============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 16 0.840 -2.064 7.513 -4.616 -99.200 -91.000 TYR 20 0.840 4.313 -7.245 2.412 -99.200 -91.000 PHE 51 1.000 -6.189 16.651 11.454 -99.200 -91.000 HIS 57 0.900 -8.825 8.778 4.533 -99.200 -91.000 TRP 58 1.040 -3.905 2.728 6.888 -99.200 -91.000 TRP6 58 1.020 -1.761 2.533 5.924 -99.200 -91.000 TYR 59 0.840 -9.647 4.082 0.702 -99.200 -91.000 HIS 60 0.900 -10.080 -4.349 2.858 -99.200 -91.000 PHE 61 1.000 -3.603 -5.837 -4.810 -99.200 -91.000 PHE 64 1.000 -4.982 2.833 -4.085 -99.200 -91.000 TRP 65 1.040 -6.250 -1.414 -7.225 -99.200 -91.000 TRP6 65 1.020 -4.695 0.157 -8.049 -99.200 -91.000 HIS 69 0.900 -8.395 7.860 -5.516 -99.200 -91.000 HIS 73 0.900 4.448 6.465 -13.465 -99.200 -91.000 PHE 81 1.000 5.891 -1.690 -7.230 -99.200 -91.000 TRP 86 1.040 10.304 -10.339 -9.455 -99.200 -91.000 TRP6 86 1.020 8.685 -11.584 -10.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmjA9 GLY 1 HA2 0.01 -0.04 0.18 -0.51 4.01 3.65 2dmjA9 GLY 1 HA3 0.02 -0.07 0.22 -0.51 4.01 3.67 2dmjA9 SER 2 H 0.02 0.26 0.12 -0.55 8.46 8.32 2dmjA9 SER 2 HA 0.01 0.06 0.53 -0.75 4.49 4.34 2dmjA9 SER 2 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 2dmjA9 SER 2 HB3 0.00 0.07 -0.28 -0.04 3.93 3.69 2dmjA9 SER 3 H 0.01 0.09 0.12 -0.55 8.46 8.13 2dmjA9 SER 3 HA 0.01 -0.03 0.41 -0.75 4.49 4.13 2dmjA9 SER 3 HB2 0.01 0.00 0.15 -0.04 3.95 4.06 2dmjA9 SER 3 HB3 -0.01 -0.00 0.17 -0.04 3.93 4.05 2dmjA9 GLY 4 H -0.01 0.03 0.23 -0.55 8.43 8.14 2dmjA9 GLY 4 HA2 -0.06 -0.06 0.41 -0.51 4.01 3.79 2dmjA9 GLY 4 HA3 -0.05 0.17 0.70 -0.51 4.01 4.32 2dmjA9 SER 5 H -0.05 0.08 0.17 -0.55 8.46 8.12 2dmjA9 SER 5 HA -0.01 0.12 0.64 -0.75 4.49 4.49 2dmjA9 SER 5 HB2 -0.01 0.16 0.02 -0.04 3.95 4.08 2dmjA9 SER 5 HB3 -0.02 -0.00 0.12 -0.04 3.93 3.99 2dmjA9 SER 6 H -0.01 0.19 0.12 -0.55 8.46 8.22 2dmjA9 SER 6 HA -0.01 0.19 0.57 -0.75 4.49 4.48 2dmjA9 SER 6 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.05 2dmjA9 SER 6 HB3 -0.00 -0.01 0.21 -0.04 3.93 4.09 2dmjA9 GLY 7 H -0.01 0.30 -0.85 -0.55 8.43 7.32 2dmjA9 GLY 7 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 2dmjA9 GLY 7 HA3 -0.01 0.13 0.63 -0.51 4.01 4.26 2dmjA9 MET 8 H -0.00 0.35 -0.33 -0.55 8.47 7.93 2dmjA9 MET 8 HA -0.00 0.05 0.38 -0.75 4.52 4.19 2dmjA9 MET 8 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 2dmjA9 MET 8 HB3 0.00 -0.01 -0.12 -0.04 2.03 1.86 2dmjA9 MET 8 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 2dmjA9 MET 8 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 2dmjA9 MET 8 HE3 -0.00 0.01 0.05 -0.04 2.10 2.12 2dmjA9 ALA 9 H -0.00 0.15 0.10 -0.55 8.40 8.10 2dmjA9 ALA 9 HA -0.00 0.14 0.89 -0.75 4.34 4.61 2dmjA9 ALA 9 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 2dmjA9 GLU 10 H -0.00 0.17 0.03 -0.55 8.60 8.25 2dmjA9 GLU 10 HA 0.00 -0.09 0.32 -0.75 4.29 3.77 2dmjA9 GLU 10 HB2 -0.00 0.11 0.12 -0.04 2.09 2.27 2dmjA9 GLU 10 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 2dmjA9 GLU 10 HG2 0.00 0.00 0.09 -0.04 2.34 2.40 2dmjA9 GLU 10 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2dmjA9 SER 11 H 0.00 0.01 0.22 -0.55 8.46 8.14 2dmjA9 SER 11 HA -0.00 0.10 0.40 -0.75 4.49 4.24 2dmjA9 SER 11 HB2 -0.00 0.00 0.06 -0.04 3.95 3.97 2dmjA9 SER 11 HB3 0.00 0.01 0.17 -0.04 3.93 4.07 2dmjA9 SER 12 H 0.00 -0.08 -0.24 -0.55 8.46 7.59 2dmjA9 SER 12 HA -0.00 0.01 0.37 -0.75 4.49 4.12 2dmjA9 SER 12 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 2dmjA9 SER 12 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 2dmjA9 ASP 13 H -0.01 0.07 0.10 -0.55 8.40 8.02 2dmjA9 ASP 13 HA -0.03 0.27 0.78 -0.75 4.63 4.90 2dmjA9 ASP 13 HB2 -0.02 -0.06 0.16 -0.04 2.71 2.75 2dmjA9 ASP 13 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 2dmjA9 LYS 14 H -0.02 0.07 -0.13 -0.55 8.42 7.79 2dmjA9 LYS 14 HA -0.02 0.07 0.64 -0.75 4.32 4.26 2dmjA9 LYS 14 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 2dmjA9 LYS 14 HB3 0.02 0.10 0.19 -0.04 1.79 2.07 2dmjA9 LYS 14 HG2 0.00 -0.17 0.06 -0.04 1.46 1.31 2dmjA9 LYS 14 HG3 0.02 -0.08 0.08 -0.04 1.46 1.44 2dmjA9 LYS 14 HD2 0.03 0.03 -0.07 -0.04 1.69 1.64 2dmjA9 LYS 14 HD3 0.01 0.06 0.09 -0.04 1.68 1.80 2dmjA9 LYS 14 HE2 0.01 -0.10 0.02 -0.04 2.99 2.88 2dmjA9 LYS 14 HE3 0.00 0.20 0.03 -0.04 2.99 3.18 2dmjA9 LEU 15 H -0.07 0.16 0.28 -0.55 8.37 8.20 2dmjA9 LEU 15 HA -0.22 0.09 0.43 -0.75 4.35 3.90 2dmjA9 LEU 15 HB2 -0.29 -0.03 0.21 -0.04 1.64 1.48 2dmjA9 LEU 15 HB3 -0.76 -0.01 0.06 -0.04 1.64 0.88 2dmjA9 LEU 15 HG -0.16 0.04 0.09 -0.04 1.64 1.57 2dmjA9 LEU 15 HD13 -0.06 -0.00 0.13 -0.04 0.93 0.96 2dmjA9 LEU 15 HD23 -0.15 -0.00 0.05 -0.04 0.89 0.75 2dmjA9 TYR 16 H -0.01 0.09 0.01 -0.55 8.29 7.83 2dmjA9 TYR 16 HA -0.10 0.40 0.89 -0.75 4.56 5.00 2dmjA9 TYR 16 HB2 0.01 -0.12 0.04 -0.04 3.06 2.95 2dmjA9 TYR 16 HB3 -0.14 -0.01 0.17 -0.04 2.98 2.96 2dmjA9 TYR 16 HD2 0.05 0.11 0.00 -0.04 7.15 7.27 2dmjA9 TYR 16 HE2 0.22 0.00 -0.04 -0.04 6.85 6.99 2dmjA9 ARG 17 H -0.01 0.20 0.13 -0.55 8.46 8.22 2dmjA9 ARG 17 HA 0.06 0.11 0.56 -0.75 4.34 4.31 2dmjA9 ARG 17 HB2 -0.02 0.14 -0.39 -0.04 1.90 1.58 2dmjA9 ARG 17 HB3 -0.02 -0.04 -0.05 -0.04 1.80 1.64 2dmjA9 ARG 17 HG2 0.11 0.02 -0.37 -0.04 1.67 1.39 2dmjA9 ARG 17 HG3 0.05 -0.07 -0.15 -0.04 1.67 1.45 2dmjA9 ARG 17 HD2 0.02 0.05 -0.14 -0.04 3.22 3.11 2dmjA9 ARG 17 HD3 0.14 -0.01 -0.16 -0.04 3.22 3.15 2dmjA9 VAL 18 H 0.07 0.71 0.19 -0.55 8.24 8.66 2dmjA9 VAL 18 HA 0.06 0.29 1.03 -0.75 4.13 4.76 2dmjA9 VAL 18 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 2dmjA9 VAL 18 HG13 0.11 0.03 -0.04 -0.04 0.97 1.03 2dmjA9 VAL 18 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 2dmjA9 GLU 19 H 0.01 0.53 0.29 -0.55 8.60 8.88 2dmjA9 GLU 19 HA -0.33 0.04 0.38 -0.75 4.29 3.63 2dmjA9 GLU 19 HB2 -0.12 -0.03 0.04 -0.04 2.09 1.93 2dmjA9 GLU 19 HB3 -0.03 0.14 -0.34 -0.04 1.99 1.72 2dmjA9 GLU 19 HG2 0.03 -0.01 -0.27 -0.04 2.34 2.04 2dmjA9 GLU 19 HG3 -0.08 0.04 -0.45 -0.04 2.34 1.80 2dmjA9 TYR 20 H -0.44 0.14 0.04 -0.55 8.29 7.48 2dmjA9 TYR 20 HA -0.06 0.27 0.45 -0.75 4.56 4.47 2dmjA9 TYR 20 HB2 -0.05 0.02 0.08 -0.04 3.06 3.07 2dmjA9 TYR 20 HB3 -0.05 0.01 -0.13 -0.04 2.98 2.76 2dmjA9 TYR 20 HD2 -0.04 0.03 -0.17 -0.04 7.15 6.93 2dmjA9 TYR 20 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 2dmjA9 ALA 21 H -0.02 0.64 0.36 -0.55 8.40 8.83 2dmjA9 ALA 21 HA -0.32 -0.01 0.31 -0.75 4.34 3.56 2dmjA9 ALA 21 HB3 -0.16 -0.01 0.08 -0.04 1.41 1.28 2dmjA9 LYS 22 H -0.23 0.10 0.16 -0.55 8.42 7.89 2dmjA9 LYS 22 HA -0.05 0.10 0.47 -0.75 4.32 4.08 2dmjA9 LYS 22 HB2 -0.10 0.01 0.15 -0.04 1.87 1.88 2dmjA9 LYS 22 HB3 -0.10 -0.02 0.06 -0.04 1.79 1.68 2dmjA9 LYS 22 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.34 2dmjA9 LYS 22 HG3 -0.03 0.00 0.09 -0.04 1.46 1.48 2dmjA9 LYS 22 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 2dmjA9 LYS 22 HD3 -0.01 0.02 0.00 -0.04 1.68 1.64 2dmjA9 LYS 22 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2dmjA9 LYS 22 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2dmjA9 SER 23 H -0.17 0.13 -0.05 -0.55 8.46 7.83 2dmjA9 SER 23 HA -0.07 0.20 0.72 -0.75 4.49 4.59 2dmjA9 SER 23 HB2 -0.05 -0.00 0.04 -0.04 3.95 3.89 2dmjA9 SER 23 HB3 -0.06 0.10 -0.19 -0.04 3.93 3.74 2dmjA9 GLY 24 H -0.05 0.18 0.04 -0.55 8.43 8.05 2dmjA9 GLY 24 HA2 -0.08 0.34 0.38 -0.51 4.01 4.15 2dmjA9 GLY 24 HA3 -0.04 -0.01 0.37 -0.51 4.01 3.82 2dmjA9 ARG 25 H -0.11 0.42 -0.88 -0.55 8.46 7.33 2dmjA9 ARG 25 HA -0.04 0.22 0.80 -0.75 4.34 4.56 2dmjA9 ARG 25 HB2 -0.07 -0.01 -0.01 -0.04 1.90 1.77 2dmjA9 ARG 25 HB3 -0.03 0.02 0.14 -0.04 1.80 1.89 2dmjA9 ARG 25 HG2 -0.03 0.08 -0.13 -0.04 1.67 1.55 2dmjA9 ARG 25 HG3 -0.04 -0.12 -0.28 -0.04 1.67 1.20 2dmjA9 ARG 25 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.11 2dmjA9 ARG 25 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2dmjA9 ALA 26 H -0.10 0.27 -0.29 -0.55 8.40 7.73 2dmjA9 ALA 26 HA -0.04 0.19 0.94 -0.75 4.34 4.68 2dmjA9 ALA 26 HB3 -0.36 0.01 -0.03 -0.04 1.41 0.99 2dmjA9 SER 27 H 0.01 0.22 0.12 -0.55 8.46 8.26 2dmjA9 SER 27 HA -0.04 0.18 0.94 -0.75 4.49 4.82 2dmjA9 SER 27 HB2 -0.03 0.07 -0.04 -0.04 3.95 3.90 2dmjA9 SER 27 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.85 2dmjA9 CYS 28 H -0.05 0.57 0.33 -0.55 8.50 8.81 2dmjA9 CYS 28 HA -0.22 0.35 0.62 -0.75 4.58 4.57 2dmjA9 CYS 28 HB2 -0.27 0.09 0.12 -0.04 2.97 2.87 2dmjA9 CYS 28 HB3 0.07 -0.20 0.24 -0.04 2.97 3.04 2dmjA9 LYS 29 H -0.51 0.34 0.22 -0.55 8.42 7.92 2dmjA9 LYS 29 HA -0.05 0.20 0.74 -0.75 4.32 4.46 2dmjA9 LYS 29 HB2 -0.35 0.01 0.11 -0.04 1.87 1.59 2dmjA9 LYS 29 HB3 -0.00 0.05 0.19 -0.04 1.79 1.98 2dmjA9 LYS 29 HG2 -0.44 0.09 0.03 -0.04 1.46 1.10 2dmjA9 LYS 29 HG3 -0.75 0.00 0.04 -0.04 1.46 0.71 2dmjA9 LYS 29 HD2 -0.13 0.00 0.01 -0.04 1.69 1.53 2dmjA9 LYS 29 HD3 -0.16 0.03 -0.17 -0.04 1.68 1.34 2dmjA9 LYS 29 HE2 -0.33 0.02 0.01 -0.04 2.99 2.65 2dmjA9 LYS 29 HE3 -0.36 -0.00 -0.01 -0.04 2.99 2.58 2dmjA9 LYS 30 H 0.12 -0.18 -0.49 -0.55 8.42 7.32 2dmjA9 LYS 30 HA 0.18 0.34 0.87 -0.75 4.32 4.95 2dmjA9 LYS 30 HB2 0.32 0.12 -0.14 -0.04 1.87 2.14 2dmjA9 LYS 30 HB3 0.30 -0.23 0.06 -0.04 1.79 1.87 2dmjA9 LYS 30 HG2 0.14 -0.14 -0.02 -0.04 1.46 1.40 2dmjA9 LYS 30 HG3 0.12 0.06 -0.36 -0.04 1.46 1.24 2dmjA9 LYS 30 HD2 0.07 0.09 0.03 -0.04 1.69 1.85 2dmjA9 LYS 30 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2dmjA9 LYS 30 HE2 0.03 0.13 -0.14 -0.04 2.99 2.98 2dmjA9 LYS 30 HE3 0.06 -0.05 -0.09 -0.04 2.99 2.87 2dmjA9 CYS 31 H 0.16 -0.11 0.10 -0.55 8.50 8.10 2dmjA9 CYS 31 HA 0.08 0.32 0.82 -0.75 4.58 5.04 2dmjA9 CYS 31 HB2 0.07 0.10 0.08 -0.04 2.97 3.18 2dmjA9 CYS 31 HB3 0.11 -0.01 0.01 -0.04 2.97 3.04 2dmjA9 SER 32 H 0.08 -0.13 -0.09 -0.55 8.46 7.77 2dmjA9 SER 32 HA 0.03 0.22 0.36 -0.75 4.49 4.34 2dmjA9 SER 32 HB2 0.04 -0.01 -0.25 -0.04 3.95 3.68 2dmjA9 SER 32 HB3 0.03 0.17 0.18 -0.04 3.93 4.27 2dmjA9 GLU 33 H 0.09 -0.07 0.04 -0.55 8.60 8.11 2dmjA9 GLU 33 HA 0.05 0.29 0.89 -0.75 4.29 4.76 2dmjA9 GLU 33 HB2 0.23 -0.13 -0.08 -0.04 2.09 2.06 2dmjA9 GLU 33 HB3 0.09 0.02 0.07 -0.04 1.99 2.13 2dmjA9 GLU 33 HG2 0.07 0.15 -0.68 -0.04 2.34 1.84 2dmjA9 GLU 33 HG3 0.05 -0.05 -0.11 -0.04 2.34 2.19 2dmjA9 SER 34 H 0.06 0.18 0.12 -0.55 8.46 8.28 2dmjA9 SER 34 HA 0.01 0.15 0.82 -0.75 4.49 4.71 2dmjA9 SER 34 HB2 0.00 0.12 -0.01 -0.04 3.95 4.03 2dmjA9 SER 34 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 2dmjA9 ILE 35 H -0.04 0.64 0.34 -0.55 8.25 8.63 2dmjA9 ILE 35 HA 0.19 0.00 0.45 -0.75 4.18 4.07 2dmjA9 ILE 35 HB -0.15 0.02 0.13 -0.04 1.89 1.85 2dmjA9 ILE 35 HG12 -0.80 -0.12 -0.09 -0.04 1.49 0.44 2dmjA9 ILE 35 HG13 -0.28 -0.02 -0.01 -0.04 1.21 0.85 2dmjA9 ILE 35 HG23 -0.10 0.02 -0.13 -0.04 0.93 0.68 2dmjA9 ILE 35 HD13 -0.17 -0.03 -0.40 -0.04 0.88 0.25 2dmjA9 PRO 36 HA 0.00 0.06 0.40 -0.51 4.44 4.39 2dmjA9 PRO 36 HB2 0.01 0.14 -0.06 -0.04 2.28 2.34 2dmjA9 PRO 36 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2dmjA9 PRO 36 HG2 0.07 -0.03 -0.04 -0.04 2.03 1.99 2dmjA9 PRO 36 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 2dmjA9 PRO 36 HD2 0.22 -0.03 0.19 -0.04 3.68 4.01 2dmjA9 PRO 36 HD3 0.18 0.24 0.25 -0.04 3.65 4.28 2dmjA9 LYS 37 H -0.02 0.10 0.09 -0.55 8.42 8.04 2dmjA9 LYS 37 HA -0.06 0.14 0.36 -0.75 4.32 4.00 2dmjA9 LYS 37 HB2 -0.05 -0.20 -0.04 -0.04 1.87 1.54 2dmjA9 LYS 37 HB3 -0.03 -0.00 0.05 -0.04 1.79 1.77 2dmjA9 LYS 37 HG2 -0.04 0.07 -0.20 -0.04 1.46 1.26 2dmjA9 LYS 37 HG3 -0.05 0.18 -0.24 -0.04 1.46 1.30 2dmjA9 LYS 37 HD2 -0.03 0.12 0.07 -0.04 1.69 1.81 2dmjA9 LYS 37 HD3 -0.03 -0.12 0.05 -0.04 1.68 1.53 2dmjA9 LYS 37 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 2dmjA9 LYS 37 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 2dmjA9 ASP 38 H -0.04 0.76 0.08 -0.55 8.40 8.65 2dmjA9 ASP 38 HA -0.02 0.05 0.20 -0.75 4.63 4.10 2dmjA9 ASP 38 HB2 -0.05 -0.00 -0.11 -0.04 2.71 2.51 2dmjA9 ASP 38 HB3 -0.05 0.22 0.07 -0.04 2.70 2.90 2dmjA9 SER 39 H 0.00 0.14 -0.11 -0.55 8.46 7.95 2dmjA9 SER 39 HA 0.01 0.20 0.83 -0.75 4.49 4.78 2dmjA9 SER 39 HB2 0.06 -0.05 0.00 -0.04 3.95 3.91 2dmjA9 SER 39 HB3 0.02 0.10 -0.40 -0.04 3.93 3.61 2dmjA9 LEU 40 H 0.04 0.16 0.10 -0.55 8.37 8.12 2dmjA9 LEU 40 HA 0.09 0.11 0.53 -0.75 4.35 4.33 2dmjA9 LEU 40 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.62 2dmjA9 LEU 40 HB3 -0.20 -0.03 0.17 -0.04 1.64 1.54 2dmjA9 LEU 40 HG -0.02 0.05 -0.24 -0.04 1.64 1.39 2dmjA9 LEU 40 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 2dmjA9 LEU 40 HD23 -0.68 -0.00 -0.06 -0.04 0.89 0.11 2dmjA9 ARG 41 H 0.05 0.42 0.32 -0.55 8.46 8.69 2dmjA9 ARG 41 HA 0.17 0.07 0.85 -0.75 4.34 4.68 2dmjA9 ARG 41 HB2 0.09 -0.00 -0.01 -0.04 1.90 1.94 2dmjA9 ARG 41 HB3 0.03 -0.04 -0.23 -0.04 1.80 1.51 2dmjA9 ARG 41 HG2 -0.08 0.13 0.12 -0.04 1.67 1.80 2dmjA9 ARG 41 HG3 0.15 0.08 -0.27 -0.04 1.67 1.59 2dmjA9 ARG 41 HD2 -0.16 -0.03 -0.10 -0.04 3.22 2.88 2dmjA9 ARG 41 HD3 -0.28 -0.01 -0.06 -0.04 3.22 2.83 2dmjA9 MET 42 H 0.07 0.50 0.24 -0.55 8.47 8.73 2dmjA9 MET 42 HA -0.08 0.18 0.93 -0.75 4.52 4.80 2dmjA9 MET 42 HB2 -0.71 0.05 0.03 -0.04 2.15 1.48 2dmjA9 MET 42 HB3 -1.41 0.06 0.03 -0.04 2.03 0.67 2dmjA9 MET 42 HG2 -0.12 -0.04 -0.25 -0.04 2.63 2.18 2dmjA9 MET 42 HG3 -0.58 0.08 -0.10 -0.04 2.56 1.92 2dmjA9 MET 42 HE3 0.15 0.01 -0.05 -0.04 2.10 2.17 2dmjA9 ALA 43 H -0.24 0.04 0.15 -0.55 8.40 7.80 2dmjA9 ALA 43 HA -0.29 0.39 0.92 -0.75 4.34 4.60 2dmjA9 ALA 43 HB3 -0.60 -0.03 -0.04 -0.04 1.41 0.70 2dmjA9 ILE 44 H -0.23 0.24 0.31 -0.55 8.25 8.02 2dmjA9 ILE 44 HA -0.10 0.24 0.96 -0.75 4.18 4.52 2dmjA9 ILE 44 HB 0.10 -0.05 0.09 -0.04 1.89 2.00 2dmjA9 ILE 44 HG12 0.56 0.06 -0.10 -0.04 1.49 1.97 2dmjA9 ILE 44 HG13 0.19 -0.12 -0.58 -0.04 1.21 0.66 2dmjA9 ILE 44 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.67 2dmjA9 ILE 44 HD13 -0.08 0.00 -0.10 -0.04 0.88 0.66 2dmjA9 MET 45 H -0.26 0.35 0.20 -0.55 8.47 8.21 2dmjA9 MET 45 HA -0.18 0.08 0.74 -0.75 4.52 4.41 2dmjA9 MET 45 HB2 -0.20 -0.02 0.27 -0.04 2.15 2.17 2dmjA9 MET 45 HB3 -0.13 -0.02 0.00 -0.04 2.03 1.84 2dmjA9 MET 45 HG2 -0.17 -0.07 -0.15 -0.04 2.63 2.20 2dmjA9 MET 45 HG3 -0.13 0.15 -0.02 -0.04 2.56 2.51 2dmjA9 MET 45 HE3 -0.12 -0.00 -0.26 -0.04 2.10 1.68 2dmjA9 VAL 46 H -0.23 0.38 0.23 -0.55 8.24 8.06 2dmjA9 VAL 46 HA -0.14 0.21 0.92 -0.75 4.13 4.36 2dmjA9 VAL 46 HB -0.22 0.00 0.10 -0.04 2.12 1.97 2dmjA9 VAL 46 HG13 -0.18 0.00 -0.17 -0.04 0.97 0.59 2dmjA9 VAL 46 HG23 -0.75 0.00 -0.04 -0.04 0.95 0.12 2dmjA9 GLN 47 H -0.12 0.15 0.16 -0.55 8.47 8.11 2dmjA9 GLN 47 HA -0.13 0.27 1.02 -0.75 4.36 4.77 2dmjA9 GLN 47 HB2 -0.08 -0.04 0.04 -0.04 2.15 2.03 2dmjA9 GLN 47 HB3 -0.09 -0.05 0.12 -0.04 2.02 1.95 2dmjA9 GLN 47 HG2 -0.11 0.31 0.10 -0.04 2.40 2.66 2dmjA9 GLN 47 HG3 -0.07 -0.09 -0.04 -0.04 2.39 2.16 2dmjA9 GLN 47 HE21 -0.08 -0.14 -0.02 -0.04 6.97 6.69 2dmjA9 GLN 47 HE22 -0.10 -0.05 -0.15 -0.04 7.69 7.35 2dmjA9 SER 48 H -0.30 0.46 0.23 -0.55 8.46 8.29 2dmjA9 SER 48 HA -0.22 0.12 0.57 -0.75 4.49 4.21 2dmjA9 SER 48 HB2 -0.52 0.00 -0.02 -0.04 3.95 3.38 2dmjA9 SER 48 HB3 -1.59 -0.02 0.08 -0.04 3.93 2.36 2dmjA9 PRO 49 HA -0.10 0.12 0.36 -0.51 4.44 4.32 2dmjA9 PRO 49 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 2dmjA9 PRO 49 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2dmjA9 PRO 49 HG2 -0.05 -0.01 0.04 -0.04 2.03 1.97 2dmjA9 PRO 49 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 2dmjA9 PRO 49 HD2 -0.12 0.01 0.25 -0.04 3.68 3.77 2dmjA9 PRO 49 HD3 -0.09 0.28 0.28 -0.04 3.65 4.08 2dmjA9 MET 50 H -0.22 -0.02 -0.37 -0.55 8.47 7.32 2dmjA9 MET 50 HA -0.00 0.13 0.55 -0.75 4.52 4.44 2dmjA9 MET 50 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.09 2dmjA9 MET 50 HB3 0.19 0.01 -0.06 -0.04 2.03 2.13 2dmjA9 MET 50 HG2 0.00 -0.02 -0.02 -0.04 2.63 2.55 2dmjA9 MET 50 HG3 0.08 -0.00 -0.00 -0.04 2.56 2.59 2dmjA9 MET 50 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.10 2dmjA9 PHE 51 H -0.62 0.03 -0.05 -0.55 8.34 7.14 2dmjA9 PHE 51 HA -0.00 0.25 0.88 -0.75 4.62 4.99 2dmjA9 PHE 51 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.12 2dmjA9 PHE 51 HB3 -0.00 0.05 -0.07 -0.04 3.06 3.00 2dmjA9 PHE 51 HD2 -0.01 0.02 -0.17 -0.04 7.28 7.09 2dmjA9 PHE 51 HE2 -0.01 -0.00 -0.08 -0.04 7.38 7.25 2dmjA9 PHE 51 HZ -0.00 0.06 -0.13 -0.04 7.32 7.21 2dmjA9 ASP 52 H 0.17 0.13 0.07 -0.55 8.40 8.23 2dmjA9 ASP 52 HA -0.00 0.21 0.52 -0.75 4.63 4.60 2dmjA9 ASP 52 HB2 0.07 -0.04 0.17 -0.04 2.71 2.87 2dmjA9 ASP 52 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 2dmjA9 GLY 53 H -0.01 0.47 -0.72 -0.55 8.43 7.63 2dmjA9 GLY 53 HA2 0.12 0.24 0.87 -0.51 4.01 4.73 2dmjA9 GLY 53 HA3 0.48 -0.04 0.27 -0.51 4.01 4.21 2dmjA9 LYS 54 H 0.18 0.19 0.20 -0.55 8.42 8.43 2dmjA9 LYS 54 HA -0.08 0.16 1.18 -0.75 4.32 4.83 2dmjA9 LYS 54 HB2 -0.01 -0.08 0.03 -0.04 1.87 1.77 2dmjA9 LYS 54 HB3 -0.07 0.03 -0.02 -0.04 1.79 1.69 2dmjA9 LYS 54 HG2 -0.08 0.05 -0.37 -0.04 1.46 1.03 2dmjA9 LYS 54 HG3 -0.03 -0.08 -0.36 -0.04 1.46 0.95 2dmjA9 LYS 54 HD2 -0.06 -0.03 -0.16 -0.04 1.69 1.40 2dmjA9 LYS 54 HD3 -0.09 0.03 -0.44 -0.04 1.68 1.13 2dmjA9 LYS 54 HE2 -0.04 -0.02 -0.15 -0.04 2.99 2.74 2dmjA9 LYS 54 HE3 -0.06 0.00 -0.11 -0.04 2.99 2.78 2dmjA9 VAL 55 H -0.09 0.42 0.22 -0.55 8.24 8.24 2dmjA9 VAL 55 HA 0.05 0.20 0.99 -0.75 4.13 4.62 2dmjA9 VAL 55 HB 0.10 0.08 0.01 -0.04 2.12 2.27 2dmjA9 VAL 55 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.99 2dmjA9 VAL 55 HG23 0.08 -0.01 -0.07 -0.04 0.95 0.91 2dmjA9 PRO 56 HA -0.29 0.17 0.49 -0.51 4.44 4.29 2dmjA9 PRO 56 HB2 -0.84 -0.01 -0.04 -0.04 2.28 1.34 2dmjA9 PRO 56 HB3 -0.33 0.05 0.03 -0.04 2.02 1.73 2dmjA9 PRO 56 HG2 -0.06 0.00 0.15 -0.04 2.03 2.08 2dmjA9 PRO 56 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 2dmjA9 PRO 56 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 2dmjA9 PRO 56 HD3 -0.03 0.18 0.18 -0.04 3.65 3.93 2dmjA9 HIS 57 H -0.23 0.54 0.42 -0.55 8.41 8.59 2dmjA9 HIS 57 HA -0.32 0.15 0.95 -0.75 4.63 4.66 2dmjA9 HIS 57 HB2 -0.04 0.05 0.24 -0.04 3.26 3.48 2dmjA9 HIS 57 HB3 -0.11 -0.03 -0.01 -0.04 3.20 3.00 2dmjA9 HIS 57 HD2 0.14 -0.01 -0.02 -0.04 6.97 7.05 2dmjA9 HIS 57 HE1 -0.05 -0.04 -0.08 -0.04 7.75 7.53 2dmjA9 TRP 58 H -0.25 0.22 0.16 -0.55 7.97 7.56 2dmjA9 TRP 58 HA -0.12 0.40 0.84 -0.75 4.62 4.99 2dmjA9 TRP 58 HB2 -0.20 -0.03 0.02 -0.04 3.23 2.97 2dmjA9 TRP 58 HB3 -0.15 -0.02 -0.04 -0.04 3.23 2.98 2dmjA9 TRP 58 HD1 -0.10 -0.01 0.06 -0.04 7.22 7.12 2dmjA9 TRP 58 HE1 -0.04 0.04 -0.03 -0.04 10.20 10.13 2dmjA9 TRP 58 HE3 -0.08 0.20 -0.18 -0.04 7.59 7.49 2dmjA9 TRP 58 HZ2 -0.02 0.02 -0.08 -0.04 7.44 7.31 2dmjA9 TRP 58 HZ3 -0.06 0.12 -0.22 -0.04 7.13 6.94 2dmjA9 TRP 58 HH2 -0.03 -0.01 -0.15 -0.04 7.19 6.96 2dmjA9 TYR 59 H 0.17 0.64 0.25 -0.55 8.29 8.80 2dmjA9 TYR 59 HA 0.02 -0.00 0.90 -0.75 4.56 4.73 2dmjA9 TYR 59 HB2 0.08 0.08 -0.03 -0.04 3.06 3.14 2dmjA9 TYR 59 HB3 0.12 -0.09 -0.11 -0.04 2.98 2.86 2dmjA9 TYR 59 HD2 0.05 -0.04 -0.22 -0.04 7.15 6.89 2dmjA9 TYR 59 HE2 0.06 0.11 -0.38 -0.04 6.85 6.59 2dmjA9 HIS 60 H 0.12 0.07 0.14 -0.55 8.41 8.20 2dmjA9 HIS 60 HA 0.15 0.16 0.42 -0.75 4.63 4.61 2dmjA9 HIS 60 HB2 0.15 -0.11 0.20 -0.04 3.26 3.46 2dmjA9 HIS 60 HB3 0.16 -0.01 0.11 -0.04 3.20 3.42 2dmjA9 HIS 60 HD2 0.08 0.06 0.05 -0.04 6.97 7.11 2dmjA9 HIS 60 HE1 0.04 -0.01 -0.18 -0.04 7.75 7.56 2dmjA9 PHE 61 H 0.41 0.29 0.28 -0.55 8.34 8.76 2dmjA9 PHE 61 HA 0.16 0.07 0.30 -0.75 4.62 4.40 2dmjA9 PHE 61 HB2 0.17 0.32 0.19 -0.04 3.15 3.79 2dmjA9 PHE 61 HB3 0.19 -0.08 0.08 -0.04 3.06 3.21 2dmjA9 PHE 61 HD2 0.21 -0.02 -0.08 -0.04 7.28 7.34 2dmjA9 PHE 61 HE2 0.24 0.00 -0.08 -0.04 7.38 7.50 2dmjA9 PHE 61 HZ 0.18 0.05 -0.23 -0.04 7.32 7.28 2dmjA9 SER 62 H 0.29 -0.11 -0.54 -0.55 8.46 7.55 2dmjA9 SER 62 HA 0.26 0.27 0.69 -0.75 4.49 4.96 2dmjA9 SER 62 HB2 0.12 0.09 -0.04 -0.04 3.95 4.09 2dmjA9 SER 62 HB3 0.16 0.04 -0.01 -0.04 3.93 4.08 2dmjA9 CYS 63 H 0.23 -0.05 -0.04 -0.55 8.50 8.09 2dmjA9 CYS 63 HA 0.12 0.11 0.35 -0.75 4.58 4.40 2dmjA9 CYS 63 HB2 0.33 -0.14 0.17 -0.04 2.97 3.28 2dmjA9 CYS 63 HB3 0.28 0.05 -0.00 -0.04 2.97 3.25 2dmjA9 PHE 64 H 0.19 0.60 -0.38 -0.55 8.34 8.20 2dmjA9 PHE 64 HA -0.38 -0.03 0.20 -0.75 4.62 3.66 2dmjA9 PHE 64 HB2 -0.14 -0.06 -0.10 -0.04 3.15 2.81 2dmjA9 PHE 64 HB3 -0.66 0.13 -0.17 -0.04 3.06 2.31 2dmjA9 PHE 64 HD2 -1.05 -0.01 -0.09 -0.04 7.28 6.09 2dmjA9 PHE 64 HE2 -0.59 -0.02 -0.08 -0.04 7.38 6.66 2dmjA9 PHE 64 HZ -0.95 -0.03 -0.07 -0.04 7.32 6.22 2dmjA9 TRP 65 H -0.15 0.35 -0.69 -0.55 7.97 6.93 2dmjA9 TRP 65 HA -0.40 0.09 0.61 -0.75 4.62 4.16 2dmjA9 TRP 65 HB2 -0.13 0.03 0.13 -0.04 3.23 3.21 2dmjA9 TRP 65 HB3 -0.17 0.35 0.17 -0.04 3.23 3.54 2dmjA9 TRP 65 HD1 -0.29 -0.09 0.26 -0.04 7.22 7.07 2dmjA9 TRP 65 HE1 -0.68 -0.10 0.03 -0.04 10.20 9.41 2dmjA9 TRP 65 HE3 -0.33 0.04 -0.04 -0.04 7.59 7.22 2dmjA9 TRP 65 HZ2 0.13 -0.09 -0.03 -0.04 7.44 7.41 2dmjA9 TRP 65 HZ3 -0.18 -0.19 0.21 -0.04 7.13 6.93 2dmjA9 TRP 65 HH2 0.07 -0.08 0.02 -0.04 7.19 7.17 2dmjA9 LYS 66 H 0.07 0.29 0.05 -0.55 8.42 8.27 2dmjA9 LYS 66 HA 0.05 0.03 0.34 -0.75 4.32 3.98 2dmjA9 LYS 66 HB2 0.04 -0.01 0.22 -0.04 1.87 2.09 2dmjA9 LYS 66 HB3 0.04 0.02 -0.04 -0.04 1.79 1.76 2dmjA9 LYS 66 HG2 0.06 0.05 -0.04 -0.04 1.46 1.48 2dmjA9 LYS 66 HG3 0.09 -0.05 -0.20 -0.04 1.46 1.26 2dmjA9 LYS 66 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.62 2dmjA9 LYS 66 HD3 0.05 0.05 -0.05 -0.04 1.68 1.68 2dmjA9 LYS 66 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 2dmjA9 LYS 66 HE3 0.06 0.04 -0.10 -0.04 2.99 2.94 2dmjA9 VAL 67 H -0.10 0.38 -0.17 -0.55 8.24 7.80 2dmjA9 VAL 67 HA -0.03 0.00 0.30 -0.75 4.13 3.64 2dmjA9 VAL 67 HB -0.13 0.01 -0.09 -0.04 2.12 1.86 2dmjA9 VAL 67 HG13 -0.34 -0.04 -0.04 -0.04 0.97 0.51 2dmjA9 VAL 67 HG23 -0.47 -0.08 -0.13 -0.04 0.95 0.23 2dmjA9 GLY 68 H -0.04 0.12 -0.64 -0.55 8.43 7.32 2dmjA9 GLY 68 HA2 0.00 0.09 0.25 -0.51 4.01 3.85 2dmjA9 GLY 68 HA3 0.01 0.15 0.95 -0.51 4.01 4.61 2dmjA9 HIS 69 H -0.07 0.19 0.06 -0.55 8.41 8.05 2dmjA9 HIS 69 HA -0.11 0.17 0.95 -0.75 4.63 4.89 2dmjA9 HIS 69 HB2 -0.76 0.16 0.17 -0.04 3.26 2.78 2dmjA9 HIS 69 HB3 -0.36 -0.05 0.04 -0.04 3.20 2.78 2dmjA9 HIS 69 HD2 0.32 -0.04 -0.05 -0.04 6.97 7.15 2dmjA9 HIS 69 HE1 -0.04 0.00 -0.12 -0.04 7.75 7.55 2dmjA9 SER 70 H -0.02 0.18 -0.01 -0.55 8.46 8.07 2dmjA9 SER 70 HA 0.37 0.16 0.66 -0.75 4.49 4.92 2dmjA9 SER 70 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 2dmjA9 SER 70 HB3 -0.03 0.11 0.04 -0.04 3.93 4.02 2dmjA9 ILE 71 H 0.22 0.31 0.15 -0.55 8.25 8.38 2dmjA9 ILE 71 HA 0.07 0.11 0.83 -0.75 4.18 4.43 2dmjA9 ILE 71 HB 0.35 0.04 0.04 -0.04 1.89 2.28 2dmjA9 ILE 71 HG12 -0.11 -0.04 -0.13 -0.04 1.49 1.16 2dmjA9 ILE 71 HG13 -0.01 0.14 -0.81 -0.04 1.21 0.48 2dmjA9 ILE 71 HG23 0.12 -0.06 -0.29 -0.04 0.93 0.67 2dmjA9 ILE 71 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.62 2dmjA9 ARG 72 H -0.03 0.14 0.04 -0.55 8.46 8.07 2dmjA9 ARG 72 HA -0.11 0.17 0.40 -0.75 4.34 4.05 2dmjA9 ARG 72 HB2 -0.38 -0.07 0.16 -0.04 1.90 1.57 2dmjA9 ARG 72 HB3 -0.48 0.02 -0.01 -0.04 1.80 1.28 2dmjA9 ARG 72 HG2 -0.18 -0.00 0.01 -0.04 1.67 1.46 2dmjA9 ARG 72 HG3 -0.13 0.08 0.01 -0.04 1.67 1.58 2dmjA9 ARG 72 HD2 -0.08 0.07 -0.04 -0.04 3.22 3.13 2dmjA9 ARG 72 HD3 -0.07 -0.08 -0.01 -0.04 3.22 3.01 2dmjA9 HIS 73 H -0.01 0.07 -0.06 -0.55 8.41 7.87 2dmjA9 HIS 73 HA -0.08 0.33 0.94 -0.75 4.63 5.06 2dmjA9 HIS 73 HB2 -0.09 -0.15 0.14 -0.04 3.26 3.13 2dmjA9 HIS 73 HB3 -0.06 0.14 0.02 -0.04 3.20 3.25 2dmjA9 HIS 73 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.95 2dmjA9 HIS 73 HE1 0.01 0.06 0.04 -0.04 7.75 7.80 2dmjA9 PRO 74 HA 0.05 -0.06 0.41 -0.51 4.44 4.32 2dmjA9 PRO 74 HB2 0.18 0.04 -0.04 -0.04 2.28 2.42 2dmjA9 PRO 74 HB3 0.21 0.07 0.02 -0.04 2.02 2.28 2dmjA9 PRO 74 HG2 -0.08 0.01 -0.10 -0.04 2.03 1.82 2dmjA9 PRO 74 HG3 0.22 0.19 -0.10 -0.04 2.03 2.29 2dmjA9 PRO 74 HD2 -0.05 0.15 0.13 -0.04 3.68 3.87 2dmjA9 PRO 74 HD3 0.06 0.37 -0.38 -0.04 3.65 3.66 2dmjA9 ASP 75 H -0.45 0.09 -0.45 -0.55 8.40 7.04 2dmjA9 ASP 75 HA -1.41 0.08 0.31 -0.75 4.63 2.86 2dmjA9 ASP 75 HB2 -0.36 0.05 -0.02 -0.04 2.71 2.34 2dmjA9 ASP 75 HB3 -0.71 0.02 0.03 -0.04 2.70 1.99 2dmjA9 VAL 76 H -0.18 0.07 -0.26 -0.55 8.24 7.32 2dmjA9 VAL 76 HA -0.06 0.20 0.77 -0.75 4.13 4.29 2dmjA9 VAL 76 HB -0.12 0.03 -0.03 -0.04 2.12 1.95 2dmjA9 VAL 76 HG13 -0.10 0.00 -0.10 -0.04 0.97 0.73 2dmjA9 VAL 76 HG23 -0.35 0.00 0.04 -0.04 0.95 0.61 2dmjA9 GLU 77 H -0.08 0.31 0.11 -0.55 8.60 8.39 2dmjA9 GLU 77 HA 0.03 0.07 0.45 -0.75 4.29 4.07 2dmjA9 GLU 77 HB2 0.13 0.05 0.08 -0.04 2.09 2.31 2dmjA9 GLU 77 HB3 0.19 0.00 -0.02 -0.04 1.99 2.12 2dmjA9 GLU 77 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 2dmjA9 GLU 77 HG3 0.04 0.01 0.09 -0.04 2.34 2.44 2dmjA9 VAL 78 H 0.05 0.01 -0.05 -0.55 8.24 7.70 2dmjA9 VAL 78 HA 0.19 0.02 0.63 -0.75 4.13 4.22 2dmjA9 VAL 78 HB 0.13 0.16 0.22 -0.04 2.12 2.59 2dmjA9 VAL 78 HG13 0.10 0.02 -0.14 -0.04 0.97 0.92 2dmjA9 VAL 78 HG23 0.07 -0.02 -0.05 -0.04 0.95 0.91 2dmjA9 ASP 79 H 0.09 0.40 0.11 -0.55 8.40 8.45 2dmjA9 ASP 79 HA 0.07 0.13 0.42 -0.75 4.63 4.49 2dmjA9 ASP 79 HB2 0.04 0.10 0.20 -0.04 2.71 3.01 2dmjA9 ASP 79 HB3 0.05 -0.01 0.10 -0.04 2.70 2.80 2dmjA9 GLY 80 H 0.06 0.16 0.15 -0.55 8.43 8.26 2dmjA9 GLY 80 HA2 0.02 -0.03 0.45 -0.51 4.01 3.94 2dmjA9 GLY 80 HA3 0.03 0.47 0.62 -0.51 4.01 4.62 2dmjA9 PHE 81 H 0.20 0.49 -0.89 -0.55 8.34 7.58 2dmjA9 PHE 81 HA -0.00 -0.04 0.25 -0.75 4.62 4.07 2dmjA9 PHE 81 HB2 0.05 -0.01 -0.03 -0.04 3.15 3.11 2dmjA9 PHE 81 HB3 0.03 0.25 0.07 -0.04 3.06 3.37 2dmjA9 PHE 81 HD2 0.05 0.04 -0.37 -0.04 7.28 6.96 2dmjA9 PHE 81 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 2dmjA9 PHE 81 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 2dmjA9 SER 82 H 0.25 0.07 -0.39 -0.55 8.46 7.85 2dmjA9 SER 82 HA 0.23 0.06 0.36 -0.75 4.49 4.39 2dmjA9 SER 82 HB2 0.15 0.07 0.09 -0.04 3.95 4.21 2dmjA9 SER 82 HB3 0.08 -0.05 -0.01 -0.04 3.93 3.91 2dmjA9 GLU 83 H 0.03 0.13 -0.16 -0.55 8.60 8.05 2dmjA9 GLU 83 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 2dmjA9 GLU 83 HB2 -0.06 0.17 0.22 -0.04 2.09 2.39 2dmjA9 GLU 83 HB3 -0.04 -0.07 0.01 -0.04 1.99 1.84 2dmjA9 GLU 83 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 2dmjA9 GLU 83 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 2dmjA9 LEU 84 H -0.14 0.33 -0.22 -0.55 8.37 7.79 2dmjA9 LEU 84 HA -0.12 -0.14 0.31 -0.75 4.35 3.65 2dmjA9 LEU 84 HB2 -0.38 0.26 0.05 -0.04 1.64 1.53 2dmjA9 LEU 84 HB3 -0.16 -0.21 0.03 -0.04 1.64 1.25 2dmjA9 LEU 84 HG -0.21 0.18 -0.16 -0.04 1.64 1.40 2dmjA9 LEU 84 HD13 -0.20 -0.02 -0.13 -0.04 0.93 0.54 2dmjA9 LEU 84 HD23 -0.54 -0.03 -0.14 -0.04 0.89 0.15 2dmjA9 ARG 85 H 0.16 -0.04 0.15 -0.55 8.46 8.19 2dmjA9 ARG 85 HA 0.09 0.23 0.43 -0.75 4.34 4.34 2dmjA9 ARG 85 HB2 0.10 -0.10 0.12 -0.04 1.90 1.98 2dmjA9 ARG 85 HB3 0.12 -0.16 0.20 -0.04 1.80 1.93 2dmjA9 ARG 85 HG2 0.13 0.09 0.10 -0.04 1.67 1.95 2dmjA9 ARG 85 HG3 0.06 0.00 0.08 -0.04 1.67 1.77 2dmjA9 ARG 85 HD2 0.09 0.03 0.11 -0.04 3.22 3.41 2dmjA9 ARG 85 HD3 0.06 0.06 0.05 -0.04 3.22 3.35 2dmjA9 TRP 86 H 0.26 0.14 0.17 -0.55 7.97 7.99 2dmjA9 TRP 86 HA -0.01 0.19 0.43 -0.75 4.62 4.47 2dmjA9 TRP 86 HB2 0.01 0.07 0.15 -0.04 3.23 3.42 2dmjA9 TRP 86 HB3 0.00 -0.07 0.14 -0.04 3.23 3.26 2dmjA9 TRP 86 HD1 0.02 0.04 0.02 -0.04 7.22 7.27 2dmjA9 TRP 86 HE1 0.03 0.02 -0.01 -0.04 10.20 10.21 2dmjA9 TRP 86 HE3 0.01 -0.06 -0.31 -0.04 7.59 7.19 2dmjA9 TRP 86 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.43 2dmjA9 TRP 86 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.06 2dmjA9 TRP 86 HH2 0.02 0.02 -0.02 -0.04 7.19 7.17 2dmjA9 ASP 87 H 0.35 0.08 -0.03 -0.55 8.40 8.26 2dmjA9 ASP 87 HA 0.30 0.10 0.33 -0.75 4.63 4.61 2dmjA9 ASP 87 HB2 0.20 0.01 0.12 -0.04 2.71 3.00 2dmjA9 ASP 87 HB3 0.08 -0.05 0.04 -0.04 2.70 2.74 2dmjA9 ASP 88 H 0.02 0.03 -0.29 -0.55 8.40 7.61 2dmjA9 ASP 88 HA -0.07 0.04 0.31 -0.75 4.63 4.15 2dmjA9 ASP 88 HB2 -0.11 0.11 -0.01 -0.04 2.71 2.66 2dmjA9 ASP 88 HB3 -0.08 0.03 -0.03 -0.04 2.70 2.57 2dmjA9 GLN 89 H -0.27 0.49 -0.24 -0.55 8.47 7.91 2dmjA9 GLN 89 HA -0.90 -0.02 0.28 -0.75 4.36 2.98 2dmjA9 GLN 89 HB2 -0.41 0.12 0.16 -0.04 2.15 1.97 2dmjA9 GLN 89 HB3 -0.24 -0.08 -0.04 -0.04 2.02 1.62 2dmjA9 GLN 89 HG2 -1.45 -0.03 -0.01 -0.04 2.40 0.87 2dmjA9 GLN 89 HG3 -0.39 0.36 -0.07 -0.04 2.39 2.25 2dmjA9 GLN 89 HE21 -0.10 0.47 0.05 -0.04 6.97 7.35 2dmjA9 GLN 89 HE22 0.07 -0.16 0.04 -0.04 7.69 7.60 2dmjA9 GLN 90 H -0.45 0.56 -0.25 -0.55 8.47 7.78 2dmjA9 GLN 90 HA -0.21 -0.02 0.43 -0.75 4.36 3.80 2dmjA9 GLN 90 HB2 -0.35 0.14 0.14 -0.04 2.15 2.04 2dmjA9 GLN 90 HB3 -0.29 -0.06 0.05 -0.04 2.02 1.67 2dmjA9 GLN 90 HG2 -1.65 0.30 0.06 -0.04 2.40 1.07 2dmjA9 GLN 90 HG3 -2.10 -0.07 -0.01 -0.04 2.39 0.17 2dmjA9 GLN 90 HE21 -0.38 -0.01 -0.00 -0.04 6.97 6.53 2dmjA9 GLN 90 HE22 -0.17 -0.01 -0.01 -0.04 7.69 7.46 2dmjA9 LYS 91 H -0.09 0.54 -0.04 -0.55 8.42 8.29 2dmjA9 LYS 91 HA 0.05 -0.02 0.41 -0.75 4.32 4.01 2dmjA9 LYS 91 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 2dmjA9 LYS 91 HB3 0.00 0.08 0.21 -0.04 1.79 2.04 2dmjA9 LYS 91 HG2 0.40 0.02 -0.26 -0.04 1.46 1.57 2dmjA9 LYS 91 HG3 0.15 -0.02 0.01 -0.04 1.46 1.56 2dmjA9 LYS 91 HD2 -0.26 -0.04 -0.04 -0.04 1.69 1.31 2dmjA9 LYS 91 HD3 -0.20 -0.01 -0.06 -0.04 1.68 1.36 2dmjA9 LYS 91 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2dmjA9 LYS 91 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.78 2dmjA9 VAL 92 H 0.11 0.65 -0.11 -0.55 8.24 8.34 2dmjA9 VAL 92 HA 0.44 0.01 0.39 -0.75 4.13 4.22 2dmjA9 VAL 92 HB 0.42 0.12 0.05 -0.04 2.12 2.67 2dmjA9 VAL 92 HG13 0.53 -0.02 -0.10 -0.04 0.97 1.34 2dmjA9 VAL 92 HG23 0.31 -0.02 -0.09 -0.04 0.95 1.11 2dmjA9 LYS 93 H 0.19 0.60 -0.11 -0.55 8.42 8.55 2dmjA9 LYS 93 HA 0.09 -0.01 0.39 -0.75 4.32 4.03 2dmjA9 LYS 93 HB2 0.02 0.16 0.27 -0.04 1.87 2.29 2dmjA9 LYS 93 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2dmjA9 LYS 93 HG2 0.07 -0.08 0.06 -0.04 1.46 1.46 2dmjA9 LYS 93 HG3 0.29 0.21 0.04 -0.04 1.46 1.96 2dmjA9 LYS 93 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 2dmjA9 LYS 93 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 2dmjA9 LYS 93 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2dmjA9 LYS 93 HE3 0.23 0.01 -0.11 -0.04 2.99 3.08 2dmjA9 LYS 94 H 0.01 0.47 -0.01 -0.55 8.42 8.33 2dmjA9 LYS 94 HA -0.05 0.01 0.41 -0.75 4.32 3.93 2dmjA9 LYS 94 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.77 2dmjA9 LYS 94 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 2dmjA9 LYS 94 HG2 0.02 0.20 0.20 -0.04 1.46 1.83 2dmjA9 LYS 94 HG3 0.00 -0.02 0.08 -0.04 1.46 1.49 2dmjA9 LYS 94 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 2dmjA9 LYS 94 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2dmjA9 LYS 94 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2dmjA9 LYS 94 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2dmjA9 THR 95 H -0.02 0.47 -0.13 -0.55 8.28 8.05 2dmjA9 THR 95 HA -0.27 -0.05 0.33 -0.75 4.39 3.64 2dmjA9 THR 95 HB -0.10 0.07 0.17 -0.04 4.32 4.42 2dmjA9 THR 95 HG23 -0.91 -0.03 -0.07 -0.04 1.22 0.16 2dmjA9 ALA 96 H -0.19 0.74 -0.15 -0.55 8.40 8.26 2dmjA9 ALA 96 HA -0.85 -0.10 0.44 -0.75 4.34 3.07 2dmjA9 ALA 96 HB3 -0.01 0.03 0.21 -0.04 1.41 1.60 2dmjA9 GLU 97 H -0.16 0.41 -0.07 -0.55 8.60 8.24 2dmjA9 GLU 97 HA -0.12 -0.04 0.39 -0.75 4.29 3.76 2dmjA9 GLU 97 HB2 -0.10 0.13 0.21 -0.04 2.09 2.28 2dmjA9 GLU 97 HB3 -0.09 -0.09 0.04 -0.04 1.99 1.82 2dmjA9 GLU 97 HG2 -0.08 0.21 0.16 -0.04 2.34 2.60 2dmjA9 GLU 97 HG3 -0.06 -0.11 0.05 -0.04 2.34 2.19 2dmjA9 ALA 98 H -0.21 0.47 -0.13 -0.55 8.40 7.98 2dmjA9 ALA 98 HA -0.13 -0.04 0.39 -0.75 4.34 3.80 2dmjA9 ALA 98 HB3 -0.20 -0.01 0.04 -0.04 1.41 1.20 2dmjA9 GLY 99 H -0.43 0.52 -0.25 -0.55 8.43 7.72 2dmjA9 GLY 99 HA2 -0.28 -0.03 0.39 -0.51 4.01 3.58 2dmjA9 GLY 99 HA3 -0.15 0.11 0.62 -0.51 4.01 4.08 2dmjA9 GLY 100 H -0.15 0.54 -0.33 -0.55 8.43 7.94 2dmjA9 GLY 100 HA2 -0.12 -0.07 0.24 -0.51 4.01 3.54 2dmjA9 GLY 100 HA3 -0.03 0.14 0.54 -0.51 4.01 4.15 2dmjA9 SER 101 H -0.04 0.16 0.01 -0.55 8.46 8.05 2dmjA9 SER 101 HA -0.02 0.08 0.68 -0.75 4.49 4.47 2dmjA9 SER 101 HB2 -0.02 0.09 0.07 -0.04 3.95 4.06 2dmjA9 SER 101 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 2dmjA9 GLY 102 H -0.02 -0.00 0.08 -0.55 8.43 7.95 2dmjA9 GLY 102 HA2 -0.03 0.27 0.84 -0.51 4.01 4.58 2dmjA9 GLY 102 HA3 -0.02 -0.02 0.42 -0.51 4.01 3.89 2dmjA9 PRO 103 HA -0.02 0.13 0.40 -0.51 4.44 4.44 2dmjA9 PRO 103 HB2 -0.01 0.01 0.11 -0.04 2.28 2.34 2dmjA9 PRO 103 HB3 -0.02 0.03 0.13 -0.04 2.02 2.13 2dmjA9 PRO 103 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2dmjA9 PRO 103 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 2dmjA9 PRO 103 HD2 -0.02 0.05 0.21 -0.04 3.68 3.89 2dmjA9 PRO 103 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 2dmjA9 SER 104 H -0.02 -0.04 -0.91 -0.55 8.46 6.95 2dmjA9 SER 104 HA -0.01 0.19 0.88 -0.75 4.49 4.79 2dmjA9 SER 104 HB2 -0.01 -0.01 -0.08 -0.04 3.95 3.82 2dmjA9 SER 104 HB3 -0.01 -0.10 0.04 -0.04 3.93 3.82 2dmjA9 SER 105 H -0.01 0.03 0.13 -0.55 8.46 8.07 2dmjA9 SER 105 HA -0.01 0.28 0.77 -0.75 4.49 4.78 2dmjA9 SER 105 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 2dmjA9 SER 105 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 2dmjA9 GLY 106 H -0.00 -0.03 0.03 -0.55 8.43 7.88 2dmjA9 GLY 106 HA2 0.00 0.00 0.17 -0.51 4.01 3.68 2dmjA9 GLY 106 HA3 0.00 0.14 0.17 -0.51 4.01 3.81