============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 5 0.900 -6.638 9.560 2.127 -99.200 -91.000 TYR 7 0.840 -6.045 5.389 -1.151 -99.200 -91.000 PHE 9 1.000 -3.978 0.836 -5.832 -99.200 -91.000 TYR 29 0.840 2.182 0.225 18.125 -99.200 -91.000 PHE 38 1.000 -9.213 1.613 -3.090 -99.200 -91.000 TYR 61 0.840 3.438 -7.848 -13.897 -99.200 -91.000 TYR 83 0.840 1.741 -10.317 0.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h9cA8 MET 1 HA 0.02 -0.13 0.09 -0.75 4.52 3.75 1h9cA8 MET 1 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 1h9cA8 MET 1 HB3 0.01 0.02 0.04 -0.04 2.03 2.06 1h9cA8 MET 1 HG2 0.01 0.03 0.01 -0.04 2.63 2.64 1h9cA8 MET 1 HG3 0.02 -0.03 0.05 -0.04 2.56 2.55 1h9cA8 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1h9cA8 GLU 2 H 0.02 0.02 0.02 -0.55 8.60 8.12 1h9cA8 GLU 2 HA 0.02 -0.02 0.39 -0.75 4.29 3.92 1h9cA8 GLU 2 HB2 0.01 -0.06 -0.08 -0.04 2.09 1.92 1h9cA8 GLU 2 HB3 0.01 0.13 -0.25 -0.04 1.99 1.84 1h9cA8 GLU 2 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1h9cA8 GLU 2 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1h9cA8 LYS 3 H 0.03 0.17 0.18 -0.55 8.42 8.26 1h9cA8 LYS 3 HA -0.01 0.30 0.41 -0.75 4.32 4.26 1h9cA8 LYS 3 HB2 -0.05 -0.10 -0.10 -0.04 1.87 1.58 1h9cA8 LYS 3 HB3 -0.11 -0.05 -0.10 -0.04 1.79 1.50 1h9cA8 LYS 3 HG2 -0.02 0.20 0.07 -0.04 1.46 1.67 1h9cA8 LYS 3 HG3 -0.01 0.07 -0.36 -0.04 1.46 1.11 1h9cA8 LYS 3 HD2 -0.07 -0.08 -0.22 -0.04 1.69 1.28 1h9cA8 LYS 3 HD3 -0.06 -0.08 -0.44 -0.04 1.68 1.06 1h9cA8 LYS 3 HE2 -0.02 -0.05 -0.11 -0.04 2.99 2.76 1h9cA8 LYS 3 HE3 -0.02 0.06 -0.08 -0.04 2.99 2.92 1h9cA8 LYS 4 H -0.03 0.41 0.26 -0.55 8.42 8.51 1h9cA8 LYS 4 HA 0.05 0.17 0.89 -0.75 4.32 4.67 1h9cA8 LYS 4 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1h9cA8 LYS 4 HB3 -0.01 -0.01 -0.09 -0.04 1.79 1.65 1h9cA8 LYS 4 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.38 1h9cA8 LYS 4 HG3 0.01 0.05 -0.00 -0.04 1.46 1.48 1h9cA8 LYS 4 HD2 0.01 -0.05 -0.32 -0.04 1.69 1.30 1h9cA8 LYS 4 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 1h9cA8 LYS 4 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 1h9cA8 LYS 4 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1h9cA8 HIS 5 H 0.09 0.20 0.20 -0.55 8.41 8.35 1h9cA8 HIS 5 HA -0.13 0.20 0.94 -0.75 4.63 4.88 1h9cA8 HIS 5 HB2 -0.25 0.06 0.31 -0.04 3.26 3.34 1h9cA8 HIS 5 HB3 -0.82 0.00 0.05 -0.04 3.20 2.39 1h9cA8 HIS 5 HD2 -0.04 0.06 -0.09 -0.04 6.97 6.86 1h9cA8 HIS 5 HE1 0.11 -0.04 -0.06 -0.04 7.75 7.72 1h9cA8 ILE 6 H -0.06 0.74 0.29 -0.55 8.25 8.67 1h9cA8 ILE 6 HA -0.02 0.25 0.93 -0.75 4.18 4.58 1h9cA8 ILE 6 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1h9cA8 ILE 6 HG12 0.00 0.04 -0.18 -0.04 1.49 1.32 1h9cA8 ILE 6 HG13 -0.02 -0.04 -0.47 -0.04 1.21 0.64 1h9cA8 ILE 6 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.73 1h9cA8 ILE 6 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1h9cA8 TYR 7 H 0.12 0.56 0.22 -0.55 8.29 8.64 1h9cA8 TYR 7 HA 0.05 0.26 1.09 -0.75 4.56 5.21 1h9cA8 TYR 7 HB2 0.29 0.03 0.05 -0.04 3.06 3.38 1h9cA8 TYR 7 HB3 0.03 -0.01 -0.09 -0.04 2.98 2.87 1h9cA8 TYR 7 HD2 0.17 0.03 -0.26 -0.04 7.15 7.05 1h9cA8 TYR 7 HE2 0.15 0.07 -0.16 -0.04 6.85 6.88 1h9cA8 LEU 8 H 0.01 0.68 0.38 -0.55 8.37 8.90 1h9cA8 LEU 8 HA 0.15 0.24 0.83 -0.75 4.35 4.81 1h9cA8 LEU 8 HB2 -0.02 0.03 0.03 -0.04 1.64 1.64 1h9cA8 LEU 8 HB3 0.04 -0.12 -0.06 -0.04 1.64 1.46 1h9cA8 LEU 8 HG 0.09 0.02 -0.16 -0.04 1.64 1.55 1h9cA8 LEU 8 HD13 0.06 -0.01 -0.30 -0.04 0.93 0.65 1h9cA8 LEU 8 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.74 1h9cA8 PHE 9 H 0.24 0.53 0.22 -0.55 8.34 8.77 1h9cA8 PHE 9 HA 0.09 0.46 0.77 -0.75 4.62 5.19 1h9cA8 PHE 9 HB2 0.04 0.10 0.04 -0.04 3.15 3.29 1h9cA8 PHE 9 HB3 0.03 -0.10 -0.03 -0.04 3.06 2.92 1h9cA8 PHE 9 HD2 0.09 0.04 -0.44 -0.04 7.28 6.93 1h9cA8 PHE 9 HE2 0.07 0.01 -0.36 -0.04 7.38 7.06 1h9cA8 PHE 9 HZ -0.09 0.01 -0.25 -0.04 7.32 6.96 1h9cA8 SER 11 H 0.06 0.13 0.13 -0.55 8.46 8.23 1h9cA8 SER 11 HA 0.06 -0.03 0.33 -0.75 4.49 4.09 1h9cA8 SER 11 HB2 0.05 -0.08 0.14 -0.04 3.95 4.02 1h9cA8 SER 11 HB3 0.05 0.08 0.02 -0.04 3.93 4.04 1h9cA8 ALA 12 H 0.05 0.03 0.19 -0.55 8.40 8.12 1h9cA8 ALA 12 HA 0.04 0.28 0.84 -0.75 4.34 4.74 1h9cA8 ALA 12 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1h9cA8 GLY 13 H 0.05 -0.03 0.06 -0.55 8.43 7.96 1h9cA8 GLY 13 HA2 0.00 0.21 0.17 -0.51 4.01 3.88 1h9cA8 GLY 13 HA3 0.02 -0.00 0.06 -0.51 4.01 3.57 1h9cA8 MET 14 H 0.02 -0.12 -0.03 -0.55 8.47 7.80 1h9cA8 MET 14 HA -0.02 0.34 0.84 -0.75 4.52 4.93 1h9cA8 MET 14 HB2 -0.00 0.08 -0.02 -0.04 2.15 2.17 1h9cA8 MET 14 HB3 0.00 0.13 -0.16 -0.04 2.03 1.96 1h9cA8 MET 14 HG2 0.02 -0.12 -0.00 -0.04 2.63 2.49 1h9cA8 MET 14 HG3 0.02 -0.06 -0.02 -0.04 2.56 2.47 1h9cA8 MET 14 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1h9cA8 SER 15 H 0.04 0.02 0.11 -0.55 8.46 8.08 1h9cA8 SER 15 HA 0.01 0.19 0.41 -0.75 4.49 4.34 1h9cA8 SER 15 HB2 0.12 -0.08 0.09 -0.04 3.95 4.04 1h9cA8 SER 15 HB3 0.06 0.11 0.07 -0.04 3.93 4.13 1h9cA8 THR 16 H 0.05 -0.02 -0.29 -0.55 8.28 7.47 1h9cA8 THR 16 HA 0.05 0.09 0.31 -0.75 4.39 4.07 1h9cA8 THR 16 HB 0.02 0.07 -0.10 -0.04 4.32 4.27 1h9cA8 THR 16 HG23 0.14 -0.01 -0.09 -0.04 1.22 1.22 1h9cA8 SER 17 H -0.02 0.33 -0.59 -0.55 8.46 7.63 1h9cA8 SER 17 HA -0.06 0.04 0.04 -0.75 4.49 3.76 1h9cA8 SER 17 HB2 -0.05 0.03 0.05 -0.04 3.95 3.93 1h9cA8 SER 17 HB3 -0.05 0.07 0.10 -0.04 3.93 4.01 1h9cA8 LEU 18 H -0.04 0.24 -0.16 -0.55 8.37 7.86 1h9cA8 LEU 18 HA -0.04 0.10 0.52 -0.75 4.35 4.18 1h9cA8 LEU 18 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 1h9cA8 LEU 18 HB3 -0.06 0.05 0.12 -0.04 1.64 1.71 1h9cA8 LEU 18 HG -0.05 -0.01 -0.20 -0.04 1.64 1.34 1h9cA8 LEU 18 HD13 -0.03 0.00 0.05 -0.04 0.93 0.91 1h9cA8 LEU 18 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 1h9cA8 LEU 19 H -0.06 0.20 -0.12 -0.55 8.37 7.84 1h9cA8 LEU 19 HA -0.04 0.04 0.37 -0.75 4.35 3.96 1h9cA8 LEU 19 HB2 -0.11 0.04 0.10 -0.04 1.64 1.62 1h9cA8 LEU 19 HB3 -0.02 0.10 0.11 -0.04 1.64 1.79 1h9cA8 LEU 19 HG -0.03 -0.08 -0.09 -0.04 1.64 1.40 1h9cA8 LEU 19 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.79 1h9cA8 LEU 19 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.68 1h9cA8 VAL 20 H -0.02 0.56 -0.17 -0.55 8.24 8.05 1h9cA8 VAL 20 HA -0.01 0.00 0.18 -0.75 4.13 3.55 1h9cA8 VAL 20 HB -0.04 0.12 0.01 -0.04 2.12 2.17 1h9cA8 VAL 20 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 1h9cA8 VAL 20 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.68 1h9cA8 SER 21 H -0.03 0.56 -0.14 -0.55 8.46 8.30 1h9cA8 SER 21 HA -0.03 0.05 0.39 -0.75 4.49 4.15 1h9cA8 SER 21 HB2 -0.03 0.09 0.18 -0.04 3.95 4.15 1h9cA8 SER 21 HB3 -0.03 0.11 0.22 -0.04 3.93 4.19 1h9cA8 LYS 22 H -0.02 0.53 -0.17 -0.55 8.42 8.20 1h9cA8 LYS 22 HA -0.01 0.06 0.49 -0.75 4.32 4.10 1h9cA8 LYS 22 HB2 -0.01 0.10 0.24 -0.04 1.87 2.15 1h9cA8 LYS 22 HB3 0.00 -0.15 0.11 -0.04 1.79 1.71 1h9cA8 LYS 22 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1h9cA8 LYS 22 HG3 -0.02 0.19 0.08 -0.04 1.46 1.66 1h9cA8 LYS 22 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.64 1h9cA8 LYS 22 HD3 -0.01 -0.08 0.10 -0.04 1.68 1.65 1h9cA8 LYS 22 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1h9cA8 LYS 22 HE3 -0.02 0.11 0.09 -0.04 2.99 3.12 1h9cA8 MET 23 H 0.00 0.59 -0.01 -0.55 8.47 8.50 1h9cA8 MET 23 HA 0.03 -0.05 0.21 -0.75 4.52 3.95 1h9cA8 MET 23 HB2 0.03 0.01 0.02 -0.04 2.15 2.17 1h9cA8 MET 23 HB3 0.02 -0.06 0.00 -0.04 2.03 1.95 1h9cA8 MET 23 HG2 0.01 0.28 0.09 -0.04 2.63 2.96 1h9cA8 MET 23 HG3 0.01 0.08 -0.08 -0.04 2.56 2.54 1h9cA8 MET 23 HE3 0.03 0.01 -0.18 -0.04 2.10 1.92 1h9cA8 ARG 24 H -0.00 0.50 -0.27 -0.55 8.46 8.13 1h9cA8 ARG 24 HA -0.00 0.10 0.68 -0.75 4.34 4.37 1h9cA8 ARG 24 HB2 -0.02 0.11 0.25 -0.04 1.90 2.19 1h9cA8 ARG 24 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.79 1h9cA8 ARG 24 HG2 -0.01 -0.04 0.13 -0.04 1.67 1.70 1h9cA8 ARG 24 HG3 -0.01 0.11 0.05 -0.04 1.67 1.77 1h9cA8 ARG 24 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.12 1h9cA8 ARG 24 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 1h9cA8 ALA 25 H -0.01 0.56 0.03 -0.55 8.40 8.43 1h9cA8 ALA 25 HA -0.03 0.05 0.31 -0.75 4.34 3.91 1h9cA8 ALA 25 HB3 -0.02 0.04 0.16 -0.04 1.41 1.55 1h9cA8 GLN 26 H 0.01 0.56 -0.04 -0.55 8.47 8.46 1h9cA8 GLN 26 HA -0.06 0.06 0.69 -0.75 4.36 4.30 1h9cA8 GLN 26 HB2 0.08 0.01 0.05 -0.04 2.15 2.24 1h9cA8 GLN 26 HB3 0.23 -0.02 0.01 -0.04 2.02 2.20 1h9cA8 GLN 26 HG2 0.13 0.00 0.03 -0.04 2.40 2.52 1h9cA8 GLN 26 HG3 0.03 0.06 0.02 -0.04 2.39 2.46 1h9cA8 GLN 26 HE21 0.08 0.10 0.01 -0.04 6.97 7.12 1h9cA8 GLN 26 HE22 0.04 -0.19 0.04 -0.04 7.69 7.54 1h9cA8 ALA 27 H 0.03 0.36 -0.36 -0.55 8.40 7.89 1h9cA8 ALA 27 HA 0.08 -0.01 0.40 -0.75 4.34 4.05 1h9cA8 ALA 27 HB3 0.02 0.11 0.22 -0.04 1.41 1.72 1h9cA8 GLU 28 H -0.02 0.38 -0.22 -0.55 8.60 8.19 1h9cA8 GLU 28 HA -0.03 0.07 0.44 -0.75 4.29 4.02 1h9cA8 GLU 28 HB2 -0.05 0.10 0.20 -0.04 2.09 2.30 1h9cA8 GLU 28 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 1h9cA8 GLU 28 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 1h9cA8 GLU 28 HG3 -0.02 0.18 0.06 -0.04 2.34 2.52 1h9cA8 LYS 29 H -0.13 0.38 -0.14 -0.55 8.42 7.99 1h9cA8 LYS 29 HA -0.19 0.02 0.39 -0.75 4.32 3.79 1h9cA8 LYS 29 HB2 -0.25 0.07 0.19 -0.04 1.87 1.84 1h9cA8 LYS 29 HB3 -0.60 0.04 0.18 -0.04 1.79 1.37 1h9cA8 LYS 29 HG2 -0.84 0.02 -0.17 -0.04 1.46 0.42 1h9cA8 LYS 29 HG3 -0.29 -0.02 0.06 -0.04 1.46 1.17 1h9cA8 LYS 29 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.46 1h9cA8 LYS 29 HD3 -0.43 -0.04 0.00 -0.04 1.68 1.18 1h9cA8 LYS 29 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.85 1h9cA8 LYS 29 HE3 -0.15 0.01 -0.02 -0.04 2.99 2.78 1h9cA8 TYR 30 H -0.16 0.56 -0.16 -0.55 8.29 7.98 1h9cA8 TYR 30 HA -0.00 0.12 0.72 -0.75 4.56 4.64 1h9cA8 TYR 30 HB2 -0.00 0.06 0.04 -0.04 3.06 3.12 1h9cA8 TYR 30 HB3 -0.00 -0.03 0.13 -0.04 2.98 3.03 1h9cA8 TYR 30 HD2 -0.00 0.06 -0.02 -0.04 7.15 7.15 1h9cA8 TYR 30 HE2 -0.00 -0.06 -0.02 -0.04 6.85 6.73 1h9cA8 GLU 31 H -0.02 0.23 -0.73 -0.55 8.60 7.54 1h9cA8 GLU 31 HA 0.00 0.08 0.32 -0.75 4.29 3.94 1h9cA8 GLU 31 HB2 0.01 -0.04 0.10 -0.04 2.09 2.11 1h9cA8 GLU 31 HB3 -0.01 0.06 0.05 -0.04 1.99 2.06 1h9cA8 GLU 31 HG2 0.04 -0.05 -0.57 -0.04 2.34 1.71 1h9cA8 GLU 31 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 1h9cA8 VAL 32 H 0.03 0.72 0.02 -0.55 8.24 8.46 1h9cA8 VAL 32 HA 0.02 0.18 0.82 -0.75 4.13 4.40 1h9cA8 VAL 32 HB 0.04 -0.10 0.16 -0.04 2.12 2.17 1h9cA8 VAL 32 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1h9cA8 VAL 32 HG23 0.08 -0.01 -0.19 -0.04 0.95 0.78 1h9cA8 PRO 33 HA -0.01 0.07 0.53 -0.51 4.44 4.52 1h9cA8 PRO 33 HB2 -0.01 0.14 0.23 -0.04 2.28 2.59 1h9cA8 PRO 33 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1h9cA8 PRO 33 HG2 -0.00 -0.03 0.19 -0.04 2.03 2.15 1h9cA8 PRO 33 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 1h9cA8 PRO 33 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1h9cA8 PRO 33 HD3 0.01 0.24 0.03 -0.04 3.65 3.88 1h9cA8 VAL 34 H -0.02 0.42 0.33 -0.55 8.24 8.42 1h9cA8 VAL 34 HA -0.07 0.13 0.88 -0.75 4.13 4.31 1h9cA8 VAL 34 HB -0.03 -0.01 -0.06 -0.04 2.12 1.99 1h9cA8 VAL 34 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.63 1h9cA8 VAL 34 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 1h9cA8 ILE 35 H -0.16 0.68 0.27 -0.55 8.25 8.49 1h9cA8 ILE 35 HA -0.05 0.11 0.89 -0.75 4.18 4.38 1h9cA8 ILE 35 HB -0.51 -0.00 0.12 -0.04 1.89 1.45 1h9cA8 ILE 35 HG12 -0.08 0.02 -0.06 -0.04 1.49 1.32 1h9cA8 ILE 35 HG13 -0.18 -0.02 -0.30 -0.04 1.21 0.67 1h9cA8 ILE 35 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.82 1h9cA8 ILE 35 HD13 -0.24 0.01 -0.11 -0.04 0.88 0.50 1h9cA8 ILE 36 H 0.00 0.24 0.07 -0.55 8.25 8.01 1h9cA8 ILE 36 HA 0.08 0.44 1.02 -0.75 4.18 4.96 1h9cA8 ILE 36 HB 0.01 -0.00 0.10 -0.04 1.89 1.95 1h9cA8 ILE 36 HG12 0.02 0.00 -0.16 -0.04 1.49 1.31 1h9cA8 ILE 36 HG13 0.00 -0.06 -0.41 -0.04 1.21 0.69 1h9cA8 ILE 36 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.74 1h9cA8 ILE 36 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 1h9cA8 GLU 37 H 0.20 0.56 0.31 -0.55 8.60 9.12 1h9cA8 GLU 37 HA -0.14 0.10 0.81 -0.75 4.29 4.31 1h9cA8 GLU 37 HB2 -0.01 0.01 -0.05 -0.04 2.09 1.99 1h9cA8 GLU 37 HB3 -0.53 0.03 0.00 -0.04 1.99 1.45 1h9cA8 GLU 37 HG2 -0.05 0.06 -0.14 -0.04 2.34 2.16 1h9cA8 GLU 37 HG3 0.14 -0.06 -0.46 -0.04 2.34 1.92 1h9cA8 ALA 38 H -0.40 0.21 0.17 -0.55 8.40 7.83 1h9cA8 ALA 38 HA -0.28 0.24 1.00 -0.75 4.34 4.55 1h9cA8 ALA 38 HB3 -0.16 -0.03 -0.07 -0.04 1.41 1.11 1h9cA8 PHE 39 H -0.30 0.63 0.31 -0.55 8.34 8.42 1h9cA8 PHE 39 HA -0.15 0.19 0.77 -0.75 4.62 4.67 1h9cA8 PHE 39 HB2 -0.90 0.01 -0.08 -0.04 3.15 2.14 1h9cA8 PHE 39 HB3 -0.10 0.04 0.01 -0.04 3.06 2.97 1h9cA8 PHE 39 HD2 -0.44 0.00 -0.13 -0.04 7.28 6.67 1h9cA8 PHE 39 HE2 -0.67 0.01 -0.11 -0.04 7.38 6.56 1h9cA8 PHE 39 HZ -0.32 0.02 -0.10 -0.04 7.32 6.88 1h9cA8 PRO 40 HA 0.13 -0.07 0.45 -0.51 4.44 4.45 1h9cA8 PRO 40 HB2 0.09 -0.10 0.00 -0.04 2.28 2.23 1h9cA8 PRO 40 HB3 0.07 0.13 -0.08 -0.04 2.02 2.11 1h9cA8 PRO 40 HG2 0.11 -0.02 0.07 -0.04 2.03 2.14 1h9cA8 PRO 40 HG3 0.07 0.15 0.06 -0.04 2.03 2.27 1h9cA8 PRO 40 HD2 0.17 0.15 0.23 -0.04 3.68 4.20 1h9cA8 PRO 40 HD3 0.04 0.23 0.03 -0.04 3.65 3.91 1h9cA8 GLU 41 H 0.13 0.20 0.12 -0.55 8.60 8.50 1h9cA8 GLU 41 HA 0.16 0.12 0.20 -0.75 4.29 4.01 1h9cA8 GLU 41 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 1h9cA8 GLU 41 HB3 0.06 -0.06 0.10 -0.04 1.99 2.05 1h9cA8 GLU 41 HG2 0.01 0.07 -0.27 -0.04 2.34 2.11 1h9cA8 GLU 41 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 1h9cA8 THR 42 H 0.08 0.08 -0.37 -0.55 8.28 7.52 1h9cA8 THR 42 HA 0.01 0.09 0.33 -0.75 4.39 4.06 1h9cA8 THR 42 HB 0.03 0.06 0.04 -0.04 4.32 4.41 1h9cA8 THR 42 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1h9cA8 LEU 43 H 0.13 0.43 -0.34 -0.55 8.37 8.04 1h9cA8 LEU 43 HA -0.01 0.12 0.56 -0.75 4.35 4.27 1h9cA8 LEU 43 HB2 0.09 0.14 0.04 -0.04 1.64 1.87 1h9cA8 LEU 43 HB3 -0.13 -0.05 0.13 -0.04 1.64 1.55 1h9cA8 LEU 43 HG 0.05 -0.11 -0.17 -0.04 1.64 1.36 1h9cA8 LEU 43 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 1h9cA8 LEU 43 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 1h9cA8 ALA 44 H -0.06 0.44 -0.44 -0.55 8.40 7.79 1h9cA8 ALA 44 HA -0.77 0.06 0.16 -0.75 4.34 3.04 1h9cA8 ALA 44 HB3 -0.33 -0.00 0.05 -0.04 1.41 1.08 1h9cA8 GLY 45 H -0.10 0.11 -0.15 -0.55 8.43 7.74 1h9cA8 GLY 45 HA2 -0.06 0.04 0.30 -0.51 4.01 3.78 1h9cA8 GLY 45 HA3 -0.08 0.17 0.32 -0.51 4.01 3.92 1h9cA8 GLU 46 H -0.05 0.03 -0.17 -0.55 8.60 7.86 1h9cA8 GLU 46 HA -0.04 0.07 -0.00 -0.75 4.29 3.57 1h9cA8 GLU 46 HB2 -0.04 -0.02 0.10 -0.04 2.09 2.09 1h9cA8 GLU 46 HB3 -0.07 -0.03 0.12 -0.04 1.99 1.97 1h9cA8 GLU 46 HG2 -0.05 0.05 -0.14 -0.04 2.34 2.16 1h9cA8 GLU 46 HG3 -0.03 0.01 -0.00 -0.04 2.34 2.27 1h9cA8 LYS 47 H -0.07 0.41 -0.02 -0.55 8.42 8.18 1h9cA8 LYS 47 HA -0.05 0.07 0.33 -0.75 4.32 3.91 1h9cA8 LYS 47 HB2 -0.25 0.21 0.10 -0.04 1.87 1.89 1h9cA8 LYS 47 HB3 -0.28 -0.01 -0.08 -0.04 1.79 1.38 1h9cA8 LYS 47 HG2 -1.82 -0.03 -0.06 -0.04 1.46 -0.49 1h9cA8 LYS 47 HG3 -0.50 0.02 -0.03 -0.04 1.46 0.92 1h9cA8 LYS 47 HD2 -0.21 -0.07 -0.15 -0.04 1.69 1.22 1h9cA8 LYS 47 HD3 -0.42 -0.04 -0.00 -0.04 1.68 1.18 1h9cA8 LYS 47 HE2 -0.13 -0.02 -0.05 -0.04 2.99 2.75 1h9cA8 LYS 47 HE3 -0.28 -0.00 -0.04 -0.04 2.99 2.62 1h9cA8 GLY 48 H 0.02 0.28 -0.31 -0.55 8.43 7.87 1h9cA8 GLY 48 HA2 -0.02 0.25 0.33 -0.51 4.01 4.06 1h9cA8 GLY 48 HA3 0.17 -0.07 0.28 -0.51 4.01 3.88 1h9cA8 GLN 49 H 0.00 0.38 -0.35 -0.55 8.47 7.96 1h9cA8 GLN 49 HA -0.01 0.03 0.31 -0.75 4.36 3.93 1h9cA8 GLN 49 HB2 -0.01 0.29 0.09 -0.04 2.15 2.48 1h9cA8 GLN 49 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.90 1h9cA8 GLN 49 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.31 1h9cA8 GLN 49 HG3 -0.02 0.21 0.00 -0.04 2.39 2.54 1h9cA8 GLN 49 HE21 -0.03 0.01 -0.13 -0.04 6.97 6.78 1h9cA8 GLN 49 HE22 -0.02 -0.10 -0.11 -0.04 7.69 7.42 1h9cA8 ASN 50 H 0.06 0.38 -0.38 -0.55 8.53 8.05 1h9cA8 ASN 50 HA -0.06 0.15 0.71 -0.75 4.76 4.82 1h9cA8 ASN 50 HB2 0.08 0.05 0.07 -0.04 2.88 3.04 1h9cA8 ASN 50 HB3 -0.11 -0.08 0.13 -0.04 2.79 2.70 1h9cA8 ASN 50 HD21 0.01 0.15 -0.01 -0.04 7.03 7.13 1h9cA8 ASN 50 HD22 -0.01 -0.05 -0.09 -0.04 7.74 7.55 1h9cA8 ALA 51 H 0.02 0.35 -0.23 -0.55 8.40 8.00 1h9cA8 ALA 51 HA -0.34 -0.02 0.67 -0.75 4.34 3.90 1h9cA8 ALA 51 HB3 0.05 0.04 -0.05 -0.04 1.41 1.40 1h9cA8 ASP 52 H -0.10 0.28 0.37 -0.55 8.40 8.40 1h9cA8 ASP 52 HA -0.02 0.21 0.83 -0.75 4.63 4.89 1h9cA8 ASP 52 HB2 -0.01 -0.06 0.15 -0.04 2.71 2.75 1h9cA8 ASP 52 HB3 -0.01 0.00 0.10 -0.04 2.70 2.75 1h9cA8 VAL 53 H -0.03 0.37 0.28 -0.55 8.24 8.31 1h9cA8 VAL 53 HA 0.02 0.32 0.24 -0.75 4.13 3.95 1h9cA8 VAL 53 HB 0.01 0.10 0.05 -0.04 2.12 2.23 1h9cA8 VAL 53 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.85 1h9cA8 VAL 53 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 1h9cA8 VAL 54 H 0.05 0.70 0.22 -0.55 8.24 8.66 1h9cA8 VAL 54 HA 0.24 0.19 0.91 -0.75 4.13 4.71 1h9cA8 VAL 54 HB 0.04 0.01 0.15 -0.04 2.12 2.28 1h9cA8 VAL 54 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 1h9cA8 VAL 54 HG23 0.10 0.02 -0.09 -0.04 0.95 0.94 1h9cA8 LEU 55 H 0.23 0.68 0.24 -0.55 8.37 8.99 1h9cA8 LEU 55 HA 0.09 0.34 0.88 -0.75 4.35 4.91 1h9cA8 LEU 55 HB2 0.12 -0.00 -0.05 -0.04 1.64 1.66 1h9cA8 LEU 55 HB3 0.09 -0.09 -0.10 -0.04 1.64 1.50 1h9cA8 LEU 55 HG 0.07 0.05 -0.42 -0.04 1.64 1.30 1h9cA8 LEU 55 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.76 1h9cA8 LEU 55 HD23 0.05 0.01 -0.22 -0.04 0.89 0.69 1h9cA8 LEU 56 H 0.06 0.53 0.32 -0.55 8.37 8.73 1h9cA8 LEU 56 HA 0.11 0.18 0.95 -0.75 4.35 4.83 1h9cA8 LEU 56 HB2 0.00 0.07 0.03 -0.04 1.64 1.70 1h9cA8 LEU 56 HB3 -0.02 0.04 -0.18 -0.04 1.64 1.44 1h9cA8 LEU 56 HG 0.00 -0.06 -0.04 -0.04 1.64 1.51 1h9cA8 LEU 56 HD13 0.00 0.03 -0.40 -0.04 0.93 0.52 1h9cA8 LEU 56 HD23 -0.09 0.05 -0.19 -0.04 0.89 0.62 1h9cA8 GLY 57 H 0.04 0.59 0.21 -0.55 8.43 8.73 1h9cA8 GLY 57 HA2 -0.09 -0.06 0.35 -0.51 4.01 3.71 1h9cA8 GLY 57 HA3 -0.17 0.13 0.60 -0.51 4.01 4.06 1h9cA8 PRO 58 HA -0.07 0.13 0.28 -0.51 4.44 4.27 1h9cA8 PRO 58 HB2 -0.09 0.04 0.05 -0.04 2.28 2.24 1h9cA8 PRO 58 HB3 -0.09 0.12 0.14 -0.04 2.02 2.15 1h9cA8 PRO 58 HG2 -0.42 -0.00 0.09 -0.04 2.03 1.65 1h9cA8 PRO 58 HG3 -0.29 0.05 0.05 -0.04 2.03 1.80 1h9cA8 PRO 58 HD2 -0.92 0.02 0.23 -0.04 3.68 2.97 1h9cA8 PRO 58 HD3 -0.31 0.29 0.19 -0.04 3.65 3.78 1h9cA8 GLN 59 H -0.15 0.08 -0.26 -0.55 8.47 7.58 1h9cA8 GLN 59 HA 0.03 0.14 0.44 -0.75 4.36 4.22 1h9cA8 GLN 59 HB2 0.05 0.05 0.08 -0.04 2.15 2.28 1h9cA8 GLN 59 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1h9cA8 GLN 59 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.32 1h9cA8 GLN 59 HG3 0.02 -0.02 0.03 -0.04 2.39 2.37 1h9cA8 GLN 59 HE21 0.04 -0.08 0.01 -0.04 6.97 6.90 1h9cA8 GLN 59 HE22 0.05 0.06 0.00 -0.04 7.69 7.76 1h9cA8 ILE 60 H -0.04 0.45 -0.25 -0.55 8.25 7.86 1h9cA8 ILE 60 HA -0.17 0.21 0.83 -0.75 4.18 4.30 1h9cA8 ILE 60 HB -0.27 0.01 0.17 -0.04 1.89 1.76 1h9cA8 ILE 60 HG12 -0.01 -0.14 0.19 -0.04 1.49 1.49 1h9cA8 ILE 60 HG13 -0.06 0.18 0.04 -0.04 1.21 1.33 1h9cA8 ILE 60 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1h9cA8 ILE 60 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.73 1h9cA8 ALA 61 H 0.02 0.38 -0.46 -0.55 8.40 7.79 1h9cA8 ALA 61 HA -0.05 0.07 0.24 -0.75 4.34 3.84 1h9cA8 ALA 61 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 1h9cA8 TYR 62 H 0.22 0.14 -0.18 -0.55 8.29 7.92 1h9cA8 TYR 62 HA -0.01 0.11 0.43 -0.75 4.56 4.34 1h9cA8 TYR 62 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 1h9cA8 TYR 62 HB3 -0.01 0.01 0.10 -0.04 2.98 3.04 1h9cA8 TYR 62 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.08 1h9cA8 TYR 62 HE2 -0.00 0.08 0.04 -0.04 6.85 6.93 1h9cA8 MET 63 H -0.53 0.29 -0.45 -0.55 8.47 7.23 1h9cA8 MET 63 HA -0.17 0.08 0.46 -0.75 4.52 4.13 1h9cA8 MET 63 HB2 -0.36 0.31 0.11 -0.04 2.15 2.17 1h9cA8 MET 63 HB3 -0.22 -0.04 0.08 -0.04 2.03 1.81 1h9cA8 MET 63 HG2 -0.29 0.03 -0.02 -0.04 2.63 2.31 1h9cA8 MET 63 HG3 -1.35 -0.08 -0.08 -0.04 2.56 1.02 1h9cA8 MET 63 HE3 -0.08 0.00 -0.02 -0.04 2.10 1.97 1h9cA8 LEU 64 H -0.09 0.41 -0.35 -0.55 8.37 7.79 1h9cA8 LEU 64 HA -0.06 0.00 0.23 -0.75 4.35 3.76 1h9cA8 LEU 64 HB2 -0.04 -0.06 0.06 -0.04 1.64 1.56 1h9cA8 LEU 64 HB3 -0.02 0.12 0.14 -0.04 1.64 1.84 1h9cA8 LEU 64 HG -0.02 0.00 -0.22 -0.04 1.64 1.36 1h9cA8 LEU 64 HD13 -0.02 0.05 -0.19 -0.04 0.93 0.73 1h9cA8 LEU 64 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1h9cA8 PRO 65 HA -0.02 0.10 0.25 -0.51 4.44 4.26 1h9cA8 PRO 65 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 1h9cA8 PRO 65 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1h9cA8 PRO 65 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1h9cA8 PRO 65 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1h9cA8 PRO 65 HD2 -0.02 0.11 -0.29 -0.04 3.68 3.44 1h9cA8 PRO 65 HD3 -0.00 0.11 0.08 -0.04 3.65 3.80 1h9cA8 GLU 66 H -0.04 0.21 -0.38 -0.55 8.60 7.85 1h9cA8 GLU 66 HA -0.03 0.09 0.29 -0.75 4.29 3.89 1h9cA8 GLU 66 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1h9cA8 GLU 66 HB3 -0.06 0.06 0.09 -0.04 1.99 2.05 1h9cA8 GLU 66 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1h9cA8 GLU 66 HG3 -0.03 0.00 -0.03 -0.04 2.34 2.24 1h9cA8 ILE 67 H -0.07 0.62 0.05 -0.55 8.25 8.30 1h9cA8 ILE 67 HA -0.09 0.01 0.47 -0.75 4.18 3.82 1h9cA8 ILE 67 HB -0.10 0.10 0.02 -0.04 1.89 1.87 1h9cA8 ILE 67 HG12 -0.15 -0.03 -0.05 -0.04 1.49 1.21 1h9cA8 ILE 67 HG13 -0.12 -0.02 -0.03 -0.04 1.21 1.00 1h9cA8 ILE 67 HG23 -0.15 0.01 -0.14 -0.04 0.93 0.60 1h9cA8 ILE 67 HD13 -0.18 -0.03 -0.09 -0.04 0.88 0.54 1h9cA8 GLN 68 H -0.05 0.58 -0.11 -0.55 8.47 8.34 1h9cA8 GLN 68 HA -0.03 0.21 0.42 -0.75 4.36 4.20 1h9cA8 GLN 68 HB2 -0.03 0.18 0.08 -0.04 2.15 2.34 1h9cA8 GLN 68 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 1h9cA8 GLN 68 HG2 -0.02 -0.01 0.07 -0.04 2.40 2.40 1h9cA8 GLN 68 HG3 -0.01 -0.09 0.00 -0.04 2.39 2.24 1h9cA8 GLN 68 HE21 -0.01 -0.10 0.16 -0.04 6.97 6.98 1h9cA8 GLN 68 HE22 -0.01 0.13 0.15 -0.04 7.69 7.91 1h9cA8 ARG 69 H -0.03 0.30 -0.27 -0.55 8.46 7.90 1h9cA8 ARG 69 HA -0.02 0.02 0.32 -0.75 4.34 3.90 1h9cA8 ARG 69 HB2 -0.02 0.20 0.19 -0.04 1.90 2.22 1h9cA8 ARG 69 HB3 -0.03 0.12 0.15 -0.04 1.80 2.00 1h9cA8 ARG 69 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.64 1h9cA8 ARG 69 HG3 -0.01 -0.07 0.00 -0.04 1.67 1.55 1h9cA8 ARG 69 HD2 -0.02 -0.01 -0.12 -0.04 3.22 3.04 1h9cA8 ARG 69 HD3 -0.02 0.04 -0.21 -0.04 3.22 3.00 1h9cA8 LEU 70 H -0.04 0.41 -0.16 -0.55 8.37 8.03 1h9cA8 LEU 70 HA -0.03 -0.03 0.48 -0.75 4.35 4.01 1h9cA8 LEU 70 HB2 -0.07 0.06 0.15 -0.04 1.64 1.75 1h9cA8 LEU 70 HB3 -0.06 -0.05 -0.13 -0.04 1.64 1.36 1h9cA8 LEU 70 HG -0.04 0.10 0.06 -0.04 1.64 1.71 1h9cA8 LEU 70 HD13 -0.07 -0.06 -0.10 -0.04 0.93 0.66 1h9cA8 LEU 70 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 1h9cA8 LEU 71 H -0.04 0.42 -0.43 -0.55 8.37 7.78 1h9cA8 LEU 71 HA -0.03 0.09 0.73 -0.75 4.35 4.38 1h9cA8 LEU 71 HB2 -0.05 0.07 0.14 -0.04 1.64 1.76 1h9cA8 LEU 71 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.54 1h9cA8 LEU 71 HG -0.07 -0.17 -0.38 -0.04 1.64 0.98 1h9cA8 LEU 71 HD13 -0.10 0.04 -0.07 -0.04 0.93 0.75 1h9cA8 LEU 71 HD23 -0.04 0.05 -0.17 -0.04 0.89 0.68 1h9cA8 PRO 72 HA -0.02 0.22 0.57 -0.51 4.44 4.70 1h9cA8 PRO 72 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.22 1h9cA8 PRO 72 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1h9cA8 PRO 72 HG2 -0.01 -0.05 0.07 -0.04 2.03 1.99 1h9cA8 PRO 72 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1h9cA8 PRO 72 HD2 -0.02 0.10 0.03 -0.04 3.68 3.75 1h9cA8 PRO 72 HD3 -0.02 0.31 -0.46 -0.04 3.65 3.45 1h9cA8 ASN 73 H -0.01 0.12 -0.12 -0.55 8.53 7.97 1h9cA8 ASN 73 HA -0.01 0.08 0.37 -0.75 4.76 4.45 1h9cA8 ASN 73 HB2 -0.01 0.02 0.00 -0.04 2.88 2.85 1h9cA8 ASN 73 HB3 -0.01 0.02 0.13 -0.04 2.79 2.89 1h9cA8 ASN 73 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1h9cA8 ASN 73 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1h9cA8 LYS 74 H -0.01 0.29 -0.80 -0.55 8.42 7.34 1h9cA8 LYS 74 HA -0.01 0.25 0.83 -0.75 4.32 4.64 1h9cA8 LYS 74 HB2 -0.01 0.01 -0.09 -0.04 1.87 1.74 1h9cA8 LYS 74 HB3 -0.00 -0.00 -0.16 -0.04 1.79 1.58 1h9cA8 LYS 74 HG2 -0.01 -0.23 -0.33 -0.04 1.46 0.84 1h9cA8 LYS 74 HG3 -0.01 0.12 -0.13 -0.04 1.46 1.41 1h9cA8 LYS 74 HD2 -0.01 0.31 0.03 -0.04 1.69 1.98 1h9cA8 LYS 74 HD3 -0.01 0.14 -0.15 -0.04 1.68 1.62 1h9cA8 LYS 74 HE2 -0.01 -0.20 -0.08 -0.04 2.99 2.65 1h9cA8 LYS 74 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1h9cA8 PRO 75 HA -0.00 0.05 0.68 -0.51 4.44 4.66 1h9cA8 PRO 75 HB2 0.01 -0.11 0.05 -0.04 2.28 2.19 1h9cA8 PRO 75 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1h9cA8 PRO 75 HG2 0.01 0.01 0.24 -0.04 2.03 2.25 1h9cA8 PRO 75 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 1h9cA8 PRO 75 HD2 -0.00 0.19 0.18 -0.04 3.68 4.00 1h9cA8 PRO 75 HD3 -0.00 0.16 0.03 -0.04 3.65 3.79 1h9cA8 VAL 76 H -0.00 0.25 0.14 -0.55 8.24 8.08 1h9cA8 VAL 76 HA 0.02 0.22 0.91 -0.75 4.13 4.53 1h9cA8 VAL 76 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 1h9cA8 VAL 76 HG13 -0.03 -0.05 -0.20 -0.04 0.97 0.65 1h9cA8 VAL 76 HG23 -0.02 0.10 -0.25 -0.04 0.95 0.73 1h9cA8 GLU 77 H 0.03 0.71 0.23 -0.55 8.60 9.03 1h9cA8 GLU 77 HA 0.01 0.13 0.78 -0.75 4.29 4.45 1h9cA8 GLU 77 HB2 0.03 0.04 -0.03 -0.04 2.09 2.09 1h9cA8 GLU 77 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.93 1h9cA8 GLU 77 HG2 0.01 0.02 -0.39 -0.04 2.34 1.94 1h9cA8 GLU 77 HG3 0.02 0.02 -0.11 -0.04 2.34 2.23 1h9cA8 VAL 78 H 0.01 0.20 0.13 -0.55 8.24 8.03 1h9cA8 VAL 78 HA 0.01 0.09 0.91 -0.75 4.13 4.39 1h9cA8 VAL 78 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 1h9cA8 VAL 78 HG13 -0.02 0.04 -0.21 -0.04 0.97 0.74 1h9cA8 VAL 78 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1h9cA8 ILE 79 H 0.01 0.70 0.21 -0.55 8.25 8.62 1h9cA8 ILE 79 HA 0.05 0.01 0.53 -0.75 4.18 4.01 1h9cA8 ILE 79 HB 0.03 -0.03 0.09 -0.04 1.89 1.94 1h9cA8 ILE 79 HG12 0.08 0.02 -0.09 -0.04 1.49 1.47 1h9cA8 ILE 79 HG13 0.06 0.01 -0.06 -0.04 1.21 1.18 1h9cA8 ILE 79 HG23 0.16 0.02 -0.16 -0.04 0.93 0.91 1h9cA8 ILE 79 HD13 0.13 -0.02 -0.25 -0.04 0.88 0.70 1h9cA8 ASP 80 H 0.04 0.16 0.16 -0.55 8.40 8.21 1h9cA8 ASP 80 HA 0.02 0.09 0.47 -0.75 4.63 4.45 1h9cA8 ASP 80 HB2 0.03 0.17 0.16 -0.04 2.71 3.03 1h9cA8 ASP 80 HB3 0.04 -0.07 0.17 -0.04 2.70 2.79 1h9cA8 SER 81 H 0.02 0.24 0.22 -0.55 8.46 8.40 1h9cA8 SER 81 HA 0.04 0.09 0.35 -0.75 4.49 4.22 1h9cA8 SER 81 HB2 0.03 0.00 0.14 -0.04 3.95 4.07 1h9cA8 SER 81 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 1h9cA8 LEU 82 H 0.05 0.08 -0.19 -0.55 8.37 7.76 1h9cA8 LEU 82 HA 0.05 0.14 0.45 -0.75 4.35 4.24 1h9cA8 LEU 82 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 1h9cA8 LEU 82 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 1h9cA8 LEU 82 HG 0.03 -0.01 -0.22 -0.04 1.64 1.40 1h9cA8 LEU 82 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 1h9cA8 LEU 82 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1h9cA8 LEU 83 H 0.06 0.08 -0.15 -0.55 8.37 7.80 1h9cA8 LEU 83 HA 0.03 0.07 0.35 -0.75 4.35 4.05 1h9cA8 LEU 83 HB2 0.07 0.10 0.06 -0.04 1.64 1.83 1h9cA8 LEU 83 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 1h9cA8 LEU 83 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 1h9cA8 LEU 83 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1h9cA8 LEU 83 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1h9cA8 TYR 84 H 0.17 0.47 -0.32 -0.55 8.29 8.07 1h9cA8 TYR 84 HA 0.01 0.00 0.38 -0.75 4.56 4.20 1h9cA8 TYR 84 HB2 0.02 0.04 -0.05 -0.04 3.06 3.03 1h9cA8 TYR 84 HB3 0.02 0.15 0.10 -0.04 2.98 3.21 1h9cA8 TYR 84 HD2 0.02 0.05 -0.10 -0.04 7.15 7.08 1h9cA8 TYR 84 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1h9cA8 GLY 85 H 0.14 0.40 -0.14 -0.55 8.43 8.29 1h9cA8 GLY 85 HA2 0.06 0.05 0.33 -0.51 4.01 3.94 1h9cA8 GLY 85 HA3 0.03 0.02 0.37 -0.51 4.01 3.91 1h9cA8 LYS 86 H 0.02 0.52 -0.05 -0.55 8.42 8.35 1h9cA8 LYS 86 HA -0.01 0.06 0.40 -0.75 4.32 4.02 1h9cA8 LYS 86 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.79 1h9cA8 LYS 86 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.68 1h9cA8 LYS 86 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1h9cA8 LYS 86 HG3 0.02 0.16 0.06 -0.04 1.46 1.66 1h9cA8 LYS 86 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1h9cA8 LYS 86 HD3 0.01 -0.07 -0.10 -0.04 1.68 1.49 1h9cA8 LYS 86 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 1h9cA8 LYS 86 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1h9cA8 VAL 87 H -0.05 0.13 -0.74 -0.55 8.24 7.03 1h9cA8 VAL 87 HA -0.10 0.02 0.28 -0.75 4.13 3.58 1h9cA8 VAL 87 HB -0.06 0.12 0.21 -0.04 2.12 2.35 1h9cA8 VAL 87 HG13 -0.09 -0.06 -0.02 -0.04 0.97 0.77 1h9cA8 VAL 87 HG23 -0.15 0.06 -0.13 -0.04 0.95 0.69 1h9cA8 ASP 88 H -0.01 0.55 0.00 -0.55 8.40 8.39 1h9cA8 ASP 88 HA 0.00 0.19 0.83 -0.75 4.63 4.89 1h9cA8 ASP 88 HB2 0.00 0.11 -0.03 -0.04 2.71 2.76 1h9cA8 ASP 88 HB3 0.01 -0.07 0.20 -0.04 2.70 2.80 1h9cA8 GLY 89 H 0.00 0.39 -0.05 -0.55 8.43 8.23 1h9cA8 GLY 89 HA2 0.01 0.10 0.25 -0.51 4.01 3.86 1h9cA8 GLY 89 HA3 0.01 0.08 0.37 -0.51 4.01 3.97 1h9cA8 LEU 90 H 0.03 0.13 -0.17 -0.55 8.37 7.81 1h9cA8 LEU 90 HA 0.04 0.14 0.23 -0.75 4.35 4.00 1h9cA8 LEU 90 HB2 0.08 0.05 0.04 -0.04 1.64 1.77 1h9cA8 LEU 90 HB3 0.02 -0.04 0.01 -0.04 1.64 1.60 1h9cA8 LEU 90 HG -0.05 -0.01 -0.20 -0.04 1.64 1.34 1h9cA8 LEU 90 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 1h9cA8 LEU 90 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.76 1h9cA8 GLY 91 H 0.01 0.04 -0.31 -0.55 8.43 7.63 1h9cA8 GLY 91 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 1h9cA8 GLY 91 HA3 -0.00 0.10 0.39 -0.51 4.01 3.99 1h9cA8 VAL 92 H 0.02 0.41 -0.23 -0.55 8.24 7.90 1h9cA8 VAL 92 HA 0.03 -0.00 0.29 -0.75 4.13 3.69 1h9cA8 VAL 92 HB 0.03 0.17 0.08 -0.04 2.12 2.37 1h9cA8 VAL 92 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.85 1h9cA8 VAL 92 HG23 0.05 0.04 -0.07 -0.04 0.95 0.93 1h9cA8 LEU 93 H 0.02 0.49 -0.13 -0.55 8.37 8.21 1h9cA8 LEU 93 HA 0.02 0.04 0.37 -0.75 4.35 4.02 1h9cA8 LEU 93 HB2 0.03 0.05 0.12 -0.04 1.64 1.79 1h9cA8 LEU 93 HB3 0.02 0.08 -0.02 -0.04 1.64 1.67 1h9cA8 LEU 93 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 1h9cA8 LEU 93 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 1h9cA8 LEU 93 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 1h9cA8 LYS 94 H 0.00 0.51 -0.19 -0.55 8.42 8.18 1h9cA8 LYS 94 HA -0.01 0.07 0.41 -0.75 4.32 4.04 1h9cA8 LYS 94 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 1h9cA8 LYS 94 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.70 1h9cA8 LYS 94 HG2 -0.04 0.01 0.01 -0.04 1.46 1.39 1h9cA8 LYS 94 HG3 -0.04 0.06 0.02 -0.04 1.46 1.46 1h9cA8 LYS 94 HD2 -0.05 -0.05 -0.10 -0.04 1.69 1.45 1h9cA8 LYS 94 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.55 1h9cA8 LYS 94 HE2 -0.11 0.03 -0.03 -0.04 2.99 2.83 1h9cA8 LYS 94 HE3 -0.16 0.00 -0.06 -0.04 2.99 2.74 1h9cA8 ALA 95 H 0.01 0.38 -0.19 -0.55 8.40 8.05 1h9cA8 ALA 95 HA 0.01 0.06 0.45 -0.75 4.34 4.11 1h9cA8 ALA 95 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1h9cA8 ALA 96 H 0.02 0.53 -0.22 -0.55 8.40 8.18 1h9cA8 ALA 96 HA 0.02 0.02 0.21 -0.75 4.34 3.84 1h9cA8 ALA 96 HB3 0.03 0.04 0.05 -0.04 1.41 1.48 1h9cA8 VAL 97 H 0.01 0.54 -0.11 -0.55 8.24 8.12 1h9cA8 VAL 97 HA 0.00 0.04 0.34 -0.75 4.13 3.76 1h9cA8 VAL 97 HB 0.00 0.24 0.15 -0.04 2.12 2.47 1h9cA8 VAL 97 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.90 1h9cA8 VAL 97 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.90 1h9cA8 ALA 98 H 0.00 0.37 -0.39 -0.55 8.40 7.84 1h9cA8 ALA 98 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1h9cA8 ALA 98 HB3 0.00 0.06 0.12 -0.04 1.41 1.56 1h9cA8 ALA 99 H 0.01 0.40 -0.25 -0.55 8.40 8.01 1h9cA8 ALA 99 HA 0.01 0.01 0.33 -0.75 4.34 3.93 1h9cA8 ALA 99 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1h9cA8 ILE 100 H 0.01 0.36 -0.16 -0.55 8.25 7.91 1h9cA8 ILE 100 HA 0.00 0.16 0.44 -0.75 4.18 4.03 1h9cA8 ILE 100 HB 0.00 0.06 0.13 -0.04 1.89 2.04 1h9cA8 ILE 100 HG12 0.00 0.06 -0.17 -0.04 1.49 1.34 1h9cA8 ILE 100 HG13 0.01 0.15 0.01 -0.04 1.21 1.33 1h9cA8 ILE 100 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1h9cA8 ILE 100 HD13 0.00 -0.05 -0.18 -0.04 0.88 0.61 1h9cA8 LYS 101 H 0.00 0.58 -0.09 -0.55 8.42 8.37 1h9cA8 LYS 101 HA 0.00 0.02 0.38 -0.75 4.32 3.97 1h9cA8 LYS 101 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 1h9cA8 LYS 101 HB3 -0.00 -0.08 -0.01 -0.04 1.79 1.65 1h9cA8 LYS 101 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 1h9cA8 LYS 101 HG3 -0.00 0.20 0.06 -0.04 1.46 1.68 1h9cA8 LYS 101 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1h9cA8 LYS 101 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1h9cA8 LYS 101 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1h9cA8 LYS 101 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1h9cA8 LYS 102 H 0.00 0.46 -0.27 -0.55 8.42 8.05 1h9cA8 LYS 102 HA 0.00 -0.04 0.34 -0.75 4.32 3.87 1h9cA8 LYS 102 HB2 0.00 0.22 0.15 -0.04 1.87 2.20 1h9cA8 LYS 102 HB3 0.00 0.06 0.08 -0.04 1.79 1.89 1h9cA8 LYS 102 HG2 0.00 0.00 -0.06 -0.04 1.46 1.36 1h9cA8 LYS 102 HG3 0.00 0.11 0.05 -0.04 1.46 1.58 1h9cA8 LYS 102 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1h9cA8 LYS 102 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 1h9cA8 LYS 102 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1h9cA8 LYS 102 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 1h9cA8 ALA 103 H 0.00 0.43 -0.16 -0.55 8.40 8.13 1h9cA8 ALA 103 HA -0.00 -0.02 0.39 -0.75 4.34 3.95 1h9cA8 ALA 103 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1h9cA8 ALA 104 H 0.00 0.43 -0.25 -0.55 8.40 8.03 1h9cA8 ALA 104 HA -0.00 0.00 0.60 -0.75 4.34 4.18 1h9cA8 ALA 104 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1h9cA8 ALA 105 H -0.00 0.56 -0.21 -0.55 8.40 8.20 1h9cA8 ALA 105 HA -0.00 0.16 0.28 -0.75 4.34 4.03 1h9cA8 ALA 105 HB3 -0.00 0.01 0.19 -0.04 1.41 1.57 1h9cA8 ASN 106 H -0.00 0.42 0.09 -0.55 8.53 8.50 1h9cA8 ASN 106 HA -0.00 0.08 -0.00 -0.75 4.76 4.08 1h9cA8 ASN 106 HB2 -0.00 0.21 -0.21 -0.04 2.88 2.84 1h9cA8 ASN 106 HB3 -0.00 -0.06 -0.11 -0.04 2.79 2.57 1h9cA8 ASN 106 HD21 -0.00 0.33 0.23 -0.04 7.03 7.55 1h9cA8 ASN 106 HD22 -0.00 -0.08 0.05 -0.04 7.74 7.67