============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 -14.679 -6.033 -1.359 -99.200 -91.000 TYR 7 0.840 -11.362 2.353 -3.337 -99.200 -91.000 HIS 15 0.900 -6.541 7.141 -4.776 -99.200 -91.000 HIS 17 0.900 -3.528 11.831 -6.242 -99.200 -91.000 TRP 22 1.040 -5.062 4.767 -1.756 -99.200 -91.000 TRP6 22 1.020 -7.190 4.324 -2.746 -99.200 -91.000 HIS 26 0.900 1.867 -9.183 1.539 -99.200 -91.000 HIS 27 0.900 -3.834 -12.127 -1.657 -99.200 -91.000 TYR 30 0.840 -2.014 -3.233 3.161 -99.200 -91.000 PHE 35 1.000 3.804 4.244 7.932 -99.200 -91.000 HIS 39 0.900 8.454 3.273 5.816 -99.200 -91.000 PHE 58 1.000 5.107 -4.907 4.699 -99.200 -91.000 HIS 63 0.900 8.512 -3.478 5.856 -99.200 -91.000 PHE 74 1.000 -0.029 2.094 7.612 -99.200 -91.000 HIS 80 0.900 -14.014 -3.652 -7.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1do9A3 ASP 1 HA -0.01 -0.00 0.17 -0.75 4.63 4.03 1do9A3 ASP 1 HB2 -0.01 -0.08 0.09 -0.04 2.71 2.67 1do9A3 ASP 1 HB3 -0.01 -0.01 -0.06 -0.04 2.70 2.57 1do9A3 LYS 2 H -0.03 0.03 0.11 -0.55 8.42 7.98 1do9A3 LYS 2 HA -0.03 0.17 0.80 -0.75 4.32 4.50 1do9A3 LYS 2 HB2 -0.02 0.10 -0.16 -0.04 1.87 1.75 1do9A3 LYS 2 HB3 -0.03 -0.11 0.05 -0.04 1.79 1.66 1do9A3 LYS 2 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.30 1do9A3 LYS 2 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1do9A3 LYS 2 HD2 -0.05 -0.03 -0.12 -0.04 1.69 1.45 1do9A3 LYS 2 HD3 -0.05 -0.03 -0.09 -0.04 1.68 1.47 1do9A3 LYS 2 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1do9A3 LYS 2 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1do9A3 ASP 3 H -0.05 0.00 0.16 -0.55 8.40 7.97 1do9A3 ASP 3 HA -0.11 0.13 0.65 -0.75 4.63 4.55 1do9A3 ASP 3 HB2 -0.08 -0.02 0.12 -0.04 2.71 2.69 1do9A3 ASP 3 HB3 -0.09 0.13 0.04 -0.04 2.70 2.73 1do9A3 VAL 4 H -0.20 0.05 0.00 -0.55 8.24 7.55 1do9A3 VAL 4 HA -0.04 0.27 0.76 -0.75 4.13 4.37 1do9A3 VAL 4 HB -0.00 -0.08 0.15 -0.04 2.12 2.14 1do9A3 VAL 4 HG13 0.09 0.03 0.03 -0.04 0.97 1.08 1do9A3 VAL 4 HG23 -0.06 0.04 -0.09 -0.04 0.95 0.80 1do9A3 LYS 5 H 0.12 -0.02 0.11 -0.55 8.42 8.08 1do9A3 LYS 5 HA -0.23 0.24 0.89 -0.75 4.32 4.46 1do9A3 LYS 5 HB2 -0.07 -0.26 0.21 -0.04 1.87 1.70 1do9A3 LYS 5 HB3 -0.26 0.08 0.22 -0.04 1.79 1.79 1do9A3 LYS 5 HG2 -0.05 -0.04 -0.43 -0.04 1.46 0.89 1do9A3 LYS 5 HG3 -0.07 0.04 -0.17 -0.04 1.46 1.21 1do9A3 LYS 5 HD2 0.09 -0.01 0.08 -0.04 1.69 1.80 1do9A3 LYS 5 HD3 -0.02 0.00 0.06 -0.04 1.68 1.68 1do9A3 LYS 5 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1do9A3 LYS 5 HE3 0.04 -0.02 0.04 -0.04 2.99 3.01 1do9A3 TYR 6 H 0.11 -0.09 0.25 -0.55 8.29 8.00 1do9A3 TYR 6 HA -0.02 0.11 0.45 -0.75 4.56 4.35 1do9A3 TYR 6 HB2 -0.14 0.08 -0.16 -0.04 3.06 2.80 1do9A3 TYR 6 HB3 -0.18 0.01 0.00 -0.04 2.98 2.78 1do9A3 TYR 6 HD2 -0.16 -0.15 0.05 -0.04 7.15 6.85 1do9A3 TYR 6 HE2 -0.07 0.03 0.01 -0.04 6.85 6.78 1do9A3 TYR 7 H 0.24 0.46 0.23 -0.55 8.29 8.66 1do9A3 TYR 7 HA 0.17 0.23 0.89 -0.75 4.56 5.10 1do9A3 TYR 7 HB2 0.11 -0.04 -0.04 -0.04 3.06 3.04 1do9A3 TYR 7 HB3 0.27 -0.03 -0.05 -0.04 2.98 3.12 1do9A3 TYR 7 HD2 -0.01 -0.08 -0.09 -0.04 7.15 6.93 1do9A3 TYR 7 HE2 0.02 0.06 -0.04 -0.04 6.85 6.85 1do9A3 THR 8 H 0.08 0.17 0.20 -0.55 8.28 8.19 1do9A3 THR 8 HA -0.13 0.09 0.70 -0.75 4.39 4.30 1do9A3 THR 8 HB -0.10 -0.00 0.12 -0.04 4.32 4.30 1do9A3 THR 8 HG23 -0.62 0.06 0.03 -0.04 1.22 0.64 1do9A3 LEU 9 H 0.03 0.20 0.17 -0.55 8.37 8.23 1do9A3 LEU 9 HA 0.08 0.08 0.28 -0.75 4.35 4.03 1do9A3 LEU 9 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 1do9A3 LEU 9 HB3 0.04 0.11 0.05 -0.04 1.64 1.80 1do9A3 LEU 9 HG 0.04 0.10 0.05 -0.04 1.64 1.79 1do9A3 LEU 9 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 1do9A3 LEU 9 HD23 0.04 -0.01 0.12 -0.04 0.89 1.00 1do9A3 GLU 10 H 0.01 0.03 -0.28 -0.55 8.60 7.82 1do9A3 GLU 10 HA 0.01 0.16 0.36 -0.75 4.29 4.06 1do9A3 GLU 10 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 1do9A3 GLU 10 HB3 -0.01 0.07 -0.11 -0.04 1.99 1.90 1do9A3 GLU 10 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1do9A3 GLU 10 HG3 -0.01 0.08 0.00 -0.04 2.34 2.37 1do9A3 GLU 11 H 0.06 0.08 -0.24 -0.55 8.60 7.95 1do9A3 GLU 11 HA -0.04 0.12 0.39 -0.75 4.29 4.00 1do9A3 GLU 11 HB2 0.23 -0.01 0.16 -0.04 2.09 2.42 1do9A3 GLU 11 HB3 0.09 0.06 0.00 -0.04 1.99 2.09 1do9A3 GLU 11 HG2 0.09 -0.09 0.08 -0.04 2.34 2.37 1do9A3 GLU 11 HG3 0.33 0.04 0.09 -0.04 2.34 2.76 1do9A3 ILE 12 H 0.18 0.38 -0.20 -0.55 8.25 8.06 1do9A3 ILE 12 HA 0.43 0.01 0.30 -0.75 4.18 4.17 1do9A3 ILE 12 HB 0.16 0.12 -0.01 -0.04 1.89 2.12 1do9A3 ILE 12 HG12 0.26 -0.04 -0.14 -0.04 1.49 1.52 1do9A3 ILE 12 HG13 0.47 -0.04 -0.15 -0.04 1.21 1.45 1do9A3 ILE 12 HG23 0.25 -0.02 -0.13 -0.04 0.93 0.99 1do9A3 ILE 12 HD13 0.18 -0.00 -0.36 -0.04 0.88 0.65 1do9A3 LYS 13 H 0.05 0.39 -0.38 -0.55 8.42 7.92 1do9A3 LYS 13 HA 0.01 0.09 0.46 -0.75 4.32 4.13 1do9A3 LYS 13 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1do9A3 LYS 13 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 1do9A3 LYS 13 HG2 0.02 0.06 0.09 -0.04 1.46 1.59 1do9A3 LYS 13 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 1do9A3 LYS 13 HD2 0.04 -0.11 -0.04 -0.04 1.69 1.53 1do9A3 LYS 13 HD3 0.02 -0.11 -0.15 -0.04 1.68 1.40 1do9A3 LYS 13 HE2 0.02 0.11 0.05 -0.04 2.99 3.13 1do9A3 LYS 13 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.85 1do9A3 LYS 14 H -0.10 0.29 -0.59 -0.55 8.42 7.46 1do9A3 LYS 14 HA -0.12 0.12 0.79 -0.75 4.32 4.36 1do9A3 LYS 14 HB2 -0.27 0.08 0.15 -0.04 1.87 1.78 1do9A3 LYS 14 HB3 -0.30 -0.08 0.05 -0.04 1.79 1.41 1do9A3 LYS 14 HG2 -0.11 -0.04 0.02 -0.04 1.46 1.29 1do9A3 LYS 14 HG3 -0.08 0.08 -0.14 -0.04 1.46 1.28 1do9A3 LYS 14 HD2 -0.08 -0.09 -0.27 -0.04 1.69 1.21 1do9A3 LYS 14 HD3 -0.12 -0.03 -0.04 -0.04 1.68 1.45 1do9A3 LYS 14 HE2 -0.05 0.04 -0.07 -0.04 2.99 2.87 1do9A3 LYS 14 HE3 -0.03 -0.12 -0.16 -0.04 2.99 2.63 1do9A3 HIS 15 H -0.23 0.23 -0.16 -0.55 8.41 7.71 1do9A3 HIS 15 HA -0.37 0.10 0.74 -0.75 4.63 4.35 1do9A3 HIS 15 HB2 -0.65 0.06 0.22 -0.04 3.26 2.85 1do9A3 HIS 15 HB3 -0.87 -0.11 0.06 -0.04 3.20 2.23 1do9A3 HIS 15 HD2 -1.11 0.14 -0.04 -0.04 6.97 5.92 1do9A3 HIS 15 HE1 -0.51 -0.00 -0.03 -0.04 7.75 7.17 1do9A3 ASN 16 H -0.19 -0.12 0.16 -0.55 8.53 7.84 1do9A3 ASN 16 HA -0.08 -0.06 0.40 -0.75 4.76 4.27 1do9A3 ASN 16 HB2 -0.01 0.04 0.05 -0.04 2.88 2.93 1do9A3 ASN 16 HB3 -0.01 -0.15 -0.22 -0.04 2.79 2.37 1do9A3 ASN 16 HD21 -0.00 -0.07 0.04 -0.04 7.03 6.96 1do9A3 ASN 16 HD22 -0.02 0.09 -0.21 -0.04 7.74 7.56 1do9A3 HIS 17 H -0.35 0.40 -0.30 -0.55 8.41 7.62 1do9A3 HIS 17 HA -0.04 0.12 0.78 -0.75 4.63 4.73 1do9A3 HIS 17 HB2 -0.06 -0.07 -0.00 -0.04 3.26 3.09 1do9A3 HIS 17 HB3 -0.09 0.26 -0.16 -0.04 3.20 3.17 1do9A3 HIS 17 HD2 -0.06 -0.13 0.11 -0.04 6.97 6.85 1do9A3 HIS 17 HE1 -0.31 0.00 0.07 -0.04 7.75 7.47 1do9A3 SER 18 H 0.03 0.22 -0.03 -0.55 8.46 8.13 1do9A3 SER 18 HA 0.01 0.03 0.33 -0.75 4.49 4.11 1do9A3 SER 18 HB2 0.08 0.06 -0.16 -0.04 3.95 3.90 1do9A3 SER 18 HB3 0.03 0.01 0.03 -0.04 3.93 3.96 1do9A3 LYS 19 H 0.03 0.41 0.41 -0.55 8.42 8.72 1do9A3 LYS 19 HA -0.01 0.17 0.81 -0.75 4.32 4.54 1do9A3 LYS 19 HB2 0.02 0.03 0.18 -0.04 1.87 2.06 1do9A3 LYS 19 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.76 1do9A3 LYS 19 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1do9A3 LYS 19 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 1do9A3 LYS 19 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 1do9A3 LYS 19 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1do9A3 LYS 19 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1do9A3 LYS 19 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1do9A3 SER 20 H -0.15 0.18 0.12 -0.55 8.46 8.06 1do9A3 SER 20 HA -0.18 -0.03 0.32 -0.75 4.49 3.85 1do9A3 SER 20 HB2 -1.41 0.06 0.20 -0.04 3.95 2.75 1do9A3 SER 20 HB3 -0.48 0.00 0.10 -0.04 3.93 3.52 1do9A3 THR 21 H -0.02 0.14 0.26 -0.55 8.28 8.11 1do9A3 THR 21 HA -0.04 0.09 0.89 -0.75 4.39 4.58 1do9A3 THR 21 HB 0.00 0.02 0.07 -0.04 4.32 4.38 1do9A3 THR 21 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.03 1do9A3 TRP 22 H 0.07 0.08 0.16 -0.55 7.97 7.74 1do9A3 TRP 22 HA -0.07 0.23 1.12 -0.75 4.62 5.16 1do9A3 TRP 22 HB2 -0.06 0.03 0.20 -0.04 3.23 3.35 1do9A3 TRP 22 HB3 -0.07 0.03 0.25 -0.04 3.23 3.40 1do9A3 TRP 22 HD1 -0.19 -0.16 -0.18 -0.04 7.22 6.65 1do9A3 TRP 22 HE1 -0.30 -0.01 -0.04 -0.04 10.20 9.81 1do9A3 TRP 22 HE3 -0.16 -0.06 -0.09 -0.04 7.59 7.24 1do9A3 TRP 22 HZ2 -0.40 0.03 -0.04 -0.04 7.44 6.98 1do9A3 TRP 22 HZ3 -0.87 -0.09 -0.20 -0.04 7.13 5.93 1do9A3 TRP 22 HH2 -1.16 0.03 -0.08 -0.04 7.19 5.95 1do9A3 LEU 23 H 0.16 0.57 0.38 -0.55 8.37 8.94 1do9A3 LEU 23 HA 0.08 0.02 0.47 -0.75 4.35 4.17 1do9A3 LEU 23 HB2 -0.02 -0.07 0.07 -0.04 1.64 1.58 1do9A3 LEU 23 HB3 0.04 0.19 0.12 -0.04 1.64 1.95 1do9A3 LEU 23 HG 0.06 -0.09 -0.51 -0.04 1.64 1.05 1do9A3 LEU 23 HD13 -0.12 -0.02 -0.37 -0.04 0.93 0.37 1do9A3 LEU 23 HD23 0.01 0.03 -0.19 -0.04 0.89 0.69 1do9A3 ILE 24 H -0.01 0.62 0.40 -0.55 8.25 8.70 1do9A3 ILE 24 HA 0.02 0.38 1.04 -0.75 4.18 4.87 1do9A3 ILE 24 HB -0.02 -0.07 0.14 -0.04 1.89 1.90 1do9A3 ILE 24 HG12 0.05 0.12 -0.21 -0.04 1.49 1.41 1do9A3 ILE 24 HG13 0.05 -0.01 -0.14 -0.04 1.21 1.06 1do9A3 ILE 24 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 1do9A3 ILE 24 HD13 0.08 0.01 -0.36 -0.04 0.88 0.57 1do9A3 LEU 25 H -0.09 0.56 0.04 -0.55 8.37 8.34 1do9A3 LEU 25 HA -0.60 -0.02 0.74 -0.75 4.35 3.71 1do9A3 LEU 25 HB2 -1.88 0.06 0.03 -0.04 1.64 -0.19 1do9A3 LEU 25 HB3 -1.05 0.08 -0.01 -0.04 1.64 0.61 1do9A3 LEU 25 HG -0.53 -0.08 -0.47 -0.04 1.64 0.51 1do9A3 LEU 25 HD13 -1.02 0.02 -0.15 -0.04 0.93 -0.25 1do9A3 LEU 25 HD23 -0.61 -0.01 -0.19 -0.04 0.89 0.04 1do9A3 HIS 26 H -0.45 0.07 -0.04 -0.55 8.41 7.44 1do9A3 HIS 26 HA -0.11 0.01 0.31 -0.75 4.63 4.08 1do9A3 HIS 26 HB2 -0.24 0.20 0.12 -0.04 3.26 3.31 1do9A3 HIS 26 HB3 -0.30 0.04 0.03 -0.04 3.20 2.92 1do9A3 HIS 26 HD2 -0.32 0.13 -0.25 -0.04 6.97 6.49 1do9A3 HIS 26 HE1 0.07 0.06 -0.06 -0.04 7.75 7.77 1do9A3 HIS 27 H 0.06 0.04 0.05 -0.55 8.41 8.02 1do9A3 HIS 27 HA 0.01 -0.03 0.24 -0.75 4.63 4.10 1do9A3 HIS 27 HB2 0.00 -0.01 0.23 -0.04 3.26 3.45 1do9A3 HIS 27 HB3 0.02 0.00 0.11 -0.04 3.20 3.29 1do9A3 HIS 27 HD2 0.05 -0.07 -0.12 -0.04 6.97 6.79 1do9A3 HIS 27 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1do9A3 LYS 28 H 0.01 0.05 -0.53 -0.55 8.42 7.40 1do9A3 LYS 28 HA -0.03 -0.07 0.79 -0.75 4.32 4.26 1do9A3 LYS 28 HB2 0.13 0.25 -0.06 -0.04 1.87 2.15 1do9A3 LYS 28 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.78 1do9A3 LYS 28 HG2 -0.10 -0.01 0.12 -0.04 1.46 1.42 1do9A3 LYS 28 HG3 -0.05 0.10 0.10 -0.04 1.46 1.57 1do9A3 LYS 28 HD2 -0.11 0.26 0.02 -0.04 1.69 1.83 1do9A3 LYS 28 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 1do9A3 LYS 28 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.88 1do9A3 LYS 28 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1do9A3 VAL 29 H -0.10 0.58 0.13 -0.55 8.24 8.30 1do9A3 VAL 29 HA 0.03 0.15 0.70 -0.75 4.13 4.25 1do9A3 VAL 29 HB -0.13 -0.05 -0.29 -0.04 2.12 1.61 1do9A3 VAL 29 HG13 -0.36 0.04 -0.26 -0.04 0.97 0.35 1do9A3 VAL 29 HG23 0.08 -0.04 -0.41 -0.04 0.95 0.54 1do9A3 TYR 30 H 0.06 0.62 0.45 -0.55 8.29 8.87 1do9A3 TYR 30 HA -0.19 0.27 0.84 -0.75 4.56 4.73 1do9A3 TYR 30 HB2 -0.12 0.02 -0.06 -0.04 3.06 2.86 1do9A3 TYR 30 HB3 -0.08 0.01 -0.16 -0.04 2.98 2.72 1do9A3 TYR 30 HD2 -0.07 -0.06 -0.34 -0.04 7.15 6.63 1do9A3 TYR 30 HE2 -0.18 0.10 -0.07 -0.04 6.85 6.67 1do9A3 ASP 31 H -0.06 0.65 0.25 -0.55 8.40 8.69 1do9A3 ASP 31 HA 0.08 0.10 0.95 -0.75 4.63 5.00 1do9A3 ASP 31 HB2 -0.63 0.01 -0.08 -0.04 2.71 1.97 1do9A3 ASP 31 HB3 -0.17 0.15 0.15 -0.04 2.70 2.79 1do9A3 LEU 32 H 0.06 0.69 0.29 -0.55 8.37 8.86 1do9A3 LEU 32 HA -0.38 0.20 0.81 -0.75 4.35 4.24 1do9A3 LEU 32 HB2 0.07 0.02 0.05 -0.04 1.64 1.74 1do9A3 LEU 32 HB3 0.07 0.03 0.04 -0.04 1.64 1.74 1do9A3 LEU 32 HG 0.05 0.13 -0.16 -0.04 1.64 1.63 1do9A3 LEU 32 HD13 0.10 0.00 -0.12 -0.04 0.93 0.87 1do9A3 LEU 32 HD23 0.10 0.03 -0.41 -0.04 0.89 0.56 1do9A3 THR 33 H 0.03 0.12 0.03 -0.55 8.28 7.91 1do9A3 THR 33 HA 0.00 0.31 0.50 -0.75 4.39 4.44 1do9A3 THR 33 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 1do9A3 THR 33 HG23 0.00 0.03 -0.26 -0.04 1.22 0.95 1do9A3 LYS 34 H -0.02 0.14 -0.17 -0.55 8.42 7.81 1do9A3 LYS 34 HA 0.01 0.12 0.47 -0.75 4.32 4.17 1do9A3 LYS 34 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1do9A3 LYS 34 HB3 -0.01 0.06 -0.07 -0.04 1.79 1.73 1do9A3 LYS 34 HG2 0.04 0.02 0.11 -0.04 1.46 1.58 1do9A3 LYS 34 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 1do9A3 LYS 34 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1do9A3 LYS 34 HD3 0.05 0.02 -0.07 -0.04 1.68 1.63 1do9A3 LYS 34 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1do9A3 LYS 34 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1do9A3 PHE 35 H 0.03 0.13 -0.94 -0.55 8.34 7.00 1do9A3 PHE 35 HA -0.04 0.18 0.52 -0.75 4.62 4.53 1do9A3 PHE 35 HB2 -0.60 -0.00 -0.08 -0.04 3.15 2.43 1do9A3 PHE 35 HB3 -0.33 0.06 0.03 -0.04 3.06 2.78 1do9A3 PHE 35 HD2 0.06 0.02 -0.10 -0.04 7.28 7.21 1do9A3 PHE 35 HE2 0.25 0.04 -0.06 -0.04 7.38 7.57 1do9A3 PHE 35 HZ 0.43 -0.01 0.01 -0.04 7.32 7.71 1do9A3 LEU 36 H -0.01 0.36 -0.07 -0.55 8.37 8.11 1do9A3 LEU 36 HA -0.08 0.01 0.59 -0.75 4.35 4.12 1do9A3 LEU 36 HB2 -0.02 0.15 0.26 -0.04 1.64 1.99 1do9A3 LEU 36 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.61 1do9A3 LEU 36 HG -0.00 0.07 0.15 -0.04 1.64 1.81 1do9A3 LEU 36 HD13 -0.01 0.01 0.08 -0.04 0.93 0.97 1do9A3 LEU 36 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 1do9A3 GLU 37 H -0.04 0.23 -0.15 -0.55 8.60 8.10 1do9A3 GLU 37 HA -0.04 0.07 0.42 -0.75 4.29 3.98 1do9A3 GLU 37 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 1do9A3 GLU 37 HB3 -0.02 0.02 0.15 -0.04 1.99 2.10 1do9A3 GLU 37 HG2 -0.02 -0.07 -0.08 -0.04 2.34 2.14 1do9A3 GLU 37 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1do9A3 GLU 38 H -0.21 0.28 -1.24 -0.55 8.60 6.88 1do9A3 GLU 38 HA -0.05 0.13 0.67 -0.75 4.29 4.28 1do9A3 GLU 38 HB2 0.03 0.10 -0.02 -0.04 2.09 2.15 1do9A3 GLU 38 HB3 0.17 -0.05 0.03 -0.04 1.99 2.11 1do9A3 GLU 38 HG2 0.07 -0.02 0.09 -0.04 2.34 2.43 1do9A3 GLU 38 HG3 0.05 0.02 -0.08 -0.04 2.34 2.29 1do9A3 HIS 39 H -0.35 0.27 0.01 -0.55 8.41 7.80 1do9A3 HIS 39 HA -0.89 0.13 0.59 -0.75 4.63 3.70 1do9A3 HIS 39 HB2 -1.09 0.07 0.03 -0.04 3.26 2.23 1do9A3 HIS 39 HB3 -0.32 -0.01 0.06 -0.04 3.20 2.88 1do9A3 HIS 39 HD2 0.54 0.02 -0.04 -0.04 6.97 7.45 1do9A3 HIS 39 HE1 0.14 -0.04 -0.06 -0.04 7.75 7.75 1do9A3 PRO 40 HA -0.13 0.08 0.50 -0.51 4.44 4.38 1do9A3 PRO 40 HB2 -0.07 0.01 0.12 -0.04 2.28 2.30 1do9A3 PRO 40 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 1do9A3 PRO 40 HG2 0.03 -0.02 0.15 -0.04 2.03 2.15 1do9A3 PRO 40 HG3 0.10 0.04 0.10 -0.04 2.03 2.23 1do9A3 PRO 40 HD2 0.26 0.03 0.18 -0.04 3.68 4.12 1do9A3 PRO 40 HD3 0.13 0.35 0.28 -0.04 3.65 4.37 1do9A3 GLY 41 H -0.18 0.36 0.08 -0.55 8.43 8.14 1do9A3 GLY 41 HA2 -0.12 0.02 0.29 -0.51 4.01 3.69 1do9A3 GLY 41 HA3 -0.25 0.10 0.61 -0.51 4.01 3.96 1do9A3 GLY 42 H 0.09 0.26 -0.03 -0.55 8.43 8.21 1do9A3 GLY 42 HA2 0.03 0.13 0.66 -0.51 4.01 4.33 1do9A3 GLY 42 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 1do9A3 GLU 43 H 0.03 0.24 0.17 -0.55 8.60 8.50 1do9A3 GLU 43 HA 0.01 0.21 0.70 -0.75 4.29 4.46 1do9A3 GLU 43 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 1do9A3 GLU 43 HB3 -0.01 0.22 0.03 -0.04 1.99 2.19 1do9A3 GLU 43 HG2 0.01 -0.24 0.14 -0.04 2.34 2.21 1do9A3 GLU 43 HG3 0.00 0.05 -0.13 -0.04 2.34 2.23 1do9A3 GLU 44 H 0.03 0.11 0.02 -0.55 8.60 8.20 1do9A3 GLU 44 HA 0.01 0.14 0.28 -0.75 4.29 3.97 1do9A3 GLU 44 HB2 0.01 0.04 0.09 -0.04 2.09 2.20 1do9A3 GLU 44 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1do9A3 GLU 44 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.12 1do9A3 GLU 44 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1do9A3 VAL 45 H 0.05 0.06 -0.33 -0.55 8.24 7.47 1do9A3 VAL 45 HA 0.04 0.08 0.45 -0.75 4.13 3.95 1do9A3 VAL 45 HB 0.08 0.02 -0.02 -0.04 2.12 2.17 1do9A3 VAL 45 HG13 0.06 0.01 -0.02 -0.04 0.97 0.98 1do9A3 VAL 45 HG23 0.14 0.01 -0.06 -0.04 0.95 1.01 1do9A3 LEU 46 H 0.03 0.24 -0.47 -0.55 8.37 7.62 1do9A3 LEU 46 HA 0.01 0.03 0.30 -0.75 4.35 3.94 1do9A3 LEU 46 HB2 -0.00 0.18 0.10 -0.04 1.64 1.87 1do9A3 LEU 46 HB3 0.01 -0.05 0.03 -0.04 1.64 1.58 1do9A3 LEU 46 HG -0.05 0.13 0.19 -0.04 1.64 1.87 1do9A3 LEU 46 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1do9A3 LEU 46 HD23 -0.26 -0.05 -0.14 -0.04 0.89 0.40 1do9A3 ARG 47 H 0.02 0.28 -0.45 -0.55 8.46 7.75 1do9A3 ARG 47 HA 0.01 0.07 0.61 -0.75 4.34 4.27 1do9A3 ARG 47 HB2 0.01 0.00 0.07 -0.04 1.90 1.94 1do9A3 ARG 47 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 1do9A3 ARG 47 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.52 1do9A3 ARG 47 HG3 -0.00 -0.01 -0.07 -0.04 1.67 1.55 1do9A3 ARG 47 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 1do9A3 ARG 47 HD3 -0.00 0.02 -0.14 -0.04 3.22 3.06 1do9A3 GLU 48 H 0.02 0.41 -0.03 -0.55 8.60 8.45 1do9A3 GLU 48 HA 0.01 0.08 0.38 -0.75 4.29 4.01 1do9A3 GLU 48 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 1do9A3 GLU 48 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 1do9A3 GLU 48 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1do9A3 GLU 48 HG3 0.02 -0.06 -0.05 -0.04 2.34 2.21 1do9A3 GLN 49 H 0.02 0.22 -0.48 -0.55 8.47 7.69 1do9A3 GLN 49 HA 0.01 0.17 0.67 -0.75 4.36 4.46 1do9A3 GLN 49 HB2 0.01 0.08 -0.07 -0.04 2.15 2.13 1do9A3 GLN 49 HB3 0.01 -0.13 -0.13 -0.04 2.02 1.72 1do9A3 GLN 49 HG2 0.03 -0.00 -0.25 -0.04 2.40 2.13 1do9A3 GLN 49 HG3 0.03 -0.08 -0.02 -0.04 2.39 2.28 1do9A3 GLN 49 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 1do9A3 GLN 49 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1do9A3 ALA 50 H 0.02 0.21 -0.43 -0.55 8.40 7.65 1do9A3 ALA 50 HA 0.04 0.13 0.61 -0.75 4.34 4.36 1do9A3 ALA 50 HB3 0.02 0.03 0.21 -0.04 1.41 1.63 1do9A3 GLY 51 H 0.09 0.42 0.06 -0.55 8.43 8.46 1do9A3 GLY 51 HA2 0.10 -0.04 0.08 -0.51 4.01 3.64 1do9A3 GLY 51 HA3 0.04 0.13 0.35 -0.51 4.01 4.02 1do9A3 GLY 52 H 0.04 0.21 -0.26 -0.55 8.43 7.87 1do9A3 GLY 52 HA2 0.03 0.09 0.63 -0.51 4.01 4.24 1do9A3 GLY 52 HA3 0.02 0.12 0.08 -0.51 4.01 3.72 1do9A3 ASP 53 H 0.01 0.23 0.12 -0.55 8.40 8.21 1do9A3 ASP 53 HA -0.03 0.10 0.87 -0.75 4.63 4.81 1do9A3 ASP 53 HB2 0.00 0.07 0.20 -0.04 2.71 2.94 1do9A3 ASP 53 HB3 -0.01 -0.02 0.24 -0.04 2.70 2.87 1do9A3 ALA 54 H -0.07 0.37 0.31 -0.55 8.40 8.46 1do9A3 ALA 54 HA -0.01 0.15 0.76 -0.75 4.34 4.49 1do9A3 ALA 54 HB3 -0.05 0.05 -0.01 -0.04 1.41 1.36 1do9A3 THR 55 H -0.15 0.23 -0.05 -0.55 8.28 7.75 1do9A3 THR 55 HA -0.27 0.08 0.35 -0.75 4.39 3.80 1do9A3 THR 55 HB -0.24 0.01 0.15 -0.04 4.32 4.19 1do9A3 THR 55 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.01 1do9A3 GLU 56 H -0.02 0.17 -0.40 -0.55 8.60 7.81 1do9A3 GLU 56 HA 0.04 0.09 0.34 -0.75 4.29 4.00 1do9A3 GLU 56 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1do9A3 GLU 56 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 1do9A3 GLU 56 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1do9A3 GLU 56 HG3 0.00 -0.10 0.04 -0.04 2.34 2.24 1do9A3 ASN 57 H 0.05 0.20 -0.16 -0.55 8.53 8.08 1do9A3 ASN 57 HA 0.07 0.05 0.37 -0.75 4.76 4.49 1do9A3 ASN 57 HB2 0.08 0.09 0.15 -0.04 2.88 3.16 1do9A3 ASN 57 HB3 0.13 0.01 -0.09 -0.04 2.79 2.80 1do9A3 ASN 57 HD21 0.07 -0.01 -0.01 -0.04 7.03 7.04 1do9A3 ASN 57 HD22 0.05 0.02 -0.01 -0.04 7.74 7.76 1do9A3 PHE 58 H 0.19 0.50 -0.11 -0.55 8.34 8.37 1do9A3 PHE 58 HA 0.26 0.02 0.33 -0.75 4.62 4.47 1do9A3 PHE 58 HB2 -0.14 0.01 0.01 -0.04 3.15 2.99 1do9A3 PHE 58 HB3 -0.12 0.04 0.06 -0.04 3.06 2.99 1do9A3 PHE 58 HD2 -0.25 0.02 -0.14 -0.04 7.28 6.87 1do9A3 PHE 58 HE2 -0.23 0.03 -0.07 -0.04 7.38 7.06 1do9A3 PHE 58 HZ -0.16 0.11 -0.18 -0.04 7.32 7.06 1do9A3 GLU 59 H 0.18 0.46 -0.37 -0.55 8.60 8.33 1do9A3 GLU 59 HA 0.12 0.04 0.66 -0.75 4.29 4.36 1do9A3 GLU 59 HB2 0.12 0.15 0.16 -0.04 2.09 2.48 1do9A3 GLU 59 HB3 0.10 -0.02 -0.01 -0.04 1.99 2.02 1do9A3 GLU 59 HG2 0.37 -0.05 -0.07 -0.04 2.34 2.55 1do9A3 GLU 59 HG3 0.25 -0.07 -0.04 -0.04 2.34 2.44 1do9A3 ASP 60 H 0.08 0.43 0.01 -0.55 8.40 8.38 1do9A3 ASP 60 HA 0.03 0.02 0.27 -0.75 4.63 4.20 1do9A3 ASP 60 HB2 0.05 0.11 0.16 -0.04 2.71 2.99 1do9A3 ASP 60 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 1do9A3 VAL 61 H 0.03 0.42 -0.05 -0.55 8.24 8.09 1do9A3 VAL 61 HA -0.04 0.06 0.48 -0.75 4.13 3.88 1do9A3 VAL 61 HB -0.04 -0.03 0.06 -0.04 2.12 2.07 1do9A3 VAL 61 HG13 -0.25 0.01 -0.12 -0.04 0.97 0.56 1do9A3 VAL 61 HG23 -0.16 -0.01 -0.05 -0.04 0.95 0.69 1do9A3 GLY 62 H -0.02 0.03 -0.59 -0.55 8.43 7.30 1do9A3 GLY 62 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 1do9A3 GLY 62 HA3 -0.04 0.07 0.46 -0.51 4.01 3.99 1do9A3 HIS 63 H -0.13 0.33 0.12 -0.55 8.41 8.17 1do9A3 HIS 63 HA -0.21 -0.01 0.13 -0.75 4.63 3.79 1do9A3 HIS 63 HB2 -1.16 0.07 0.07 -0.04 3.26 2.20 1do9A3 HIS 63 HB3 -0.48 -0.02 -0.10 -0.04 3.20 2.56 1do9A3 HIS 63 HD2 -0.03 -0.05 0.00 -0.04 6.97 6.85 1do9A3 HIS 63 HE1 0.06 -0.04 -0.08 -0.04 7.75 7.65 1do9A3 SER 64 H -0.04 0.06 0.13 -0.55 8.46 8.06 1do9A3 SER 64 HA -0.03 0.16 0.37 -0.75 4.49 4.24 1do9A3 SER 64 HB2 0.02 -0.25 0.02 -0.04 3.95 3.70 1do9A3 SER 64 HB3 -0.01 0.06 0.15 -0.04 3.93 4.09 1do9A3 THR 65 H -0.00 0.19 0.20 -0.55 8.28 8.12 1do9A3 THR 65 HA 0.01 0.19 0.40 -0.75 4.39 4.24 1do9A3 THR 65 HB -0.00 -0.07 0.21 -0.04 4.32 4.41 1do9A3 THR 65 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.14 1do9A3 ASP 66 H 0.01 0.14 0.01 -0.55 8.40 8.01 1do9A3 ASP 66 HA 0.00 0.12 0.40 -0.75 4.63 4.39 1do9A3 ASP 66 HB2 0.01 0.01 0.13 -0.04 2.71 2.81 1do9A3 ASP 66 HB3 0.02 0.05 0.00 -0.04 2.70 2.73 1do9A3 ALA 67 H 0.03 0.03 -0.75 -0.55 8.40 7.17 1do9A3 ALA 67 HA 0.05 0.04 0.41 -0.75 4.34 4.08 1do9A3 ALA 67 HB3 0.14 0.04 0.05 -0.04 1.41 1.60 1do9A3 ARG 68 H 0.06 0.48 -0.22 -0.55 8.46 8.23 1do9A3 ARG 68 HA 0.26 0.04 0.58 -0.75 4.34 4.46 1do9A3 ARG 68 HB2 0.05 0.12 0.15 -0.04 1.90 2.18 1do9A3 ARG 68 HB3 0.06 -0.05 0.05 -0.04 1.80 1.82 1do9A3 ARG 68 HG2 0.30 -0.06 -0.00 -0.04 1.67 1.88 1do9A3 ARG 68 HG3 0.20 -0.05 -0.13 -0.04 1.67 1.65 1do9A3 ARG 68 HD2 0.02 0.19 -0.16 -0.04 3.22 3.23 1do9A3 ARG 68 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.12 1do9A3 GLU 69 H 0.00 0.25 -0.51 -0.55 8.60 7.80 1do9A3 GLU 69 HA -0.03 0.15 0.70 -0.75 4.29 4.35 1do9A3 GLU 69 HB2 -0.02 0.04 0.17 -0.04 2.09 2.23 1do9A3 GLU 69 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.90 1do9A3 GLU 69 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.10 1do9A3 GLU 69 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 1do9A3 LEU 70 H -0.08 0.55 0.18 -0.55 8.37 8.47 1do9A3 LEU 70 HA -0.14 0.09 0.42 -0.75 4.35 3.97 1do9A3 LEU 70 HB2 -0.12 0.01 0.11 -0.04 1.64 1.60 1do9A3 LEU 70 HB3 -0.08 0.08 0.16 -0.04 1.64 1.75 1do9A3 LEU 70 HG -0.09 0.00 -0.01 -0.04 1.64 1.50 1do9A3 LEU 70 HD13 -0.16 0.01 0.11 -0.04 0.93 0.85 1do9A3 LEU 70 HD23 -0.72 -0.00 -0.27 -0.04 0.89 -0.15 1do9A3 SER 71 H -0.26 0.26 -0.36 -0.55 8.46 7.56 1do9A3 SER 71 HA -1.11 0.01 0.34 -0.75 4.49 2.98 1do9A3 SER 71 HB2 -0.06 0.13 -0.13 -0.04 3.95 3.85 1do9A3 SER 71 HB3 -0.10 -0.08 0.03 -0.04 3.93 3.74 1do9A3 LYS 72 H -0.15 0.48 -0.73 -0.55 8.42 7.46 1do9A3 LYS 72 HA -0.13 0.02 0.46 -0.75 4.32 3.92 1do9A3 LYS 72 HB2 -0.07 0.08 0.17 -0.04 1.87 2.00 1do9A3 LYS 72 HB3 -0.08 0.03 0.09 -0.04 1.79 1.78 1do9A3 LYS 72 HG2 -0.08 -0.01 0.08 -0.04 1.46 1.41 1do9A3 LYS 72 HG3 -0.08 -0.03 0.12 -0.04 1.46 1.42 1do9A3 LYS 72 HD2 -0.05 0.02 0.06 -0.04 1.69 1.68 1do9A3 LYS 72 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.60 1do9A3 LYS 72 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.92 1do9A3 LYS 72 HE3 -0.04 0.00 0.03 -0.04 2.99 2.94 1do9A3 THR 73 H -0.19 0.56 -0.24 -0.55 8.28 7.87 1do9A3 THR 73 HA -0.05 0.14 0.69 -0.75 4.39 4.42 1do9A3 THR 73 HB -0.05 -0.02 0.10 -0.04 4.32 4.30 1do9A3 THR 73 HG23 0.07 0.01 -0.09 -0.04 1.22 1.16 1do9A3 PHE 74 H -0.08 0.32 -0.25 -0.55 8.34 7.78 1do9A3 PHE 74 HA -0.14 0.13 0.70 -0.75 4.62 4.56 1do9A3 PHE 74 HB2 0.04 0.15 0.12 -0.04 3.15 3.42 1do9A3 PHE 74 HB3 -0.00 -0.16 0.08 -0.04 3.06 2.94 1do9A3 PHE 74 HD2 -0.13 -0.01 -0.22 -0.04 7.28 6.87 1do9A3 PHE 74 HE2 -0.72 0.00 -0.09 -0.04 7.38 6.52 1do9A3 PHE 74 HZ -1.85 0.02 -0.09 -0.04 7.32 5.37 1do9A3 ILE 75 H -0.35 0.25 -0.17 -0.55 8.25 7.43 1do9A3 ILE 75 HA -0.84 0.08 0.85 -0.75 4.18 3.51 1do9A3 ILE 75 HB -0.52 0.08 0.19 -0.04 1.89 1.59 1do9A3 ILE 75 HG12 -0.48 0.11 0.18 -0.04 1.49 1.25 1do9A3 ILE 75 HG13 -1.75 -0.07 -0.01 -0.04 1.21 -0.66 1do9A3 ILE 75 HG23 -0.24 -0.03 -0.00 -0.04 0.93 0.62 1do9A3 ILE 75 HD13 -0.23 -0.01 0.03 -0.04 0.88 0.63 1do9A3 ILE 76 H -0.43 0.36 0.31 -0.55 8.25 7.94 1do9A3 ILE 76 HA -0.21 0.23 0.79 -0.75 4.18 4.24 1do9A3 ILE 76 HB -0.33 -0.02 0.11 -0.04 1.89 1.61 1do9A3 ILE 76 HG12 -1.55 -0.05 -0.24 -0.04 1.49 -0.39 1do9A3 ILE 76 HG13 -0.77 0.03 -0.35 -0.04 1.21 0.07 1do9A3 ILE 76 HG23 -0.26 0.06 -0.11 -0.04 0.93 0.58 1do9A3 ILE 76 HD13 -1.67 -0.03 -0.20 -0.04 0.88 -1.06 1do9A3 GLY 77 H -0.28 0.40 0.15 -0.55 8.43 8.15 1do9A3 GLY 77 HA2 -0.12 0.02 0.24 -0.51 4.01 3.65 1do9A3 GLY 77 HA3 -0.11 0.05 0.72 -0.51 4.01 4.15 1do9A3 GLU 78 H -0.21 0.07 0.32 -0.55 8.60 8.23 1do9A3 GLU 78 HA -0.12 -0.01 0.85 -0.75 4.29 4.26 1do9A3 GLU 78 HB2 -0.20 0.13 0.28 -0.04 2.09 2.26 1do9A3 GLU 78 HB3 -0.22 0.09 0.12 -0.04 1.99 1.94 1do9A3 GLU 78 HG2 -0.78 -0.07 0.04 -0.04 2.34 1.49 1do9A3 GLU 78 HG3 -1.05 -0.08 -0.02 -0.04 2.34 1.15 1do9A3 LEU 79 H -0.04 0.28 0.06 -0.55 8.37 8.13 1do9A3 LEU 79 HA 0.09 0.14 0.60 -0.75 4.35 4.43 1do9A3 LEU 79 HB2 0.04 0.11 0.04 -0.04 1.64 1.79 1do9A3 LEU 79 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 1do9A3 LEU 79 HG 0.07 -0.02 -0.03 -0.04 1.64 1.62 1do9A3 LEU 79 HD13 0.06 -0.00 -0.31 -0.04 0.93 0.64 1do9A3 LEU 79 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 1do9A3 HIS 80 H 0.23 0.21 0.21 -0.55 8.41 8.52 1do9A3 HIS 80 HA 0.09 0.13 0.27 -0.75 4.63 4.36 1do9A3 HIS 80 HB2 0.08 -0.15 0.08 -0.04 3.26 3.23 1do9A3 HIS 80 HB3 0.07 0.04 -0.17 -0.04 3.20 3.10 1do9A3 HIS 80 HD2 0.13 -0.04 -0.69 -0.04 6.97 6.32 1do9A3 HIS 80 HE1 0.07 0.02 -0.02 -0.04 7.75 7.78 1do9A3 PRO 81 HA 0.03 0.00 0.49 -0.51 4.44 4.45 1do9A3 PRO 81 HB2 0.03 0.15 0.06 -0.04 2.28 2.49 1do9A3 PRO 81 HB3 0.08 -0.03 0.04 -0.04 2.02 2.07 1do9A3 PRO 81 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 1do9A3 PRO 81 HG3 0.05 0.03 0.06 -0.04 2.03 2.14 1do9A3 PRO 81 HD2 -0.26 0.07 0.10 -0.04 3.68 3.56 1do9A3 PRO 81 HD3 0.04 0.12 0.15 -0.04 3.65 3.92 1do9A3 ASP 82 H 0.05 0.21 0.40 -0.55 8.40 8.51 1do9A3 ASP 82 HA 0.03 0.11 0.30 -0.75 4.63 4.32 1do9A3 ASP 82 HB2 0.09 -0.06 -0.31 -0.04 2.71 2.38 1do9A3 ASP 82 HB3 0.06 -0.04 -0.05 -0.04 2.70 2.63 1do9A3 ASP 83 H 0.08 0.43 0.09 -0.55 8.40 8.46 1do9A3 ASP 83 HA 0.04 0.10 0.22 -0.75 4.63 4.25 1do9A3 ASP 83 HB2 0.06 0.04 0.02 -0.04 2.71 2.78 1do9A3 ASP 83 HB3 0.05 0.01 0.13 -0.04 2.70 2.85 1do9A3 ARG 84 H 0.02 0.00 -0.36 -0.55 8.46 7.57 1do9A3 ARG 84 HA -0.01 0.19 0.68 -0.75 4.34 4.45 1do9A3 ARG 84 HB2 0.00 0.00 0.04 -0.04 1.90 1.91 1do9A3 ARG 84 HB3 -0.02 -0.17 0.04 -0.04 1.80 1.60 1do9A3 ARG 84 HG2 -0.11 0.04 0.12 -0.04 1.67 1.68 1do9A3 ARG 84 HG3 -0.10 0.03 0.06 -0.04 1.67 1.62 1do9A3 ARG 84 HD2 -0.20 0.04 0.01 -0.04 3.22 3.02 1do9A3 ARG 84 HD3 -0.08 -0.10 -0.03 -0.04 3.22 2.97 1do9A3 SER 85 H 0.01 0.47 -0.27 -0.55 8.46 8.13 1do9A3 SER 85 HA 0.01 0.09 0.30 -0.75 4.49 4.13 1do9A3 SER 85 HB2 -0.01 0.09 -0.14 -0.04 3.95 3.86 1do9A3 SER 85 HB3 -0.00 -0.00 0.18 -0.04 3.93 4.07 1do9A3 LYS 86 H -0.00 -0.16 -0.30 -0.55 8.42 7.40 1do9A3 LYS 86 HA -0.01 0.14 0.57 -0.75 4.32 4.27 1do9A3 LYS 86 HB2 -0.04 0.16 -0.31 -0.04 1.87 1.64 1do9A3 LYS 86 HB3 -0.03 -0.07 -0.18 -0.04 1.79 1.47 1do9A3 LYS 86 HG2 -0.02 0.22 0.15 -0.04 1.46 1.78 1do9A3 LYS 86 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1do9A3 LYS 86 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 1do9A3 LYS 86 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.68 1do9A3 LYS 86 HE2 -0.01 0.04 0.04 -0.04 2.99 3.02 1do9A3 LYS 86 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1do9A3 LEU 87 H -0.01 -0.07 -0.01 -0.55 8.37 7.73 1do9A3 LEU 87 HA 0.01 0.07 0.55 -0.75 4.35 4.22 1do9A3 LEU 87 HB2 0.01 -0.22 0.21 -0.04 1.64 1.60 1do9A3 LEU 87 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 1do9A3 LEU 87 HG -0.01 0.05 0.04 -0.04 1.64 1.68 1do9A3 LEU 87 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1do9A3 LEU 87 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 1do9A3 SER 88 H 0.01 0.21 0.25 -0.55 8.46 8.39 1do9A3 SER 88 HA 0.01 0.03 0.28 -0.75 4.49 4.05 1do9A3 SER 88 HB2 0.02 -0.05 -0.02 -0.04 3.95 3.85 1do9A3 SER 88 HB3 0.02 0.22 0.15 -0.04 3.93 4.28 1do9A3 LYS 89 H 0.01 0.09 -0.11 -0.55 8.42 7.85 1do9A3 LYS 89 HA 0.01 0.11 0.35 -0.75 4.32 4.04 1do9A3 LYS 89 HB2 0.01 0.12 -0.11 -0.04 1.87 1.85 1do9A3 LYS 89 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 1do9A3 LYS 89 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 1do9A3 LYS 89 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1do9A3 LYS 89 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1do9A3 LYS 89 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1do9A3 LYS 89 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1do9A3 LYS 89 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1do9A3 PRO 90 HA 0.01 0.11 0.58 -0.51 4.44 4.62 1do9A3 PRO 90 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 1do9A3 PRO 90 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1do9A3 PRO 90 HG2 0.02 0.01 -0.03 -0.04 2.03 1.99 1do9A3 PRO 90 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1do9A3 PRO 90 HD2 0.02 0.12 0.08 -0.04 3.68 3.85 1do9A3 PRO 90 HD3 0.01 0.14 -0.02 -0.04 3.65 3.74 1do9A3 MET 91 H 0.01 0.21 0.07 -0.55 8.47 8.21 1do9A3 MET 91 HA 0.01 0.10 0.57 -0.75 4.52 4.45 1do9A3 MET 91 HB2 0.01 0.11 -0.19 -0.04 2.15 2.03 1do9A3 MET 91 HB3 0.00 -0.04 0.09 -0.04 2.03 2.04 1do9A3 MET 91 HG2 0.01 0.05 0.00 -0.04 2.63 2.65 1do9A3 MET 91 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 1do9A3 MET 91 HE3 0.00 -0.01 -0.25 -0.04 2.10 1.81 1do9A3 GLU 92 H 0.01 0.27 0.16 -0.55 8.60 8.49 1do9A3 GLU 92 HA 0.01 0.18 0.69 -0.75 4.29 4.41 1do9A3 GLU 92 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 1do9A3 GLU 92 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1do9A3 GLU 92 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.21 1do9A3 GLU 92 HG3 0.01 0.00 -0.12 -0.04 2.34 2.19 1do9A3 THR 93 H 0.01 0.33 0.22 -0.55 8.28 8.28 1do9A3 THR 93 HA 0.01 0.16 0.48 -0.75 4.39 4.29 1do9A3 THR 93 HB 0.01 0.11 -0.18 -0.04 4.32 4.22 1do9A3 THR 93 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.09 1do9A3 LEU 94 H 0.01 0.16 0.05 -0.55 8.37 8.04 1do9A3 LEU 94 HA 0.01 0.16 0.41 -0.75 4.35 4.16 1do9A3 LEU 94 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 1do9A3 LEU 94 HB3 0.00 0.01 0.10 -0.04 1.64 1.72 1do9A3 LEU 94 HG 0.00 0.02 0.05 -0.04 1.64 1.67 1do9A3 LEU 94 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1do9A3 LEU 94 HD23 0.00 0.00 0.02 -0.04 0.89 0.88