============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 10 0.840 -7.188 -29.859 -3.400 -99.200 -91.000 TRP 11 1.040 -3.072 -27.717 -1.507 -99.200 -91.000 TRP6 11 1.020 -1.149 -28.021 -0.101 -99.200 -91.000 PHE 14 1.000 -4.615 -20.048 12.620 -99.200 -91.000 PHE 17 1.000 -3.339 -17.210 0.727 -99.200 -91.000 HIS 19 0.900 -5.245 -8.878 3.878 -99.200 -91.000 PHE 29 1.000 5.132 -9.057 7.073 -99.200 -91.000 PHE 35 1.000 -5.601 -2.252 6.257 -99.200 -91.000 TYR 37 0.840 -1.582 -3.769 1.375 -99.200 -91.000 HIS 38 0.900 2.879 -10.918 -2.224 -99.200 -91.000 PHE 42 1.000 3.425 0.819 1.168 -99.200 -91.000 TYR 57 0.840 2.898 4.776 3.977 -99.200 -91.000 HIS 62 0.900 -10.330 2.746 4.774 -99.200 -91.000 TYR 66 0.840 -2.538 8.812 -4.791 -99.200 -91.000 HIS 71 0.900 -1.325 12.866 0.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6aA9 GLY 1 HA2 -0.02 -0.08 0.16 -0.51 4.01 3.56 1x6aA9 GLY 1 HA3 -0.01 0.01 0.12 -0.51 4.01 3.62 1x6aA9 SER 2 H -0.02 0.05 0.06 -0.55 8.46 8.01 1x6aA9 SER 2 HA -0.02 0.03 0.44 -0.75 4.49 4.19 1x6aA9 SER 2 HB2 -0.02 0.03 0.11 -0.04 3.95 4.02 1x6aA9 SER 2 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 1x6aA9 SER 3 H -0.01 0.08 0.14 -0.55 8.46 8.12 1x6aA9 SER 3 HA -0.01 0.14 0.42 -0.75 4.49 4.30 1x6aA9 SER 3 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 1x6aA9 SER 3 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.93 1x6aA9 GLY 4 H -0.01 -0.01 -0.21 -0.55 8.43 7.65 1x6aA9 GLY 4 HA2 -0.01 0.04 0.28 -0.51 4.01 3.82 1x6aA9 GLY 4 HA3 -0.01 0.11 0.49 -0.51 4.01 4.10 1x6aA9 SER 5 H -0.01 0.26 0.13 -0.55 8.46 8.30 1x6aA9 SER 5 HA -0.01 0.14 0.67 -0.75 4.49 4.53 1x6aA9 SER 5 HB2 -0.01 0.06 0.13 -0.04 3.95 4.09 1x6aA9 SER 5 HB3 -0.01 0.06 0.01 -0.04 3.93 3.96 1x6aA9 SER 6 H -0.01 0.09 0.14 -0.55 8.46 8.13 1x6aA9 SER 6 HA -0.00 0.13 0.55 -0.75 4.49 4.42 1x6aA9 SER 6 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1x6aA9 SER 6 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 1x6aA9 GLY 7 H -0.01 0.06 0.11 -0.55 8.43 8.04 1x6aA9 GLY 7 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.77 1x6aA9 GLY 7 HA3 -0.04 0.17 0.70 -0.51 4.01 4.34 1x6aA9 LYS 8 H -0.01 0.22 0.22 -0.55 8.42 8.30 1x6aA9 LYS 8 HA -0.01 0.15 0.60 -0.75 4.32 4.31 1x6aA9 LYS 8 HB2 0.00 0.13 -0.08 -0.04 1.87 1.88 1x6aA9 LYS 8 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 1x6aA9 LYS 8 HG2 0.02 0.07 0.07 -0.04 1.46 1.57 1x6aA9 LYS 8 HG3 0.02 0.01 -0.01 -0.04 1.46 1.43 1x6aA9 LYS 8 HD2 0.04 -0.04 -0.11 -0.04 1.69 1.54 1x6aA9 LYS 8 HD3 0.06 -0.05 -0.47 -0.04 1.68 1.18 1x6aA9 LYS 8 HE2 0.03 0.01 -0.06 -0.04 2.99 2.94 1x6aA9 LYS 8 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.86 1x6aA9 ASP 9 H -0.00 0.34 0.19 -0.55 8.40 8.39 1x6aA9 ASP 9 HA -0.02 0.12 0.75 -0.75 4.63 4.73 1x6aA9 ASP 9 HB2 -0.04 0.19 0.05 -0.04 2.71 2.87 1x6aA9 ASP 9 HB3 -0.24 -0.24 0.16 -0.04 2.70 2.34 1x6aA9 TYR 10 H -0.58 0.12 0.18 -0.55 8.29 7.45 1x6aA9 TYR 10 HA -0.01 0.16 0.61 -0.75 4.56 4.57 1x6aA9 TYR 10 HB2 -0.12 0.03 0.05 -0.04 3.06 2.98 1x6aA9 TYR 10 HB3 -0.03 0.03 0.09 -0.04 2.98 3.02 1x6aA9 TYR 10 HD2 -0.17 0.02 -0.01 -0.04 7.15 6.95 1x6aA9 TYR 10 HE2 0.13 0.02 0.04 -0.04 6.85 7.00 1x6aA9 TRP 11 H -0.29 -0.08 -0.04 -0.55 7.97 7.02 1x6aA9 TRP 11 HA -0.00 0.09 0.56 -0.75 4.62 4.52 1x6aA9 TRP 11 HB2 -0.26 -0.07 0.10 -0.04 3.23 2.96 1x6aA9 TRP 11 HB3 -0.05 0.05 -0.10 -0.04 3.23 3.09 1x6aA9 TRP 11 HD1 -0.50 -0.05 0.04 -0.04 7.22 6.66 1x6aA9 TRP 11 HE1 0.16 0.01 0.00 -0.04 10.20 10.33 1x6aA9 TRP 11 HE3 0.02 0.04 -0.02 -0.04 7.59 7.59 1x6aA9 TRP 11 HZ2 0.07 -0.00 -0.00 -0.04 7.44 7.46 1x6aA9 TRP 11 HZ3 0.03 0.01 0.00 -0.04 7.13 7.13 1x6aA9 TRP 11 HH2 0.04 0.00 0.00 -0.04 7.19 7.19 1x6aA9 GLY 12 H 0.21 0.33 0.22 -0.55 8.43 8.64 1x6aA9 GLY 12 HA2 0.16 0.10 0.59 -0.51 4.01 4.34 1x6aA9 GLY 12 HA3 0.11 0.08 0.24 -0.51 4.01 3.93 1x6aA9 LYS 13 H 0.16 0.39 0.20 -0.55 8.42 8.62 1x6aA9 LYS 13 HA 0.16 0.13 0.50 -0.75 4.32 4.36 1x6aA9 LYS 13 HB2 0.15 -0.00 -0.11 -0.04 1.87 1.87 1x6aA9 LYS 13 HB3 0.09 -0.11 0.02 -0.04 1.79 1.75 1x6aA9 LYS 13 HG2 0.14 -0.02 0.16 -0.04 1.46 1.71 1x6aA9 LYS 13 HG3 0.24 0.16 0.07 -0.04 1.46 1.89 1x6aA9 LYS 13 HD2 0.15 0.03 0.02 -0.04 1.69 1.85 1x6aA9 LYS 13 HD3 0.12 -0.01 -0.03 -0.04 1.68 1.72 1x6aA9 LYS 13 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1x6aA9 LYS 13 HE3 0.03 0.03 0.01 -0.04 2.99 3.03 1x6aA9 PHE 14 H 0.23 0.15 0.11 -0.55 8.34 8.29 1x6aA9 PHE 14 HA 0.03 0.17 0.54 -0.75 4.62 4.61 1x6aA9 PHE 14 HB2 0.02 -0.04 0.09 -0.04 3.15 3.18 1x6aA9 PHE 14 HB3 0.00 0.01 0.06 -0.04 3.06 3.09 1x6aA9 PHE 14 HD2 0.01 -0.01 0.03 -0.04 7.28 7.26 1x6aA9 PHE 14 HE2 0.00 -0.00 0.02 -0.04 7.38 7.36 1x6aA9 PHE 14 HZ 0.00 -0.01 0.02 -0.04 7.32 7.30 1x6aA9 GLY 15 H 0.04 -0.02 -0.37 -0.55 8.43 7.53 1x6aA9 GLY 15 HA2 -0.04 0.14 0.60 -0.51 4.01 4.20 1x6aA9 GLY 15 HA3 -0.11 -0.03 0.37 -0.51 4.01 3.72 1x6aA9 GLU 16 H -0.26 0.21 0.18 -0.55 8.60 8.19 1x6aA9 GLU 16 HA -0.05 0.18 0.62 -0.75 4.29 4.28 1x6aA9 GLU 16 HB2 -0.29 -0.03 -0.03 -0.04 2.09 1.69 1x6aA9 GLU 16 HB3 -0.32 0.05 0.07 -0.04 1.99 1.75 1x6aA9 GLU 16 HG2 -0.13 0.15 -0.03 -0.04 2.34 2.29 1x6aA9 GLU 16 HG3 -0.16 -0.03 -0.32 -0.04 2.34 1.79 1x6aA9 PHE 17 H -0.08 0.23 0.12 -0.55 8.34 8.05 1x6aA9 PHE 17 HA -0.16 0.10 0.56 -0.75 4.62 4.37 1x6aA9 PHE 17 HB2 -0.09 -0.01 -0.11 -0.04 3.15 2.90 1x6aA9 PHE 17 HB3 -0.07 0.04 -0.37 -0.04 3.06 2.61 1x6aA9 PHE 17 HD2 -0.06 -0.05 -0.34 -0.04 7.28 6.79 1x6aA9 PHE 17 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.18 1x6aA9 PHE 17 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1x6aA9 CYS 18 H -0.04 0.77 0.09 -0.55 8.50 8.78 1x6aA9 CYS 18 HA -0.28 0.12 0.51 -0.75 4.58 4.18 1x6aA9 CYS 18 HB2 -0.94 0.10 0.10 -0.04 2.97 2.19 1x6aA9 CYS 18 HB3 0.03 -0.02 0.24 -0.04 2.97 3.17 1x6aA9 HIS 19 H -0.24 0.47 0.36 -0.55 8.41 8.45 1x6aA9 HIS 19 HA -0.05 0.07 0.32 -0.75 4.63 4.22 1x6aA9 HIS 19 HB2 -0.49 0.10 0.23 -0.04 3.26 3.06 1x6aA9 HIS 19 HB3 -0.20 0.03 0.24 -0.04 3.20 3.23 1x6aA9 HIS 19 HD2 -0.09 -0.04 -0.06 -0.04 6.97 6.73 1x6aA9 HIS 19 HE1 -0.16 0.01 0.06 -0.04 7.75 7.62 1x6aA9 GLY 20 H 0.20 0.07 -0.88 -0.55 8.43 7.28 1x6aA9 GLY 20 HA2 0.17 0.22 0.73 -0.51 4.01 4.61 1x6aA9 GLY 20 HA3 0.20 -0.02 0.26 -0.51 4.01 3.94 1x6aA9 CYS 21 H 0.14 0.06 0.19 -0.55 8.50 8.34 1x6aA9 CYS 21 HA 0.07 0.28 0.93 -0.75 4.58 5.10 1x6aA9 CYS 21 HB2 0.08 0.06 0.18 -0.04 2.97 3.25 1x6aA9 CYS 21 HB3 0.12 0.02 -0.06 -0.04 2.97 3.01 1x6aA9 SER 22 H 0.08 0.53 0.23 -0.55 8.46 8.76 1x6aA9 SER 22 HA 0.03 0.01 0.24 -0.75 4.49 4.01 1x6aA9 SER 22 HB2 -0.03 0.15 0.04 -0.04 3.95 4.07 1x6aA9 SER 22 HB3 -0.12 -0.03 0.10 -0.04 3.93 3.84 1x6aA9 LEU 23 H 0.15 0.01 -0.64 -0.55 8.37 7.33 1x6aA9 LEU 23 HA 0.22 0.14 0.67 -0.75 4.35 4.62 1x6aA9 LEU 23 HB2 0.22 -0.05 0.02 -0.04 1.64 1.79 1x6aA9 LEU 23 HB3 0.12 0.01 0.10 -0.04 1.64 1.83 1x6aA9 LEU 23 HG 0.08 0.12 0.02 -0.04 1.64 1.82 1x6aA9 LEU 23 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1x6aA9 LEU 23 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 1x6aA9 LEU 24 H 0.22 0.11 0.16 -0.55 8.37 8.31 1x6aA9 LEU 24 HA -0.31 0.10 0.47 -0.75 4.35 3.86 1x6aA9 LEU 24 HB2 -0.08 0.01 0.12 -0.04 1.64 1.66 1x6aA9 LEU 24 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.58 1x6aA9 LEU 24 HG -0.21 0.19 0.03 -0.04 1.64 1.61 1x6aA9 LEU 24 HD13 -0.74 0.04 0.08 -0.04 0.93 0.26 1x6aA9 LEU 24 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 1x6aA9 MET 25 H -0.18 0.31 0.23 -0.55 8.47 8.28 1x6aA9 MET 25 HA 0.20 0.10 0.75 -0.75 4.52 4.82 1x6aA9 MET 25 HB2 0.08 0.01 -0.02 -0.04 2.15 2.19 1x6aA9 MET 25 HB3 -0.05 -0.04 -0.08 -0.04 2.03 1.82 1x6aA9 MET 25 HG2 -0.24 0.01 -0.06 -0.04 2.63 2.30 1x6aA9 MET 25 HG3 -0.13 0.06 -0.22 -0.04 2.56 2.23 1x6aA9 MET 25 HE3 -0.44 -0.01 -0.28 -0.04 2.10 1.33 1x6aA9 THR 26 H 0.05 -0.02 0.17 -0.55 8.28 7.94 1x6aA9 THR 26 HA -0.02 0.18 0.76 -0.75 4.39 4.55 1x6aA9 THR 26 HB -0.01 0.02 0.06 -0.04 4.32 4.35 1x6aA9 THR 26 HG23 -0.05 -0.00 -0.22 -0.04 1.22 0.91 1x6aA9 GLY 27 H 0.06 -0.13 0.13 -0.55 8.43 7.95 1x6aA9 GLY 27 HA2 0.04 0.19 0.76 -0.51 4.01 4.49 1x6aA9 GLY 27 HA3 0.04 0.02 0.38 -0.51 4.01 3.94 1x6aA9 PRO 28 HA -0.01 0.12 0.53 -0.51 4.44 4.58 1x6aA9 PRO 28 HB2 -0.06 0.08 0.07 -0.04 2.28 2.33 1x6aA9 PRO 28 HB3 -0.05 0.04 0.14 -0.04 2.02 2.11 1x6aA9 PRO 28 HG2 0.02 0.00 0.03 -0.04 2.03 2.04 1x6aA9 PRO 28 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 1x6aA9 PRO 28 HD2 0.03 0.05 0.23 -0.04 3.68 3.94 1x6aA9 PRO 28 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 1x6aA9 PHE 29 H -0.32 0.28 0.24 -0.55 8.34 7.99 1x6aA9 PHE 29 HA 0.01 0.05 0.55 -0.75 4.62 4.48 1x6aA9 PHE 29 HB2 -0.04 0.12 0.16 -0.04 3.15 3.35 1x6aA9 PHE 29 HB3 -0.03 0.03 -0.14 -0.04 3.06 2.88 1x6aA9 PHE 29 HD2 -0.05 0.13 -0.20 -0.04 7.28 7.12 1x6aA9 PHE 29 HE2 -0.04 0.02 -0.11 -0.04 7.38 7.20 1x6aA9 PHE 29 HZ -0.04 0.01 -0.08 -0.04 7.32 7.17 1x6aA9 MET 30 H 0.18 0.33 0.16 -0.55 8.47 8.59 1x6aA9 MET 30 HA -0.16 0.16 0.85 -0.75 4.52 4.61 1x6aA9 MET 30 HB2 -0.18 -0.01 -0.04 -0.04 2.15 1.87 1x6aA9 MET 30 HB3 -0.30 0.05 -0.04 -0.04 2.03 1.70 1x6aA9 MET 30 HG2 -0.09 0.04 -0.04 -0.04 2.63 2.50 1x6aA9 MET 30 HG3 -0.03 -0.11 -0.34 -0.04 2.56 2.04 1x6aA9 MET 30 HE3 -0.07 0.04 -0.21 -0.04 2.10 1.81 1x6aA9 VAL 31 H -0.12 0.20 0.14 -0.55 8.24 7.91 1x6aA9 VAL 31 HA 0.04 0.31 0.86 -0.75 4.13 4.59 1x6aA9 VAL 31 HB -0.03 -0.03 0.10 -0.04 2.12 2.12 1x6aA9 VAL 31 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1x6aA9 VAL 31 HG23 0.08 0.01 -0.12 -0.04 0.95 0.88 1x6aA9 ALA 32 H -0.05 0.52 0.05 -0.55 8.40 8.38 1x6aA9 ALA 32 HA 0.01 0.07 0.61 -0.75 4.34 4.28 1x6aA9 ALA 32 HB3 -0.50 0.03 -0.21 -0.04 1.41 0.69 1x6aA9 GLY 33 H 0.10 0.17 0.10 -0.55 8.43 8.25 1x6aA9 GLY 33 HA2 -0.10 0.05 0.35 -0.51 4.01 3.81 1x6aA9 GLY 33 HA3 -0.17 0.10 0.36 -0.51 4.01 3.78 1x6aA9 GLU 34 H -0.13 0.01 -0.32 -0.55 8.60 7.62 1x6aA9 GLU 34 HA -0.08 -0.00 0.20 -0.75 4.29 3.66 1x6aA9 GLU 34 HB2 -0.04 0.02 0.11 -0.04 2.09 2.15 1x6aA9 GLU 34 HB3 -0.09 -0.06 -0.03 -0.04 1.99 1.77 1x6aA9 GLU 34 HG2 -0.34 -0.07 -0.43 -0.04 2.34 1.46 1x6aA9 GLU 34 HG3 -0.36 0.13 -0.02 -0.04 2.34 2.04 1x6aA9 PHE 35 H -0.39 0.28 -0.72 -0.55 8.34 6.95 1x6aA9 PHE 35 HA -0.07 0.13 0.59 -0.75 4.62 4.51 1x6aA9 PHE 35 HB2 -0.22 0.02 0.03 -0.04 3.15 2.93 1x6aA9 PHE 35 HB3 -0.24 -0.08 0.19 -0.04 3.06 2.88 1x6aA9 PHE 35 HD2 0.06 -0.03 -0.09 -0.04 7.28 7.19 1x6aA9 PHE 35 HE2 0.01 0.01 0.04 -0.04 7.38 7.40 1x6aA9 PHE 35 HZ -0.12 -0.06 0.05 -0.04 7.32 7.15 1x6aA9 LYS 36 H -0.18 0.22 0.21 -0.55 8.42 8.11 1x6aA9 LYS 36 HA -0.05 0.24 0.81 -0.75 4.32 4.57 1x6aA9 LYS 36 HB2 -0.39 -0.03 0.06 -0.04 1.87 1.48 1x6aA9 LYS 36 HB3 -0.46 -0.01 -0.07 -0.04 1.79 1.20 1x6aA9 LYS 36 HG2 -0.16 0.06 -0.06 -0.04 1.46 1.27 1x6aA9 LYS 36 HG3 -0.15 0.02 -0.26 -0.04 1.46 1.03 1x6aA9 LYS 36 HD2 -0.46 -0.02 -0.08 -0.04 1.69 1.09 1x6aA9 LYS 36 HD3 -1.26 -0.02 -0.10 -0.04 1.68 0.26 1x6aA9 LYS 36 HE2 -0.22 -0.01 -0.08 -0.04 2.99 2.64 1x6aA9 LYS 36 HE3 -0.14 0.03 -0.08 -0.04 2.99 2.77 1x6aA9 TYR 37 H 0.10 0.41 0.21 -0.55 8.29 8.47 1x6aA9 TYR 37 HA -0.10 -0.03 0.73 -0.75 4.56 4.41 1x6aA9 TYR 37 HB2 0.09 0.05 -0.16 -0.04 3.06 3.00 1x6aA9 TYR 37 HB3 0.09 -0.05 -0.02 -0.04 2.98 2.95 1x6aA9 TYR 37 HD2 0.08 -0.08 -0.26 -0.04 7.15 6.85 1x6aA9 TYR 37 HE2 0.17 0.16 -0.22 -0.04 6.85 6.92 1x6aA9 HIS 38 H 0.09 0.06 0.10 -0.55 8.41 8.11 1x6aA9 HIS 38 HA 0.10 0.20 0.43 -0.75 4.63 4.60 1x6aA9 HIS 38 HB2 0.08 -0.02 0.02 -0.04 3.26 3.30 1x6aA9 HIS 38 HB3 0.06 -0.02 -0.01 -0.04 3.20 3.19 1x6aA9 HIS 38 HD2 0.03 0.03 0.04 -0.04 6.97 7.01 1x6aA9 HIS 38 HE1 0.04 0.04 -0.21 -0.04 7.75 7.57 1x6aA9 PRO 39 HA 0.10 0.09 0.28 -0.51 4.44 4.40 1x6aA9 PRO 39 HB2 0.05 0.03 -0.00 -0.04 2.28 2.32 1x6aA9 PRO 39 HB3 0.06 0.02 -0.10 -0.04 2.02 1.96 1x6aA9 PRO 39 HG2 0.08 -0.01 -0.02 -0.04 2.03 2.04 1x6aA9 PRO 39 HG3 0.09 0.18 0.00 -0.04 2.03 2.25 1x6aA9 PRO 39 HD2 0.27 0.03 0.24 -0.04 3.68 4.17 1x6aA9 PRO 39 HD3 0.21 0.32 0.35 -0.04 3.65 4.48 1x6aA9 GLU 40 H 0.14 0.03 -0.64 -0.55 8.60 7.59 1x6aA9 GLU 40 HA 0.06 0.18 0.66 -0.75 4.29 4.44 1x6aA9 GLU 40 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.97 1x6aA9 GLU 40 HB3 0.01 0.05 0.07 -0.04 1.99 2.09 1x6aA9 GLU 40 HG2 0.02 0.05 -0.02 -0.04 2.34 2.34 1x6aA9 GLU 40 HG3 0.02 -0.04 -0.20 -0.04 2.34 2.08 1x6aA9 CYS 41 H 0.15 0.34 -0.21 -0.55 8.50 8.24 1x6aA9 CYS 41 HA 0.04 0.25 0.69 -0.75 4.58 4.81 1x6aA9 CYS 41 HB2 0.19 -0.11 -0.01 -0.04 2.97 3.00 1x6aA9 CYS 41 HB3 0.07 0.01 0.06 -0.04 2.97 3.07 1x6aA9 PHE 42 H 0.18 0.11 -0.17 -0.55 8.34 7.91 1x6aA9 PHE 42 HA -0.18 0.12 0.61 -0.75 4.62 4.42 1x6aA9 PHE 42 HB2 -0.04 0.01 -0.04 -0.04 3.15 3.04 1x6aA9 PHE 42 HB3 -0.04 0.09 0.11 -0.04 3.06 3.17 1x6aA9 PHE 42 HD2 -0.18 0.09 -0.12 -0.04 7.28 7.03 1x6aA9 PHE 42 HE2 -0.32 0.00 -0.19 -0.04 7.38 6.83 1x6aA9 PHE 42 HZ -2.02 -0.06 -0.17 -0.04 7.32 5.02 1x6aA9 ALA 43 H -0.24 0.38 -0.01 -0.55 8.40 7.99 1x6aA9 ALA 43 HA -0.09 0.10 0.64 -0.75 4.34 4.23 1x6aA9 ALA 43 HB3 -0.04 0.03 -0.43 -0.04 1.41 0.93 1x6aA9 CYS 44 H -0.06 0.54 0.01 -0.55 8.50 8.45 1x6aA9 CYS 44 HA -0.05 0.11 0.35 -0.75 4.58 4.24 1x6aA9 CYS 44 HB2 0.01 0.07 0.07 -0.04 2.97 3.08 1x6aA9 CYS 44 HB3 0.02 -0.09 0.14 -0.04 2.97 3.00 1x6aA9 MET 45 H -0.02 0.68 0.43 -0.55 8.47 9.01 1x6aA9 MET 45 HA -0.01 0.11 0.26 -0.75 4.52 4.13 1x6aA9 MET 45 HB2 -0.03 -0.03 0.23 -0.04 2.15 2.28 1x6aA9 MET 45 HB3 0.02 0.04 0.14 -0.04 2.03 2.18 1x6aA9 MET 45 HG2 -0.09 0.05 0.11 -0.04 2.63 2.66 1x6aA9 MET 45 HG3 -0.18 0.12 0.29 -0.04 2.56 2.75 1x6aA9 MET 45 HE3 -0.05 0.03 0.08 -0.04 2.10 2.12 1x6aA9 SER 46 H 0.25 0.01 -0.12 -0.55 8.46 8.06 1x6aA9 SER 46 HA 0.07 0.13 0.30 -0.75 4.49 4.23 1x6aA9 SER 46 HB2 0.01 -0.06 -0.06 -0.04 3.95 3.81 1x6aA9 SER 46 HB3 -0.04 0.09 0.04 -0.04 3.93 3.97 1x6aA9 CYS 47 H 0.04 0.06 -0.19 -0.55 8.50 7.87 1x6aA9 CYS 47 HA 0.01 0.25 0.84 -0.75 4.58 4.93 1x6aA9 CYS 47 HB2 0.01 0.06 0.12 -0.04 2.97 3.12 1x6aA9 CYS 47 HB3 0.01 -0.03 -0.07 -0.04 2.97 2.84 1x6aA9 LYS 48 H 0.01 0.47 0.03 -0.55 8.42 8.38 1x6aA9 LYS 48 HA -0.01 0.08 0.17 -0.75 4.32 3.81 1x6aA9 LYS 48 HB2 0.00 0.11 -0.04 -0.04 1.87 1.91 1x6aA9 LYS 48 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.79 1x6aA9 LYS 48 HG2 0.01 -0.02 -0.41 -0.04 1.46 1.00 1x6aA9 LYS 48 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 1x6aA9 LYS 48 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.55 1x6aA9 LYS 48 HD3 0.00 0.12 -0.02 -0.04 1.68 1.74 1x6aA9 LYS 48 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1x6aA9 LYS 48 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1x6aA9 VAL 49 H 0.00 -0.06 -0.48 -0.55 8.24 7.16 1x6aA9 VAL 49 HA 0.01 0.11 0.58 -0.75 4.13 4.08 1x6aA9 VAL 49 HB 0.01 0.04 0.03 -0.04 2.12 2.16 1x6aA9 VAL 49 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1x6aA9 VAL 49 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 1x6aA9 ILE 50 H 0.01 0.10 0.14 -0.55 8.25 7.96 1x6aA9 ILE 50 HA 0.01 0.13 0.43 -0.75 4.18 3.99 1x6aA9 ILE 50 HB 0.03 -0.06 0.03 -0.04 1.89 1.84 1x6aA9 ILE 50 HG12 0.02 -0.02 0.07 -0.04 1.49 1.51 1x6aA9 ILE 50 HG13 0.02 -0.00 0.00 -0.04 1.21 1.19 1x6aA9 ILE 50 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 1x6aA9 ILE 50 HD13 0.02 0.02 -0.19 -0.04 0.88 0.68 1x6aA9 ILE 51 H 0.07 0.75 0.19 -0.55 8.25 8.71 1x6aA9 ILE 51 HA 0.07 0.03 0.80 -0.75 4.18 4.33 1x6aA9 ILE 51 HB 0.05 0.08 -0.08 -0.04 1.89 1.90 1x6aA9 ILE 51 HG12 0.02 -0.02 -0.15 -0.04 1.49 1.30 1x6aA9 ILE 51 HG13 -0.06 -0.00 -0.31 -0.04 1.21 0.80 1x6aA9 ILE 51 HG23 0.24 0.00 -0.21 -0.04 0.93 0.91 1x6aA9 ILE 51 HD13 -0.21 -0.03 -0.40 -0.04 0.88 0.20 1x6aA9 GLU 52 H 0.07 0.14 -0.04 -0.55 8.60 8.23 1x6aA9 GLU 52 HA 0.07 0.17 0.49 -0.75 4.29 4.25 1x6aA9 GLU 52 HB2 0.05 -0.00 -0.01 -0.04 2.09 2.09 1x6aA9 GLU 52 HB3 0.04 -0.02 0.05 -0.04 1.99 2.01 1x6aA9 GLU 52 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 1x6aA9 GLU 52 HG3 0.04 0.01 -0.10 -0.04 2.34 2.25 1x6aA9 ASP 53 H 0.03 0.17 0.10 -0.55 8.40 8.16 1x6aA9 ASP 53 HA 0.04 0.13 0.35 -0.75 4.63 4.39 1x6aA9 ASP 53 HB2 -0.01 0.04 0.19 -0.04 2.71 2.88 1x6aA9 ASP 53 HB3 -0.01 0.01 0.14 -0.04 2.70 2.79 1x6aA9 GLY 54 H 0.05 -0.01 -1.06 -0.55 8.43 6.86 1x6aA9 GLY 54 HA2 0.04 0.20 0.74 -0.51 4.01 4.47 1x6aA9 GLY 54 HA3 0.03 -0.02 0.23 -0.51 4.01 3.74 1x6aA9 ASP 55 H 0.10 0.34 -0.01 -0.55 8.40 8.28 1x6aA9 ASP 55 HA 0.05 0.17 0.60 -0.75 4.63 4.70 1x6aA9 ASP 55 HB2 0.06 0.01 -0.04 -0.04 2.71 2.71 1x6aA9 ASP 55 HB3 0.10 0.02 0.03 -0.04 2.70 2.80 1x6aA9 ALA 56 H 0.06 0.10 0.20 -0.55 8.40 8.21 1x6aA9 ALA 56 HA 0.03 0.23 0.91 -0.75 4.34 4.77 1x6aA9 ALA 56 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 1x6aA9 TYR 57 H -0.20 0.29 0.20 -0.55 8.29 8.03 1x6aA9 TYR 57 HA 0.00 0.08 0.93 -0.75 4.56 4.82 1x6aA9 TYR 57 HB2 -0.09 0.10 0.04 -0.04 3.06 3.07 1x6aA9 TYR 57 HB3 0.06 -0.01 -0.25 -0.04 2.98 2.74 1x6aA9 TYR 57 HD2 0.14 0.02 -0.28 -0.04 7.15 6.99 1x6aA9 TYR 57 HE2 0.09 0.02 -0.06 -0.04 6.85 6.85 1x6aA9 ALA 58 H 0.14 0.62 0.22 -0.55 8.40 8.84 1x6aA9 ALA 58 HA -0.17 0.10 0.62 -0.75 4.34 4.13 1x6aA9 ALA 58 HB3 -0.60 0.03 -0.08 -0.04 1.41 0.71 1x6aA9 LEU 59 H 0.03 0.22 0.12 -0.55 8.37 8.20 1x6aA9 LEU 59 HA 0.00 0.31 0.99 -0.75 4.35 4.90 1x6aA9 LEU 59 HB2 0.14 -0.04 0.16 -0.04 1.64 1.86 1x6aA9 LEU 59 HB3 0.10 -0.01 -0.03 -0.04 1.64 1.65 1x6aA9 LEU 59 HG 0.24 -0.08 -0.15 -0.04 1.64 1.61 1x6aA9 LEU 59 HD13 0.16 0.01 -0.10 -0.04 0.93 0.96 1x6aA9 LEU 59 HD23 0.04 0.05 -0.19 -0.04 0.89 0.75 1x6aA9 VAL 60 H -0.06 0.69 0.25 -0.55 8.24 8.57 1x6aA9 VAL 60 HA 0.05 0.12 0.80 -0.75 4.13 4.35 1x6aA9 VAL 60 HB 0.02 -0.01 0.10 -0.04 2.12 2.18 1x6aA9 VAL 60 HG13 0.12 0.03 -0.04 -0.04 0.97 1.03 1x6aA9 VAL 60 HG23 0.32 0.02 -0.13 -0.04 0.95 1.12 1x6aA9 GLN 61 H 0.01 0.21 0.14 -0.55 8.47 8.29 1x6aA9 GLN 61 HA -0.11 0.07 0.33 -0.75 4.36 3.90 1x6aA9 GLN 61 HB2 -0.10 0.05 -0.09 -0.04 2.15 1.97 1x6aA9 GLN 61 HB3 -0.19 0.07 0.15 -0.04 2.02 2.01 1x6aA9 GLN 61 HG2 -0.03 0.03 0.08 -0.04 2.40 2.44 1x6aA9 GLN 61 HG3 -0.00 -0.06 -0.01 -0.04 2.39 2.27 1x6aA9 GLN 61 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1x6aA9 GLN 61 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.66 1x6aA9 HIS 62 H 0.04 0.07 -0.42 -0.55 8.41 7.55 1x6aA9 HIS 62 HA 0.09 -0.05 0.14 -0.75 4.63 4.07 1x6aA9 HIS 62 HB2 0.22 0.04 0.15 -0.04 3.26 3.64 1x6aA9 HIS 62 HB3 0.09 -0.05 -0.00 -0.04 3.20 3.19 1x6aA9 HIS 62 HD2 0.07 -0.05 -0.12 -0.04 6.97 6.83 1x6aA9 HIS 62 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.71 1x6aA9 ALA 63 H -0.01 0.41 -0.40 -0.55 8.40 7.85 1x6aA9 ALA 63 HA 0.14 0.16 0.88 -0.75 4.34 4.76 1x6aA9 ALA 63 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 1x6aA9 THR 64 H -0.05 0.27 0.20 -0.55 8.28 8.15 1x6aA9 THR 64 HA -0.18 0.18 0.83 -0.75 4.39 4.47 1x6aA9 THR 64 HB -0.16 -0.03 0.08 -0.04 4.32 4.16 1x6aA9 THR 64 HG23 -0.67 -0.01 -0.05 -0.04 1.22 0.46 1x6aA9 LEU 65 H -0.37 0.24 0.21 -0.55 8.37 7.90 1x6aA9 LEU 65 HA -0.21 0.20 1.03 -0.75 4.35 4.61 1x6aA9 LEU 65 HB2 -0.29 0.03 -0.09 -0.04 1.64 1.26 1x6aA9 LEU 65 HB3 -0.32 0.07 0.15 -0.04 1.64 1.49 1x6aA9 LEU 65 HG -0.40 -0.07 -0.46 -0.04 1.64 0.68 1x6aA9 LEU 65 HD13 -0.38 0.01 -0.13 -0.04 0.93 0.39 1x6aA9 LEU 65 HD23 -1.23 0.03 -0.16 -0.04 0.89 -0.51 1x6aA9 TYR 66 H -0.02 0.67 0.36 -0.55 8.29 8.75 1x6aA9 TYR 66 HA -0.03 -0.00 0.95 -0.75 4.56 4.71 1x6aA9 TYR 66 HB2 0.06 0.09 0.02 -0.04 3.06 3.19 1x6aA9 TYR 66 HB3 0.06 -0.07 0.07 -0.04 2.98 3.00 1x6aA9 TYR 66 HD2 0.09 -0.08 0.00 -0.04 7.15 7.12 1x6aA9 TYR 66 HE2 0.03 0.03 -0.06 -0.04 6.85 6.81 1x6aA9 CYS 67 H 0.14 0.07 0.21 -0.55 8.50 8.37 1x6aA9 CYS 67 HA 0.09 0.32 0.81 -0.75 4.58 5.05 1x6aA9 CYS 67 HB2 0.05 0.14 0.15 -0.04 2.97 3.27 1x6aA9 CYS 67 HB3 0.05 0.00 0.12 -0.04 2.97 3.10 1x6aA9 GLY 68 H 0.06 0.67 0.18 -0.55 8.43 8.80 1x6aA9 GLY 68 HA2 0.08 0.09 0.14 -0.51 4.01 3.81 1x6aA9 GLY 68 HA3 0.04 0.10 0.27 -0.51 4.01 3.91 1x6aA9 LYS 69 H 0.03 0.10 -0.11 -0.55 8.42 7.89 1x6aA9 LYS 69 HA 0.01 0.13 0.32 -0.75 4.32 4.03 1x6aA9 LYS 69 HB2 0.01 -0.01 -0.06 -0.04 1.87 1.77 1x6aA9 LYS 69 HB3 0.00 0.09 0.02 -0.04 1.79 1.86 1x6aA9 LYS 69 HG2 0.02 -0.08 0.06 -0.04 1.46 1.42 1x6aA9 LYS 69 HG3 0.01 0.08 0.02 -0.04 1.46 1.52 1x6aA9 LYS 69 HD2 0.01 0.08 -0.01 -0.04 1.69 1.73 1x6aA9 LYS 69 HD3 0.02 -0.11 -0.06 -0.04 1.68 1.49 1x6aA9 LYS 69 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1x6aA9 LYS 69 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 1x6aA9 CYS 70 H 0.03 0.06 -0.37 -0.55 8.50 7.67 1x6aA9 CYS 70 HA -0.07 0.18 0.66 -0.75 4.58 4.60 1x6aA9 CYS 70 HB2 0.02 -0.17 0.18 -0.04 2.97 2.96 1x6aA9 CYS 70 HB3 -0.15 0.03 0.06 -0.04 2.97 2.86 1x6aA9 HIS 71 H 0.12 0.68 0.02 -0.55 8.41 8.69 1x6aA9 HIS 71 HA -0.09 0.02 0.27 -0.75 4.63 4.07 1x6aA9 HIS 71 HB2 0.12 -0.07 -0.09 -0.04 3.26 3.18 1x6aA9 HIS 71 HB3 0.03 0.07 -0.09 -0.04 3.20 3.17 1x6aA9 HIS 71 HD2 0.22 -0.02 -0.08 -0.04 6.97 7.04 1x6aA9 HIS 71 HE1 0.02 0.04 -0.08 -0.04 7.75 7.69 1x6aA9 ASN 72 H 0.03 0.40 -0.45 -0.55 8.53 7.97 1x6aA9 ASN 72 HA -0.08 0.03 0.25 -0.75 4.76 4.21 1x6aA9 ASN 72 HB2 0.01 0.08 0.06 -0.04 2.88 2.98 1x6aA9 ASN 72 HB3 -0.02 0.11 -0.03 -0.04 2.79 2.80 1x6aA9 ASN 72 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.92 1x6aA9 ASN 72 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 1x6aA9 GLU 73 H -0.10 0.43 -0.49 -0.55 8.60 7.90 1x6aA9 GLU 73 HA -0.07 0.06 0.53 -0.75 4.29 4.06 1x6aA9 GLU 73 HB2 -0.08 0.03 0.15 -0.04 2.09 2.16 1x6aA9 GLU 73 HB3 -0.12 0.03 0.11 -0.04 1.99 1.96 1x6aA9 GLU 73 HG2 -0.07 0.02 -0.05 -0.04 2.34 2.20 1x6aA9 GLU 73 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.26 1x6aA9 VAL 74 H -0.18 0.19 -0.04 -0.55 8.24 7.66 1x6aA9 VAL 74 HA -0.10 0.12 0.45 -0.75 4.13 3.84 1x6aA9 VAL 74 HB -0.07 0.01 0.08 -0.04 2.12 2.09 1x6aA9 VAL 74 HG13 -0.20 -0.01 -0.01 -0.04 0.97 0.72 1x6aA9 VAL 74 HG23 -0.18 -0.02 0.01 -0.04 0.95 0.72 1x6aA9 VAL 75 H -0.23 0.21 -0.42 -0.55 8.24 7.25 1x6aA9 VAL 75 HA -0.11 0.11 0.57 -0.75 4.13 3.95 1x6aA9 VAL 75 HB -0.10 0.00 -0.02 -0.04 2.12 1.97 1x6aA9 VAL 75 HG13 -0.41 0.00 -0.09 -0.04 0.97 0.42 1x6aA9 VAL 75 HG23 -0.13 -0.01 -0.15 -0.04 0.95 0.61 1x6aA9 SER 76 H -0.09 0.07 -0.47 -0.55 8.46 7.42 1x6aA9 SER 76 HA -0.04 -0.01 0.54 -0.75 4.49 4.21 1x6aA9 SER 76 HB2 -0.05 0.08 0.17 -0.04 3.95 4.11 1x6aA9 SER 76 HB3 -0.06 0.12 0.19 -0.04 3.93 4.15 1x6aA9 GLY 77 H -0.03 -0.01 0.12 -0.55 8.43 7.97 1x6aA9 GLY 77 HA2 -0.02 -0.08 0.29 -0.51 4.01 3.70 1x6aA9 GLY 77 HA3 -0.02 0.08 0.39 -0.51 4.01 3.95 1x6aA9 PRO 78 HA -0.01 0.00 0.49 -0.51 4.44 4.41 1x6aA9 PRO 78 HB2 -0.01 0.00 0.08 -0.04 2.28 2.31 1x6aA9 PRO 78 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.05 1x6aA9 PRO 78 HG2 -0.02 0.07 0.16 -0.04 2.03 2.20 1x6aA9 PRO 78 HG3 -0.01 -0.02 0.10 -0.04 2.03 2.06 1x6aA9 PRO 78 HD2 -0.02 0.16 0.22 -0.04 3.68 4.00 1x6aA9 PRO 78 HD3 -0.02 0.02 0.18 -0.04 3.65 3.80 1x6aA9 SER 79 H -0.02 0.31 0.32 -0.55 8.46 8.54 1x6aA9 SER 79 HA -0.01 -0.08 0.35 -0.75 4.49 4.00 1x6aA9 SER 79 HB2 -0.04 0.28 -0.27 -0.04 3.95 3.88 1x6aA9 SER 79 HB3 -0.03 -0.11 0.10 -0.04 3.93 3.85 1x6aA9 SER 80 H -0.00 0.09 0.14 -0.55 8.46 8.14 1x6aA9 SER 80 HA -0.00 0.22 0.83 -0.75 4.49 4.77 1x6aA9 SER 80 HB2 0.00 -0.04 0.11 -0.04 3.95 3.99 1x6aA9 SER 80 HB3 0.00 0.01 -0.08 -0.04 3.93 3.83 1x6aA9 GLY 81 H 0.01 0.28 0.06 -0.55 8.43 8.24 1x6aA9 GLY 81 HA2 0.02 0.03 0.16 -0.51 4.01 3.72 1x6aA9 GLY 81 HA3 0.02 0.19 0.40 -0.51 4.01 4.11