============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 6 0.900 2.522 4.315 -4.116 -99.200 -91.000 TYR 19 0.840 -10.208 19.576 -14.759 -99.200 -91.000 PHE 21 1.000 -3.038 13.895 -12.176 -99.200 -91.000 HIS 24 0.900 -0.376 19.701 -17.941 -99.200 -91.000 TYR 28 0.840 -0.564 10.696 -17.256 -99.200 -91.000 TRP 35 1.040 -2.674 1.791 -5.416 -99.200 -91.000 TRP6 35 1.020 -1.156 0.059 -4.749 -99.200 -91.000 HIS 36 0.900 -7.804 1.940 -0.047 -99.200 -91.000 TRP 37 1.040 -0.507 0.973 1.762 -99.200 -91.000 TRP6 37 1.020 0.436 -0.581 0.200 -99.200 -91.000 HIS 40 0.900 -13.947 -7.294 1.279 -99.200 -91.000 HIS 44 0.900 -16.120 6.750 2.898 -99.200 -91.000 TYR 53 0.840 5.468 10.495 -14.093 -99.200 -91.000 TRP 57 1.040 13.872 13.301 -18.579 -99.200 -91.000 TRP6 57 1.020 15.547 11.729 -19.264 -99.200 -91.000 PHE 62 1.000 2.247 14.809 -12.838 -99.200 -91.000 PHE 78 1.000 13.444 4.319 -8.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8pA6 MET 1 HA -0.01 -0.06 0.18 -0.75 4.52 3.87 1r8pA6 MET 1 HB2 -0.32 -0.03 -0.02 -0.04 2.15 1.74 1r8pA6 MET 1 HB3 0.05 0.01 -0.17 -0.04 2.03 1.88 1r8pA6 MET 1 HG2 0.02 -0.02 -0.16 -0.04 2.63 2.42 1r8pA6 MET 1 HG3 -0.04 -0.00 -0.01 -0.04 2.56 2.46 1r8pA6 MET 1 HE3 -0.36 0.00 -0.09 -0.04 2.10 1.61 1r8pA6 THR 2 H 0.07 0.14 0.15 -0.55 8.28 8.08 1r8pA6 THR 2 HA 0.04 0.16 0.56 -0.75 4.39 4.40 1r8pA6 THR 2 HB 0.05 -0.01 0.29 -0.04 4.32 4.61 1r8pA6 THR 2 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 1r8pA6 PRO 3 HA -0.08 0.28 0.65 -0.51 4.44 4.78 1r8pA6 PRO 3 HB2 -0.10 0.02 0.06 -0.04 2.28 2.22 1r8pA6 PRO 3 HB3 0.10 0.01 0.13 -0.04 2.02 2.21 1r8pA6 PRO 3 HG2 0.02 -0.08 -0.03 -0.04 2.03 1.89 1r8pA6 PRO 3 HG3 -0.07 -0.09 -0.29 -0.04 2.03 1.53 1r8pA6 PRO 3 HD2 0.02 0.47 0.24 -0.04 3.68 4.37 1r8pA6 PRO 3 HD3 0.03 0.28 0.22 -0.04 3.65 4.14 1r8pA6 ILE 4 H -0.27 0.19 0.34 -0.55 8.25 7.97 1r8pA6 ILE 4 HA 0.07 0.40 0.97 -0.75 4.18 4.87 1r8pA6 ILE 4 HB 0.05 -0.09 -0.04 -0.04 1.89 1.77 1r8pA6 ILE 4 HG12 -0.10 0.07 -0.57 -0.04 1.49 0.85 1r8pA6 ILE 4 HG13 -0.24 -0.05 -0.04 -0.04 1.21 0.83 1r8pA6 ILE 4 HG23 0.01 0.05 -0.33 -0.04 0.93 0.62 1r8pA6 ILE 4 HD13 -0.07 -0.00 -0.28 -0.04 0.88 0.49 1r8pA6 VAL 5 H 0.07 0.16 0.27 -0.55 8.24 8.19 1r8pA6 VAL 5 HA 0.00 0.45 0.87 -0.75 4.13 4.69 1r8pA6 VAL 5 HB 0.02 0.00 -0.04 -0.04 2.12 2.06 1r8pA6 VAL 5 HG13 -0.16 0.09 -0.10 -0.04 0.97 0.75 1r8pA6 VAL 5 HG23 0.02 -0.01 0.06 -0.04 0.95 0.97 1r8pA6 HIS 6 H 0.16 0.18 0.13 -0.55 8.41 8.33 1r8pA6 HIS 6 HA 0.08 0.15 0.83 -0.75 4.63 4.94 1r8pA6 HIS 6 HB2 0.06 -0.04 0.08 -0.04 3.26 3.32 1r8pA6 HIS 6 HB3 0.06 0.02 -0.03 -0.04 3.20 3.21 1r8pA6 HIS 6 HD2 0.11 -0.05 -0.40 -0.04 6.97 6.59 1r8pA6 HIS 6 HE1 0.32 -0.01 -0.11 -0.04 7.75 7.91 1r8pA6 LEU 7 H 0.02 0.34 0.21 -0.55 8.37 8.39 1r8pA6 LEU 7 HA 0.07 0.54 1.02 -0.75 4.35 5.23 1r8pA6 LEU 7 HB2 0.08 -0.06 0.16 -0.04 1.64 1.78 1r8pA6 LEU 7 HB3 0.10 -0.03 0.02 -0.04 1.64 1.69 1r8pA6 LEU 7 HG 0.09 -0.08 -0.51 -0.04 1.64 1.10 1r8pA6 LEU 7 HD13 0.07 0.07 0.01 -0.04 0.93 1.05 1r8pA6 LEU 7 HD23 0.17 -0.01 -0.14 -0.04 0.89 0.87 1r8pA6 LYS 8 H 0.04 0.08 0.35 -0.55 8.42 8.34 1r8pA6 LYS 8 HA -0.02 0.34 0.98 -0.75 4.32 4.86 1r8pA6 LYS 8 HB2 -0.00 0.01 -0.21 -0.04 1.87 1.63 1r8pA6 LYS 8 HB3 0.02 -0.02 0.06 -0.04 1.79 1.80 1r8pA6 LYS 8 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.48 1r8pA6 LYS 8 HG3 -0.05 0.13 0.16 -0.04 1.46 1.66 1r8pA6 LYS 8 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.59 1r8pA6 LYS 8 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.62 1r8pA6 LYS 8 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1r8pA6 LYS 8 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1r8pA6 GLY 9 H -0.02 0.33 0.24 -0.55 8.43 8.44 1r8pA6 GLY 9 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1r8pA6 GLY 9 HA3 0.00 0.10 0.57 -0.51 4.01 4.17 1r8pA6 ASP 10 H -0.01 0.11 0.10 -0.55 8.40 8.06 1r8pA6 ASP 10 HA -0.04 0.11 0.47 -0.75 4.63 4.41 1r8pA6 ASP 10 HB2 -0.02 0.09 0.19 -0.04 2.71 2.92 1r8pA6 ASP 10 HB3 -0.03 -0.29 0.14 -0.04 2.70 2.49 1r8pA6 ALA 11 H -0.08 0.22 0.23 -0.55 8.40 8.23 1r8pA6 ALA 11 HA -0.04 0.12 0.31 -0.75 4.34 3.97 1r8pA6 ALA 11 HB3 -0.11 0.04 0.15 -0.04 1.41 1.45 1r8pA6 ASN 12 H -0.05 -0.00 -0.45 -0.55 8.53 7.48 1r8pA6 ASN 12 HA -0.03 0.14 0.53 -0.75 4.76 4.64 1r8pA6 ASN 12 HB2 -0.03 -0.08 0.08 -0.04 2.88 2.81 1r8pA6 ASN 12 HB3 -0.03 0.06 -0.01 -0.04 2.79 2.76 1r8pA6 ASN 12 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 1r8pA6 ASN 12 HD22 -0.04 0.05 -0.00 -0.04 7.74 7.71 1r8pA6 THR 13 H -0.03 0.05 -0.09 -0.55 8.28 7.66 1r8pA6 THR 13 HA -0.02 0.04 0.33 -0.75 4.39 3.99 1r8pA6 THR 13 HB -0.01 0.10 0.03 -0.04 4.32 4.40 1r8pA6 THR 13 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1r8pA6 LEU 14 H -0.02 0.21 -1.05 -0.55 8.37 6.96 1r8pA6 LEU 14 HA 0.02 0.09 0.50 -0.75 4.35 4.20 1r8pA6 LEU 14 HB2 -0.01 0.18 -0.04 -0.04 1.64 1.74 1r8pA6 LEU 14 HB3 0.01 -0.02 -0.15 -0.04 1.64 1.45 1r8pA6 LEU 14 HG 0.01 -0.06 -0.41 -0.04 1.64 1.14 1r8pA6 LEU 14 HD13 -0.01 0.05 -0.33 -0.04 0.93 0.61 1r8pA6 LEU 14 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 1r8pA6 LYS 15 H -0.02 0.33 -0.01 -0.55 8.42 8.17 1r8pA6 LYS 15 HA -0.02 0.04 0.38 -0.75 4.32 3.96 1r8pA6 LYS 15 HB2 -0.02 0.04 0.17 -0.04 1.87 2.02 1r8pA6 LYS 15 HB3 -0.03 0.09 0.20 -0.04 1.79 2.01 1r8pA6 LYS 15 HG2 -0.03 -0.00 -0.22 -0.04 1.46 1.17 1r8pA6 LYS 15 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1r8pA6 LYS 15 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1r8pA6 LYS 15 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1r8pA6 LYS 15 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 1r8pA6 LYS 15 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 1r8pA6 CYS 16 H -0.04 0.30 -0.33 -0.55 8.50 7.88 1r8pA6 CYS 16 HA -0.07 0.06 0.39 -0.75 4.58 4.20 1r8pA6 CYS 16 HB2 -0.06 0.00 0.04 -0.04 2.97 2.91 1r8pA6 CYS 16 HB3 -0.05 0.08 -0.02 -0.04 2.97 2.94 1r8pA6 LEU 17 H -0.07 0.23 -0.36 -0.55 8.37 7.62 1r8pA6 LEU 17 HA -0.19 0.06 0.36 -0.75 4.35 3.82 1r8pA6 LEU 17 HB2 -0.04 0.16 0.19 -0.04 1.64 1.91 1r8pA6 LEU 17 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.55 1r8pA6 LEU 17 HG -0.01 -0.00 0.10 -0.04 1.64 1.69 1r8pA6 LEU 17 HD13 0.07 0.01 -0.01 -0.04 0.93 0.97 1r8pA6 LEU 17 HD23 0.11 -0.00 0.02 -0.04 0.89 0.98 1r8pA6 ARG 18 H -0.22 0.45 -0.20 -0.55 8.46 7.93 1r8pA6 ARG 18 HA -0.53 0.00 0.29 -0.75 4.34 3.35 1r8pA6 ARG 18 HB2 -0.03 0.01 0.08 -0.04 1.90 1.93 1r8pA6 ARG 18 HB3 -0.06 0.19 0.07 -0.04 1.80 1.95 1r8pA6 ARG 18 HG2 -0.00 -0.01 -0.22 -0.04 1.67 1.39 1r8pA6 ARG 18 HG3 0.07 -0.02 -0.00 -0.04 1.67 1.68 1r8pA6 ARG 18 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1r8pA6 ARG 18 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 1r8pA6 TYR 19 H -0.07 0.30 -0.58 -0.55 8.29 7.39 1r8pA6 TYR 19 HA -0.09 -0.01 0.39 -0.75 4.56 4.10 1r8pA6 TYR 19 HB2 -0.08 -0.04 0.10 -0.04 3.06 3.00 1r8pA6 TYR 19 HB3 -0.13 0.36 0.17 -0.04 2.98 3.35 1r8pA6 TYR 19 HD2 -0.06 0.03 -0.15 -0.04 7.15 6.93 1r8pA6 TYR 19 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1r8pA6 ARG 20 H -0.22 0.53 -0.18 -0.55 8.46 8.04 1r8pA6 ARG 20 HA -0.04 0.01 0.47 -0.75 4.34 4.03 1r8pA6 ARG 20 HB2 -0.24 0.20 0.17 -0.04 1.90 1.99 1r8pA6 ARG 20 HB3 0.09 -0.02 0.05 -0.04 1.80 1.88 1r8pA6 ARG 20 HG2 0.16 -0.06 0.00 -0.04 1.67 1.74 1r8pA6 ARG 20 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 1r8pA6 ARG 20 HD2 0.07 0.04 0.00 -0.04 3.22 3.28 1r8pA6 ARG 20 HD3 0.10 -0.02 0.03 -0.04 3.22 3.30 1r8pA6 PHE 21 H -0.46 0.40 -0.29 -0.55 8.34 7.44 1r8pA6 PHE 21 HA 0.31 0.04 0.27 -0.75 4.62 4.49 1r8pA6 PHE 21 HB2 0.08 0.19 0.02 -0.04 3.15 3.40 1r8pA6 PHE 21 HB3 0.28 -0.07 -0.01 -0.04 3.06 3.22 1r8pA6 PHE 21 HD2 0.11 -0.02 -0.17 -0.04 7.28 7.15 1r8pA6 PHE 21 HE2 0.12 0.01 -0.14 -0.04 7.38 7.33 1r8pA6 PHE 21 HZ 0.18 -0.03 -0.15 -0.04 7.32 7.28 1r8pA6 LYS 22 H -0.07 0.36 -0.67 -0.55 8.42 7.48 1r8pA6 LYS 22 HA 0.01 -0.00 0.38 -0.75 4.32 3.95 1r8pA6 LYS 22 HB2 -0.40 0.19 0.12 -0.04 1.87 1.75 1r8pA6 LYS 22 HB3 -0.18 -0.07 0.06 -0.04 1.79 1.55 1r8pA6 LYS 22 HG2 -0.12 0.12 0.10 -0.04 1.46 1.52 1r8pA6 LYS 22 HG3 -0.27 -0.05 0.11 -0.04 1.46 1.21 1r8pA6 LYS 22 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 1r8pA6 LYS 22 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 1r8pA6 LYS 22 HE2 0.07 0.06 -0.08 -0.04 2.99 3.00 1r8pA6 LYS 22 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1r8pA6 LYS 23 H -0.28 0.40 -0.30 -0.55 8.42 7.69 1r8pA6 LYS 23 HA -0.26 0.03 0.46 -0.75 4.32 3.80 1r8pA6 LYS 23 HB2 -0.81 0.24 0.12 -0.04 1.87 1.38 1r8pA6 LYS 23 HB3 -0.68 -0.03 0.10 -0.04 1.79 1.14 1r8pA6 LYS 23 HG2 -0.24 -0.06 -0.02 -0.04 1.46 1.10 1r8pA6 LYS 23 HG3 -0.21 0.04 0.08 -0.04 1.46 1.33 1r8pA6 LYS 23 HD2 -0.05 0.02 0.06 -0.04 1.69 1.67 1r8pA6 LYS 23 HD3 -0.08 -0.04 0.04 -0.04 1.68 1.56 1r8pA6 LYS 23 HE2 0.01 -0.04 0.02 -0.04 2.99 2.95 1r8pA6 LYS 23 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 1r8pA6 HIS 24 H -0.12 0.34 -0.73 -0.55 8.41 7.35 1r8pA6 HIS 24 HA 0.04 0.12 0.68 -0.75 4.63 4.72 1r8pA6 HIS 24 HB2 0.23 -0.01 0.07 -0.04 3.26 3.50 1r8pA6 HIS 24 HB3 0.11 -0.04 0.08 -0.04 3.20 3.30 1r8pA6 HIS 24 HD2 0.08 0.01 -0.21 -0.04 6.97 6.81 1r8pA6 HIS 24 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 1r8pA6 CYS 25 H 0.02 0.30 -0.08 -0.55 8.50 8.19 1r8pA6 CYS 25 HA 0.01 0.06 0.39 -0.75 4.58 4.29 1r8pA6 CYS 25 HB2 0.08 0.06 0.14 -0.04 2.97 3.21 1r8pA6 CYS 25 HB3 -0.02 -0.01 0.08 -0.04 2.97 2.97 1r8pA6 THR 26 H -0.08 0.03 -0.75 -0.55 8.28 6.93 1r8pA6 THR 26 HA -0.23 0.20 0.63 -0.75 4.39 4.23 1r8pA6 THR 26 HB -0.04 -0.00 0.11 -0.04 4.32 4.34 1r8pA6 THR 26 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 1r8pA6 LEU 27 H -0.35 0.47 -0.36 -0.55 8.37 7.58 1r8pA6 LEU 27 HA 0.06 0.06 0.65 -0.75 4.35 4.36 1r8pA6 LEU 27 HB2 0.25 0.39 0.20 -0.04 1.64 2.44 1r8pA6 LEU 27 HB3 0.51 -0.07 -0.05 -0.04 1.64 1.99 1r8pA6 LEU 27 HG 0.23 -0.05 -0.01 -0.04 1.64 1.77 1r8pA6 LEU 27 HD13 0.11 -0.00 -0.15 -0.04 0.93 0.84 1r8pA6 LEU 27 HD23 0.18 -0.00 -0.04 -0.04 0.89 0.99 1r8pA6 TYR 28 H -1.11 0.14 -0.06 -0.55 8.29 6.70 1r8pA6 TYR 28 HA -1.16 0.12 0.77 -0.75 4.56 3.54 1r8pA6 TYR 28 HB2 -0.73 -0.08 -0.01 -0.04 3.06 2.20 1r8pA6 TYR 28 HB3 -1.04 0.02 -0.10 -0.04 2.98 1.81 1r8pA6 TYR 28 HD2 -0.22 -0.05 -0.31 -0.04 7.15 6.53 1r8pA6 TYR 28 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1r8pA6 THR 29 H -0.36 0.71 0.36 -0.55 8.28 8.45 1r8pA6 THR 29 HA -0.11 0.17 0.74 -0.75 4.39 4.43 1r8pA6 THR 29 HB -0.12 0.10 -0.07 -0.04 4.32 4.20 1r8pA6 THR 29 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.05 1r8pA6 ALA 30 H -0.09 0.14 0.13 -0.55 8.40 8.03 1r8pA6 ALA 30 HA 0.00 0.13 0.60 -0.75 4.34 4.32 1r8pA6 ALA 30 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.24 1r8pA6 VAL 31 H -0.07 0.19 0.06 -0.55 8.24 7.88 1r8pA6 VAL 31 HA -0.29 0.12 0.74 -0.75 4.13 3.95 1r8pA6 VAL 31 HB -0.53 -0.01 0.04 -0.04 2.12 1.58 1r8pA6 VAL 31 HG13 -0.05 -0.01 0.10 -0.04 0.97 0.96 1r8pA6 VAL 31 HG23 -0.13 0.03 -0.08 -0.04 0.95 0.73 1r8pA6 SER 32 H -0.17 0.41 0.30 -0.55 8.46 8.45 1r8pA6 SER 32 HA -0.16 0.02 0.56 -0.75 4.49 4.17 1r8pA6 SER 32 HB2 -0.23 0.08 0.16 -0.04 3.95 3.92 1r8pA6 SER 32 HB3 -0.33 0.06 0.05 -0.04 3.93 3.67 1r8pA6 SER 33 H -0.14 0.04 0.14 -0.55 8.46 7.96 1r8pA6 SER 33 HA -0.04 0.04 0.36 -0.75 4.49 4.10 1r8pA6 SER 33 HB2 -0.04 0.00 0.11 -0.04 3.95 3.99 1r8pA6 SER 33 HB3 -0.07 -0.01 0.14 -0.04 3.93 3.96 1r8pA6 THR 34 H 0.00 0.05 0.15 -0.55 8.28 7.93 1r8pA6 THR 34 HA 0.09 0.22 0.53 -0.75 4.39 4.47 1r8pA6 THR 34 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 1r8pA6 THR 34 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1r8pA6 TRP 35 H 0.32 0.78 0.50 -0.55 7.97 9.02 1r8pA6 TRP 35 HA -0.38 0.12 0.73 -0.75 4.62 4.33 1r8pA6 TRP 35 HB2 -0.27 -0.03 0.06 -0.04 3.23 2.95 1r8pA6 TRP 35 HB3 -0.20 0.07 -0.34 -0.04 3.23 2.72 1r8pA6 TRP 35 HD1 -0.25 0.28 0.25 -0.04 7.22 7.45 1r8pA6 TRP 35 HE1 -0.50 -0.08 -0.13 -0.04 10.20 9.45 1r8pA6 TRP 35 HE3 -0.23 0.03 -0.07 -0.04 7.59 7.28 1r8pA6 TRP 35 HZ2 0.08 -0.02 -0.11 -0.04 7.44 7.34 1r8pA6 TRP 35 HZ3 -0.08 0.00 -0.07 -0.04 7.13 6.94 1r8pA6 TRP 35 HH2 0.08 -0.01 -0.09 -0.04 7.19 7.14 1r8pA6 HIS 36 H -0.65 0.26 0.13 -0.55 8.41 7.61 1r8pA6 HIS 36 HA -1.36 0.11 0.50 -0.75 4.63 3.13 1r8pA6 HIS 36 HB2 -0.36 -0.07 0.03 -0.04 3.26 2.82 1r8pA6 HIS 36 HB3 -0.38 0.03 -0.38 -0.04 3.20 2.43 1r8pA6 HIS 36 HD2 -0.10 -0.01 -1.04 -0.04 6.97 5.77 1r8pA6 HIS 36 HE1 -0.04 0.08 -0.12 -0.04 7.75 7.63 1r8pA6 TRP 37 H -0.44 0.10 0.09 -0.55 7.97 7.18 1r8pA6 TRP 37 HA -0.05 0.10 0.55 -0.75 4.62 4.46 1r8pA6 TRP 37 HB2 -0.08 -0.02 0.15 -0.04 3.23 3.24 1r8pA6 TRP 37 HB3 -0.05 0.03 0.02 -0.04 3.23 3.20 1r8pA6 TRP 37 HD1 -0.10 -0.01 0.03 -0.04 7.22 7.10 1r8pA6 TRP 37 HE1 -0.08 0.02 -0.03 -0.04 10.20 10.07 1r8pA6 TRP 37 HE3 -0.07 0.03 -0.03 -0.04 7.59 7.48 1r8pA6 TRP 37 HZ2 -0.01 0.01 -0.07 -0.04 7.44 7.34 1r8pA6 TRP 37 HZ3 0.07 0.02 -0.06 -0.04 7.13 7.13 1r8pA6 TRP 37 HH2 0.15 0.01 -0.06 -0.04 7.19 7.25 1r8pA6 THR 38 H 0.29 0.28 0.20 -0.55 8.28 8.50 1r8pA6 THR 38 HA 0.14 0.00 0.41 -0.75 4.39 4.18 1r8pA6 THR 38 HB 0.28 0.14 -0.79 -0.04 4.32 3.91 1r8pA6 THR 38 HG23 0.23 -0.00 -0.34 -0.04 1.22 1.06 1r8pA6 GLY 39 H 0.11 0.11 0.16 -0.55 8.43 8.26 1r8pA6 GLY 39 HA2 0.12 0.14 0.64 -0.51 4.01 4.40 1r8pA6 GLY 39 HA3 0.10 0.01 0.34 -0.51 4.01 3.95 1r8pA6 HIS 40 H 0.15 0.08 0.09 -0.55 8.41 8.18 1r8pA6 HIS 40 HA 0.06 0.18 0.49 -0.75 4.63 4.61 1r8pA6 HIS 40 HB2 0.04 0.10 -0.40 -0.04 3.26 2.97 1r8pA6 HIS 40 HB3 0.04 -0.00 -0.17 -0.04 3.20 3.02 1r8pA6 HIS 40 HD2 0.04 0.10 0.11 -0.04 6.97 7.17 1r8pA6 HIS 40 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 1r8pA6 ASN 41 H -1.14 0.18 0.07 -0.55 8.53 7.08 1r8pA6 ASN 41 HA -0.07 0.04 0.34 -0.75 4.76 4.31 1r8pA6 ASN 41 HB2 -0.44 0.00 0.19 -0.04 2.88 2.59 1r8pA6 ASN 41 HB3 -0.12 0.03 0.09 -0.04 2.79 2.74 1r8pA6 ASN 41 HD21 -0.05 0.02 -0.01 -0.04 7.03 6.95 1r8pA6 ASN 41 HD22 -0.07 0.04 -0.01 -0.04 7.74 7.66 1r8pA6 VAL 42 H 0.03 0.19 0.48 -0.55 8.24 8.39 1r8pA6 VAL 42 HA 0.02 0.20 0.88 -0.75 4.13 4.48 1r8pA6 VAL 42 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1r8pA6 VAL 42 HG13 0.09 -0.01 -0.34 -0.04 0.97 0.66 1r8pA6 VAL 42 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 1r8pA6 LYS 43 H 0.03 0.08 0.19 -0.55 8.42 8.17 1r8pA6 LYS 43 HA 0.04 0.15 0.79 -0.75 4.32 4.55 1r8pA6 LYS 43 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 1r8pA6 LYS 43 HB3 -0.03 -0.15 0.05 -0.04 1.79 1.62 1r8pA6 LYS 43 HG2 0.01 0.38 -0.05 -0.04 1.46 1.76 1r8pA6 LYS 43 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 1r8pA6 LYS 43 HD2 0.06 -0.19 0.13 -0.04 1.69 1.64 1r8pA6 LYS 43 HD3 0.03 0.08 0.11 -0.04 1.68 1.85 1r8pA6 LYS 43 HE2 -0.00 0.05 0.03 -0.04 2.99 3.02 1r8pA6 LYS 43 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 1r8pA6 HIS 44 H 0.30 0.18 0.12 -0.55 8.41 8.47 1r8pA6 HIS 44 HA 0.02 0.23 0.72 -0.75 4.63 4.85 1r8pA6 HIS 44 HB2 0.00 0.05 0.11 -0.04 3.26 3.39 1r8pA6 HIS 44 HB3 -0.00 -0.01 -0.00 -0.04 3.20 3.14 1r8pA6 HIS 44 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.93 1r8pA6 HIS 44 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 1r8pA6 LYS 45 H 0.09 -0.06 -0.15 -0.55 8.42 7.74 1r8pA6 LYS 45 HA -0.29 0.06 0.59 -0.75 4.32 3.93 1r8pA6 LYS 45 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 1r8pA6 LYS 45 HB3 -0.03 -0.08 0.17 -0.04 1.79 1.82 1r8pA6 LYS 45 HG2 -0.07 0.06 -0.29 -0.04 1.46 1.12 1r8pA6 LYS 45 HG3 -0.08 -0.06 0.02 -0.04 1.46 1.30 1r8pA6 LYS 45 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1r8pA6 LYS 45 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1r8pA6 LYS 45 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1r8pA6 LYS 45 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 1r8pA6 SER 46 H -0.13 -0.05 -0.02 -0.55 8.46 7.72 1r8pA6 SER 46 HA -0.13 0.00 0.33 -0.75 4.49 3.94 1r8pA6 SER 46 HB2 -0.92 0.05 -0.14 -0.04 3.95 2.90 1r8pA6 SER 46 HB3 -0.29 0.01 0.08 -0.04 3.93 3.68 1r8pA6 ALA 47 H -0.08 0.08 0.11 -0.55 8.40 7.97 1r8pA6 ALA 47 HA 0.12 0.01 0.31 -0.75 4.34 4.02 1r8pA6 ALA 47 HB3 -0.01 0.07 -0.06 -0.04 1.41 1.37 1r8pA6 ILE 48 H -0.09 0.27 0.17 -0.55 8.25 8.06 1r8pA6 ILE 48 HA -0.06 0.30 1.02 -0.75 4.18 4.68 1r8pA6 ILE 48 HB -0.52 0.20 0.23 -0.04 1.89 1.76 1r8pA6 ILE 48 HG12 -0.10 0.10 -0.02 -0.04 1.49 1.43 1r8pA6 ILE 48 HG13 -0.13 0.01 -0.45 -0.04 1.21 0.60 1r8pA6 ILE 48 HG23 -0.33 -0.04 -0.09 -0.04 0.93 0.43 1r8pA6 ILE 48 HD13 -0.28 -0.04 -0.04 -0.04 0.88 0.49 1r8pA6 VAL 49 H -0.00 0.37 0.26 -0.55 8.24 8.32 1r8pA6 VAL 49 HA 0.11 0.22 0.97 -0.75 4.13 4.67 1r8pA6 VAL 49 HB 0.08 -0.04 0.13 -0.04 2.12 2.25 1r8pA6 VAL 49 HG13 0.03 0.04 -0.06 -0.04 0.97 0.93 1r8pA6 VAL 49 HG23 0.06 -0.05 -0.30 -0.04 0.95 0.61 1r8pA6 THR 50 H 0.01 0.19 0.16 -0.55 8.28 8.09 1r8pA6 THR 50 HA 0.01 0.40 0.90 -0.75 4.39 4.95 1r8pA6 THR 50 HB -0.16 -0.01 0.10 -0.04 4.32 4.21 1r8pA6 THR 50 HG23 0.11 -0.04 -0.15 -0.04 1.22 1.10 1r8pA6 LEU 51 H 0.03 0.19 0.32 -0.55 8.37 8.36 1r8pA6 LEU 51 HA -0.19 0.23 1.00 -0.75 4.35 4.64 1r8pA6 LEU 51 HB2 -0.11 0.04 0.03 -0.04 1.64 1.57 1r8pA6 LEU 51 HB3 -0.15 -0.01 -0.08 -0.04 1.64 1.36 1r8pA6 LEU 51 HG -0.34 0.11 0.03 -0.04 1.64 1.40 1r8pA6 LEU 51 HD13 -0.46 0.01 -0.17 -0.04 0.93 0.28 1r8pA6 LEU 51 HD23 -0.87 -0.01 -0.11 -0.04 0.89 -0.15 1r8pA6 THR 52 H -0.16 0.35 0.26 -0.55 8.28 8.19 1r8pA6 THR 52 HA 0.03 0.29 0.90 -0.75 4.39 4.85 1r8pA6 THR 52 HB -0.04 0.08 0.00 -0.04 4.32 4.32 1r8pA6 THR 52 HG23 -0.05 -0.02 -0.12 -0.04 1.22 0.98 1r8pA6 TYR 53 H 0.15 0.79 0.33 -0.55 8.29 9.01 1r8pA6 TYR 53 HA -0.07 0.06 0.96 -0.75 4.56 4.75 1r8pA6 TYR 53 HB2 -0.11 0.09 0.06 -0.04 3.06 3.06 1r8pA6 TYR 53 HB3 -0.13 -0.03 0.10 -0.04 2.98 2.87 1r8pA6 TYR 53 HD2 -0.11 0.05 -0.21 -0.04 7.15 6.84 1r8pA6 TYR 53 HE2 -0.25 0.02 -0.22 -0.04 6.85 6.36 1r8pA6 ASP 54 H -0.01 0.20 0.14 -0.55 8.40 8.18 1r8pA6 ASP 54 HA -0.04 0.15 0.65 -0.75 4.63 4.63 1r8pA6 ASP 54 HB2 -0.02 0.02 0.10 -0.04 2.71 2.77 1r8pA6 ASP 54 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 1r8pA6 SER 55 H -0.10 0.10 -0.02 -0.55 8.46 7.88 1r8pA6 SER 55 HA -0.60 0.25 0.82 -0.75 4.49 4.20 1r8pA6 SER 55 HB2 -0.80 -0.13 0.01 -0.04 3.95 2.98 1r8pA6 SER 55 HB3 -2.18 -0.01 0.09 -0.04 3.93 1.80 1r8pA6 GLU 56 H -0.82 0.21 0.17 -0.55 8.60 7.62 1r8pA6 GLU 56 HA -0.19 0.16 0.51 -0.75 4.29 4.02 1r8pA6 GLU 56 HB2 -0.24 -0.04 0.24 -0.04 2.09 2.01 1r8pA6 GLU 56 HB3 -0.04 0.04 0.04 -0.04 1.99 1.98 1r8pA6 GLU 56 HG2 -0.01 0.03 0.07 -0.04 2.34 2.39 1r8pA6 GLU 56 HG3 -0.09 0.09 0.08 -0.04 2.34 2.38 1r8pA6 TRP 57 H -0.37 0.13 0.06 -0.55 7.97 7.24 1r8pA6 TRP 57 HA 0.01 0.08 0.37 -0.75 4.62 4.33 1r8pA6 TRP 57 HB2 0.02 0.06 0.02 -0.04 3.23 3.29 1r8pA6 TRP 57 HB3 0.02 0.04 0.12 -0.04 3.23 3.37 1r8pA6 TRP 57 HD1 0.03 0.09 -0.35 -0.04 7.22 6.95 1r8pA6 TRP 57 HE1 0.03 0.08 -0.03 -0.04 10.20 10.24 1r8pA6 TRP 57 HE3 0.02 0.02 0.08 -0.04 7.59 7.66 1r8pA6 TRP 57 HZ2 0.02 0.06 0.01 -0.04 7.44 7.49 1r8pA6 TRP 57 HZ3 0.01 0.05 0.05 -0.04 7.13 7.20 1r8pA6 TRP 57 HH2 0.02 0.06 0.04 -0.04 7.19 7.26 1r8pA6 GLN 58 H -0.75 0.00 -0.58 -0.55 8.47 6.60 1r8pA6 GLN 58 HA 0.32 0.04 0.34 -0.75 4.36 4.31 1r8pA6 GLN 58 HB2 0.00 -0.09 0.06 -0.04 2.15 2.08 1r8pA6 GLN 58 HB3 0.01 0.14 0.07 -0.04 2.02 2.20 1r8pA6 GLN 58 HG2 0.31 0.17 0.01 -0.04 2.40 2.84 1r8pA6 GLN 58 HG3 0.23 -0.04 0.10 -0.04 2.39 2.64 1r8pA6 GLN 58 HE21 0.05 0.88 0.07 -0.04 6.97 7.93 1r8pA6 GLN 58 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.51 1r8pA6 ARG 59 H -0.16 0.38 -0.29 -0.55 8.46 7.84 1r8pA6 ARG 59 HA -0.63 0.02 0.35 -0.75 4.34 3.33 1r8pA6 ARG 59 HB2 -0.47 0.00 0.13 -0.04 1.90 1.53 1r8pA6 ARG 59 HB3 -0.19 0.14 0.16 -0.04 1.80 1.87 1r8pA6 ARG 59 HG2 -0.19 -0.02 -0.23 -0.04 1.67 1.20 1r8pA6 ARG 59 HG3 -0.57 -0.02 -0.03 -0.04 1.67 1.00 1r8pA6 ARG 59 HD2 -0.18 0.05 -0.05 -0.04 3.22 3.00 1r8pA6 ARG 59 HD3 -0.27 -0.02 -0.02 -0.04 3.22 2.88 1r8pA6 ASP 60 H 0.01 0.29 -0.24 -0.55 8.40 7.91 1r8pA6 ASP 60 HA 0.03 0.03 0.37 -0.75 4.63 4.30 1r8pA6 ASP 60 HB2 0.11 0.23 0.20 -0.04 2.71 3.21 1r8pA6 ASP 60 HB3 0.06 -0.03 0.02 -0.04 2.70 2.71 1r8pA6 GLN 61 H 0.12 0.38 -0.22 -0.55 8.47 8.20 1r8pA6 GLN 61 HA 0.05 0.02 0.38 -0.75 4.36 4.07 1r8pA6 GLN 61 HB2 0.16 0.18 0.17 -0.04 2.15 2.62 1r8pA6 GLN 61 HB3 0.08 -0.02 0.01 -0.04 2.02 2.06 1r8pA6 GLN 61 HG2 0.08 -0.02 -0.01 -0.04 2.40 2.41 1r8pA6 GLN 61 HG3 0.17 0.13 0.04 -0.04 2.39 2.68 1r8pA6 GLN 61 HE21 0.09 -0.02 -0.03 -0.04 6.97 6.97 1r8pA6 GLN 61 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 1r8pA6 PHE 62 H 0.22 0.49 -0.17 -0.55 8.34 8.33 1r8pA6 PHE 62 HA 0.05 0.00 0.34 -0.75 4.62 4.26 1r8pA6 PHE 62 HB2 0.19 0.04 0.06 -0.04 3.15 3.40 1r8pA6 PHE 62 HB3 -0.05 0.19 0.11 -0.04 3.06 3.26 1r8pA6 PHE 62 HD2 0.11 0.02 -0.15 -0.04 7.28 7.22 1r8pA6 PHE 62 HE2 0.05 0.00 -0.11 -0.04 7.38 7.28 1r8pA6 PHE 62 HZ -0.95 -0.02 -0.12 -0.04 7.32 6.19 1r8pA6 LEU 63 H 0.13 0.41 -0.37 -0.55 8.37 7.99 1r8pA6 LEU 63 HA 0.00 0.04 0.31 -0.75 4.35 3.96 1r8pA6 LEU 63 HB2 0.03 0.26 0.11 -0.04 1.64 2.00 1r8pA6 LEU 63 HB3 0.03 -0.07 0.05 -0.04 1.64 1.60 1r8pA6 LEU 63 HG 0.10 0.18 0.09 -0.04 1.64 1.97 1r8pA6 LEU 63 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1r8pA6 LEU 63 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.92 1r8pA6 SER 64 H -0.02 0.39 -0.53 -0.55 8.46 7.75 1r8pA6 SER 64 HA -0.04 0.07 0.62 -0.75 4.49 4.39 1r8pA6 SER 64 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.90 1r8pA6 SER 64 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 1r8pA6 GLN 65 H -0.18 0.34 -0.31 -0.55 8.47 7.77 1r8pA6 GLN 65 HA -0.27 0.07 0.67 -0.75 4.36 4.08 1r8pA6 GLN 65 HB2 -0.36 0.04 0.12 -0.04 2.15 1.91 1r8pA6 GLN 65 HB3 -0.83 -0.05 0.00 -0.04 2.02 1.10 1r8pA6 GLN 65 HG2 -0.12 0.10 -0.17 -0.04 2.40 2.16 1r8pA6 GLN 65 HG3 -0.05 -0.13 -0.35 -0.04 2.39 1.82 1r8pA6 GLN 65 HE21 -0.09 0.02 -0.13 -0.04 6.97 6.73 1r8pA6 GLN 65 HE22 -0.09 -0.04 -0.04 -0.04 7.69 7.48 1r8pA6 VAL 66 H -0.32 0.49 -0.16 -0.55 8.24 7.70 1r8pA6 VAL 66 HA 0.01 0.12 0.80 -0.75 4.13 4.31 1r8pA6 VAL 66 HB 0.11 -0.03 -0.02 -0.04 2.12 2.15 1r8pA6 VAL 66 HG13 0.05 0.02 -0.34 -0.04 0.97 0.66 1r8pA6 VAL 66 HG23 -1.03 -0.00 -0.01 -0.04 0.95 -0.13 1r8pA6 LYS 67 H -0.01 0.11 -0.14 -0.55 8.42 7.84 1r8pA6 LYS 67 HA -0.01 0.06 0.36 -0.75 4.32 3.98 1r8pA6 LYS 67 HB2 0.01 0.04 -0.01 -0.04 1.87 1.87 1r8pA6 LYS 67 HB3 0.00 0.01 0.08 -0.04 1.79 1.85 1r8pA6 LYS 67 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 1r8pA6 LYS 67 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.35 1r8pA6 LYS 67 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1r8pA6 LYS 67 HD3 0.02 0.01 -0.01 -0.04 1.68 1.67 1r8pA6 LYS 67 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1r8pA6 LYS 67 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1r8pA6 ILE 68 H 0.02 0.06 0.24 -0.55 8.25 8.03 1r8pA6 ILE 68 HA 0.06 0.12 0.69 -0.75 4.18 4.30 1r8pA6 ILE 68 HB 0.04 -0.05 0.23 -0.04 1.89 2.07 1r8pA6 ILE 68 HG12 0.08 -0.05 0.03 -0.04 1.49 1.51 1r8pA6 ILE 68 HG13 0.11 -0.05 0.05 -0.04 1.21 1.27 1r8pA6 ILE 68 HG23 0.04 0.00 0.00 -0.04 0.93 0.94 1r8pA6 ILE 68 HD13 0.07 0.07 -0.05 -0.04 0.88 0.93 1r8pA6 PRO 69 HA 0.02 0.16 0.39 -0.51 4.44 4.49 1r8pA6 PRO 69 HB2 0.02 -0.20 0.21 -0.04 2.28 2.27 1r8pA6 PRO 69 HB3 0.01 0.11 0.14 -0.04 2.02 2.24 1r8pA6 PRO 69 HG2 0.03 -0.22 0.08 -0.04 2.03 1.88 1r8pA6 PRO 69 HG3 0.03 0.12 0.08 -0.04 2.03 2.23 1r8pA6 PRO 69 HD2 0.06 0.11 0.24 -0.04 3.68 4.05 1r8pA6 PRO 69 HD3 0.06 0.26 0.22 -0.04 3.65 4.14 1r8pA6 LYS 70 H 0.01 0.12 0.13 -0.55 8.42 8.13 1r8pA6 LYS 70 HA 0.01 0.27 0.76 -0.75 4.32 4.61 1r8pA6 LYS 70 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1r8pA6 LYS 70 HB3 0.01 0.01 0.21 -0.04 1.79 1.98 1r8pA6 LYS 70 HG2 0.01 0.13 -0.06 -0.04 1.46 1.50 1r8pA6 LYS 70 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 1r8pA6 LYS 70 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1r8pA6 LYS 70 HD3 0.01 0.00 0.07 -0.04 1.68 1.72 1r8pA6 LYS 70 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 1r8pA6 LYS 70 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1r8pA6 THR 71 H 0.02 -0.06 -0.29 -0.55 8.28 7.41 1r8pA6 THR 71 HA 0.01 0.18 0.59 -0.75 4.39 4.41 1r8pA6 THR 71 HB 0.01 -0.05 0.14 -0.04 4.32 4.37 1r8pA6 THR 71 HG23 0.00 0.01 -0.12 -0.04 1.22 1.08 1r8pA6 ILE 72 H 0.03 -0.05 -0.02 -0.55 8.25 7.66 1r8pA6 ILE 72 HA 0.04 0.47 0.92 -0.75 4.18 4.86 1r8pA6 ILE 72 HB 0.06 -0.03 0.18 -0.04 1.89 2.06 1r8pA6 ILE 72 HG12 0.03 -0.19 -0.11 -0.04 1.49 1.19 1r8pA6 ILE 72 HG13 0.06 0.06 0.00 -0.04 1.21 1.29 1r8pA6 ILE 72 HG23 0.10 0.02 -0.14 -0.04 0.93 0.87 1r8pA6 ILE 72 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.72 1r8pA6 THR 73 H 0.04 0.11 0.29 -0.55 8.28 8.17 1r8pA6 THR 73 HA 0.04 0.12 0.70 -0.75 4.39 4.51 1r8pA6 THR 73 HB 0.05 0.00 0.14 -0.04 4.32 4.47 1r8pA6 THR 73 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 1r8pA6 VAL 74 H 0.05 0.18 0.11 -0.55 8.24 8.03 1r8pA6 VAL 74 HA 0.07 0.20 0.80 -0.75 4.13 4.45 1r8pA6 VAL 74 HB 0.08 0.02 -0.07 -0.04 2.12 2.11 1r8pA6 VAL 74 HG13 0.04 0.00 0.16 -0.04 0.97 1.13 1r8pA6 VAL 74 HG23 0.04 -0.00 -0.07 -0.04 0.95 0.87 1r8pA6 SER 75 H 0.06 0.22 0.15 -0.55 8.46 8.35 1r8pA6 SER 75 HA -0.00 0.16 0.79 -0.75 4.49 4.69 1r8pA6 SER 75 HB2 0.05 0.02 0.10 -0.04 3.95 4.08 1r8pA6 SER 75 HB3 -0.02 0.10 0.05 -0.04 3.93 4.01 1r8pA6 THR 76 H -0.06 0.11 0.20 -0.55 8.28 7.98 1r8pA6 THR 76 HA -0.19 0.36 0.98 -0.75 4.39 4.79 1r8pA6 THR 76 HB -0.22 0.02 0.12 -0.04 4.32 4.21 1r8pA6 THR 76 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.01 1r8pA6 GLY 77 H -0.56 0.25 0.31 -0.55 8.43 7.87 1r8pA6 GLY 77 HA2 -0.36 0.11 0.51 -0.51 4.01 3.75 1r8pA6 GLY 77 HA3 -0.27 0.01 0.23 -0.51 4.01 3.47 1r8pA6 PHE 78 H -0.04 0.20 0.13 -0.55 8.34 8.08 1r8pA6 PHE 78 HA -0.01 0.49 0.78 -0.75 4.62 5.13 1r8pA6 PHE 78 HB2 -0.01 -0.06 -0.02 -0.04 3.15 3.02 1r8pA6 PHE 78 HB3 -0.01 0.02 -0.11 -0.04 3.06 2.92 1r8pA6 PHE 78 HD2 -0.02 0.04 -0.31 -0.04 7.28 6.95 1r8pA6 PHE 78 HE2 -0.03 -0.02 -0.08 -0.04 7.38 7.20 1r8pA6 PHE 78 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 1r8pA6 MET 79 H 0.13 0.43 0.18 -0.55 8.47 8.66 1r8pA6 MET 79 HA 0.07 0.16 0.90 -0.75 4.52 4.90 1r8pA6 MET 79 HB2 0.03 0.04 0.01 -0.04 2.15 2.19 1r8pA6 MET 79 HB3 0.02 -0.02 -0.10 -0.04 2.03 1.89 1r8pA6 MET 79 HG2 0.05 0.08 -0.03 -0.04 2.63 2.69 1r8pA6 MET 79 HG3 0.04 -0.03 -0.25 -0.04 2.56 2.27 1r8pA6 MET 79 HE3 -0.04 -0.00 -0.11 -0.04 2.10 1.90 1r8pA6 SER 80 H 0.04 0.22 0.05 -0.55 8.46 8.22 1r8pA6 SER 80 HA 0.02 0.13 0.93 -0.75 4.49 4.82 1r8pA6 SER 80 HB2 0.02 0.03 0.18 -0.04 3.95 4.13 1r8pA6 SER 80 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1r8pA6 ILE 81 H 0.00 0.15 -0.04 -0.55 8.25 7.82 1r8pA6 ILE 81 HA 0.00 0.17 0.44 -0.75 4.18 4.04 1r8pA6 ILE 81 HB -0.01 0.03 0.07 -0.04 1.89 1.94 1r8pA6 ILE 81 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 1r8pA6 ILE 81 HG13 -0.00 -0.07 -0.26 -0.04 1.21 0.83 1r8pA6 ILE 81 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 1r8pA6 ILE 81 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77