============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 9 0.900 1.958 0.553 -8.797 -99.200 -91.000 PHE 18 1.000 3.614 -1.683 1.382 -99.200 -91.000 HIS 27 0.900 5.021 -5.408 0.745 -99.200 -91.000 HIS 31 0.900 4.740 -10.626 -1.119 -99.200 -91.000 TYR 37 0.840 -1.779 -24.315 -6.815 -99.200 -91.000 TYR 44 0.840 -8.232 -24.923 1.890 -99.200 -91.000 HIS 55 0.900 -12.247 -24.048 -0.290 -99.200 -91.000 HIS 59 0.900 -16.513 -22.089 -2.851 -99.200 -91.000 PHE 65 1.000 -26.584 -12.955 -9.291 -99.200 -91.000 TYR 72 0.840 -28.207 -9.198 0.886 -99.200 -91.000 HIS 83 0.900 -28.284 -4.997 -1.109 -99.200 -91.000 HIS 87 0.900 -26.207 -0.539 -0.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmdA19 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.64 2dmdA19 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2dmdA19 SER 2 H 0.00 0.21 0.17 -0.55 8.46 8.29 2dmdA19 SER 2 HA 0.00 0.13 0.54 -0.75 4.49 4.40 2dmdA19 SER 2 HB2 0.00 -0.05 -0.11 -0.04 3.95 3.74 2dmdA19 SER 2 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 2dmdA19 SER 3 H 0.00 0.29 0.22 -0.55 8.46 8.42 2dmdA19 SER 3 HA 0.00 0.06 0.47 -0.75 4.49 4.27 2dmdA19 SER 3 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 2dmdA19 SER 3 HB3 -0.00 0.17 -0.10 -0.04 3.93 3.96 2dmdA19 GLY 4 H -0.00 0.21 0.20 -0.55 8.43 8.30 2dmdA19 GLY 4 HA2 -0.00 0.19 0.82 -0.51 4.01 4.51 2dmdA19 GLY 4 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2dmdA19 SER 5 H -0.00 0.27 0.22 -0.55 8.46 8.41 2dmdA19 SER 5 HA -0.00 0.09 0.57 -0.75 4.49 4.39 2dmdA19 SER 5 HB2 -0.00 0.04 -0.33 -0.04 3.95 3.62 2dmdA19 SER 5 HB3 -0.01 0.01 -0.09 -0.04 3.93 3.80 2dmdA19 SER 6 H -0.01 0.19 0.19 -0.55 8.46 8.29 2dmdA19 SER 6 HA -0.00 0.20 0.95 -0.75 4.49 4.88 2dmdA19 SER 6 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 2dmdA19 SER 6 HB3 -0.01 0.02 0.03 -0.04 3.93 3.94 2dmdA19 GLY 7 H -0.01 0.13 0.05 -0.55 8.43 8.05 2dmdA19 GLY 7 HA2 -0.07 0.24 0.93 -0.51 4.01 4.60 2dmdA19 GLY 7 HA3 -0.07 -0.01 0.35 -0.51 4.01 3.78 2dmdA19 PRO 8 HA 0.01 0.06 0.44 -0.51 4.44 4.44 2dmdA19 PRO 8 HB2 -0.01 0.05 -0.05 -0.04 2.28 2.23 2dmdA19 PRO 8 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 2dmdA19 PRO 8 HG2 -0.05 0.05 -0.04 -0.04 2.03 1.95 2dmdA19 PRO 8 HG3 -0.02 0.04 -0.01 -0.04 2.03 1.99 2dmdA19 PRO 8 HD2 -0.06 0.18 0.11 -0.04 3.68 3.87 2dmdA19 PRO 8 HD3 -0.03 0.04 -0.20 -0.04 3.65 3.42 2dmdA19 HIS 9 H 0.11 0.22 0.17 -0.55 8.41 8.36 2dmdA19 HIS 9 HA 0.02 0.19 0.93 -0.75 4.63 5.01 2dmdA19 HIS 9 HB2 0.04 0.01 0.10 -0.04 3.26 3.38 2dmdA19 HIS 9 HB3 0.05 -0.04 -0.05 -0.04 3.20 3.11 2dmdA19 HIS 9 HD2 0.02 -0.03 -0.06 -0.04 6.97 6.86 2dmdA19 HIS 9 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2dmdA19 LYS 10 H 0.06 0.24 0.05 -0.55 8.42 8.22 2dmdA19 LYS 10 HA 0.05 0.09 1.06 -0.75 4.32 4.77 2dmdA19 LYS 10 HB2 -0.00 -0.03 -0.11 -0.04 1.87 1.69 2dmdA19 LYS 10 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 2dmdA19 LYS 10 HG2 0.00 0.03 -0.43 -0.04 1.46 1.02 2dmdA19 LYS 10 HG3 -0.03 0.10 -0.20 -0.04 1.46 1.30 2dmdA19 LYS 10 HD2 -0.02 -0.06 -0.11 -0.04 1.69 1.47 2dmdA19 LYS 10 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.50 2dmdA19 LYS 10 HE2 -0.02 0.06 -0.16 -0.04 2.99 2.83 2dmdA19 LYS 10 HE3 -0.04 -0.02 -0.22 -0.04 2.99 2.67 2dmdA19 CYS 11 H 0.10 0.21 0.12 -0.55 8.50 8.38 2dmdA19 CYS 11 HA 0.11 -0.03 0.41 -0.75 4.58 4.32 2dmdA19 CYS 11 HB2 0.23 0.05 0.04 -0.04 2.97 3.24 2dmdA19 CYS 11 HB3 0.17 -0.29 0.15 -0.04 2.97 2.96 2dmdA19 GLU 12 H 0.04 0.09 0.29 -0.55 8.60 8.47 2dmdA19 GLU 12 HA -0.01 0.23 0.72 -0.75 4.29 4.48 2dmdA19 GLU 12 HB2 -0.01 0.08 0.02 -0.04 2.09 2.14 2dmdA19 GLU 12 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 2dmdA19 GLU 12 HG2 -0.00 -0.07 0.08 -0.04 2.34 2.31 2dmdA19 GLU 12 HG3 0.01 0.05 0.02 -0.04 2.34 2.37 2dmdA19 VAL 13 H -0.03 -0.01 0.11 -0.55 8.24 7.76 2dmdA19 VAL 13 HA -0.07 0.12 0.32 -0.75 4.13 3.74 2dmdA19 VAL 13 HB -0.20 0.09 -0.04 -0.04 2.12 1.93 2dmdA19 VAL 13 HG13 0.01 0.01 0.07 -0.04 0.97 1.02 2dmdA19 VAL 13 HG23 -0.31 -0.03 0.01 -0.04 0.95 0.58 2dmdA19 CYS 14 H -0.19 -0.20 -0.51 -0.55 8.50 7.05 2dmdA19 CYS 14 HA -0.13 0.27 0.84 -0.75 4.58 4.80 2dmdA19 CYS 14 HB2 -0.02 0.04 -0.05 -0.04 2.97 2.89 2dmdA19 CYS 14 HB3 -0.48 0.01 -0.11 -0.04 2.97 2.35 2dmdA19 GLY 15 H -0.03 -0.20 -0.30 -0.55 8.43 7.36 2dmdA19 GLY 15 HA2 -0.01 0.13 0.38 -0.51 4.01 3.99 2dmdA19 GLY 15 HA3 -0.02 0.17 0.79 -0.51 4.01 4.45 2dmdA19 LYS 16 H 0.04 -0.06 0.12 -0.55 8.42 7.96 2dmdA19 LYS 16 HA -0.11 0.24 0.86 -0.75 4.32 4.56 2dmdA19 LYS 16 HB2 0.19 -0.09 0.00 -0.04 1.87 1.93 2dmdA19 LYS 16 HB3 -0.36 0.01 0.04 -0.04 1.79 1.43 2dmdA19 LYS 16 HG2 0.06 0.06 -0.37 -0.04 1.46 1.18 2dmdA19 LYS 16 HG3 0.30 -0.00 -0.10 -0.04 1.46 1.62 2dmdA19 LYS 16 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.58 2dmdA19 LYS 16 HD3 -0.10 0.04 0.03 -0.04 1.68 1.62 2dmdA19 LYS 16 HE2 0.03 0.07 -0.09 -0.04 2.99 2.96 2dmdA19 LYS 16 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.98 2dmdA19 CYS 17 H -0.46 0.23 0.19 -0.55 8.50 7.91 2dmdA19 CYS 17 HA -0.13 0.12 1.02 -0.75 4.58 4.84 2dmdA19 CYS 17 HB2 -0.10 0.03 0.03 -0.04 2.97 2.89 2dmdA19 CYS 17 HB3 -0.11 0.08 -0.11 -0.04 2.97 2.79 2dmdA19 PHE 18 H 0.03 0.47 0.29 -0.55 8.34 8.57 2dmdA19 PHE 18 HA -0.04 0.12 0.76 -0.75 4.62 4.70 2dmdA19 PHE 18 HB2 -0.07 0.06 -0.07 -0.04 3.15 3.03 2dmdA19 PHE 18 HB3 -0.05 -0.14 0.02 -0.04 3.06 2.85 2dmdA19 PHE 18 HD2 -0.16 -0.07 -0.13 -0.04 7.28 6.88 2dmdA19 PHE 18 HE2 -0.85 -0.01 -0.10 -0.04 7.38 6.38 2dmdA19 PHE 18 HZ -0.16 0.04 -0.06 -0.04 7.32 7.10 2dmdA19 SER 19 H 0.15 0.05 0.18 -0.55 8.46 8.29 2dmdA19 SER 19 HA 0.07 0.23 0.86 -0.75 4.49 4.89 2dmdA19 SER 19 HB2 0.05 -0.06 0.16 -0.04 3.95 4.06 2dmdA19 SER 19 HB3 0.04 0.02 0.01 -0.04 3.93 3.96 2dmdA19 ARG 20 H 0.08 -0.02 0.16 -0.55 8.46 8.13 2dmdA19 ARG 20 HA 0.02 0.15 0.52 -0.75 4.34 4.28 2dmdA19 ARG 20 HB2 0.01 -0.01 0.17 -0.04 1.90 2.03 2dmdA19 ARG 20 HB3 -0.01 -0.19 0.14 -0.04 1.80 1.71 2dmdA19 ARG 20 HG2 0.03 0.01 0.09 -0.04 1.67 1.76 2dmdA19 ARG 20 HG3 0.02 0.06 0.09 -0.04 1.67 1.80 2dmdA19 ARG 20 HD2 0.00 -0.06 0.09 -0.04 3.22 3.21 2dmdA19 ARG 20 HD3 0.01 0.06 0.06 -0.04 3.22 3.31 2dmdA19 LYS 21 H -0.01 0.18 0.22 -0.55 8.42 8.26 2dmdA19 LYS 21 HA -0.07 0.22 0.56 -0.75 4.32 4.28 2dmdA19 LYS 21 HB2 -0.07 0.06 0.12 -0.04 1.87 1.94 2dmdA19 LYS 21 HB3 -0.02 0.09 0.12 -0.04 1.79 1.94 2dmdA19 LYS 21 HG2 -0.03 -0.06 -0.10 -0.04 1.46 1.23 2dmdA19 LYS 21 HG3 -0.03 0.07 -0.02 -0.04 1.46 1.44 2dmdA19 LYS 21 HD2 -0.00 0.08 0.05 -0.04 1.69 1.78 2dmdA19 LYS 21 HD3 -0.00 -0.04 0.16 -0.04 1.68 1.76 2dmdA19 LYS 21 HE2 -0.00 0.02 0.07 -0.04 2.99 3.04 2dmdA19 LYS 21 HE3 -0.01 -0.12 0.07 -0.04 2.99 2.89 2dmdA19 ASP 22 H -0.04 -0.01 -0.07 -0.55 8.40 7.73 2dmdA19 ASP 22 HA -0.06 0.23 0.71 -0.75 4.63 4.76 2dmdA19 ASP 22 HB2 -0.03 0.09 0.06 -0.04 2.71 2.78 2dmdA19 ASP 22 HB3 -0.03 -0.07 0.14 -0.04 2.70 2.70 2dmdA19 LYS 23 H -0.06 0.02 -0.04 -0.55 8.42 7.79 2dmdA19 LYS 23 HA -0.11 0.10 0.31 -0.75 4.32 3.86 2dmdA19 LYS 23 HB2 -0.08 -0.05 0.05 -0.04 1.87 1.75 2dmdA19 LYS 23 HB3 -0.22 0.10 -0.01 -0.04 1.79 1.62 2dmdA19 LYS 23 HG2 -0.03 -0.05 0.08 -0.04 1.46 1.42 2dmdA19 LYS 23 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2dmdA19 LYS 23 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 2dmdA19 LYS 23 HD3 -0.01 0.05 0.04 -0.04 1.68 1.72 2dmdA19 LYS 23 HE2 -0.06 -0.00 0.06 -0.04 2.99 2.94 2dmdA19 LYS 23 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 2dmdA19 LEU 24 H -0.17 0.07 -0.82 -0.55 8.37 6.91 2dmdA19 LEU 24 HA -0.44 0.08 0.43 -0.75 4.35 3.68 2dmdA19 LEU 24 HB2 -0.12 0.03 -0.08 -0.04 1.64 1.43 2dmdA19 LEU 24 HB3 -0.12 0.07 -0.07 -0.04 1.64 1.48 2dmdA19 LEU 24 HG -0.03 0.01 -0.31 -0.04 1.64 1.27 2dmdA19 LEU 24 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.83 2dmdA19 LEU 24 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.70 2dmdA19 LYS 25 H -0.11 0.17 -0.21 -0.55 8.42 7.72 2dmdA19 LYS 25 HA -0.06 0.02 0.33 -0.75 4.32 3.86 2dmdA19 LYS 25 HB2 -0.06 0.15 0.23 -0.04 1.87 2.14 2dmdA19 LYS 25 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.70 2dmdA19 LYS 25 HG2 -0.08 0.22 0.26 -0.04 1.46 1.82 2dmdA19 LYS 25 HG3 -0.06 -0.10 0.14 -0.04 1.46 1.40 2dmdA19 LYS 25 HD2 -0.05 -0.01 0.08 -0.04 1.69 1.67 2dmdA19 LYS 25 HD3 -0.06 0.00 0.05 -0.04 1.68 1.64 2dmdA19 LYS 25 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 2dmdA19 LYS 25 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2dmdA19 THR 26 H -0.08 0.26 -0.37 -0.55 8.28 7.54 2dmdA19 THR 26 HA -0.06 0.07 0.57 -0.75 4.39 4.22 2dmdA19 THR 26 HB -0.07 0.03 0.05 -0.04 4.32 4.29 2dmdA19 THR 26 HG23 -0.06 -0.01 -0.11 -0.04 1.22 1.00 2dmdA19 HIS 27 H -0.08 0.28 -0.06 -0.55 8.41 8.01 2dmdA19 HIS 27 HA -0.14 -0.02 0.29 -0.75 4.63 4.02 2dmdA19 HIS 27 HB2 -0.55 0.09 0.16 -0.04 3.26 2.91 2dmdA19 HIS 27 HB3 -0.31 0.03 0.15 -0.04 3.20 3.03 2dmdA19 HIS 27 HD2 0.20 -0.02 -0.27 -0.04 6.97 6.83 2dmdA19 HIS 27 HE1 0.40 0.01 -0.06 -0.04 7.75 8.06 2dmdA19 MET 28 H 0.00 0.40 -0.81 -0.55 8.47 7.51 2dmdA19 MET 28 HA 0.10 -0.08 0.31 -0.75 4.52 4.09 2dmdA19 MET 28 HB2 -0.03 0.15 0.14 -0.04 2.15 2.36 2dmdA19 MET 28 HB3 0.00 -0.13 0.04 -0.04 2.03 1.89 2dmdA19 MET 28 HG2 0.06 0.07 -0.06 -0.04 2.63 2.66 2dmdA19 MET 28 HG3 0.01 0.05 0.03 -0.04 2.56 2.60 2dmdA19 MET 28 HE3 0.23 -0.02 -0.02 -0.04 2.10 2.25 2dmdA19 ARG 29 H -0.13 0.62 -0.01 -0.55 8.46 8.38 2dmdA19 ARG 29 HA -0.13 -0.05 0.29 -0.75 4.34 3.70 2dmdA19 ARG 29 HB2 -0.41 0.12 -0.12 -0.04 1.90 1.44 2dmdA19 ARG 29 HB3 -0.19 -0.07 0.12 -0.04 1.80 1.62 2dmdA19 ARG 29 HG2 -0.20 0.26 -0.23 -0.04 1.67 1.46 2dmdA19 ARG 29 HG3 -0.21 -0.06 -0.09 -0.04 1.67 1.27 2dmdA19 ARG 29 HD2 -0.10 -0.02 0.02 -0.04 3.22 3.07 2dmdA19 ARG 29 HD3 -0.10 -0.08 -0.09 -0.04 3.22 2.90 2dmdA19 CYS 30 H -0.08 0.00 -0.36 -0.55 8.50 7.51 2dmdA19 CYS 30 HA -0.02 -0.04 0.24 -0.75 4.58 4.00 2dmdA19 CYS 30 HB2 -0.05 0.09 0.02 -0.04 2.97 2.99 2dmdA19 CYS 30 HB3 -0.03 -0.01 0.08 -0.04 2.97 2.97 2dmdA19 HIS 31 H -0.06 0.25 -0.21 -0.55 8.41 7.84 2dmdA19 HIS 31 HA -0.05 0.03 0.35 -0.75 4.63 4.21 2dmdA19 HIS 31 HB2 -0.01 -0.13 0.13 -0.04 3.26 3.21 2dmdA19 HIS 31 HB3 -0.02 -0.01 -0.06 -0.04 3.20 3.06 2dmdA19 HIS 31 HD2 -0.05 0.00 -0.04 -0.04 6.97 6.84 2dmdA19 HIS 31 HE1 -0.27 -0.08 -0.09 -0.04 7.75 7.26 2dmdA19 THR 32 H 0.04 0.17 0.22 -0.55 8.28 8.16 2dmdA19 THR 32 HA -0.00 0.00 0.51 -0.75 4.39 4.14 2dmdA19 THR 32 HB -0.01 0.21 -0.07 -0.04 4.32 4.41 2dmdA19 THR 32 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 2dmdA19 GLY 33 H -0.04 0.27 0.19 -0.55 8.43 8.30 2dmdA19 GLY 33 HA2 -0.02 0.06 0.47 -0.51 4.01 4.00 2dmdA19 GLY 33 HA3 -0.02 0.04 0.36 -0.51 4.01 3.89 2dmdA19 VAL 34 H -0.03 0.07 0.12 -0.55 8.24 7.85 2dmdA19 VAL 34 HA -0.04 0.08 0.46 -0.75 4.13 3.89 2dmdA19 VAL 34 HB -0.02 -0.08 0.17 -0.04 2.12 2.14 2dmdA19 VAL 34 HG13 -0.02 0.00 0.06 -0.04 0.97 0.97 2dmdA19 VAL 34 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.81 2dmdA19 LYS 35 H -0.03 0.07 0.17 -0.55 8.42 8.08 2dmdA19 LYS 35 HA -0.03 0.33 0.35 -0.75 4.32 4.22 2dmdA19 LYS 35 HB2 -0.07 0.02 -0.33 -0.04 1.87 1.45 2dmdA19 LYS 35 HB3 -0.12 -0.07 0.04 -0.04 1.79 1.60 2dmdA19 LYS 35 HG2 -0.11 0.01 -0.32 -0.04 1.46 1.00 2dmdA19 LYS 35 HG3 -0.06 -0.03 -0.83 -0.04 1.46 0.50 2dmdA19 LYS 35 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 2dmdA19 LYS 35 HD3 -0.03 -0.09 0.00 -0.04 1.68 1.52 2dmdA19 LYS 35 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2dmdA19 LYS 35 HE3 -0.04 0.06 -0.14 -0.04 2.99 2.82 2dmdA19 PRO 36 HA -0.15 0.14 0.33 -0.51 4.44 4.25 2dmdA19 PRO 36 HB2 -0.41 -0.04 0.06 -0.04 2.28 1.85 2dmdA19 PRO 36 HB3 -0.18 0.10 0.11 -0.04 2.02 2.00 2dmdA19 PRO 36 HG2 -0.59 -0.06 -0.05 -0.04 2.03 1.28 2dmdA19 PRO 36 HG3 -0.20 0.01 0.05 -0.04 2.03 1.85 2dmdA19 PRO 36 HD2 -0.07 0.17 0.15 -0.04 3.68 3.89 2dmdA19 PRO 36 HD3 -0.09 0.04 -0.19 -0.04 3.65 3.37 2dmdA19 TYR 37 H -0.06 0.11 -0.84 -0.55 8.29 6.94 2dmdA19 TYR 37 HA -0.03 0.18 0.89 -0.75 4.56 4.85 2dmdA19 TYR 37 HB2 -0.04 0.08 -0.01 -0.04 3.06 3.05 2dmdA19 TYR 37 HB3 -0.01 -0.03 -0.05 -0.04 2.98 2.85 2dmdA19 TYR 37 HD2 -0.01 0.07 -0.30 -0.04 7.15 6.87 2dmdA19 TYR 37 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.74 2dmdA19 LYS 38 H 0.05 0.25 0.09 -0.55 8.42 8.25 2dmdA19 LYS 38 HA -0.08 0.31 1.04 -0.75 4.32 4.83 2dmdA19 LYS 38 HB2 -0.03 -0.00 -0.03 -0.04 1.87 1.76 2dmdA19 LYS 38 HB3 -0.02 0.11 -0.07 -0.04 1.79 1.76 2dmdA19 LYS 38 HG2 -0.12 0.00 -0.37 -0.04 1.46 0.94 2dmdA19 LYS 38 HG3 -0.10 -0.00 -0.35 -0.04 1.46 0.97 2dmdA19 LYS 38 HD2 -0.04 0.05 -0.12 -0.04 1.69 1.53 2dmdA19 LYS 38 HD3 -0.06 -0.06 -0.15 -0.04 1.68 1.36 2dmdA19 LYS 38 HE2 -0.06 -0.03 -0.12 -0.04 2.99 2.74 2dmdA19 LYS 38 HE3 -0.05 0.04 -0.06 -0.04 2.99 2.88 2dmdA19 CYS 39 H 0.02 0.26 0.10 -0.55 8.50 8.33 2dmdA19 CYS 39 HA 0.13 -0.00 0.37 -0.75 4.58 4.32 2dmdA19 CYS 39 HB2 0.20 0.01 0.05 -0.04 2.97 3.18 2dmdA19 CYS 39 HB3 0.15 0.04 -0.14 -0.04 2.97 2.99 2dmdA19 LYS 40 H 0.03 0.03 0.16 -0.55 8.42 8.08 2dmdA19 LYS 40 HA 0.01 0.17 0.46 -0.75 4.32 4.20 2dmdA19 LYS 40 HB2 -0.00 -0.00 0.13 -0.04 1.87 1.95 2dmdA19 LYS 40 HB3 -0.04 -0.10 0.15 -0.04 1.79 1.76 2dmdA19 LYS 40 HG2 -0.03 0.05 -0.20 -0.04 1.46 1.24 2dmdA19 LYS 40 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 2dmdA19 LYS 40 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.58 2dmdA19 LYS 40 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2dmdA19 LYS 40 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 2dmdA19 LYS 40 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2dmdA19 THR 41 H -0.06 -0.10 0.01 -0.55 8.28 7.58 2dmdA19 THR 41 HA -0.02 0.21 0.69 -0.75 4.39 4.52 2dmdA19 THR 41 HB -0.09 0.00 0.04 -0.04 4.32 4.24 2dmdA19 THR 41 HG23 -0.17 -0.03 0.04 -0.04 1.22 1.02 2dmdA19 CYS 42 H 0.05 -0.13 -0.03 -0.55 8.50 7.84 2dmdA19 CYS 42 HA 0.09 0.16 0.43 -0.75 4.58 4.50 2dmdA19 CYS 42 HB2 0.32 -0.08 0.02 -0.04 2.97 3.19 2dmdA19 CYS 42 HB3 0.21 -0.04 0.12 -0.04 2.97 3.22 2dmdA19 ASP 43 H 0.09 0.09 0.04 -0.55 8.40 8.08 2dmdA19 ASP 43 HA 0.02 0.35 0.81 -0.75 4.63 5.06 2dmdA19 ASP 43 HB2 0.04 -0.07 0.10 -0.04 2.71 2.74 2dmdA19 ASP 43 HB3 0.02 0.01 0.17 -0.04 2.70 2.85 2dmdA19 TYR 44 H 0.08 0.06 -0.18 -0.55 8.29 7.69 2dmdA19 TYR 44 HA -0.07 0.18 0.83 -0.75 4.56 4.75 2dmdA19 TYR 44 HB2 -0.14 0.02 0.03 -0.04 3.06 2.93 2dmdA19 TYR 44 HB3 -0.46 -0.08 0.07 -0.04 2.98 2.47 2dmdA19 TYR 44 HD2 -0.39 -0.06 -0.05 -0.04 7.15 6.61 2dmdA19 TYR 44 HE2 -0.05 -0.06 -0.08 -0.04 6.85 6.62 2dmdA19 ALA 45 H -0.44 0.13 0.17 -0.55 8.40 7.71 2dmdA19 ALA 45 HA -0.37 0.30 0.86 -0.75 4.34 4.38 2dmdA19 ALA 45 HB3 -0.19 0.02 0.00 -0.04 1.41 1.20 2dmdA19 ALA 46 H -0.25 0.76 0.24 -0.55 8.40 8.60 2dmdA19 ALA 46 HA -0.19 0.09 0.92 -0.75 4.34 4.41 2dmdA19 ALA 46 HB3 0.05 -0.03 -0.09 -0.04 1.41 1.31 2dmdA19 ALA 47 H 0.01 0.16 0.14 -0.55 8.40 8.17 2dmdA19 ALA 47 HA 0.01 0.03 0.42 -0.75 4.34 4.04 2dmdA19 ALA 47 HB3 0.03 0.00 0.14 -0.04 1.41 1.55 2dmdA19 ASP 48 H 0.06 -0.02 -0.08 -0.55 8.40 7.81 2dmdA19 ASP 48 HA 0.21 0.34 0.90 -0.75 4.63 5.32 2dmdA19 ASP 48 HB2 0.06 -0.04 0.19 -0.04 2.71 2.88 2dmdA19 ASP 48 HB3 0.06 0.10 -0.04 -0.04 2.70 2.78 2dmdA19 SER 49 H 0.01 0.19 0.13 -0.55 8.46 8.25 2dmdA19 SER 49 HA -1.53 0.18 0.39 -0.75 4.49 2.78 2dmdA19 SER 49 HB2 -0.30 0.06 0.15 -0.04 3.95 3.82 2dmdA19 SER 49 HB3 -0.23 -0.04 0.10 -0.04 3.93 3.72 2dmdA19 SER 50 H -0.10 0.11 -0.03 -0.55 8.46 7.89 2dmdA19 SER 50 HA -0.07 0.11 0.36 -0.75 4.49 4.14 2dmdA19 SER 50 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 2dmdA19 SER 50 HB3 -0.02 0.09 0.00 -0.04 3.93 3.96 2dmdA19 SER 51 H -0.00 0.01 -0.32 -0.55 8.46 7.60 2dmdA19 SER 51 HA 0.06 0.06 0.29 -0.75 4.49 4.15 2dmdA19 SER 51 HB2 0.06 0.17 -0.00 -0.04 3.95 4.13 2dmdA19 SER 51 HB3 0.13 0.07 0.02 -0.04 3.93 4.11 2dmdA19 LEU 52 H -0.01 0.34 -0.57 -0.55 8.37 7.58 2dmdA19 LEU 52 HA 0.23 0.05 0.46 -0.75 4.35 4.33 2dmdA19 LEU 52 HB2 0.05 0.07 0.01 -0.04 1.64 1.72 2dmdA19 LEU 52 HB3 -0.06 0.12 0.08 -0.04 1.64 1.73 2dmdA19 LEU 52 HG 0.15 -0.12 -0.17 -0.04 1.64 1.46 2dmdA19 LEU 52 HD13 0.12 0.01 -0.43 -0.04 0.93 0.58 2dmdA19 LEU 52 HD23 0.08 0.04 -0.17 -0.04 0.89 0.79 2dmdA19 ASN 53 H -0.03 0.43 0.07 -0.55 8.53 8.45 2dmdA19 ASN 53 HA 0.01 0.01 0.35 -0.75 4.76 4.37 2dmdA19 ASN 53 HB2 -0.02 0.13 0.20 -0.04 2.88 3.14 2dmdA19 ASN 53 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.75 2dmdA19 ASN 53 HD21 -0.02 0.00 0.05 -0.04 7.03 7.02 2dmdA19 ASN 53 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 2dmdA19 LYS 54 H 0.05 0.35 -0.73 -0.55 8.42 7.54 2dmdA19 LYS 54 HA 0.01 0.07 0.56 -0.75 4.32 4.20 2dmdA19 LYS 54 HB2 0.05 0.22 0.08 -0.04 1.87 2.18 2dmdA19 LYS 54 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 2dmdA19 LYS 54 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.36 2dmdA19 LYS 54 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 2dmdA19 LYS 54 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2dmdA19 LYS 54 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 2dmdA19 LYS 54 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2dmdA19 LYS 54 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2dmdA19 HIS 55 H 0.17 0.38 -0.00 -0.55 8.41 8.41 2dmdA19 HIS 55 HA -0.05 0.06 0.55 -0.75 4.63 4.43 2dmdA19 HIS 55 HB2 -0.03 0.01 0.11 -0.04 3.26 3.31 2dmdA19 HIS 55 HB3 0.17 0.07 0.13 -0.04 3.20 3.52 2dmdA19 HIS 55 HD2 0.21 -0.02 -0.15 -0.04 6.97 6.97 2dmdA19 HIS 55 HE1 -0.06 0.01 0.01 -0.04 7.75 7.66 2dmdA19 LEU 56 H 0.12 0.50 -0.20 -0.55 8.37 8.25 2dmdA19 LEU 56 HA 0.18 0.04 0.50 -0.75 4.35 4.32 2dmdA19 LEU 56 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 2dmdA19 LEU 56 HB3 0.05 0.02 -0.02 -0.04 1.64 1.65 2dmdA19 LEU 56 HG 0.13 0.03 -0.14 -0.04 1.64 1.62 2dmdA19 LEU 56 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 2dmdA19 LEU 56 HD23 0.08 -0.00 0.00 -0.04 0.89 0.93 2dmdA19 ARG 57 H 0.02 0.26 -0.27 -0.55 8.46 7.91 2dmdA19 ARG 57 HA 0.00 0.06 0.35 -0.75 4.34 4.00 2dmdA19 ARG 57 HB2 -0.02 0.09 0.17 -0.04 1.90 2.10 2dmdA19 ARG 57 HB3 -0.02 -0.03 -0.06 -0.04 1.80 1.65 2dmdA19 ARG 57 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.62 2dmdA19 ARG 57 HG3 0.00 0.15 0.12 -0.04 1.67 1.89 2dmdA19 ARG 57 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2dmdA19 ARG 57 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2dmdA19 ILE 58 H -0.10 0.28 -0.23 -0.55 8.25 7.66 2dmdA19 ILE 58 HA -0.13 -0.03 0.28 -0.75 4.18 3.55 2dmdA19 ILE 58 HB -0.24 -0.06 0.06 -0.04 1.89 1.60 2dmdA19 ILE 58 HG12 -0.67 0.17 -0.03 -0.04 1.49 0.91 2dmdA19 ILE 58 HG13 -0.78 -0.04 -0.41 -0.04 1.21 -0.07 2dmdA19 ILE 58 HG23 -0.18 -0.01 0.12 -0.04 0.93 0.81 2dmdA19 ILE 58 HD13 -0.71 -0.02 0.02 -0.04 0.88 0.13 2dmdA19 HIS 59 H -0.12 0.19 -0.71 -0.55 8.41 7.22 2dmdA19 HIS 59 HA -0.07 -0.05 0.47 -0.75 4.63 4.22 2dmdA19 HIS 59 HB2 -0.06 0.23 0.23 -0.04 3.26 3.61 2dmdA19 HIS 59 HB3 -0.06 -0.09 0.06 -0.04 3.20 3.07 2dmdA19 HIS 59 HD2 -0.06 0.04 -0.01 -0.04 6.97 6.89 2dmdA19 HIS 59 HE1 -0.30 -0.08 0.02 -0.04 7.75 7.35 2dmdA19 SER 60 H -0.02 0.22 0.26 -0.55 8.46 8.37 2dmdA19 SER 60 HA 0.00 0.20 0.85 -0.75 4.49 4.78 2dmdA19 SER 60 HB2 -0.02 0.11 0.04 -0.04 3.95 4.03 2dmdA19 SER 60 HB3 -0.02 -0.05 0.23 -0.04 3.93 4.05 2dmdA19 ASP 61 H 0.01 0.35 -0.09 -0.55 8.40 8.13 2dmdA19 ASP 61 HA -0.03 0.05 0.23 -0.75 4.63 4.13 2dmdA19 ASP 61 HB2 -0.01 0.05 -0.18 -0.04 2.71 2.53 2dmdA19 ASP 61 HB3 -0.02 -0.03 0.20 -0.04 2.70 2.81 2dmdA19 GLU 62 H 0.01 -0.02 -0.71 -0.55 8.60 7.34 2dmdA19 GLU 62 HA 0.01 0.07 0.73 -0.75 4.29 4.34 2dmdA19 GLU 62 HB2 -0.00 0.05 0.02 -0.04 2.09 2.12 2dmdA19 GLU 62 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2dmdA19 GLU 62 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2dmdA19 GLU 62 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.16 2dmdA19 ARG 63 H 0.03 0.11 0.17 -0.55 8.46 8.21 2dmdA19 ARG 63 HA 0.06 0.03 0.11 -0.75 4.34 3.79 2dmdA19 ARG 63 HB2 -0.01 -0.09 -0.29 -0.04 1.90 1.47 2dmdA19 ARG 63 HB3 -0.02 0.14 0.08 -0.04 1.80 1.97 2dmdA19 ARG 63 HG2 -0.06 0.10 -0.10 -0.04 1.67 1.58 2dmdA19 ARG 63 HG3 -0.03 -0.26 -0.47 -0.04 1.67 0.87 2dmdA19 ARG 63 HD2 -0.17 0.15 -0.40 -0.04 3.22 2.75 2dmdA19 ARG 63 HD3 -0.07 -0.07 -0.14 -0.04 3.22 2.90 2dmdA19 PRO 64 HA -0.12 0.10 0.25 -0.51 4.44 4.15 2dmdA19 PRO 64 HB2 -0.44 -0.00 0.00 -0.04 2.28 1.80 2dmdA19 PRO 64 HB3 -0.16 -0.04 -0.04 -0.04 2.02 1.74 2dmdA19 PRO 64 HG2 -0.44 0.03 -0.01 -0.04 2.03 1.57 2dmdA19 PRO 64 HG3 -0.11 0.06 0.03 -0.04 2.03 1.97 2dmdA19 PRO 64 HD2 0.12 0.06 0.24 -0.04 3.68 4.06 2dmdA19 PRO 64 HD3 -0.01 0.24 -0.40 -0.04 3.65 3.44 2dmdA19 PHE 65 H 0.10 0.14 -0.63 -0.55 8.34 7.40 2dmdA19 PHE 65 HA -0.00 0.13 0.84 -0.75 4.62 4.83 2dmdA19 PHE 65 HB2 -0.02 0.22 0.08 -0.04 3.15 3.39 2dmdA19 PHE 65 HB3 0.01 -0.06 -0.08 -0.04 3.06 2.89 2dmdA19 PHE 65 HD2 0.00 0.10 -0.06 -0.04 7.28 7.28 2dmdA19 PHE 65 HE2 0.01 0.03 0.01 -0.04 7.38 7.38 2dmdA19 PHE 65 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 2dmdA19 LYS 66 H 0.06 0.22 0.14 -0.55 8.42 8.28 2dmdA19 LYS 66 HA 0.02 0.20 1.04 -0.75 4.32 4.82 2dmdA19 LYS 66 HB2 0.01 -0.06 0.02 -0.04 1.87 1.80 2dmdA19 LYS 66 HB3 0.02 0.16 0.02 -0.04 1.79 1.94 2dmdA19 LYS 66 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.34 2dmdA19 LYS 66 HG3 -0.02 0.07 -0.14 -0.04 1.46 1.33 2dmdA19 LYS 66 HD2 -0.04 0.25 -0.18 -0.04 1.69 1.68 2dmdA19 LYS 66 HD3 -0.03 -0.16 -0.56 -0.04 1.68 0.89 2dmdA19 LYS 66 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.82 2dmdA19 LYS 66 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2dmdA19 CYS 67 H 0.08 0.54 0.13 -0.55 8.50 8.70 2dmdA19 CYS 67 HA 0.15 0.02 0.64 -0.75 4.58 4.63 2dmdA19 CYS 67 HB2 0.23 -0.06 -0.03 -0.04 2.97 3.07 2dmdA19 CYS 67 HB3 0.22 0.34 0.07 -0.04 2.97 3.56 2dmdA19 GLN 68 H 0.10 0.00 0.17 -0.55 8.47 8.20 2dmdA19 GLN 68 HA 0.04 0.23 0.64 -0.75 4.36 4.52 2dmdA19 GLN 68 HB2 0.03 -0.10 0.16 -0.04 2.15 2.20 2dmdA19 GLN 68 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 2dmdA19 GLN 68 HG2 0.04 0.03 -0.07 -0.04 2.40 2.37 2dmdA19 GLN 68 HG3 0.03 -0.03 0.01 -0.04 2.39 2.36 2dmdA19 GLN 68 HE21 0.03 0.07 -0.16 -0.04 6.97 6.87 2dmdA19 GLN 68 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 2dmdA19 ILE 69 H 0.01 -0.03 0.11 -0.55 8.25 7.78 2dmdA19 ILE 69 HA -0.06 0.09 0.40 -0.75 4.18 3.85 2dmdA19 ILE 69 HB -0.45 -0.08 0.13 -0.04 1.89 1.44 2dmdA19 ILE 69 HG12 -0.33 0.04 0.04 -0.04 1.49 1.20 2dmdA19 ILE 69 HG13 -0.13 0.03 0.05 -0.04 1.21 1.12 2dmdA19 ILE 69 HG23 -0.29 0.01 -0.08 -0.04 0.93 0.54 2dmdA19 ILE 69 HD13 -0.07 -0.01 0.10 -0.04 0.88 0.86 2dmdA19 CYS 70 H 0.15 -0.03 -0.14 -0.55 8.50 7.93 2dmdA19 CYS 70 HA 0.09 0.30 0.89 -0.75 4.58 5.10 2dmdA19 CYS 70 HB2 0.19 0.03 0.07 -0.04 2.97 3.21 2dmdA19 CYS 70 HB3 0.23 0.04 -0.05 -0.04 2.97 3.14 2dmdA19 PRO 71 HA 0.06 0.20 0.38 -0.51 4.44 4.56 2dmdA19 PRO 71 HB2 0.04 0.00 0.07 -0.04 2.28 2.35 2dmdA19 PRO 71 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 2dmdA19 PRO 71 HG2 0.08 -0.01 -0.02 -0.04 2.03 2.03 2dmdA19 PRO 71 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 2dmdA19 PRO 71 HD2 0.10 0.03 0.19 -0.04 3.68 3.96 2dmdA19 PRO 71 HD3 0.06 0.21 0.17 -0.04 3.65 4.06 2dmdA19 TYR 72 H 0.21 -0.12 -0.90 -0.55 8.29 6.93 2dmdA19 TYR 72 HA -0.01 0.04 0.32 -0.75 4.56 4.15 2dmdA19 TYR 72 HB2 0.01 -0.01 0.03 -0.04 3.06 3.05 2dmdA19 TYR 72 HB3 -0.13 -0.02 -0.06 -0.04 2.98 2.73 2dmdA19 TYR 72 HD2 -0.31 -0.01 -0.11 -0.04 7.15 6.68 2dmdA19 TYR 72 HE2 -0.14 -0.04 -0.12 -0.04 6.85 6.51 2dmdA19 ALA 73 H -1.44 0.16 0.20 -0.55 8.40 6.78 2dmdA19 ALA 73 HA -0.23 0.11 0.61 -0.75 4.34 4.08 2dmdA19 ALA 73 HB3 -0.14 0.06 -0.05 -0.04 1.41 1.24 2dmdA19 SER 74 H -0.07 0.64 0.27 -0.55 8.46 8.75 2dmdA19 SER 74 HA -0.14 0.13 0.76 -0.75 4.49 4.49 2dmdA19 SER 74 HB2 -0.04 0.02 -0.27 -0.04 3.95 3.62 2dmdA19 SER 74 HB3 -0.02 0.12 -0.07 -0.04 3.93 3.92 2dmdA19 ARG 75 H -0.00 0.11 0.20 -0.55 8.46 8.22 2dmdA19 ARG 75 HA 0.14 0.08 0.72 -0.75 4.34 4.53 2dmdA19 ARG 75 HB2 0.02 0.03 0.19 -0.04 1.90 2.10 2dmdA19 ARG 75 HB3 0.03 -0.04 0.16 -0.04 1.80 1.90 2dmdA19 ARG 75 HG2 0.07 -0.05 0.23 -0.04 1.67 1.88 2dmdA19 ARG 75 HG3 0.03 0.04 0.11 -0.04 1.67 1.81 2dmdA19 ARG 75 HD2 0.04 -0.05 -0.07 -0.04 3.22 3.10 2dmdA19 ARG 75 HD3 0.11 -0.01 -0.12 -0.04 3.22 3.16 2dmdA19 ASN 76 H -0.01 0.00 0.10 -0.55 8.53 8.08 2dmdA19 ASN 76 HA -0.07 0.20 0.67 -0.75 4.76 4.80 2dmdA19 ASN 76 HB2 -0.03 0.07 0.12 -0.04 2.88 3.00 2dmdA19 ASN 76 HB3 -0.06 -0.11 0.02 -0.04 2.79 2.61 2dmdA19 ASN 76 HD21 -0.03 0.03 0.03 -0.04 7.03 7.03 2dmdA19 ASN 76 HD22 -0.03 0.06 0.04 -0.04 7.74 7.77 2dmdA19 SER 77 H -0.32 0.18 0.16 -0.55 8.46 7.93 2dmdA19 SER 77 HA -0.91 0.19 0.41 -0.75 4.49 3.42 2dmdA19 SER 77 HB2 -0.52 0.09 0.12 -0.04 3.95 3.61 2dmdA19 SER 77 HB3 -0.21 -0.05 0.12 -0.04 3.93 3.74 2dmdA19 SER 78 H -0.14 0.11 0.01 -0.55 8.46 7.90 2dmdA19 SER 78 HA -0.06 0.09 0.33 -0.75 4.49 4.10 2dmdA19 SER 78 HB2 -0.03 0.09 -0.01 -0.04 3.95 3.95 2dmdA19 SER 78 HB3 -0.05 0.07 0.11 -0.04 3.93 4.02 2dmdA19 GLN 79 H -0.06 0.05 -0.32 -0.55 8.47 7.60 2dmdA19 GLN 79 HA 0.00 0.05 0.30 -0.75 4.36 3.96 2dmdA19 GLN 79 HB2 0.00 0.10 -0.01 -0.04 2.15 2.20 2dmdA19 GLN 79 HB3 0.07 0.06 -0.02 -0.04 2.02 2.09 2dmdA19 GLN 79 HG2 0.00 0.03 0.03 -0.04 2.40 2.42 2dmdA19 GLN 79 HG3 -0.02 -0.10 0.02 -0.04 2.39 2.25 2dmdA19 GLN 79 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2dmdA19 GLN 79 HE22 0.01 0.05 0.04 -0.04 7.69 7.75 2dmdA19 LEU 80 H -0.06 0.27 -0.34 -0.55 8.37 7.68 2dmdA19 LEU 80 HA 0.11 0.00 0.36 -0.75 4.35 4.06 2dmdA19 LEU 80 HB2 -0.04 0.03 0.04 -0.04 1.64 1.63 2dmdA19 LEU 80 HB3 -0.08 0.08 0.08 -0.04 1.64 1.68 2dmdA19 LEU 80 HG 0.14 -0.04 -0.15 -0.04 1.64 1.55 2dmdA19 LEU 80 HD13 0.11 -0.00 -0.19 -0.04 0.93 0.81 2dmdA19 LEU 80 HD23 0.16 0.01 -0.17 -0.04 0.89 0.85 2dmdA19 THR 81 H -0.04 0.61 -0.08 -0.55 8.28 8.23 2dmdA19 THR 81 HA 0.02 0.01 0.35 -0.75 4.39 4.01 2dmdA19 THR 81 HB -0.02 0.07 0.18 -0.04 4.32 4.51 2dmdA19 THR 81 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.08 2dmdA19 VAL 82 H -0.00 0.52 -0.05 -0.55 8.24 8.16 2dmdA19 VAL 82 HA -0.02 0.04 0.40 -0.75 4.13 3.80 2dmdA19 VAL 82 HB -0.01 0.07 0.05 -0.04 2.12 2.19 2dmdA19 VAL 82 HG13 -0.03 -0.00 -0.06 -0.04 0.97 0.84 2dmdA19 VAL 82 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.87 2dmdA19 HIS 83 H 0.07 0.47 -0.27 -0.55 8.41 8.13 2dmdA19 HIS 83 HA -0.18 0.01 0.38 -0.75 4.63 4.09 2dmdA19 HIS 83 HB2 -0.24 -0.04 0.07 -0.04 3.26 3.01 2dmdA19 HIS 83 HB3 -0.06 0.09 0.24 -0.04 3.20 3.43 2dmdA19 HIS 83 HD2 -0.61 0.00 -0.01 -0.04 6.97 6.31 2dmdA19 HIS 83 HE1 0.24 -0.08 -0.06 -0.04 7.75 7.80 2dmdA19 LEU 84 H 0.06 0.69 -0.10 -0.55 8.37 8.48 2dmdA19 LEU 84 HA -0.21 -0.03 0.51 -0.75 4.35 3.87 2dmdA19 LEU 84 HB2 0.05 0.15 0.12 -0.04 1.64 1.92 2dmdA19 LEU 84 HB3 0.09 -0.07 0.07 -0.04 1.64 1.68 2dmdA19 LEU 84 HG 0.29 0.20 0.08 -0.04 1.64 2.18 2dmdA19 LEU 84 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.93 2dmdA19 LEU 84 HD23 0.32 -0.03 0.03 -0.04 0.89 1.16 2dmdA19 ARG 85 H -0.05 0.39 -0.26 -0.55 8.46 7.98 2dmdA19 ARG 85 HA -0.03 -0.03 0.32 -0.75 4.34 3.85 2dmdA19 ARG 85 HB2 -0.05 0.16 0.19 -0.04 1.90 2.17 2dmdA19 ARG 85 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.72 2dmdA19 ARG 85 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.61 2dmdA19 ARG 85 HG3 -0.01 0.13 0.04 -0.04 1.67 1.78 2dmdA19 ARG 85 HD2 -0.01 -0.07 -0.08 -0.04 3.22 3.02 2dmdA19 ARG 85 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 2dmdA19 SER 86 H -0.20 0.19 -0.86 -0.55 8.46 7.05 2dmdA19 SER 86 HA -0.09 0.09 0.60 -0.75 4.49 4.34 2dmdA19 SER 86 HB2 -0.33 0.22 0.18 -0.04 3.95 3.97 2dmdA19 SER 86 HB3 -0.18 -0.05 -0.02 -0.04 3.93 3.65 2dmdA19 HIS 87 H -0.33 0.14 0.05 -0.55 8.41 7.73 2dmdA19 HIS 87 HA -0.09 -0.04 0.34 -0.75 4.63 4.08 2dmdA19 HIS 87 HB2 -0.10 0.17 0.28 -0.04 3.26 3.57 2dmdA19 HIS 87 HB3 -0.06 -0.05 0.06 -0.04 3.20 3.11 2dmdA19 HIS 87 HD2 -0.07 -0.05 0.08 -0.04 6.97 6.89 2dmdA19 HIS 87 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 2dmdA19 THR 88 H 0.07 0.12 -0.07 -0.55 8.28 7.85 2dmdA19 THR 88 HA 0.02 -0.11 0.32 -0.75 4.39 3.86 2dmdA19 THR 88 HB 0.02 -0.04 0.08 -0.04 4.32 4.33 2dmdA19 THR 88 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 2dmdA19 GLY 89 H 0.00 -0.02 0.07 -0.55 8.43 7.93 2dmdA19 GLY 89 HA2 -0.00 -0.08 0.35 -0.51 4.01 3.77 2dmdA19 GLY 89 HA3 -0.00 0.28 0.72 -0.51 4.01 4.49 2dmdA19 ASP 90 H -0.00 0.09 0.14 -0.55 8.40 8.08 2dmdA19 ASP 90 HA -0.00 0.09 0.51 -0.75 4.63 4.47 2dmdA19 ASP 90 HB2 -0.00 -0.08 0.29 -0.04 2.71 2.87 2dmdA19 ASP 90 HB3 -0.00 0.24 0.28 -0.04 2.70 3.18 2dmdA19 SER 91 H -0.00 0.33 0.32 -0.55 8.46 8.56 2dmdA19 SER 91 HA -0.00 0.13 0.94 -0.75 4.49 4.80 2dmdA19 SER 91 HB2 -0.00 0.06 0.22 -0.04 3.95 4.19 2dmdA19 SER 91 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.91 2dmdA19 GLY 92 H -0.00 0.31 0.03 -0.55 8.43 8.22 2dmdA19 GLY 92 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 2dmdA19 GLY 92 HA3 -0.00 0.09 0.43 -0.51 4.01 4.02 2dmdA19 PRO 93 HA -0.00 0.09 0.40 -0.51 4.44 4.42 2dmdA19 PRO 93 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 2dmdA19 PRO 93 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2dmdA19 PRO 93 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.01 2dmdA19 PRO 93 HG3 -0.00 0.04 0.06 -0.04 2.03 2.10 2dmdA19 PRO 93 HD2 -0.00 0.15 0.21 -0.04 3.68 4.00 2dmdA19 PRO 93 HD3 -0.00 0.14 0.18 -0.04 3.65 3.92 2dmdA19 SER 94 H -0.00 0.11 -0.84 -0.55 8.46 7.18 2dmdA19 SER 94 HA -0.00 0.12 0.78 -0.75 4.49 4.64 2dmdA19 SER 94 HB2 -0.00 0.03 -0.08 -0.04 3.95 3.86 2dmdA19 SER 94 HB3 -0.00 -0.09 -0.06 -0.04 3.93 3.73 2dmdA19 SER 95 H -0.00 0.14 0.06 -0.55 8.46 8.12 2dmdA19 SER 95 HA -0.00 0.13 0.37 -0.75 4.49 4.24 2dmdA19 SER 95 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.95 2dmdA19 SER 95 HB3 -0.00 0.05 0.01 -0.04 3.93 3.94 2dmdA19 GLY 96 H -0.00 0.02 -0.14 -0.55 8.43 7.76 2dmdA19 GLY 96 HA2 -0.01 0.26 0.47 -0.51 4.01 4.22 2dmdA19 GLY 96 HA3 -0.00 0.05 0.10 -0.51 4.01 3.65