============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 18 0.840 -15.518 18.086 -18.799 -99.200 -91.000 TRP 22 1.040 -0.049 19.381 -17.445 -99.200 -91.000 TRP6 22 1.020 -1.685 18.376 -18.813 -99.200 -91.000 TYR 29 0.840 17.338 19.879 -12.221 -99.200 -91.000 HIS 31 0.900 12.310 29.650 -16.287 -99.200 -91.000 HIS 34 0.900 10.583 20.027 -16.422 -99.200 -91.000 PHE 36 1.000 4.609 19.132 -18.550 -99.200 -91.000 TYR 40 0.840 -7.685 13.497 -25.841 -99.200 -91.000 TRP 47 1.040 -5.427 3.549 -21.082 -99.200 -91.000 TRP6 47 1.020 -5.524 5.862 -20.626 -99.200 -91.000 HIS 59 0.900 3.080 23.421 -15.471 -99.200 -91.000 TYR 72 0.840 -13.433 11.568 -23.729 -99.200 -91.000 TRP 73 1.040 -11.771 6.449 -17.202 -99.200 -91.000 TRP6 73 1.020 -11.255 5.713 -15.020 -99.200 -91.000 TYR 85 0.840 16.057 13.880 -20.302 -99.200 -91.000 TRP 89 1.040 9.876 11.073 -22.376 -99.200 -91.000 TRP6 89 1.020 7.934 12.377 -22.662 -99.200 -91.000 TRP 92 1.040 2.077 6.484 -19.617 -99.200 -91.000 TRP6 92 1.020 1.128 8.385 -20.642 -99.200 -91.000 TRP 98 1.040 -13.120 14.714 -18.200 -99.200 -91.000 TRP6 98 1.020 -11.093 13.796 -18.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c8pA3 MET 1 HA 0.02 -0.05 0.22 -0.75 4.52 3.96 1c8pA3 MET 1 HB2 0.02 -0.02 0.09 -0.04 2.15 2.21 1c8pA3 MET 1 HB3 0.03 0.01 -0.06 -0.04 2.03 1.97 1c8pA3 MET 1 HG2 0.02 -0.01 0.05 -0.04 2.63 2.65 1c8pA3 MET 1 HG3 0.02 -0.01 0.02 -0.04 2.56 2.56 1c8pA3 MET 1 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 1c8pA3 ILE 2 H 0.03 0.20 0.13 -0.55 8.25 8.06 1c8pA3 ILE 2 HA 0.03 0.14 0.73 -0.75 4.18 4.32 1c8pA3 ILE 2 HB 0.03 -0.04 0.19 -0.04 1.89 2.04 1c8pA3 ILE 2 HG12 0.04 -0.07 -0.08 -0.04 1.49 1.34 1c8pA3 ILE 2 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.09 1c8pA3 ILE 2 HG23 0.04 0.04 -0.15 -0.04 0.93 0.82 1c8pA3 ILE 2 HD13 0.03 -0.02 -0.39 -0.04 0.88 0.46 1c8pA3 GLN 3 H 0.03 0.19 0.19 -0.55 8.47 8.33 1c8pA3 GLN 3 HA 0.03 0.16 0.94 -0.75 4.36 4.73 1c8pA3 GLN 3 HB2 0.03 -0.07 0.10 -0.04 2.15 2.17 1c8pA3 GLN 3 HB3 0.03 0.00 0.04 -0.04 2.02 2.05 1c8pA3 GLN 3 HG2 0.04 0.03 0.14 -0.04 2.40 2.56 1c8pA3 GLN 3 HG3 0.04 -0.00 -0.06 -0.04 2.39 2.33 1c8pA3 GLN 3 HE21 0.07 -0.07 -0.12 -0.04 6.97 6.80 1c8pA3 GLN 3 HE22 0.09 -0.13 -0.04 -0.04 7.69 7.56 1c8pA3 MET 4 H 0.02 0.09 0.16 -0.55 8.47 8.19 1c8pA3 MET 4 HA 0.01 0.02 0.33 -0.75 4.52 4.13 1c8pA3 MET 4 HB2 0.02 0.09 -0.50 -0.04 2.15 1.73 1c8pA3 MET 4 HB3 0.01 -0.09 0.13 -0.04 2.03 2.04 1c8pA3 MET 4 HG2 0.01 0.03 -0.00 -0.04 2.63 2.63 1c8pA3 MET 4 HG3 -0.01 -0.05 -0.09 -0.04 2.56 2.36 1c8pA3 MET 4 HE3 -0.04 -0.03 -0.08 -0.04 2.10 1.90 1c8pA3 ALA 5 H 0.00 0.06 0.08 -0.55 8.40 8.00 1c8pA3 ALA 5 HA 0.03 0.18 0.51 -0.75 4.34 4.31 1c8pA3 ALA 5 HB3 0.02 0.04 -0.08 -0.04 1.41 1.35 1c8pA3 PRO 6 HA 0.04 -0.09 0.45 -0.51 4.44 4.34 1c8pA3 PRO 6 HB2 0.10 0.07 0.14 -0.04 2.28 2.55 1c8pA3 PRO 6 HB3 0.10 0.07 0.16 -0.04 2.02 2.31 1c8pA3 PRO 6 HG2 0.11 0.21 -0.10 -0.04 2.03 2.21 1c8pA3 PRO 6 HG3 0.08 -0.19 -0.09 -0.04 2.03 1.79 1c8pA3 PRO 6 HD2 0.06 0.16 0.18 -0.04 3.68 4.04 1c8pA3 PRO 6 HD3 0.05 0.18 0.08 -0.04 3.65 3.92 1c8pA3 PRO 7 HA 0.03 0.14 0.29 -0.51 4.44 4.38 1c8pA3 PRO 7 HB2 0.10 -0.02 -0.20 -0.04 2.28 2.11 1c8pA3 PRO 7 HB3 0.01 0.07 -0.38 -0.04 2.02 1.69 1c8pA3 PRO 7 HG2 0.09 0.05 -0.15 -0.04 2.03 1.98 1c8pA3 PRO 7 HG3 0.11 -0.02 -0.05 -0.04 2.03 2.03 1c8pA3 PRO 7 HD2 0.06 0.12 0.05 -0.04 3.68 3.86 1c8pA3 PRO 7 HD3 0.05 0.06 0.20 -0.04 3.65 3.92 1c8pA3 SER 8 H 0.03 0.13 0.15 -0.55 8.46 8.22 1c8pA3 SER 8 HA 0.06 0.21 0.87 -0.75 4.49 4.88 1c8pA3 SER 8 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 1c8pA3 SER 8 HB3 0.00 -0.07 0.28 -0.04 3.93 4.10 1c8pA3 LEU 9 H 0.12 0.26 -0.01 -0.55 8.37 8.20 1c8pA3 LEU 9 HA 0.23 0.04 0.40 -0.75 4.35 4.26 1c8pA3 LEU 9 HB2 0.31 -0.06 -0.10 -0.04 1.64 1.75 1c8pA3 LEU 9 HB3 0.19 0.07 0.10 -0.04 1.64 1.96 1c8pA3 LEU 9 HG 0.17 0.02 -0.35 -0.04 1.64 1.44 1c8pA3 LEU 9 HD13 0.39 -0.02 -0.21 -0.04 0.93 1.05 1c8pA3 LEU 9 HD23 0.31 0.03 -0.23 -0.04 0.89 0.96 1c8pA3 ASN 10 H -0.02 0.23 0.22 -0.55 8.53 8.41 1c8pA3 ASN 10 HA -0.02 0.12 0.82 -0.75 4.76 4.93 1c8pA3 ASN 10 HB2 -0.05 0.00 0.04 -0.04 2.88 2.83 1c8pA3 ASN 10 HB3 -0.03 0.03 -0.18 -0.04 2.79 2.58 1c8pA3 ASN 10 HD21 -0.11 0.07 -0.53 -0.04 7.03 6.42 1c8pA3 ASN 10 HD22 -0.14 -0.02 -0.13 -0.04 7.74 7.41 1c8pA3 VAL 11 H -0.11 0.16 0.11 -0.55 8.24 7.85 1c8pA3 VAL 11 HA -0.35 0.13 0.69 -0.75 4.13 3.85 1c8pA3 VAL 11 HB -0.21 0.00 0.07 -0.04 2.12 1.94 1c8pA3 VAL 11 HG13 -0.89 -0.01 -0.17 -0.04 0.97 -0.13 1c8pA3 VAL 11 HG23 -0.57 0.00 -0.15 -0.04 0.95 0.19 1c8pA3 THR 12 H -0.24 0.82 0.34 -0.55 8.28 8.65 1c8pA3 THR 12 HA -0.11 0.08 0.95 -0.75 4.39 4.56 1c8pA3 THR 12 HB -0.12 0.00 0.01 -0.04 4.32 4.18 1c8pA3 THR 12 HG23 -0.13 0.02 -0.32 -0.04 1.22 0.75 1c8pA3 LYS 13 H -0.11 0.16 0.14 -0.55 8.42 8.05 1c8pA3 LYS 13 HA -0.29 0.37 0.91 -0.75 4.32 4.56 1c8pA3 LYS 13 HB2 -0.84 0.01 -0.21 -0.04 1.87 0.78 1c8pA3 LYS 13 HB3 -0.56 0.02 -0.09 -0.04 1.79 1.12 1c8pA3 LYS 13 HG2 -0.13 0.03 0.01 -0.04 1.46 1.32 1c8pA3 LYS 13 HG3 -0.23 -0.27 -0.27 -0.04 1.46 0.65 1c8pA3 LYS 13 HD2 -0.41 0.10 -0.12 -0.04 1.69 1.22 1c8pA3 LYS 13 HD3 0.07 0.02 -0.05 -0.04 1.68 1.67 1c8pA3 LYS 13 HE2 -0.12 -0.07 -0.16 -0.04 2.99 2.60 1c8pA3 LYS 13 HE3 0.02 0.02 -0.10 -0.04 2.99 2.89 1c8pA3 ASP 14 H -0.24 0.33 -0.01 -0.55 8.40 7.93 1c8pA3 ASP 14 HA -0.11 0.23 0.86 -0.75 4.63 4.86 1c8pA3 ASP 14 HB2 -0.11 0.06 0.11 -0.04 2.71 2.72 1c8pA3 ASP 14 HB3 -0.08 -0.00 0.22 -0.04 2.70 2.79 1c8pA3 GLY 15 H -0.16 0.17 -0.24 -0.55 8.43 7.65 1c8pA3 GLY 15 HA2 -0.08 0.04 0.28 -0.51 4.01 3.73 1c8pA3 GLY 15 HA3 -0.08 0.23 0.76 -0.51 4.01 4.41 1c8pA3 ASP 16 H -0.24 -0.06 -0.38 -0.55 8.40 7.18 1c8pA3 ASP 16 HA -0.17 0.08 0.29 -0.75 4.63 4.07 1c8pA3 ASP 16 HB2 -0.07 0.06 -0.50 -0.04 2.71 2.16 1c8pA3 ASP 16 HB3 -0.06 -0.01 -0.04 -0.04 2.70 2.55 1c8pA3 SER 17 H -0.12 0.16 -0.03 -0.55 8.46 7.92 1c8pA3 SER 17 HA -0.03 0.12 0.44 -0.75 4.49 4.27 1c8pA3 SER 17 HB2 -0.07 -0.03 0.12 -0.04 3.95 3.93 1c8pA3 SER 17 HB3 -0.08 0.00 0.04 -0.04 3.93 3.84 1c8pA3 TYR 18 H 0.14 0.21 0.28 -0.55 8.29 8.36 1c8pA3 TYR 18 HA -0.16 0.05 0.60 -0.75 4.56 4.30 1c8pA3 TYR 18 HB2 -0.00 0.02 0.09 -0.04 3.06 3.13 1c8pA3 TYR 18 HB3 -0.50 -0.07 -0.08 -0.04 2.98 2.29 1c8pA3 TYR 18 HD2 -0.10 -0.05 -0.03 -0.04 7.15 6.93 1c8pA3 TYR 18 HE2 0.10 -0.06 0.02 -0.04 6.85 6.87 1c8pA3 SER 19 H -0.17 0.42 0.21 -0.55 8.46 8.37 1c8pA3 SER 19 HA -0.18 -0.01 0.91 -0.75 4.49 4.46 1c8pA3 SER 19 HB2 -0.21 0.06 0.09 -0.04 3.95 3.85 1c8pA3 SER 19 HB3 -0.13 -0.04 0.05 -0.04 3.93 3.76 1c8pA3 LEU 20 H -0.30 0.13 0.26 -0.55 8.37 7.91 1c8pA3 LEU 20 HA -0.35 0.23 0.65 -0.75 4.35 4.13 1c8pA3 LEU 20 HB2 -0.88 -0.20 0.07 -0.04 1.64 0.59 1c8pA3 LEU 20 HB3 -0.29 -0.01 0.00 -0.04 1.64 1.30 1c8pA3 LEU 20 HG 0.34 0.04 -0.13 -0.04 1.64 1.86 1c8pA3 LEU 20 HD13 -0.42 0.01 -0.23 -0.04 0.93 0.26 1c8pA3 LEU 20 HD23 0.20 -0.00 -0.05 -0.04 0.89 0.99 1c8pA3 ARG 21 H -0.36 0.12 0.19 -0.55 8.46 7.86 1c8pA3 ARG 21 HA -0.72 0.28 0.83 -0.75 4.34 3.98 1c8pA3 ARG 21 HB2 -0.29 0.07 -0.13 -0.04 1.90 1.51 1c8pA3 ARG 21 HB3 -0.22 -0.02 0.18 -0.04 1.80 1.70 1c8pA3 ARG 21 HG2 -0.17 -0.05 -0.06 -0.04 1.67 1.35 1c8pA3 ARG 21 HG3 -0.26 0.09 0.02 -0.04 1.67 1.48 1c8pA3 ARG 21 HD2 -0.17 0.02 -0.01 -0.04 3.22 3.02 1c8pA3 ARG 21 HD3 -0.14 -0.02 -0.04 -0.04 3.22 2.98 1c8pA3 TRP 22 H -1.31 0.36 -0.00 -0.55 7.97 6.48 1c8pA3 TRP 22 HA -0.17 0.49 0.80 -0.75 4.62 4.99 1c8pA3 TRP 22 HB2 -0.27 -0.05 -0.24 -0.04 3.23 2.63 1c8pA3 TRP 22 HB3 -0.13 -0.03 -0.29 -0.04 3.23 2.74 1c8pA3 TRP 22 HD1 -0.92 0.03 0.03 -0.04 7.22 6.32 1c8pA3 TRP 22 HE1 -0.46 0.16 -0.37 -0.04 10.20 9.49 1c8pA3 TRP 22 HE3 -0.03 0.01 -0.23 -0.04 7.59 7.29 1c8pA3 TRP 22 HZ2 -0.01 0.04 -0.34 -0.04 7.44 7.09 1c8pA3 TRP 22 HZ3 0.03 0.04 -0.16 -0.04 7.13 7.00 1c8pA3 TRP 22 HH2 0.05 -0.01 -0.14 -0.04 7.19 7.04 1c8pA3 GLU 23 H -0.06 0.15 0.19 -0.55 8.60 8.33 1c8pA3 GLU 23 HA -0.71 0.18 1.01 -0.75 4.29 4.01 1c8pA3 GLU 23 HB2 -0.06 -0.01 0.13 -0.04 2.09 2.11 1c8pA3 GLU 23 HB3 -0.02 0.09 0.02 -0.04 1.99 2.04 1c8pA3 GLU 23 HG2 -0.10 0.09 -0.17 -0.04 2.34 2.12 1c8pA3 GLU 23 HG3 -0.10 0.03 -0.17 -0.04 2.34 2.06 1c8pA3 THR 24 H -0.06 0.18 0.14 -0.55 8.28 8.00 1c8pA3 THR 24 HA -0.01 0.14 0.68 -0.75 4.39 4.44 1c8pA3 THR 24 HB -0.12 -0.17 0.08 -0.04 4.32 4.07 1c8pA3 THR 24 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 1c8pA3 MET 25 H -0.05 0.06 0.14 -0.55 8.47 8.08 1c8pA3 MET 25 HA -0.04 -0.00 0.33 -0.75 4.52 4.06 1c8pA3 MET 25 HB2 -0.02 0.01 0.17 -0.04 2.15 2.27 1c8pA3 MET 25 HB3 -0.00 0.28 0.06 -0.04 2.03 2.32 1c8pA3 MET 25 HG2 -0.02 0.01 -0.16 -0.04 2.63 2.42 1c8pA3 MET 25 HG3 -0.01 0.03 -0.07 -0.04 2.56 2.47 1c8pA3 MET 25 HE3 -0.00 0.06 -0.23 -0.04 2.10 1.89 1c8pA3 LYS 26 H -0.09 -0.02 0.18 -0.55 8.42 7.93 1c8pA3 LYS 26 HA -0.06 0.34 0.87 -0.75 4.32 4.72 1c8pA3 LYS 26 HB2 -0.07 -0.07 0.05 -0.04 1.87 1.75 1c8pA3 LYS 26 HB3 -0.04 0.07 0.14 -0.04 1.79 1.91 1c8pA3 LYS 26 HG2 -0.04 -0.24 -0.02 -0.04 1.46 1.12 1c8pA3 LYS 26 HG3 -0.02 0.14 0.04 -0.04 1.46 1.58 1c8pA3 LYS 26 HD2 -0.01 0.04 -0.08 -0.04 1.69 1.60 1c8pA3 LYS 26 HD3 -0.03 0.16 -0.50 -0.04 1.68 1.26 1c8pA3 LYS 26 HE2 -0.01 -0.11 -0.17 -0.04 2.99 2.66 1c8pA3 LYS 26 HE3 0.00 0.09 -0.17 -0.04 2.99 2.88 1c8pA3 MET 27 H -0.14 -0.14 -0.03 -0.55 8.47 7.62 1c8pA3 MET 27 HA -0.42 0.32 0.81 -0.75 4.52 4.47 1c8pA3 MET 27 HB2 -1.00 -0.11 -0.03 -0.04 2.15 0.98 1c8pA3 MET 27 HB3 -0.50 0.15 -0.01 -0.04 2.03 1.62 1c8pA3 MET 27 HG2 -0.07 -0.17 0.09 -0.04 2.63 2.44 1c8pA3 MET 27 HG3 0.18 0.03 -0.03 -0.04 2.56 2.69 1c8pA3 MET 27 HE3 -0.32 -0.01 0.02 -0.04 2.10 1.75 1c8pA3 ARG 28 H -0.13 -0.04 0.06 -0.55 8.46 7.80 1c8pA3 ARG 28 HA -0.05 0.04 0.20 -0.75 4.34 3.77 1c8pA3 ARG 28 HB2 -0.07 0.22 -0.02 -0.04 1.90 1.99 1c8pA3 ARG 28 HB3 -0.05 0.05 0.09 -0.04 1.80 1.85 1c8pA3 ARG 28 HG2 -0.04 0.09 -0.09 -0.04 1.67 1.58 1c8pA3 ARG 28 HG3 -0.07 -0.29 -0.21 -0.04 1.67 1.07 1c8pA3 ARG 28 HD2 -0.11 -0.04 -0.74 -0.04 3.22 2.29 1c8pA3 ARG 28 HD3 -0.05 0.07 -0.22 -0.04 3.22 2.97 1c8pA3 TYR 29 H -0.17 -0.14 -0.54 -0.55 8.29 6.89 1c8pA3 TYR 29 HA -0.02 0.18 0.30 -0.75 4.56 4.26 1c8pA3 TYR 29 HB2 -0.02 -0.21 0.06 -0.04 3.06 2.85 1c8pA3 TYR 29 HB3 -0.03 0.05 -0.01 -0.04 2.98 2.94 1c8pA3 TYR 29 HD2 -0.04 -0.01 -0.01 -0.04 7.15 7.04 1c8pA3 TYR 29 HE2 -0.03 0.02 0.00 -0.04 6.85 6.80 1c8pA3 GLU 30 H 0.12 -0.10 -0.13 -0.55 8.60 7.95 1c8pA3 GLU 30 HA -0.07 0.29 0.65 -0.75 4.29 4.41 1c8pA3 GLU 30 HB2 0.05 -0.13 -0.05 -0.04 2.09 1.91 1c8pA3 GLU 30 HB3 0.07 -0.00 -0.01 -0.04 1.99 2.01 1c8pA3 GLU 30 HG2 0.02 0.27 0.14 -0.04 2.34 2.73 1c8pA3 GLU 30 HG3 0.02 -0.03 -0.07 -0.04 2.34 2.22 1c8pA3 HIS 31 H 0.08 -0.06 0.10 -0.55 8.41 7.98 1c8pA3 HIS 31 HA 0.05 0.19 0.65 -0.75 4.63 4.77 1c8pA3 HIS 31 HB2 0.01 -0.13 0.00 -0.04 3.26 3.10 1c8pA3 HIS 31 HB3 0.01 0.11 0.00 -0.04 3.20 3.28 1c8pA3 HIS 31 HD2 0.01 -0.08 -0.16 -0.04 6.97 6.69 1c8pA3 HIS 31 HE1 0.00 -0.02 0.03 -0.04 7.75 7.72 1c8pA3 ILE 32 H 0.09 0.05 0.15 -0.55 8.25 7.99 1c8pA3 ILE 32 HA -0.08 0.04 0.38 -0.75 4.18 3.77 1c8pA3 ILE 32 HB -0.40 0.15 0.07 -0.04 1.89 1.67 1c8pA3 ILE 32 HG12 -0.07 0.09 -0.01 -0.04 1.49 1.46 1c8pA3 ILE 32 HG13 0.01 -0.12 -0.04 -0.04 1.21 1.01 1c8pA3 ILE 32 HG23 -0.39 0.02 0.09 -0.04 0.93 0.61 1c8pA3 ILE 32 HD13 0.15 0.00 -0.20 -0.04 0.88 0.79 1c8pA3 ASP 33 H -0.18 0.00 0.10 -0.55 8.40 7.78 1c8pA3 ASP 33 HA -0.03 0.31 0.71 -0.75 4.63 4.87 1c8pA3 ASP 33 HB2 -0.11 -0.14 0.11 -0.04 2.71 2.53 1c8pA3 ASP 33 HB3 -0.06 0.06 0.19 -0.04 2.70 2.84 1c8pA3 HIS 34 H -0.16 0.14 -0.54 -0.55 8.41 7.30 1c8pA3 HIS 34 HA -0.40 0.18 0.58 -0.75 4.63 4.23 1c8pA3 HIS 34 HB2 -0.03 0.11 0.13 -0.04 3.26 3.43 1c8pA3 HIS 34 HB3 -0.43 0.03 0.05 -0.04 3.20 2.81 1c8pA3 HIS 34 HD2 -0.37 0.16 -0.12 -0.04 6.97 6.60 1c8pA3 HIS 34 HE1 -0.06 -0.12 -0.04 -0.04 7.75 7.48 1c8pA3 THR 35 H -0.50 0.05 0.34 -0.55 8.28 7.62 1c8pA3 THR 35 HA -0.16 0.13 0.96 -0.75 4.39 4.57 1c8pA3 THR 35 HB -0.43 -0.09 0.05 -0.04 4.32 3.82 1c8pA3 THR 35 HG23 0.09 0.04 -0.02 -0.04 1.22 1.29 1c8pA3 PHE 36 H 0.11 0.56 0.31 -0.55 8.34 8.76 1c8pA3 PHE 36 HA -0.08 0.34 1.08 -0.75 4.62 5.20 1c8pA3 PHE 36 HB2 -0.15 -0.04 0.14 -0.04 3.15 3.05 1c8pA3 PHE 36 HB3 -0.62 -0.04 -0.10 -0.04 3.06 2.27 1c8pA3 PHE 36 HD2 -0.12 -0.08 -0.08 -0.04 7.28 6.95 1c8pA3 PHE 36 HE2 0.05 -0.06 -0.06 -0.04 7.38 7.26 1c8pA3 PHE 36 HZ 0.14 -0.09 -0.06 -0.04 7.32 7.27 1c8pA3 GLU 37 H 0.30 0.48 0.22 -0.55 8.60 9.05 1c8pA3 GLU 37 HA 0.16 0.17 0.79 -0.75 4.29 4.66 1c8pA3 GLU 37 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.10 1c8pA3 GLU 37 HB3 -0.24 -0.02 0.10 -0.04 1.99 1.79 1c8pA3 GLU 37 HG2 -0.01 0.08 -0.06 -0.04 2.34 2.31 1c8pA3 GLU 37 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 1c8pA3 ILE 38 H 0.18 0.66 0.43 -0.55 8.25 8.98 1c8pA3 ILE 38 HA 0.22 0.22 0.90 -0.75 4.18 4.77 1c8pA3 ILE 38 HB 0.29 -0.01 0.18 -0.04 1.89 2.31 1c8pA3 ILE 38 HG12 0.44 -0.07 -0.09 -0.04 1.49 1.73 1c8pA3 ILE 38 HG13 -0.30 0.01 -0.10 -0.04 1.21 0.79 1c8pA3 ILE 38 HG23 0.45 -0.02 -0.09 -0.04 0.93 1.23 1c8pA3 ILE 38 HD13 -0.10 -0.04 -0.31 -0.04 0.88 0.39 1c8pA3 GLN 39 H 0.40 0.52 0.24 -0.55 8.47 9.07 1c8pA3 GLN 39 HA 0.30 0.19 0.55 -0.75 4.36 4.64 1c8pA3 GLN 39 HB2 0.29 0.05 -0.32 -0.04 2.15 2.13 1c8pA3 GLN 39 HB3 -0.12 -0.07 0.05 -0.04 2.02 1.83 1c8pA3 GLN 39 HG2 0.31 -0.10 -0.24 -0.04 2.40 2.33 1c8pA3 GLN 39 HG3 0.14 0.11 -0.18 -0.04 2.39 2.42 1c8pA3 GLN 39 HE21 0.19 0.00 -0.11 -0.04 6.97 7.02 1c8pA3 GLN 39 HE22 0.09 0.01 -0.06 -0.04 7.69 7.69 1c8pA3 TYR 40 H 0.15 0.29 -0.03 -0.55 8.29 8.15 1c8pA3 TYR 40 HA 0.43 0.16 1.00 -0.75 4.56 5.40 1c8pA3 TYR 40 HB2 0.60 0.09 -0.10 -0.04 3.06 3.61 1c8pA3 TYR 40 HB3 0.51 -0.05 -0.10 -0.04 2.98 3.30 1c8pA3 TYR 40 HD2 0.44 -0.03 -0.08 -0.04 7.15 7.44 1c8pA3 TYR 40 HE2 0.24 0.27 -0.00 -0.04 6.85 7.31 1c8pA3 ARG 41 H 0.01 0.86 0.16 -0.55 8.46 8.94 1c8pA3 ARG 41 HA -0.31 0.14 0.72 -0.75 4.34 4.14 1c8pA3 ARG 41 HB2 -0.59 -0.29 0.13 -0.04 1.90 1.11 1c8pA3 ARG 41 HB3 -0.46 0.01 0.01 -0.04 1.80 1.32 1c8pA3 ARG 41 HG2 -3.44 0.06 -0.00 -0.04 1.67 -1.76 1c8pA3 ARG 41 HG3 -0.82 0.04 -0.04 -0.04 1.67 0.80 1c8pA3 ARG 41 HD2 -0.85 0.01 -0.19 -0.04 3.22 2.16 1c8pA3 ARG 41 HD3 -0.83 -0.18 -0.05 -0.04 3.22 2.12 1c8pA3 LYS 42 H -0.52 0.12 0.19 -0.55 8.42 7.65 1c8pA3 LYS 42 HA -0.45 0.19 0.98 -0.75 4.32 4.29 1c8pA3 LYS 42 HB2 -0.35 -0.32 0.09 -0.04 1.87 1.24 1c8pA3 LYS 42 HB3 -0.43 0.30 0.22 -0.04 1.79 1.83 1c8pA3 LYS 42 HG2 -1.92 0.21 -0.22 -0.04 1.46 -0.51 1c8pA3 LYS 42 HG3 -0.65 -0.23 -0.52 -0.04 1.46 0.02 1c8pA3 LYS 42 HD2 -0.24 -0.00 -0.06 -0.04 1.69 1.34 1c8pA3 LYS 42 HD3 -0.25 0.11 -0.13 -0.04 1.68 1.37 1c8pA3 LYS 42 HE2 -0.26 -0.12 -0.09 -0.04 2.99 2.49 1c8pA3 LYS 42 HE3 -0.18 -0.06 -0.05 -0.04 2.99 2.65 1c8pA3 ASP 43 H -0.06 0.52 0.07 -0.55 8.40 8.38 1c8pA3 ASP 43 HA -0.39 0.11 0.33 -0.75 4.63 3.92 1c8pA3 ASP 43 HB2 0.35 -0.02 0.07 -0.04 2.71 3.07 1c8pA3 ASP 43 HB3 0.01 -0.11 0.16 -0.04 2.70 2.71 1c8pA3 THR 44 H -0.20 -0.09 -0.50 -0.55 8.28 6.94 1c8pA3 THR 44 HA -0.15 0.21 0.77 -0.75 4.39 4.46 1c8pA3 THR 44 HB -0.10 0.03 0.02 -0.04 4.32 4.23 1c8pA3 THR 44 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.08 1c8pA3 ALA 45 H -0.29 -0.14 -0.10 -0.55 8.40 7.32 1c8pA3 ALA 45 HA -0.19 0.15 0.59 -0.75 4.34 4.15 1c8pA3 ALA 45 HB3 -0.28 -0.07 0.13 -0.04 1.41 1.15 1c8pA3 THR 46 H -0.17 0.06 0.12 -0.55 8.28 7.74 1c8pA3 THR 46 HA -0.34 0.32 0.89 -0.75 4.39 4.51 1c8pA3 THR 46 HB -0.06 0.02 0.23 -0.04 4.32 4.47 1c8pA3 THR 46 HG23 -0.12 0.04 -0.00 -0.04 1.22 1.10 1c8pA3 TRP 47 H -0.51 0.16 -0.21 -0.55 7.97 6.86 1c8pA3 TRP 47 HA -0.14 -0.01 0.24 -0.75 4.62 3.95 1c8pA3 TRP 47 HB2 -0.14 0.24 -0.18 -0.04 3.23 3.12 1c8pA3 TRP 47 HB3 -0.16 0.03 0.16 -0.04 3.23 3.22 1c8pA3 TRP 47 HD1 -0.17 0.05 -0.17 -0.04 7.22 6.89 1c8pA3 TRP 47 HE1 -0.18 0.02 -0.08 -0.04 10.20 9.92 1c8pA3 TRP 47 HE3 -0.16 -0.05 -0.09 -0.04 7.59 7.24 1c8pA3 TRP 47 HZ2 -0.01 -0.01 -0.15 -0.04 7.44 7.24 1c8pA3 TRP 47 HZ3 -0.03 0.04 -0.14 -0.04 7.13 6.96 1c8pA3 TRP 47 HH2 0.07 -0.05 -0.47 -0.04 7.19 6.69 1c8pA3 LYS 48 H -0.05 -0.21 -0.53 -0.55 8.42 7.08 1c8pA3 LYS 48 HA 0.03 0.30 0.79 -0.75 4.32 4.68 1c8pA3 LYS 48 HB2 -0.05 -0.19 0.06 -0.04 1.87 1.66 1c8pA3 LYS 48 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.76 1c8pA3 LYS 48 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 1c8pA3 LYS 48 HG3 0.02 0.14 -0.14 -0.04 1.46 1.43 1c8pA3 LYS 48 HD2 -0.04 -0.10 0.04 -0.04 1.69 1.54 1c8pA3 LYS 48 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1c8pA3 LYS 48 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1c8pA3 LYS 48 HE3 -0.00 0.11 0.04 -0.04 2.99 3.09 1c8pA3 ASP 49 H -0.09 -0.12 0.05 -0.55 8.40 7.69 1c8pA3 ASP 49 HA -0.05 0.22 0.53 -0.75 4.63 4.58 1c8pA3 ASP 49 HB2 -0.13 -0.14 0.06 -0.04 2.71 2.46 1c8pA3 ASP 49 HB3 -0.08 0.10 0.09 -0.04 2.70 2.77 1c8pA3 SER 50 H -0.04 -0.11 -0.68 -0.55 8.46 7.08 1c8pA3 SER 50 HA -0.29 0.40 0.33 -0.75 4.49 4.18 1c8pA3 SER 50 HB2 0.13 -0.10 -0.37 -0.04 3.95 3.56 1c8pA3 SER 50 HB3 0.10 -0.12 -0.41 -0.04 3.93 3.46 1c8pA3 LYS 51 H -0.72 0.26 0.25 -0.55 8.42 7.66 1c8pA3 LYS 51 HA -0.03 0.07 0.45 -0.75 4.32 4.06 1c8pA3 LYS 51 HB2 -0.23 0.08 0.23 -0.04 1.87 1.91 1c8pA3 LYS 51 HB3 0.26 -0.08 0.03 -0.04 1.79 1.96 1c8pA3 LYS 51 HG2 0.05 0.02 0.03 -0.04 1.46 1.53 1c8pA3 LYS 51 HG3 0.10 0.04 0.06 -0.04 1.46 1.61 1c8pA3 LYS 51 HD2 0.22 -0.04 0.01 -0.04 1.69 1.83 1c8pA3 LYS 51 HD3 0.20 -0.00 -0.13 -0.04 1.68 1.70 1c8pA3 LYS 51 HE2 0.09 0.01 0.01 -0.04 2.99 3.06 1c8pA3 LYS 51 HE3 0.11 -0.03 -0.00 -0.04 2.99 3.03 1c8pA3 THR 52 H 0.06 0.18 0.20 -0.55 8.28 8.18 1c8pA3 THR 52 HA 0.19 0.29 0.62 -0.75 4.39 4.74 1c8pA3 THR 52 HB 0.09 -0.05 0.20 -0.04 4.32 4.52 1c8pA3 THR 52 HG23 0.10 -0.01 -0.12 -0.04 1.22 1.15 1c8pA3 GLU 53 H 0.29 0.48 0.33 -0.55 8.60 9.16 1c8pA3 GLU 53 HA 0.20 0.12 0.77 -0.75 4.29 4.63 1c8pA3 GLU 53 HB2 0.36 0.06 0.09 -0.04 2.09 2.56 1c8pA3 GLU 53 HB3 0.25 -0.07 -0.06 -0.04 1.99 2.07 1c8pA3 GLU 53 HG2 0.20 -0.07 -0.04 -0.04 2.34 2.39 1c8pA3 GLU 53 HG3 0.19 0.00 0.02 -0.04 2.34 2.51 1c8pA3 THR 54 H 0.15 0.20 0.13 -0.55 8.28 8.22 1c8pA3 THR 54 HA 0.17 0.15 0.82 -0.75 4.39 4.77 1c8pA3 THR 54 HB 0.12 -0.02 0.07 -0.04 4.32 4.46 1c8pA3 THR 54 HG23 0.11 0.02 -0.06 -0.04 1.22 1.25 1c8pA3 LEU 55 H 0.21 0.57 0.21 -0.55 8.37 8.81 1c8pA3 LEU 55 HA 0.23 0.08 0.58 -0.75 4.35 4.48 1c8pA3 LEU 55 HB2 0.27 0.31 0.28 -0.04 1.64 2.46 1c8pA3 LEU 55 HB3 0.43 -0.05 0.03 -0.04 1.64 2.00 1c8pA3 LEU 55 HG 0.58 -0.04 -0.14 -0.04 1.64 2.00 1c8pA3 LEU 55 HD13 0.44 0.00 -0.19 -0.04 0.93 1.14 1c8pA3 LEU 55 HD23 0.27 -0.03 -0.21 -0.04 0.89 0.88 1c8pA3 GLN 56 H 0.16 0.27 0.21 -0.55 8.47 8.56 1c8pA3 GLN 56 HA 0.11 0.02 0.63 -0.75 4.36 4.36 1c8pA3 GLN 56 HB2 0.10 0.04 0.19 -0.04 2.15 2.44 1c8pA3 GLN 56 HB3 0.08 0.04 0.06 -0.04 2.02 2.15 1c8pA3 GLN 56 HG2 0.08 -0.03 -0.04 -0.04 2.40 2.37 1c8pA3 GLN 56 HG3 0.07 0.01 0.02 -0.04 2.39 2.45 1c8pA3 GLN 56 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 1c8pA3 GLN 56 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1c8pA3 ASN 57 H 0.13 0.21 0.20 -0.55 8.53 8.53 1c8pA3 ASN 57 HA 0.26 0.27 0.32 -0.75 4.76 4.86 1c8pA3 ASN 57 HB2 0.09 0.00 0.24 -0.04 2.88 3.17 1c8pA3 ASN 57 HB3 0.08 -0.04 0.03 -0.04 2.79 2.82 1c8pA3 ASN 57 HD21 0.02 0.03 -0.07 -0.04 7.03 6.97 1c8pA3 ASN 57 HD22 0.03 -0.01 -0.12 -0.04 7.74 7.60 1c8pA3 ALA 58 H 0.51 0.14 -0.23 -0.55 8.40 8.29 1c8pA3 ALA 58 HA 0.16 0.23 0.88 -0.75 4.34 4.85 1c8pA3 ALA 58 HB3 0.24 -0.03 -0.07 -0.04 1.41 1.50 1c8pA3 HIS 59 H 0.11 0.21 0.11 -0.55 8.41 8.30 1c8pA3 HIS 59 HA 0.04 0.22 0.94 -0.75 4.63 5.07 1c8pA3 HIS 59 HB2 -0.07 -0.03 0.08 -0.04 3.26 3.21 1c8pA3 HIS 59 HB3 -0.21 0.01 0.24 -0.04 3.20 3.20 1c8pA3 HIS 59 HD2 -0.03 -0.01 0.07 -0.04 6.97 6.95 1c8pA3 HIS 59 HE1 0.17 -0.09 0.03 -0.04 7.75 7.82 1c8pA3 SER 60 H 0.01 0.14 -0.13 -0.55 8.46 7.94 1c8pA3 SER 60 HA -1.79 -0.09 0.17 -0.75 4.49 2.02 1c8pA3 SER 60 HB2 -0.42 0.09 0.09 -0.04 3.95 3.67 1c8pA3 SER 60 HB3 -0.62 0.21 0.43 -0.04 3.93 3.91 1c8pA3 MET 61 H -0.52 0.11 0.19 -0.55 8.47 7.70 1c8pA3 MET 61 HA 0.06 0.25 0.91 -0.75 4.52 4.98 1c8pA3 MET 61 HB2 0.47 0.03 -0.11 -0.04 2.15 2.50 1c8pA3 MET 61 HB3 0.18 -0.06 0.02 -0.04 2.03 2.13 1c8pA3 MET 61 HG2 0.04 -0.01 -0.16 -0.04 2.63 2.46 1c8pA3 MET 61 HG3 0.16 0.05 0.01 -0.04 2.56 2.74 1c8pA3 MET 61 HE3 -0.23 0.02 -0.12 -0.04 2.10 1.73 1c8pA3 ALA 62 H 0.02 0.17 0.04 -0.55 8.40 8.08 1c8pA3 ALA 62 HA -0.07 0.28 0.91 -0.75 4.34 4.70 1c8pA3 ALA 62 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1c8pA3 LEU 63 H -0.08 0.13 -0.20 -0.55 8.37 7.67 1c8pA3 LEU 63 HA -0.21 -0.04 0.25 -0.75 4.35 3.59 1c8pA3 LEU 63 HB2 0.01 0.17 0.09 -0.04 1.64 1.87 1c8pA3 LEU 63 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1c8pA3 LEU 63 HG -0.12 -0.09 -0.08 -0.04 1.64 1.31 1c8pA3 LEU 63 HD13 -0.30 -0.01 -0.24 -0.04 0.93 0.34 1c8pA3 LEU 63 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.58 1c8pA3 PRO 64 HA 0.02 0.13 0.70 -0.51 4.44 4.79 1c8pA3 PRO 64 HB2 0.06 -0.00 0.04 -0.04 2.28 2.34 1c8pA3 PRO 64 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 1c8pA3 PRO 64 HG2 0.09 -0.05 0.16 -0.04 2.03 2.19 1c8pA3 PRO 64 HG3 0.05 0.04 0.12 -0.04 2.03 2.19 1c8pA3 PRO 64 HD2 -0.06 0.00 0.16 -0.04 3.68 3.74 1c8pA3 PRO 64 HD3 -0.04 0.07 -0.07 -0.04 3.65 3.57 1c8pA3 ALA 65 H 0.13 0.12 0.09 -0.55 8.40 8.19 1c8pA3 ALA 65 HA 0.14 0.14 0.54 -0.75 4.34 4.41 1c8pA3 ALA 65 HB3 0.25 -0.00 0.20 -0.04 1.41 1.81 1c8pA3 LEU 66 H 0.08 0.58 -0.11 -0.55 8.37 8.37 1c8pA3 LEU 66 HA 0.25 0.18 0.75 -0.75 4.35 4.77 1c8pA3 LEU 66 HB2 -0.15 0.07 -0.06 -0.04 1.64 1.46 1c8pA3 LEU 66 HB3 -1.01 -0.08 0.07 -0.04 1.64 0.58 1c8pA3 LEU 66 HG 0.00 0.17 -0.48 -0.04 1.64 1.30 1c8pA3 LEU 66 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 1c8pA3 LEU 66 HD23 0.16 -0.03 -0.42 -0.04 0.89 0.56 1c8pA3 GLU 67 H -0.52 0.19 0.07 -0.55 8.60 7.80 1c8pA3 GLU 67 HA 0.07 0.18 0.72 -0.75 4.29 4.50 1c8pA3 GLU 67 HB2 0.41 -0.10 -0.12 -0.04 2.09 2.24 1c8pA3 GLU 67 HB3 0.15 0.08 -0.10 -0.04 1.99 2.07 1c8pA3 GLU 67 HG2 0.09 0.03 0.09 -0.04 2.34 2.51 1c8pA3 GLU 67 HG3 0.16 0.07 -0.22 -0.04 2.34 2.31 1c8pA3 PRO 68 HA 0.02 0.15 0.53 -0.51 4.44 4.63 1c8pA3 PRO 68 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 1c8pA3 PRO 68 HB3 0.03 0.11 0.10 -0.04 2.02 2.22 1c8pA3 PRO 68 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 1c8pA3 PRO 68 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1c8pA3 PRO 68 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 1c8pA3 PRO 68 HD3 0.04 0.16 0.13 -0.04 3.65 3.93 1c8pA3 SER 69 H 0.02 0.83 0.16 -0.55 8.46 8.92 1c8pA3 SER 69 HA 0.01 -0.08 0.20 -0.75 4.49 3.87 1c8pA3 SER 69 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 1c8pA3 SER 69 HB3 0.02 -0.07 -0.15 -0.04 3.93 3.69 1c8pA3 THR 70 H 0.01 0.16 -0.31 -0.55 8.28 7.59 1c8pA3 THR 70 HA -0.01 0.04 0.59 -0.75 4.39 4.26 1c8pA3 THR 70 HB 0.11 0.11 -0.18 -0.04 4.32 4.31 1c8pA3 THR 70 HG23 -0.06 -0.03 0.04 -0.04 1.22 1.13 1c8pA3 ARG 71 H -0.03 0.09 0.15 -0.55 8.46 8.12 1c8pA3 ARG 71 HA -0.20 0.21 0.67 -0.75 4.34 4.27 1c8pA3 ARG 71 HB2 0.04 0.00 0.14 -0.04 1.90 2.04 1c8pA3 ARG 71 HB3 0.16 -0.05 -0.04 -0.04 1.80 1.83 1c8pA3 ARG 71 HG2 -0.26 0.01 -0.13 -0.04 1.67 1.26 1c8pA3 ARG 71 HG3 -0.12 -0.03 -0.12 -0.04 1.67 1.36 1c8pA3 ARG 71 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 1c8pA3 ARG 71 HD3 0.17 0.00 -0.03 -0.04 3.22 3.32 1c8pA3 TYR 72 H -0.69 0.56 0.33 -0.55 8.29 7.94 1c8pA3 TYR 72 HA -0.40 0.18 1.15 -0.75 4.56 4.74 1c8pA3 TYR 72 HB2 -1.89 0.06 0.09 -0.04 3.06 1.28 1c8pA3 TYR 72 HB3 -2.04 -0.04 -0.05 -0.04 2.98 0.80 1c8pA3 TYR 72 HD2 -0.08 -0.03 -0.36 -0.04 7.15 6.64 1c8pA3 TYR 72 HE2 0.15 0.11 -0.03 -0.04 6.85 7.04 1c8pA3 TRP 73 H -0.14 0.22 -0.35 -0.55 7.97 7.14 1c8pA3 TRP 73 HA 0.02 0.47 0.94 -0.75 4.62 5.30 1c8pA3 TRP 73 HB2 -0.63 -0.10 -0.09 -0.04 3.23 2.37 1c8pA3 TRP 73 HB3 -0.12 0.08 -0.21 -0.04 3.23 2.94 1c8pA3 TRP 73 HD1 -0.37 -0.18 -0.48 -0.04 7.22 6.15 1c8pA3 TRP 73 HE1 -0.17 -0.05 -0.12 -0.04 10.20 9.81 1c8pA3 TRP 73 HE3 0.08 0.06 -0.24 -0.04 7.59 7.44 1c8pA3 TRP 73 HZ2 -0.05 -0.01 -0.05 -0.04 7.44 7.28 1c8pA3 TRP 73 HZ3 0.05 0.06 -0.01 -0.04 7.13 7.19 1c8pA3 TRP 73 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 1c8pA3 ALA 74 H 0.64 0.64 0.27 -0.55 8.40 9.40 1c8pA3 ALA 74 HA 0.68 0.25 1.30 -0.75 4.34 5.81 1c8pA3 ALA 74 HB3 0.75 -0.03 -0.07 -0.04 1.41 2.03 1c8pA3 ARG 75 H 0.41 0.72 0.42 -0.55 8.46 9.45 1c8pA3 ARG 75 HA 0.29 0.21 0.71 -0.75 4.34 4.80 1c8pA3 ARG 75 HB2 0.16 -0.08 0.06 -0.04 1.90 1.99 1c8pA3 ARG 75 HB3 0.03 0.09 -0.17 -0.04 1.80 1.71 1c8pA3 ARG 75 HG2 -0.45 0.00 -0.06 -0.04 1.67 1.13 1c8pA3 ARG 75 HG3 -0.83 -0.04 -0.09 -0.04 1.67 0.67 1c8pA3 ARG 75 HD2 -2.66 -0.01 -0.08 -0.04 3.22 0.43 1c8pA3 ARG 75 HD3 -1.21 0.03 -0.11 -0.04 3.22 1.89 1c8pA3 VAL 76 H 0.38 0.20 0.16 -0.55 8.24 8.44 1c8pA3 VAL 76 HA 0.31 0.42 0.75 -0.75 4.13 4.85 1c8pA3 VAL 76 HB -0.16 0.03 -0.36 -0.04 2.12 1.59 1c8pA3 VAL 76 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.66 1c8pA3 VAL 76 HG23 -0.82 0.02 -0.28 -0.04 0.95 -0.17 1c8pA3 ARG 77 H -0.08 0.53 0.24 -0.55 8.46 8.60 1c8pA3 ARG 77 HA -0.04 0.10 1.00 -0.75 4.34 4.65 1c8pA3 ARG 77 HB2 -0.09 -0.03 -0.06 -0.04 1.90 1.68 1c8pA3 ARG 77 HB3 -0.76 0.10 -0.22 -0.04 1.80 0.88 1c8pA3 ARG 77 HG2 -2.28 0.08 0.03 -0.04 1.67 -0.54 1c8pA3 ARG 77 HG3 -0.35 -0.14 0.23 -0.04 1.67 1.37 1c8pA3 ARG 77 HD2 -1.17 -0.05 -0.03 -0.04 3.22 1.92 1c8pA3 ARG 77 HD3 -0.56 -0.04 -0.08 -0.04 3.22 2.50 1c8pA3 VAL 78 H -0.00 0.09 0.18 -0.55 8.24 7.95 1c8pA3 VAL 78 HA -0.33 0.34 0.93 -0.75 4.13 4.32 1c8pA3 VAL 78 HB 0.05 0.02 0.04 -0.04 2.12 2.19 1c8pA3 VAL 78 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 1c8pA3 VAL 78 HG23 -0.34 0.00 -0.04 -0.04 0.95 0.53 1c8pA3 ARG 79 H -0.73 0.60 0.35 -0.55 8.46 8.13 1c8pA3 ARG 79 HA -0.79 0.11 0.92 -0.75 4.34 3.82 1c8pA3 ARG 79 HB2 -3.81 0.08 -0.13 -0.04 1.90 -2.00 1c8pA3 ARG 79 HB3 -1.32 -0.01 0.12 -0.04 1.80 0.55 1c8pA3 ARG 79 HG2 -0.80 -0.12 -0.22 -0.04 1.67 0.48 1c8pA3 ARG 79 HG3 -1.71 0.04 -0.04 -0.04 1.67 -0.08 1c8pA3 ARG 79 HD2 -0.50 0.08 -0.07 -0.04 3.22 2.68 1c8pA3 ARG 79 HD3 -0.51 -0.07 -0.04 -0.04 3.22 2.56 1c8pA3 THR 80 H -0.68 0.24 0.01 -0.55 8.28 7.31 1c8pA3 THR 80 HA -0.70 0.12 0.99 -0.75 4.39 4.04 1c8pA3 THR 80 HB -0.31 0.03 -0.00 -0.04 4.32 4.00 1c8pA3 THR 80 HG23 -0.31 0.03 -0.00 -0.04 1.22 0.89 1c8pA3 SER 81 H -0.55 0.21 -0.19 -0.55 8.46 7.39 1c8pA3 SER 81 HA -0.04 0.19 0.22 -0.75 4.49 4.11 1c8pA3 SER 81 HB2 -0.09 0.11 0.04 -0.04 3.95 3.97 1c8pA3 SER 81 HB3 -0.22 -0.04 0.04 -0.04 3.93 3.67 1c8pA3 ARG 82 H -0.43 -0.08 -0.59 -0.55 8.46 6.81 1c8pA3 ARG 82 HA -0.19 -0.07 0.25 -0.75 4.34 3.58 1c8pA3 ARG 82 HB2 -0.29 0.23 -0.20 -0.04 1.90 1.60 1c8pA3 ARG 82 HB3 -0.06 0.03 0.14 -0.04 1.80 1.87 1c8pA3 ARG 82 HG2 -0.17 -0.08 0.07 -0.04 1.67 1.44 1c8pA3 ARG 82 HG3 -0.16 -0.00 0.01 -0.04 1.67 1.48 1c8pA3 ARG 82 HD2 -0.16 0.01 0.05 -0.04 3.22 3.08 1c8pA3 ARG 82 HD3 -0.39 0.00 0.02 -0.04 3.22 2.80 1c8pA3 THR 83 H -0.09 -0.11 -0.77 -0.55 8.28 6.76 1c8pA3 THR 83 HA -0.02 0.00 0.33 -0.75 4.39 3.94 1c8pA3 THR 83 HB -0.02 0.04 0.03 -0.04 4.32 4.33 1c8pA3 THR 83 HG23 -0.05 -0.02 -0.21 -0.04 1.22 0.90 1c8pA3 GLY 84 H -0.01 0.68 0.43 -0.55 8.43 8.98 1c8pA3 GLY 84 HA2 0.01 0.19 0.85 -0.51 4.01 4.56 1c8pA3 GLY 84 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.84 1c8pA3 TYR 85 H 0.15 0.36 -0.41 -0.55 8.29 7.84 1c8pA3 TYR 85 HA -0.05 0.11 0.76 -0.75 4.56 4.63 1c8pA3 TYR 85 HB2 -0.07 -0.06 0.02 -0.04 3.06 2.91 1c8pA3 TYR 85 HB3 -0.09 -0.05 -0.27 -0.04 2.98 2.54 1c8pA3 TYR 85 HD2 -0.08 0.01 -0.07 -0.04 7.15 6.97 1c8pA3 TYR 85 HE2 -0.13 -0.12 -0.15 -0.04 6.85 6.42 1c8pA3 ASN 86 H -0.36 0.09 0.12 -0.55 8.53 7.83 1c8pA3 ASN 86 HA -0.26 0.12 0.51 -0.75 4.76 4.38 1c8pA3 ASN 86 HB2 -0.17 0.03 0.04 -0.04 2.88 2.74 1c8pA3 ASN 86 HB3 -0.18 0.02 0.08 -0.04 2.79 2.67 1c8pA3 ASN 86 HD21 -0.10 0.01 -0.12 -0.04 7.03 6.77 1c8pA3 ASN 86 HD22 -0.10 0.03 -0.09 -0.04 7.74 7.54 1c8pA3 GLY 87 H -0.18 0.16 0.10 -0.55 8.43 7.96 1c8pA3 GLY 87 HA2 -0.05 -0.03 0.45 -0.51 4.01 3.87 1c8pA3 GLY 87 HA3 0.05 0.05 0.33 -0.51 4.01 3.92 1c8pA3 ILE 88 H 0.05 0.05 0.22 -0.55 8.25 8.01 1c8pA3 ILE 88 HA 0.09 0.22 0.91 -0.75 4.18 4.65 1c8pA3 ILE 88 HB -0.02 -0.00 -0.10 -0.04 1.89 1.72 1c8pA3 ILE 88 HG12 0.06 -0.07 -0.04 -0.04 1.49 1.40 1c8pA3 ILE 88 HG13 0.11 0.41 -0.34 -0.04 1.21 1.35 1c8pA3 ILE 88 HG23 -0.00 0.04 0.04 -0.04 0.93 0.96 1c8pA3 ILE 88 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 1c8pA3 TRP 89 H 0.26 -0.09 0.15 -0.55 7.97 7.75 1c8pA3 TRP 89 HA 0.00 -0.09 0.41 -0.75 4.62 4.18 1c8pA3 TRP 89 HB2 -0.11 0.44 0.07 -0.04 3.23 3.59 1c8pA3 TRP 89 HB3 -0.18 -0.15 0.07 -0.04 3.23 2.94 1c8pA3 TRP 89 HD1 -0.02 -0.08 -0.56 -0.04 7.22 6.52 1c8pA3 TRP 89 HE1 -0.02 0.02 -0.13 -0.04 10.20 10.03 1c8pA3 TRP 89 HE3 -0.29 -0.05 -0.30 -0.04 7.59 6.91 1c8pA3 TRP 89 HZ2 -0.06 0.02 -0.10 -0.04 7.44 7.25 1c8pA3 TRP 89 HZ3 -0.25 -0.04 -0.09 -0.04 7.13 6.70 1c8pA3 TRP 89 HH2 -0.11 -0.02 -0.19 -0.04 7.19 6.83 1c8pA3 SER 90 H 0.18 0.22 0.16 -0.55 8.46 8.47 1c8pA3 SER 90 HA 0.05 0.19 0.58 -0.75 4.49 4.55 1c8pA3 SER 90 HB2 0.02 0.08 -0.03 -0.04 3.95 3.98 1c8pA3 SER 90 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 1c8pA3 GLU 91 H -0.05 -0.06 -0.00 -0.55 8.60 7.94 1c8pA3 GLU 91 HA -0.08 0.12 0.34 -0.75 4.29 3.91 1c8pA3 GLU 91 HB2 0.09 0.04 0.04 -0.04 2.09 2.21 1c8pA3 GLU 91 HB3 0.03 0.18 0.26 -0.04 1.99 2.43 1c8pA3 GLU 91 HG2 0.04 0.26 -0.34 -0.04 2.34 2.26 1c8pA3 GLU 91 HG3 0.04 -0.26 -0.31 -0.04 2.34 1.77 1c8pA3 TRP 92 H 0.11 0.22 0.03 -0.55 7.97 7.78 1c8pA3 TRP 92 HA -0.01 -0.06 0.33 -0.75 4.62 4.12 1c8pA3 TRP 92 HB2 -0.06 -0.04 -0.32 -0.04 3.23 2.77 1c8pA3 TRP 92 HB3 -0.09 0.07 -0.10 -0.04 3.23 3.07 1c8pA3 TRP 92 HD1 -0.14 -0.05 -0.08 -0.04 7.22 6.92 1c8pA3 TRP 92 HE1 -0.20 -0.02 -0.02 -0.04 10.20 9.92 1c8pA3 TRP 92 HE3 -0.05 -0.14 -0.12 -0.04 7.59 7.24 1c8pA3 TRP 92 HZ2 -0.18 0.01 -0.08 -0.04 7.44 7.15 1c8pA3 TRP 92 HZ3 -0.03 0.04 -0.38 -0.04 7.13 6.72 1c8pA3 TRP 92 HH2 -0.07 0.01 -0.29 -0.04 7.19 6.81 1c8pA3 SER 93 H 0.43 0.19 0.08 -0.55 8.46 8.60 1c8pA3 SER 93 HA 0.16 0.09 0.59 -0.75 4.49 4.59 1c8pA3 SER 93 HB2 0.16 0.06 0.14 -0.04 3.95 4.27 1c8pA3 SER 93 HB3 0.15 0.13 0.25 -0.04 3.93 4.42 1c8pA3 GLU 94 H 0.14 0.12 0.20 -0.55 8.60 8.52 1c8pA3 GLU 94 HA 0.15 0.03 0.38 -0.75 4.29 4.08 1c8pA3 GLU 94 HB2 0.11 0.02 0.17 -0.04 2.09 2.36 1c8pA3 GLU 94 HB3 0.13 0.00 0.05 -0.04 1.99 2.13 1c8pA3 GLU 94 HG2 0.12 0.00 -0.04 -0.04 2.34 2.38 1c8pA3 GLU 94 HG3 0.17 0.02 -0.03 -0.04 2.34 2.46 1c8pA3 ALA 95 H 0.22 0.08 0.13 -0.55 8.40 8.29 1c8pA3 ALA 95 HA 0.38 0.21 0.44 -0.75 4.34 4.62 1c8pA3 ALA 95 HB3 0.62 -0.02 0.01 -0.04 1.41 1.99 1c8pA3 ARG 96 H 0.31 0.54 0.39 -0.55 8.46 9.15 1c8pA3 ARG 96 HA 0.05 0.07 0.67 -0.75 4.34 4.37 1c8pA3 ARG 96 HB2 0.20 0.07 0.14 -0.04 1.90 2.26 1c8pA3 ARG 96 HB3 0.16 -0.08 -0.08 -0.04 1.80 1.77 1c8pA3 ARG 96 HG2 0.08 0.18 0.01 -0.04 1.67 1.90 1c8pA3 ARG 96 HG3 0.05 -0.05 0.05 -0.04 1.67 1.68 1c8pA3 ARG 96 HD2 0.07 -0.02 -0.07 -0.04 3.22 3.16 1c8pA3 ARG 96 HD3 0.14 0.07 -0.29 -0.04 3.22 3.09 1c8pA3 SER 97 H -0.35 0.18 0.21 -0.55 8.46 7.96 1c8pA3 SER 97 HA -0.74 0.40 1.04 -0.75 4.49 4.44 1c8pA3 SER 97 HB2 -2.66 -0.07 -0.09 -0.04 3.95 1.08 1c8pA3 SER 97 HB3 -3.66 0.05 -0.05 -0.04 3.93 0.23 1c8pA3 TRP 98 H -0.58 0.52 0.34 -0.55 7.97 7.70 1c8pA3 TRP 98 HA -0.21 0.13 0.83 -0.75 4.62 4.62 1c8pA3 TRP 98 HB2 -0.18 0.00 0.11 -0.04 3.23 3.11 1c8pA3 TRP 98 HB3 -0.17 0.00 -0.20 -0.04 3.23 2.82 1c8pA3 TRP 98 HD1 -1.51 0.32 -0.11 -0.04 7.22 5.88 1c8pA3 TRP 98 HE1 -0.93 0.02 -0.08 -0.04 10.20 9.16 1c8pA3 TRP 98 HE3 -0.12 -0.07 -0.17 -0.04 7.59 7.18 1c8pA3 TRP 98 HZ2 -0.08 0.01 -0.12 -0.04 7.44 7.21 1c8pA3 TRP 98 HZ3 0.13 -0.13 -0.03 -0.04 7.13 7.06 1c8pA3 TRP 98 HH2 0.27 -0.06 -0.18 -0.04 7.19 7.18 1c8pA3 ASP 99 H 0.05 0.13 0.17 -0.55 8.40 8.21 1c8pA3 ASP 99 HA -0.18 0.10 0.63 -0.75 4.63 4.43 1c8pA3 ASP 99 HB2 0.07 0.04 0.03 -0.04 2.71 2.82 1c8pA3 ASP 99 HB3 -0.00 -0.07 0.11 -0.04 2.70 2.69 1c8pA3 THR 100 H -0.06 0.08 0.20 -0.55 8.28 7.94 1c8pA3 THR 100 HA 0.12 0.23 0.91 -0.75 4.39 4.90 1c8pA3 THR 100 HB -0.01 -0.05 0.12 -0.04 4.32 4.35 1c8pA3 THR 100 HG23 -0.41 0.01 -0.09 -0.04 1.22 0.70 1c8pA3 GLU 101 H 0.06 -0.10 0.02 -0.55 8.60 8.04 1c8pA3 GLU 101 HA 0.05 -0.03 0.34 -0.75 4.29 3.91 1c8pA3 GLU 101 HB2 0.09 0.35 -0.00 -0.04 2.09 2.49 1c8pA3 GLU 101 HB3 0.05 -0.03 0.12 -0.04 1.99 2.09 1c8pA3 GLU 101 HG2 0.19 -0.06 -0.35 -0.04 2.34 2.07 1c8pA3 GLU 101 HG3 0.07 0.07 -0.13 -0.04 2.34 2.31 1c8pA3 SER 102 H 0.03 0.09 0.08 -0.55 8.46 8.11 1c8pA3 SER 102 HA 0.02 0.18 0.70 -0.75 4.49 4.64 1c8pA3 SER 102 HB2 0.02 0.04 0.10 -0.04 3.95 4.06 1c8pA3 SER 102 HB3 0.01 0.07 0.07 -0.04 3.93 4.04