0.34 -0.75 4.35 3.88 2do1A5 LEU 41 HB2 0.02 0.12 0.23 -0.04 1.64 1.97 2do1A5 LEU 41 HB3 0.00 -0.06 -0.03 -0.04 1.64 1.51 2do1A5 LEU 41 HG 0.11 0.16 0.07 -0.04 1.64 1.94 2do1A5 LEU 41 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.80 2do1A5 LEU 41 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2do1A5 GLU 42 H -0.02 0.54 -0.12 -0.55 8.60 8.45 2do1A5 GLU 42 HA -0.02 0.01 0.38 -0.75 4.29 3.90 2do1A5 GLU 42 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.02 2do1A5 GLU 42 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.99 2do1A5 GLU 42 HG2 -0.02 0.06 0.21 -0.04 2.34 2.55 2do1A5 GLU 42 HG3 -0.02 0.11 -0.01 -0.04 2.34 2.37 2do1A5 GLU 43 H -0.05 0.39 -0.31 -0.55 8.60 8.08 2do1A5 GLU 43 HA -0.02 0.00 0.48 -0.75 4.29 4.00 2do1A5 GLU 43 HB2 -0.03 0.07 0.23 -0.04 2.09 2.32 2do1A5 GLU 43 HB3 0.08 -0.05 0.01 -0.04 1.99 1.99 2do1A5 GLU 43 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 2do1A5 GLU 43 HG3 -0.00 0.21 0.08 -0.04 2.34 2.59 2do1A5 HIS 44 H -0.17 0.73 -0.03 -0.55 8.41 8.39 2do1A5 HIS 44 HA -0.16 0.08 0.59 -0.75 4.63 4.38 2do1A5 HIS 44 HB2 -0.79 0.14 0.15 -0.04 3.26 2.72 2do1A5 HIS 44 HB3 -0.27 -0.07 0.21 -0.04 3.20 3.02 2do1A5 HIS 44 HD2 -0.21 -0.07 -0.13 -0.04 6.97 6.51 2do1A5 HIS 44 HE1 0.15 -0.01 0.01 -0.04 7.75 7.85 2do1A5 ALA 45 H -0.05 0.33 -1.00 -0.55 8.40 7.12 2do1A5 ALA 45 HA -0.03 0.03 0.46 -0.75 4.34 4.03 2do1A5 ALA 45 HB3 -0.03 0.05 0.02 -0.04 1.41 1.41 2do1A5 GLU 46 H -0.02 0.12 0.17 -0.55 8.60 8.33 2do1A5 GLU 46 HA -0.03 0.19 0.94 -0.75 4.29 4.64 2do1A5 GLU 46 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.04 2do1A5 GLU 46 HB3 -0.01 0.09 0.04 -0.04 1.99 2.07 2do1A5 GLU 46 HG2 -0.01 -0.01 0.22 -0.04 2.34 2.50 2do1A5 GLU 46 HG3 -0.01 -0.06 0.10 -0.04 2.34 2.34 2do1A5 SER 47 H -0.02 0.37 0.20 -0.55 8.46 8.46 2do1A5 SER 47 HA -0.01 0.07 0.62 -0.75 4.49 4.41 2do1A5 SER 47 HB2 -0.02 0.10 -0.15 -0.04 3.95 3.84 2do1A5 SER 47 HB3 -0.01 -0.20 0.00 -0.04 3.93 3.67 2do1A5 GLY 48 H -0.01 0.02 0.11 -0.55 8.43 8.01 2do1A5 GLY 48 HA2 -0.01 0.28 0.93 -0.51 4.01 4.70 2do1A5 GLY 48 HA3 -0.01 0.04 0.41 -0.51 4.01 3.94 2do1A5 PRO 49 HA -0.01 0.17 0.41 -0.51 4.44 4.50 2do1A5 PRO 49 HB2 -0.00 0.06 0.02 -0.04 2.28 2.31 2do1A5 PRO 49 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 2do1A5 PRO 49 HG2 -0.00 -0.14 0.07 -0.04 2.03 1.92 2do1A5 PRO 49 HG3 -0.00 0.10 0.09 -0.04 2.03 2.17 2do1A5 PRO 49 HD2 -0.01 -0.02 0.27 -0.04 3.68 3.89 2do1A5 PRO 49 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 2do1A5 SER 50 H -0.01 -0.08 -0.56 -0.55 8.46 7.27 2do1A5 SER 50 HA -0.01 -0.02 0.17 -0.75 4.49 3.88 2do1A5 SER 50 HB2 -0.01 0.25 -0.08 -0.04 3.95 4.07 2do1A5 SER 50 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 2do1A5 SER 51 H -0.00 -0.06 -0.20 -0.55 8.46 7.65 2do1A5 SER 51 HA -0.00 0.18 0.38 -0.75 4.49 4.29 2do1A5 SER 51 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.91 2do1A5 SER 51 HB3 -0.00 -0.08 0.01 -0.04 3.93 3.82 2do1A5 GLY 52 H -0.00 -0.03 -0.16 -0.55 8.43 7.69 2do1A5 GLY 52 HA2 -0.00 0.12 0.04 -0.51 4.01 3.65 2do1A5 GLY 52 HA3 -0.00 0.19 0.40 -0.51 4.01 4.09