============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 8 0.840 -13.607 -6.541 0.784 -99.200 -91.000 TYR 15 0.840 1.608 -16.177 9.875 -99.200 -91.000 TRP 27 1.040 3.991 -20.770 -4.457 -99.200 -91.000 TRP6 27 1.020 3.702 -18.435 -4.640 -99.200 -91.000 HIS 43 0.900 13.599 -10.884 7.156 -99.200 -91.000 PHE 70 1.000 -0.927 -10.347 -3.361 -99.200 -91.000 HIS 75 0.900 10.115 4.242 -4.640 -99.200 -91.000 TYR 79 0.840 9.575 -7.726 -2.137 -99.200 -91.000 HIS 80 0.900 7.417 -12.758 -7.884 -99.200 -91.000 PHE 81 1.000 4.223 -10.796 -0.913 -99.200 -91.000 TYR 89 0.840 -6.940 -12.443 -5.461 -99.200 -91.000 TRP 92 1.040 -3.645 -10.882 2.482 -99.200 -91.000 TRP6 92 1.020 -2.599 -9.312 3.899 -99.200 -91.000 PHE 108 1.000 -1.173 19.629 2.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da0A2 GLY 1 HA2 -0.02 -0.07 0.17 -0.51 4.01 3.58 2da0A2 GLY 1 HA3 -0.01 -0.02 0.10 -0.51 4.01 3.56 2da0A2 SER 2 H -0.01 0.09 0.05 -0.55 8.46 8.04 2da0A2 SER 2 HA -0.00 0.18 0.83 -0.75 4.49 4.74 2da0A2 SER 2 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2da0A2 SER 2 HB3 0.00 -0.06 0.10 -0.04 3.93 3.93 2da0A2 SER 3 H 0.00 0.08 0.11 -0.55 8.46 8.12 2da0A2 SER 3 HA 0.00 -0.04 0.32 -0.75 4.49 4.02 2da0A2 SER 3 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2da0A2 SER 3 HB3 0.01 0.01 -0.01 -0.04 3.93 3.89 2da0A2 GLY 4 H 0.01 0.00 0.12 -0.55 8.43 8.01 2da0A2 GLY 4 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 2da0A2 GLY 4 HA3 0.01 0.21 0.95 -0.51 4.01 4.68 2da0A2 SER 5 H 0.01 0.01 0.17 -0.55 8.46 8.10 2da0A2 SER 5 HA 0.01 0.10 0.46 -0.75 4.49 4.31 2da0A2 SER 5 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 2da0A2 SER 5 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 2da0A2 SER 6 H 0.03 0.25 0.26 -0.55 8.46 8.46 2da0A2 SER 6 HA 0.06 0.13 0.60 -0.75 4.49 4.52 2da0A2 SER 6 HB2 0.10 0.06 -0.02 -0.04 3.95 4.06 2da0A2 SER 6 HB3 0.32 -0.17 0.10 -0.04 3.93 4.13 2da0A2 GLY 7 H 0.09 0.18 0.03 -0.55 8.43 8.18 2da0A2 GLY 7 HA2 0.06 0.18 0.76 -0.51 4.01 4.49 2da0A2 GLY 7 HA3 0.02 0.06 0.33 -0.51 4.01 3.92 2da0A2 TYR 8 H 0.33 0.18 -0.03 -0.55 8.29 8.22 2da0A2 TYR 8 HA -0.05 0.05 0.40 -0.75 4.56 4.21 2da0A2 TYR 8 HB2 -0.06 0.03 0.04 -0.04 3.06 3.04 2da0A2 TYR 8 HB3 -0.08 0.03 -0.04 -0.04 2.98 2.85 2da0A2 TYR 8 HD2 -0.06 -0.10 0.03 -0.04 7.15 6.98 2da0A2 TYR 8 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.69 2da0A2 GLY 9 H 0.08 0.02 -0.29 -0.55 8.43 7.68 2da0A2 GLY 9 HA2 0.00 0.00 0.25 -0.51 4.01 3.76 2da0A2 GLY 9 HA3 -0.01 0.28 0.85 -0.51 4.01 4.62 2da0A2 SER 10 H -0.01 0.14 0.14 -0.55 8.46 8.19 2da0A2 SER 10 HA -0.01 0.15 0.82 -0.75 4.49 4.70 2da0A2 SER 10 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2da0A2 SER 10 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 2da0A2 GLU 11 H -0.02 0.03 0.06 -0.55 8.60 8.12 2da0A2 GLU 11 HA -0.01 0.31 1.01 -0.75 4.29 4.85 2da0A2 GLU 11 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 2da0A2 GLU 11 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 2da0A2 GLU 11 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 2da0A2 GLU 11 HG3 -0.01 -0.11 -0.16 -0.04 2.34 2.02 2da0A2 LYS 12 H -0.02 0.40 0.24 -0.55 8.42 8.49 2da0A2 LYS 12 HA -0.11 0.11 0.60 -0.75 4.32 4.16 2da0A2 LYS 12 HB2 -0.21 0.16 -0.19 -0.04 1.87 1.59 2da0A2 LYS 12 HB3 -0.29 -0.05 -0.18 -0.04 1.79 1.22 2da0A2 LYS 12 HG2 -0.55 0.00 -0.38 -0.04 1.46 0.49 2da0A2 LYS 12 HG3 -0.33 0.04 0.02 -0.04 1.46 1.14 2da0A2 LYS 12 HD2 -0.53 0.03 -0.13 -0.04 1.69 1.02 2da0A2 LYS 12 HD3 -1.04 -0.03 -0.20 -0.04 1.68 0.37 2da0A2 LYS 12 HE2 -1.53 -0.05 -0.06 -0.04 2.99 1.30 2da0A2 LYS 12 HE3 -2.27 -0.04 -0.20 -0.04 2.99 0.44 2da0A2 LYS 13 H -0.10 0.25 0.19 -0.55 8.42 8.21 2da0A2 LYS 13 HA 0.10 0.15 0.93 -0.75 4.32 4.74 2da0A2 LYS 13 HB2 0.02 -0.01 0.08 -0.04 1.87 1.91 2da0A2 LYS 13 HB3 0.06 0.11 0.15 -0.04 1.79 2.06 2da0A2 LYS 13 HG2 0.03 0.03 -0.01 -0.04 1.46 1.46 2da0A2 LYS 13 HG3 0.04 -0.02 -0.04 -0.04 1.46 1.40 2da0A2 LYS 13 HD2 0.00 0.05 -0.18 -0.04 1.69 1.52 2da0A2 LYS 13 HD3 -0.02 -0.19 -0.29 -0.04 1.68 1.14 2da0A2 LYS 13 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 2da0A2 LYS 13 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 2da0A2 GLY 14 H 0.20 0.62 0.24 -0.55 8.43 8.94 2da0A2 GLY 14 HA2 0.23 0.06 0.39 -0.51 4.01 4.19 2da0A2 GLY 14 HA3 0.20 0.02 0.52 -0.51 4.01 4.23 2da0A2 TYR 15 H 0.43 0.21 0.21 -0.55 8.29 8.59 2da0A2 TYR 15 HA 0.17 0.22 1.03 -0.75 4.56 5.22 2da0A2 TYR 15 HB2 0.13 -0.05 -0.00 -0.04 3.06 3.09 2da0A2 TYR 15 HB3 0.13 0.00 -0.08 -0.04 2.98 2.99 2da0A2 TYR 15 HD2 0.09 -0.10 -0.49 -0.04 7.15 6.61 2da0A2 TYR 15 HE2 0.06 0.04 -0.08 -0.04 6.85 6.83 2da0A2 LEU 16 H 0.14 0.84 0.37 -0.55 8.37 9.17 2da0A2 LEU 16 HA 0.21 0.05 0.76 -0.75 4.35 4.62 2da0A2 LEU 16 HB2 -0.16 0.04 -0.11 -0.04 1.64 1.36 2da0A2 LEU 16 HB3 0.02 0.06 -0.12 -0.04 1.64 1.56 2da0A2 LEU 16 HG -0.15 0.05 -0.31 -0.04 1.64 1.18 2da0A2 LEU 16 HD13 -1.58 -0.00 -0.17 -0.04 0.93 -0.86 2da0A2 LEU 16 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2da0A2 LEU 17 H 0.19 0.38 0.19 -0.55 8.37 8.58 2da0A2 LEU 17 HA 0.26 0.10 0.45 -0.75 4.35 4.40 2da0A2 LEU 17 HB2 0.10 0.08 0.16 -0.04 1.64 1.94 2da0A2 LEU 17 HB3 0.40 0.01 -0.18 -0.04 1.64 1.82 2da0A2 LEU 17 HG 0.12 -0.08 -0.05 -0.04 1.64 1.60 2da0A2 LEU 17 HD13 -0.07 0.00 -0.14 -0.04 0.93 0.69 2da0A2 LEU 17 HD23 0.17 -0.01 -0.20 -0.04 0.89 0.81 2da0A2 LYS 18 H 0.25 0.70 0.23 -0.55 8.42 9.05 2da0A2 LYS 18 HA 0.07 0.26 1.03 -0.75 4.32 4.92 2da0A2 LYS 18 HB2 0.09 0.12 0.12 -0.04 1.87 2.15 2da0A2 LYS 18 HB3 -0.06 0.01 -0.05 -0.04 1.79 1.64 2da0A2 LYS 18 HG2 -0.31 0.10 0.06 -0.04 1.46 1.27 2da0A2 LYS 18 HG3 0.35 -0.05 -0.25 -0.04 1.46 1.47 2da0A2 LYS 18 HD2 0.31 -0.03 -0.08 -0.04 1.69 1.86 2da0A2 LYS 18 HD3 0.10 0.02 -0.05 -0.04 1.68 1.72 2da0A2 LYS 18 HE2 -0.07 0.03 0.01 -0.04 2.99 2.92 2da0A2 LYS 18 HE3 0.15 -0.04 -0.02 -0.04 2.99 3.05 2da0A2 LYS 19 H -0.36 0.27 0.11 -0.55 8.42 7.89 2da0A2 LYS 19 HA -0.89 0.36 0.64 -0.75 4.32 3.67 2da0A2 LYS 19 HB2 -1.19 -0.05 -0.02 -0.04 1.87 0.58 2da0A2 LYS 19 HB3 -0.43 -0.07 0.03 -0.04 1.79 1.28 2da0A2 LYS 19 HG2 -0.64 -0.03 -0.25 -0.04 1.46 0.50 2da0A2 LYS 19 HG3 -1.75 0.10 -0.15 -0.04 1.46 -0.38 2da0A2 LYS 19 HD2 -0.39 -0.08 -0.11 -0.04 1.69 1.08 2da0A2 LYS 19 HD3 -0.40 0.06 -0.08 -0.04 1.68 1.22 2da0A2 LYS 19 HE2 -0.12 0.04 -0.08 -0.04 2.99 2.80 2da0A2 LYS 19 HE3 -0.71 -0.06 -0.10 -0.04 2.99 2.09 2da0A2 SER 20 H -0.32 0.67 0.17 -0.55 8.46 8.44 2da0A2 SER 20 HA -0.13 0.03 0.52 -0.75 4.49 4.15 2da0A2 SER 20 HB2 -0.08 0.02 0.06 -0.04 3.95 3.91 2da0A2 SER 20 HB3 -0.12 -0.16 0.18 -0.04 3.93 3.78 2da0A2 ASP 21 H -0.14 0.16 0.24 -0.55 8.40 8.11 2da0A2 ASP 21 HA -0.12 0.06 0.27 -0.75 4.63 4.07 2da0A2 ASP 21 HB2 -0.12 0.06 0.15 -0.04 2.71 2.75 2da0A2 ASP 21 HB3 -0.10 -0.02 0.11 -0.04 2.70 2.66 2da0A2 GLY 22 H -0.08 0.20 0.14 -0.55 8.43 8.14 2da0A2 GLY 22 HA2 -0.05 0.04 0.32 -0.51 4.01 3.80 2da0A2 GLY 22 HA3 -0.06 0.11 1.00 -0.51 4.01 4.55 2da0A2 ILE 23 H -0.05 0.02 0.17 -0.55 8.25 7.84 2da0A2 ILE 23 HA -0.05 0.27 0.94 -0.75 4.18 4.59 2da0A2 ILE 23 HB -0.03 0.03 -0.04 -0.04 1.89 1.80 2da0A2 ILE 23 HG12 -0.03 0.02 -0.22 -0.04 1.49 1.22 2da0A2 ILE 23 HG13 -0.03 0.04 0.05 -0.04 1.21 1.23 2da0A2 ILE 23 HG23 -0.03 0.01 0.06 -0.04 0.93 0.93 2da0A2 ILE 23 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 2da0A2 ARG 24 H -0.05 -0.02 0.17 -0.55 8.46 8.01 2da0A2 ARG 24 HA -0.04 0.12 0.41 -0.75 4.34 4.08 2da0A2 ARG 24 HB2 -0.05 -0.05 0.13 -0.04 1.90 1.89 2da0A2 ARG 24 HB3 -0.03 0.04 0.03 -0.04 1.80 1.80 2da0A2 ARG 24 HG2 -0.02 0.05 0.05 -0.04 1.67 1.71 2da0A2 ARG 24 HG3 -0.03 -0.08 0.11 -0.04 1.67 1.63 2da0A2 ARG 24 HD2 -0.03 -0.01 0.07 -0.04 3.22 3.22 2da0A2 ARG 24 HD3 -0.02 0.01 0.04 -0.04 3.22 3.20 2da0A2 LYS 25 H -0.11 0.03 -0.21 -0.55 8.42 7.58 2da0A2 LYS 25 HA -0.23 0.25 0.12 -0.75 4.32 3.70 2da0A2 LYS 25 HB2 -0.14 0.23 -0.05 -0.04 1.87 1.87 2da0A2 LYS 25 HB3 -0.28 -0.06 0.04 -0.04 1.79 1.44 2da0A2 LYS 25 HG2 -0.15 -0.06 -0.24 -0.04 1.46 0.97 2da0A2 LYS 25 HG3 -0.11 -0.08 -0.70 -0.04 1.46 0.53 2da0A2 LYS 25 HD2 -0.08 0.02 -0.12 -0.04 1.69 1.48 2da0A2 LYS 25 HD3 -0.08 0.05 -0.15 -0.04 1.68 1.46 2da0A2 LYS 25 HE2 -0.16 -0.02 -0.08 -0.04 2.99 2.68 2da0A2 LYS 25 HE3 -0.12 -0.03 -0.08 -0.04 2.99 2.73 2da0A2 VAL 26 H -0.14 -0.02 -0.13 -0.55 8.24 7.41 2da0A2 VAL 26 HA -0.06 0.15 0.35 -0.75 4.13 3.81 2da0A2 VAL 26 HB 0.02 0.00 0.04 -0.04 2.12 2.14 2da0A2 VAL 26 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.89 2da0A2 VAL 26 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.77 2da0A2 TRP 27 H 0.19 0.15 0.10 -0.55 7.97 7.86 2da0A2 TRP 27 HA 0.00 0.32 0.85 -0.75 4.62 5.04 2da0A2 TRP 27 HB2 0.02 -0.03 0.12 -0.04 3.23 3.30 2da0A2 TRP 27 HB3 0.03 -0.05 -0.12 -0.04 3.23 3.05 2da0A2 TRP 27 HD1 -0.00 -0.04 -0.04 -0.04 7.22 7.09 2da0A2 TRP 27 HE1 -0.03 0.02 -0.07 -0.04 10.20 10.08 2da0A2 TRP 27 HE3 0.00 -0.08 -0.64 -0.04 7.59 6.83 2da0A2 TRP 27 HZ2 -0.07 0.00 -0.10 -0.04 7.44 7.24 2da0A2 TRP 27 HZ3 -0.07 -0.01 -0.49 -0.04 7.13 6.52 2da0A2 TRP 27 HH2 -0.08 -0.00 -0.20 -0.04 7.19 6.86 2da0A2 GLN 28 H 0.11 0.77 0.25 -0.55 8.47 9.05 2da0A2 GLN 28 HA 0.14 0.12 0.98 -0.75 4.36 4.84 2da0A2 GLN 28 HB2 0.06 0.03 0.10 -0.04 2.15 2.30 2da0A2 GLN 28 HB3 0.08 0.06 0.04 -0.04 2.02 2.17 2da0A2 GLN 28 HG2 0.06 -0.00 -0.27 -0.04 2.40 2.14 2da0A2 GLN 28 HG3 0.01 -0.00 -0.12 -0.04 2.39 2.24 2da0A2 GLN 28 HE21 0.05 0.00 -0.02 -0.04 6.97 6.96 2da0A2 GLN 28 HE22 0.03 0.00 -0.01 -0.04 7.69 7.68 2da0A2 ARG 29 H 0.15 0.13 0.15 -0.55 8.46 8.34 2da0A2 ARG 29 HA 0.21 0.09 0.42 -0.75 4.34 4.31 2da0A2 ARG 29 HB2 0.24 -0.05 -0.05 -0.04 1.90 2.00 2da0A2 ARG 29 HB3 0.16 0.01 0.07 -0.04 1.80 2.00 2da0A2 ARG 29 HG2 0.33 0.02 -0.41 -0.04 1.67 1.57 2da0A2 ARG 29 HG3 0.13 -0.01 -0.07 -0.04 1.67 1.68 2da0A2 ARG 29 HD2 0.14 -0.03 0.15 -0.04 3.22 3.44 2da0A2 ARG 29 HD3 0.12 0.02 0.00 -0.04 3.22 3.32 2da0A2 ARG 30 H 0.19 0.51 0.35 -0.55 8.46 8.96 2da0A2 ARG 30 HA 0.08 0.11 0.74 -0.75 4.34 4.51 2da0A2 ARG 30 HB2 0.08 0.07 -0.21 -0.04 1.90 1.80 2da0A2 ARG 30 HB3 0.04 -0.02 0.00 -0.04 1.80 1.78 2da0A2 ARG 30 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.65 2da0A2 ARG 30 HG3 -0.07 -0.12 0.10 -0.04 1.67 1.53 2da0A2 ARG 30 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.22 2da0A2 ARG 30 HD3 0.04 0.16 0.01 -0.04 3.22 3.39 2da0A2 LYS 31 H -0.34 0.15 0.15 -0.55 8.42 7.83 2da0A2 LYS 31 HA -1.51 0.13 0.73 -0.75 4.32 2.91 2da0A2 LYS 31 HB2 -0.69 -0.02 0.14 -0.04 1.87 1.27 2da0A2 LYS 31 HB3 -0.27 -0.09 0.15 -0.04 1.79 1.55 2da0A2 LYS 31 HG2 -0.19 0.16 0.01 -0.04 1.46 1.40 2da0A2 LYS 31 HG3 -0.14 -0.00 0.09 -0.04 1.46 1.36 2da0A2 LYS 31 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 2da0A2 LYS 31 HD3 -0.05 -0.06 -0.08 -0.04 1.68 1.44 2da0A2 LYS 31 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 2da0A2 LYS 31 HE3 0.04 0.04 -0.02 -0.04 2.99 3.00 2da0A2 CYS 32 H -0.14 0.69 0.40 -0.55 8.50 8.90 2da0A2 CYS 32 HA -0.09 0.32 1.02 -0.75 4.58 5.08 2da0A2 CYS 32 HB2 0.09 -0.10 -0.19 -0.04 2.97 2.73 2da0A2 CYS 32 HB3 -0.08 -0.01 -0.10 -0.04 2.97 2.73 2da0A2 SER 33 H -0.00 0.42 0.23 -0.55 8.46 8.56 2da0A2 SER 33 HA 0.13 0.09 0.80 -0.75 4.49 4.75 2da0A2 SER 33 HB2 0.03 0.01 0.01 -0.04 3.95 3.96 2da0A2 SER 33 HB3 0.03 0.08 -0.13 -0.04 3.93 3.86 2da0A2 VAL 34 H 0.10 0.47 0.28 -0.55 8.24 8.55 2da0A2 VAL 34 HA 0.04 0.42 1.18 -0.75 4.13 5.01 2da0A2 VAL 34 HB 0.16 0.02 0.17 -0.04 2.12 2.44 2da0A2 VAL 34 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 2da0A2 VAL 34 HG23 0.15 -0.01 -0.20 -0.04 0.95 0.85 2da0A2 LYS 35 H 0.01 0.76 0.34 -0.55 8.42 8.97 2da0A2 LYS 35 HA 0.01 0.10 0.74 -0.75 4.32 4.41 2da0A2 LYS 35 HB2 0.01 0.06 -0.17 -0.04 1.87 1.73 2da0A2 LYS 35 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 2da0A2 LYS 35 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 2da0A2 LYS 35 HG3 0.00 -0.08 0.10 -0.04 1.46 1.44 2da0A2 LYS 35 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2da0A2 LYS 35 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 2da0A2 LYS 35 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2da0A2 LYS 35 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2da0A2 ASN 36 H 0.00 0.20 0.13 -0.55 8.53 8.32 2da0A2 ASN 36 HA 0.00 0.09 0.32 -0.75 4.76 4.42 2da0A2 ASN 36 HB2 0.00 0.16 0.05 -0.04 2.88 3.05 2da0A2 ASN 36 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 2da0A2 ASN 36 HD21 0.00 0.01 -0.08 -0.04 7.03 6.92 2da0A2 ASN 36 HD22 0.00 0.04 -0.10 -0.04 7.74 7.64 2da0A2 GLY 37 H 0.00 0.02 -0.42 -0.55 8.43 7.49 2da0A2 GLY 37 HA2 -0.00 0.03 0.15 -0.51 4.01 3.69 2da0A2 GLY 37 HA3 -0.00 0.15 0.43 -0.51 4.01 4.08 2da0A2 ILE 38 H 0.00 0.25 -0.29 -0.55 8.25 7.66 2da0A2 ILE 38 HA -0.02 0.30 1.07 -0.75 4.18 4.78 2da0A2 ILE 38 HB -0.00 0.13 0.08 -0.04 1.89 2.06 2da0A2 ILE 38 HG12 -0.00 0.15 -0.45 -0.04 1.49 1.16 2da0A2 ILE 38 HG13 -0.00 -0.02 -0.10 -0.04 1.21 1.05 2da0A2 ILE 38 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 2da0A2 ILE 38 HD13 -0.00 0.02 -0.13 -0.04 0.88 0.72 2da0A2 LEU 39 H -0.05 0.59 0.30 -0.55 8.37 8.67 2da0A2 LEU 39 HA -0.03 0.37 1.17 -0.75 4.35 5.10 2da0A2 LEU 39 HB2 -0.08 -0.03 -0.03 -0.04 1.64 1.45 2da0A2 LEU 39 HB3 -0.11 -0.01 0.14 -0.04 1.64 1.62 2da0A2 LEU 39 HG -0.18 0.04 -0.32 -0.04 1.64 1.13 2da0A2 LEU 39 HD13 -0.24 0.03 -0.12 -0.04 0.93 0.56 2da0A2 LEU 39 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.35 2da0A2 THR 40 H -0.03 0.53 0.30 -0.55 8.28 8.53 2da0A2 THR 40 HA -0.06 0.31 0.67 -0.75 4.39 4.56 2da0A2 THR 40 HB -0.03 -0.04 0.03 -0.04 4.32 4.24 2da0A2 THR 40 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 2da0A2 ILE 41 H -0.10 0.30 0.18 -0.55 8.25 8.08 2da0A2 ILE 41 HA -0.11 0.25 1.03 -0.75 4.18 4.60 2da0A2 ILE 41 HB -0.14 -0.10 0.22 -0.04 1.89 1.83 2da0A2 ILE 41 HG12 -0.07 0.00 -0.13 -0.04 1.49 1.26 2da0A2 ILE 41 HG13 -0.12 0.05 -0.42 -0.04 1.21 0.68 2da0A2 ILE 41 HG23 -0.06 0.03 -0.07 -0.04 0.93 0.78 2da0A2 ILE 41 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2da0A2 SER 42 H -0.11 0.37 0.09 -0.55 8.46 8.26 2da0A2 SER 42 HA -0.07 -0.06 0.38 -0.75 4.49 3.99 2da0A2 SER 42 HB2 -0.10 0.06 0.14 -0.04 3.95 4.01 2da0A2 SER 42 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.80 2da0A2 HIS 43 H 0.04 0.01 0.19 -0.55 8.41 8.11 2da0A2 HIS 43 HA 0.02 0.25 0.77 -0.75 4.63 4.91 2da0A2 HIS 43 HB2 0.01 -0.07 0.11 -0.04 3.26 3.27 2da0A2 HIS 43 HB3 0.01 0.03 -0.09 -0.04 3.20 3.11 2da0A2 HIS 43 HD2 0.01 0.03 -0.05 -0.04 6.97 6.92 2da0A2 HIS 43 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 2da0A2 ALA 44 H 0.10 -0.02 0.11 -0.55 8.40 8.05 2da0A2 ALA 44 HA 0.06 -0.00 0.29 -0.75 4.34 3.93 2da0A2 ALA 44 HB3 0.07 0.01 -0.06 -0.04 1.41 1.39 2da0A2 THR 45 H 0.08 0.10 -0.08 -0.55 8.28 7.82 2da0A2 THR 45 HA 0.03 0.10 0.48 -0.75 4.39 4.24 2da0A2 THR 45 HB -0.00 -0.00 -0.25 -0.04 4.32 4.02 2da0A2 THR 45 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21 2da0A2 SER 46 H 0.00 0.14 0.08 -0.55 8.46 8.14 2da0A2 SER 46 HA 0.00 0.02 0.35 -0.75 4.49 4.11 2da0A2 SER 46 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.07 2da0A2 SER 46 HB3 -0.02 0.02 0.18 -0.04 3.93 4.07 2da0A2 ASN 47 H 0.01 0.17 0.32 -0.55 8.53 8.48 2da0A2 ASN 47 HA -0.02 0.10 0.67 -0.75 4.76 4.76 2da0A2 ASN 47 HB2 -0.09 0.07 -0.02 -0.04 2.88 2.80 2da0A2 ASN 47 HB3 0.04 0.09 -0.02 -0.04 2.79 2.86 2da0A2 ASN 47 HD21 0.12 -0.06 -0.28 -0.04 7.03 6.76 2da0A2 ASN 47 HD22 0.13 -0.15 -0.75 -0.04 7.74 6.93 2da0A2 ARG 48 H 0.02 0.11 0.17 -0.55 8.46 8.21 2da0A2 ARG 48 HA 0.02 0.20 0.91 -0.75 4.34 4.71 2da0A2 ARG 48 HB2 0.01 0.02 0.06 -0.04 1.90 1.96 2da0A2 ARG 48 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 2da0A2 ARG 48 HG2 0.02 -0.09 0.21 -0.04 1.67 1.77 2da0A2 ARG 48 HG3 0.02 0.06 -0.05 -0.04 1.67 1.66 2da0A2 ARG 48 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 2da0A2 ARG 48 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 2da0A2 GLN 49 H 0.05 0.09 0.19 -0.55 8.47 8.25 2da0A2 GLN 49 HA 0.04 0.19 0.79 -0.75 4.36 4.63 2da0A2 GLN 49 HB2 0.03 0.03 -0.09 -0.04 2.15 2.07 2da0A2 GLN 49 HB3 0.03 -0.05 0.06 -0.04 2.02 2.03 2da0A2 GLN 49 HG2 0.03 0.24 -0.15 -0.04 2.40 2.48 2da0A2 GLN 49 HG3 0.02 -0.04 0.03 -0.04 2.39 2.35 2da0A2 GLN 49 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 2da0A2 GLN 49 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 2da0A2 PRO 50 HA 0.03 0.10 0.40 -0.51 4.44 4.46 2da0A2 PRO 50 HB2 -0.08 -0.04 -0.11 -0.04 2.28 2.01 2da0A2 PRO 50 HB3 -0.05 -0.06 -0.06 -0.04 2.02 1.81 2da0A2 PRO 50 HG2 -0.01 0.03 -0.14 -0.04 2.03 1.87 2da0A2 PRO 50 HG3 -0.01 0.03 -0.06 -0.04 2.03 1.96 2da0A2 PRO 50 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 2da0A2 PRO 50 HD3 0.03 0.14 0.09 -0.04 3.65 3.87 2da0A2 ALA 51 H -0.18 0.34 0.19 -0.55 8.40 8.21 2da0A2 ALA 51 HA 0.02 0.13 0.75 -0.75 4.34 4.48 2da0A2 ALA 51 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2da0A2 LYS 52 H -0.00 0.18 0.17 -0.55 8.42 8.21 2da0A2 LYS 52 HA -0.04 0.13 0.59 -0.75 4.32 4.25 2da0A2 LYS 52 HB2 -0.00 0.01 0.04 -0.04 1.87 1.88 2da0A2 LYS 52 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.66 2da0A2 LYS 52 HG2 -0.01 0.02 -0.21 -0.04 1.46 1.22 2da0A2 LYS 52 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 2da0A2 LYS 52 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.56 2da0A2 LYS 52 HD3 -0.02 -0.02 -0.18 -0.04 1.68 1.42 2da0A2 LYS 52 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.85 2da0A2 LYS 52 HE3 -0.00 0.00 -0.12 -0.04 2.99 2.83 2da0A2 LEU 53 H -0.05 0.13 0.05 -0.55 8.37 7.96 2da0A2 LEU 53 HA -0.04 0.10 0.79 -0.75 4.35 4.45 2da0A2 LEU 53 HB2 -0.12 0.12 0.13 -0.04 1.64 1.73 2da0A2 LEU 53 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.39 2da0A2 LEU 53 HG -0.18 0.13 -0.54 -0.04 1.64 1.01 2da0A2 LEU 53 HD13 -0.40 0.03 -0.13 -0.04 0.93 0.39 2da0A2 LEU 53 HD23 -0.21 -0.03 -0.03 -0.04 0.89 0.58 2da0A2 ASN 54 H 0.00 0.16 0.11 -0.55 8.53 8.26 2da0A2 ASN 54 HA -0.01 0.24 0.72 -0.75 4.76 4.96 2da0A2 ASN 54 HB2 0.02 -0.01 0.23 -0.04 2.88 3.08 2da0A2 ASN 54 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.80 2da0A2 ASN 54 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 2da0A2 ASN 54 HD22 0.01 0.04 0.01 -0.04 7.74 7.77 2da0A2 LEU 55 H -0.02 0.87 0.46 -0.55 8.37 9.14 2da0A2 LEU 55 HA -0.02 0.01 0.38 -0.75 4.35 3.96 2da0A2 LEU 55 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 2da0A2 LEU 55 HB3 -0.02 0.10 0.04 -0.04 1.64 1.72 2da0A2 LEU 55 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 2da0A2 LEU 55 HD13 -0.04 0.03 -0.14 -0.04 0.93 0.74 2da0A2 LEU 55 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 2da0A2 LEU 56 H -0.02 0.01 -0.47 -0.55 8.37 7.33 2da0A2 LEU 56 HA -0.02 0.17 0.54 -0.75 4.35 4.28 2da0A2 LEU 56 HB2 -0.03 -0.01 -0.04 -0.04 1.64 1.52 2da0A2 LEU 56 HB3 -0.02 0.07 0.10 -0.04 1.64 1.74 2da0A2 LEU 56 HG -0.01 -0.09 0.08 -0.04 1.64 1.58 2da0A2 LEU 56 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 2da0A2 LEU 56 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 2da0A2 THR 57 H -0.05 0.17 -0.23 -0.55 8.28 7.62 2da0A2 THR 57 HA -0.12 0.24 0.90 -0.75 4.39 4.66 2da0A2 THR 57 HB -0.45 0.03 0.10 -0.04 4.32 3.97 2da0A2 THR 57 HG23 -0.15 -0.02 -0.13 -0.04 1.22 0.88 2da0A2 CYS 58 H -0.04 0.04 0.03 -0.55 8.50 7.99 2da0A2 CYS 58 HA 0.01 0.23 0.41 -0.75 4.58 4.48 2da0A2 CYS 58 HB2 0.01 -0.08 -0.12 -0.04 2.97 2.73 2da0A2 CYS 58 HB3 -0.02 0.00 -0.06 -0.04 2.97 2.85 2da0A2 GLN 59 H 0.05 0.25 0.16 -0.55 8.47 8.37 2da0A2 GLN 59 HA 0.02 0.19 0.85 -0.75 4.36 4.66 2da0A2 GLN 59 HB2 0.03 0.16 -0.07 -0.04 2.15 2.22 2da0A2 GLN 59 HB3 0.05 -0.14 0.17 -0.04 2.02 2.07 2da0A2 GLN 59 HG2 0.04 -0.03 -0.14 -0.04 2.40 2.22 2da0A2 GLN 59 HG3 0.02 0.08 0.03 -0.04 2.39 2.48 2da0A2 GLN 59 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 2da0A2 GLN 59 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.62 2da0A2 VAL 60 H 0.02 0.25 0.02 -0.55 8.24 7.99 2da0A2 VAL 60 HA 0.14 0.06 0.60 -0.75 4.13 4.17 2da0A2 VAL 60 HB -0.02 0.07 0.14 -0.04 2.12 2.27 2da0A2 VAL 60 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 2da0A2 VAL 60 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.69 2da0A2 LYS 61 H 0.19 0.66 0.31 -0.55 8.42 9.02 2da0A2 LYS 61 HA 0.09 0.25 0.88 -0.75 4.32 4.78 2da0A2 LYS 61 HB2 0.13 -0.08 0.29 -0.04 1.87 2.18 2da0A2 LYS 61 HB3 0.09 -0.00 0.05 -0.04 1.79 1.89 2da0A2 LYS 61 HG2 0.09 0.13 -0.15 -0.04 1.46 1.49 2da0A2 LYS 61 HG3 0.08 -0.05 -0.01 -0.04 1.46 1.44 2da0A2 LYS 61 HD2 0.06 0.12 -0.19 -0.04 1.69 1.64 2da0A2 LYS 61 HD3 0.05 -0.00 -0.17 -0.04 1.68 1.51 2da0A2 LYS 61 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 2da0A2 LYS 61 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2da0A2 PRO 62 HA 0.32 -0.08 0.60 -0.51 4.44 4.76 2da0A2 PRO 62 HB2 0.24 0.13 0.05 -0.04 2.28 2.66 2da0A2 PRO 62 HB3 0.09 -0.09 0.05 -0.04 2.02 2.03 2da0A2 PRO 62 HG2 0.09 0.05 0.14 -0.04 2.03 2.26 2da0A2 PRO 62 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 2da0A2 PRO 62 HD2 0.07 0.14 0.26 -0.04 3.68 4.11 2da0A2 PRO 62 HD3 0.05 0.17 -0.26 -0.04 3.65 3.57 2da0A2 ASN 63 H 0.24 0.27 0.37 -0.55 8.53 8.86 2da0A2 ASN 63 HA 0.09 0.01 0.28 -0.75 4.76 4.39 2da0A2 ASN 63 HB2 0.06 -0.13 0.12 -0.04 2.88 2.89 2da0A2 ASN 63 HB3 0.11 0.01 0.01 -0.04 2.79 2.88 2da0A2 ASN 63 HD21 0.17 0.11 0.05 -0.04 7.03 7.31 2da0A2 ASN 63 HD22 -0.08 0.21 -0.27 -0.04 7.74 7.56 2da0A2 ALA 64 H 0.04 -0.06 0.17 -0.55 8.40 8.01 2da0A2 ALA 64 HA 0.03 0.27 0.86 -0.75 4.34 4.74 2da0A2 ALA 64 HB3 0.03 0.02 0.00 -0.04 1.41 1.42 2da0A2 GLU 65 H 0.01 -0.05 0.14 -0.55 8.60 8.16 2da0A2 GLU 65 HA -0.00 0.04 0.35 -0.75 4.29 3.93 2da0A2 GLU 65 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 2da0A2 GLU 65 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.99 2da0A2 GLU 65 HG2 0.00 0.03 0.07 -0.04 2.34 2.41 2da0A2 GLU 65 HG3 0.01 -0.08 0.12 -0.04 2.34 2.35 2da0A2 ASP 66 H -0.03 0.09 -0.41 -0.55 8.40 7.50 2da0A2 ASP 66 HA -0.06 0.07 0.38 -0.75 4.63 4.26 2da0A2 ASP 66 HB2 -0.04 0.11 -0.32 -0.04 2.71 2.42 2da0A2 ASP 66 HB3 -0.07 0.05 -0.13 -0.04 2.70 2.51 2da0A2 LYS 67 H -0.14 0.09 0.05 -0.55 8.42 7.86 2da0A2 LYS 67 HA -0.67 0.10 0.25 -0.75 4.32 3.24 2da0A2 LYS 67 HB2 -0.21 0.00 0.01 -0.04 1.87 1.64 2da0A2 LYS 67 HB3 -0.54 -0.15 0.15 -0.04 1.79 1.21 2da0A2 LYS 67 HG2 -0.14 0.03 0.09 -0.04 1.46 1.40 2da0A2 LYS 67 HG3 -0.09 0.00 0.05 -0.04 1.46 1.38 2da0A2 LYS 67 HD2 0.00 0.04 0.01 -0.04 1.69 1.71 2da0A2 LYS 67 HD3 -0.15 -0.08 0.04 -0.04 1.68 1.44 2da0A2 LYS 67 HE2 -0.28 -0.01 -0.07 -0.04 2.99 2.59 2da0A2 LYS 67 HE3 -0.09 0.02 -0.09 -0.04 2.99 2.78 2da0A2 LYS 68 H -1.28 0.04 0.10 -0.55 8.42 6.73 2da0A2 LYS 68 HA 0.13 -0.14 0.29 -0.75 4.32 3.84 2da0A2 LYS 68 HB2 -0.12 0.26 -0.30 -0.04 1.87 1.67 2da0A2 LYS 68 HB3 -0.06 0.11 0.15 -0.04 1.79 1.95 2da0A2 LYS 68 HG2 0.06 0.02 -0.46 -0.04 1.46 1.03 2da0A2 LYS 68 HG3 -0.03 -0.14 -0.29 -0.04 1.46 0.96 2da0A2 LYS 68 HD2 0.00 -0.31 -0.18 -0.04 1.69 1.16 2da0A2 LYS 68 HD3 -0.05 0.03 -0.17 -0.04 1.68 1.45 2da0A2 LYS 68 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2da0A2 LYS 68 HE3 -0.08 0.07 -0.07 -0.04 2.99 2.88 2da0A2 SER 69 H 0.20 0.03 -0.12 -0.55 8.46 8.02 2da0A2 SER 69 HA 0.08 0.09 0.56 -0.75 4.49 4.47 2da0A2 SER 69 HB2 -0.02 0.21 -0.25 -0.04 3.95 3.85 2da0A2 SER 69 HB3 0.06 -0.09 -0.01 -0.04 3.93 3.85 2da0A2 PHE 70 H 0.07 0.48 0.23 -0.55 8.34 8.57 2da0A2 PHE 70 HA 0.17 0.11 0.81 -0.75 4.62 4.96 2da0A2 PHE 70 HB2 0.08 0.06 -0.19 -0.04 3.15 3.06 2da0A2 PHE 70 HB3 0.18 -0.05 -0.29 -0.04 3.06 2.86 2da0A2 PHE 70 HD2 0.11 -0.04 -0.36 -0.04 7.28 6.95 2da0A2 PHE 70 HE2 -0.11 -0.02 -0.25 -0.04 7.38 6.95 2da0A2 PHE 70 HZ -0.61 0.02 -0.20 -0.04 7.32 6.50 2da0A2 ASP 71 H 0.25 0.62 0.19 -0.55 8.40 8.92 2da0A2 ASP 71 HA 0.07 0.12 1.12 -0.75 4.63 5.18 2da0A2 ASP 71 HB2 0.14 0.07 0.21 -0.04 2.71 3.09 2da0A2 ASP 71 HB3 0.16 0.03 0.02 -0.04 2.70 2.87 2da0A2 LEU 72 H 0.20 0.32 0.09 -0.55 8.37 8.43 2da0A2 LEU 72 HA 0.22 0.26 0.83 -0.75 4.35 4.90 2da0A2 LEU 72 HB2 0.44 -0.04 -0.12 -0.04 1.64 1.89 2da0A2 LEU 72 HB3 0.43 -0.05 0.05 -0.04 1.64 2.02 2da0A2 LEU 72 HG 0.09 0.01 -0.32 -0.04 1.64 1.38 2da0A2 LEU 72 HD13 0.10 0.00 -0.23 -0.04 0.93 0.76 2da0A2 LEU 72 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 2da0A2 ILE 73 H 0.12 0.69 0.30 -0.55 8.25 8.81 2da0A2 ILE 73 HA 0.12 -0.04 0.89 -0.75 4.18 4.38 2da0A2 ILE 73 HB 0.07 -0.01 0.26 -0.04 1.89 2.17 2da0A2 ILE 73 HG12 0.07 -0.03 0.01 -0.04 1.49 1.49 2da0A2 ILE 73 HG13 0.10 -0.06 -0.06 -0.04 1.21 1.15 2da0A2 ILE 73 HG23 0.06 0.07 -0.02 -0.04 0.93 0.99 2da0A2 ILE 73 HD13 0.07 0.01 0.01 -0.04 0.88 0.92 2da0A2 SER 74 H 0.19 0.21 0.18 -0.55 8.46 8.49 2da0A2 SER 74 HA 0.07 0.04 0.41 -0.75 4.49 4.26 2da0A2 SER 74 HB2 0.20 0.04 -0.05 -0.04 3.95 4.09 2da0A2 SER 74 HB3 0.21 -0.06 -0.10 -0.04 3.93 3.93 2da0A2 HIS 75 H 0.14 0.04 0.07 -0.55 8.41 8.11 2da0A2 HIS 75 HA 0.02 0.18 0.32 -0.75 4.63 4.39 2da0A2 HIS 75 HB2 0.02 -0.05 0.16 -0.04 3.26 3.34 2da0A2 HIS 75 HB3 0.02 -0.09 0.11 -0.04 3.20 3.20 2da0A2 HIS 75 HD2 0.01 0.05 -0.09 -0.04 6.97 6.90 2da0A2 HIS 75 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 2da0A2 ASN 76 H 0.14 0.01 -0.19 -0.55 8.53 7.95 2da0A2 ASN 76 HA 0.08 0.28 0.86 -0.75 4.76 5.23 2da0A2 ASN 76 HB2 -0.02 -0.07 0.06 -0.04 2.88 2.82 2da0A2 ASN 76 HB3 0.00 -0.00 0.21 -0.04 2.79 2.96 2da0A2 ASN 76 HD21 -0.06 -0.03 0.01 -0.04 7.03 6.90 2da0A2 ASN 76 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 2da0A2 ARG 77 H 0.09 0.56 -0.33 -0.55 8.46 8.23 2da0A2 ARG 77 HA -0.00 0.11 0.43 -0.75 4.34 4.13 2da0A2 ARG 77 HB2 0.07 0.05 -0.42 -0.04 1.90 1.56 2da0A2 ARG 77 HB3 0.18 -0.06 -0.15 -0.04 1.80 1.72 2da0A2 ARG 77 HG2 -0.24 0.01 0.11 -0.04 1.67 1.52 2da0A2 ARG 77 HG3 -0.08 0.07 0.18 -0.04 1.67 1.80 2da0A2 ARG 77 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 2da0A2 ARG 77 HD3 -0.17 0.01 0.03 -0.04 3.22 3.04 2da0A2 THR 78 H -0.13 0.22 0.17 -0.55 8.28 7.99 2da0A2 THR 78 HA 0.05 0.11 1.07 -0.75 4.39 4.87 2da0A2 THR 78 HB -0.11 -0.02 0.05 -0.04 4.32 4.20 2da0A2 THR 78 HG23 0.04 0.04 -0.09 -0.04 1.22 1.16 2da0A2 TYR 79 H 0.10 0.55 0.23 -0.55 8.29 8.61 2da0A2 TYR 79 HA -0.50 0.18 1.00 -0.75 4.56 4.48 2da0A2 TYR 79 HB2 0.07 0.20 0.14 -0.04 3.06 3.43 2da0A2 TYR 79 HB3 -0.40 -0.01 0.02 -0.04 2.98 2.55 2da0A2 TYR 79 HD2 -0.11 -0.03 -0.14 -0.04 7.15 6.84 2da0A2 TYR 79 HE2 -0.02 -0.03 -0.08 -0.04 6.85 6.68 2da0A2 HIS 80 H -0.60 0.22 0.22 -0.55 8.41 7.70 2da0A2 HIS 80 HA -0.17 0.16 1.09 -0.75 4.63 4.96 2da0A2 HIS 80 HB2 -0.34 -0.06 0.13 -0.04 3.26 2.95 2da0A2 HIS 80 HB3 -0.06 0.07 0.05 -0.04 3.20 3.21 2da0A2 HIS 80 HD2 -0.26 0.02 -0.03 -0.04 6.97 6.66 2da0A2 HIS 80 HE1 -0.06 0.00 -0.16 -0.04 7.75 7.49 2da0A2 PHE 81 H -0.10 0.45 0.35 -0.55 8.34 8.48 2da0A2 PHE 81 HA 0.16 0.42 0.94 -0.75 4.62 5.39 2da0A2 PHE 81 HB2 -1.35 -0.01 -0.07 -0.04 3.15 1.68 2da0A2 PHE 81 HB3 -0.24 -0.08 -0.02 -0.04 3.06 2.67 2da0A2 PHE 81 HD2 -0.16 -0.00 -0.23 -0.04 7.28 6.85 2da0A2 PHE 81 HE2 -0.05 0.01 -0.13 -0.04 7.38 7.17 2da0A2 PHE 81 HZ -0.15 0.02 -0.11 -0.04 7.32 7.04 2da0A2 GLN 82 H 0.22 0.46 0.20 -0.55 8.47 8.80 2da0A2 GLN 82 HA -0.04 0.02 0.67 -0.75 4.36 4.26 2da0A2 GLN 82 HB2 -1.38 0.01 -0.30 -0.04 2.15 0.43 2da0A2 GLN 82 HB3 -0.55 -0.07 -0.04 -0.04 2.02 1.32 2da0A2 GLN 82 HG2 -0.33 0.10 -0.05 -0.04 2.40 2.09 2da0A2 GLN 82 HG3 -0.47 0.05 0.12 -0.04 2.39 2.05 2da0A2 GLN 82 HE21 -0.52 0.03 0.03 -0.04 6.97 6.46 2da0A2 GLN 82 HE22 -0.69 -0.04 -0.03 -0.04 7.69 6.89 2da0A2 ALA 83 H 0.24 0.09 -0.08 -0.55 8.40 8.09 2da0A2 ALA 83 HA 0.27 0.05 0.47 -0.75 4.34 4.37 2da0A2 ALA 83 HB3 0.37 0.02 -0.08 -0.04 1.41 1.68 2da0A2 GLU 84 H 0.20 0.12 0.21 -0.55 8.60 8.58 2da0A2 GLU 84 HA 0.05 0.17 0.42 -0.75 4.29 4.17 2da0A2 GLU 84 HB2 0.13 -0.08 0.18 -0.04 2.09 2.29 2da0A2 GLU 84 HB3 0.07 0.03 -0.00 -0.04 1.99 2.06 2da0A2 GLU 84 HG2 0.08 0.05 0.02 -0.04 2.34 2.46 2da0A2 GLU 84 HG3 0.14 -0.01 0.02 -0.04 2.34 2.45 2da0A2 ASP 85 H 0.12 -0.00 -0.01 -0.55 8.40 7.96 2da0A2 ASP 85 HA 0.04 0.35 0.78 -0.75 4.63 5.04 2da0A2 ASP 85 HB2 0.06 -0.18 0.03 -0.04 2.71 2.58 2da0A2 ASP 85 HB3 0.04 0.05 0.14 -0.04 2.70 2.88 2da0A2 GLU 86 H 0.03 0.30 0.13 -0.55 8.60 8.51 2da0A2 GLU 86 HA 0.06 0.04 0.36 -0.75 4.29 3.99 2da0A2 GLU 86 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 2da0A2 GLU 86 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 2da0A2 GLU 86 HG2 0.03 -0.07 0.10 -0.04 2.34 2.35 2da0A2 GLU 86 HG3 -0.04 0.04 0.03 -0.04 2.34 2.34 2da0A2 GLN 87 H 0.06 0.08 -0.33 -0.55 8.47 7.73 2da0A2 GLN 87 HA 0.08 0.15 0.42 -0.75 4.36 4.25 2da0A2 GLN 87 HB2 0.04 -0.07 0.06 -0.04 2.15 2.14 2da0A2 GLN 87 HB3 0.03 0.08 -0.03 -0.04 2.02 2.06 2da0A2 GLN 87 HG2 0.03 -0.06 0.02 -0.04 2.40 2.35 2da0A2 GLN 87 HG3 0.02 0.07 0.01 -0.04 2.39 2.45 2da0A2 GLN 87 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2da0A2 GLN 87 HE22 0.00 0.05 -0.00 -0.04 7.69 7.70 2da0A2 ASP 88 H 0.10 0.07 -0.16 -0.55 8.40 7.86 2da0A2 ASP 88 HA 0.00 0.11 0.41 -0.75 4.63 4.40 2da0A2 ASP 88 HB2 0.14 -0.04 0.19 -0.04 2.71 2.96 2da0A2 ASP 88 HB3 0.28 -0.06 0.10 -0.04 2.70 2.99 2da0A2 TYR 89 H 0.27 0.41 -0.29 -0.55 8.29 8.13 2da0A2 TYR 89 HA 0.20 0.02 0.41 -0.75 4.56 4.43 2da0A2 TYR 89 HB2 0.13 -0.05 0.11 -0.04 3.06 3.20 2da0A2 TYR 89 HB3 0.07 0.15 0.20 -0.04 2.98 3.37 2da0A2 TYR 89 HD2 0.12 0.02 -0.06 -0.04 7.15 7.19 2da0A2 TYR 89 HE2 0.10 0.19 -0.15 -0.04 6.85 6.95 2da0A2 VAL 90 H 0.31 0.52 0.04 -0.55 8.24 8.56 2da0A2 VAL 90 HA 0.01 0.04 0.34 -0.75 4.13 3.76 2da0A2 VAL 90 HB 0.14 0.04 0.13 -0.04 2.12 2.39 2da0A2 VAL 90 HG13 0.08 0.00 -0.03 -0.04 0.97 0.98 2da0A2 VAL 90 HG23 0.20 0.03 0.08 -0.04 0.95 1.22 2da0A2 ALA 91 H 0.04 0.38 -0.47 -0.55 8.40 7.82 2da0A2 ALA 91 HA 0.09 0.05 0.44 -0.75 4.34 4.16 2da0A2 ALA 91 HB3 -0.09 0.04 0.06 -0.04 1.41 1.38 2da0A2 TRP 92 H -0.08 0.59 0.07 -0.55 7.97 8.00 2da0A2 TRP 92 HA -0.16 -0.03 0.29 -0.75 4.62 3.97 2da0A2 TRP 92 HB2 -0.25 0.14 0.23 -0.04 3.23 3.30 2da0A2 TRP 92 HB3 -0.46 -0.03 -0.08 -0.04 3.23 2.62 2da0A2 TRP 92 HD1 0.04 -0.09 -0.11 -0.04 7.22 7.03 2da0A2 TRP 92 HE1 0.06 0.11 -0.00 -0.04 10.20 10.33 2da0A2 TRP 92 HE3 -0.16 -0.06 -0.05 -0.04 7.59 7.28 2da0A2 TRP 92 HZ2 0.00 -0.06 -0.30 -0.04 7.44 7.03 2da0A2 TRP 92 HZ3 -0.09 0.02 -0.16 -0.04 7.13 6.86 2da0A2 TRP 92 HH2 -0.06 -0.02 -0.33 -0.04 7.19 6.74 2da0A2 ILE 93 H -0.28 0.51 -0.16 -0.55 8.25 7.77 2da0A2 ILE 93 HA -0.36 -0.04 0.26 -0.75 4.18 3.28 2da0A2 ILE 93 HB -0.41 0.11 0.01 -0.04 1.89 1.56 2da0A2 ILE 93 HG12 -0.92 0.02 -0.00 -0.04 1.49 0.55 2da0A2 ILE 93 HG13 -1.06 -0.02 -0.09 -0.04 1.21 -0.00 2da0A2 ILE 93 HG23 -0.21 0.00 -0.11 -0.04 0.93 0.57 2da0A2 ILE 93 HD13 -0.57 -0.01 -0.11 -0.04 0.88 0.15 2da0A2 SER 94 H -0.28 0.38 -0.32 -0.55 8.46 7.70 2da0A2 SER 94 HA -0.25 -0.00 0.40 -0.75 4.49 3.88 2da0A2 SER 94 HB2 -0.49 0.21 0.30 -0.04 3.95 3.93 2da0A2 SER 94 HB3 -0.44 -0.18 0.04 -0.04 3.93 3.31 2da0A2 VAL 95 H -0.10 0.60 -0.18 -0.55 8.24 8.01 2da0A2 VAL 95 HA -0.03 0.19 0.55 -0.75 4.13 4.09 2da0A2 VAL 95 HB 0.07 -0.12 0.07 -0.04 2.12 2.10 2da0A2 VAL 95 HG13 -0.03 -0.02 -0.30 -0.04 0.97 0.58 2da0A2 VAL 95 HG23 -0.13 -0.04 -0.20 -0.04 0.95 0.54 2da0A2 LEU 96 H 0.06 0.49 0.07 -0.55 8.37 8.44 2da0A2 LEU 96 HA 0.01 -0.06 0.25 -0.75 4.35 3.79 2da0A2 LEU 96 HB2 -0.12 0.08 -0.03 -0.04 1.64 1.52 2da0A2 LEU 96 HB3 -0.06 -0.03 -0.09 -0.04 1.64 1.42 2da0A2 LEU 96 HG 0.13 0.09 -0.04 -0.04 1.64 1.78 2da0A2 LEU 96 HD13 -0.43 -0.04 -0.27 -0.04 0.93 0.15 2da0A2 LEU 96 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.62 2da0A2 THR 97 H -0.08 0.43 -0.58 -0.55 8.28 7.51 2da0A2 THR 97 HA -0.04 0.05 0.52 -0.75 4.39 4.17 2da0A2 THR 97 HB -0.08 0.05 0.09 -0.04 4.32 4.34 2da0A2 THR 97 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.15 2da0A2 ASN 98 H -0.05 0.51 0.04 -0.55 8.53 8.49 2da0A2 ASN 98 HA -0.02 -0.01 0.44 -0.75 4.76 4.42 2da0A2 ASN 98 HB2 -0.02 0.15 0.41 -0.04 2.88 3.38 2da0A2 ASN 98 HB3 -0.01 -0.17 -0.06 -0.04 2.79 2.51 2da0A2 ASN 98 HD21 0.02 0.06 -0.13 -0.04 7.03 6.93 2da0A2 ASN 98 HD22 0.01 -0.19 -0.02 -0.04 7.74 7.50 2da0A2 SER 99 H -0.01 0.49 0.07 -0.55 8.46 8.46 2da0A2 SER 99 HA -0.00 -0.08 0.32 -0.75 4.49 3.97 2da0A2 SER 99 HB2 0.00 0.12 0.09 -0.04 3.95 4.12 2da0A2 SER 99 HB3 -0.00 0.08 -0.08 -0.04 3.93 3.89 2da0A2 LYS 100 H -0.01 0.34 -0.65 -0.55 8.42 7.54 2da0A2 LYS 100 HA -0.01 -0.07 0.34 -0.75 4.32 3.82 2da0A2 LYS 100 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 2da0A2 LYS 100 HB3 -0.02 0.25 0.23 -0.04 1.79 2.21 2da0A2 LYS 100 HG2 -0.02 -0.13 -0.11 -0.04 1.46 1.16 2da0A2 LYS 100 HG3 -0.02 0.15 0.15 -0.04 1.46 1.70 2da0A2 LYS 100 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.66 2da0A2 LYS 100 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 2da0A2 LYS 100 HE2 -0.02 0.10 -0.07 -0.04 2.99 2.96 2da0A2 LYS 100 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2da0A2 GLU 101 H -0.01 0.64 0.14 -0.55 8.60 8.82 2da0A2 GLU 101 HA -0.01 0.02 0.57 -0.75 4.29 4.12 2da0A2 GLU 101 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 2da0A2 GLU 101 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.01 2da0A2 GLU 101 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.34 2da0A2 GLU 101 HG3 -0.02 0.26 0.17 -0.04 2.34 2.71 2da0A2 GLU 102 H -0.00 0.68 -0.21 -0.55 8.60 8.52 2da0A2 GLU 102 HA 0.00 0.07 0.51 -0.75 4.29 4.12 2da0A2 GLU 102 HB2 -0.00 0.05 -0.00 -0.04 2.09 2.09 2da0A2 GLU 102 HB3 0.00 -0.05 0.03 -0.04 1.99 1.92 2da0A2 GLU 102 HG2 -0.00 0.18 -0.25 -0.04 2.34 2.23 2da0A2 GLU 102 HG3 0.00 -0.14 -0.15 -0.04 2.34 2.01 2da0A2 ALA 103 H -0.00 0.40 -0.32 -0.55 8.40 7.93 2da0A2 ALA 103 HA 0.01 0.07 0.67 -0.75 4.34 4.33 2da0A2 ALA 103 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2da0A2 LEU 104 H 0.00 0.28 -0.15 -0.55 8.37 7.96 2da0A2 LEU 104 HA 0.00 0.08 0.73 -0.75 4.35 4.42 2da0A2 LEU 104 HB2 -0.00 0.05 0.26 -0.04 1.64 1.91 2da0A2 LEU 104 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 2da0A2 LEU 104 HG -0.01 -0.02 0.05 -0.04 1.64 1.63 2da0A2 LEU 104 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2da0A2 LEU 104 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.87 2da0A2 THR 105 H 0.01 0.46 0.10 -0.55 8.28 8.30 2da0A2 THR 105 HA 0.01 0.01 0.32 -0.75 4.39 3.98 2da0A2 THR 105 HB 0.01 0.16 0.22 -0.04 4.32 4.67 2da0A2 THR 105 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 2da0A2 MET 106 H 0.02 -0.04 -1.17 -0.55 8.47 6.74 2da0A2 MET 106 HA 0.04 0.01 0.42 -0.75 4.52 4.24 2da0A2 MET 106 HB2 0.05 0.02 -0.04 -0.04 2.15 2.14 2da0A2 MET 106 HB3 0.04 -0.09 0.01 -0.04 2.03 1.95 2da0A2 MET 106 HG2 0.02 -0.06 -0.09 -0.04 2.63 2.46 2da0A2 MET 106 HG3 0.02 0.01 -0.18 -0.04 2.56 2.37 2da0A2 MET 106 HE3 0.01 -0.02 0.02 -0.04 2.10 2.06 2da0A2 ALA 107 H 0.04 0.23 0.00 -0.55 8.40 8.13 2da0A2 ALA 107 HA 0.11 -0.13 0.36 -0.75 4.34 3.93 2da0A2 ALA 107 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.42 2da0A2 PHE 108 H 0.00 0.05 0.17 -0.55 8.34 8.01 2da0A2 PHE 108 HA -0.00 0.25 1.02 -0.75 4.62 5.13 2da0A2 PHE 108 HB2 -0.00 -0.01 0.04 -0.04 3.15 3.13 2da0A2 PHE 108 HB3 -0.00 0.11 0.04 -0.04 3.06 3.17 2da0A2 PHE 108 HD2 0.00 0.02 0.02 -0.04 7.28 7.28 2da0A2 PHE 108 HE2 0.00 -0.03 0.03 -0.04 7.38 7.35 2da0A2 PHE 108 HZ 0.00 -0.03 0.04 -0.04 7.32 7.28 2da0A2 SER 109 H 0.03 0.35 0.14 -0.55 8.46 8.44 2da0A2 SER 109 HA -0.10 0.06 0.70 -0.75 4.49 4.40 2da0A2 SER 109 HB2 -0.08 -0.06 0.04 -0.04 3.95 3.81 2da0A2 SER 109 HB3 -0.15 0.04 -0.21 -0.04 3.93 3.57 2da0A2 GLY 110 H -0.02 0.04 0.11 -0.55 8.43 8.01 2da0A2 GLY 110 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 2da0A2 GLY 110 HA3 0.00 0.16 0.55 -0.51 4.01 4.21 2da0A2 PRO 111 HA 0.02 0.02 0.44 -0.51 4.44 4.42 2da0A2 PRO 111 HB2 0.01 0.09 -0.03 -0.04 2.28 2.31 2da0A2 PRO 111 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2da0A2 PRO 111 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2da0A2 PRO 111 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2da0A2 PRO 111 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 2da0A2 PRO 111 HD3 0.01 0.08 0.18 -0.04 3.65 3.87 2da0A2 SER 112 H 0.02 0.07 0.17 -0.55 8.46 8.18 2da0A2 SER 112 HA 0.02 0.22 0.83 -0.75 4.49 4.81 2da0A2 SER 112 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 2da0A2 SER 112 HB3 0.01 0.04 -0.05 -0.04 3.93 3.89 2da0A2 SER 113 H 0.01 0.23 0.18 -0.55 8.46 8.33 2da0A2 SER 113 HA 0.01 0.15 0.93 -0.75 4.49 4.83 2da0A2 SER 113 HB2 0.01 -0.06 0.04 -0.04 3.95 3.89 2da0A2 SER 113 HB3 0.01 0.05 -0.07 -0.04 3.93 3.88 2da0A2 GLY 114 H 0.00 0.13 0.05 -0.55 8.43 8.08 2da0A2 GLY 114 HA2 0.00 0.19 0.44 -0.51 4.01 4.13 2da0A2 GLY 114 HA3 0.00 0.04 0.19 -0.51 4.01 3.73