============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 30 1.000 -8.105 -6.947 -1.141 -99.200 -91.000 PHE 35 1.000 2.316 -8.302 -5.787 -99.200 -91.000 TYR 40 0.840 0.498 -9.872 -11.657 -99.200 -91.000 TYR 56 0.840 0.506 8.264 -8.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1af8A9 MET 1 HA 0.02 -0.02 0.17 -0.75 4.52 3.93 1af8A9 MET 1 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.07 1af8A9 MET 1 HB3 0.02 -0.01 -0.08 -0.04 2.03 1.92 1af8A9 MET 1 HG2 0.01 0.01 0.02 -0.04 2.63 2.64 1af8A9 MET 1 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 1af8A9 MET 1 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1af8A9 ALA 2 H 0.03 0.16 0.00 -0.55 8.40 8.04 1af8A9 ALA 2 HA 0.05 0.16 0.90 -0.75 4.34 4.69 1af8A9 ALA 2 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1af8A9 THR 3 H 0.03 0.20 -0.03 -0.55 8.28 7.93 1af8A9 THR 3 HA 0.05 0.24 0.87 -0.75 4.39 4.79 1af8A9 THR 3 HB 0.01 -0.01 -0.06 -0.04 4.32 4.21 1af8A9 THR 3 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1af8A9 LEU 4 H 0.02 0.05 0.17 -0.55 8.37 8.06 1af8A9 LEU 4 HA -0.05 0.27 0.76 -0.75 4.35 4.57 1af8A9 LEU 4 HB2 -0.01 -0.05 -0.03 -0.04 1.64 1.52 1af8A9 LEU 4 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 1af8A9 LEU 4 HG -0.01 0.15 -0.54 -0.04 1.64 1.20 1af8A9 LEU 4 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1af8A9 LEU 4 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 1af8A9 LEU 5 H -0.09 0.23 0.03 -0.55 8.37 8.00 1af8A9 LEU 5 HA -0.02 0.16 0.80 -0.75 4.35 4.53 1af8A9 LEU 5 HB2 -0.14 0.02 0.13 -0.04 1.64 1.61 1af8A9 LEU 5 HB3 -0.06 -0.00 0.14 -0.04 1.64 1.67 1af8A9 LEU 5 HG -0.26 0.01 -0.15 -0.04 1.64 1.20 1af8A9 LEU 5 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 1af8A9 LEU 5 HD23 -0.38 0.02 -0.31 -0.04 0.89 0.18 1af8A9 THR 6 H 0.01 0.29 -0.12 -0.55 8.28 7.91 1af8A9 THR 6 HA 0.00 0.25 0.67 -0.75 4.39 4.56 1af8A9 THR 6 HB 0.02 -0.04 0.16 -0.04 4.32 4.42 1af8A9 THR 6 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 1af8A9 THR 7 H 0.04 0.24 0.15 -0.55 8.28 8.16 1af8A9 THR 7 HA 0.09 0.08 0.39 -0.75 4.39 4.20 1af8A9 THR 7 HB 0.14 0.02 0.09 -0.04 4.32 4.53 1af8A9 THR 7 HG23 0.20 0.03 -0.07 -0.04 1.22 1.34 1af8A9 ASP 8 H 0.08 0.10 -0.13 -0.55 8.40 7.90 1af8A9 ASP 8 HA 0.06 0.10 0.36 -0.75 4.63 4.39 1af8A9 ASP 8 HB2 0.04 -0.03 0.03 -0.04 2.71 2.71 1af8A9 ASP 8 HB3 0.02 0.09 0.00 -0.04 2.70 2.77 1af8A9 ASP 9 H 0.05 0.06 -0.59 -0.55 8.40 7.37 1af8A9 ASP 9 HA 0.03 0.12 0.42 -0.75 4.63 4.45 1af8A9 ASP 9 HB2 0.03 -0.05 0.18 -0.04 2.71 2.83 1af8A9 ASP 9 HB3 0.03 0.14 0.12 -0.04 2.70 2.95 1af8A9 LEU 10 H 0.06 0.42 -0.07 -0.55 8.37 8.23 1af8A9 LEU 10 HA 0.05 0.05 0.35 -0.75 4.35 4.04 1af8A9 LEU 10 HB2 0.09 -0.03 0.04 -0.04 1.64 1.70 1af8A9 LEU 10 HB3 0.06 0.03 0.06 -0.04 1.64 1.75 1af8A9 LEU 10 HG 0.16 0.27 -0.02 -0.04 1.64 2.01 1af8A9 LEU 10 HD13 0.19 -0.03 -0.21 -0.04 0.93 0.84 1af8A9 LEU 10 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 1af8A9 ARG 11 H 0.06 0.34 -0.57 -0.55 8.46 7.74 1af8A9 ARG 11 HA 0.01 0.03 0.41 -0.75 4.34 4.03 1af8A9 ARG 11 HB2 -0.02 0.11 0.09 -0.04 1.90 2.04 1af8A9 ARG 11 HB3 -0.06 0.08 0.07 -0.04 1.80 1.85 1af8A9 ARG 11 HG2 -0.18 -0.05 0.01 -0.04 1.67 1.40 1af8A9 ARG 11 HG3 -0.58 0.00 -0.04 -0.04 1.67 1.00 1af8A9 ARG 11 HD2 -0.14 0.04 -0.11 -0.04 3.22 2.97 1af8A9 ARG 11 HD3 -0.25 -0.03 -0.08 -0.04 3.22 2.82 1af8A9 ARG 12 H -0.00 0.55 -0.01 -0.55 8.46 8.44 1af8A9 ARG 12 HA -0.02 0.02 0.37 -0.75 4.34 3.96 1af8A9 ARG 12 HB2 -0.00 0.08 0.16 -0.04 1.90 2.10 1af8A9 ARG 12 HB3 0.01 0.07 0.02 -0.04 1.80 1.86 1af8A9 ARG 12 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 1af8A9 ARG 12 HG3 -0.00 -0.05 0.09 -0.04 1.67 1.66 1af8A9 ARG 12 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1af8A9 ARG 12 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.17 1af8A9 ALA 13 H 0.01 0.34 -0.57 -0.55 8.40 7.63 1af8A9 ALA 13 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1af8A9 ALA 13 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 1af8A9 LEU 14 H -0.03 0.43 -0.23 -0.55 8.37 8.00 1af8A9 LEU 14 HA -0.22 0.04 0.48 -0.75 4.35 3.90 1af8A9 LEU 14 HB2 -0.02 0.15 0.19 -0.04 1.64 1.92 1af8A9 LEU 14 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1af8A9 LEU 14 HG -0.20 -0.02 -0.04 -0.04 1.64 1.34 1af8A9 LEU 14 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.95 1af8A9 LEU 14 HD23 -0.59 -0.02 -0.03 -0.04 0.89 0.21 1af8A9 VAL 15 H -0.01 0.35 -0.32 -0.55 8.24 7.70 1af8A9 VAL 15 HA 0.02 0.05 0.55 -0.75 4.13 4.00 1af8A9 VAL 15 HB -0.01 0.11 0.01 -0.04 2.12 2.19 1af8A9 VAL 15 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1af8A9 VAL 15 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.75 1af8A9 GLU 16 H 0.00 0.28 -0.34 -0.55 8.60 8.00 1af8A9 GLU 16 HA 0.01 0.07 0.40 -0.75 4.29 4.02 1af8A9 GLU 16 HB2 0.00 0.16 0.19 -0.04 2.09 2.39 1af8A9 GLU 16 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 1af8A9 GLU 16 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 1af8A9 GLU 16 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1af8A9 CYS 17 H 0.04 0.23 -0.27 -0.55 8.50 7.96 1af8A9 CYS 17 HA 0.05 0.16 0.55 -0.75 4.58 4.59 1af8A9 CYS 17 HB2 0.12 0.02 0.06 -0.04 2.97 3.13 1af8A9 CYS 17 HB3 0.20 0.01 0.14 -0.04 2.97 3.27 1af8A9 ALA 18 H 0.05 0.22 -1.05 -0.55 8.40 7.07 1af8A9 ALA 18 HA 0.02 0.12 0.65 -0.75 4.34 4.37 1af8A9 ALA 18 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1af8A9 GLY 19 H 0.01 0.26 -0.11 -0.55 8.43 8.04 1af8A9 GLY 19 HA2 -0.01 0.13 0.39 -0.51 4.01 4.02 1af8A9 GLY 19 HA3 -0.01 -0.07 0.35 -0.51 4.01 3.78 1af8A9 GLU 20 H -0.01 -0.03 0.09 -0.55 8.60 8.11 1af8A9 GLU 20 HA -0.00 0.26 0.92 -0.75 4.29 4.71 1af8A9 GLU 20 HB2 -0.01 0.02 -0.10 -0.04 2.09 1.97 1af8A9 GLU 20 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.01 1af8A9 GLU 20 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.20 1af8A9 GLU 20 HG3 -0.00 0.06 0.11 -0.04 2.34 2.46 1af8A9 THR 21 H -0.01 0.07 0.08 -0.55 8.28 7.87 1af8A9 THR 21 HA -0.01 0.03 0.45 -0.75 4.39 4.10 1af8A9 THR 21 HB -0.01 0.30 0.12 -0.04 4.32 4.69 1af8A9 THR 21 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1af8A9 ASP 22 H -0.01 0.20 0.08 -0.55 8.40 8.12 1af8A9 ASP 22 HA -0.01 0.21 0.67 -0.75 4.63 4.74 1af8A9 ASP 22 HB2 -0.01 -0.00 0.04 -0.04 2.71 2.69 1af8A9 ASP 22 HB3 -0.01 0.01 0.16 -0.04 2.70 2.82 1af8A9 GLY 23 H -0.02 0.03 -0.35 -0.55 8.43 7.55 1af8A9 GLY 23 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 1af8A9 GLY 23 HA3 -0.01 0.15 0.59 -0.51 4.01 4.22 1af8A9 THR 24 H -0.01 0.39 -0.24 -0.55 8.28 7.88 1af8A9 THR 24 HA -0.02 -0.06 0.35 -0.75 4.39 3.91 1af8A9 THR 24 HB -0.05 0.16 0.09 -0.04 4.32 4.47 1af8A9 THR 24 HG23 -0.08 -0.06 -0.00 -0.04 1.22 1.03 1af8A9 ASP 25 H -0.00 0.09 0.11 -0.55 8.40 8.05 1af8A9 ASP 25 HA -0.00 0.29 0.82 -0.75 4.63 4.98 1af8A9 ASP 25 HB2 0.00 0.02 -0.10 -0.04 2.71 2.60 1af8A9 ASP 25 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 1af8A9 LEU 26 H -0.00 0.14 -0.07 -0.55 8.37 7.89 1af8A9 LEU 26 HA 0.05 0.15 0.69 -0.75 4.35 4.48 1af8A9 LEU 26 HB2 0.10 -0.12 0.03 -0.04 1.64 1.61 1af8A9 LEU 26 HB3 0.05 0.17 -0.11 -0.04 1.64 1.71 1af8A9 LEU 26 HG 0.04 -0.07 0.16 -0.04 1.64 1.73 1af8A9 LEU 26 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.03 1af8A9 LEU 26 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 1af8A9 SER 27 H 0.07 0.24 -0.03 -0.55 8.46 8.20 1af8A9 SER 27 HA -0.04 0.21 0.76 -0.75 4.49 4.66 1af8A9 SER 27 HB2 -0.04 0.04 -0.12 -0.04 3.95 3.78 1af8A9 SER 27 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 1af8A9 GLY 28 H 0.30 -0.00 -0.30 -0.55 8.43 7.88 1af8A9 GLY 28 HA2 0.12 0.27 0.81 -0.51 4.01 4.70 1af8A9 GLY 28 HA3 0.08 -0.02 0.30 -0.51 4.01 3.87 1af8A9 ASP 29 H 0.03 0.01 0.06 -0.55 8.40 7.95 1af8A9 ASP 29 HA -0.40 0.27 0.75 -0.75 4.63 4.50 1af8A9 ASP 29 HB2 -0.06 -0.10 0.17 -0.04 2.71 2.68 1af8A9 ASP 29 HB3 -0.15 -0.02 -0.00 -0.04 2.70 2.49 1af8A9 PHE 30 H 0.03 0.09 0.07 -0.55 8.34 7.97 1af8A9 PHE 30 HA 0.03 0.01 0.28 -0.75 4.62 4.18 1af8A9 PHE 30 HB2 0.04 0.01 0.18 -0.04 3.15 3.33 1af8A9 PHE 30 HB3 0.02 0.04 -0.01 -0.04 3.06 3.07 1af8A9 PHE 30 HD2 0.03 -0.19 -0.32 -0.04 7.28 6.76 1af8A9 PHE 30 HE2 0.02 0.04 -0.47 -0.04 7.38 6.92 1af8A9 PHE 30 HZ 0.01 -0.08 -0.23 -0.04 7.32 6.98 1af8A9 LEU 31 H -0.14 0.03 -0.69 -0.55 8.37 7.02 1af8A9 LEU 31 HA 0.04 0.09 0.86 -0.75 4.35 4.59 1af8A9 LEU 31 HB2 -0.21 0.04 0.09 -0.04 1.64 1.51 1af8A9 LEU 31 HB3 -0.09 -0.17 0.15 -0.04 1.64 1.50 1af8A9 LEU 31 HG -0.41 0.21 -0.57 -0.04 1.64 0.82 1af8A9 LEU 31 HD13 -0.33 -0.01 -0.00 -0.04 0.93 0.54 1af8A9 LEU 31 HD23 0.08 -0.04 -0.07 -0.04 0.89 0.82 1af8A9 ASP 32 H 0.05 -0.03 -0.04 -0.55 8.40 7.83 1af8A9 ASP 32 HA -0.01 0.26 0.88 -0.75 4.63 5.00 1af8A9 ASP 32 HB2 0.02 -0.10 0.01 -0.04 2.71 2.61 1af8A9 ASP 32 HB3 0.01 0.11 -0.04 -0.04 2.70 2.75 1af8A9 LEU 33 H 0.07 0.02 0.08 -0.55 8.37 8.00 1af8A9 LEU 33 HA 0.08 0.24 0.75 -0.75 4.35 4.66 1af8A9 LEU 33 HB2 0.06 0.22 0.18 -0.04 1.64 2.06 1af8A9 LEU 33 HB3 0.04 0.10 -0.08 -0.04 1.64 1.66 1af8A9 LEU 33 HG 0.07 -0.06 -0.18 -0.04 1.64 1.43 1af8A9 LEU 33 HD13 0.04 0.05 0.00 -0.04 0.93 0.98 1af8A9 LEU 33 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.77 1af8A9 ARG 34 H 0.15 0.02 0.03 -0.55 8.46 8.11 1af8A9 ARG 34 HA 0.15 0.11 0.38 -0.75 4.34 4.23 1af8A9 ARG 34 HB2 0.23 -0.02 0.16 -0.04 1.90 2.22 1af8A9 ARG 34 HB3 0.39 0.04 -0.00 -0.04 1.80 2.19 1af8A9 ARG 34 HG2 0.14 -0.03 0.10 -0.04 1.67 1.84 1af8A9 ARG 34 HG3 0.21 0.14 0.08 -0.04 1.67 2.07 1af8A9 ARG 34 HD2 0.14 -0.00 -0.10 -0.04 3.22 3.22 1af8A9 ARG 34 HD3 0.10 -0.04 0.03 -0.04 3.22 3.27 1af8A9 PHE 35 H 0.42 0.02 -0.27 -0.55 8.34 7.96 1af8A9 PHE 35 HA 0.15 0.08 0.59 -0.75 4.62 4.68 1af8A9 PHE 35 HB2 0.05 0.17 -0.04 -0.04 3.15 3.29 1af8A9 PHE 35 HB3 0.07 0.24 -0.03 -0.04 3.06 3.30 1af8A9 PHE 35 HD2 0.05 0.05 -0.12 -0.04 7.28 7.22 1af8A9 PHE 35 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.25 1af8A9 PHE 35 HZ -0.08 -0.01 -0.04 -0.04 7.32 7.15 1af8A9 GLU 36 H 0.20 -0.01 -0.26 -0.55 8.60 7.98 1af8A9 GLU 36 HA 0.10 0.14 0.70 -0.75 4.29 4.47 1af8A9 GLU 36 HB2 0.08 -0.05 0.21 -0.04 2.09 2.30 1af8A9 GLU 36 HB3 0.06 0.02 0.21 -0.04 1.99 2.24 1af8A9 GLU 36 HG2 0.09 0.03 -0.03 -0.04 2.34 2.39 1af8A9 GLU 36 HG3 0.10 0.07 0.03 -0.04 2.34 2.49 1af8A9 ASP 37 H 0.06 0.08 -0.44 -0.55 8.40 7.56 1af8A9 ASP 37 HA 0.03 0.08 0.38 -0.75 4.63 4.37 1af8A9 ASP 37 HB2 0.06 0.26 -0.13 -0.04 2.71 2.85 1af8A9 ASP 37 HB3 0.06 -0.10 -0.04 -0.04 2.70 2.58 1af8A9 ILE 38 H 0.05 0.30 0.03 -0.55 8.25 8.08 1af8A9 ILE 38 HA -0.01 0.08 0.44 -0.75 4.18 3.94 1af8A9 ILE 38 HB 0.05 -0.01 0.18 -0.04 1.89 2.08 1af8A9 ILE 38 HG12 -0.00 -0.03 0.08 -0.04 1.49 1.50 1af8A9 ILE 38 HG13 0.06 -0.01 0.00 -0.04 1.21 1.22 1af8A9 ILE 38 HG23 0.07 -0.06 0.03 -0.04 0.93 0.93 1af8A9 ILE 38 HD13 -0.16 0.01 -0.17 -0.04 0.88 0.52 1af8A9 GLY 39 H -0.02 -0.08 -0.12 -0.55 8.43 7.67 1af8A9 GLY 39 HA2 -0.06 0.01 0.22 -0.51 4.01 3.66 1af8A9 GLY 39 HA3 -0.15 0.27 0.92 -0.51 4.01 4.54 1af8A9 TYR 40 H 0.01 0.20 0.16 -0.55 8.29 8.11 1af8A9 TYR 40 HA -0.11 0.09 0.91 -0.75 4.56 4.70 1af8A9 TYR 40 HB2 -0.43 0.02 0.19 -0.04 3.06 2.79 1af8A9 TYR 40 HB3 -0.67 0.01 0.16 -0.04 2.98 2.44 1af8A9 TYR 40 HD2 -0.20 -0.17 -0.06 -0.04 7.15 6.69 1af8A9 TYR 40 HE2 -0.09 0.11 -0.30 -0.04 6.85 6.52 1af8A9 ASP 41 H 0.03 0.20 -0.15 -0.55 8.40 7.94 1af8A9 ASP 41 HA 0.12 0.15 0.42 -0.75 4.63 4.58 1af8A9 ASP 41 HB2 0.06 0.07 0.01 -0.04 2.71 2.81 1af8A9 ASP 41 HB3 0.04 0.05 0.07 -0.04 2.70 2.83 1af8A9 SER 42 H 0.10 -0.15 -0.01 -0.55 8.46 7.85 1af8A9 SER 42 HA 0.15 0.16 0.30 -0.75 4.49 4.34 1af8A9 SER 42 HB2 0.07 0.08 -0.03 -0.04 3.95 4.03 1af8A9 SER 42 HB3 0.10 0.24 0.21 -0.04 3.93 4.43 1af8A9 LEU 43 H 0.06 0.17 0.14 -0.55 8.37 8.19 1af8A9 LEU 43 HA 0.04 0.16 0.42 -0.75 4.35 4.22 1af8A9 LEU 43 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 1af8A9 LEU 43 HB3 0.03 0.07 0.14 -0.04 1.64 1.83 1af8A9 LEU 43 HG 0.03 -0.38 0.19 -0.04 1.64 1.45 1af8A9 LEU 43 HD13 0.00 0.05 -0.14 -0.04 0.93 0.80 1af8A9 LEU 43 HD23 0.01 0.03 0.05 -0.04 0.89 0.95 1af8A9 ALA 44 H 0.08 -0.10 -0.18 -0.55 8.40 7.65 1af8A9 ALA 44 HA 0.07 0.19 0.60 -0.75 4.34 4.46 1af8A9 ALA 44 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1af8A9 LEU 45 H 0.25 -0.01 -0.19 -0.55 8.37 7.86 1af8A9 LEU 45 HA -0.14 0.09 0.50 -0.75 4.35 4.05 1af8A9 LEU 45 HB2 -0.19 -0.02 0.09 -0.04 1.64 1.47 1af8A9 LEU 45 HB3 -0.54 -0.01 0.02 -0.04 1.64 1.07 1af8A9 LEU 45 HG 0.12 0.04 -0.06 -0.04 1.64 1.70 1af8A9 LEU 45 HD13 0.21 0.03 -0.12 -0.04 0.93 1.01 1af8A9 LEU 45 HD23 0.09 -0.05 -0.36 -0.04 0.89 0.53 1af8A9 MET 46 H 0.07 0.15 -0.77 -0.55 8.47 7.39 1af8A9 MET 46 HA 0.04 0.09 0.44 -0.75 4.52 4.33 1af8A9 MET 46 HB2 0.05 0.19 0.04 -0.04 2.15 2.39 1af8A9 MET 46 HB3 0.04 0.07 0.03 -0.04 2.03 2.13 1af8A9 MET 46 HG2 0.03 -0.02 -0.14 -0.04 2.63 2.45 1af8A9 MET 46 HG3 0.03 -0.03 0.01 -0.04 2.56 2.53 1af8A9 MET 46 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1af8A9 GLU 47 H 0.04 0.28 -0.22 -0.55 8.60 8.16 1af8A9 GLU 47 HA 0.02 0.12 0.46 -0.75 4.29 4.13 1af8A9 GLU 47 HB2 0.03 0.09 0.15 -0.04 2.09 2.33 1af8A9 GLU 47 HB3 0.03 -0.00 0.11 -0.04 1.99 2.09 1af8A9 GLU 47 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1af8A9 GLU 47 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1af8A9 THR 48 H 0.01 0.24 -0.05 -0.55 8.28 7.93 1af8A9 THR 48 HA -0.00 0.08 0.39 -0.75 4.39 4.10 1af8A9 THR 48 HB -0.08 0.01 0.05 -0.04 4.32 4.25 1af8A9 THR 48 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1af8A9 ALA 49 H -0.00 0.38 -0.36 -0.55 8.40 7.86 1af8A9 ALA 49 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 1af8A9 ALA 49 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1af8A9 ALA 50 H 0.01 0.26 -0.65 -0.55 8.40 7.48 1af8A9 ALA 50 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1af8A9 ALA 50 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1af8A9 ARG 51 H 0.00 0.38 -0.24 -0.55 8.46 8.05 1af8A9 ARG 51 HA -0.02 0.09 0.49 -0.75 4.34 4.15 1af8A9 ARG 51 HB2 -0.01 0.07 0.11 -0.04 1.90 2.04 1af8A9 ARG 51 HB3 -0.01 0.02 0.10 -0.04 1.80 1.87 1af8A9 ARG 51 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.48 1af8A9 ARG 51 HG3 -0.02 0.00 0.04 -0.04 1.67 1.65 1af8A9 ARG 51 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1af8A9 ARG 51 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1af8A9 LEU 52 H 0.00 0.50 -0.02 -0.55 8.37 8.31 1af8A9 LEU 52 HA -0.04 0.05 0.41 -0.75 4.35 4.02 1af8A9 LEU 52 HB2 0.05 0.09 0.09 -0.04 1.64 1.83 1af8A9 LEU 52 HB3 0.13 -0.06 -0.02 -0.04 1.64 1.65 1af8A9 LEU 52 HG 0.02 0.03 0.03 -0.04 1.64 1.68 1af8A9 LEU 52 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1af8A9 LEU 52 HD23 0.08 -0.01 0.00 -0.04 0.89 0.93 1af8A9 GLU 53 H 0.02 0.34 -0.66 -0.55 8.60 7.75 1af8A9 GLU 53 HA 0.11 -0.04 0.62 -0.75 4.29 4.23 1af8A9 GLU 53 HB2 0.05 0.14 0.12 -0.04 2.09 2.36 1af8A9 GLU 53 HB3 0.03 0.11 0.10 -0.04 1.99 2.18 1af8A9 GLU 53 HG2 0.04 0.00 0.08 -0.04 2.34 2.42 1af8A9 GLU 53 HG3 0.06 -0.11 0.26 -0.04 2.34 2.51 1af8A9 SER 54 H -0.09 0.27 -0.71 -0.55 8.46 7.38 1af8A9 SER 54 HA -0.03 0.19 0.79 -0.75 4.49 4.68 1af8A9 SER 54 HB2 -0.08 0.07 0.19 -0.04 3.95 4.08 1af8A9 SER 54 HB3 -0.05 -0.04 0.00 -0.04 3.93 3.80 1af8A9 ARG 55 H -0.25 0.16 0.06 -0.55 8.46 7.88 1af8A9 ARG 55 HA -0.14 0.09 0.38 -0.75 4.34 3.92 1af8A9 ARG 55 HB2 -0.28 -0.01 0.11 -0.04 1.90 1.67 1af8A9 ARG 55 HB3 -0.86 -0.01 0.05 -0.04 1.80 0.94 1af8A9 ARG 55 HG2 -0.21 -0.01 -0.04 -0.04 1.67 1.36 1af8A9 ARG 55 HG3 -0.14 0.06 -0.04 -0.04 1.67 1.51 1af8A9 ARG 55 HD2 -0.05 0.01 0.03 -0.04 3.22 3.16 1af8A9 ARG 55 HD3 -0.10 -0.01 0.04 -0.04 3.22 3.11 1af8A9 TYR 56 H -0.37 0.01 -0.31 -0.55 8.29 7.06 1af8A9 TYR 56 HA 0.00 0.18 0.58 -0.75 4.56 4.58 1af8A9 TYR 56 HB2 0.00 -0.13 0.03 -0.04 3.06 2.93 1af8A9 TYR 56 HB3 0.00 0.00 -0.10 -0.04 2.98 2.84 1af8A9 TYR 56 HD2 0.00 0.07 -0.08 -0.04 7.15 7.10 1af8A9 TYR 56 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.73 1af8A9 GLY 57 H 0.10 -0.12 -0.33 -0.55 8.43 7.54 1af8A9 GLY 57 HA2 0.05 0.11 0.37 -0.51 4.01 4.02 1af8A9 GLY 57 HA3 0.03 0.12 0.28 -0.51 4.01 3.93 1af8A9 VAL 58 H 0.06 -0.04 -0.00 -0.55 8.24 7.71 1af8A9 VAL 58 HA 0.03 0.16 0.28 -0.75 4.13 3.85 1af8A9 VAL 58 HB 0.03 0.01 0.01 -0.04 2.12 2.14 1af8A9 VAL 58 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.65 1af8A9 VAL 58 HG23 0.01 -0.04 -0.03 -0.04 0.95 0.84 1af8A9 SER 59 H 0.01 0.11 0.11 -0.55 8.46 8.15 1af8A9 SER 59 HA 0.01 0.17 0.40 -0.75 4.49 4.32 1af8A9 SER 59 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 1af8A9 SER 59 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.87 1af8A9 ILE 60 H 0.01 0.01 -0.33 -0.55 8.25 7.40 1af8A9 ILE 60 HA 0.01 0.25 0.74 -0.75 4.18 4.42 1af8A9 ILE 60 HB 0.00 -0.04 0.12 -0.04 1.89 1.94 1af8A9 ILE 60 HG12 0.01 0.17 -0.13 -0.04 1.49 1.49 1af8A9 ILE 60 HG13 0.00 -0.12 -0.62 -0.04 1.21 0.43 1af8A9 ILE 60 HG23 0.00 -0.04 -0.02 -0.04 0.93 0.83 1af8A9 ILE 60 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 1af8A9 PRO 61 HA 0.02 0.07 0.52 -0.51 4.44 4.53 1af8A9 PRO 61 HB2 0.03 0.08 -0.07 -0.04 2.28 2.27 1af8A9 PRO 61 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 1af8A9 PRO 61 HG2 0.02 0.06 0.02 -0.04 2.03 2.08 1af8A9 PRO 61 HG3 0.02 0.18 0.00 -0.04 2.03 2.20 1af8A9 PRO 61 HD2 0.01 0.07 0.08 -0.04 3.68 3.80 1af8A9 PRO 61 HD3 0.02 0.50 -0.38 -0.04 3.65 3.75 1af8A9 ASP 62 H 0.01 0.26 -0.06 -0.55 8.40 8.06 1af8A9 ASP 62 HA 0.02 0.11 0.26 -0.75 4.63 4.26 1af8A9 ASP 62 HB2 0.01 0.00 0.02 -0.04 2.71 2.70 1af8A9 ASP 62 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 1af8A9 ASP 63 H 0.01 0.06 -0.75 -0.55 8.40 7.17 1af8A9 ASP 63 HA 0.01 0.12 0.32 -0.75 4.63 4.32 1af8A9 ASP 63 HB2 0.00 0.15 0.06 -0.04 2.71 2.88 1af8A9 ASP 63 HB3 -0.00 0.03 0.00 -0.04 2.70 2.69 1af8A9 VAL 64 H -0.00 0.18 -0.01 -0.55 8.24 7.85 1af8A9 VAL 64 HA -0.01 0.14 0.30 -0.75 4.13 3.80 1af8A9 VAL 64 HB -0.02 0.02 0.06 -0.04 2.12 2.14 1af8A9 VAL 64 HG13 -0.01 0.03 0.02 -0.04 0.97 0.97 1af8A9 VAL 64 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 1af8A9 ALA 65 H 0.01 0.29 -0.13 -0.55 8.40 8.02 1af8A9 ALA 65 HA 0.04 -0.03 0.28 -0.75 4.34 3.88 1af8A9 ALA 65 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.36 1af8A9 GLY 66 H 0.02 0.13 -0.93 -0.55 8.43 7.10 1af8A9 GLY 66 HA2 0.03 -0.06 0.40 -0.51 4.01 3.88 1af8A9 GLY 66 HA3 0.02 0.22 0.33 -0.51 4.01 4.07 1af8A9 ARG 67 H 0.02 0.35 -0.30 -0.55 8.46 7.98 1af8A9 ARG 67 HA 0.04 0.15 0.74 -0.75 4.34 4.51 1af8A9 ARG 67 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 1af8A9 ARG 67 HB3 0.01 -0.10 0.18 -0.04 1.80 1.85 1af8A9 ARG 67 HG2 0.02 -0.06 0.01 -0.04 1.67 1.61 1af8A9 ARG 67 HG3 0.03 0.23 -0.17 -0.04 1.67 1.72 1af8A9 ARG 67 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 1af8A9 ARG 67 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1af8A9 VAL 68 H 0.06 0.24 -0.11 -0.55 8.24 7.87 1af8A9 VAL 68 HA -0.06 -0.02 0.87 -0.75 4.13 4.17 1af8A9 VAL 68 HB -0.04 0.08 -0.23 -0.04 2.12 1.89 1af8A9 VAL 68 HG13 0.14 0.00 0.02 -0.04 0.97 1.09 1af8A9 VAL 68 HG23 -0.36 -0.10 -0.09 -0.04 0.95 0.36 1af8A9 ASP 69 H -0.07 0.13 0.20 -0.55 8.40 8.11 1af8A9 ASP 69 HA 0.06 0.24 0.70 -0.75 4.63 4.88 1af8A9 ASP 69 HB2 0.01 0.08 0.02 -0.04 2.71 2.78 1af8A9 ASP 69 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.66 1af8A9 THR 70 H -0.17 0.04 0.10 -0.55 8.28 7.70 1af8A9 THR 70 HA -0.13 0.21 0.78 -0.75 4.39 4.50 1af8A9 THR 70 HB -0.13 -0.15 -0.04 -0.04 4.32 3.96 1af8A9 THR 70 HG23 -0.05 0.05 -0.02 -0.04 1.22 1.16 1af8A9 PRO 71 HA -0.84 0.22 0.47 -0.51 4.44 3.78 1af8A9 PRO 71 HB2 0.13 0.13 -0.02 -0.04 2.28 2.49 1af8A9 PRO 71 HB3 0.42 0.09 0.04 -0.04 2.02 2.53 1af8A9 PRO 71 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 1af8A9 PRO 71 HG3 0.17 -0.14 0.10 -0.04 2.03 2.12 1af8A9 PRO 71 HD2 -0.07 0.19 0.02 -0.04 3.68 3.78 1af8A9 PRO 71 HD3 -0.02 0.15 0.08 -0.04 3.65 3.82 1af8A9 ARG 72 H -0.10 0.19 -0.00 -0.55 8.46 8.00 1af8A9 ARG 72 HA -0.05 0.08 0.36 -0.75 4.34 3.97 1af8A9 ARG 72 HB2 -0.08 0.05 0.13 -0.04 1.90 1.96 1af8A9 ARG 72 HB3 -0.07 0.05 -0.06 -0.04 1.80 1.68 1af8A9 ARG 72 HG2 -0.06 0.03 0.03 -0.04 1.67 1.63 1af8A9 ARG 72 HG3 -0.07 -0.03 0.10 -0.04 1.67 1.64 1af8A9 ARG 72 HD2 -0.12 0.01 0.07 -0.04 3.22 3.14 1af8A9 ARG 72 HD3 -0.08 0.04 0.04 -0.04 3.22 3.18 1af8A9 GLU 73 H -0.16 0.02 -0.86 -0.55 8.60 7.07 1af8A9 GLU 73 HA -0.07 0.13 0.42 -0.75 4.29 4.02 1af8A9 GLU 73 HB2 -0.11 -0.05 -0.01 -0.04 2.09 1.87 1af8A9 GLU 73 HB3 -0.15 0.12 -0.03 -0.04 1.99 1.89 1af8A9 GLU 73 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.23 1af8A9 GLU 73 HG3 -0.06 -0.01 -0.05 -0.04 2.34 2.18 1af8A9 LEU 74 H -0.18 0.25 -0.17 -0.55 8.37 7.72 1af8A9 LEU 74 HA -0.05 0.04 0.36 -0.75 4.35 3.95 1af8A9 LEU 74 HB2 -0.14 0.09 0.19 -0.04 1.64 1.74 1af8A9 LEU 74 HB3 0.02 0.01 -0.01 -0.04 1.64 1.61 1af8A9 LEU 74 HG -0.03 -0.03 -0.03 -0.04 1.64 1.51 1af8A9 LEU 74 HD13 0.13 0.03 -0.02 -0.04 0.93 1.03 1af8A9 LEU 74 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 1af8A9 LEU 75 H -0.03 0.35 -0.13 -0.55 8.37 8.02 1af8A9 LEU 75 HA -0.00 0.04 0.34 -0.75 4.35 3.97 1af8A9 LEU 75 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 1af8A9 LEU 75 HB3 -0.02 0.04 0.03 -0.04 1.64 1.66 1af8A9 LEU 75 HG -0.02 0.04 -0.24 -0.04 1.64 1.38 1af8A9 LEU 75 HD13 0.02 -0.04 -0.38 -0.04 0.93 0.50 1af8A9 LEU 75 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 1af8A9 ASP 76 H -0.04 0.37 -0.31 -0.55 8.40 7.88 1af8A9 ASP 76 HA -0.03 0.01 0.37 -0.75 4.63 4.22 1af8A9 ASP 76 HB2 -0.04 0.18 0.18 -0.04 2.71 2.99 1af8A9 ASP 76 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 1af8A9 LEU 77 H -0.03 0.34 -0.63 -0.55 8.37 7.50 1af8A9 LEU 77 HA -0.02 0.08 0.59 -0.75 4.35 4.24 1af8A9 LEU 77 HB2 -0.03 0.18 0.17 -0.04 1.64 1.92 1af8A9 LEU 77 HB3 -0.01 -0.06 0.18 -0.04 1.64 1.71 1af8A9 LEU 77 HG -0.01 -0.06 0.04 -0.04 1.64 1.56 1af8A9 LEU 77 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1af8A9 LEU 77 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1af8A9 ILE 78 H -0.01 0.47 0.14 -0.55 8.25 8.30 1af8A9 ILE 78 HA -0.01 -0.01 0.36 -0.75 4.18 3.76 1af8A9 ILE 78 HB -0.02 0.05 0.08 -0.04 1.89 1.96 1af8A9 ILE 78 HG12 0.07 -0.01 0.01 -0.04 1.49 1.52 1af8A9 ILE 78 HG13 0.02 -0.05 0.12 -0.04 1.21 1.26 1af8A9 ILE 78 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 1af8A9 ILE 78 HD13 0.04 0.03 -0.08 -0.04 0.88 0.84 1af8A9 ASN 79 H -0.05 0.49 -0.31 -0.55 8.53 8.11 1af8A9 ASN 79 HA -0.12 -0.01 0.42 -0.75 4.76 4.30 1af8A9 ASN 79 HB2 -0.05 0.31 0.14 -0.04 2.88 3.24 1af8A9 ASN 79 HB3 -0.05 0.02 -0.03 -0.04 2.79 2.69 1af8A9 ASN 79 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.94 1af8A9 ASN 79 HD22 -0.04 -0.16 -0.05 -0.04 7.74 7.45 1af8A9 GLY 80 H -0.04 0.36 -0.30 -0.55 8.43 7.90 1af8A9 GLY 80 HA2 -0.03 0.00 0.42 -0.51 4.01 3.89 1af8A9 GLY 80 HA3 -0.03 0.10 0.35 -0.51 4.01 3.93 1af8A9 ALA 81 H -0.03 0.37 -0.34 -0.55 8.40 7.85 1af8A9 ALA 81 HA -0.01 0.03 0.37 -0.75 4.34 3.97 1af8A9 ALA 81 HB3 -0.00 0.00 0.02 -0.04 1.41 1.40 1af8A9 LEU 82 H -0.08 0.40 -0.17 -0.55 8.37 7.97 1af8A9 LEU 82 HA -0.04 0.08 0.38 -0.75 4.35 4.01 1af8A9 LEU 82 HB2 -0.15 0.09 0.16 -0.04 1.64 1.70 1af8A9 LEU 82 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.50 1af8A9 LEU 82 HG -0.24 -0.01 -0.02 -0.04 1.64 1.33 1af8A9 LEU 82 HD13 -0.78 -0.02 -0.06 -0.04 0.93 0.02 1af8A9 LEU 82 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1af8A9 ALA 83 H -0.05 0.34 -0.38 -0.55 8.40 7.77 1af8A9 ALA 83 HA -0.03 0.02 0.44 -0.75 4.34 4.01 1af8A9 ALA 83 HB3 -0.03 0.04 0.11 -0.04 1.41 1.50 1af8A9 GLU 84 H -0.02 0.42 -0.25 -0.55 8.60 8.20 1af8A9 GLU 84 HA -0.01 0.10 0.71 -0.75 4.29 4.34 1af8A9 GLU 84 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 1af8A9 GLU 84 HB3 -0.00 -0.03 0.23 -0.04 1.99 2.15 1af8A9 GLU 84 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1af8A9 GLU 84 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.15 1af8A9 ALA 85 H -0.01 0.24 -0.76 -0.55 8.40 7.32 1af8A9 ALA 85 HA 0.01 0.15 0.92 -0.75 4.34 4.66 1af8A9 ALA 85 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1af8A9 ALA 86 H -0.00 0.33 0.04 -0.55 8.40 8.23 1af8A9 ALA 86 HA 0.00 0.11 0.30 -0.75 4.34 4.00 1af8A9 ALA 86 HB3 0.01 0.03 -0.07 -0.04 1.41 1.33