============================================================================= 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 -14.031 -6.661 -1.971 -99.200 -91.000 TYR 7 0.840 -11.328 2.227 -3.433 -99.200 -91.000 HIS 15 0.900 -7.256 6.650 -5.241 -99.200 -91.000 HIS 17 0.900 -2.841 11.805 -8.411 -99.200 -91.000 TRP 22 1.040 -4.836 4.795 -1.752 -99.200 -91.000 TRP6 22 1.020 -6.943 4.266 -2.748 -99.200 -91.000 HIS 26 0.900 2.054 -10.326 0.615 -99.200 -91.000 HIS 27 0.900 -2.911 -11.822 -4.299 -99.200 -91.000 TYR 30 0.840 -1.778 -3.277 2.822 -99.200 -91.000 PHE 35 1.000 3.761 3.994 8.235 -99.200 -91.000 HIS 39 0.900 8.124 3.001 6.210 -99.200 -91.000 PHE 58 1.000 5.160 -6.209 4.480 -99.200 -91.000 HIS 63 0.900 8.506 -3.689 5.966 -99.200 -91.000 PHE 74 1.000 -0.137 2.040 7.461 -99.200 -91.000 HIS 80 0.900 -13.995 -3.776 -8.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1do9A1 ASP 1 HA 0.00 -0.21 0.21 -0.75 4.63 3.88 1do9A1 ASP 1 HB2 0.06 0.11 0.18 -0.04 2.71 3.02 1do9A1 ASP 1 HB3 -0.02 0.08 -0.12 -0.04 2.70 2.60 1do9A1 LYS 2 H -0.03 0.01 -0.01 -0.55 8.42 7.84 1do9A1 LYS 2 HA -0.07 0.30 0.94 -0.75 4.32 4.73 1do9A1 LYS 2 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 1do9A1 LYS 2 HB3 -0.03 0.11 -0.11 -0.04 1.79 1.71 1do9A1 LYS 2 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1do9A1 LYS 2 HG3 -0.02 -0.05 0.15 -0.04 1.46 1.50 1do9A1 LYS 2 HD2 -0.02 -0.05 0.06 -0.04 1.69 1.64 1do9A1 LYS 2 HD3 -0.03 -0.02 0.10 -0.04 1.68 1.69 1do9A1 LYS 2 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 1do9A1 LYS 2 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1do9A1 ASP 3 H -0.11 0.55 0.03 -0.55 8.40 8.32 1do9A1 ASP 3 HA -0.08 0.10 0.42 -0.75 4.63 4.31 1do9A1 ASP 3 HB2 -0.05 0.02 -0.33 -0.04 2.71 2.31 1do9A1 ASP 3 HB3 -0.08 0.00 -0.11 -0.04 2.70 2.47 1do9A1 VAL 4 H -0.13 0.17 -0.07 -0.55 8.24 7.65 1do9A1 VAL 4 HA -0.26 0.17 0.49 -0.75 4.13 3.77 1do9A1 VAL 4 HB -0.32 -0.03 0.14 -0.04 2.12 1.87 1do9A1 VAL 4 HG13 -0.48 0.00 -0.17 -0.04 0.97 0.28 1do9A1 VAL 4 HG23 -0.17 0.06 -0.29 -0.04 0.95 0.51 1do9A1 LYS 5 H -0.22 0.60 -0.14 -0.55 8.42 8.11 1do9A1 LYS 5 HA -0.20 0.11 0.68 -0.75 4.32 4.16 1do9A1 LYS 5 HB2 -0.16 -0.01 0.10 -0.04 1.87 1.76 1do9A1 LYS 5 HB3 -0.48 0.06 0.22 -0.04 1.79 1.55 1do9A1 LYS 5 HG2 -0.48 0.00 -0.01 -0.04 1.46 0.93 1do9A1 LYS 5 HG3 -0.16 -0.01 0.05 -0.04 1.46 1.30 1do9A1 LYS 5 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1do9A1 LYS 5 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 1do9A1 LYS 5 HE2 0.09 -0.01 0.00 -0.04 2.99 3.02 1do9A1 LYS 5 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1do9A1 TYR 6 H -0.18 0.48 0.04 -0.55 8.29 8.08 1do9A1 TYR 6 HA -0.01 0.02 0.47 -0.75 4.56 4.29 1do9A1 TYR 6 HB2 -0.15 -0.01 0.17 -0.04 3.06 3.03 1do9A1 TYR 6 HB3 -0.16 -0.06 0.01 -0.04 2.98 2.72 1do9A1 TYR 6 HD2 -0.05 0.06 -0.12 -0.04 7.15 7.00 1do9A1 TYR 6 HE2 -0.05 0.05 -0.02 -0.04 6.85 6.80 1do9A1 TYR 7 H 0.26 0.30 0.33 -0.55 8.29 8.63 1do9A1 TYR 7 HA 0.19 0.15 0.86 -0.75 4.56 5.00 1do9A1 TYR 7 HB2 0.11 -0.05 0.00 -0.04 3.06 3.09 1do9A1 TYR 7 HB3 0.24 -0.06 -0.02 -0.04 2.98 3.09 1do9A1 TYR 7 HD2 0.01 -0.13 -0.04 -0.04 7.15 6.95 1do9A1 TYR 7 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 1do9A1 THR 8 H 0.15 0.16 0.17 -0.55 8.28 8.22 1do9A1 THR 8 HA -0.23 0.12 0.69 -0.75 4.39 4.21 1do9A1 THR 8 HB -0.11 -0.01 0.08 -0.04 4.32 4.25 1do9A1 THR 8 HG23 -0.55 0.05 -0.01 -0.04 1.22 0.67 1do9A1 LEU 9 H 0.01 0.21 0.17 -0.55 8.37 8.22 1do9A1 LEU 9 HA 0.09 0.09 0.27 -0.75 4.35 4.05 1do9A1 LEU 9 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 1do9A1 LEU 9 HB3 0.05 0.10 0.05 -0.04 1.64 1.79 1do9A1 LEU 9 HG 0.05 0.09 0.07 -0.04 1.64 1.81 1do9A1 LEU 9 HD13 0.09 0.01 0.01 -0.04 0.93 1.01 1do9A1 LEU 9 HD23 0.05 -0.00 0.13 -0.04 0.89 1.02 1do9A1 GLU 10 H 0.01 0.05 -0.19 -0.55 8.60 7.93 1do9A1 GLU 10 HA 0.00 0.14 0.35 -0.75 4.29 4.02 1do9A1 GLU 10 HB2 -0.00 -0.10 0.04 -0.04 2.09 1.98 1do9A1 GLU 10 HB3 -0.01 0.09 -0.08 -0.04 1.99 1.95 1do9A1 GLU 10 HG2 -0.01 0.08 0.01 -0.04 2.34 2.39 1do9A1 GLU 10 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 1do9A1 GLU 11 H 0.04 0.03 -0.32 -0.55 8.60 7.81 1do9A1 GLU 11 HA -0.06 0.09 0.29 -0.75 4.29 3.86 1do9A1 GLU 11 HB2 0.14 -0.08 0.12 -0.04 2.09 2.23 1do9A1 GLU 11 HB3 0.21 0.05 0.12 -0.04 1.99 2.33 1do9A1 GLU 11 HG2 -0.16 0.01 -0.05 -0.04 2.34 2.10 1do9A1 GLU 11 HG3 0.07 0.03 -0.15 -0.04 2.34 2.26 1do9A1 ILE 12 H 0.17 0.41 -0.18 -0.55 8.25 8.10 1do9A1 ILE 12 HA 0.45 0.02 0.31 -0.75 4.18 4.21 1do9A1 ILE 12 HB 0.16 0.16 0.07 -0.04 1.89 2.24 1do9A1 ILE 12 HG12 0.26 -0.02 -0.15 -0.04 1.49 1.53 1do9A1 ILE 12 HG13 0.43 -0.04 -0.12 -0.04 1.21 1.44 1do9A1 ILE 12 HG23 0.23 0.00 -0.17 -0.04 0.93 0.96 1do9A1 ILE 12 HD13 0.20 -0.02 -0.41 -0.04 0.88 0.61 1do9A1 LYS 13 H 0.04 0.46 -0.30 -0.55 8.42 8.06 1do9A1 LYS 13 HA -0.02 0.07 0.52 -0.75 4.32 4.14 1do9A1 LYS 13 HB2 -0.00 0.00 0.15 -0.04 1.87 1.98 1do9A1 LYS 13 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.87 1do9A1 LYS 13 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 1do9A1 LYS 13 HG3 0.04 -0.00 0.02 -0.04 1.46 1.47 1do9A1 LYS 13 HD2 0.04 -0.06 0.00 -0.04 1.69 1.63 1do9A1 LYS 13 HD3 0.03 -0.06 -0.24 -0.04 1.68 1.37 1do9A1 LYS 13 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1do9A1 LYS 13 HE3 0.01 0.04 0.02 -0.04 2.99 3.03 1do9A1 LYS 14 H -0.13 0.41 -0.80 -0.55 8.42 7.35 1do9A1 LYS 14 HA -0.17 0.10 0.70 -0.75 4.32 4.20 1do9A1 LYS 14 HB2 -0.13 0.07 -0.15 -0.04 1.87 1.63 1do9A1 LYS 14 HB3 -0.31 0.06 0.09 -0.04 1.79 1.59 1do9A1 LYS 14 HG2 -0.13 -0.02 0.15 -0.04 1.46 1.41 1do9A1 LYS 14 HG3 -0.10 -0.02 0.02 -0.04 1.46 1.32 1do9A1 LYS 14 HD2 -0.22 -0.03 -0.02 -0.04 1.69 1.39 1do9A1 LYS 14 HD3 -0.26 -0.02 0.03 -0.04 1.68 1.40 1do9A1 LYS 14 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1do9A1 LYS 14 HE3 -0.07 -0.05 -0.04 -0.04 2.99 2.79 1do9A1 HIS 15 H -0.20 0.36 0.05 -0.55 8.41 8.09 1do9A1 HIS 15 HA -0.26 0.15 0.79 -0.75 4.63 4.56 1do9A1 HIS 15 HB2 -0.81 0.06 0.19 -0.04 3.26 2.66 1do9A1 HIS 15 HB3 -1.40 0.15 0.27 -0.04 3.20 2.18 1do9A1 HIS 15 HD2 -0.62 -0.08 0.09 -0.04 6.97 6.32 1do9A1 HIS 15 HE1 -0.49 -0.08 -0.07 -0.04 7.75 7.07 1do9A1 ASN 16 H -0.24 0.18 -0.14 -0.55 8.53 7.78 1do9A1 ASN 16 HA -0.09 -0.04 0.35 -0.75 4.76 4.22 1do9A1 ASN 16 HB2 -0.12 0.05 0.01 -0.04 2.88 2.77 1do9A1 ASN 16 HB3 -0.07 0.02 -0.17 -0.04 2.79 2.52 1do9A1 ASN 16 HD21 -0.10 -0.03 -0.06 -0.04 7.03 6.79 1do9A1 ASN 16 HD22 -0.15 0.43 -0.21 -0.04 7.74 7.77 1do9A1 HIS 17 H -0.02 0.26 0.11 -0.55 8.41 8.22 1do9A1 HIS 17 HA -0.05 0.26 0.85 -0.75 4.63 4.93 1do9A1 HIS 17 HB2 -0.08 -0.16 0.03 -0.04 3.26 3.01 1do9A1 HIS 17 HB3 -0.06 0.01 -0.04 -0.04 3.20 3.07 1do9A1 HIS 17 HD2 -0.19 0.01 -0.44 -0.04 6.97 6.29 1do9A1 HIS 17 HE1 -0.10 -0.01 -0.09 -0.04 7.75 7.51 1do9A1 SER 18 H 0.07 -0.03 0.12 -0.55 8.46 8.08 1do9A1 SER 18 HA 0.02 0.09 0.40 -0.75 4.49 4.24 1do9A1 SER 18 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 1do9A1 SER 18 HB3 0.02 0.24 0.28 -0.04 3.93 4.43 1do9A1 LYS 19 H 0.03 0.19 0.13 -0.55 8.42 8.22 1do9A1 LYS 19 HA 0.02 0.20 0.74 -0.75 4.32 4.53 1do9A1 LYS 19 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 1do9A1 LYS 19 HB3 -0.00 0.06 0.17 -0.04 1.79 1.98 1do9A1 LYS 19 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 1do9A1 LYS 19 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.36 1do9A1 LYS 19 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1do9A1 LYS 19 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1do9A1 LYS 19 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1do9A1 LYS 19 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1do9A1 SER 20 H 0.01 -0.10 -0.31 -0.55 8.46 7.52 1do9A1 SER 20 HA -0.01 0.13 0.48 -0.75 4.49 4.34 1do9A1 SER 20 HB2 -0.06 0.01 0.10 -0.04 3.95 3.97 1do9A1 SER 20 HB3 -0.54 -0.01 0.29 -0.04 3.93 3.62 1do9A1 THR 21 H 0.05 0.14 -0.06 -0.55 8.28 7.87 1do9A1 THR 21 HA 0.06 0.05 0.44 -0.75 4.39 4.19 1do9A1 THR 21 HB 0.06 -0.07 0.04 -0.04 4.32 4.31 1do9A1 THR 21 HG23 0.05 0.02 -0.20 -0.04 1.22 1.05 1do9A1 TRP 22 H 0.19 0.19 0.38 -0.55 7.97 8.18 1do9A1 TRP 22 HA 0.01 0.23 0.99 -0.75 4.62 5.10 1do9A1 TRP 22 HB2 0.03 -0.02 0.20 -0.04 3.23 3.40 1do9A1 TRP 22 HB3 0.01 -0.05 0.23 -0.04 3.23 3.39 1do9A1 TRP 22 HD1 -0.05 -0.18 -0.58 -0.04 7.22 6.37 1do9A1 TRP 22 HE1 -0.16 -0.05 -0.06 -0.04 10.20 9.89 1do9A1 TRP 22 HE3 -0.09 -0.07 -0.04 -0.04 7.59 7.35 1do9A1 TRP 22 HZ2 -0.47 0.00 -0.03 -0.04 7.44 6.90 1do9A1 TRP 22 HZ3 -0.77 -0.10 -0.18 -0.04 7.13 6.04 1do9A1 TRP 22 HH2 -1.31 -0.00 -0.07 -0.04 7.19 5.77 1do9A1 LEU 23 H 0.22 0.53 0.37 -0.55 8.37 8.94 1do9A1 LEU 23 HA 0.13 -0.02 0.47 -0.75 4.35 4.18 1do9A1 LEU 23 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 1do9A1 LEU 23 HB3 0.08 0.23 0.15 -0.04 1.64 2.06 1do9A1 LEU 23 HG 0.12 -0.07 -0.47 -0.04 1.64 1.17 1do9A1 LEU 23 HD13 -0.03 -0.03 -0.32 -0.04 0.93 0.51 1do9A1 LEU 23 HD23 0.04 0.02 -0.21 -0.04 0.89 0.69 1do9A1 ILE 24 H 0.06 0.74 0.25 -0.55 8.25 8.74 1do9A1 ILE 24 HA 0.13 0.46 0.99 -0.75 4.18 5.01 1do9A1 ILE 24 HB 0.03 -0.04 -0.04 -0.04 1.89 1.80 1do9A1 ILE 24 HG12 0.10 0.02 -0.33 -0.04 1.49 1.23 1do9A1 ILE 24 HG13 0.08 0.00 -0.15 -0.04 1.21 1.11 1do9A1 ILE 24 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 1do9A1 ILE 24 HD13 0.12 0.03 -0.27 -0.04 0.88 0.72 1do9A1 LEU 25 H 0.18 0.47 0.00 -0.55 8.37 8.47 1do9A1 LEU 25 HA -0.20 -0.03 0.90 -0.75 4.35 4.27 1do9A1 LEU 25 HB2 -0.90 0.07 0.02 -0.04 1.64 0.79 1do9A1 LEU 25 HB3 -0.53 0.08 -0.03 -0.04 1.64 1.12 1do9A1 LEU 25 HG -0.19 -0.08 -0.37 -0.04 1.64 0.97 1do9A1 LEU 25 HD13 -0.42 0.03 -0.15 -0.04 0.93 0.34 1do9A1 LEU 25 HD23 -0.24 -0.01 -0.22 -0.04 0.89 0.38 1do9A1 HIS 26 H -0.33 0.08 0.01 -0.55 8.41 7.63 1do9A1 HIS 26 HA -0.35 0.01 0.32 -0.75 4.63 3.85 1do9A1 HIS 26 HB2 -0.10 0.22 0.11 -0.04 3.26 3.45 1do9A1 HIS 26 HB3 -0.09 0.04 0.06 -0.04 3.20 3.18 1do9A1 HIS 26 HD2 -0.45 -0.02 -0.32 -0.04 6.97 6.13 1do9A1 HIS 26 HE1 -0.04 0.04 -0.04 -0.04 7.75 7.66 1do9A1 HIS 27 H -0.35 0.04 0.00 -0.55 8.41 7.56 1do9A1 HIS 27 HA 0.06 -0.02 0.25 -0.75 4.63 4.17 1do9A1 HIS 27 HB2 0.06 0.12 0.13 -0.04 3.26 3.53 1do9A1 HIS 27 HB3 0.06 0.01 0.20 -0.04 3.20 3.42 1do9A1 HIS 27 HD2 0.03 0.02 0.07 -0.04 6.97 7.05 1do9A1 HIS 27 HE1 0.04 0.02 -0.02 -0.04 7.75 7.74 1do9A1 LYS 28 H 0.10 0.05 -0.42 -0.55 8.42 7.60 1do9A1 LYS 28 HA -0.01 0.04 0.85 -0.75 4.32 4.45 1do9A1 LYS 28 HB2 0.20 0.27 -0.15 -0.04 1.87 2.15 1do9A1 LYS 28 HB3 -0.16 -0.02 -0.11 -0.04 1.79 1.46 1do9A1 LYS 28 HG2 -0.15 -0.01 0.09 -0.04 1.46 1.35 1do9A1 LYS 28 HG3 0.01 0.11 -0.04 -0.04 1.46 1.50 1do9A1 LYS 28 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1do9A1 LYS 28 HD3 0.09 0.08 0.03 -0.04 1.68 1.83 1do9A1 LYS 28 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1do9A1 LYS 28 HE3 -0.14 -0.00 0.01 -0.04 2.99 2.82 1do9A1 VAL 29 H -0.20 0.58 0.16 -0.55 8.24 8.24 1do9A1 VAL 29 HA 0.02 0.23 0.85 -0.75 4.13 4.48 1do9A1 VAL 29 HB -0.13 -0.04 -0.36 -0.04 2.12 1.54 1do9A1 VAL 29 HG13 -0.48 0.00 -0.19 -0.04 0.97 0.25 1do9A1 VAL 29 HG23 0.11 -0.02 -0.37 -0.04 0.95 0.63 1do9A1 TYR 30 H 0.15 0.55 0.36 -0.55 8.29 8.80 1do9A1 TYR 30 HA -0.15 0.32 0.75 -0.75 4.56 4.72 1do9A1 TYR 30 HB2 -0.02 -0.06 -0.05 -0.04 3.06 2.89 1do9A1 TYR 30 HB3 0.03 0.03 -0.16 -0.04 2.98 2.84 1do9A1 TYR 30 HD2 0.04 -0.01 -0.18 -0.04 7.15 6.96 1do9A1 TYR 30 HE2 -0.08 0.13 0.00 -0.04 6.85 6.85 1do9A1 ASP 31 H -0.03 0.67 0.17 -0.55 8.40 8.66 1do9A1 ASP 31 HA 0.10 0.15 0.83 -0.75 4.63 4.95 1do9A1 ASP 31 HB2 -0.65 0.01 -0.14 -0.04 2.71 1.89 1do9A1 ASP 31 HB3 -0.14 0.17 0.14 -0.04 2.70 2.83 1do9A1 LEU 32 H 0.05 0.64 0.15 -0.55 8.37 8.67 1do9A1 LEU 32 HA -0.53 0.25 0.79 -0.75 4.35 4.11 1do9A1 LEU 32 HB2 0.04 -0.04 0.03 -0.04 1.64 1.63 1do9A1 LEU 32 HB3 -0.36 0.08 -0.01 -0.04 1.64 1.31 1do9A1 LEU 32 HG 0.04 0.10 -0.16 -0.04 1.64 1.58 1do9A1 LEU 32 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.84 1do9A1 LEU 32 HD23 0.05 0.04 -0.42 -0.04 0.89 0.51 1do9A1 THR 33 H 0.05 0.20 -0.17 -0.55 8.28 7.81 1do9A1 THR 33 HA 0.04 0.08 0.51 -0.75 4.39 4.27 1do9A1 THR 33 HB 0.08 0.05 0.03 -0.04 4.32 4.44 1do9A1 THR 33 HG23 0.05 0.12 -0.12 -0.04 1.22 1.22 1do9A1 LYS 34 H 0.01 0.19 -0.14 -0.55 8.42 7.93 1do9A1 LYS 34 HA 0.04 0.10 0.46 -0.75 4.32 4.17 1do9A1 LYS 34 HB2 0.04 -0.01 0.07 -0.04 1.87 1.94 1do9A1 LYS 34 HB3 0.05 0.09 -0.02 -0.04 1.79 1.87 1do9A1 LYS 34 HG2 0.06 -0.02 0.16 -0.04 1.46 1.61 1do9A1 LYS 34 HG3 0.05 0.00 0.05 -0.04 1.46 1.52 1do9A1 LYS 34 HD2 0.08 0.06 -0.02 -0.04 1.69 1.77 1do9A1 LYS 34 HD3 0.12 0.01 -0.05 -0.04 1.68 1.72 1do9A1 LYS 34 HE2 0.08 0.01 0.01 -0.04 2.99 3.05 1do9A1 LYS 34 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 1do9A1 PHE 35 H 0.04 0.11 -1.04 -0.55 8.34 6.89 1do9A1 PHE 35 HA 0.02 0.17 0.68 -0.75 4.62 4.73 1do9A1 PHE 35 HB2 -0.49 0.04 -0.07 -0.04 3.15 2.59 1do9A1 PHE 35 HB3 -0.39 0.03 -0.00 -0.04 3.06 2.66 1do9A1 PHE 35 HD2 0.08 0.00 -0.10 -0.04 7.28 7.22 1do9A1 PHE 35 HE2 0.26 0.04 -0.04 -0.04 7.38 7.59 1do9A1 PHE 35 HZ 0.39 -0.03 0.02 -0.04 7.32 7.67 1do9A1 LEU 36 H 0.00 0.36 -0.08 -0.55 8.37 8.11 1do9A1 LEU 36 HA -0.09 0.01 0.44 -0.75 4.35 3.96 1do9A1 LEU 36 HB2 -0.01 0.18 0.30 -0.04 1.64 2.08 1do9A1 LEU 36 HB3 -0.02 -0.07 0.09 -0.04 1.64 1.60 1do9A1 LEU 36 HG 0.01 0.08 0.14 -0.04 1.64 1.83 1do9A1 LEU 36 HD13 0.01 0.00 0.10 -0.04 0.93 1.00 1do9A1 LEU 36 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.84 1do9A1 GLU 37 H -0.03 0.17 -0.03 -0.55 8.60 8.15 1do9A1 GLU 37 HA -0.05 0.11 0.52 -0.75 4.29 4.12 1do9A1 GLU 37 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 1do9A1 GLU 37 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.95 1do9A1 GLU 37 HG2 -0.00 0.04 -0.10 -0.04 2.34 2.24 1do9A1 GLU 37 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 1do9A1 GLU 38 H -0.11 0.00 -0.81 -0.55 8.60 7.14 1do9A1 GLU 38 HA -0.02 0.09 0.56 -0.75 4.29 4.17 1do9A1 GLU 38 HB2 0.08 0.11 0.13 -0.04 2.09 2.36 1do9A1 GLU 38 HB3 0.30 -0.02 0.11 -0.04 1.99 2.33 1do9A1 GLU 38 HG2 0.15 -0.04 0.07 -0.04 2.34 2.49 1do9A1 GLU 38 HG3 0.06 -0.02 -0.00 -0.04 2.34 2.34 1do9A1 HIS 39 H -0.36 0.25 -0.46 -0.55 8.41 7.30 1do9A1 HIS 39 HA -1.03 0.07 0.63 -0.75 4.63 3.55 1do9A1 HIS 39 HB2 -1.34 0.00 0.05 -0.04 3.26 1.93 1do9A1 HIS 39 HB3 -0.41 0.36 0.27 -0.04 3.20 3.38 1do9A1 HIS 39 HD2 -0.05 -0.03 -0.25 -0.04 6.97 6.59 1do9A1 HIS 39 HE1 0.40 -0.04 -0.10 -0.04 7.75 7.96 1do9A1 PRO 40 HA -0.13 0.10 0.51 -0.51 4.44 4.40 1do9A1 PRO 40 HB2 -0.08 -0.01 0.12 -0.04 2.28 2.27 1do9A1 PRO 40 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1do9A1 PRO 40 HG2 0.01 -0.04 0.14 -0.04 2.03 2.10 1do9A1 PRO 40 HG3 0.09 0.03 0.09 -0.04 2.03 2.20 1do9A1 PRO 40 HD2 0.20 0.02 0.17 -0.04 3.68 4.03 1do9A1 PRO 40 HD3 0.16 0.32 0.28 -0.04 3.65 4.37 1do9A1 GLY 41 H -0.19 0.40 0.12 -0.55 8.43 8.21 1do9A1 GLY 41 HA2 -0.13 -0.00 0.28 -0.51 4.01 3.65 1do9A1 GLY 41 HA3 -0.27 0.06 0.58 -0.51 4.01 3.87 1do9A1 GLY 42 H -0.00 0.32 -0.02 -0.55 8.43 8.18 1do9A1 GLY 42 HA2 0.01 0.18 0.57 -0.51 4.01 4.26 1do9A1 GLY 42 HA3 0.05 -0.13 0.37 -0.51 4.01 3.79 1do9A1 GLU 43 H 0.05 -0.06 0.20 -0.55 8.60 8.24 1do9A1 GLU 43 HA -0.00 0.27 0.70 -0.75 4.29 4.51 1do9A1 GLU 43 HB2 -0.02 0.29 -0.33 -0.04 2.09 1.99 1do9A1 GLU 43 HB3 0.00 -0.05 -0.04 -0.04 1.99 1.86 1do9A1 GLU 43 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1do9A1 GLU 43 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.23 1do9A1 GLU 44 H 0.02 0.22 0.20 -0.55 8.60 8.49 1do9A1 GLU 44 HA 0.01 0.14 0.34 -0.75 4.29 4.03 1do9A1 GLU 44 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1do9A1 GLU 44 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1do9A1 GLU 44 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 1do9A1 GLU 44 HG3 0.00 0.05 0.04 -0.04 2.34 2.40 1do9A1 VAL 45 H 0.04 -0.01 -0.19 -0.55 8.24 7.52 1do9A1 VAL 45 HA 0.03 0.10 0.46 -0.75 4.13 3.96 1do9A1 VAL 45 HB 0.07 0.06 -0.09 -0.04 2.12 2.11 1do9A1 VAL 45 HG13 0.05 0.03 -0.02 -0.04 0.97 0.98 1do9A1 VAL 45 HG23 0.13 -0.01 -0.15 -0.04 0.95 0.87 1do9A1 LEU 46 H 0.00 0.21 -0.39 -0.55 8.37 7.64 1do9A1 LEU 46 HA 0.01 0.05 0.25 -0.75 4.35 3.91 1do9A1 LEU 46 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 1do9A1 LEU 46 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 1do9A1 LEU 46 HG -0.08 -0.02 0.01 -0.04 1.64 1.51 1do9A1 LEU 46 HD13 -0.13 0.04 -0.07 -0.04 0.93 0.73 1do9A1 LEU 46 HD23 -0.25 -0.04 -0.23 -0.04 0.89 0.34 1do9A1 ARG 47 H 0.01 0.24 -0.44 -0.55 8.46 7.72 1do9A1 ARG 47 HA 0.01 0.05 0.59 -0.75 4.34 4.24 1do9A1 ARG 47 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 1do9A1 ARG 47 HB3 0.00 0.07 0.03 -0.04 1.80 1.86 1do9A1 ARG 47 HG2 -0.01 0.01 0.07 -0.04 1.67 1.69 1do9A1 ARG 47 HG3 -0.00 -0.05 -0.02 -0.04 1.67 1.55 1do9A1 ARG 47 HD2 -0.01 0.06 -0.03 -0.04 3.22 3.20 1do9A1 ARG 47 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1do9A1 GLU 48 H 0.02 0.43 -0.07 -0.55 8.60 8.43 1do9A1 GLU 48 HA 0.01 0.07 0.38 -0.75 4.29 3.99 1do9A1 GLU 48 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 1do9A1 GLU 48 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 1do9A1 GLU 48 HG2 0.01 0.03 0.06 -0.04 2.34 2.39 1do9A1 GLU 48 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 1do9A1 GLN 49 H 0.02 0.22 -0.62 -0.55 8.47 7.54 1do9A1 GLN 49 HA 0.02 0.16 0.61 -0.75 4.36 4.38 1do9A1 GLN 49 HB2 0.03 0.09 -0.11 -0.04 2.15 2.11 1do9A1 GLN 49 HB3 0.02 -0.14 -0.23 -0.04 2.02 1.63 1do9A1 GLN 49 HG2 0.02 -0.03 -0.43 -0.04 2.40 1.93 1do9A1 GLN 49 HG3 0.03 -0.09 -0.08 -0.04 2.39 2.21 1do9A1 GLN 49 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.84 1do9A1 GLN 49 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1do9A1 ALA 50 H 0.02 0.24 -0.38 -0.55 8.40 7.72 1do9A1 ALA 50 HA 0.06 0.29 0.61 -0.75 4.34 4.54 1do9A1 ALA 50 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 1do9A1 GLY 51 H 0.12 0.52 0.04 -0.55 8.43 8.57 1do9A1 GLY 51 HA2 0.15 -0.08 0.13 -0.51 4.01 3.70 1do9A1 GLY 51 HA3 0.05 0.09 0.33 -0.51 4.01 3.97 1do9A1 GLY 52 H 0.06 0.45 -0.24 -0.55 8.43 8.14 1do9A1 GLY 52 HA2 0.03 0.10 0.69 -0.51 4.01 4.32 1do9A1 GLY 52 HA3 0.02 0.09 0.08 -0.51 4.01 3.70 1do9A1 ASP 53 H 0.01 0.20 0.15 -0.55 8.40 8.21 1do9A1 ASP 53 HA -0.03 0.27 0.72 -0.75 4.63 4.84 1do9A1 ASP 53 HB2 -0.04 -0.08 0.21 -0.04 2.71 2.76 1do9A1 ASP 53 HB3 -0.04 0.02 0.16 -0.04 2.70 2.80 1do9A1 ALA 54 H -0.03 0.42 0.32 -0.55 8.40 8.57 1do9A1 ALA 54 HA 0.01 0.15 0.56 -0.75 4.34 4.32 1do9A1 ALA 54 HB3 0.02 0.05 -0.00 -0.04 1.41 1.43 1do9A1 THR 55 H -0.10 0.18 -0.19 -0.55 8.28 7.62 1do9A1 THR 55 HA -0.10 0.06 0.35 -0.75 4.39 3.95 1do9A1 THR 55 HB -0.21 0.06 0.06 -0.04 4.32 4.19 1do9A1 THR 55 HG23 -0.74 0.02 -0.01 -0.04 1.22 0.45 1do9A1 GLU 56 H -0.03 0.20 -0.27 -0.55 8.60 7.96 1do9A1 GLU 56 HA 0.02 0.08 0.38 -0.75 4.29 4.01 1do9A1 GLU 56 HB2 0.00 0.06 0.09 -0.04 2.09 2.21 1do9A1 GLU 56 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1do9A1 GLU 56 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1do9A1 GLU 56 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 1do9A1 ASN 57 H 0.06 0.25 -0.31 -0.55 8.53 7.98 1do9A1 ASN 57 HA 0.07 0.07 0.43 -0.75 4.76 4.58 1do9A1 ASN 57 HB2 0.09 0.13 0.15 -0.04 2.88 3.22 1do9A1 ASN 57 HB3 0.12 0.00 -0.11 -0.04 2.79 2.76 1do9A1 ASN 57 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.02 1do9A1 ASN 57 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 1do9A1 PHE 58 H 0.21 0.44 0.05 -0.55 8.34 8.49 1do9A1 PHE 58 HA 0.28 0.00 0.39 -0.75 4.62 4.53 1do9A1 PHE 58 HB2 -0.06 -0.01 0.01 -0.04 3.15 3.06 1do9A1 PHE 58 HB3 0.02 0.05 0.05 -0.04 3.06 3.13 1do9A1 PHE 58 HD2 -0.12 0.02 -0.22 -0.04 7.28 6.91 1do9A1 PHE 58 HE2 -0.17 0.05 -0.11 -0.04 7.38 7.10 1do9A1 PHE 58 HZ -0.12 0.03 -0.12 -0.04 7.32 7.07 1do9A1 GLU 59 H 0.23 0.52 -0.41 -0.55 8.60 8.40 1do9A1 GLU 59 HA 0.22 0.03 0.59 -0.75 4.29 4.38 1do9A1 GLU 59 HB2 0.12 0.18 0.10 -0.04 2.09 2.45 1do9A1 GLU 59 HB3 0.10 0.02 -0.08 -0.04 1.99 1.99 1do9A1 GLU 59 HG2 0.31 -0.05 -0.04 -0.04 2.34 2.52 1do9A1 GLU 59 HG3 0.15 -0.04 -0.04 -0.04 2.34 2.37 1do9A1 ASP 60 H 0.09 0.47 0.06 -0.55 8.40 8.48 1do9A1 ASP 60 HA 0.03 -0.01 0.37 -0.75 4.63 4.27 1do9A1 ASP 60 HB2 0.05 0.11 0.29 -0.04 2.71 3.12 1do9A1 ASP 60 HB3 0.02 -0.03 -0.04 -0.04 2.70 2.61 1do9A1 VAL 61 H 0.04 0.45 -0.27 -0.55 8.24 7.91 1do9A1 VAL 61 HA -0.05 0.13 0.73 -0.75 4.13 4.19 1do9A1 VAL 61 HB -0.17 -0.03 -0.01 -0.04 2.12 1.87 1do9A1 VAL 61 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 1do9A1 VAL 61 HG23 -0.30 0.00 -0.12 -0.04 0.95 0.49 1do9A1 GLY 62 H 0.01 0.23 -0.15 -0.55 8.43 7.98 1do9A1 GLY 62 HA2 0.04 -0.03 0.41 -0.51 4.01 3.92 1do9A1 GLY 62 HA3 -0.00 0.08 0.40 -0.51 4.01 3.98 1do9A1 HIS 63 H -0.12 0.26 0.13 -0.55 8.41 8.14 1do9A1 HIS 63 HA -0.19 0.00 0.14 -0.75 4.63 3.83 1do9A1 HIS 63 HB2 -1.10 0.02 0.07 -0.04 3.26 2.21 1do9A1 HIS 63 HB3 -0.39 0.02 -0.05 -0.04 3.20 2.74 1do9A1 HIS 63 HD2 -0.08 -0.06 0.00 -0.04 6.97 6.79 1do9A1 HIS 63 HE1 -0.02 -0.05 -0.10 -0.04 7.75 7.53 1do9A1 SER 64 H -0.02 0.05 0.14 -0.55 8.46 8.08 1do9A1 SER 64 HA -0.01 0.20 0.51 -0.75 4.49 4.44 1do9A1 SER 64 HB2 0.02 -0.12 0.07 -0.04 3.95 3.88 1do9A1 SER 64 HB3 -0.00 -0.05 0.18 -0.04 3.93 4.03 1do9A1 THR 65 H 0.01 0.20 0.19 -0.55 8.28 8.13 1do9A1 THR 65 HA 0.02 0.18 0.41 -0.75 4.39 4.25 1do9A1 THR 65 HB 0.00 -0.03 0.17 -0.04 4.32 4.42 1do9A1 THR 65 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1do9A1 ASP 66 H 0.01 0.13 0.01 -0.55 8.40 7.99 1do9A1 ASP 66 HA -0.01 0.11 0.34 -0.75 4.63 4.31 1do9A1 ASP 66 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 1do9A1 ASP 66 HB3 0.03 0.07 -0.01 -0.04 2.70 2.75 1do9A1 ALA 67 H 0.04 0.06 -0.57 -0.55 8.40 7.37 1do9A1 ALA 67 HA 0.00 0.09 0.55 -0.75 4.34 4.23 1do9A1 ALA 67 HB3 0.11 0.04 -0.00 -0.04 1.41 1.52 1do9A1 ARG 68 H 0.03 0.31 -0.15 -0.55 8.46 8.10 1do9A1 ARG 68 HA 0.16 0.01 0.36 -0.75 4.34 4.12 1do9A1 ARG 68 HB2 0.06 0.03 0.15 -0.04 1.90 2.10 1do9A1 ARG 68 HB3 0.02 0.02 -0.02 -0.04 1.80 1.79 1do9A1 ARG 68 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 1do9A1 ARG 68 HG3 0.09 -0.02 0.09 -0.04 1.67 1.78 1do9A1 ARG 68 HD2 0.25 -0.04 -0.04 -0.04 3.22 3.36 1do9A1 ARG 68 HD3 0.22 0.06 -0.06 -0.04 3.22 3.40 1do9A1 GLU 69 H -0.04 0.27 -0.58 -0.55 8.60 7.71 1do9A1 GLU 69 HA -0.07 0.06 0.47 -0.75 4.29 3.99 1do9A1 GLU 69 HB2 -0.06 0.12 0.16 -0.04 2.09 2.27 1do9A1 GLU 69 HB3 -0.09 0.00 -0.06 -0.04 1.99 1.80 1do9A1 GLU 69 HG2 -0.04 0.00 0.00 -0.04 2.34 2.26 1do9A1 GLU 69 HG3 -0.03 -0.00 -0.05 -0.04 2.34 2.22 1do9A1 LEU 70 H -0.23 0.42 0.08 -0.55 8.37 8.10 1do9A1 LEU 70 HA -0.50 0.06 0.42 -0.75 4.35 3.58 1do9A1 LEU 70 HB2 -0.51 0.04 0.18 -0.04 1.64 1.32 1do9A1 LEU 70 HB3 -1.76 0.00 -0.01 -0.04 1.64 -0.17 1do9A1 LEU 70 HG -0.33 0.02 0.02 -0.04 1.64 1.30 1do9A1 LEU 70 HD13 -0.17 0.01 0.01 -0.04 0.93 0.73 1do9A1 LEU 70 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.79 1do9A1 SER 71 H -0.32 0.41 -0.45 -0.55 8.46 7.55 1do9A1 SER 71 HA 0.12 -0.06 0.40 -0.75 4.49 4.19 1do9A1 SER 71 HB2 -0.01 -0.11 0.03 -0.04 3.95 3.82 1do9A1 SER 71 HB3 -0.02 0.17 0.06 -0.04 3.93 4.10 1do9A1 LYS 72 H -0.14 0.44 -0.28 -0.55 8.42 7.89 1do9A1 LYS 72 HA -0.10 -0.01 0.40 -0.75 4.32 3.86 1do9A1 LYS 72 HB2 -0.08 0.05 0.22 -0.04 1.87 2.02 1do9A1 LYS 72 HB3 -0.09 0.02 0.05 -0.04 1.79 1.73 1do9A1 LYS 72 HG2 -0.06 -0.05 0.04 -0.04 1.46 1.35 1do9A1 LYS 72 HG3 -0.08 0.01 0.12 -0.04 1.46 1.47 1do9A1 LYS 72 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.59 1do9A1 LYS 72 HD3 -0.05 0.04 0.04 -0.04 1.68 1.67 1do9A1 LYS 72 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 1do9A1 LYS 72 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1do9A1 THR 73 H -0.23 0.26 -0.23 -0.55 8.28 7.53 1do9A1 THR 73 HA -0.04 0.30 0.84 -0.75 4.39 4.73 1do9A1 THR 73 HB -0.09 -0.13 0.06 -0.04 4.32 4.12 1do9A1 THR 73 HG23 -0.08 -0.00 0.00 -0.04 1.22 1.10 1do9A1 PHE 74 H -0.02 0.24 -0.27 -0.55 8.34 7.73 1do9A1 PHE 74 HA -0.07 0.15 0.85 -0.75 4.62 4.80 1do9A1 PHE 74 HB2 0.15 0.07 0.09 -0.04 3.15 3.42 1do9A1 PHE 74 HB3 0.11 -0.31 -0.03 -0.04 3.06 2.79 1do9A1 PHE 74 HD2 -0.06 0.08 -0.29 -0.04 7.28 6.97 1do9A1 PHE 74 HE2 -0.49 -0.03 -0.11 -0.04 7.38 6.72 1do9A1 PHE 74 HZ -2.39 0.00 -0.07 -0.04 7.32 4.81 1do9A1 ILE 75 H -0.16 0.33 0.08 -0.55 8.25 7.95 1do9A1 ILE 75 HA -0.54 0.06 0.84 -0.75 4.18 3.78 1do9A1 ILE 75 HB -0.38 0.10 0.22 -0.04 1.89 1.79 1do9A1 ILE 75 HG12 -0.39 -0.05 0.09 -0.04 1.49 1.09 1do9A1 ILE 75 HG13 -0.46 0.09 0.28 -0.04 1.21 1.08 1do9A1 ILE 75 HG23 -0.22 -0.00 -0.01 -0.04 0.93 0.66 1do9A1 ILE 75 HD13 -1.42 -0.06 -0.16 -0.04 0.88 -0.80 1do9A1 ILE 76 H -0.40 0.47 0.41 -0.55 8.25 8.18 1do9A1 ILE 76 HA -0.18 0.14 0.67 -0.75 4.18 4.05 1do9A1 ILE 76 HB -0.24 -0.08 0.06 -0.04 1.89 1.59 1do9A1 ILE 76 HG12 -1.47 -0.04 -0.21 -0.04 1.49 -0.27 1do9A1 ILE 76 HG13 -0.81 0.10 -0.20 -0.04 1.21 0.25 1do9A1 ILE 76 HG23 -0.19 0.06 -0.18 -0.04 0.93 0.57 1do9A1 ILE 76 HD13 -1.45 -0.02 -0.28 -0.04 0.88 -0.91 1do9A1 GLY 77 H -0.31 0.39 0.30 -0.55 8.43 8.27 1do9A1 GLY 77 HA2 -0.27 -0.18 0.16 -0.51 4.01 3.21 1do9A1 GLY 77 HA3 -0.09 0.19 0.09 -0.51 4.01 3.68 1do9A1 GLU 78 H -0.17 0.23 0.01 -0.55 8.60 8.12 1do9A1 GLU 78 HA -0.08 0.02 0.69 -0.75 4.29 4.17 1do9A1 GLU 78 HB2 -0.43 -0.04 -0.16 -0.04 2.09 1.42 1do9A1 GLU 78 HB3 -0.22 0.08 -0.06 -0.04 1.99 1.75 1do9A1 GLU 78 HG2 0.02 0.14 0.34 -0.04 2.34 2.79 1do9A1 GLU 78 HG3 -0.12 0.00 0.24 -0.04 2.34 2.42 1do9A1 LEU 79 H 0.11 0.28 -0.05 -0.55 8.37 8.15 1do9A1 LEU 79 HA 0.20 0.06 0.46 -0.75 4.35 4.31 1do9A1 LEU 79 HB2 0.16 0.08 0.01 -0.04 1.64 1.85 1do9A1 LEU 79 HB3 0.15 0.13 -0.10 -0.04 1.64 1.77 1do9A1 LEU 79 HG 0.13 -0.03 -0.02 -0.04 1.64 1.69 1do9A1 LEU 79 HD13 0.12 -0.04 -0.26 -0.04 0.93 0.71 1do9A1 LEU 79 HD23 0.15 0.00 -0.01 -0.04 0.89 0.99 1do9A1 HIS 80 H 0.33 0.39 0.26 -0.55 8.41 8.85 1do9A1 HIS 80 HA 0.13 0.12 0.31 -0.75 4.63 4.44 1do9A1 HIS 80 HB2 0.08 -0.06 0.09 -0.04 3.26 3.33 1do9A1 HIS 80 HB3 0.02 -0.20 -0.10 -0.04 3.20 2.87 1do9A1 HIS 80 HD2 0.18 0.07 -0.48 -0.04 6.97 6.69 1do9A1 HIS 80 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 1do9A1 PRO 81 HA -0.03 0.18 0.34 -0.51 4.44 4.42 1do9A1 PRO 81 HB2 -0.17 0.05 0.05 -0.04 2.28 2.16 1do9A1 PRO 81 HB3 -0.25 0.09 0.11 -0.04 2.02 1.93 1do9A1 PRO 81 HG2 -0.35 0.03 0.07 -0.04 2.03 1.75 1do9A1 PRO 81 HG3 -0.76 0.09 0.09 -0.04 2.03 1.41 1do9A1 PRO 81 HD2 -0.52 0.05 0.19 -0.04 3.68 3.36 1do9A1 PRO 81 HD3 -0.82 0.20 0.19 -0.04 3.65 3.18 1do9A1 ASP 82 H -0.04 0.14 -0.20 -0.55 8.40 7.74 1do9A1 ASP 82 HA -0.01 0.18 0.58 -0.75 4.63 4.62 1do9A1 ASP 82 HB2 0.04 -0.03 0.04 -0.04 2.71 2.72 1do9A1 ASP 82 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 1do9A1 ASP 83 H 0.07 0.37 -0.64 -0.55 8.40 7.65 1do9A1 ASP 83 HA 0.05 -0.05 0.77 -0.75 4.63 4.65 1do9A1 ASP 83 HB2 0.14 -0.03 -0.02 -0.04 2.71 2.75 1do9A1 ASP 83 HB3 0.08 0.01 0.16 -0.04 2.70 2.91 1do9A1 ARG 84 H 0.03 0.16 -0.18 -0.55 8.46 7.92 1do9A1 ARG 84 HA 0.03 0.16 0.85 -0.75 4.34 4.62 1do9A1 ARG 84 HB2 -0.02 0.00 0.05 -0.04 1.90 1.89 1do9A1 ARG 84 HB3 0.06 0.16 -0.07 -0.04 1.80 1.91 1do9A1 ARG 84 HG2 -0.01 0.08 0.13 -0.04 1.67 1.83 1do9A1 ARG 84 HG3 -0.03 0.01 -0.19 -0.04 1.67 1.42 1do9A1 ARG 84 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1do9A1 ARG 84 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 1do9A1 SER 85 H -0.01 0.09 -0.09 -0.55 8.46 7.90 1do9A1 SER 85 HA -0.03 0.20 0.69 -0.75 4.49 4.60 1do9A1 SER 85 HB2 -0.02 0.00 0.03 -0.04 3.95 3.92 1do9A1 SER 85 HB3 -0.02 0.02 0.17 -0.04 3.93 4.06 1do9A1 LYS 86 H 0.01 0.08 -0.34 -0.55 8.42 7.61 1do9A1 LYS 86 HA 0.00 0.17 0.42 -0.75 4.32 4.15 1do9A1 LYS 86 HB2 0.00 -0.04 -0.14 -0.04 1.87 1.65 1do9A1 LYS 86 HB3 0.01 -0.11 0.05 -0.04 1.79 1.70 1do9A1 LYS 86 HG2 0.00 0.01 0.15 -0.04 1.46 1.58 1do9A1 LYS 86 HG3 -0.00 0.08 0.06 -0.04 1.46 1.56 1do9A1 LYS 86 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1do9A1 LYS 86 HD3 0.00 0.11 0.02 -0.04 1.68 1.77 1do9A1 LYS 86 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 1do9A1 LYS 86 HE3 -0.00 0.02 0.04 -0.04 2.99 3.00 1do9A1 LEU 87 H 0.02 0.25 0.18 -0.55 8.37 8.27 1do9A1 LEU 87 HA 0.03 -0.01 0.36 -0.75 4.35 3.98 1do9A1 LEU 87 HB2 0.02 0.18 -0.02 -0.04 1.64 1.79 1do9A1 LEU 87 HB3 0.03 -0.02 0.22 -0.04 1.64 1.82 1do9A1 LEU 87 HG 0.04 -0.18 0.01 -0.04 1.64 1.47 1do9A1 LEU 87 HD13 0.03 0.04 -0.33 -0.04 0.93 0.62 1do9A1 LEU 87 HD23 0.05 0.02 0.08 -0.04 0.89 1.00 1do9A1 SER 88 H 0.02 0.07 -0.37 -0.55 8.46 7.63 1do9A1 SER 88 HA 0.01 0.10 0.63 -0.75 4.49 4.48 1do9A1 SER 88 HB2 0.01 0.15 -0.28 -0.04 3.95 3.79 1do9A1 SER 88 HB3 0.01 -0.02 0.05 -0.04 3.93 3.92 1do9A1 LYS 89 H 0.01 0.30 0.10 -0.55 8.42 8.28 1do9A1 LYS 89 HA 0.01 0.11 0.39 -0.75 4.32 4.07 1do9A1 LYS 89 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1do9A1 LYS 89 HB3 0.01 0.08 0.01 -0.04 1.79 1.85 1do9A1 LYS 89 HG2 0.02 -0.06 -0.08 -0.04 1.46 1.30 1do9A1 LYS 89 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.37 1do9A1 LYS 89 HD2 0.01 0.27 -0.03 -0.04 1.69 1.91 1do9A1 LYS 89 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 1do9A1 LYS 89 HE2 0.03 -0.12 -0.03 -0.04 2.99 2.84 1do9A1 LYS 89 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1do9A1 PRO 90 HA 0.01 0.11 0.58 -0.51 4.44 4.63 1do9A1 PRO 90 HB2 0.01 -0.09 0.07 -0.04 2.28 2.22 1do9A1 PRO 90 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1do9A1 PRO 90 HG2 0.01 0.07 -0.05 -0.04 2.03 2.01 1do9A1 PRO 90 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1do9A1 PRO 90 HD2 0.01 0.14 0.16 -0.04 3.68 3.94 1do9A1 PRO 90 HD3 0.01 0.14 0.12 -0.04 3.65 3.88 1do9A1 MET 91 H 0.01 -0.01 0.10 -0.55 8.47 8.02 1do9A1 MET 91 HA 0.01 0.23 0.91 -0.75 4.52 4.91 1do9A1 MET 91 HB2 0.01 0.02 -0.06 -0.04 2.15 2.09 1do9A1 MET 91 HB3 0.01 -0.11 0.13 -0.04 2.03 2.01 1do9A1 MET 91 HG2 0.02 0.05 0.06 -0.04 2.63 2.71 1do9A1 MET 91 HG3 0.02 -0.04 -0.01 -0.04 2.56 2.49 1do9A1 MET 91 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.03 1do9A1 GLU 92 H 0.01 -0.02 0.12 -0.55 8.60 8.17 1do9A1 GLU 92 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1do9A1 GLU 92 HB2 0.00 -0.04 -0.07 -0.04 2.09 1.94 1do9A1 GLU 92 HB3 0.01 0.19 0.19 -0.04 1.99 2.34 1do9A1 GLU 92 HG2 0.00 0.04 -0.04 -0.04 2.34 2.30 1do9A1 GLU 92 HG3 0.00 -0.06 -0.14 -0.04 2.34 2.11 1do9A1 THR 93 H 0.01 0.22 0.11 -0.55 8.28 8.07 1do9A1 THR 93 HA 0.01 0.16 0.80 -0.75 4.39 4.60 1do9A1 THR 93 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 1do9A1 THR 93 HG23 0.01 0.01 -0.14 -0.04 1.22 1.05 1do9A1 LEU 94 H 0.00 0.21 0.02 -0.55 8.37 8.05 1do9A1 LEU 94 HA 0.00 0.07 0.17 -0.75 4.35 3.84 1do9A1 LEU 94 HB2 0.00 -0.02 -0.05 -0.04 1.64 1.53 1do9A1 LEU 94 HB3 0.00 0.18 0.15 -0.04 1.64 1.94 1do9A1 LEU 94 HG 0.00 0.01 0.06 -0.04 1.64 1.68 1do9A1 LEU 94 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1do9A1 LEU 94 HD23 0.00 0.00 0.01 -0.04 0.89 0.87