============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 6 1.000 -7.555 -22.547 -1.233 -99.200 -91.000 TYR 9 0.840 2.222 -12.440 -7.406 -99.200 -91.000 PHE 19 1.000 2.583 -10.177 14.520 -99.200 -91.000 TYR 22 0.840 2.279 1.498 9.618 -99.200 -91.000 TYR 31 0.840 -1.591 -8.944 7.410 -99.200 -91.000 TRP 39 1.040 3.790 -8.244 3.489 -99.200 -91.000 TRP6 39 1.020 1.782 -7.012 3.641 -99.200 -91.000 TRP 42 1.040 3.209 -4.040 -3.820 -99.200 -91.000 TRP6 42 1.020 3.724 -3.179 -5.953 -99.200 -91.000 HIS 44 0.900 11.806 -8.320 -1.393 -99.200 -91.000 HIS 62 0.900 4.818 11.937 -5.422 -99.200 -91.000 PHE 73 1.000 2.761 -7.582 -7.668 -99.200 -91.000 PHE 75 1.000 -9.193 -7.508 -3.290 -99.200 -91.000 HIS 81 0.900 -9.176 3.863 -15.963 -99.200 -91.000 TYR 85 0.840 2.089 10.891 -10.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xs8A1 MET 1 HA -0.01 -0.08 0.18 -0.75 4.52 3.86 1xs8A1 MET 1 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 1xs8A1 MET 1 HB3 -0.01 0.00 -0.06 -0.04 2.03 1.92 1xs8A1 MET 1 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.60 1xs8A1 MET 1 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 1xs8A1 MET 1 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 1xs8A1 SER 2 H -0.01 0.10 0.05 -0.55 8.46 8.05 1xs8A1 SER 2 HA -0.02 0.11 0.67 -0.75 4.49 4.49 1xs8A1 SER 2 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.04 1xs8A1 SER 2 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.84 1xs8A1 ARG 3 H -0.03 0.28 0.23 -0.55 8.46 8.38 1xs8A1 ARG 3 HA -0.04 0.07 0.67 -0.75 4.34 4.29 1xs8A1 ARG 3 HB2 -0.02 0.06 0.07 -0.04 1.90 1.97 1xs8A1 ARG 3 HB3 -0.03 -0.03 0.19 -0.04 1.80 1.89 1xs8A1 ARG 3 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1xs8A1 ARG 3 HG3 -0.04 0.04 -0.28 -0.04 1.67 1.35 1xs8A1 ARG 3 HD2 -0.04 -0.07 0.11 -0.04 3.22 3.19 1xs8A1 ARG 3 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1xs8A1 THR 4 H -0.06 0.15 0.21 -0.55 8.28 8.03 1xs8A1 THR 4 HA -0.11 0.25 0.68 -0.75 4.39 4.45 1xs8A1 THR 4 HB -0.22 -0.00 0.03 -0.04 4.32 4.09 1xs8A1 THR 4 HG23 -0.07 0.02 -0.03 -0.04 1.22 1.09 1xs8A1 ILE 5 H -0.16 0.72 0.42 -0.55 8.25 8.68 1xs8A1 ILE 5 HA -0.28 0.18 0.70 -0.75 4.18 4.02 1xs8A1 ILE 5 HB -0.02 0.09 0.05 -0.04 1.89 1.98 1xs8A1 ILE 5 HG12 -0.01 0.03 -0.21 -0.04 1.49 1.26 1xs8A1 ILE 5 HG13 -0.06 0.07 -0.21 -0.04 1.21 0.97 1xs8A1 ILE 5 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 1xs8A1 ILE 5 HD13 0.01 -0.03 -0.66 -0.04 0.88 0.16 1xs8A1 PHE 6 H 0.02 0.26 0.07 -0.55 8.34 8.14 1xs8A1 PHE 6 HA 0.01 0.31 0.94 -0.75 4.62 5.12 1xs8A1 PHE 6 HB2 0.00 0.01 0.13 -0.04 3.15 3.24 1xs8A1 PHE 6 HB3 -0.00 0.05 -0.10 -0.04 3.06 2.95 1xs8A1 PHE 6 HD2 0.00 0.00 -0.24 -0.04 7.28 7.01 1xs8A1 PHE 6 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1xs8A1 PHE 6 HZ 0.00 -0.00 -0.07 -0.04 7.32 7.21 1xs8A1 CYS 7 H 0.10 0.33 0.06 -0.55 8.50 8.45 1xs8A1 CYS 7 HA 0.09 0.39 0.47 -0.75 4.58 4.78 1xs8A1 CYS 7 HB2 0.08 -0.00 -0.04 -0.04 2.97 2.97 1xs8A1 CYS 7 HB3 0.09 -0.04 0.12 -0.04 2.97 3.11 1xs8A1 THR 8 H 0.06 0.70 0.44 -0.55 8.28 8.93 1xs8A1 THR 8 HA -0.02 0.07 0.46 -0.75 4.39 4.15 1xs8A1 THR 8 HB -0.08 0.06 0.06 -0.04 4.32 4.31 1xs8A1 THR 8 HG23 -0.15 0.01 0.17 -0.04 1.22 1.21 1xs8A1 TYR 9 H 0.14 0.06 -0.04 -0.55 8.29 7.90 1xs8A1 TYR 9 HA -0.12 0.20 0.33 -0.75 4.56 4.22 1xs8A1 TYR 9 HB2 -0.09 0.12 0.16 -0.04 3.06 3.20 1xs8A1 TYR 9 HB3 -0.00 -0.17 0.07 -0.04 2.98 2.83 1xs8A1 TYR 9 HD2 -0.20 0.02 0.00 -0.04 7.15 6.94 1xs8A1 TYR 9 HE2 -0.25 -0.01 0.01 -0.04 6.85 6.55 1xs8A1 LEU 10 H 0.05 0.08 -0.54 -0.55 8.37 7.42 1xs8A1 LEU 10 HA -0.09 0.23 0.87 -0.75 4.35 4.60 1xs8A1 LEU 10 HB2 0.06 -0.01 0.05 -0.04 1.64 1.71 1xs8A1 LEU 10 HB3 0.03 0.04 -0.00 -0.04 1.64 1.67 1xs8A1 LEU 10 HG 0.16 -0.15 -0.14 -0.04 1.64 1.46 1xs8A1 LEU 10 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 1xs8A1 LEU 10 HD23 0.05 0.05 -0.09 -0.04 0.89 0.87 1xs8A1 GLN 11 H 0.02 0.56 0.09 -0.55 8.47 8.59 1xs8A1 GLN 11 HA 0.01 0.05 0.29 -0.75 4.36 3.95 1xs8A1 GLN 11 HB2 -0.04 0.20 -0.08 -0.04 2.15 2.19 1xs8A1 GLN 11 HB3 -0.03 -0.07 0.22 -0.04 2.02 2.09 1xs8A1 GLN 11 HG2 -0.07 0.12 -0.19 -0.04 2.40 2.23 1xs8A1 GLN 11 HG3 -0.06 -0.05 -0.04 -0.04 2.39 2.19 1xs8A1 GLN 11 HE21 -0.03 0.25 0.22 -0.04 6.97 7.37 1xs8A1 GLN 11 HE22 -0.05 -0.09 0.06 -0.04 7.69 7.57 1xs8A1 ARG 12 H 0.08 0.05 -0.29 -0.55 8.46 7.75 1xs8A1 ARG 12 HA 0.17 0.16 0.68 -0.75 4.34 4.59 1xs8A1 ARG 12 HB2 0.07 -0.11 0.15 -0.04 1.90 1.97 1xs8A1 ARG 12 HB3 0.04 0.12 -0.13 -0.04 1.80 1.79 1xs8A1 ARG 12 HG2 0.03 0.13 -0.19 -0.04 1.67 1.59 1xs8A1 ARG 12 HG3 0.05 -0.01 -0.30 -0.04 1.67 1.37 1xs8A1 ARG 12 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1xs8A1 ARG 12 HD3 0.02 -0.07 -0.02 -0.04 3.22 3.11 1xs8A1 ASP 13 H 0.15 0.11 0.14 -0.55 8.40 8.24 1xs8A1 ASP 13 HA -0.22 0.25 0.60 -0.75 4.63 4.50 1xs8A1 ASP 13 HB2 -0.11 0.02 0.06 -0.04 2.71 2.64 1xs8A1 ASP 13 HB3 0.00 0.00 0.12 -0.04 2.70 2.78 1xs8A1 ALA 14 H -0.15 0.72 0.48 -0.55 8.40 8.92 1xs8A1 ALA 14 HA -0.01 0.13 0.72 -0.75 4.34 4.42 1xs8A1 ALA 14 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.32 1xs8A1 GLU 15 H -0.01 0.05 0.17 -0.55 8.60 8.27 1xs8A1 GLU 15 HA -0.05 0.30 0.77 -0.75 4.29 4.56 1xs8A1 GLU 15 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.08 1xs8A1 GLU 15 HB3 -0.02 -0.13 0.17 -0.04 1.99 1.96 1xs8A1 GLU 15 HG2 -0.04 0.28 -0.05 -0.04 2.34 2.48 1xs8A1 GLU 15 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.26 1xs8A1 GLY 16 H -0.05 0.68 0.34 -0.55 8.43 8.85 1xs8A1 GLY 16 HA2 -0.04 0.05 0.38 -0.51 4.01 3.90 1xs8A1 GLY 16 HA3 -0.05 0.07 0.34 -0.51 4.01 3.87 1xs8A1 GLN 17 H -0.12 0.28 0.21 -0.55 8.47 8.30 1xs8A1 GLN 17 HA -0.30 -0.02 0.45 -0.75 4.36 3.73 1xs8A1 GLN 17 HB2 -0.32 0.18 0.21 -0.04 2.15 2.17 1xs8A1 GLN 17 HB3 -1.26 -0.04 -0.07 -0.04 2.02 0.61 1xs8A1 GLN 17 HG2 -0.34 -0.01 -0.13 -0.04 2.40 1.88 1xs8A1 GLN 17 HG3 -0.87 -0.01 -0.04 -0.04 2.39 1.44 1xs8A1 GLN 17 HE21 -1.61 0.03 0.01 -0.04 6.97 5.36 1xs8A1 GLN 17 HE22 -0.91 0.02 0.06 -0.04 7.69 6.82 1xs8A1 ASP 18 H -0.61 0.02 0.11 -0.55 8.40 7.38 1xs8A1 ASP 18 HA -0.15 0.17 0.36 -0.75 4.63 4.25 1xs8A1 ASP 18 HB2 -0.68 -0.10 0.23 -0.04 2.71 2.12 1xs8A1 ASP 18 HB3 -0.44 0.05 0.05 -0.04 2.70 2.32 1xs8A1 PHE 19 H -0.75 0.17 0.13 -0.55 8.34 7.34 1xs8A1 PHE 19 HA -0.06 0.16 0.48 -0.75 4.62 4.44 1xs8A1 PHE 19 HB2 -0.00 -0.11 0.10 -0.04 3.15 3.09 1xs8A1 PHE 19 HB3 -0.05 0.20 -0.14 -0.04 3.06 3.03 1xs8A1 PHE 19 HD2 -0.03 0.10 -0.40 -0.04 7.28 6.91 1xs8A1 PHE 19 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 1xs8A1 PHE 19 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 1xs8A1 GLN 20 H 0.36 0.20 0.07 -0.55 8.47 8.55 1xs8A1 GLN 20 HA 0.26 -0.03 0.50 -0.75 4.36 4.34 1xs8A1 GLN 20 HB2 0.17 0.02 0.21 -0.04 2.15 2.51 1xs8A1 GLN 20 HB3 0.12 0.28 0.08 -0.04 2.02 2.45 1xs8A1 GLN 20 HG2 0.17 -0.01 0.06 -0.04 2.40 2.58 1xs8A1 GLN 20 HG3 0.07 0.02 0.06 -0.04 2.39 2.51 1xs8A1 GLN 20 HE21 0.13 0.08 -0.07 -0.04 6.97 7.07 1xs8A1 GLN 20 HE22 -0.17 -0.15 -0.25 -0.04 7.69 7.08 1xs8A1 LEU 21 H 0.13 0.21 0.30 -0.55 8.37 8.47 1xs8A1 LEU 21 HA 0.21 0.23 0.80 -0.75 4.35 4.83 1xs8A1 LEU 21 HB2 0.04 0.02 0.14 -0.04 1.64 1.80 1xs8A1 LEU 21 HB3 -0.18 0.01 0.02 -0.04 1.64 1.45 1xs8A1 LEU 21 HG -0.24 0.26 0.16 -0.04 1.64 1.77 1xs8A1 LEU 21 HD13 0.17 -0.03 -0.02 -0.04 0.93 1.01 1xs8A1 LEU 21 HD23 -0.28 -0.01 0.03 -0.04 0.89 0.58 1xs8A1 TYR 22 H 0.19 -0.00 -0.12 -0.55 8.29 7.81 1xs8A1 TYR 22 HA 0.08 0.09 0.34 -0.75 4.56 4.32 1xs8A1 TYR 22 HB2 0.09 0.25 0.11 -0.04 3.06 3.46 1xs8A1 TYR 22 HB3 0.13 -0.07 -0.04 -0.04 2.98 2.95 1xs8A1 TYR 22 HD2 0.07 0.01 -0.01 -0.04 7.15 7.19 1xs8A1 TYR 22 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 1xs8A1 PRO 23 HA -0.13 0.17 0.52 -0.51 4.44 4.49 1xs8A1 PRO 23 HB2 -0.05 -0.13 0.05 -0.04 2.28 2.11 1xs8A1 PRO 23 HB3 0.04 0.06 0.09 -0.04 2.02 2.16 1xs8A1 PRO 23 HG2 0.15 0.07 0.03 -0.04 2.03 2.24 1xs8A1 PRO 23 HG3 0.30 0.12 0.02 -0.04 2.03 2.43 1xs8A1 PRO 23 HD2 0.18 -0.03 0.18 -0.04 3.68 3.97 1xs8A1 PRO 23 HD3 0.34 0.22 0.13 -0.04 3.65 4.30 1xs8A1 GLY 24 H -0.06 -0.06 0.07 -0.55 8.43 7.83 1xs8A1 GLY 24 HA2 -0.01 0.26 0.72 -0.51 4.01 4.47 1xs8A1 GLY 24 HA3 -0.04 0.11 0.39 -0.51 4.01 3.96 1xs8A1 GLU 25 H -0.04 0.20 0.19 -0.55 8.60 8.40 1xs8A1 GLU 25 HA -0.04 0.19 0.46 -0.75 4.29 4.15 1xs8A1 GLU 25 HB2 -0.04 -0.05 0.16 -0.04 2.09 2.12 1xs8A1 GLU 25 HB3 -0.03 0.10 0.05 -0.04 1.99 2.07 1xs8A1 GLU 25 HG2 -0.03 -0.05 0.11 -0.04 2.34 2.33 1xs8A1 GLU 25 HG3 -0.02 0.08 0.05 -0.04 2.34 2.41 1xs8A1 LEU 26 H -0.05 0.06 0.06 -0.55 8.37 7.89 1xs8A1 LEU 26 HA -0.06 0.18 0.42 -0.75 4.35 4.14 1xs8A1 LEU 26 HB2 -0.02 -0.11 0.08 -0.04 1.64 1.54 1xs8A1 LEU 26 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 1xs8A1 LEU 26 HG -0.04 -0.06 0.07 -0.04 1.64 1.56 1xs8A1 LEU 26 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1xs8A1 LEU 26 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.82 1xs8A1 GLY 27 H -0.11 -0.16 -0.50 -0.55 8.43 7.12 1xs8A1 GLY 27 HA2 -0.41 0.10 0.26 -0.51 4.01 3.44 1xs8A1 GLY 27 HA3 -0.39 0.06 0.13 -0.51 4.01 3.30 1xs8A1 LYS 28 H -0.19 0.48 -0.13 -0.55 8.42 8.03 1xs8A1 LYS 28 HA -0.08 0.04 0.29 -0.75 4.32 3.81 1xs8A1 LYS 28 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 1xs8A1 LYS 28 HB3 0.03 -0.01 0.06 -0.04 1.79 1.84 1xs8A1 LYS 28 HG2 -0.05 0.22 0.24 -0.04 1.46 1.83 1xs8A1 LYS 28 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 1xs8A1 LYS 28 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1xs8A1 LYS 28 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 1xs8A1 LYS 28 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1xs8A1 LYS 28 HE3 -0.02 -0.05 -0.17 -0.04 2.99 2.72 1xs8A1 ARG 29 H -0.09 0.32 -0.37 -0.55 8.46 7.76 1xs8A1 ARG 29 HA 0.02 0.06 0.39 -0.75 4.34 4.05 1xs8A1 ARG 29 HB2 -0.04 0.06 0.11 -0.04 1.90 1.98 1xs8A1 ARG 29 HB3 -0.06 0.03 0.08 -0.04 1.80 1.81 1xs8A1 ARG 29 HG2 -0.05 0.02 -0.06 -0.04 1.67 1.54 1xs8A1 ARG 29 HG3 0.00 0.00 0.07 -0.04 1.67 1.70 1xs8A1 ARG 29 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.08 1xs8A1 ARG 29 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.06 1xs8A1 ILE 30 H -0.09 0.36 -0.37 -0.55 8.25 7.61 1xs8A1 ILE 30 HA 0.17 0.14 0.72 -0.75 4.18 4.46 1xs8A1 ILE 30 HB 0.09 0.08 0.12 -0.04 1.89 2.15 1xs8A1 ILE 30 HG12 0.10 -0.01 -0.06 -0.04 1.49 1.48 1xs8A1 ILE 30 HG13 0.01 0.15 -0.01 -0.04 1.21 1.33 1xs8A1 ILE 30 HG23 0.40 -0.02 -0.12 -0.04 0.93 1.15 1xs8A1 ILE 30 HD13 0.13 -0.04 -0.09 -0.04 0.88 0.84 1xs8A1 TYR 31 H -0.11 0.59 0.09 -0.55 8.29 8.31 1xs8A1 TYR 31 HA -0.07 0.05 0.36 -0.75 4.56 4.14 1xs8A1 TYR 31 HB2 -0.04 0.05 0.07 -0.04 3.06 3.11 1xs8A1 TYR 31 HB3 -0.09 -0.01 -0.05 -0.04 2.98 2.79 1xs8A1 TYR 31 HD2 -0.22 0.01 -0.17 -0.04 7.15 6.73 1xs8A1 TYR 31 HE2 -0.78 -0.06 -0.35 -0.04 6.85 5.62 1xs8A1 ASN 32 H 0.13 0.37 -0.42 -0.55 8.53 8.06 1xs8A1 ASN 32 HA 0.07 0.08 0.46 -0.75 4.76 4.62 1xs8A1 ASN 32 HB2 0.07 -0.03 0.10 -0.04 2.88 2.97 1xs8A1 ASN 32 HB3 0.08 0.01 0.06 -0.04 2.79 2.89 1xs8A1 ASN 32 HD21 0.07 0.43 0.15 -0.04 7.03 7.63 1xs8A1 ASN 32 HD22 0.08 0.02 0.09 -0.04 7.74 7.89 1xs8A1 GLU 33 H 0.15 0.37 -0.45 -0.55 8.60 8.12 1xs8A1 GLU 33 HA 0.10 0.25 0.87 -0.75 4.29 4.75 1xs8A1 GLU 33 HB2 0.19 0.08 0.12 -0.04 2.09 2.44 1xs8A1 GLU 33 HB3 0.08 -0.08 0.19 -0.04 1.99 2.14 1xs8A1 GLU 33 HG2 0.14 -0.07 -0.19 -0.04 2.34 2.18 1xs8A1 GLU 33 HG3 0.26 0.03 0.06 -0.04 2.34 2.66 1xs8A1 ILE 34 H 0.16 0.30 -0.10 -0.55 8.25 8.06 1xs8A1 ILE 34 HA 0.16 -0.01 1.01 -0.75 4.18 4.58 1xs8A1 ILE 34 HB 0.33 0.08 -0.04 -0.04 1.89 2.21 1xs8A1 ILE 34 HG12 0.21 0.04 -0.29 -0.04 1.49 1.40 1xs8A1 ILE 34 HG13 0.27 -0.06 -0.10 -0.04 1.21 1.27 1xs8A1 ILE 34 HG23 0.41 -0.03 -0.20 -0.04 0.93 1.06 1xs8A1 ILE 34 HD13 0.12 0.05 0.05 -0.04 0.88 1.06 1xs8A1 SER 35 H 0.14 0.04 0.15 -0.55 8.46 8.25 1xs8A1 SER 35 HA 0.03 0.42 0.64 -0.75 4.49 4.83 1xs8A1 SER 35 HB2 0.06 0.09 0.05 -0.04 3.95 4.11 1xs8A1 SER 35 HB3 0.11 -0.15 0.13 -0.04 3.93 3.97 1xs8A1 LYS 36 H 0.00 0.47 0.14 -0.55 8.42 8.47 1xs8A1 LYS 36 HA 0.04 0.06 0.41 -0.75 4.32 4.08 1xs8A1 LYS 36 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 1xs8A1 LYS 36 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 1xs8A1 LYS 36 HG2 -0.14 -0.06 0.06 -0.04 1.46 1.28 1xs8A1 LYS 36 HG3 -0.10 0.10 -0.00 -0.04 1.46 1.41 1xs8A1 LYS 36 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1xs8A1 LYS 36 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1xs8A1 LYS 36 HE2 -0.12 0.31 0.00 -0.04 2.99 3.14 1xs8A1 LYS 36 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1xs8A1 ASP 37 H 0.09 0.07 -0.31 -0.55 8.40 7.70 1xs8A1 ASP 37 HA 0.10 0.13 0.39 -0.75 4.63 4.49 1xs8A1 ASP 37 HB2 0.09 0.04 0.10 -0.04 2.71 2.89 1xs8A1 ASP 37 HB3 0.14 -0.09 0.09 -0.04 2.70 2.80 1xs8A1 ALA 38 H 0.17 0.08 -0.11 -0.55 8.40 7.99 1xs8A1 ALA 38 HA 0.05 0.10 0.34 -0.75 4.34 4.07 1xs8A1 ALA 38 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 1xs8A1 TRP 39 H 0.32 0.50 -0.30 -0.55 7.97 7.94 1xs8A1 TRP 39 HA 0.11 0.02 0.38 -0.75 4.62 4.38 1xs8A1 TRP 39 HB2 0.06 0.08 -0.04 -0.04 3.23 3.28 1xs8A1 TRP 39 HB3 0.00 0.09 0.09 -0.04 3.23 3.38 1xs8A1 TRP 39 HD1 -0.03 0.04 -0.16 -0.04 7.22 7.03 1xs8A1 TRP 39 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 1xs8A1 TRP 39 HE3 0.17 0.03 -0.09 -0.04 7.59 7.66 1xs8A1 TRP 39 HZ2 0.14 -0.00 -0.02 -0.04 7.44 7.51 1xs8A1 TRP 39 HZ3 0.15 0.00 -0.07 -0.04 7.13 7.17 1xs8A1 TRP 39 HH2 0.14 -0.05 -0.04 -0.04 7.19 7.19 1xs8A1 ALA 40 H 0.18 0.52 -0.23 -0.55 8.40 8.33 1xs8A1 ALA 40 HA -0.22 0.01 0.43 -0.75 4.34 3.81 1xs8A1 ALA 40 HB3 -0.06 0.03 0.12 -0.04 1.41 1.45 1xs8A1 GLN 41 H 0.01 0.55 -0.07 -0.55 8.47 8.42 1xs8A1 GLN 41 HA 0.02 0.02 0.37 -0.75 4.36 4.02 1xs8A1 GLN 41 HB2 0.08 0.08 0.21 -0.04 2.15 2.47 1xs8A1 GLN 41 HB3 0.18 -0.01 0.01 -0.04 2.02 2.16 1xs8A1 GLN 41 HG2 0.13 0.24 0.01 -0.04 2.40 2.74 1xs8A1 GLN 41 HG3 0.27 -0.03 -0.06 -0.04 2.39 2.53 1xs8A1 GLN 41 HE21 0.11 -0.01 -0.04 -0.04 6.97 6.99 1xs8A1 GLN 41 HE22 0.15 -0.00 -0.02 -0.04 7.69 7.78 1xs8A1 TRP 42 H 0.09 0.61 -0.13 -0.55 7.97 8.00 1xs8A1 TRP 42 HA -0.61 0.04 0.35 -0.75 4.62 3.65 1xs8A1 TRP 42 HB2 -0.15 0.04 0.07 -0.04 3.23 3.15 1xs8A1 TRP 42 HB3 -0.28 0.08 0.13 -0.04 3.23 3.12 1xs8A1 TRP 42 HD1 -0.31 0.01 -0.05 -0.04 7.22 6.83 1xs8A1 TRP 42 HE1 -0.15 -0.01 -0.03 -0.04 10.20 9.96 1xs8A1 TRP 42 HE3 -1.39 0.03 0.03 -0.04 7.59 6.22 1xs8A1 TRP 42 HZ2 -0.11 -0.02 -0.16 -0.04 7.44 7.10 1xs8A1 TRP 42 HZ3 -0.43 0.04 -0.04 -0.04 7.13 6.65 1xs8A1 TRP 42 HH2 -0.14 0.01 -0.07 -0.04 7.19 6.95 1xs8A1 GLN 43 H -0.33 0.50 -0.11 -0.55 8.47 7.98 1xs8A1 GLN 43 HA -0.67 -0.03 0.34 -0.75 4.36 3.25 1xs8A1 GLN 43 HB2 -0.38 0.13 0.14 -0.04 2.15 2.00 1xs8A1 GLN 43 HB3 -0.29 -0.04 0.06 -0.04 2.02 1.70 1xs8A1 GLN 43 HG2 -0.54 -0.08 0.04 -0.04 2.40 1.78 1xs8A1 GLN 43 HG3 -0.82 0.21 0.13 -0.04 2.39 1.87 1xs8A1 GLN 43 HE21 -0.53 -0.03 -0.01 -0.04 6.97 6.36 1xs8A1 GLN 43 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1xs8A1 HIS 44 H -0.31 0.47 -0.43 -0.55 8.41 7.60 1xs8A1 HIS 44 HA -0.18 0.03 0.57 -0.75 4.63 4.30 1xs8A1 HIS 44 HB2 -0.10 0.20 0.18 -0.04 3.26 3.51 1xs8A1 HIS 44 HB3 -0.09 -0.06 0.02 -0.04 3.20 3.03 1xs8A1 HIS 44 HD2 -0.09 -0.05 -0.08 -0.04 6.97 6.70 1xs8A1 HIS 44 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 1xs8A1 LYS 45 H -0.25 0.46 -0.03 -0.55 8.42 8.05 1xs8A1 LYS 45 HA -0.17 0.03 0.39 -0.75 4.32 3.82 1xs8A1 LYS 45 HB2 -0.13 0.05 0.14 -0.04 1.87 1.88 1xs8A1 LYS 45 HB3 -0.49 0.09 0.22 -0.04 1.79 1.56 1xs8A1 LYS 45 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 1xs8A1 LYS 45 HG3 -0.24 -0.04 -0.20 -0.04 1.46 0.94 1xs8A1 LYS 45 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.62 1xs8A1 LYS 45 HD3 -0.10 -0.05 0.11 -0.04 1.68 1.60 1xs8A1 LYS 45 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1xs8A1 LYS 45 HE3 -0.01 0.02 0.02 -0.04 2.99 2.99 1xs8A1 GLN 46 H -1.03 0.77 -0.01 -0.55 8.47 7.65 1xs8A1 GLN 46 HA -0.63 0.02 0.38 -0.75 4.36 3.37 1xs8A1 GLN 46 HB2 -1.95 0.03 0.05 -0.04 2.15 0.23 1xs8A1 GLN 46 HB3 -0.87 0.05 0.06 -0.04 2.02 1.22 1xs8A1 GLN 46 HG2 -0.34 -0.01 -0.04 -0.04 2.40 1.98 1xs8A1 GLN 46 HG3 -0.32 -0.00 -0.18 -0.04 2.39 1.84 1xs8A1 GLN 46 HE21 0.21 0.03 -0.02 -0.04 6.97 7.15 1xs8A1 GLN 46 HE22 0.13 0.00 -0.07 -0.04 7.69 7.71 1xs8A1 THR 47 H -0.37 0.46 -0.25 -0.55 8.28 7.57 1xs8A1 THR 47 HA -0.18 -0.02 0.44 -0.75 4.39 3.88 1xs8A1 THR 47 HB -0.14 0.15 0.18 -0.04 4.32 4.47 1xs8A1 THR 47 HG23 -0.10 -0.02 -0.04 -0.04 1.22 1.02 1xs8A1 MET 48 H -0.18 0.50 -0.25 -0.55 8.47 7.99 1xs8A1 MET 48 HA -0.09 0.02 0.46 -0.75 4.52 4.15 1xs8A1 MET 48 HB2 -0.10 0.02 0.13 -0.04 2.15 2.16 1xs8A1 MET 48 HB3 -0.13 0.22 0.23 -0.04 2.03 2.31 1xs8A1 MET 48 HG2 -0.06 -0.02 -0.00 -0.04 2.63 2.51 1xs8A1 MET 48 HG3 -0.06 -0.02 -0.21 -0.04 2.56 2.23 1xs8A1 MET 48 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.01 1xs8A1 LEU 49 H -0.19 0.56 -0.09 -0.55 8.37 8.11 1xs8A1 LEU 49 HA -0.07 0.02 0.41 -0.75 4.35 3.96 1xs8A1 LEU 49 HB2 -0.17 0.11 0.19 -0.04 1.64 1.72 1xs8A1 LEU 49 HB3 -0.06 -0.07 0.04 -0.04 1.64 1.50 1xs8A1 LEU 49 HG -0.20 0.39 0.01 -0.04 1.64 1.80 1xs8A1 LEU 49 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.75 1xs8A1 LEU 49 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 1xs8A1 ILE 50 H -0.14 0.75 -0.11 -0.55 8.25 8.19 1xs8A1 ILE 50 HA -0.07 -0.08 0.44 -0.75 4.18 3.71 1xs8A1 ILE 50 HB -0.11 0.19 0.14 -0.04 1.89 2.07 1xs8A1 ILE 50 HG12 -0.09 -0.10 -0.01 -0.04 1.49 1.26 1xs8A1 ILE 50 HG13 -0.15 0.34 0.06 -0.04 1.21 1.41 1xs8A1 ILE 50 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.75 1xs8A1 ILE 50 HD13 -0.12 -0.03 -0.07 -0.04 0.88 0.62 1xs8A1 ASN 51 H -0.08 0.42 -0.35 -0.55 8.53 7.98 1xs8A1 ASN 51 HA -0.05 0.03 0.48 -0.75 4.76 4.47 1xs8A1 ASN 51 HB2 -0.06 0.18 0.17 -0.04 2.88 3.13 1xs8A1 ASN 51 HB3 -0.05 -0.06 0.07 -0.04 2.79 2.72 1xs8A1 ASN 51 HD21 -0.07 -0.03 0.02 -0.04 7.03 6.91 1xs8A1 ASN 51 HD22 -0.07 -0.07 -0.06 -0.04 7.74 7.50 1xs8A1 GLU 52 H -0.05 0.30 -0.27 -0.55 8.60 8.03 1xs8A1 GLU 52 HA -0.03 0.09 0.61 -0.75 4.29 4.21 1xs8A1 GLU 52 HB2 -0.03 0.07 0.21 -0.04 2.09 2.30 1xs8A1 GLU 52 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 1xs8A1 GLU 52 HG2 -0.04 0.21 0.04 -0.04 2.34 2.51 1xs8A1 GLU 52 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.20 1xs8A1 LYS 53 H -0.03 0.73 0.14 -0.55 8.42 8.70 1xs8A1 LYS 53 HA 0.01 0.06 0.41 -0.75 4.32 4.04 1xs8A1 LYS 53 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.85 1xs8A1 LYS 53 HB3 0.03 -0.08 0.04 -0.04 1.79 1.74 1xs8A1 LYS 53 HG2 0.05 -0.03 0.01 -0.04 1.46 1.45 1xs8A1 LYS 53 HG3 0.00 0.16 0.10 -0.04 1.46 1.68 1xs8A1 LYS 53 HD2 -0.01 -0.02 -0.16 -0.04 1.69 1.46 1xs8A1 LYS 53 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.60 1xs8A1 LYS 53 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 1xs8A1 LYS 53 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1xs8A1 LYS 54 H -0.05 0.37 -0.31 -0.55 8.42 7.88 1xs8A1 LYS 54 HA -0.06 0.09 0.28 -0.75 4.32 3.88 1xs8A1 LYS 54 HB2 -0.05 0.16 0.07 -0.04 1.87 2.01 1xs8A1 LYS 54 HB3 -0.05 -0.10 0.17 -0.04 1.79 1.77 1xs8A1 LYS 54 HG2 -0.04 0.03 -0.05 -0.04 1.46 1.37 1xs8A1 LYS 54 HG3 -0.03 0.18 -0.49 -0.04 1.46 1.08 1xs8A1 LYS 54 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1xs8A1 LYS 54 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1xs8A1 LYS 54 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.88 1xs8A1 LYS 54 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 1xs8A1 LEU 55 H -0.11 0.07 -0.14 -0.55 8.37 7.65 1xs8A1 LEU 55 HA -0.42 0.12 0.38 -0.75 4.35 3.68 1xs8A1 LEU 55 HB2 -0.50 -0.06 0.04 -0.04 1.64 1.08 1xs8A1 LEU 55 HB3 -0.32 0.06 -0.05 -0.04 1.64 1.30 1xs8A1 LEU 55 HG -0.08 0.00 0.04 -0.04 1.64 1.56 1xs8A1 LEU 55 HD13 -0.03 -0.00 -0.30 -0.04 0.93 0.55 1xs8A1 LEU 55 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 1xs8A1 ASN 56 H -0.27 0.13 0.21 -0.55 8.53 8.05 1xs8A1 ASN 56 HA -0.04 0.27 0.91 -0.75 4.76 5.15 1xs8A1 ASN 56 HB2 0.00 -0.02 0.11 -0.04 2.88 2.93 1xs8A1 ASN 56 HB3 -0.03 0.17 0.01 -0.04 2.79 2.90 1xs8A1 ASN 56 HD21 -0.02 0.14 0.07 -0.04 7.03 7.18 1xs8A1 ASN 56 HD22 0.12 -0.01 0.03 -0.04 7.74 7.84 1xs8A1 MET 57 H 0.01 0.25 0.10 -0.55 8.47 8.29 1xs8A1 MET 57 HA 0.07 0.15 0.45 -0.75 4.52 4.44 1xs8A1 MET 57 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 1xs8A1 MET 57 HB3 0.04 0.02 0.15 -0.04 2.03 2.20 1xs8A1 MET 57 HG2 -0.00 0.01 -0.08 -0.04 2.63 2.52 1xs8A1 MET 57 HG3 -0.00 0.04 -0.01 -0.04 2.56 2.54 1xs8A1 MET 57 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.98 1xs8A1 MET 58 H 0.06 0.07 -0.58 -0.55 8.47 7.46 1xs8A1 MET 58 HA 0.04 0.21 0.66 -0.75 4.52 4.68 1xs8A1 MET 58 HB2 0.04 0.00 -0.02 -0.04 2.15 2.13 1xs8A1 MET 58 HB3 0.03 0.04 0.11 -0.04 2.03 2.17 1xs8A1 MET 58 HG2 0.03 0.06 -0.06 -0.04 2.63 2.62 1xs8A1 MET 58 HG3 0.02 -0.11 -0.05 -0.04 2.56 2.38 1xs8A1 MET 58 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 1xs8A1 ASN 59 H 0.11 0.20 -0.25 -0.55 8.53 8.04 1xs8A1 ASN 59 HA 0.04 0.25 0.98 -0.75 4.76 5.27 1xs8A1 ASN 59 HB2 0.22 -0.00 0.15 -0.04 2.88 3.21 1xs8A1 ASN 59 HB3 -0.00 -0.05 0.07 -0.04 2.79 2.77 1xs8A1 ASN 59 HD21 0.05 0.14 -0.10 -0.04 7.03 7.08 1xs8A1 ASN 59 HD22 0.05 0.06 -0.11 -0.04 7.74 7.70 1xs8A1 ALA 60 H 0.01 0.28 0.14 -0.55 8.40 8.28 1xs8A1 ALA 60 HA 0.01 0.09 0.32 -0.75 4.34 4.01 1xs8A1 ALA 60 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1xs8A1 GLU 61 H -0.05 0.08 -0.24 -0.55 8.60 7.85 1xs8A1 GLU 61 HA -0.00 0.13 0.41 -0.75 4.29 4.07 1xs8A1 GLU 61 HB2 -0.48 -0.06 0.08 -0.04 2.09 1.58 1xs8A1 GLU 61 HB3 0.09 0.09 0.01 -0.04 1.99 2.14 1xs8A1 GLU 61 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 1xs8A1 GLU 61 HG3 -0.06 -0.12 0.07 -0.04 2.34 2.19 1xs8A1 HIS 62 H -0.16 0.15 -0.16 -0.55 8.41 7.69 1xs8A1 HIS 62 HA 0.02 0.11 0.35 -0.75 4.63 4.35 1xs8A1 HIS 62 HB2 0.04 0.26 0.13 -0.04 3.26 3.66 1xs8A1 HIS 62 HB3 0.05 -0.02 0.03 -0.04 3.20 3.21 1xs8A1 HIS 62 HD2 0.05 0.00 0.14 -0.04 6.97 7.12 1xs8A1 HIS 62 HE1 0.09 0.08 -0.03 -0.04 7.75 7.85 1xs8A1 ARG 63 H 0.06 0.43 -0.20 -0.55 8.46 8.19 1xs8A1 ARG 63 HA 0.05 0.05 0.49 -0.75 4.34 4.18 1xs8A1 ARG 63 HB2 0.05 0.09 -0.07 -0.04 1.90 1.94 1xs8A1 ARG 63 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 1xs8A1 ARG 63 HG2 0.03 0.01 -0.06 -0.04 1.67 1.61 1xs8A1 ARG 63 HG3 0.03 -0.04 -0.14 -0.04 1.67 1.47 1xs8A1 ARG 63 HD2 0.04 -0.06 0.09 -0.04 3.22 3.25 1xs8A1 ARG 63 HD3 0.05 0.14 0.04 -0.04 3.22 3.41 1xs8A1 LYS 64 H -0.00 0.67 -0.10 -0.55 8.42 8.44 1xs8A1 LYS 64 HA 0.00 0.01 0.52 -0.75 4.32 4.09 1xs8A1 LYS 64 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.87 1xs8A1 LYS 64 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 1xs8A1 LYS 64 HG2 -0.06 0.26 0.15 -0.04 1.46 1.77 1xs8A1 LYS 64 HG3 -0.06 -0.00 -0.24 -0.04 1.46 1.11 1xs8A1 LYS 64 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1xs8A1 LYS 64 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 1xs8A1 LYS 64 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 1xs8A1 LYS 64 HE3 -0.04 0.04 0.11 -0.04 2.99 3.06 1xs8A1 LEU 65 H -0.04 0.27 -0.40 -0.55 8.37 7.64 1xs8A1 LEU 65 HA -0.09 0.06 0.56 -0.75 4.35 4.13 1xs8A1 LEU 65 HB2 -0.04 0.06 0.20 -0.04 1.64 1.81 1xs8A1 LEU 65 HB3 -0.01 -0.00 -0.04 -0.04 1.64 1.55 1xs8A1 LEU 65 HG -0.19 -0.01 -0.02 -0.04 1.64 1.38 1xs8A1 LEU 65 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.78 1xs8A1 LEU 65 HD23 -0.80 0.05 -0.12 -0.04 0.89 -0.02 1xs8A1 LEU 66 H 0.03 0.46 -0.17 -0.55 8.37 8.15 1xs8A1 LEU 66 HA 0.11 0.01 0.34 -0.75 4.35 4.05 1xs8A1 LEU 66 HB2 0.03 0.03 0.11 -0.04 1.64 1.78 1xs8A1 LEU 66 HB3 0.04 0.20 0.17 -0.04 1.64 2.01 1xs8A1 LEU 66 HG 0.08 -0.03 -0.25 -0.04 1.64 1.40 1xs8A1 LEU 66 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1xs8A1 LEU 66 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1xs8A1 GLU 67 H 0.03 0.39 -0.28 -0.55 8.60 8.20 1xs8A1 GLU 67 HA 0.04 -0.01 0.33 -0.75 4.29 3.90 1xs8A1 GLU 67 HB2 0.02 0.06 0.12 -0.04 2.09 2.25 1xs8A1 GLU 67 HB3 0.01 0.11 0.16 -0.04 1.99 2.22 1xs8A1 GLU 67 HG2 -0.00 -0.00 -0.13 -0.04 2.34 2.16 1xs8A1 GLU 67 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1xs8A1 GLN 68 H 0.01 0.68 -0.09 -0.55 8.47 8.52 1xs8A1 GLN 68 HA -0.00 -0.03 0.36 -0.75 4.36 3.94 1xs8A1 GLN 68 HB2 -0.01 0.12 0.27 -0.04 2.15 2.49 1xs8A1 GLN 68 HB3 -0.00 -0.06 0.00 -0.04 2.02 1.92 1xs8A1 GLN 68 HG2 -0.00 -0.06 0.00 -0.04 2.40 2.30 1xs8A1 GLN 68 HG3 -0.01 0.16 0.14 -0.04 2.39 2.63 1xs8A1 GLN 68 HE21 -0.07 0.13 -0.50 -0.04 6.97 6.49 1xs8A1 GLN 68 HE22 -0.13 0.58 0.11 -0.04 7.69 8.21 1xs8A1 GLU 69 H 0.06 0.64 -0.08 -0.55 8.60 8.67 1xs8A1 GLU 69 HA -0.05 0.03 0.30 -0.75 4.29 3.82 1xs8A1 GLU 69 HB2 0.42 0.05 0.08 -0.04 2.09 2.60 1xs8A1 GLU 69 HB3 0.36 -0.03 0.02 -0.04 1.99 2.29 1xs8A1 GLU 69 HG2 0.09 -0.04 0.01 -0.04 2.34 2.36 1xs8A1 GLU 69 HG3 0.08 0.25 0.11 -0.04 2.34 2.74 1xs8A1 MET 70 H 0.11 0.62 -0.18 -0.55 8.47 8.48 1xs8A1 MET 70 HA -0.60 -0.01 0.35 -0.75 4.52 3.51 1xs8A1 MET 70 HB2 0.36 0.06 0.11 -0.04 2.15 2.64 1xs8A1 MET 70 HB3 0.08 0.05 0.15 -0.04 2.03 2.27 1xs8A1 MET 70 HG2 0.03 -0.03 -0.20 -0.04 2.63 2.38 1xs8A1 MET 70 HG3 0.19 -0.04 0.01 -0.04 2.56 2.68 1xs8A1 MET 70 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 1xs8A1 VAL 71 H -0.04 0.67 -0.05 -0.55 8.24 8.27 1xs8A1 VAL 71 HA 0.00 -0.03 0.42 -0.75 4.13 3.76 1xs8A1 VAL 71 HB -0.01 0.13 0.10 -0.04 2.12 2.29 1xs8A1 VAL 71 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1xs8A1 VAL 71 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 1xs8A1 SER 72 H -0.08 0.55 -0.19 -0.55 8.46 8.19 1xs8A1 SER 72 HA -0.01 0.06 0.32 -0.75 4.49 4.11 1xs8A1 SER 72 HB2 -0.03 0.04 0.10 -0.04 3.95 4.02 1xs8A1 SER 72 HB3 -0.09 0.03 0.10 -0.04 3.93 3.93 1xs8A1 PHE 73 H -0.30 0.46 -0.22 -0.55 8.34 7.73 1xs8A1 PHE 73 HA -0.26 0.10 0.52 -0.75 4.62 4.23 1xs8A1 PHE 73 HB2 -1.08 0.03 0.11 -0.04 3.15 2.17 1xs8A1 PHE 73 HB3 -1.40 -0.01 0.14 -0.04 3.06 1.74 1xs8A1 PHE 73 HD2 -0.33 0.00 -0.08 -0.04 7.28 6.83 1xs8A1 PHE 73 HE2 -0.15 -0.02 -0.02 -0.04 7.38 7.14 1xs8A1 PHE 73 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1xs8A1 LEU 74 H -0.21 0.51 0.01 -0.55 8.37 8.13 1xs8A1 LEU 74 HA -0.10 0.04 0.46 -0.75 4.35 4.00 1xs8A1 LEU 74 HB2 0.02 0.07 0.15 -0.04 1.64 1.83 1xs8A1 LEU 74 HB3 0.12 -0.06 -0.03 -0.04 1.64 1.63 1xs8A1 LEU 74 HG -0.26 0.05 0.07 -0.04 1.64 1.46 1xs8A1 LEU 74 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1xs8A1 LEU 74 HD23 0.12 -0.01 -0.12 -0.04 0.89 0.84 1xs8A1 PHE 75 H 0.10 0.29 0.09 -0.55 8.34 8.27 1xs8A1 PHE 75 HA -0.00 0.09 0.56 -0.75 4.62 4.51 1xs8A1 PHE 75 HB2 -0.00 -0.09 0.06 -0.04 3.15 3.08 1xs8A1 PHE 75 HB3 -0.03 0.12 -0.02 -0.04 3.06 3.09 1xs8A1 PHE 75 HD2 0.01 0.01 -0.19 -0.04 7.28 7.06 1xs8A1 PHE 75 HE2 0.01 0.08 0.04 -0.04 7.38 7.47 1xs8A1 PHE 75 HZ 0.01 -0.02 0.03 -0.04 7.32 7.29 1xs8A1 GLU 76 H 0.03 0.33 -0.24 -0.55 8.60 8.17 1xs8A1 GLU 76 HA -0.05 0.42 0.41 -0.75 4.29 4.32 1xs8A1 GLU 76 HB2 -0.15 0.12 0.14 -0.04 2.09 2.17 1xs8A1 GLU 76 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.82 1xs8A1 GLU 76 HG2 -0.12 0.14 -0.14 -0.04 2.34 2.18 1xs8A1 GLU 76 HG3 -0.11 0.01 -0.67 -0.04 2.34 1.54 1xs8A1 GLY 77 H -0.14 0.74 -0.08 -0.55 8.43 8.39 1xs8A1 GLY 77 HA2 0.03 0.10 0.42 -0.51 4.01 4.04 1xs8A1 GLY 77 HA3 0.02 -0.00 0.37 -0.51 4.01 3.88 1xs8A1 LYS 78 H 0.08 0.59 0.12 -0.55 8.42 8.65 1xs8A1 LYS 78 HA 0.09 0.12 0.69 -0.75 4.32 4.48 1xs8A1 LYS 78 HB2 0.03 -0.24 0.09 -0.04 1.87 1.71 1xs8A1 LYS 78 HB3 0.05 -0.03 -0.13 -0.04 1.79 1.64 1xs8A1 LYS 78 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1xs8A1 LYS 78 HG3 0.04 0.28 -0.02 -0.04 1.46 1.71 1xs8A1 LYS 78 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.60 1xs8A1 LYS 78 HD3 0.04 0.16 -0.16 -0.04 1.68 1.68 1xs8A1 LYS 78 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1xs8A1 LYS 78 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 1xs8A1 ASP 79 H 0.03 0.06 0.14 -0.55 8.40 8.08 1xs8A1 ASP 79 HA 0.04 0.27 0.84 -0.75 4.63 5.02 1xs8A1 ASP 79 HB2 0.02 0.04 -0.05 -0.04 2.71 2.68 1xs8A1 ASP 79 HB3 0.01 -0.03 0.00 -0.04 2.70 2.64 1xs8A1 VAL 80 H 0.03 -0.03 0.02 -0.55 8.24 7.70 1xs8A1 VAL 80 HA 0.02 0.15 0.74 -0.75 4.13 4.28 1xs8A1 VAL 80 HB 0.02 -0.02 0.05 -0.04 2.12 2.12 1xs8A1 VAL 80 HG13 0.02 0.06 -0.08 -0.04 0.97 0.93 1xs8A1 VAL 80 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.85 1xs8A1 HIS 81 H 0.10 0.15 0.12 -0.55 8.41 8.23 1xs8A1 HIS 81 HA 0.00 0.08 0.45 -0.75 4.63 4.41 1xs8A1 HIS 81 HB2 0.00 -0.02 0.11 -0.04 3.26 3.32 1xs8A1 HIS 81 HB3 0.01 -0.00 -0.18 -0.04 3.20 2.98 1xs8A1 HIS 81 HD2 0.00 0.03 -0.11 -0.04 6.97 6.86 1xs8A1 HIS 81 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 1xs8A1 ILE 82 H -0.00 0.21 0.09 -0.55 8.25 8.00 1xs8A1 ILE 82 HA 0.02 0.08 0.80 -0.75 4.18 4.32 1xs8A1 ILE 82 HB -0.01 0.03 0.21 -0.04 1.89 2.07 1xs8A1 ILE 82 HG12 0.01 0.08 0.04 -0.04 1.49 1.57 1xs8A1 ILE 82 HG13 -0.01 0.03 0.00 -0.04 1.21 1.19 1xs8A1 ILE 82 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1xs8A1 ILE 82 HD13 0.00 0.00 -0.20 -0.04 0.88 0.64 1xs8A1 GLU 83 H 0.03 0.39 -0.11 -0.55 8.60 8.37 1xs8A1 GLU 83 HA 0.02 0.22 0.74 -0.75 4.29 4.52 1xs8A1 GLU 83 HB2 0.07 0.04 -0.14 -0.04 2.09 2.02 1xs8A1 GLU 83 HB3 0.06 0.03 0.11 -0.04 1.99 2.15 1xs8A1 GLU 83 HG2 0.01 0.06 -0.09 -0.04 2.34 2.27 1xs8A1 GLU 83 HG3 0.05 -0.14 -0.53 -0.04 2.34 1.68 1xs8A1 GLY 84 H -0.02 0.01 -0.02 -0.55 8.43 7.86 1xs8A1 GLY 84 HA2 -0.16 -0.01 0.36 -0.51 4.01 3.69 1xs8A1 GLY 84 HA3 -0.11 0.11 0.53 -0.51 4.01 4.02 1xs8A1 TYR 85 H 0.11 0.45 0.26 -0.55 8.29 8.56 1xs8A1 TYR 85 HA 0.00 0.13 0.80 -0.75 4.56 4.74 1xs8A1 TYR 85 HB2 0.01 0.05 0.06 -0.04 3.06 3.14 1xs8A1 TYR 85 HB3 -0.01 -0.00 -0.02 -0.04 2.98 2.91 1xs8A1 TYR 85 HD2 -0.02 0.02 0.01 -0.04 7.15 7.12 1xs8A1 TYR 85 HE2 -0.09 -0.06 -0.12 -0.04 6.85 6.55 1xs8A1 THR 86 H 0.11 0.14 0.08 -0.55 8.28 8.06 1xs8A1 THR 86 HA 0.06 0.23 0.83 -0.75 4.39 4.76 1xs8A1 THR 86 HB 0.03 0.01 0.13 -0.04 4.32 4.45 1xs8A1 THR 86 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 1xs8A1 PRO 87 HA 0.03 0.09 0.41 -0.51 4.44 4.46 1xs8A1 PRO 87 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1xs8A1 PRO 87 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1xs8A1 PRO 87 HG2 0.03 0.01 -0.02 -0.04 2.03 2.02 1xs8A1 PRO 87 HG3 0.04 0.06 0.04 -0.04 2.03 2.14 1xs8A1 PRO 87 HD2 0.05 0.05 0.21 -0.04 3.68 3.96 1xs8A1 PRO 87 HD3 0.07 0.37 0.18 -0.04 3.65 4.24 1xs8A1 GLU 88 H 0.03 0.06 -0.39 -0.55 8.60 7.74 1xs8A1 GLU 88 HA 0.01 0.12 0.82 -0.75 4.29 4.48 1xs8A1 GLU 88 HB2 0.01 -0.01 0.00 -0.04 2.09 2.06 1xs8A1 GLU 88 HB3 0.00 0.07 -0.03 -0.04 1.99 2.00 1xs8A1 GLU 88 HG2 -0.00 -0.04 -0.09 -0.04 2.34 2.16 1xs8A1 GLU 88 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 1xs8A1 ASP 89 H 0.00 0.12 0.11 -0.55 8.40 8.09 1xs8A1 ASP 89 HA 0.00 0.12 0.33 -0.75 4.63 4.33 1xs8A1 ASP 89 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 1xs8A1 ASP 89 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 1xs8A1 LYS 90 H -0.00 0.03 -0.07 -0.55 8.42 7.82 1xs8A1 LYS 90 HA -0.01 0.05 0.54 -0.75 4.32 4.15 1xs8A1 LYS 90 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.86 1xs8A1 LYS 90 HB3 -0.01 0.02 0.09 -0.04 1.79 1.86 1xs8A1 LYS 90 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1xs8A1 LYS 90 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.39 1xs8A1 LYS 90 HD2 -0.02 0.00 -0.16 -0.04 1.69 1.47 1xs8A1 LYS 90 HD3 -0.01 0.03 -0.36 -0.04 1.68 1.29 1xs8A1 LYS 90 HE2 -0.01 0.07 -0.07 -0.04 2.99 2.93 1xs8A1 LYS 90 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1xs8A1 LYS 91 H -0.01 0.11 0.10 -0.55 8.42 8.07 1xs8A1 LYS 91 HA -0.02 0.24 0.68 -0.75 4.32 4.47 1xs8A1 LYS 91 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1xs8A1 LYS 91 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1xs8A1 LYS 91 HG2 0.00 0.02 -0.20 -0.04 1.46 1.24 1xs8A1 LYS 91 HG3 -0.00 0.16 -0.36 -0.04 1.46 1.22 1xs8A1 LYS 91 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1xs8A1 LYS 91 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1xs8A1 LYS 91 HE2 0.01 -0.12 0.01 -0.04 2.99 2.85 1xs8A1 LYS 91 HE3 0.02 0.04 0.00 -0.04 2.99 3.01