============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 41 0.900 -22.235 -14.451 67.457 -99.200 -91.000 HIS 46 0.900 -5.848 -4.438 56.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o9yD1 ALA 11 HA -0.00 0.00 0.17 -0.75 4.34 3.76 1o9yD1 ALA 11 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1o9yD1 LEU 12 H -0.01 0.25 0.11 -0.55 8.37 8.18 1o9yD1 LEU 12 HA -0.01 0.11 0.56 -0.75 4.35 4.26 1o9yD1 LEU 12 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1o9yD1 LEU 12 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1o9yD1 LEU 12 HG -0.01 0.01 0.06 -0.04 1.64 1.65 1o9yD1 LEU 12 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1o9yD1 LEU 12 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 1o9yD1 ASP 13 H -0.01 0.15 -0.11 -0.55 8.40 7.88 1o9yD1 ASP 13 HA -0.01 0.09 0.46 -0.75 4.63 4.41 1o9yD1 ASP 13 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 1o9yD1 ASP 13 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.66 1o9yD1 SER 14 H -0.01 0.22 -0.77 -0.55 8.46 7.36 1o9yD1 SER 14 HA -0.01 0.09 0.43 -0.75 4.49 4.25 1o9yD1 SER 14 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 1o9yD1 SER 14 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 1o9yD1 LEU 15 H -0.01 0.40 -0.49 -0.55 8.37 7.72 1o9yD1 LEU 15 HA -0.01 -0.04 0.43 -0.75 4.35 3.99 1o9yD1 LEU 15 HB2 -0.02 0.31 0.18 -0.04 1.64 2.06 1o9yD1 LEU 15 HB3 -0.03 -0.05 -0.11 -0.04 1.64 1.42 1o9yD1 LEU 15 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 1o9yD1 LEU 15 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.86 1o9yD1 LEU 15 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 1o9yD1 ALA 16 H 0.00 0.10 0.20 -0.55 8.40 8.16 1o9yD1 ALA 16 HA 0.00 0.11 0.67 -0.75 4.34 4.36 1o9yD1 ALA 16 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1o9yD1 LEU 17 H 0.01 0.21 0.16 -0.55 8.37 8.21 1o9yD1 LEU 17 HA 0.06 0.13 0.83 -0.75 4.35 4.62 1o9yD1 LEU 17 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.61 1o9yD1 LEU 17 HB3 0.02 0.01 -0.10 -0.04 1.64 1.53 1o9yD1 LEU 17 HG -0.06 0.12 -0.28 -0.04 1.64 1.38 1o9yD1 LEU 17 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.73 1o9yD1 LEU 17 HD23 -0.32 -0.00 -0.10 -0.04 0.89 0.43 1o9yD1 ASP 18 H 0.14 0.16 0.13 -0.55 8.40 8.28 1o9yD1 ASP 18 HA 0.04 0.11 0.77 -0.75 4.63 4.80 1o9yD1 ASP 18 HB2 0.03 -0.04 0.20 -0.04 2.71 2.85 1o9yD1 ASP 18 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 1o9yD1 LEU 19 H 0.04 0.20 0.20 -0.55 8.37 8.27 1o9yD1 LEU 19 HA 0.06 0.34 1.07 -0.75 4.35 5.08 1o9yD1 LEU 19 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 1o9yD1 LEU 19 HB3 0.04 0.00 -0.01 -0.04 1.64 1.64 1o9yD1 LEU 19 HG 0.06 0.06 -0.29 -0.04 1.64 1.43 1o9yD1 LEU 19 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1o9yD1 LEU 19 HD23 0.11 0.01 -0.27 -0.04 0.89 0.69 1o9yD1 THR 20 H 0.02 0.64 0.37 -0.55 8.28 8.75 1o9yD1 THR 20 HA 0.01 0.17 0.91 -0.75 4.39 4.73 1o9yD1 THR 20 HB 0.00 0.07 0.05 -0.04 4.32 4.40 1o9yD1 THR 20 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 1o9yD1 LEU 21 H 0.01 0.16 0.14 -0.55 8.37 8.13 1o9yD1 LEU 21 HA 0.01 0.27 0.93 -0.75 4.35 4.81 1o9yD1 LEU 21 HB2 0.01 -0.03 0.12 -0.04 1.64 1.69 1o9yD1 LEU 21 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 1o9yD1 LEU 21 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 1o9yD1 LEU 21 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1o9yD1 LEU 21 HD23 0.00 -0.00 -0.17 -0.04 0.89 0.68 1o9yD1 ARG 22 H 0.01 0.82 0.30 -0.55 8.46 9.05 1o9yD1 ARG 22 HA 0.01 0.16 0.95 -0.75 4.34 4.70 1o9yD1 ARG 22 HB2 0.01 0.03 -0.08 -0.04 1.90 1.82 1o9yD1 ARG 22 HB3 0.01 -0.07 0.12 -0.04 1.80 1.82 1o9yD1 ARG 22 HG2 0.01 -0.10 -0.08 -0.04 1.67 1.46 1o9yD1 ARG 22 HG3 0.00 0.05 0.08 -0.04 1.67 1.77 1o9yD1 ARG 22 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.07 1o9yD1 ARG 22 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1o9yD1 CYS 23 H 0.01 0.23 0.10 -0.55 8.50 8.29 1o9yD1 CYS 23 HA 0.02 0.25 0.82 -0.75 4.58 4.92 1o9yD1 CYS 23 HB2 0.01 -0.00 0.06 -0.04 2.97 3.00 1o9yD1 CYS 23 HB3 0.01 0.00 0.19 -0.04 2.97 3.13 1o9yD1 GLY 24 H 0.01 0.06 -0.27 -0.55 8.43 7.69 1o9yD1 GLY 24 HA2 0.01 0.09 0.16 -0.51 4.01 3.76 1o9yD1 GLY 24 HA3 0.01 0.19 0.80 -0.51 4.01 4.51 1o9yD1 GLU 25 H 0.00 0.57 0.31 -0.55 8.60 8.94 1o9yD1 GLU 25 HA 0.00 0.13 0.60 -0.75 4.29 4.28 1o9yD1 GLU 25 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 1o9yD1 GLU 25 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1o9yD1 GLU 25 HG2 0.00 0.08 -0.10 -0.04 2.34 2.28 1o9yD1 GLU 25 HG3 0.00 -0.06 -0.18 -0.04 2.34 2.06 1o9yD1 LEU 26 H 0.00 0.32 0.20 -0.55 8.37 8.35 1o9yD1 LEU 26 HA 0.00 0.06 0.44 -0.75 4.35 4.10 1o9yD1 LEU 26 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 1o9yD1 LEU 26 HB3 0.00 0.19 0.13 -0.04 1.64 1.93 1o9yD1 LEU 26 HG 0.00 -0.09 -0.13 -0.04 1.64 1.38 1o9yD1 LEU 26 HD13 0.00 -0.01 -0.29 -0.04 0.93 0.59 1o9yD1 LEU 26 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 1o9yD1 ARG 27 H -0.00 0.21 0.15 -0.55 8.46 8.27 1o9yD1 ARG 27 HA -0.00 0.18 0.94 -0.75 4.34 4.71 1o9yD1 ARG 27 HB2 -0.00 0.04 -0.03 -0.04 1.90 1.87 1o9yD1 ARG 27 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 1o9yD1 ARG 27 HG2 -0.00 -0.04 -0.36 -0.04 1.67 1.23 1o9yD1 ARG 27 HG3 -0.00 0.03 -0.05 -0.04 1.67 1.61 1o9yD1 ARG 27 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1o9yD1 ARG 27 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1o9yD1 LEU 28 H -0.00 0.31 0.15 -0.55 8.37 8.28 1o9yD1 LEU 28 HA -0.00 0.11 0.73 -0.75 4.35 4.43 1o9yD1 LEU 28 HB2 -0.00 0.01 0.01 -0.04 1.64 1.63 1o9yD1 LEU 28 HB3 -0.00 0.02 -0.04 -0.04 1.64 1.57 1o9yD1 LEU 28 HG -0.00 -0.02 -0.36 -0.04 1.64 1.22 1o9yD1 LEU 28 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 1o9yD1 LEU 28 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1o9yD1 THR 29 H -0.00 0.12 0.11 -0.55 8.28 7.96 1o9yD1 THR 29 HA -0.00 0.18 0.63 -0.75 4.39 4.45 1o9yD1 THR 29 HB -0.00 -0.03 0.20 -0.04 4.32 4.44 1o9yD1 THR 29 HG23 -0.00 0.05 0.06 -0.04 1.22 1.29 1o9yD1 LEU 30 H -0.00 0.19 0.18 -0.55 8.37 8.19 1o9yD1 LEU 30 HA -0.00 0.17 0.48 -0.75 4.35 4.24 1o9yD1 LEU 30 HB2 -0.00 -0.00 0.19 -0.04 1.64 1.78 1o9yD1 LEU 30 HB3 -0.00 0.03 0.00 -0.04 1.64 1.63 1o9yD1 LEU 30 HG -0.00 0.03 -0.00 -0.04 1.64 1.63 1o9yD1 LEU 30 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1o9yD1 LEU 30 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 1o9yD1 ALA 31 H -0.00 0.05 -0.08 -0.55 8.40 7.82 1o9yD1 ALA 31 HA -0.00 0.15 0.42 -0.75 4.34 4.16 1o9yD1 ALA 31 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1o9yD1 GLU 32 H -0.00 -0.02 -0.25 -0.55 8.60 7.78 1o9yD1 GLU 32 HA -0.00 0.09 0.38 -0.75 4.29 4.01 1o9yD1 GLU 32 HB2 -0.00 -0.06 0.12 -0.04 2.09 2.10 1o9yD1 GLU 32 HB3 -0.00 0.09 -0.03 -0.04 1.99 2.01 1o9yD1 GLU 32 HG2 -0.00 0.09 0.03 -0.04 2.34 2.42 1o9yD1 GLU 32 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.27 1o9yD1 LEU 33 H -0.00 0.49 -0.26 -0.55 8.37 8.05 1o9yD1 LEU 33 HA -0.00 0.02 0.37 -0.75 4.35 3.99 1o9yD1 LEU 33 HB2 -0.00 0.13 0.09 -0.04 1.64 1.81 1o9yD1 LEU 33 HB3 -0.00 0.07 -0.02 -0.04 1.64 1.64 1o9yD1 LEU 33 HG -0.00 -0.03 -0.01 -0.04 1.64 1.55 1o9yD1 LEU 33 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1o9yD1 LEU 33 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 1o9yD1 ARG 34 H -0.00 0.25 -0.49 -0.55 8.46 7.67 1o9yD1 ARG 34 HA -0.00 0.08 0.59 -0.75 4.34 4.25 1o9yD1 ARG 34 HB2 -0.00 0.10 0.21 -0.04 1.90 2.16 1o9yD1 ARG 34 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.70 1o9yD1 ARG 34 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 1o9yD1 ARG 34 HG3 -0.00 0.06 0.02 -0.04 1.67 1.70 1o9yD1 ARG 34 HD2 -0.00 -0.07 -0.05 -0.04 3.22 3.06 1o9yD1 ARG 34 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1o9yD1 ARG 35 H -0.00 0.31 -0.07 -0.55 8.46 8.15 1o9yD1 ARG 35 HA -0.00 0.07 0.56 -0.75 4.34 4.21 1o9yD1 ARG 35 HB2 -0.00 0.03 0.10 -0.04 1.90 1.99 1o9yD1 ARG 35 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.80 1o9yD1 ARG 35 HG2 -0.00 -0.00 0.01 -0.04 1.67 1.63 1o9yD1 ARG 35 HG3 -0.00 0.11 -0.01 -0.04 1.67 1.73 1o9yD1 ARG 35 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.18 1o9yD1 ARG 35 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1o9yD1 LEU 36 H -0.00 0.18 -0.66 -0.55 8.37 7.35 1o9yD1 LEU 36 HA -0.00 -0.05 0.32 -0.75 4.35 3.86 1o9yD1 LEU 36 HB2 -0.00 0.04 0.07 -0.04 1.64 1.71 1o9yD1 LEU 36 HB3 -0.00 0.13 0.10 -0.04 1.64 1.83 1o9yD1 LEU 36 HG -0.00 0.01 -0.18 -0.04 1.64 1.43 1o9yD1 LEU 36 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1o9yD1 LEU 36 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1o9yD1 ASP 37 H 0.00 0.13 0.21 -0.55 8.40 8.20 1o9yD1 ASP 37 HA -0.00 0.19 0.74 -0.75 4.63 4.81 1o9yD1 ASP 37 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.74 1o9yD1 ASP 37 HB3 -0.00 0.10 -0.04 -0.04 2.70 2.72 1o9yD1 ALA 38 H -0.00 0.14 0.14 -0.55 8.40 8.13 1o9yD1 ALA 38 HA 0.00 0.02 0.46 -0.75 4.34 4.07 1o9yD1 ALA 38 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 1o9yD1 GLY 39 H 0.00 0.17 0.17 -0.55 8.43 8.22 1o9yD1 GLY 39 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1o9yD1 GLY 39 HA3 0.00 0.16 0.66 -0.51 4.01 4.32 1o9yD1 THR 40 H 0.00 0.41 -0.26 -0.55 8.28 7.88 1o9yD1 THR 40 HA 0.00 -0.01 0.44 -0.75 4.39 4.06 1o9yD1 THR 40 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1o9yD1 THR 40 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.00 1o9yD1 ILE 41 H 0.00 0.15 0.19 -0.55 8.25 8.03 1o9yD1 ILE 41 HA 0.00 0.15 0.89 -0.75 4.18 4.47 1o9yD1 ILE 41 HB 0.00 -0.05 0.15 -0.04 1.89 1.96 1o9yD1 ILE 41 HG12 0.00 0.05 -0.08 -0.04 1.49 1.42 1o9yD1 ILE 41 HG13 0.00 0.10 0.01 -0.04 1.21 1.28 1o9yD1 ILE 41 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 1o9yD1 ILE 41 HD13 0.00 -0.02 0.01 -0.04 0.88 0.84 1o9yD1 LEU 42 H 0.00 0.20 0.04 -0.55 8.37 8.06 1o9yD1 LEU 42 HA 0.00 0.13 0.90 -0.75 4.35 4.63 1o9yD1 LEU 42 HB2 0.00 -0.00 -0.02 -0.04 1.64 1.58 1o9yD1 LEU 42 HB3 0.00 0.07 -0.03 -0.04 1.64 1.64 1o9yD1 LEU 42 HG 0.00 -0.00 -0.25 -0.04 1.64 1.34 1o9yD1 LEU 42 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 1o9yD1 LEU 42 HD23 0.00 0.02 -0.12 -0.04 0.89 0.76 1o9yD1 GLU 43 H 0.00 0.11 0.13 -0.55 8.60 8.29 1o9yD1 GLU 43 HA 0.00 0.07 0.63 -0.75 4.29 4.24 1o9yD1 GLU 43 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1o9yD1 GLU 43 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 1o9yD1 GLU 43 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.17 1o9yD1 GLU 43 HG3 0.00 0.10 -0.08 -0.04 2.34 2.33 1o9yD1 VAL 44 H 0.00 0.16 0.20 -0.55 8.24 8.05 1o9yD1 VAL 44 HA 0.00 0.20 0.91 -0.75 4.13 4.48 1o9yD1 VAL 44 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1o9yD1 VAL 44 HG13 0.01 0.06 -0.02 -0.04 0.97 0.97 1o9yD1 VAL 44 HG23 0.01 0.03 -0.11 -0.04 0.95 0.83 1o9yD1 THR 45 H 0.00 0.68 0.38 -0.55 8.28 8.79 1o9yD1 THR 45 HA 0.00 0.22 1.06 -0.75 4.39 4.92 1o9yD1 THR 45 HB 0.00 0.00 -0.03 -0.04 4.32 4.25 1o9yD1 THR 45 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 1o9yD1 GLY 46 H -0.00 0.15 0.13 -0.55 8.43 8.16 1o9yD1 GLY 46 HA2 -0.00 0.01 0.29 -0.51 4.01 3.79 1o9yD1 GLY 46 HA3 -0.00 0.08 0.28 -0.51 4.01 3.86 1o9yD1 ILE 47 H 0.00 0.22 -0.28 -0.55 8.25 7.64 1o9yD1 ILE 47 HA -0.01 0.03 0.53 -0.75 4.18 3.97 1o9yD1 ILE 47 HB 0.01 -0.02 -0.50 -0.04 1.89 1.34 1o9yD1 ILE 47 HG12 0.06 0.16 -0.34 -0.04 1.49 1.32 1o9yD1 ILE 47 HG13 0.05 0.00 -0.06 -0.04 1.21 1.16 1o9yD1 ILE 47 HG23 0.03 0.01 -0.47 -0.04 0.93 0.46 1o9yD1 ILE 47 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 1o9yD1 SER 48 H -0.07 0.09 0.05 -0.55 8.46 7.99 1o9yD1 SER 48 HA 0.01 0.10 0.69 -0.75 4.49 4.54 1o9yD1 SER 48 HB2 -0.03 0.11 -0.06 -0.04 3.95 3.93 1o9yD1 SER 48 HB3 -0.04 0.01 0.11 -0.04 3.93 3.97 1o9yD1 PRO 49 HA 0.06 0.09 0.50 -0.51 4.44 4.58 1o9yD1 PRO 49 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 1o9yD1 PRO 49 HB3 0.03 0.03 0.13 -0.04 2.02 2.16 1o9yD1 PRO 49 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1o9yD1 PRO 49 HG3 0.03 0.08 0.13 -0.04 2.03 2.22 1o9yD1 PRO 49 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 1o9yD1 PRO 49 HD3 0.03 0.18 0.29 -0.04 3.65 4.11 1o9yD1 GLY 50 H 0.02 0.15 0.19 -0.55 8.43 8.24 1o9yD1 GLY 50 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.83 1o9yD1 GLY 50 HA3 -0.10 0.10 0.62 -0.51 4.01 4.12 1o9yD1 HIS 51 H 0.11 0.26 -0.18 -0.55 8.41 8.05 1o9yD1 HIS 51 HA 0.00 0.11 1.14 -0.75 4.63 5.13 1o9yD1 HIS 51 HB2 0.00 0.32 0.04 -0.04 3.26 3.58 1o9yD1 HIS 51 HB3 0.00 -0.03 0.14 -0.04 3.20 3.27 1o9yD1 HIS 51 HD2 0.00 0.02 -0.13 -0.04 6.97 6.82 1o9yD1 HIS 51 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 1o9yD1 ALA 52 H 0.11 0.69 0.38 -0.55 8.40 9.03 1o9yD1 ALA 52 HA 0.05 0.23 0.65 -0.75 4.34 4.51 1o9yD1 ALA 52 HB3 0.02 -0.01 -0.20 -0.04 1.41 1.18 1o9yD1 THR 53 H 0.03 0.57 0.37 -0.55 8.28 8.70 1o9yD1 THR 53 HA 0.03 0.17 1.13 -0.75 4.39 4.97 1o9yD1 THR 53 HB 0.02 0.05 0.14 -0.04 4.32 4.49 1o9yD1 THR 53 HG23 0.02 -0.01 0.02 -0.04 1.22 1.20 1o9yD1 LEU 54 H 0.02 0.68 0.30 -0.55 8.37 8.83 1o9yD1 LEU 54 HA 0.02 0.28 0.91 -0.75 4.35 4.81 1o9yD1 LEU 54 HB2 0.02 -0.01 -0.07 -0.04 1.64 1.54 1o9yD1 LEU 54 HB3 0.02 -0.11 0.14 -0.04 1.64 1.65 1o9yD1 LEU 54 HG 0.03 0.00 -0.21 -0.04 1.64 1.42 1o9yD1 LEU 54 HD13 0.02 0.04 -0.13 -0.04 0.93 0.82 1o9yD1 LEU 54 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.76 1o9yD1 CYS 55 H 0.02 0.77 0.34 -0.55 8.50 9.09 1o9yD1 CYS 55 HA 0.04 0.24 1.03 -0.75 4.58 5.13 1o9yD1 CYS 55 HB2 0.01 -0.03 -0.05 -0.04 2.97 2.86 1o9yD1 CYS 55 HB3 0.01 0.18 -0.29 -0.04 2.97 2.83 1o9yD1 HIS 56 H 0.10 0.68 0.19 -0.55 8.41 8.84 1o9yD1 HIS 56 HA 0.00 0.24 0.89 -0.75 4.63 5.01 1o9yD1 HIS 56 HB2 0.00 0.01 0.01 -0.04 3.26 3.24 1o9yD1 HIS 56 HB3 0.00 -0.01 0.16 -0.04 3.20 3.31 1o9yD1 HIS 56 HD2 0.00 0.10 -0.03 -0.04 6.97 6.99 1o9yD1 HIS 56 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 1o9yD1 GLY 57 H -0.26 0.24 0.05 -0.55 8.43 7.92 1o9yD1 GLY 57 HA2 -0.13 0.06 0.31 -0.51 4.01 3.73 1o9yD1 GLY 57 HA3 -0.17 0.01 0.58 -0.51 4.01 3.92 1o9yD1 GLU 58 H -0.04 0.14 0.22 -0.55 8.60 8.38 1o9yD1 GLU 58 HA -0.01 0.18 0.60 -0.75 4.29 4.30 1o9yD1 GLN 59 H 0.02 0.56 -0.17 -0.55 8.47 8.33 1o9yD1 GLN 59 HA 0.02 0.15 0.90 -0.75 4.36 4.68 1o9yD1 GLN 59 HB2 0.08 0.04 0.12 -0.04 2.15 2.36 1o9yD1 GLN 59 HB3 0.04 0.08 -0.00 -0.04 2.02 2.10 1o9yD1 GLN 59 HG2 0.03 0.02 -0.07 -0.04 2.40 2.34 1o9yD1 GLN 59 HG3 0.04 -0.11 -0.03 -0.04 2.39 2.26 1o9yD1 GLN 59 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 1o9yD1 GLN 59 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.67 1o9yD1 VAL 60 H 0.02 0.14 0.18 -0.55 8.24 8.03 1o9yD1 VAL 60 HA 0.02 0.15 0.60 -0.75 4.13 4.14 1o9yD1 VAL 60 HB 0.01 -0.02 0.16 -0.04 2.12 2.23 1o9yD1 VAL 60 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1o9yD1 VAL 60 HG23 0.01 0.01 -0.01 -0.04 0.95 0.93 1o9yD1 VAL 61 H 0.03 0.71 0.50 -0.55 8.24 8.93 1o9yD1 VAL 61 HA 0.01 0.25 0.97 -0.75 4.13 4.60 1o9yD1 VAL 61 HB 0.01 -0.02 0.14 -0.04 2.12 2.20 1o9yD1 VAL 61 HG13 0.02 0.01 -0.10 -0.04 0.97 0.87 1o9yD1 VAL 61 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 1o9yD1 ALA 62 H 0.02 0.31 0.38 -0.55 8.40 8.57 1o9yD1 ALA 62 HA 0.01 0.07 0.60 -0.75 4.34 4.27 1o9yD1 ALA 62 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1o9yD1 GLU 63 H 0.02 0.70 0.44 -0.55 8.60 9.21 1o9yD1 GLU 63 HA 0.03 0.21 1.09 -0.75 4.29 4.87 1o9yD1 GLU 63 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 1o9yD1 GLU 63 HB3 0.02 0.08 0.15 -0.04 1.99 2.20 1o9yD1 GLU 63 HG2 0.01 0.04 -0.17 -0.04 2.34 2.17 1o9yD1 GLU 63 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 1o9yD1 GLY 64 H 0.07 0.79 0.43 -0.55 8.43 9.17 1o9yD1 GLY 64 HA2 0.06 -0.01 0.56 -0.51 4.01 4.11 1o9yD1 GLY 64 HA3 0.03 0.03 0.28 -0.51 4.01 3.84 1o9yD1 GLU 65 H 0.00 0.59 0.28 -0.55 8.60 8.93 1o9yD1 GLU 65 HA -0.20 0.20 1.02 -0.75 4.29 4.56 1o9yD1 GLU 65 HB2 -0.05 -0.03 0.12 -0.04 2.09 2.10 1o9yD1 GLU 65 HB3 -0.10 0.03 -0.03 -0.04 1.99 1.85 1o9yD1 LEU 66 H -0.11 0.53 0.20 -0.55 8.37 8.45 1o9yD1 LEU 66 HA -0.03 0.24 0.75 -0.75 4.35 4.56 1o9yD1 LEU 66 HB2 -0.05 -0.02 0.08 -0.04 1.64 1.61 1o9yD1 LEU 66 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.62 1o9yD1 LEU 66 HG -0.02 -0.01 -0.32 -0.04 1.64 1.25 1o9yD1 LEU 66 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1o9yD1 LEU 66 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 1o9yD1 VAL 67 H -0.02 0.53 0.32 -0.55 8.24 8.52 1o9yD1 VAL 67 HA -0.03 0.20 0.69 -0.75 4.13 4.24 1o9yD1 VAL 67 HB -0.02 0.00 0.03 -0.04 2.12 2.10 1o9yD1 VAL 67 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 1o9yD1 VAL 67 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.63 1o9yD1 ASP 68 H -0.01 0.20 0.12 -0.55 8.40 8.15 1o9yD1 ASP 68 HA -0.01 0.29 0.88 -0.75 4.63 5.04 1o9yD1 ASP 68 HB2 -0.01 0.03 -0.00 -0.04 2.71 2.69 1o9yD1 ASP 68 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 1o9yD1 VAL 69 H -0.01 0.92 0.11 -0.55 8.24 8.72 1o9yD1 VAL 69 HA -0.00 0.15 0.86 -0.75 4.13 4.39 1o9yD1 VAL 69 HB -0.00 0.04 0.04 -0.04 2.12 2.15 1o9yD1 VAL 69 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 1o9yD1 VAL 69 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 1o9yD1 GLU 70 H -0.00 0.23 -0.02 -0.55 8.60 8.26 1o9yD1 GLU 70 HA -0.00 0.04 0.30 -0.75 4.29 3.87 1o9yD1 GLU 70 HB2 -0.00 0.13 0.06 -0.04 2.09 2.24 1o9yD1 GLU 70 HB3 -0.00 0.01 0.17 -0.04 1.99 2.14 1o9yD1 GLU 70 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1o9yD1 GLU 70 HG3 -0.00 -0.07 -0.27 -0.04 2.34 1.95 1o9yD1 GLY 71 H -0.00 0.02 -0.39 -0.55 8.43 7.51 1o9yD1 GLY 71 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.71 1o9yD1 GLY 71 HA3 -0.00 0.18 0.64 -0.51 4.01 4.31 1o9yD1 ARG 72 H -0.00 0.54 -0.36 -0.55 8.46 8.08 1o9yD1 ARG 72 HA -0.00 0.12 0.81 -0.75 4.34 4.51 1o9yD1 ARG 72 HB2 -0.00 0.04 0.05 -0.04 1.90 1.95 1o9yD1 ARG 72 HB3 -0.00 0.02 0.09 -0.04 1.80 1.86 1o9yD1 ARG 72 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.58 1o9yD1 ARG 72 HG3 -0.00 0.04 -0.10 -0.04 1.67 1.57 1o9yD1 ARG 72 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1o9yD1 ARG 72 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1o9yD1 LEU 73 H -0.00 0.12 0.15 -0.55 8.37 8.10 1o9yD1 LEU 73 HA -0.01 0.17 0.72 -0.75 4.35 4.48 1o9yD1 LEU 73 HB2 -0.00 0.00 0.10 -0.04 1.64 1.69 1o9yD1 LEU 73 HB3 -0.00 -0.03 0.11 -0.04 1.64 1.67 1o9yD1 LEU 73 HG -0.00 0.05 -0.16 -0.04 1.64 1.48 1o9yD1 LEU 73 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1o9yD1 LEU 73 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1o9yD1 GLY 74 H -0.01 0.70 0.39 -0.55 8.43 8.96 1o9yD1 GLY 74 HA2 -0.00 0.17 0.76 -0.51 4.01 4.42 1o9yD1 GLY 74 HA3 -0.01 0.00 0.22 -0.51 4.01 3.72 1o9yD1 LEU 75 H -0.00 0.22 0.04 -0.55 8.37 8.08 1o9yD1 LEU 75 HA -0.01 0.31 0.77 -0.75 4.35 4.67 1o9yD1 LEU 75 HB2 0.00 0.01 -0.16 -0.04 1.64 1.45 1o9yD1 LEU 75 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 1o9yD1 LEU 75 HG 0.01 -0.02 -0.52 -0.04 1.64 1.07 1o9yD1 LEU 75 HD13 0.01 0.04 -0.39 -0.04 0.93 0.55 1o9yD1 LEU 75 HD23 0.02 -0.01 -0.31 -0.04 0.89 0.55 1o9yD1 GLN 76 H -0.01 0.78 0.11 -0.55 8.47 8.80 1o9yD1 GLN 76 HA -0.00 0.10 0.80 -0.75 4.36 4.51 1o9yD1 GLN 76 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 1o9yD1 GLN 76 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.09 1o9yD1 GLN 76 HG2 0.00 0.03 -0.18 -0.04 2.40 2.21 1o9yD1 GLN 76 HG3 0.00 0.03 -0.01 -0.04 2.39 2.37 1o9yD1 GLN 76 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1o9yD1 GLN 76 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1o9yD1 ILE 77 H 0.01 0.18 0.11 -0.55 8.25 8.00 1o9yD1 ILE 77 HA 0.02 0.11 0.47 -0.75 4.18 4.02 1o9yD1 ILE 77 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1o9yD1 ILE 77 HG12 0.01 0.05 0.07 -0.04 1.49 1.58 1o9yD1 ILE 77 HG13 0.01 0.01 0.01 -0.04 1.21 1.19 1o9yD1 ILE 77 HG23 0.01 0.00 -0.16 -0.04 0.93 0.75 1o9yD1 ILE 77 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.73 1o9yD1 THR 78 H 0.03 0.51 0.45 -0.55 8.28 8.72 1o9yD1 THR 78 HA 0.02 0.20 0.92 -0.75 4.39 4.78 1o9yD1 THR 78 HB 0.04 -0.01 0.06 -0.04 4.32 4.37 1o9yD1 THR 78 HG23 0.06 0.02 -0.07 -0.04 1.22 1.20 1o9yD1 ARG 79 H 0.02 0.37 0.26 -0.55 8.46 8.56 1o9yD1 ARG 79 HA 0.01 0.11 0.58 -0.75 4.34 4.28 1o9yD1 ARG 79 HB2 0.01 0.09 -0.28 -0.04 1.90 1.68 1o9yD1 ARG 79 HB3 0.01 -0.11 -0.04 -0.04 1.80 1.61 1o9yD1 ARG 79 HG2 0.01 0.10 -0.27 -0.04 1.67 1.46 1o9yD1 ARG 79 HG3 0.01 0.02 0.10 -0.04 1.67 1.76 1o9yD1 ARG 79 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1o9yD1 ARG 79 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1o9yD1 LEU 80 H 0.01 0.19 0.14 -0.55 8.37 8.16 1o9yD1 LEU 80 HA 0.01 0.19 1.01 -0.75 4.35 4.80 1o9yD1 LEU 80 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 1o9yD1 LEU 80 HB3 0.00 0.09 -0.06 -0.04 1.64 1.64 1o9yD1 LEU 80 HG 0.00 0.02 0.01 -0.04 1.64 1.63 1o9yD1 LEU 80 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 1o9yD1 LEU 80 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.70 1o9yD1 VAL 81 H 0.01 0.55 -0.05 -0.55 8.24 8.20 1o9yD1 VAL 81 HA 0.00 0.04 0.63 -0.75 4.13 4.05 1o9yD1 VAL 81 HB 0.01 0.10 -0.00 -0.04 2.12 2.18 1o9yD1 VAL 81 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 1o9yD1 VAL 81 HG23 0.01 -0.02 -0.28 -0.04 0.95 0.62 1o9yD1 THR 82 H 0.00 0.20 0.03 -0.55 8.28 7.96