============================================================================= 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 -6.638 -23.375 -2.344 -99.200 -91.000 TYR 9 0.840 1.320 -12.653 -8.202 -99.200 -91.000 PHE 19 1.000 4.309 -9.712 9.795 -99.200 -91.000 TYR 22 0.840 0.822 2.099 9.670 -99.200 -91.000 TYR 31 0.840 -0.678 -8.069 6.175 -99.200 -91.000 TRP 39 1.040 3.565 -7.582 2.693 -99.200 -91.000 TRP6 39 1.020 1.797 -6.052 2.377 -99.200 -91.000 TRP 42 1.040 2.919 -4.342 -4.191 -99.200 -91.000 TRP6 42 1.020 3.397 -3.314 -6.259 -99.200 -91.000 HIS 44 0.900 13.431 -6.217 -3.241 -99.200 -91.000 HIS 62 0.900 4.921 10.317 -5.301 -99.200 -91.000 PHE 73 1.000 2.366 -7.665 -8.218 -99.200 -91.000 PHE 75 1.000 -6.886 -7.445 -2.064 -99.200 -91.000 HIS 81 0.900 -11.940 2.887 -13.540 -99.200 -91.000 TYR 85 0.840 -0.237 6.637 -12.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xs8A13 MET 1 HA -0.03 -0.13 0.13 -0.75 4.52 3.73 1xs8A13 MET 1 HB2 -0.02 -0.00 0.03 -0.04 2.15 2.11 1xs8A13 MET 1 HB3 -0.02 0.02 0.11 -0.04 2.03 2.11 1xs8A13 MET 1 HG2 -0.02 0.05 -0.18 -0.04 2.63 2.43 1xs8A13 MET 1 HG3 -0.03 -0.06 -0.07 -0.04 2.56 2.35 1xs8A13 MET 1 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 1xs8A13 SER 2 H -0.03 0.00 0.06 -0.55 8.46 7.95 1xs8A13 SER 2 HA -0.03 0.25 0.97 -0.75 4.49 4.92 1xs8A13 SER 2 HB2 -0.04 0.02 0.04 -0.04 3.95 3.93 1xs8A13 SER 2 HB3 -0.04 0.04 0.06 -0.04 3.93 3.95 1xs8A13 ARG 3 H -0.03 0.01 0.07 -0.55 8.46 7.97 1xs8A13 ARG 3 HA -0.02 0.18 0.53 -0.75 4.34 4.28 1xs8A13 ARG 3 HB2 -0.01 0.08 -0.08 -0.04 1.90 1.85 1xs8A13 ARG 3 HB3 -0.01 -0.06 0.16 -0.04 1.80 1.85 1xs8A13 ARG 3 HG2 0.00 0.01 -0.17 -0.04 1.67 1.48 1xs8A13 ARG 3 HG3 -0.00 0.05 0.01 -0.04 1.67 1.68 1xs8A13 ARG 3 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1xs8A13 ARG 3 HD3 0.01 0.01 -0.03 -0.04 3.22 3.18 1xs8A13 THR 4 H -0.03 0.18 -0.03 -0.55 8.28 7.84 1xs8A13 THR 4 HA -0.07 0.27 0.70 -0.75 4.39 4.54 1xs8A13 THR 4 HB -0.08 -0.00 0.14 -0.04 4.32 4.34 1xs8A13 THR 4 HG23 -0.18 0.01 -0.09 -0.04 1.22 0.92 1xs8A13 ILE 5 H -0.09 0.50 0.37 -0.55 8.25 8.48 1xs8A13 ILE 5 HA -0.03 0.18 0.90 -0.75 4.18 4.47 1xs8A13 ILE 5 HB 0.04 0.05 -0.03 -0.04 1.89 1.90 1xs8A13 ILE 5 HG12 0.02 0.14 -0.10 -0.04 1.49 1.51 1xs8A13 ILE 5 HG13 -0.02 0.00 -0.06 -0.04 1.21 1.09 1xs8A13 ILE 5 HG23 0.02 0.00 -0.18 -0.04 0.93 0.74 1xs8A13 ILE 5 HD13 0.01 -0.04 -0.47 -0.04 0.88 0.34 1xs8A13 PHE 6 H 0.20 0.19 0.05 -0.55 8.34 8.23 1xs8A13 PHE 6 HA 0.00 0.37 0.81 -0.75 4.62 5.05 1xs8A13 PHE 6 HB2 -0.00 -0.01 0.13 -0.04 3.15 3.22 1xs8A13 PHE 6 HB3 -0.01 0.07 -0.09 -0.04 3.06 2.99 1xs8A13 PHE 6 HD2 -0.00 0.06 -0.25 -0.04 7.28 7.05 1xs8A13 PHE 6 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 1xs8A13 PHE 6 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 1xs8A13 CYS 7 H 0.03 0.31 0.09 -0.55 8.50 8.38 1xs8A13 CYS 7 HA 0.04 0.31 0.39 -0.75 4.58 4.56 1xs8A13 CYS 7 HB2 0.04 0.02 0.08 -0.04 2.97 3.07 1xs8A13 CYS 7 HB3 0.06 -0.16 0.17 -0.04 2.97 3.00 1xs8A13 THR 8 H -0.02 0.53 0.39 -0.55 8.28 8.62 1xs8A13 THR 8 HA -0.00 0.10 0.44 -0.75 4.39 4.18 1xs8A13 THR 8 HB -0.07 0.13 0.11 -0.04 4.32 4.44 1xs8A13 THR 8 HG23 -0.05 -0.01 0.17 -0.04 1.22 1.28 1xs8A13 TYR 9 H 0.07 -0.02 -0.07 -0.55 8.29 7.72 1xs8A13 TYR 9 HA -0.13 0.23 0.49 -0.75 4.56 4.40 1xs8A13 TYR 9 HB2 -0.18 0.15 0.12 -0.04 3.06 3.11 1xs8A13 TYR 9 HB3 -0.06 -0.21 0.12 -0.04 2.98 2.79 1xs8A13 TYR 9 HD2 -0.23 0.02 -0.06 -0.04 7.15 6.84 1xs8A13 TYR 9 HE2 -0.25 -0.02 -0.02 -0.04 6.85 6.51 1xs8A13 LEU 10 H 0.10 -0.07 -0.14 -0.55 8.37 7.70 1xs8A13 LEU 10 HA -0.04 0.14 0.40 -0.75 4.35 4.10 1xs8A13 LEU 10 HB2 0.06 -0.03 0.08 -0.04 1.64 1.71 1xs8A13 LEU 10 HB3 0.05 0.05 0.01 -0.04 1.64 1.71 1xs8A13 LEU 10 HG 0.17 -0.09 0.05 -0.04 1.64 1.73 1xs8A13 LEU 10 HD13 0.08 -0.03 0.02 -0.04 0.93 0.96 1xs8A13 LEU 10 HD23 0.19 0.02 -0.07 -0.04 0.89 1.00 1xs8A13 GLN 11 H 0.04 0.52 -0.16 -0.55 8.47 8.33 1xs8A13 GLN 11 HA 0.10 0.13 0.19 -0.75 4.36 4.02 1xs8A13 GLN 11 HB2 -0.02 0.20 -0.11 -0.04 2.15 2.18 1xs8A13 GLN 11 HB3 0.01 -0.09 0.19 -0.04 2.02 2.09 1xs8A13 GLN 11 HG2 -0.05 0.15 -0.28 -0.04 2.40 2.17 1xs8A13 GLN 11 HG3 -0.05 -0.07 -0.05 -0.04 2.39 2.18 1xs8A13 GLN 11 HE21 0.01 0.21 0.04 -0.04 6.97 7.19 1xs8A13 GLN 11 HE22 0.01 -0.09 -0.01 -0.04 7.69 7.55 1xs8A13 ARG 12 H 0.09 -0.05 -0.39 -0.55 8.46 7.56 1xs8A13 ARG 12 HA 0.23 0.23 0.85 -0.75 4.34 4.89 1xs8A13 ARG 12 HB2 0.03 -0.06 -0.13 -0.04 1.90 1.70 1xs8A13 ARG 12 HB3 0.03 -0.07 0.10 -0.04 1.80 1.81 1xs8A13 ARG 12 HG2 0.06 0.07 -0.17 -0.04 1.67 1.60 1xs8A13 ARG 12 HG3 0.04 0.35 -0.30 -0.04 1.67 1.71 1xs8A13 ARG 12 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1xs8A13 ARG 12 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 1xs8A13 ASP 13 H -0.08 0.13 0.10 -0.55 8.40 8.01 1xs8A13 ASP 13 HA -0.54 0.12 0.45 -0.75 4.63 3.91 1xs8A13 ASP 13 HB2 -0.11 -0.03 0.18 -0.04 2.71 2.70 1xs8A13 ASP 13 HB3 -0.18 0.02 -0.00 -0.04 2.70 2.50 1xs8A13 ALA 14 H -0.19 0.71 0.47 -0.55 8.40 8.84 1xs8A13 ALA 14 HA -0.04 0.16 0.91 -0.75 4.34 4.62 1xs8A13 ALA 14 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.37 1xs8A13 GLU 15 H -0.00 0.03 0.20 -0.55 8.60 8.28 1xs8A13 GLU 15 HA -0.03 0.13 0.75 -0.75 4.29 4.38 1xs8A13 GLU 15 HB2 -0.02 0.05 0.05 -0.04 2.09 2.14 1xs8A13 GLU 15 HB3 0.00 -0.13 0.14 -0.04 1.99 1.96 1xs8A13 GLU 15 HG2 -0.02 0.00 -0.00 -0.04 2.34 2.28 1xs8A13 GLU 15 HG3 -0.02 0.27 -0.16 -0.04 2.34 2.38 1xs8A13 GLY 16 H -0.02 0.16 0.22 -0.55 8.43 8.24 1xs8A13 GLY 16 HA2 0.01 0.21 0.63 -0.51 4.01 4.35 1xs8A13 GLY 16 HA3 -0.01 0.04 0.39 -0.51 4.01 3.92 1xs8A13 GLN 17 H 0.02 0.64 0.37 -0.55 8.47 8.96 1xs8A13 GLN 17 HA -0.07 -0.02 0.57 -0.75 4.36 4.08 1xs8A13 GLN 17 HB2 -0.06 0.13 0.34 -0.04 2.15 2.52 1xs8A13 GLN 17 HB3 -0.57 -0.07 -0.02 -0.04 2.02 1.32 1xs8A13 GLN 17 HG2 0.00 -0.03 0.09 -0.04 2.40 2.43 1xs8A13 GLN 17 HG3 -0.04 0.04 -0.12 -0.04 2.39 2.23 1xs8A13 GLN 17 HE21 0.08 0.02 -0.07 -0.04 6.97 6.96 1xs8A13 GLN 17 HE22 0.11 0.02 -0.44 -0.04 7.69 7.34 1xs8A13 ASP 18 H -0.19 0.20 0.16 -0.55 8.40 8.01 1xs8A13 ASP 18 HA -0.12 0.17 0.86 -0.75 4.63 4.78 1xs8A13 ASP 18 HB2 -0.22 0.00 0.19 -0.04 2.71 2.64 1xs8A13 ASP 18 HB3 -0.21 -0.02 0.05 -0.04 2.70 2.47 1xs8A13 PHE 19 H -0.09 0.39 -0.01 -0.55 8.34 8.07 1xs8A13 PHE 19 HA -0.11 0.10 0.69 -0.75 4.62 4.55 1xs8A13 PHE 19 HB2 -0.89 0.03 -0.09 -0.04 3.15 2.16 1xs8A13 PHE 19 HB3 -0.17 -0.09 -0.05 -0.04 3.06 2.71 1xs8A13 PHE 19 HD2 -0.31 -0.09 -0.12 -0.04 7.28 6.71 1xs8A13 PHE 19 HE2 -0.09 -0.02 -0.02 -0.04 7.38 7.21 1xs8A13 PHE 19 HZ -0.05 0.00 -0.01 -0.04 7.32 7.23 1xs8A13 GLN 20 H 0.10 0.20 0.07 -0.55 8.47 8.30 1xs8A13 GLN 20 HA 0.15 0.28 0.75 -0.75 4.36 4.78 1xs8A13 GLN 20 HB2 0.04 -0.01 0.02 -0.04 2.15 2.15 1xs8A13 GLN 20 HB3 0.05 0.05 0.20 -0.04 2.02 2.28 1xs8A13 GLN 20 HG2 0.05 -0.06 -0.46 -0.04 2.40 1.89 1xs8A13 GLN 20 HG3 0.03 -0.01 -0.06 -0.04 2.39 2.31 1xs8A13 GLN 20 HE21 0.17 0.47 0.21 -0.04 6.97 7.78 1xs8A13 GLN 20 HE22 0.09 -0.07 0.04 -0.04 7.69 7.71 1xs8A13 LEU 21 H 0.23 0.09 -0.01 -0.55 8.37 8.13 1xs8A13 LEU 21 HA 0.12 0.13 0.31 -0.75 4.35 4.16 1xs8A13 LEU 21 HB2 0.14 0.06 0.13 -0.04 1.64 1.93 1xs8A13 LEU 21 HB3 0.22 -0.03 0.11 -0.04 1.64 1.90 1xs8A13 LEU 21 HG 0.13 0.03 -0.01 -0.04 1.64 1.74 1xs8A13 LEU 21 HD13 0.20 -0.04 -0.04 -0.04 0.93 1.01 1xs8A13 LEU 21 HD23 0.14 0.02 -0.27 -0.04 0.89 0.74 1xs8A13 TYR 22 H 0.20 0.01 -0.64 -0.55 8.29 7.31 1xs8A13 TYR 22 HA 0.06 0.13 0.54 -0.75 4.56 4.54 1xs8A13 TYR 22 HB2 0.07 0.12 -0.14 -0.04 3.06 3.07 1xs8A13 TYR 22 HB3 0.10 -0.05 -0.07 -0.04 2.98 2.91 1xs8A13 TYR 22 HD2 0.07 0.02 -0.06 -0.04 7.15 7.14 1xs8A13 TYR 22 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 1xs8A13 PRO 23 HA -0.09 0.13 0.57 -0.51 4.44 4.54 1xs8A13 PRO 23 HB2 0.03 -0.17 0.03 -0.04 2.28 2.12 1xs8A13 PRO 23 HB3 0.13 0.08 0.02 -0.04 2.02 2.22 1xs8A13 PRO 23 HG2 0.21 0.13 -0.03 -0.04 2.03 2.30 1xs8A13 PRO 23 HG3 0.20 0.09 -0.01 -0.04 2.03 2.28 1xs8A13 PRO 23 HD2 0.25 -0.18 -0.00 -0.04 3.68 3.70 1xs8A13 PRO 23 HD3 0.38 0.18 0.05 -0.04 3.65 4.22 1xs8A13 GLY 24 H -0.02 -0.01 0.07 -0.55 8.43 7.93 1xs8A13 GLY 24 HA2 0.02 0.34 0.93 -0.51 4.01 4.79 1xs8A13 GLY 24 HA3 -0.01 0.05 0.40 -0.51 4.01 3.94 1xs8A13 GLU 25 H -0.01 0.20 0.18 -0.55 8.60 8.43 1xs8A13 GLU 25 HA 0.01 0.16 0.44 -0.75 4.29 4.14 1xs8A13 GLU 25 HB2 -0.00 0.07 0.17 -0.04 2.09 2.28 1xs8A13 GLU 25 HB3 -0.01 -0.07 0.19 -0.04 1.99 2.06 1xs8A13 GLU 25 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1xs8A13 GLU 25 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 1xs8A13 LEU 26 H -0.01 0.09 0.02 -0.55 8.37 7.93 1xs8A13 LEU 26 HA -0.01 0.14 0.34 -0.75 4.35 4.06 1xs8A13 LEU 26 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1xs8A13 LEU 26 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 1xs8A13 LEU 26 HG 0.02 0.02 -0.11 -0.04 1.64 1.53 1xs8A13 LEU 26 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 1xs8A13 LEU 26 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1xs8A13 GLY 27 H -0.02 -0.13 -0.58 -0.55 8.43 7.16 1xs8A13 GLY 27 HA2 -0.33 0.06 0.41 -0.51 4.01 3.64 1xs8A13 GLY 27 HA3 -0.03 0.11 0.16 -0.51 4.01 3.74 1xs8A13 LYS 28 H 0.02 0.63 0.02 -0.55 8.42 8.54 1xs8A13 LYS 28 HA 0.15 0.07 0.39 -0.75 4.32 4.17 1xs8A13 LYS 28 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 1xs8A13 LYS 28 HB3 0.05 -0.00 0.00 -0.04 1.79 1.80 1xs8A13 LYS 28 HG2 0.08 0.00 0.03 -0.04 1.46 1.54 1xs8A13 LYS 28 HG3 0.07 0.09 0.08 -0.04 1.46 1.67 1xs8A13 LYS 28 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.61 1xs8A13 LYS 28 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1xs8A13 LYS 28 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1xs8A13 LYS 28 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1xs8A13 ARG 29 H -0.00 0.53 -0.30 -0.55 8.46 8.13 1xs8A13 ARG 29 HA 0.06 0.02 0.34 -0.75 4.34 4.01 1xs8A13 ARG 29 HB2 0.01 0.08 0.06 -0.04 1.90 2.01 1xs8A13 ARG 29 HB3 0.02 0.13 0.13 -0.04 1.80 2.04 1xs8A13 ARG 29 HG2 0.07 0.03 -0.12 -0.04 1.67 1.61 1xs8A13 ARG 29 HG3 0.04 -0.00 0.03 -0.04 1.67 1.69 1xs8A13 ARG 29 HD2 -0.02 -0.07 -0.06 -0.04 3.22 3.03 1xs8A13 ARG 29 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.09 1xs8A13 ILE 30 H -0.06 0.47 -0.22 -0.55 8.25 7.88 1xs8A13 ILE 30 HA 0.32 0.09 0.62 -0.75 4.18 4.46 1xs8A13 ILE 30 HB -0.39 0.10 0.18 -0.04 1.89 1.74 1xs8A13 ILE 30 HG12 0.44 -0.03 -0.01 -0.04 1.49 1.86 1xs8A13 ILE 30 HG13 0.07 0.24 0.12 -0.04 1.21 1.60 1xs8A13 ILE 30 HG23 0.23 -0.02 -0.06 -0.04 0.93 1.04 1xs8A13 ILE 30 HD13 0.18 -0.04 -0.04 -0.04 0.88 0.95 1xs8A13 TYR 31 H -0.20 0.61 0.06 -0.55 8.29 8.21 1xs8A13 TYR 31 HA -0.11 0.08 0.43 -0.75 4.56 4.21 1xs8A13 TYR 31 HB2 -0.05 -0.01 0.15 -0.04 3.06 3.10 1xs8A13 TYR 31 HB3 -0.07 0.16 0.32 -0.04 2.98 3.34 1xs8A13 TYR 31 HD2 -0.25 0.03 -0.11 -0.04 7.15 6.77 1xs8A13 TYR 31 HE2 -1.39 -0.02 -0.07 -0.04 6.85 5.32 1xs8A13 ASN 32 H 0.08 0.34 -0.57 -0.55 8.53 7.83 1xs8A13 ASN 32 HA 0.05 0.07 0.80 -0.75 4.76 4.92 1xs8A13 ASN 32 HB2 0.07 0.14 0.07 -0.04 2.88 3.11 1xs8A13 ASN 32 HB3 0.05 -0.05 0.02 -0.04 2.79 2.77 1xs8A13 ASN 32 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.92 1xs8A13 ASN 32 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.70 1xs8A13 GLU 33 H 0.03 0.32 -0.13 -0.55 8.60 8.27 1xs8A13 GLU 33 HA 0.00 0.16 0.81 -0.75 4.29 4.51 1xs8A13 GLU 33 HB2 -0.33 0.08 0.16 -0.04 2.09 1.96 1xs8A13 GLU 33 HB3 -0.19 -0.06 0.18 -0.04 1.99 1.89 1xs8A13 GLU 33 HG2 0.11 0.18 0.08 -0.04 2.34 2.66 1xs8A13 GLU 33 HG3 0.18 -0.01 0.06 -0.04 2.34 2.53 1xs8A13 ILE 34 H 0.02 0.47 0.20 -0.55 8.25 8.39 1xs8A13 ILE 34 HA 0.05 -0.00 1.00 -0.75 4.18 4.47 1xs8A13 ILE 34 HB 0.14 0.10 0.03 -0.04 1.89 2.12 1xs8A13 ILE 34 HG12 -0.25 0.03 -0.14 -0.04 1.49 1.10 1xs8A13 ILE 34 HG13 0.05 -0.03 -0.03 -0.04 1.21 1.17 1xs8A13 ILE 34 HG23 0.40 -0.03 -0.11 -0.04 0.93 1.15 1xs8A13 ILE 34 HD13 -0.05 0.05 0.09 -0.04 0.88 0.93 1xs8A13 SER 35 H 0.12 0.01 0.19 -0.55 8.46 8.23 1xs8A13 SER 35 HA 0.07 0.41 0.97 -0.75 4.49 5.19 1xs8A13 SER 35 HB2 0.08 -0.13 0.12 -0.04 3.95 3.98 1xs8A13 SER 35 HB3 0.05 -0.12 0.30 -0.04 3.93 4.12 1xs8A13 LYS 36 H 0.08 0.24 0.19 -0.55 8.42 8.38 1xs8A13 LYS 36 HA 0.17 0.10 0.30 -0.75 4.32 4.14 1xs8A13 LYS 36 HB2 0.08 -0.03 0.17 -0.04 1.87 2.04 1xs8A13 LYS 36 HB3 0.09 0.07 0.06 -0.04 1.79 1.97 1xs8A13 LYS 36 HG2 0.06 -0.02 0.16 -0.04 1.46 1.61 1xs8A13 LYS 36 HG3 0.05 0.07 0.08 -0.04 1.46 1.61 1xs8A13 LYS 36 HD2 0.10 0.03 0.03 -0.04 1.69 1.80 1xs8A13 LYS 36 HD3 0.10 -0.03 0.01 -0.04 1.68 1.73 1xs8A13 LYS 36 HE2 0.09 0.02 0.01 -0.04 2.99 3.07 1xs8A13 LYS 36 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1xs8A13 ASP 37 H 0.11 0.09 -0.06 -0.55 8.40 7.98 1xs8A13 ASP 37 HA 0.10 0.11 0.28 -0.75 4.63 4.36 1xs8A13 ASP 37 HB2 0.09 0.03 0.13 -0.04 2.71 2.91 1xs8A13 ASP 37 HB3 0.12 -0.06 0.10 -0.04 2.70 2.82 1xs8A13 ALA 38 H 0.15 0.02 -0.17 -0.55 8.40 7.86 1xs8A13 ALA 38 HA 0.05 0.13 0.36 -0.75 4.34 4.12 1xs8A13 ALA 38 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 1xs8A13 TRP 39 H 0.35 0.49 -0.13 -0.55 7.97 8.13 1xs8A13 TRP 39 HA 0.21 0.05 0.35 -0.75 4.62 4.47 1xs8A13 TRP 39 HB2 0.17 0.03 -0.02 -0.04 3.23 3.37 1xs8A13 TRP 39 HB3 0.09 0.03 0.06 -0.04 3.23 3.37 1xs8A13 TRP 39 HD1 -0.02 0.01 -0.18 -0.04 7.22 6.99 1xs8A13 TRP 39 HE1 -0.04 -0.00 -0.08 -0.04 10.20 10.03 1xs8A13 TRP 39 HE3 0.22 0.01 -0.06 -0.04 7.59 7.72 1xs8A13 TRP 39 HZ2 0.14 -0.01 -0.05 -0.04 7.44 7.47 1xs8A13 TRP 39 HZ3 0.14 0.02 -0.06 -0.04 7.13 7.19 1xs8A13 TRP 39 HH2 0.11 -0.01 -0.05 -0.04 7.19 7.19 1xs8A13 ALA 40 H 0.27 0.68 -0.00 -0.55 8.40 8.80 1xs8A13 ALA 40 HA 0.01 0.00 0.32 -0.75 4.34 3.92 1xs8A13 ALA 40 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 1xs8A13 GLN 41 H 0.09 0.42 -0.24 -0.55 8.47 8.19 1xs8A13 GLN 41 HA 0.03 0.04 0.41 -0.75 4.36 4.08 1xs8A13 GLN 41 HB2 0.12 0.11 0.16 -0.04 2.15 2.50 1xs8A13 GLN 41 HB3 0.10 -0.03 0.02 -0.04 2.02 2.07 1xs8A13 GLN 41 HG2 0.04 -0.05 0.03 -0.04 2.40 2.37 1xs8A13 GLN 41 HG3 0.07 0.10 0.12 -0.04 2.39 2.64 1xs8A13 GLN 41 HE21 0.09 0.00 -0.01 -0.04 6.97 7.01 1xs8A13 GLN 41 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.68 1xs8A13 TRP 42 H 0.16 0.52 -0.11 -0.55 7.97 7.99 1xs8A13 TRP 42 HA -0.42 0.03 0.42 -0.75 4.62 3.90 1xs8A13 TRP 42 HB2 -0.07 0.05 0.11 -0.04 3.23 3.28 1xs8A13 TRP 42 HB3 -0.21 0.08 0.20 -0.04 3.23 3.26 1xs8A13 TRP 42 HD1 -0.33 0.00 -0.05 -0.04 7.22 6.80 1xs8A13 TRP 42 HE1 -0.11 -0.06 -0.04 -0.04 10.20 9.96 1xs8A13 TRP 42 HE3 -1.02 0.02 0.05 -0.04 7.59 6.61 1xs8A13 TRP 42 HZ2 -0.06 -0.08 -0.23 -0.04 7.44 7.03 1xs8A13 TRP 42 HZ3 -0.41 0.02 -0.03 -0.04 7.13 6.67 1xs8A13 TRP 42 HH2 -0.11 -0.00 -0.06 -0.04 7.19 6.98 1xs8A13 GLN 43 H -0.37 0.65 -0.05 -0.55 8.47 8.14 1xs8A13 GLN 43 HA -0.85 -0.01 0.37 -0.75 4.36 3.12 1xs8A13 GLN 43 HB2 -0.46 0.11 0.10 -0.04 2.15 1.86 1xs8A13 GLN 43 HB3 -0.42 -0.05 0.01 -0.04 2.02 1.53 1xs8A13 GLN 43 HG2 -1.33 0.13 0.09 -0.04 2.40 1.26 1xs8A13 GLN 43 HG3 -1.21 -0.04 -0.02 -0.04 2.39 1.09 1xs8A13 GLN 43 HE21 -0.28 0.01 -0.02 -0.04 6.97 6.63 1xs8A13 GLN 43 HE22 -0.25 -0.02 -0.03 -0.04 7.69 7.35 1xs8A13 HIS 44 H -0.15 0.50 -0.25 -0.55 8.41 7.96 1xs8A13 HIS 44 HA -0.20 0.00 0.48 -0.75 4.63 4.15 1xs8A13 HIS 44 HB2 -0.12 0.01 0.14 -0.04 3.26 3.26 1xs8A13 HIS 44 HB3 -0.12 0.12 0.19 -0.04 3.20 3.35 1xs8A13 HIS 44 HD2 -0.07 0.03 -0.11 -0.04 6.97 6.77 1xs8A13 HIS 44 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.64 1xs8A13 LYS 45 H -0.23 0.58 -0.19 -0.55 8.42 8.03 1xs8A13 LYS 45 HA -0.26 0.01 0.46 -0.75 4.32 3.79 1xs8A13 LYS 45 HB2 -0.10 0.07 0.15 -0.04 1.87 1.95 1xs8A13 LYS 45 HB3 -0.36 0.11 0.22 -0.04 1.79 1.72 1xs8A13 LYS 45 HG2 -0.05 0.00 -0.01 -0.04 1.46 1.37 1xs8A13 LYS 45 HG3 -0.19 -0.04 -0.16 -0.04 1.46 1.02 1xs8A13 LYS 45 HD2 -0.13 -0.05 0.11 -0.04 1.69 1.57 1xs8A13 LYS 45 HD3 -0.03 0.02 0.03 -0.04 1.68 1.65 1xs8A13 LYS 45 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 1xs8A13 LYS 45 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1xs8A13 GLN 46 H -0.86 0.74 -0.03 -0.55 8.47 7.78 1xs8A13 GLN 46 HA -0.56 0.01 0.41 -0.75 4.36 3.47 1xs8A13 GLN 46 HB2 -1.61 0.03 0.08 -0.04 2.15 0.61 1xs8A13 GLN 46 HB3 -0.82 0.10 0.14 -0.04 2.02 1.39 1xs8A13 GLN 46 HG2 -0.43 -0.02 -0.04 -0.04 2.40 1.87 1xs8A13 GLN 46 HG3 -0.36 -0.02 -0.20 -0.04 2.39 1.77 1xs8A13 GLN 46 HE21 -0.09 0.01 -0.08 -0.04 6.97 6.77 1xs8A13 GLN 46 HE22 -0.16 -0.01 -0.08 -0.04 7.69 7.40 1xs8A13 THR 47 H -0.43 0.61 -0.21 -0.55 8.28 7.70 1xs8A13 THR 47 HA -0.24 -0.02 0.40 -0.75 4.39 3.77 1xs8A13 THR 47 HB -0.31 0.16 0.15 -0.04 4.32 4.28 1xs8A13 THR 47 HG23 -0.16 -0.02 -0.02 -0.04 1.22 0.97 1xs8A13 MET 48 H -0.36 0.47 -0.34 -0.55 8.47 7.69 1xs8A13 MET 48 HA -0.21 0.02 0.43 -0.75 4.52 4.00 1xs8A13 MET 48 HB2 -0.36 0.07 0.16 -0.04 2.15 1.98 1xs8A13 MET 48 HB3 -0.23 0.18 0.19 -0.04 2.03 2.12 1xs8A13 MET 48 HG2 -0.13 -0.01 0.01 -0.04 2.63 2.47 1xs8A13 MET 48 HG3 -0.12 -0.04 -0.10 -0.04 2.56 2.26 1xs8A13 MET 48 HE3 -0.06 -0.00 -0.00 -0.04 2.10 2.00 1xs8A13 LEU 49 H -0.23 0.47 -0.15 -0.55 8.37 7.92 1xs8A13 LEU 49 HA -0.11 0.04 0.51 -0.75 4.35 4.03 1xs8A13 LEU 49 HB2 -0.19 0.14 0.18 -0.04 1.64 1.73 1xs8A13 LEU 49 HB3 -0.11 -0.06 -0.00 -0.04 1.64 1.43 1xs8A13 LEU 49 HG -0.07 -0.03 0.04 -0.04 1.64 1.55 1xs8A13 LEU 49 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.77 1xs8A13 LEU 49 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1xs8A13 ILE 50 H -0.19 0.53 -0.21 -0.55 8.25 7.82 1xs8A13 ILE 50 HA -0.15 -0.04 0.52 -0.75 4.18 3.75 1xs8A13 ILE 50 HB -0.17 0.21 0.19 -0.04 1.89 2.08 1xs8A13 ILE 50 HG12 -0.17 -0.09 -0.03 -0.04 1.49 1.16 1xs8A13 ILE 50 HG13 -0.21 0.37 0.02 -0.04 1.21 1.35 1xs8A13 ILE 50 HG23 -0.14 -0.01 0.00 -0.04 0.93 0.74 1xs8A13 ILE 50 HD13 -0.18 -0.03 -0.07 -0.04 0.88 0.56 1xs8A13 ASN 51 H -0.14 0.48 -0.20 -0.55 8.53 8.12 1xs8A13 ASN 51 HA -0.09 0.03 0.49 -0.75 4.76 4.43 1xs8A13 ASN 51 HB2 -0.11 0.15 0.18 -0.04 2.88 3.05 1xs8A13 ASN 51 HB3 -0.08 -0.05 0.06 -0.04 2.79 2.68 1xs8A13 ASN 51 HD21 -0.12 -0.07 -0.07 -0.04 7.03 6.73 1xs8A13 ASN 51 HD22 -0.13 -0.03 -0.01 -0.04 7.74 7.53 1xs8A13 GLU 52 H -0.10 0.33 -0.24 -0.55 8.60 8.04 1xs8A13 GLU 52 HA -0.06 0.04 0.44 -0.75 4.29 3.96 1xs8A13 GLU 52 HB2 -0.07 0.05 0.13 -0.04 2.09 2.16 1xs8A13 GLU 52 HB3 -0.08 0.02 0.24 -0.04 1.99 2.13 1xs8A13 GLU 52 HG2 -0.05 0.02 -0.20 -0.04 2.34 2.07 1xs8A13 GLU 52 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 1xs8A13 LYS 53 H -0.09 0.62 0.03 -0.55 8.42 8.43 1xs8A13 LYS 53 HA -0.05 0.11 0.46 -0.75 4.32 4.08 1xs8A13 LYS 53 HB2 -0.09 0.02 0.01 -0.04 1.87 1.76 1xs8A13 LYS 53 HB3 -0.06 -0.05 0.04 -0.04 1.79 1.69 1xs8A13 LYS 53 HG2 -0.05 0.00 -0.06 -0.04 1.46 1.32 1xs8A13 LYS 53 HG3 -0.06 0.06 0.07 -0.04 1.46 1.49 1xs8A13 LYS 53 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1xs8A13 LYS 53 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1xs8A13 LYS 53 HE2 -0.06 0.00 -0.04 -0.04 2.99 2.85 1xs8A13 LYS 53 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.80 1xs8A13 LYS 54 H -0.10 0.19 -0.44 -0.55 8.42 7.52 1xs8A13 LYS 54 HA -0.10 0.15 0.38 -0.75 4.32 3.99 1xs8A13 LYS 54 HB2 -0.06 0.12 0.02 -0.04 1.87 1.91 1xs8A13 LYS 54 HB3 -0.06 -0.10 0.10 -0.04 1.79 1.68 1xs8A13 LYS 54 HG2 -0.06 0.01 -0.01 -0.04 1.46 1.36 1xs8A13 LYS 54 HG3 -0.06 0.14 -0.38 -0.04 1.46 1.13 1xs8A13 LYS 54 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1xs8A13 LYS 54 HD3 -0.04 -0.09 -0.01 -0.04 1.68 1.50 1xs8A13 LYS 54 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.91 1xs8A13 LYS 54 HE3 -0.04 0.11 0.01 -0.04 2.99 3.03 1xs8A13 LEU 55 H -0.17 0.25 0.15 -0.55 8.37 8.04 1xs8A13 LEU 55 HA -0.26 0.22 0.96 -0.75 4.35 4.52 1xs8A13 LEU 55 HB2 -1.40 -0.06 -0.00 -0.04 1.64 0.14 1xs8A13 LEU 55 HB3 -0.42 0.11 -0.20 -0.04 1.64 1.09 1xs8A13 LEU 55 HG -0.24 0.01 0.04 -0.04 1.64 1.41 1xs8A13 LEU 55 HD13 -0.28 -0.02 -0.29 -0.04 0.93 0.30 1xs8A13 LEU 55 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.58 1xs8A13 ASN 56 H -0.25 0.18 0.18 -0.55 8.53 8.09 1xs8A13 ASN 56 HA -0.10 0.26 0.99 -0.75 4.76 5.14 1xs8A13 ASN 56 HB2 -0.02 0.02 0.12 -0.04 2.88 2.96 1xs8A13 ASN 56 HB3 -0.02 -0.14 0.06 -0.04 2.79 2.64 1xs8A13 ASN 56 HD21 -0.04 0.07 -0.06 -0.04 7.03 6.96 1xs8A13 ASN 56 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.63 1xs8A13 MET 57 H -0.04 0.27 0.12 -0.55 8.47 8.27 1xs8A13 MET 57 HA 0.07 0.10 0.49 -0.75 4.52 4.43 1xs8A13 MET 57 HB2 -0.02 0.03 0.04 -0.04 2.15 2.17 1xs8A13 MET 57 HB3 0.02 0.03 0.09 -0.04 2.03 2.12 1xs8A13 MET 57 HG2 -0.06 0.02 -0.05 -0.04 2.63 2.49 1xs8A13 MET 57 HG3 -0.04 0.04 -0.03 -0.04 2.56 2.49 1xs8A13 MET 57 HE3 -0.07 0.01 -0.09 -0.04 2.10 1.92 1xs8A13 MET 58 H 0.02 0.01 -0.50 -0.55 8.47 7.45 1xs8A13 MET 58 HA 0.02 0.16 0.50 -0.75 4.52 4.45 1xs8A13 MET 58 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.10 1xs8A13 MET 58 HB3 0.02 0.04 0.08 -0.04 2.03 2.13 1xs8A13 MET 58 HG2 0.01 0.05 -0.01 -0.04 2.63 2.64 1xs8A13 MET 58 HG3 -0.00 -0.10 -0.01 -0.04 2.56 2.41 1xs8A13 MET 58 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1xs8A13 ASN 59 H 0.08 0.16 -0.38 -0.55 8.53 7.84 1xs8A13 ASN 59 HA 0.03 0.24 0.92 -0.75 4.76 5.19 1xs8A13 ASN 59 HB2 0.14 0.01 0.11 -0.04 2.88 3.09 1xs8A13 ASN 59 HB3 0.01 -0.06 0.10 -0.04 2.79 2.80 1xs8A13 ASN 59 HD21 0.13 -0.00 0.05 -0.04 7.03 7.17 1xs8A13 ASN 59 HD22 0.05 0.06 0.01 -0.04 7.74 7.83 1xs8A13 ALA 60 H 0.00 0.25 0.15 -0.55 8.40 8.26 1xs8A13 ALA 60 HA 0.01 0.10 0.35 -0.75 4.34 4.04 1xs8A13 ALA 60 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1xs8A13 GLU 61 H -0.08 0.07 -0.28 -0.55 8.60 7.76 1xs8A13 GLU 61 HA -0.14 0.13 0.35 -0.75 4.29 3.88 1xs8A13 GLU 61 HB2 -0.89 -0.00 0.04 -0.04 2.09 1.19 1xs8A13 GLU 61 HB3 -0.43 0.09 0.03 -0.04 1.99 1.63 1xs8A13 GLU 61 HG2 -0.12 0.08 0.05 -0.04 2.34 2.31 1xs8A13 GLU 61 HG3 -0.10 -0.17 0.06 -0.04 2.34 2.08 1xs8A13 HIS 62 H -0.13 0.26 -0.22 -0.55 8.41 7.77 1xs8A13 HIS 62 HA -0.02 0.13 0.45 -0.75 4.63 4.44 1xs8A13 HIS 62 HB2 -0.02 0.12 -0.02 -0.04 3.26 3.30 1xs8A13 HIS 62 HB3 -0.04 -0.01 -0.04 -0.04 3.20 3.07 1xs8A13 HIS 62 HD2 -0.03 0.12 0.15 -0.04 6.97 7.17 1xs8A13 HIS 62 HE1 -0.07 0.09 -0.05 -0.04 7.75 7.67 1xs8A13 ARG 63 H 0.05 0.34 -0.14 -0.55 8.46 8.15 1xs8A13 ARG 63 HA 0.06 0.06 0.53 -0.75 4.34 4.24 1xs8A13 ARG 63 HB2 0.05 0.19 0.02 -0.04 1.90 2.11 1xs8A13 ARG 63 HB3 0.03 -0.00 0.10 -0.04 1.80 1.89 1xs8A13 ARG 63 HG2 0.06 -0.02 0.04 -0.04 1.67 1.71 1xs8A13 ARG 63 HG3 0.05 0.02 -0.04 -0.04 1.67 1.66 1xs8A13 ARG 63 HD2 0.04 0.01 -0.14 -0.04 3.22 3.09 1xs8A13 ARG 63 HD3 0.05 -0.04 -0.51 -0.04 3.22 2.68 1xs8A13 LYS 64 H 0.03 0.61 -0.14 -0.55 8.42 8.36 1xs8A13 LYS 64 HA 0.06 0.05 0.56 -0.75 4.32 4.23 1xs8A13 LYS 64 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 1xs8A13 LYS 64 HB3 0.03 -0.00 0.08 -0.04 1.79 1.85 1xs8A13 LYS 64 HG2 0.01 0.32 0.15 -0.04 1.46 1.90 1xs8A13 LYS 64 HG3 0.07 0.01 -0.12 -0.04 1.46 1.38 1xs8A13 LYS 64 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1xs8A13 LYS 64 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1xs8A13 LYS 64 HE2 0.04 0.17 -0.13 -0.04 2.99 3.03 1xs8A13 LYS 64 HE3 -0.01 -0.11 -0.05 -0.04 2.99 2.78 1xs8A13 LEU 65 H 0.06 0.24 -0.31 -0.55 8.37 7.81 1xs8A13 LEU 65 HA 0.19 0.04 0.46 -0.75 4.35 4.28 1xs8A13 LEU 65 HB2 0.02 0.12 0.13 -0.04 1.64 1.87 1xs8A13 LEU 65 HB3 0.10 0.09 0.23 -0.04 1.64 2.02 1xs8A13 LEU 65 HG 0.11 -0.02 -0.31 -0.04 1.64 1.38 1xs8A13 LEU 65 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1xs8A13 LEU 65 HD23 0.07 0.00 -0.06 -0.04 0.89 0.86 1xs8A13 LEU 66 H 0.09 0.71 -0.09 -0.55 8.37 8.54 1xs8A13 LEU 66 HA 0.17 0.00 0.36 -0.75 4.35 4.13 1xs8A13 LEU 66 HB2 0.04 0.04 0.10 -0.04 1.64 1.77 1xs8A13 LEU 66 HB3 0.08 0.10 0.10 -0.04 1.64 1.88 1xs8A13 LEU 66 HG 0.09 -0.05 0.03 -0.04 1.64 1.66 1xs8A13 LEU 66 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 1xs8A13 LEU 66 HD23 0.12 -0.00 -0.23 -0.04 0.89 0.74 1xs8A13 GLU 67 H 0.10 0.43 -0.35 -0.55 8.60 8.24 1xs8A13 GLU 67 HA 0.10 -0.03 0.38 -0.75 4.29 3.99 1xs8A13 GLU 67 HB2 0.07 0.10 0.16 -0.04 2.09 2.38 1xs8A13 GLU 67 HB3 0.07 0.16 0.23 -0.04 1.99 2.41 1xs8A13 GLU 67 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.30 1xs8A13 GLU 67 HG3 0.03 0.01 -0.21 -0.04 2.34 2.12 1xs8A13 GLN 68 H 0.10 0.75 -0.13 -0.55 8.47 8.64 1xs8A13 GLN 68 HA 0.04 -0.02 0.33 -0.75 4.36 3.96 1xs8A13 GLN 68 HB2 0.15 0.10 0.20 -0.04 2.15 2.56 1xs8A13 GLN 68 HB3 0.06 -0.05 -0.03 -0.04 2.02 1.96 1xs8A13 GLN 68 HG2 0.03 -0.07 -0.07 -0.04 2.40 2.24 1xs8A13 GLN 68 HG3 0.08 0.24 0.08 -0.04 2.39 2.75 1xs8A13 GLN 68 HE21 -0.03 0.00 -0.35 -0.04 6.97 6.55 1xs8A13 GLN 68 HE22 -0.11 -0.00 -0.04 -0.04 7.69 7.50 1xs8A13 GLU 69 H 0.18 0.69 -0.02 -0.55 8.60 8.90 1xs8A13 GLU 69 HA 0.07 0.00 0.25 -0.75 4.29 3.86 1xs8A13 GLU 69 HB2 0.42 0.06 0.10 -0.04 2.09 2.63 1xs8A13 GLU 69 HB3 0.59 -0.03 -0.01 -0.04 1.99 2.50 1xs8A13 GLU 69 HG2 0.24 0.02 0.06 -0.04 2.34 2.61 1xs8A13 GLU 69 HG3 0.28 -0.02 -0.03 -0.04 2.34 2.53 1xs8A13 MET 70 H 0.27 0.71 -0.14 -0.55 8.47 8.77 1xs8A13 MET 70 HA 0.16 -0.00 0.35 -0.75 4.52 4.27 1xs8A13 MET 70 HB2 0.44 -0.02 0.10 -0.04 2.15 2.64 1xs8A13 MET 70 HB3 0.24 0.07 0.16 -0.04 2.03 2.46 1xs8A13 MET 70 HG2 0.32 -0.01 -0.26 -0.04 2.63 2.65 1xs8A13 MET 70 HG3 0.43 -0.04 -0.02 -0.04 2.56 2.89 1xs8A13 MET 70 HE3 0.20 0.01 -0.05 -0.04 2.10 2.22 1xs8A13 VAL 71 H 0.12 0.53 0.00 -0.55 8.24 8.34 1xs8A13 VAL 71 HA 0.35 0.03 0.34 -0.75 4.13 4.09 1xs8A13 VAL 71 HB 0.01 0.13 0.10 -0.04 2.12 2.32 1xs8A13 VAL 71 HG13 -0.29 -0.02 -0.02 -0.04 0.97 0.61 1xs8A13 VAL 71 HG23 0.04 0.00 0.06 -0.04 0.95 1.02 1xs8A13 SER 72 H 0.02 0.42 -0.45 -0.55 8.46 7.90 1xs8A13 SER 72 HA 0.03 -0.12 0.64 -0.75 4.49 4.29 1xs8A13 SER 72 HB2 0.01 0.13 0.13 -0.04 3.95 4.18 1xs8A13 SER 72 HB3 -0.03 0.07 0.17 -0.04 3.93 4.10 1xs8A13 PHE 73 H -0.21 0.78 0.12 -0.55 8.34 8.48 1xs8A13 PHE 73 HA -0.25 0.03 0.32 -0.75 4.62 3.96 1xs8A13 PHE 73 HB2 -1.05 -0.01 0.16 -0.04 3.15 2.20 1xs8A13 PHE 73 HB3 -1.52 0.04 0.12 -0.04 3.06 1.66 1xs8A13 PHE 73 HD2 -0.45 -0.00 -0.06 -0.04 7.28 6.74 1xs8A13 PHE 73 HE2 -0.15 -0.01 0.01 -0.04 7.38 7.18 1xs8A13 PHE 73 HZ -0.12 -0.02 -0.01 -0.04 7.32 7.12 1xs8A13 LEU 74 H -0.09 0.30 -0.44 -0.55 8.37 7.59 1xs8A13 LEU 74 HA -0.19 0.06 0.57 -0.75 4.35 4.04 1xs8A13 LEU 74 HB2 0.14 0.06 0.03 -0.04 1.64 1.84 1xs8A13 LEU 74 HB3 -0.12 -0.08 0.00 -0.04 1.64 1.40 1xs8A13 LEU 74 HG -0.19 0.12 0.01 -0.04 1.64 1.55 1xs8A13 LEU 74 HD13 0.42 -0.04 -0.08 -0.04 0.93 1.19 1xs8A13 LEU 74 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.81 1xs8A13 PHE 75 H 0.16 0.18 -0.22 -0.55 8.34 7.91 1xs8A13 PHE 75 HA -0.00 0.14 0.95 -0.75 4.62 4.96 1xs8A13 PHE 75 HB2 -0.01 0.23 0.13 -0.04 3.15 3.46 1xs8A13 PHE 75 HB3 -0.01 0.00 -0.08 -0.04 3.06 2.93 1xs8A13 PHE 75 HD2 0.01 0.03 0.01 -0.04 7.28 7.29 1xs8A13 PHE 75 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1xs8A13 PHE 75 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.17 1xs8A13 GLU 76 H 0.10 0.17 0.26 -0.55 8.60 8.59 1xs8A13 GLU 76 HA 0.02 -0.13 0.51 -0.75 4.29 3.93 1xs8A13 GLU 76 HB2 -0.00 0.23 -0.07 -0.04 2.09 2.20 1xs8A13 GLU 76 HB3 0.00 -0.07 0.11 -0.04 1.99 1.99 1xs8A13 GLU 76 HG2 -0.06 0.21 -0.06 -0.04 2.34 2.40 1xs8A13 GLU 76 HG3 -0.05 -0.03 -0.05 -0.04 2.34 2.18 1xs8A13 GLY 77 H 0.02 -0.06 0.16 -0.55 8.43 7.99 1xs8A13 GLY 77 HA2 0.01 0.02 0.28 -0.51 4.01 3.80 1xs8A13 GLY 77 HA3 0.02 0.27 0.94 -0.51 4.01 4.73 1xs8A13 LYS 78 H -0.02 -0.05 0.14 -0.55 8.42 7.94 1xs8A13 LYS 78 HA -0.07 0.14 0.51 -0.75 4.32 4.14 1xs8A13 LYS 78 HB2 -0.06 0.19 0.06 -0.04 1.87 2.01 1xs8A13 LYS 78 HB3 -0.08 -0.22 0.16 -0.04 1.79 1.61 1xs8A13 LYS 78 HG2 -0.06 0.05 -0.11 -0.04 1.46 1.30 1xs8A13 LYS 78 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.28 1xs8A13 LYS 78 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1xs8A13 LYS 78 HD3 -0.01 0.05 0.06 -0.04 1.68 1.74 1xs8A13 LYS 78 HE2 -0.05 -0.13 0.03 -0.04 2.99 2.80 1xs8A13 LYS 78 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.87 1xs8A13 ASP 79 H -0.10 0.08 0.15 -0.55 8.40 7.98 1xs8A13 ASP 79 HA -0.19 0.23 0.77 -0.75 4.63 4.69 1xs8A13 ASP 79 HB2 -0.09 -0.05 0.07 -0.04 2.71 2.60 1xs8A13 ASP 79 HB3 -0.10 0.02 0.06 -0.04 2.70 2.63 1xs8A13 VAL 80 H -0.13 -0.04 0.02 -0.55 8.24 7.54 1xs8A13 VAL 80 HA -0.15 0.11 0.71 -0.75 4.13 4.05 1xs8A13 VAL 80 HB -0.05 -0.03 0.08 -0.04 2.12 2.08 1xs8A13 VAL 80 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.82 1xs8A13 VAL 80 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.86 1xs8A13 HIS 81 H -0.10 0.16 0.13 -0.55 8.41 8.05 1xs8A13 HIS 81 HA -0.03 0.09 0.29 -0.75 4.63 4.22 1xs8A13 HIS 81 HB2 -0.04 -0.03 0.13 -0.04 3.26 3.28 1xs8A13 HIS 81 HB3 -0.04 0.00 -0.07 -0.04 3.20 3.05 1xs8A13 HIS 81 HD2 -0.02 0.00 -0.08 -0.04 6.97 6.82 1xs8A13 HIS 81 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.72 1xs8A13 ILE 82 H 0.03 0.21 0.08 -0.55 8.25 8.02 1xs8A13 ILE 82 HA -0.15 0.14 0.83 -0.75 4.18 4.25 1xs8A13 ILE 82 HB -0.01 0.02 0.19 -0.04 1.89 2.05 1xs8A13 ILE 82 HG12 -0.01 0.01 -0.17 -0.04 1.49 1.28 1xs8A13 ILE 82 HG13 -0.01 0.07 -0.02 -0.04 1.21 1.21 1xs8A13 ILE 82 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.74 1xs8A13 ILE 82 HD13 0.03 0.02 -0.16 -0.04 0.88 0.73 1xs8A13 GLU 83 H -0.17 0.17 -0.06 -0.55 8.60 8.00 1xs8A13 GLU 83 HA -0.08 0.16 0.58 -0.75 4.29 4.19 1xs8A13 GLU 83 HB2 -0.04 0.02 -0.02 -0.04 2.09 2.00 1xs8A13 GLU 83 HB3 -0.03 0.09 -0.14 -0.04 1.99 1.88 1xs8A13 GLU 83 HG2 -0.02 -0.08 -0.27 -0.04 2.34 1.94 1xs8A13 GLU 83 HG3 -0.05 0.03 -0.07 -0.04 2.34 2.19 1xs8A13 GLY 84 H -0.12 0.14 0.12 -0.55 8.43 8.01 1xs8A13 GLY 84 HA2 -0.07 0.19 0.81 -0.51 4.01 4.43 1xs8A13 GLY 84 HA3 -0.05 0.06 0.30 -0.51 4.01 3.82 1xs8A13 TYR 85 H 0.09 0.21 0.01 -0.55 8.29 8.05 1xs8A13 TYR 85 HA 0.01 0.13 0.63 -0.75 4.56 4.59 1xs8A13 TYR 85 HB2 0.01 0.01 0.17 -0.04 3.06 3.20 1xs8A13 TYR 85 HB3 -0.00 0.03 0.04 -0.04 2.98 3.00 1xs8A13 TYR 85 HD2 0.02 0.03 -0.03 -0.04 7.15 7.12 1xs8A13 TYR 85 HE2 0.04 0.02 -0.06 -0.04 6.85 6.81 1xs8A13 THR 86 H 0.04 0.38 0.09 -0.55 8.28 8.24 1xs8A13 THR 86 HA 0.04 0.11 0.52 -0.75 4.39 4.30 1xs8A13 THR 86 HB 0.03 -0.06 0.10 -0.04 4.32 4.34 1xs8A13 THR 86 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 1xs8A13 PRO 87 HA 0.01 0.09 0.54 -0.51 4.44 4.57 1xs8A13 PRO 87 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.22 1xs8A13 PRO 87 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1xs8A13 PRO 87 HG2 0.01 0.01 0.06 -0.04 2.03 2.08 1xs8A13 PRO 87 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 1xs8A13 PRO 87 HD2 0.02 0.08 0.27 -0.04 3.68 4.02 1xs8A13 PRO 87 HD3 0.04 0.44 0.42 -0.04 3.65 4.51 1xs8A13 GLU 88 H 0.02 0.25 -0.02 -0.55 8.60 8.31 1xs8A13 GLU 88 HA 0.01 0.11 0.74 -0.75 4.29 4.40 1xs8A13 GLU 88 HB2 0.01 0.02 -0.02 -0.04 2.09 2.06 1xs8A13 GLU 88 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1xs8A13 GLU 88 HG2 0.00 0.08 -0.11 -0.04 2.34 2.27 1xs8A13 GLU 88 HG3 0.00 -0.10 -0.47 -0.04 2.34 1.73 1xs8A13 ASP 89 H 0.01 0.10 0.06 -0.55 8.40 8.02 1xs8A13 ASP 89 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 1xs8A13 ASP 89 HB2 0.01 -0.04 -0.09 -0.04 2.71 2.54 1xs8A13 ASP 89 HB3 0.01 0.19 0.07 -0.04 2.70 2.93 1xs8A13 LYS 90 H 0.01 0.04 0.06 -0.55 8.42 7.97 1xs8A13 LYS 90 HA 0.01 0.11 0.53 -0.75 4.32 4.22 1xs8A13 LYS 90 HB2 0.01 -0.02 0.07 -0.04 1.87 1.90 1xs8A13 LYS 90 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 1xs8A13 LYS 90 HG2 0.01 0.07 -0.05 -0.04 1.46 1.45 1xs8A13 LYS 90 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 1xs8A13 LYS 90 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1xs8A13 LYS 90 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1xs8A13 LYS 90 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xs8A13 LYS 90 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1xs8A13 LYS 91 H 0.02 0.15 0.08 -0.55 8.42 8.12 1xs8A13 LYS 91 HA 0.01 0.20 0.36 -0.75 4.32 4.14 1xs8A13 LYS 91 HB2 0.01 -0.01 0.10 -0.04 1.87 1.94 1xs8A13 LYS 91 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1xs8A13 LYS 91 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 1xs8A13 LYS 91 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1xs8A13 LYS 91 HD2 0.01 0.05 -0.40 -0.04 1.69 1.31 1xs8A13 LYS 91 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 1xs8A13 LYS 91 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.91 1xs8A13 LYS 91 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90