============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 11 1.040 9.608 6.186 5.870 -99.200 -91.000 TRP6 11 1.020 9.558 7.543 3.940 -99.200 -91.000 TRP 17 1.040 7.719 -3.559 -4.601 -99.200 -91.000 TRP6 17 1.020 5.487 -3.663 -3.844 -99.200 -91.000 HIS 20 0.900 12.066 0.349 -9.971 -99.200 -91.000 HIS 28 0.900 4.172 10.664 -4.940 -99.200 -91.000 TRP 32 1.040 10.833 15.825 -3.296 -99.200 -91.000 TRP6 32 1.020 12.012 17.841 -3.638 -99.200 -91.000 PHE 38 1.000 0.207 11.689 9.037 -99.200 -91.000 HIS 60 0.900 -9.069 -9.051 -16.454 -99.200 -91.000 PHE 76 1.000 -20.001 6.655 6.805 -99.200 -91.000 PHE 85 1.000 -4.203 -3.829 -0.758 -99.200 -91.000 PHE 93 1.000 -1.792 -10.297 -6.281 -99.200 -91.000 PHE 101 1.000 -3.134 -2.610 5.072 -99.200 -91.000 PHE 104 1.000 -9.383 4.285 13.405 -99.200 -91.000 PHE 107 1.000 -10.325 7.067 7.899 -99.200 -91.000 PHE 112 1.000 2.902 3.660 5.741 -99.200 -91.000 PHE 136 1.000 9.257 -5.302 0.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d86A13 GLY 1 HA2 0.01 -0.03 0.13 -0.51 4.01 3.62 2d86A13 GLY 1 HA3 0.01 -0.08 0.21 -0.51 4.01 3.64 2d86A13 SER 2 H 0.01 0.12 0.07 -0.55 8.46 8.11 2d86A13 SER 2 HA 0.01 0.11 0.80 -0.75 4.49 4.66 2d86A13 SER 2 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2d86A13 SER 2 HB3 0.01 -0.05 -0.00 -0.04 3.93 3.84 2d86A13 SER 3 H 0.01 0.14 0.14 -0.55 8.46 8.20 2d86A13 SER 3 HA 0.02 0.16 0.48 -0.75 4.49 4.39 2d86A13 SER 3 HB2 0.01 -0.02 0.10 -0.04 3.95 4.01 2d86A13 SER 3 HB3 0.02 -0.03 -0.17 -0.04 3.93 3.70 2d86A13 GLY 4 H 0.01 0.04 -0.02 -0.55 8.43 7.91 2d86A13 GLY 4 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 2d86A13 GLY 4 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 2d86A13 SER 5 H 0.01 0.56 0.18 -0.55 8.46 8.66 2d86A13 SER 5 HA 0.00 0.14 0.82 -0.75 4.49 4.70 2d86A13 SER 5 HB2 0.00 -0.02 -0.11 -0.04 3.95 3.78 2d86A13 SER 5 HB3 0.00 -0.00 0.15 -0.04 3.93 4.04 2d86A13 SER 6 H 0.01 0.22 -0.03 -0.55 8.46 8.12 2d86A13 SER 6 HA 0.01 0.15 0.93 -0.75 4.49 4.82 2d86A13 SER 6 HB2 0.02 -0.03 -0.13 -0.04 3.95 3.77 2d86A13 SER 6 HB3 0.02 0.03 0.03 -0.04 3.93 3.96 2d86A13 GLY 7 H -0.00 0.12 0.02 -0.55 8.43 8.03 2d86A13 GLY 7 HA2 -0.01 0.23 0.93 -0.51 4.01 4.66 2d86A13 GLY 7 HA3 -0.02 0.03 0.28 -0.51 4.01 3.80 2d86A13 MET 8 H -0.03 0.18 0.14 -0.55 8.47 8.21 2d86A13 MET 8 HA -0.08 0.17 0.97 -0.75 4.52 4.82 2d86A13 MET 8 HB2 -0.08 0.03 -0.09 -0.04 2.15 1.98 2d86A13 MET 8 HB3 -0.08 0.01 0.10 -0.04 2.03 2.01 2d86A13 MET 8 HG2 -0.15 0.00 -0.05 -0.04 2.63 2.39 2d86A13 MET 8 HG3 -0.22 0.02 -0.04 -0.04 2.56 2.29 2d86A13 MET 8 HE3 -0.10 0.00 -0.04 -0.04 2.10 1.93 2d86A13 GLU 9 H -0.11 0.16 0.13 -0.55 8.60 8.24 2d86A13 GLU 9 HA 0.02 0.19 0.48 -0.75 4.29 4.22 2d86A13 GLU 9 HB2 -0.06 0.02 0.17 -0.04 2.09 2.19 2d86A13 GLU 9 HB3 0.26 -0.18 0.13 -0.04 1.99 2.16 2d86A13 GLU 9 HG2 0.30 0.03 0.07 -0.04 2.34 2.69 2d86A13 GLU 9 HG3 0.20 0.03 0.09 -0.04 2.34 2.62 2d86A13 PRO 10 HA -0.03 0.18 0.43 -0.51 4.44 4.52 2d86A13 PRO 10 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 2d86A13 PRO 10 HB3 0.03 0.12 0.12 -0.04 2.02 2.25 2d86A13 PRO 10 HG2 0.12 -0.04 0.06 -0.04 2.03 2.13 2d86A13 PRO 10 HG3 0.05 0.11 0.10 -0.04 2.03 2.25 2d86A13 PRO 10 HD2 0.15 0.03 0.26 -0.04 3.68 4.08 2d86A13 PRO 10 HD3 0.05 0.25 0.23 -0.04 3.65 4.14 2d86A13 TRP 11 H 0.19 0.06 -0.32 -0.55 7.97 7.35 2d86A13 TRP 11 HA 0.09 0.17 0.52 -0.75 4.62 4.65 2d86A13 TRP 11 HB2 0.31 0.06 -0.02 -0.04 3.23 3.53 2d86A13 TRP 11 HB3 0.16 -0.02 0.03 -0.04 3.23 3.35 2d86A13 TRP 11 HD1 0.09 0.00 0.04 -0.04 7.22 7.32 2d86A13 TRP 11 HE1 0.06 0.10 0.05 -0.04 10.20 10.37 2d86A13 TRP 11 HE3 0.16 -0.05 -0.37 -0.04 7.59 7.29 2d86A13 TRP 11 HZ2 0.06 0.33 -0.14 -0.04 7.44 7.66 2d86A13 TRP 11 HZ3 0.11 0.03 -0.18 -0.04 7.13 7.04 2d86A13 TRP 11 HH2 0.08 0.30 -0.28 -0.04 7.19 7.26 2d86A13 LYS 12 H -1.06 0.05 -0.25 -0.55 8.42 6.60 2d86A13 LYS 12 HA -1.82 0.12 0.27 -0.75 4.32 2.13 2d86A13 LYS 12 HB2 -0.49 0.10 0.04 -0.04 1.87 1.47 2d86A13 LYS 12 HB3 -0.60 0.10 -0.00 -0.04 1.79 1.24 2d86A13 LYS 12 HG2 -2.00 -0.02 0.03 -0.04 1.46 -0.57 2d86A13 LYS 12 HG3 -0.68 -0.15 0.13 -0.04 1.46 0.72 2d86A13 LYS 12 HD2 -0.22 -0.07 0.14 -0.04 1.69 1.49 2d86A13 LYS 12 HD3 -0.34 0.10 0.04 -0.04 1.68 1.44 2d86A13 LYS 12 HE2 0.03 0.12 0.06 -0.04 2.99 3.16 2d86A13 LYS 12 HE3 0.10 0.02 0.03 -0.04 2.99 3.10 2d86A13 GLN 13 H -0.26 0.21 -0.33 -0.55 8.47 7.54 2d86A13 GLN 13 HA -0.13 0.10 0.41 -0.75 4.36 3.98 2d86A13 GLN 13 HB2 -0.16 0.05 -0.03 -0.04 2.15 1.96 2d86A13 GLN 13 HB3 -0.15 0.02 0.02 -0.04 2.02 1.87 2d86A13 GLN 13 HG2 -0.11 -0.08 -0.04 -0.04 2.40 2.12 2d86A13 GLN 13 HG3 -0.16 0.06 -0.08 -0.04 2.39 2.17 2d86A13 GLN 13 HE21 -0.26 0.03 -0.03 -0.04 6.97 6.66 2d86A13 GLN 13 HE22 -0.11 0.01 -0.01 -0.04 7.69 7.54 2d86A13 CYS 14 H -0.01 0.22 -0.32 -0.55 8.50 7.84 2d86A13 CYS 14 HA 0.10 0.05 0.29 -0.75 4.58 4.26 2d86A13 CYS 14 HB2 0.16 0.13 0.15 -0.04 2.97 3.38 2d86A13 CYS 14 HB3 0.28 0.06 0.10 -0.04 2.97 3.37 2d86A13 ALA 15 H 0.16 0.45 -0.55 -0.55 8.40 7.91 2d86A13 ALA 15 HA 0.28 -0.06 0.23 -0.75 4.34 4.03 2d86A13 ALA 15 HB3 0.22 0.05 -0.09 -0.04 1.41 1.55 2d86A13 GLN 16 H 0.08 0.41 -0.29 -0.55 8.47 8.12 2d86A13 GLN 16 HA 0.13 -0.00 0.36 -0.75 4.36 4.09 2d86A13 GLN 16 HB2 0.04 0.11 0.17 -0.04 2.15 2.43 2d86A13 GLN 16 HB3 0.08 -0.02 0.01 -0.04 2.02 2.04 2d86A13 GLN 16 HG2 0.00 0.05 0.10 -0.04 2.40 2.51 2d86A13 GLN 16 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 2d86A13 GLN 16 HE21 0.06 -0.06 -0.11 -0.04 6.97 6.82 2d86A13 GLN 16 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 2d86A13 TRP 17 H 0.22 0.29 -0.07 -0.55 7.97 7.87 2d86A13 TRP 17 HA 0.01 0.03 0.28 -0.75 4.62 4.19 2d86A13 TRP 17 HB2 -0.10 0.03 0.05 -0.04 3.23 3.18 2d86A13 TRP 17 HB3 0.08 0.06 0.04 -0.04 3.23 3.38 2d86A13 TRP 17 HD1 0.01 0.17 -0.13 -0.04 7.22 7.23 2d86A13 TRP 17 HE1 0.12 0.08 -0.14 -0.04 10.20 10.22 2d86A13 TRP 17 HE3 0.17 -0.01 -0.16 -0.04 7.59 7.55 2d86A13 TRP 17 HZ2 0.09 0.03 -0.12 -0.04 7.44 7.40 2d86A13 TRP 17 HZ3 0.09 -0.07 -0.11 -0.04 7.13 7.00 2d86A13 TRP 17 HH2 0.05 -0.03 -0.13 -0.04 7.19 7.05 2d86A13 LEU 18 H 0.28 0.45 -0.52 -0.55 8.37 8.04 2d86A13 LEU 18 HA -0.20 0.02 0.32 -0.75 4.35 3.74 2d86A13 LEU 18 HB2 0.14 0.30 0.12 -0.04 1.64 2.15 2d86A13 LEU 18 HB3 0.03 -0.13 -0.09 -0.04 1.64 1.42 2d86A13 LEU 18 HG 0.37 0.10 -0.08 -0.04 1.64 1.99 2d86A13 LEU 18 HD13 0.25 -0.04 -0.17 -0.04 0.93 0.93 2d86A13 LEU 18 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.89 2d86A13 ILE 19 H 0.07 0.57 0.02 -0.55 8.25 8.35 2d86A13 ILE 19 HA -0.05 0.04 0.45 -0.75 4.18 3.87 2d86A13 ILE 19 HB 0.07 0.09 0.14 -0.04 1.89 2.14 2d86A13 ILE 19 HG12 0.04 -0.05 -0.22 -0.04 1.49 1.22 2d86A13 ILE 19 HG13 0.09 0.28 0.07 -0.04 1.21 1.61 2d86A13 ILE 19 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.60 2d86A13 ILE 19 HD13 0.08 -0.04 -0.07 -0.04 0.88 0.81 2d86A13 HIS 20 H 0.12 0.51 -0.20 -0.55 8.41 8.30 2d86A13 HIS 20 HA -0.06 0.04 0.47 -0.75 4.63 4.33 2d86A13 HIS 20 HB2 -0.08 0.08 0.05 -0.04 3.26 3.27 2d86A13 HIS 20 HB3 -0.06 0.01 -0.02 -0.04 3.20 3.08 2d86A13 HIS 20 HD2 0.00 0.04 -0.09 -0.04 6.97 6.88 2d86A13 HIS 20 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 2d86A13 CYS 21 H -0.26 0.47 -0.24 -0.55 8.50 7.92 2d86A13 CYS 21 HA -0.27 0.07 0.37 -0.75 4.58 3.99 2d86A13 CYS 21 HB2 -0.55 0.02 0.12 -0.04 2.97 2.51 2d86A13 CYS 21 HB3 -0.47 -0.06 0.05 -0.04 2.97 2.46 2d86A13 LYS 22 H -0.12 0.18 -1.01 -0.55 8.42 6.92 2d86A13 LYS 22 HA -0.08 0.03 0.25 -0.75 4.32 3.76 2d86A13 LYS 22 HB2 -0.06 0.23 0.26 -0.04 1.87 2.26 2d86A13 LYS 22 HB3 -0.05 -0.12 0.14 -0.04 1.79 1.72 2d86A13 LYS 22 HG2 -0.07 0.16 -0.46 -0.04 1.46 1.05 2d86A13 LYS 22 HG3 -0.04 -0.02 -0.09 -0.04 1.46 1.27 2d86A13 LYS 22 HD2 -0.05 -0.11 0.01 -0.04 1.69 1.50 2d86A13 LYS 22 HD3 -0.07 0.08 0.01 -0.04 1.68 1.66 2d86A13 LYS 22 HE2 -0.03 0.09 -0.00 -0.04 2.99 3.00 2d86A13 LYS 22 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2d86A13 VAL 23 H -0.10 0.21 0.03 -0.55 8.24 7.83 2d86A13 VAL 23 HA -0.06 0.19 0.82 -0.75 4.13 4.33 2d86A13 VAL 23 HB -0.05 -0.13 -0.06 -0.04 2.12 1.83 2d86A13 VAL 23 HG13 -0.09 0.03 -0.40 -0.04 0.97 0.47 2d86A13 VAL 23 HG23 -0.09 -0.03 -0.11 -0.04 0.95 0.67 2d86A13 LEU 24 H -0.09 0.17 0.04 -0.55 8.37 7.94 2d86A13 LEU 24 HA -0.24 0.19 0.86 -0.75 4.35 4.41 2d86A13 LEU 24 HB2 -0.08 0.00 -0.14 -0.04 1.64 1.39 2d86A13 LEU 24 HB3 -0.36 -0.02 0.01 -0.04 1.64 1.23 2d86A13 LEU 24 HG -0.11 -0.01 -0.47 -0.04 1.64 1.01 2d86A13 LEU 24 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 2d86A13 LEU 24 HD23 -0.67 0.02 0.02 -0.04 0.89 0.22 2d86A13 PRO 25 HA -0.01 0.15 0.45 -0.51 4.44 4.51 2d86A13 PRO 25 HB2 0.10 -0.11 -0.07 -0.04 2.28 2.15 2d86A13 PRO 25 HB3 0.04 0.12 0.07 -0.04 2.02 2.21 2d86A13 PRO 25 HG2 0.30 -0.14 0.08 -0.04 2.03 2.23 2d86A13 PRO 25 HG3 0.19 0.10 0.05 -0.04 2.03 2.33 2d86A13 PRO 25 HD2 -0.71 0.03 0.23 -0.04 3.68 3.19 2d86A13 PRO 25 HD3 -0.15 0.24 0.16 -0.04 3.65 3.86 2d86A13 THR 26 H 0.00 0.20 0.18 -0.55 8.28 8.11 2d86A13 THR 26 HA 0.01 0.13 0.39 -0.75 4.39 4.16 2d86A13 THR 26 HB -0.02 0.04 0.08 -0.04 4.32 4.38 2d86A13 THR 26 HG23 -0.06 0.02 0.07 -0.04 1.22 1.21 2d86A13 ASN 27 H 0.08 -0.00 -0.41 -0.55 8.53 7.64 2d86A13 ASN 27 HA 0.06 0.25 0.81 -0.75 4.76 5.13 2d86A13 ASN 27 HB2 0.09 -0.06 0.02 -0.04 2.88 2.90 2d86A13 ASN 27 HB3 0.15 0.02 0.16 -0.04 2.79 3.09 2d86A13 ASN 27 HD21 0.02 -0.10 -0.12 -0.04 7.03 6.80 2d86A13 ASN 27 HD22 -0.00 0.04 -0.09 -0.04 7.74 7.65 2d86A13 HIS 28 H 0.22 0.48 -0.49 -0.55 8.41 8.06 2d86A13 HIS 28 HA 0.12 0.05 0.30 -0.75 4.63 4.35 2d86A13 HIS 28 HB2 0.09 0.37 0.13 -0.04 3.26 3.81 2d86A13 HIS 28 HB3 0.14 -0.13 -0.05 -0.04 3.20 3.12 2d86A13 HIS 28 HD2 0.11 -0.00 0.03 -0.04 6.97 7.06 2d86A13 HIS 28 HE1 0.02 0.07 0.07 -0.04 7.75 7.86 2d86A13 ARG 29 H -0.87 0.11 0.17 -0.55 8.46 7.32 2d86A13 ARG 29 HA 0.11 0.23 0.65 -0.75 4.34 4.58 2d86A13 ARG 29 HB2 -0.22 0.02 0.05 -0.04 1.90 1.71 2d86A13 ARG 29 HB3 -0.28 0.07 0.10 -0.04 1.80 1.65 2d86A13 ARG 29 HG2 -0.83 -0.12 0.17 -0.04 1.67 0.84 2d86A13 ARG 29 HG3 -0.20 -0.00 -0.08 -0.04 1.67 1.34 2d86A13 ARG 29 HD2 -0.28 0.04 0.04 -0.04 3.22 2.99 2d86A13 ARG 29 HD3 -0.21 0.02 0.02 -0.04 3.22 3.01 2d86A13 VAL 30 H -0.05 0.07 0.01 -0.55 8.24 7.72 2d86A13 VAL 30 HA 0.21 0.00 0.28 -0.75 4.13 3.87 2d86A13 VAL 30 HB 0.44 0.03 -0.04 -0.04 2.12 2.52 2d86A13 VAL 30 HG13 0.20 -0.02 -0.03 -0.04 0.97 1.08 2d86A13 VAL 30 HG23 0.39 0.01 -0.18 -0.04 0.95 1.12 2d86A13 THR 31 H 0.30 -0.02 -0.88 -0.55 8.28 7.13 2d86A13 THR 31 HA 0.16 0.08 0.27 -0.75 4.39 4.14 2d86A13 THR 31 HB 0.01 0.01 -0.04 -0.04 4.32 4.26 2d86A13 THR 31 HG23 0.16 -0.04 -0.18 -0.04 1.22 1.12 2d86A13 TRP 32 H 0.54 0.31 -0.37 -0.55 7.97 7.91 2d86A13 TRP 32 HA 0.04 0.01 0.43 -0.75 4.62 4.35 2d86A13 TRP 32 HB2 0.03 0.16 0.21 -0.04 3.23 3.58 2d86A13 TRP 32 HB3 0.03 -0.14 0.06 -0.04 3.23 3.14 2d86A13 TRP 32 HD1 0.01 0.06 0.26 -0.04 7.22 7.51 2d86A13 TRP 32 HE1 0.00 0.19 0.01 -0.04 10.20 10.37 2d86A13 TRP 32 HE3 0.01 -0.07 0.04 -0.04 7.59 7.53 2d86A13 TRP 32 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 2d86A13 TRP 32 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.10 2d86A13 TRP 32 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 2d86A13 ASP 33 H 0.10 0.14 0.21 -0.55 8.40 8.30 2d86A13 ASP 33 HA 0.13 0.11 0.33 -0.75 4.63 4.44 2d86A13 ASP 33 HB2 0.10 -0.08 0.14 -0.04 2.71 2.83 2d86A13 ASP 33 HB3 0.09 0.02 0.01 -0.04 2.70 2.78 2d86A13 SER 34 H 0.27 -0.06 -0.50 -0.55 8.46 7.62 2d86A13 SER 34 HA 0.12 0.04 0.38 -0.75 4.49 4.27 2d86A13 SER 34 HB2 0.14 -0.03 0.05 -0.04 3.95 4.07 2d86A13 SER 34 HB3 0.14 -0.03 0.00 -0.04 3.93 4.00 2d86A13 ALA 35 H 0.25 0.32 -0.20 -0.55 8.40 8.23 2d86A13 ALA 35 HA 0.02 -0.15 0.30 -0.75 4.34 3.76 2d86A13 ALA 35 HB3 0.23 0.08 -0.01 -0.04 1.41 1.67 2d86A13 GLN 36 H -0.22 0.01 0.21 -0.55 8.47 7.93 2d86A13 GLN 36 HA -0.24 0.27 0.73 -0.75 4.36 4.37 2d86A13 GLN 36 HB2 -0.13 -0.13 0.06 -0.04 2.15 1.91 2d86A13 GLN 36 HB3 -0.13 -0.09 0.15 -0.04 2.02 1.91 2d86A13 GLN 36 HG2 0.09 0.03 0.04 -0.04 2.40 2.52 2d86A13 GLN 36 HG3 0.04 0.39 -0.58 -0.04 2.39 2.19 2d86A13 GLN 36 HE21 0.05 -0.01 0.03 -0.04 6.97 7.00 2d86A13 GLN 36 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 2d86A13 VAL 37 H -0.88 0.25 0.13 -0.55 8.24 7.19 2d86A13 VAL 37 HA -1.11 0.06 0.28 -0.75 4.13 2.61 2d86A13 VAL 37 HB -0.16 0.03 -0.04 -0.04 2.12 1.91 2d86A13 VAL 37 HG13 -0.06 0.01 0.06 -0.04 0.97 0.93 2d86A13 VAL 37 HG23 -0.17 0.02 0.08 -0.04 0.95 0.84 2d86A13 PHE 38 H -0.23 0.09 -0.34 -0.55 8.34 7.31 2d86A13 PHE 38 HA -0.39 0.11 0.36 -0.75 4.62 3.95 2d86A13 PHE 38 HB2 -0.22 0.02 0.09 -0.04 3.15 3.00 2d86A13 PHE 38 HB3 -0.23 -0.04 0.06 -0.04 3.06 2.81 2d86A13 PHE 38 HD2 -0.19 -0.06 -0.04 -0.04 7.28 6.95 2d86A13 PHE 38 HE2 -0.15 0.02 -0.04 -0.04 7.38 7.18 2d86A13 PHE 38 HZ -0.15 0.03 -0.05 -0.04 7.32 7.12 2d86A13 ASP 39 H -0.17 0.13 -0.04 -0.55 8.40 7.77 2d86A13 ASP 39 HA -0.16 0.05 0.40 -0.75 4.63 4.16 2d86A13 ASP 39 HB2 -0.24 0.02 0.25 -0.04 2.71 2.70 2d86A13 ASP 39 HB3 -0.13 -0.00 -0.01 -0.04 2.70 2.52 2d86A13 LEU 40 H -0.37 0.39 -0.18 -0.55 8.37 7.66 2d86A13 LEU 40 HA 0.00 -0.01 0.40 -0.75 4.35 4.00 2d86A13 LEU 40 HB2 0.09 -0.02 0.00 -0.04 1.64 1.67 2d86A13 LEU 40 HB3 -0.24 0.07 -0.02 -0.04 1.64 1.41 2d86A13 LEU 40 HG 0.34 0.01 -0.20 -0.04 1.64 1.75 2d86A13 LEU 40 HD13 0.23 -0.01 -0.01 -0.04 0.93 1.10 2d86A13 LEU 40 HD23 0.61 -0.00 -0.13 -0.04 0.89 1.33 2d86A13 ALA 41 H -0.49 0.39 -0.50 -0.55 8.40 7.25 2d86A13 ALA 41 HA -0.67 0.03 0.60 -0.75 4.34 3.54 2d86A13 ALA 41 HB3 -1.00 -0.02 0.11 -0.04 1.41 0.46 2d86A13 GLN 42 H -0.12 0.53 -0.05 -0.55 8.47 8.28 2d86A13 GLN 42 HA -0.02 0.12 0.66 -0.75 4.36 4.36 2d86A13 GLN 42 HB2 -0.07 0.08 0.20 -0.04 2.15 2.32 2d86A13 GLN 42 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.94 2d86A13 GLN 42 HG2 0.27 0.01 -0.05 -0.04 2.40 2.59 2d86A13 GLN 42 HG3 0.02 0.04 -0.22 -0.04 2.39 2.19 2d86A13 GLN 42 HE21 -0.89 -0.10 -0.15 -0.04 6.97 5.79 2d86A13 GLN 42 HE22 -0.67 0.02 -0.04 -0.04 7.69 6.96 2d86A13 THR 43 H -0.03 0.47 0.07 -0.55 8.28 8.25 2d86A13 THR 43 HA 0.02 0.05 0.37 -0.75 4.39 4.08 2d86A13 THR 43 HB 0.10 0.01 0.14 -0.04 4.32 4.53 2d86A13 THR 43 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 2d86A13 LEU 44 H -0.01 0.10 -0.94 -0.55 8.37 6.97 2d86A13 LEU 44 HA 0.02 -0.03 0.87 -0.75 4.35 4.46 2d86A13 LEU 44 HB2 0.05 0.13 -0.02 -0.04 1.64 1.76 2d86A13 LEU 44 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 2d86A13 LEU 44 HG 0.06 0.04 -0.13 -0.04 1.64 1.57 2d86A13 LEU 44 HD13 0.20 0.00 -0.05 -0.04 0.93 1.04 2d86A13 LEU 44 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.76 2d86A13 ARG 45 H -0.01 0.24 -0.12 -0.55 8.46 8.02 2d86A13 ARG 45 HA 0.06 -0.01 0.24 -0.75 4.34 3.87 2d86A13 ARG 45 HB2 -0.04 0.21 0.29 -0.04 1.90 2.32 2d86A13 ARG 45 HB3 -0.01 -0.01 0.22 -0.04 1.80 1.96 2d86A13 ARG 45 HG2 0.06 -0.10 -0.13 -0.04 1.67 1.46 2d86A13 ARG 45 HG3 -0.12 0.22 0.15 -0.04 1.67 1.88 2d86A13 ARG 45 HD2 -0.14 0.01 0.05 -0.04 3.22 3.10 2d86A13 ARG 45 HD3 -0.07 -0.08 -0.01 -0.04 3.22 3.02 2d86A13 ASP 46 H 0.04 0.22 -0.42 -0.55 8.40 7.70 2d86A13 ASP 46 HA 0.11 -0.01 0.37 -0.75 4.63 4.35 2d86A13 ASP 46 HB2 0.04 -0.10 0.07 -0.04 2.71 2.69 2d86A13 ASP 46 HB3 0.06 0.01 0.01 -0.04 2.70 2.73 2d86A13 GLY 47 H 0.05 0.07 -0.06 -0.55 8.43 7.94 2d86A13 GLY 47 HA2 0.05 -0.01 0.27 -0.51 4.01 3.81 2d86A13 GLY 47 HA3 0.08 0.20 0.81 -0.51 4.01 4.59 2d86A13 VAL 48 H 0.04 0.00 0.09 -0.55 8.24 7.83 2d86A13 VAL 48 HA 0.05 0.22 0.65 -0.75 4.13 4.30 2d86A13 VAL 48 HB 0.03 -0.05 0.11 -0.04 2.12 2.16 2d86A13 VAL 48 HG13 0.03 0.03 0.03 -0.04 0.97 1.03 2d86A13 VAL 48 HG23 0.04 0.00 -0.09 -0.04 0.95 0.87 2d86A13 LEU 49 H 0.03 -0.01 0.12 -0.55 8.37 7.96 2d86A13 LEU 49 HA 0.02 0.23 0.66 -0.75 4.35 4.51 2d86A13 LEU 49 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 2d86A13 LEU 49 HB3 0.01 -0.09 0.12 -0.04 1.64 1.64 2d86A13 LEU 49 HG -0.00 -0.04 -0.18 -0.04 1.64 1.38 2d86A13 LEU 49 HD13 -0.02 0.08 0.09 -0.04 0.93 1.05 2d86A13 LEU 49 HD23 -0.02 0.05 -0.09 -0.04 0.89 0.78 2d86A13 LEU 50 H -0.01 0.06 -0.00 -0.55 8.37 7.87 2d86A13 LEU 50 HA -0.09 0.08 0.27 -0.75 4.35 3.85 2d86A13 LEU 50 HB2 -0.12 -0.05 0.01 -0.04 1.64 1.45 2d86A13 LEU 50 HB3 -0.69 0.08 -0.10 -0.04 1.64 0.89 2d86A13 LEU 50 HG -0.11 -0.06 0.04 -0.04 1.64 1.46 2d86A13 LEU 50 HD13 -0.12 0.03 -0.03 -0.04 0.93 0.76 2d86A13 LEU 50 HD23 -0.41 0.01 -0.04 -0.04 0.89 0.42 2d86A13 CYS 51 H 0.08 0.13 -0.50 -0.55 8.50 7.67 2d86A13 CYS 51 HA 0.35 0.01 0.23 -0.75 4.58 4.41 2d86A13 CYS 51 HB2 0.11 0.10 -0.14 -0.04 2.97 2.99 2d86A13 CYS 51 HB3 0.13 -0.02 -0.17 -0.04 2.97 2.87 2d86A13 GLN 52 H 0.08 0.28 -0.45 -0.55 8.47 7.83 2d86A13 GLN 52 HA 0.07 -0.03 0.38 -0.75 4.36 4.02 2d86A13 GLN 52 HB2 0.03 0.06 0.18 -0.04 2.15 2.37 2d86A13 GLN 52 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2d86A13 GLN 52 HG2 0.05 -0.10 0.08 -0.04 2.40 2.38 2d86A13 GLN 52 HG3 0.04 0.14 0.35 -0.04 2.39 2.88 2d86A13 GLN 52 HE21 0.03 -0.05 0.04 -0.04 6.97 6.95 2d86A13 GLN 52 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 2d86A13 LEU 53 H 0.06 0.36 -0.12 -0.55 8.37 8.12 2d86A13 LEU 53 HA -0.02 0.11 0.26 -0.75 4.35 3.95 2d86A13 LEU 53 HB2 0.03 -0.09 0.03 -0.04 1.64 1.58 2d86A13 LEU 53 HB3 0.16 0.18 0.13 -0.04 1.64 2.07 2d86A13 LEU 53 HG 0.15 0.01 -0.33 -0.04 1.64 1.43 2d86A13 LEU 53 HD13 -0.38 0.01 -0.06 -0.04 0.93 0.47 2d86A13 LEU 53 HD23 0.38 -0.03 -0.08 -0.04 0.89 1.12 2d86A13 LEU 54 H 0.23 0.28 -0.28 -0.55 8.37 8.06 2d86A13 LEU 54 HA 0.27 0.00 0.41 -0.75 4.35 4.29 2d86A13 LEU 54 HB2 0.23 0.13 0.05 -0.04 1.64 2.01 2d86A13 LEU 54 HB3 0.42 -0.04 -0.03 -0.04 1.64 1.95 2d86A13 LEU 54 HG 0.39 0.03 -0.02 -0.04 1.64 2.00 2d86A13 LEU 54 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.69 2d86A13 LEU 54 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.59 2d86A13 ASN 55 H 0.14 0.38 -0.08 -0.55 8.53 8.42 2d86A13 ASN 55 HA 0.09 -0.05 0.48 -0.75 4.76 4.52 2d86A13 ASN 55 HB2 0.07 0.14 0.20 -0.04 2.88 3.25 2d86A13 ASN 55 HB3 0.06 -0.10 0.15 -0.04 2.79 2.86 2d86A13 ASN 55 HD21 0.07 -0.03 -0.01 -0.04 7.03 7.02 2d86A13 ASN 55 HD22 0.08 -0.06 -0.10 -0.04 7.74 7.62 2d86A13 ASN 56 H 0.07 0.40 -0.56 -0.55 8.53 7.90 2d86A13 ASN 56 HA 0.02 -0.02 0.55 -0.75 4.76 4.56 2d86A13 ASN 56 HB2 -0.01 0.14 0.17 -0.04 2.88 3.14 2d86A13 ASN 56 HB3 -0.03 0.03 0.02 -0.04 2.79 2.78 2d86A13 ASN 56 HD21 -0.02 -0.16 -0.33 -0.04 7.03 6.48 2d86A13 ASN 56 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.72 2d86A13 LEU 57 H 0.11 0.29 0.04 -0.55 8.37 8.27 2d86A13 LEU 57 HA 0.08 0.08 0.51 -0.75 4.35 4.27 2d86A13 LEU 57 HB2 0.43 -0.07 0.10 -0.04 1.64 2.05 2d86A13 LEU 57 HB3 0.25 -0.02 -0.16 -0.04 1.64 1.67 2d86A13 LEU 57 HG 0.13 0.32 0.11 -0.04 1.64 2.16 2d86A13 LEU 57 HD13 0.25 -0.06 -0.09 -0.04 0.93 0.99 2d86A13 LEU 57 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 2d86A13 ARG 58 H 0.15 0.59 0.12 -0.55 8.46 8.76 2d86A13 ARG 58 HA -0.06 0.16 0.89 -0.75 4.34 4.58 2d86A13 ARG 58 HB2 -0.35 -0.09 -0.08 -0.04 1.90 1.34 2d86A13 ARG 58 HB3 -0.20 -0.04 -0.12 -0.04 1.80 1.41 2d86A13 ARG 58 HG2 -0.17 -0.11 0.10 -0.04 1.67 1.45 2d86A13 ARG 58 HG3 -0.24 -0.02 -0.00 -0.04 1.67 1.36 2d86A13 ARG 58 HD2 -0.55 -0.02 -0.12 -0.04 3.22 2.49 2d86A13 ARG 58 HD3 -0.25 0.02 -0.14 -0.04 3.22 2.81 2d86A13 ALA 59 H -0.13 0.11 0.11 -0.55 8.40 7.94 2d86A13 ALA 59 HA -0.09 0.20 0.68 -0.75 4.34 4.38 2d86A13 ALA 59 HB3 -0.41 0.01 0.06 -0.04 1.41 1.03 2d86A13 HIS 60 H 0.06 0.17 0.18 -0.55 8.41 8.27 2d86A13 HIS 60 HA 0.01 -0.04 0.27 -0.75 4.63 4.12 2d86A13 HIS 60 HB2 -0.02 0.23 0.05 -0.04 3.26 3.49 2d86A13 HIS 60 HB3 -0.00 -0.05 0.12 -0.04 3.20 3.23 2d86A13 HIS 60 HD2 0.00 -0.01 0.06 -0.04 6.97 6.98 2d86A13 HIS 60 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 2d86A13 SER 61 H 0.07 0.15 -0.34 -0.55 8.46 7.79 2d86A13 SER 61 HA 0.04 0.13 0.39 -0.75 4.49 4.30 2d86A13 SER 61 HB2 0.13 -0.05 -0.23 -0.04 3.95 3.75 2d86A13 SER 61 HB3 0.18 -0.10 -0.14 -0.04 3.93 3.83 2d86A13 ILE 62 H 0.09 0.13 -0.06 -0.55 8.25 7.86 2d86A13 ILE 62 HA 0.07 0.14 0.63 -0.75 4.18 4.26 2d86A13 ILE 62 HB 0.10 0.02 -0.09 -0.04 1.89 1.89 2d86A13 ILE 62 HG12 0.08 0.13 -0.01 -0.04 1.49 1.65 2d86A13 ILE 62 HG13 0.12 -0.11 -0.69 -0.04 1.21 0.49 2d86A13 ILE 62 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.74 2d86A13 ILE 62 HD13 0.18 -0.01 -0.04 -0.04 0.88 0.97 2d86A13 ASN 63 H 0.05 0.22 0.03 -0.55 8.53 8.28 2d86A13 ASN 63 HA 0.04 0.12 0.63 -0.75 4.76 4.80 2d86A13 ASN 63 HB2 0.02 0.12 0.08 -0.04 2.88 3.06 2d86A13 ASN 63 HB3 0.02 0.02 0.21 -0.04 2.79 3.01 2d86A13 ASN 63 HD21 0.01 0.08 0.02 -0.04 7.03 7.10 2d86A13 ASN 63 HD22 0.00 0.04 -0.01 -0.04 7.74 7.74 2d86A13 LEU 64 H 0.04 0.32 0.23 -0.55 8.37 8.41 2d86A13 LEU 64 HA 0.05 0.08 0.27 -0.75 4.35 4.00 2d86A13 LEU 64 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 2d86A13 LEU 64 HB3 0.03 0.03 0.07 -0.04 1.64 1.73 2d86A13 LEU 64 HG 0.05 0.05 0.16 -0.04 1.64 1.85 2d86A13 LEU 64 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 2d86A13 LEU 64 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 2d86A13 LYS 65 H 0.03 -0.02 -0.50 -0.55 8.42 7.37 2d86A13 LYS 65 HA 0.02 0.10 0.45 -0.75 4.32 4.14 2d86A13 LYS 65 HB2 0.01 -0.04 0.01 -0.04 1.87 1.82 2d86A13 LYS 65 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2d86A13 LYS 65 HG2 0.02 -0.08 0.02 -0.04 1.46 1.37 2d86A13 LYS 65 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 2d86A13 LYS 65 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2d86A13 LYS 65 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2d86A13 LYS 65 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2d86A13 LYS 65 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2d86A13 GLU 66 H 0.03 0.24 -0.11 -0.55 8.60 8.21 2d86A13 GLU 66 HA 0.02 0.02 0.39 -0.75 4.29 3.97 2d86A13 GLU 66 HB2 0.03 0.09 0.16 -0.04 2.09 2.33 2d86A13 GLU 66 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 2d86A13 GLU 66 HG2 0.01 0.01 0.04 -0.04 2.34 2.37 2d86A13 GLU 66 HG3 0.02 -0.08 0.07 -0.04 2.34 2.31 2d86A13 ILE 67 H 0.04 0.27 -0.71 -0.55 8.25 7.30 2d86A13 ILE 67 HA 0.04 0.12 0.88 -0.75 4.18 4.46 2d86A13 ILE 67 HB 0.06 0.02 -0.11 -0.04 1.89 1.82 2d86A13 ILE 67 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.37 2d86A13 ILE 67 HG13 0.05 0.12 0.02 -0.04 1.21 1.35 2d86A13 ILE 67 HG23 0.07 0.01 -0.17 -0.04 0.93 0.79 2d86A13 ILE 67 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.76 2d86A13 ASN 68 H 0.04 0.15 0.05 -0.55 8.53 8.23 2d86A13 ASN 68 HA 0.03 0.11 0.49 -0.75 4.76 4.64 2d86A13 ASN 68 HB2 0.05 -0.02 0.09 -0.04 2.88 2.95 2d86A13 ASN 68 HB3 0.04 0.00 -0.11 -0.04 2.79 2.68 2d86A13 ASN 68 HD21 0.05 0.06 0.13 -0.04 7.03 7.23 2d86A13 ASN 68 HD22 0.04 0.03 0.06 -0.04 7.74 7.83 2d86A13 LEU 69 H 0.03 0.41 0.24 -0.55 8.37 8.51 2d86A13 LEU 69 HA 0.04 0.05 0.32 -0.75 4.35 3.99 2d86A13 LEU 69 HB2 0.03 -0.05 0.10 -0.04 1.64 1.67 2d86A13 LEU 69 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 2d86A13 LEU 69 HG 0.03 0.31 0.14 -0.04 1.64 2.08 2d86A13 LEU 69 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 2d86A13 LEU 69 HD23 0.03 -0.02 0.05 -0.04 0.89 0.92 2d86A13 ARG 70 H 0.03 0.07 -0.40 -0.55 8.46 7.61 2d86A13 ARG 70 HA 0.03 0.20 0.92 -0.75 4.34 4.74 2d86A13 ARG 70 HB2 0.02 0.02 -0.06 -0.04 1.90 1.84 2d86A13 ARG 70 HB3 0.02 0.01 0.16 -0.04 1.80 1.96 2d86A13 ARG 70 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 2d86A13 ARG 70 HG3 0.02 -0.13 -0.03 -0.04 1.67 1.50 2d86A13 ARG 70 HD2 0.02 0.09 0.09 -0.04 3.22 3.37 2d86A13 ARG 70 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2d86A13 PRO 71 HA 0.05 0.10 0.38 -0.51 4.44 4.46 2d86A13 PRO 71 HB2 0.07 -0.23 0.05 -0.04 2.28 2.13 2d86A13 PRO 71 HB3 0.06 0.13 -0.01 -0.04 2.02 2.15 2d86A13 PRO 71 HG2 0.05 -0.16 0.04 -0.04 2.03 1.91 2d86A13 PRO 71 HG3 0.06 0.12 -0.03 -0.04 2.03 2.14 2d86A13 PRO 71 HD2 0.04 0.11 0.14 -0.04 3.68 3.93 2d86A13 PRO 71 HD3 0.04 0.54 -0.29 -0.04 3.65 3.90 2d86A13 GLN 72 H 0.03 0.10 -0.44 -0.55 8.47 7.62 2d86A13 GLN 72 HA 0.02 0.03 0.22 -0.75 4.36 3.88 2d86A13 GLN 72 HB2 0.03 0.16 -0.22 -0.04 2.15 2.08 2d86A13 GLN 72 HB3 0.02 0.00 0.16 -0.04 2.02 2.17 2d86A13 GLN 72 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 2d86A13 GLN 72 HG3 0.02 0.14 -0.20 -0.04 2.39 2.31 2d86A13 GLN 72 HE21 0.02 0.07 -0.03 -0.04 6.97 6.99 2d86A13 GLN 72 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2d86A13 MET 73 H 0.04 0.01 -0.28 -0.55 8.47 7.69 2d86A13 MET 73 HA 0.05 0.00 0.22 -0.75 4.52 4.03 2d86A13 MET 73 HB2 0.02 0.28 0.00 -0.04 2.15 2.41 2d86A13 MET 73 HB3 0.01 -0.02 0.18 -0.04 2.03 2.16 2d86A13 MET 73 HG2 0.01 -0.10 -0.15 -0.04 2.63 2.35 2d86A13 MET 73 HG3 -0.00 0.04 -0.10 -0.04 2.56 2.45 2d86A13 MET 73 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2d86A13 SER 74 H 0.08 0.04 -0.20 -0.55 8.46 7.82 2d86A13 SER 74 HA 0.08 0.21 0.92 -0.75 4.49 4.95 2d86A13 SER 74 HB2 0.08 0.18 0.21 -0.04 3.95 4.38 2d86A13 SER 74 HB3 0.12 -0.37 0.07 -0.04 3.93 3.72 2d86A13 GLN 75 H 0.06 0.27 0.17 -0.55 8.47 8.44 2d86A13 GLN 75 HA 0.19 0.12 0.42 -0.75 4.36 4.33 2d86A13 GLN 75 HB2 0.20 0.08 0.11 -0.04 2.15 2.50 2d86A13 GLN 75 HB3 -0.17 -0.01 0.15 -0.04 2.02 1.94 2d86A13 GLN 75 HG2 -0.41 -0.00 -0.27 -0.04 2.40 1.67 2d86A13 GLN 75 HG3 -0.15 0.01 0.04 -0.04 2.39 2.25 2d86A13 GLN 75 HE21 0.27 -0.00 -0.01 -0.04 6.97 7.19 2d86A13 GLN 75 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 2d86A13 PHE 76 H 0.01 0.08 -0.10 -0.55 8.34 7.79 2d86A13 PHE 76 HA -0.05 0.13 0.47 -0.75 4.62 4.41 2d86A13 PHE 76 HB2 0.01 -0.05 0.13 -0.04 3.15 3.20 2d86A13 PHE 76 HB3 -0.01 0.09 -0.03 -0.04 3.06 3.07 2d86A13 PHE 76 HD2 -0.00 0.01 0.04 -0.04 7.28 7.28 2d86A13 PHE 76 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 2d86A13 PHE 76 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2d86A13 LEU 77 H 0.16 0.03 -0.12 -0.55 8.37 7.90 2d86A13 LEU 77 HA 0.08 0.09 0.42 -0.75 4.35 4.18 2d86A13 LEU 77 HB2 0.08 -0.01 0.17 -0.04 1.64 1.84 2d86A13 LEU 77 HB3 0.06 0.04 0.07 -0.04 1.64 1.77 2d86A13 LEU 77 HG 0.10 -0.11 0.09 -0.04 1.64 1.68 2d86A13 LEU 77 HD13 0.06 0.07 0.07 -0.04 0.93 1.08 2d86A13 LEU 77 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 2d86A13 CYS 78 H 0.06 0.51 -0.13 -0.55 8.50 8.40 2d86A13 CYS 78 HA 0.07 0.21 0.55 -0.75 4.58 4.65 2d86A13 CYS 78 HB2 0.15 -0.00 0.22 -0.04 2.97 3.29 2d86A13 CYS 78 HB3 0.23 0.10 0.07 -0.04 2.97 3.33 2d86A13 LEU 79 H -0.24 0.42 -0.00 -0.55 8.37 8.00 2d86A13 LEU 79 HA -0.20 -0.01 0.38 -0.75 4.35 3.77 2d86A13 LEU 79 HB2 -0.20 0.18 0.26 -0.04 1.64 1.84 2d86A13 LEU 79 HB3 -0.13 -0.07 0.00 -0.04 1.64 1.40 2d86A13 LEU 79 HG -1.34 0.01 0.16 -0.04 1.64 0.43 2d86A13 LEU 79 HD13 -0.32 -0.02 -0.02 -0.04 0.93 0.54 2d86A13 LEU 79 HD23 -0.26 -0.03 -0.00 -0.04 0.89 0.56 2d86A13 LYS 80 H 0.00 0.45 -0.33 -0.55 8.42 7.99 2d86A13 LYS 80 HA 0.02 -0.04 0.42 -0.75 4.32 3.97 2d86A13 LYS 80 HB2 0.05 0.03 0.15 -0.04 1.87 2.07 2d86A13 LYS 80 HB3 0.04 0.11 0.19 -0.04 1.79 2.09 2d86A13 LYS 80 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 2d86A13 LYS 80 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2d86A13 LYS 80 HD2 0.04 0.04 -0.19 -0.04 1.69 1.54 2d86A13 LYS 80 HD3 0.04 -0.12 -0.29 -0.04 1.68 1.27 2d86A13 LYS 80 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 2d86A13 LYS 80 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 2d86A13 ASN 81 H 0.04 0.61 0.03 -0.55 8.53 8.66 2d86A13 ASN 81 HA 0.07 -0.07 0.43 -0.75 4.76 4.43 2d86A13 ASN 81 HB2 0.06 0.36 0.44 -0.04 2.88 3.71 2d86A13 ASN 81 HB3 0.08 0.04 0.12 -0.04 2.79 2.99 2d86A13 ASN 81 HD21 0.06 0.02 -0.23 -0.04 7.03 6.84 2d86A13 ASN 81 HD22 0.05 0.13 -0.08 -0.04 7.74 7.81 2d86A13 ILE 82 H 0.07 0.62 0.01 -0.55 8.25 8.39 2d86A13 ILE 82 HA 0.14 -0.08 0.39 -0.75 4.18 3.87 2d86A13 ILE 82 HB 0.07 0.14 0.17 -0.04 1.89 2.23 2d86A13 ILE 82 HG12 0.15 -0.09 -0.01 -0.04 1.49 1.51 2d86A13 ILE 82 HG13 0.10 0.22 0.05 -0.04 1.21 1.54 2d86A13 ILE 82 HG23 0.17 -0.04 -0.04 -0.04 0.93 0.98 2d86A13 ILE 82 HD13 0.15 0.01 0.04 -0.04 0.88 1.04 2d86A13 ARG 83 H 0.05 0.47 -0.24 -0.55 8.46 8.19 2d86A13 ARG 83 HA 0.01 -0.04 0.43 -0.75 4.34 3.98 2d86A13 ARG 83 HB2 0.03 0.27 0.26 -0.04 1.90 2.42 2d86A13 ARG 83 HB3 0.01 -0.06 0.00 -0.04 1.80 1.72 2d86A13 ARG 83 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 2d86A13 ARG 83 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2d86A13 ARG 83 HD2 0.01 0.08 -0.05 -0.04 3.22 3.21 2d86A13 ARG 83 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2d86A13 THR 84 H 0.07 0.64 0.00 -0.55 8.28 8.44 2d86A13 THR 84 HA 0.04 -0.04 0.38 -0.75 4.39 4.02 2d86A13 THR 84 HB 0.10 0.17 0.15 -0.04 4.32 4.70 2d86A13 THR 84 HG23 0.06 -0.03 -0.07 -0.04 1.22 1.14 2d86A13 PHE 85 H 0.22 0.49 -0.32 -0.55 8.34 8.18 2d86A13 PHE 85 HA 0.05 0.03 0.47 -0.75 4.62 4.43 2d86A13 PHE 85 HB2 0.08 -0.10 -0.04 -0.04 3.15 3.05 2d86A13 PHE 85 HB3 0.07 0.24 0.16 -0.04 3.06 3.49 2d86A13 PHE 85 HD2 0.05 0.05 -0.20 -0.04 7.28 7.14 2d86A13 PHE 85 HE2 0.17 0.01 -0.10 -0.04 7.38 7.42 2d86A13 PHE 85 HZ 0.13 0.03 -0.10 -0.04 7.32 7.34 2d86A13 LEU 86 H 0.19 0.54 0.08 -0.55 8.37 8.63 2d86A13 LEU 86 HA -0.32 -0.02 0.35 -0.75 4.35 3.60 2d86A13 LEU 86 HB2 -0.07 0.11 0.13 -0.04 1.64 1.77 2d86A13 LEU 86 HB3 -0.15 -0.04 0.06 -0.04 1.64 1.47 2d86A13 LEU 86 HG 0.03 0.15 0.10 -0.04 1.64 1.87 2d86A13 LEU 86 HD13 -0.18 0.02 -0.10 -0.04 0.93 0.62 2d86A13 LEU 86 HD23 -0.68 0.05 0.05 -0.04 0.89 0.27 2d86A13 THR 87 H -0.06 0.45 -0.60 -0.55 8.28 7.53 2d86A13 THR 87 HA -0.05 0.03 0.45 -0.75 4.39 4.06 2d86A13 THR 87 HB -0.01 0.18 0.16 -0.04 4.32 4.61 2d86A13 THR 87 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.12 2d86A13 ALA 88 H -0.08 0.48 0.07 -0.55 8.40 8.33 2d86A13 ALA 88 HA 0.01 -0.05 0.54 -0.75 4.34 4.09 2d86A13 ALA 88 HB3 0.02 0.10 0.17 -0.04 1.41 1.66 2d86A13 CYS 89 H -0.30 0.51 -0.39 -0.55 8.50 7.78 2d86A13 CYS 89 HA -0.14 0.01 0.39 -0.75 4.58 4.08 2d86A13 CYS 89 HB2 -0.36 0.21 0.07 -0.04 2.97 2.85 2d86A13 CYS 89 HB3 -0.19 -0.06 0.03 -0.04 2.97 2.71 2d86A13 CYS 90 H -0.05 0.43 -0.66 -0.55 8.50 7.67 2d86A13 CYS 90 HA 0.00 -0.12 1.04 -0.75 4.58 4.75 2d86A13 CYS 90 HB2 -0.03 0.13 0.13 -0.04 2.97 3.16 2d86A13 CYS 90 HB3 -0.02 -0.03 0.10 -0.04 2.97 2.98 2d86A13 GLU 91 H 0.00 0.21 0.18 -0.55 8.60 8.44 2d86A13 GLU 91 HA 0.01 0.15 0.74 -0.75 4.29 4.43 2d86A13 GLU 91 HB2 0.01 -0.09 0.12 -0.04 2.09 2.09 2d86A13 GLU 91 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2d86A13 GLU 91 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 2d86A13 GLU 91 HG3 -0.00 -0.06 -0.07 -0.04 2.34 2.16 2d86A13 THR 92 H 0.05 0.12 0.31 -0.55 8.28 8.21 2d86A13 THR 92 HA -0.03 0.08 0.46 -0.75 4.39 4.15 2d86A13 THR 92 HB 0.22 -0.03 0.18 -0.04 4.32 4.65 2d86A13 THR 92 HG23 -0.27 -0.02 -0.13 -0.04 1.22 0.76 2d86A13 PHE 93 H 0.34 0.27 -0.02 -0.55 8.34 8.38 2d86A13 PHE 93 HA -0.00 0.12 0.59 -0.75 4.62 4.57 2d86A13 PHE 93 HB2 -0.03 -0.03 0.10 -0.04 3.15 3.15 2d86A13 PHE 93 HB3 -0.00 0.00 -0.06 -0.04 3.06 2.96 2d86A13 PHE 93 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.22 2d86A13 PHE 93 HE2 0.05 -0.05 -0.07 -0.04 7.38 7.27 2d86A13 PHE 93 HZ 0.07 0.04 -0.00 -0.04 7.32 7.39 2d86A13 GLY 94 H 0.15 0.07 -0.34 -0.55 8.43 7.76 2d86A13 GLY 94 HA2 0.03 0.20 0.32 -0.51 4.01 4.05 2d86A13 GLY 94 HA3 0.04 0.19 0.81 -0.51 4.01 4.55 2d86A13 MET 95 H 0.01 0.43 0.48 -0.55 8.47 8.85 2d86A13 MET 95 HA 0.01 0.20 0.87 -0.75 4.52 4.84 2d86A13 MET 95 HB2 -0.04 0.17 0.11 -0.04 2.15 2.34 2d86A13 MET 95 HB3 -0.03 -0.11 0.11 -0.04 2.03 1.96 2d86A13 MET 95 HG2 -0.02 -0.02 -0.00 -0.04 2.63 2.55 2d86A13 MET 95 HG3 0.02 0.02 -0.20 -0.04 2.56 2.36 2d86A13 MET 95 HE3 -0.06 -0.03 0.05 -0.04 2.10 2.01 2d86A13 ARG 96 H -0.02 0.16 0.13 -0.55 8.46 8.18 2d86A13 ARG 96 HA -0.01 0.12 0.61 -0.75 4.34 4.31 2d86A13 ARG 96 HB2 -0.01 0.04 0.19 -0.04 1.90 2.08 2d86A13 ARG 96 HB3 -0.01 -0.11 0.04 -0.04 1.80 1.68 2d86A13 ARG 96 HG2 -0.01 0.06 0.01 -0.04 1.67 1.70 2d86A13 ARG 96 HG3 -0.01 0.04 0.03 -0.04 1.67 1.70 2d86A13 ARG 96 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2d86A13 ARG 96 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.21 2d86A13 LYS 97 H -0.02 0.27 0.24 -0.55 8.42 8.35 2d86A13 LYS 97 HA -0.04 0.11 0.36 -0.75 4.32 4.00 2d86A13 LYS 97 HB2 -0.02 0.08 0.16 -0.04 1.87 2.04 2d86A13 LYS 97 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.74 2d86A13 LYS 97 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.32 2d86A13 LYS 97 HG3 -0.05 0.04 0.05 -0.04 1.46 1.46 2d86A13 LYS 97 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2d86A13 LYS 97 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2d86A13 LYS 97 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 2d86A13 LYS 97 HE3 -0.03 0.04 0.02 -0.04 2.99 2.98 2d86A13 SER 98 H -0.01 0.04 -0.28 -0.55 8.46 7.66 2d86A13 SER 98 HA -0.01 0.10 0.36 -0.75 4.49 4.19 2d86A13 SER 98 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.86 2d86A13 SER 98 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2d86A13 GLU 99 H -0.01 0.26 -0.58 -0.55 8.60 7.73 2d86A13 GLU 99 HA 0.00 0.08 0.63 -0.75 4.29 4.25 2d86A13 GLU 99 HB2 -0.01 0.15 0.13 -0.04 2.09 2.31 2d86A13 GLU 99 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 2d86A13 GLU 99 HG2 -0.01 -0.14 -0.02 -0.04 2.34 2.13 2d86A13 GLU 99 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 2d86A13 LEU 100 H -0.01 0.16 -0.07 -0.55 8.37 7.91 2d86A13 LEU 100 HA 0.08 -0.04 0.35 -0.75 4.35 3.99 2d86A13 LEU 100 HB2 -0.08 0.12 0.03 -0.04 1.64 1.67 2d86A13 LEU 100 HB3 -0.15 -0.05 0.12 -0.04 1.64 1.51 2d86A13 LEU 100 HG -0.04 0.04 0.02 -0.04 1.64 1.62 2d86A13 LEU 100 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.77 2d86A13 LEU 100 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2d86A13 PHE 101 H 0.04 0.04 0.16 -0.55 8.34 8.03 2d86A13 PHE 101 HA 0.03 0.17 0.67 -0.75 4.62 4.73 2d86A13 PHE 101 HB2 0.03 -0.15 -0.02 -0.04 3.15 2.97 2d86A13 PHE 101 HB3 0.01 0.12 -0.12 -0.04 3.06 3.03 2d86A13 PHE 101 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 2d86A13 PHE 101 HE2 0.16 -0.01 -0.02 -0.04 7.38 7.47 2d86A13 PHE 101 HZ -0.09 -0.02 -0.03 -0.04 7.32 7.14 2d86A13 GLU 102 H 0.20 0.04 0.10 -0.55 8.60 8.39 2d86A13 GLU 102 HA 0.02 0.21 0.37 -0.75 4.29 4.13 2d86A13 GLU 102 HB2 0.16 -0.16 0.08 -0.04 2.09 2.14 2d86A13 GLU 102 HB3 0.11 -0.17 0.21 -0.04 1.99 2.10 2d86A13 GLU 102 HG2 0.09 0.07 0.09 -0.04 2.34 2.55 2d86A13 GLU 102 HG3 0.08 -0.00 0.07 -0.04 2.34 2.44 2d86A13 ALA 103 H 0.09 0.10 0.18 -0.55 8.40 8.22 2d86A13 ALA 103 HA 0.11 0.28 0.73 -0.75 4.34 4.71 2d86A13 ALA 103 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 2d86A13 PHE 104 H 0.26 0.06 0.12 -0.55 8.34 8.22 2d86A13 PHE 104 HA 0.18 0.16 0.55 -0.75 4.62 4.75 2d86A13 PHE 104 HB2 0.06 0.05 0.13 -0.04 3.15 3.35 2d86A13 PHE 104 HB3 0.07 0.01 0.04 -0.04 3.06 3.14 2d86A13 PHE 104 HD2 0.07 0.00 -0.07 -0.04 7.28 7.24 2d86A13 PHE 104 HE2 0.11 0.05 -0.02 -0.04 7.38 7.47 2d86A13 PHE 104 HZ 0.08 0.05 -0.02 -0.04 7.32 7.39 2d86A13 ASP 105 H 0.25 0.07 -0.14 -0.55 8.40 8.03 2d86A13 ASP 105 HA 0.13 0.00 0.25 -0.75 4.63 4.25 2d86A13 ASP 105 HB2 0.11 0.03 0.03 -0.04 2.71 2.84 2d86A13 ASP 105 HB3 0.17 -0.02 0.06 -0.04 2.70 2.87 2d86A13 LEU 106 H 0.20 0.11 -0.86 -0.55 8.37 7.27 2d86A13 LEU 106 HA 0.05 0.05 0.50 -0.75 4.35 4.21 2d86A13 LEU 106 HB2 0.16 -0.03 -0.06 -0.04 1.64 1.67 2d86A13 LEU 106 HB3 0.25 0.12 0.03 -0.04 1.64 2.00 2d86A13 LEU 106 HG 0.10 0.06 -0.27 -0.04 1.64 1.48 2d86A13 LEU 106 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 2d86A13 LEU 106 HD23 0.20 0.02 -0.14 -0.04 0.89 0.92 2d86A13 PHE 107 H 0.16 0.32 0.04 -0.55 8.34 8.30 2d86A13 PHE 107 HA -0.10 0.09 0.40 -0.75 4.62 4.27 2d86A13 PHE 107 HB2 -0.08 0.15 0.22 -0.04 3.15 3.40 2d86A13 PHE 107 HB3 -0.47 -0.13 0.22 -0.04 3.06 2.64 2d86A13 PHE 107 HD2 -0.21 0.05 -0.01 -0.04 7.28 7.06 2d86A13 PHE 107 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 2d86A13 PHE 107 HZ -0.06 -0.10 0.00 -0.04 7.32 7.13 2d86A13 ASP 108 H -0.46 0.54 -0.09 -0.55 8.40 7.84 2d86A13 ASP 108 HA -0.45 0.14 0.53 -0.75 4.63 4.10 2d86A13 ASP 108 HB2 -0.79 -0.03 -0.03 -0.04 2.71 1.82 2d86A13 ASP 108 HB3 -0.20 0.01 0.09 -0.04 2.70 2.56 2d86A13 VAL 109 H -0.22 0.52 -1.12 -0.55 8.24 6.87 2d86A13 VAL 109 HA -0.19 0.02 0.28 -0.75 4.13 3.48 2d86A13 VAL 109 HB -0.72 0.04 -0.05 -0.04 2.12 1.36 2d86A13 VAL 109 HG13 -0.71 -0.06 0.04 -0.04 0.97 0.20 2d86A13 VAL 109 HG23 -0.28 0.03 -0.09 -0.04 0.95 0.57 2d86A13 ARG 110 H -0.09 0.17 -0.57 -0.55 8.46 7.41 2d86A13 ARG 110 HA -0.07 0.14 0.48 -0.75 4.34 4.14 2d86A13 ARG 110 HB2 0.06 -0.22 0.11 -0.04 1.90 1.80 2d86A13 ARG 110 HB3 0.05 0.01 0.00 -0.04 1.80 1.82 2d86A13 ARG 110 HG2 -0.05 0.03 -0.28 -0.04 1.67 1.32 2d86A13 ARG 110 HG3 0.22 -0.13 -0.16 -0.04 1.67 1.56 2d86A13 ARG 110 HD2 0.26 -0.06 -0.05 -0.04 3.22 3.34 2d86A13 ARG 110 HD3 0.09 -0.02 -0.02 -0.04 3.22 3.23 2d86A13 ASP 111 H 0.03 0.15 -0.02 -0.55 8.40 8.01 2d86A13 ASP 111 HA 0.02 0.23 0.93 -0.75 4.63 5.05 2d86A13 ASP 111 HB2 0.04 0.05 -0.01 -0.04 2.71 2.75 2d86A13 ASP 111 HB3 0.04 -0.05 0.19 -0.04 2.70 2.83 2d86A13 PHE 112 H 0.09 0.36 -0.14 -0.55 8.34 8.09 2d86A13 PHE 112 HA -0.13 0.13 0.34 -0.75 4.62 4.20 2d86A13 PHE 112 HB2 -0.17 0.13 -0.02 -0.04 3.15 3.05 2d86A13 PHE 112 HB3 -0.10 -0.04 0.00 -0.04 3.06 2.87 2d86A13 PHE 112 HD2 -0.12 -0.04 -0.05 -0.04 7.28 7.04 2d86A13 PHE 112 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.23 2d86A13 PHE 112 HZ 0.02 0.08 -0.21 -0.04 7.32 7.17 2d86A13 GLY 113 H 0.03 0.15 -0.14 -0.55 8.43 7.92 2d86A13 GLY 113 HA2 -0.12 0.04 0.32 -0.51 4.01 3.73 2d86A13 GLY 113 HA3 -0.03 0.12 0.25 -0.51 4.01 3.84 2d86A13 LYS 114 H -0.06 0.16 -0.54 -0.55 8.42 7.43 2d86A13 LYS 114 HA -0.04 0.10 0.37 -0.75 4.32 4.00 2d86A13 LYS 114 HB2 0.01 0.18 0.09 -0.04 1.87 2.11 2d86A13 LYS 114 HB3 0.06 0.02 -0.02 -0.04 1.79 1.81 2d86A13 LYS 114 HG2 0.02 0.09 0.04 -0.04 1.46 1.56 2d86A13 LYS 114 HG3 0.01 -0.07 0.00 -0.04 1.46 1.36 2d86A13 LYS 114 HD2 0.05 -0.05 0.04 -0.04 1.69 1.68 2d86A13 LYS 114 HD3 0.07 -0.02 0.03 -0.04 1.68 1.72 2d86A13 LYS 114 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2d86A13 LYS 114 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2d86A13 VAL 115 H -0.28 0.31 -0.27 -0.55 8.24 7.45 2d86A13 VAL 115 HA -0.60 0.06 0.47 -0.75 4.13 3.31 2d86A13 VAL 115 HB -0.71 0.08 0.08 -0.04 2.12 1.53 2d86A13 VAL 115 HG13 -0.93 -0.00 -0.05 -0.04 0.97 -0.05 2d86A13 VAL 115 HG23 -0.49 0.01 -0.04 -0.04 0.95 0.39 2d86A13 ILE 116 H -0.52 0.39 -0.14 -0.55 8.25 7.43 2d86A13 ILE 116 HA -0.25 0.05 0.34 -0.75 4.18 3.56 2d86A13 ILE 116 HB -0.17 0.10 0.10 -0.04 1.89 1.88 2d86A13 ILE 116 HG12 -0.61 0.02 -0.08 -0.04 1.49 0.77 2d86A13 ILE 116 HG13 -0.91 0.17 -0.12 -0.04 1.21 0.31 2d86A13 ILE 116 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2d86A13 ILE 116 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.70 2d86A13 GLU 117 H -0.15 0.48 -0.13 -0.55 8.60 8.25 2d86A13 GLU 117 HA -0.15 0.01 0.38 -0.75 4.29 3.78 2d86A13 GLU 117 HB2 -0.07 0.03 0.12 -0.04 2.09 2.12 2d86A13 GLU 117 HB3 -0.07 0.13 0.02 -0.04 1.99 2.03 2d86A13 GLU 117 HG2 -0.05 0.00 0.01 -0.04 2.34 2.26 2d86A13 GLU 117 HG3 -0.09 0.02 -0.05 -0.04 2.34 2.18 2d86A13 THR 118 H -0.10 0.30 -0.42 -0.55 8.28 7.51 2d86A13 THR 118 HA -0.02 0.04 0.27 -0.75 4.39 3.93 2d86A13 THR 118 HB 0.08 0.20 0.10 -0.04 4.32 4.66 2d86A13 THR 118 HG23 0.31 -0.03 -0.03 -0.04 1.22 1.43 2d86A13 LEU 119 H -0.18 0.39 -0.50 -0.55 8.37 7.53 2d86A13 LEU 119 HA -0.17 0.01 0.47 -0.75 4.35 3.91 2d86A13 LEU 119 HB2 -0.37 0.10 0.10 -0.04 1.64 1.44 2d86A13 LEU 119 HB3 -0.51 -0.02 -0.03 -0.04 1.64 1.04 2d86A13 LEU 119 HG -0.06 0.17 0.06 -0.04 1.64 1.77 2d86A13 LEU 119 HD13 0.22 -0.03 -0.05 -0.04 0.93 1.03 2d86A13 LEU 119 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.98 2d86A13 SER 120 H -0.71 0.30 0.01 -0.55 8.46 7.51 2d86A13 SER 120 HA -3.07 -0.01 0.33 -0.75 4.49 0.98 2d86A13 SER 120 HB2 -0.55 -0.07 0.16 -0.04 3.95 3.45 2d86A13 SER 120 HB3 -0.39 0.09 0.10 -0.04 3.93 3.69 2d86A13 ARG 121 H -0.35 0.30 -0.52 -0.55 8.46 7.34 2d86A13 ARG 121 HA -0.18 0.10 0.47 -0.75 4.34 3.98 2d86A13 ARG 121 HB2 -0.13 0.06 0.12 -0.04 1.90 1.90 2d86A13 ARG 121 HB3 -0.09 -0.04 0.01 -0.04 1.80 1.63 2d86A13 ARG 121 HG2 -0.10 0.01 -0.03 -0.04 1.67 1.50 2d86A13 ARG 121 HG3 -0.16 0.05 -0.03 -0.04 1.67 1.49 2d86A13 ARG 121 HD2 -0.07 0.04 -0.04 -0.04 3.22 3.11 2d86A13 ARG 121 HD3 -0.06 -0.06 -0.01 -0.04 3.22 3.06 2d86A13 LEU 122 H -0.19 0.36 0.09 -0.55 8.37 8.09 2d86A13 LEU 122 HA -0.11 -0.04 0.39 -0.75 4.35 3.83 2d86A13 LEU 122 HB2 -0.14 -0.04 0.16 -0.04 1.64 1.58 2d86A13 LEU 122 HB3 -0.12 0.10 0.23 -0.04 1.64 1.81 2d86A13 LEU 122 HG 0.05 0.06 -0.37 -0.04 1.64 1.34 2d86A13 LEU 122 HD13 -0.57 -0.02 0.05 -0.04 0.93 0.34 2d86A13 LEU 122 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.97 2d86A13 SER 123 H -0.33 0.46 -1.02 -0.55 8.46 7.03 2d86A13 SER 123 HA 0.12 0.00 0.48 -0.75 4.49 4.33 2d86A13 SER 123 HB2 -0.04 -0.04 0.11 -0.04 3.95 3.93 2d86A13 SER 123 HB3 -0.67 0.00 -0.06 -0.04 3.93 3.16 2d86A13 ARG 124 H -0.04 0.30 -0.55 -0.55 8.46 7.61 2d86A13 ARG 124 HA 0.02 0.16 0.91 -0.75 4.34 4.68 2d86A13 ARG 124 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.89 2d86A13 ARG 124 HB3 -0.05 0.16 0.14 -0.04 1.80 2.00 2d86A13 ARG 124 HG2 0.01 -0.06 -0.41 -0.04 1.67 1.17 2d86A13 ARG 124 HG3 -0.01 -0.08 -0.05 -0.04 1.67 1.48 2d86A13 ARG 124 HD2 -0.05 -0.11 -0.20 -0.04 3.22 2.83 2d86A13 ARG 124 HD3 -0.01 -0.10 0.03 -0.04 3.22 3.09 2d86A13 THR 125 H 0.06 0.21 0.03 -0.55 8.28 8.03 2d86A13 THR 125 HA 0.09 0.14 0.43 -0.75 4.39 4.30 2d86A13 THR 125 HB 0.27 0.03 0.13 -0.04 4.32 4.71 2d86A13 THR 125 HG23 0.15 0.01 0.06 -0.04 1.22 1.41 2d86A13 PRO 126 HA 0.06 0.12 0.42 -0.51 4.44 4.53 2d86A13 PRO 126 HB2 0.03 0.04 0.12 -0.04 2.28 2.42 2d86A13 PRO 126 HB3 0.03 0.04 0.15 -0.04 2.02 2.21 2d86A13 PRO 126 HG2 0.03 0.06 0.02 -0.04 2.03 2.09 2d86A13 PRO 126 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 2d86A13 PRO 126 HD2 0.10 0.10 0.23 -0.04 3.68 4.06 2d86A13 PRO 126 HD3 0.06 0.19 0.22 -0.04 3.65 4.07 2d86A13 ILE 127 H 0.15 -0.04 -0.83 -0.55 8.25 6.98 2d86A13 ILE 127 HA 0.06 0.24 0.84 -0.75 4.18 4.56 2d86A13 ILE 127 HB 0.26 -0.04 -0.06 -0.04 1.89 2.01 2d86A13 ILE 127 HG12 -0.21 0.04 -0.07 -0.04 1.49 1.21 2d86A13 ILE 127 HG13 -0.03 0.05 -0.21 -0.04 1.21 0.98 2d86A13 ILE 127 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.66 2d86A13 ILE 127 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 2d86A13 ALA 128 H 0.22 0.08 -0.08 -0.55 8.40 8.08 2d86A13 ALA 128 HA 0.23 0.14 0.51 -0.75 4.34 4.47 2d86A13 ALA 128 HB3 0.28 0.03 0.06 -0.04 1.41 1.74 2d86A13 LEU 129 H 0.13 0.30 -0.13 -0.55 8.37 8.13 2d86A13 LEU 129 HA 0.13 0.13 0.52 -0.75 4.35 4.38 2d86A13 LEU 129 HB2 0.07 -0.03 -0.02 -0.04 1.64 1.62 2d86A13 LEU 129 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.65 2d86A13 LEU 129 HG 0.10 0.11 -0.13 -0.04 1.64 1.68 2d86A13 LEU 129 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2d86A13 LEU 129 HD23 0.10 0.04 0.03 -0.04 0.89 1.02 2d86A13 ALA 130 H 0.08 0.08 -0.42 -0.55 8.40 7.60 2d86A13 ALA 130 HA 0.04 -0.01 0.25 -0.75 4.34 3.88 2d86A13 ALA 130 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 2d86A13 THR 131 H 0.08 0.14 -0.80 -0.55 8.28 7.14 2d86A13 THR 131 HA 0.04 0.02 0.39 -0.75 4.39 4.09 2d86A13 THR 131 HB 0.04 -0.03 -0.01 -0.04 4.32 4.28 2d86A13 THR 131 HG23 0.06 0.02 0.04 -0.04 1.22 1.29 2d86A13 GLY 132 H 0.08 0.33 -0.09 -0.55 8.43 8.20 2d86A13 GLY 132 HA2 0.06 0.02 0.26 -0.51 4.01 3.84 2d86A13 GLY 132 HA3 0.05 0.10 0.73 -0.51 4.01 4.37 2d86A13 ILE 133 H 0.11 0.13 0.04 -0.55 8.25 7.98 2d86A13 ILE 133 HA 0.06 0.07 0.60 -0.75 4.18 4.16 2d86A13 ILE 133 HB 0.20 0.05 -0.03 -0.04 1.89 2.08 2d86A13 ILE 133 HG12 0.06 0.03 -0.20 -0.04 1.49 1.34 2d86A13 ILE 133 HG13 0.06 -0.06 -0.26 -0.04 1.21 0.91 2d86A13 ILE 133 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.77 2d86A13 ILE 133 HD13 -0.08 0.03 -0.13 -0.04 0.88 0.66 2d86A13 ARG 134 H -0.10 0.06 0.08 -0.55 8.46 7.96 2d86A13 ARG 134 HA -0.01 0.06 0.30 -0.75 4.34 3.93 2d86A13 ARG 134 HB2 -0.06 -0.09 0.10 -0.04 1.90 1.81 2d86A13 ARG 134 HB3 -0.08 0.04 0.00 -0.04 1.80 1.72 2d86A13 ARG 134 HG2 -0.12 0.05 0.06 -0.04 1.67 1.61 2d86A13 ARG 134 HG3 -0.40 -0.02 0.09 -0.04 1.67 1.30 2d86A13 ARG 134 HD2 -0.25 -0.06 -0.02 -0.04 3.22 2.85 2d86A13 ARG 134 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.06 2d86A13 PRO 135 HA 0.13 0.04 0.48 -0.51 4.44 4.59 2d86A13 PRO 135 HB2 0.05 0.10 0.00 -0.04 2.28 2.40 2d86A13 PRO 135 HB3 0.09 0.05 0.13 -0.04 2.02 2.25 2d86A13 PRO 135 HG2 0.02 -0.04 0.03 -0.04 2.03 1.99 2d86A13 PRO 135 HG3 0.04 -0.01 0.03 -0.04 2.03 2.05 2d86A13 PRO 135 HD2 0.01 -0.06 0.11 -0.04 3.68 3.70 2d86A13 PRO 135 HD3 0.06 0.24 -0.10 -0.04 3.65 3.81 2d86A13 PHE 136 H 0.19 0.14 0.17 -0.55 8.34 8.29 2d86A13 PHE 136 HA -0.14 -0.01 0.38 -0.75 4.62 4.10 2d86A13 PHE 136 HB2 -0.20 0.13 0.19 -0.04 3.15 3.23 2d86A13 PHE 136 HB3 -0.14 0.04 0.05 -0.04 3.06 2.96 2d86A13 PHE 136 HD2 -0.40 0.03 0.05 -0.04 7.28 6.92 2d86A13 PHE 136 HE2 -0.91 -0.03 -0.06 -0.04 7.38 6.34 2d86A13 PHE 136 HZ -0.31 -0.06 -0.04 -0.04 7.32 6.87 2d86A13 PRO 137 HA -0.01 0.11 0.38 -0.51 4.44 4.41 2d86A13 PRO 137 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.20 2d86A13 PRO 137 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 2d86A13 PRO 137 HG2 0.01 0.00 -0.08 -0.04 2.03 1.92 2d86A13 PRO 137 HG3 -0.07 0.00 0.02 -0.04 2.03 1.94 2d86A13 PRO 137 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 2d86A13 PRO 137 HD3 -0.20 0.16 0.15 -0.04 3.65 3.72 2d86A13 SER 138 H -0.00 0.08 0.08 -0.55 8.46 8.08 2d86A13 SER 138 HA 0.00 0.12 0.44 -0.75 4.49 4.30 2d86A13 SER 138 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 2d86A13 SER 138 HB3 -0.00 -0.04 0.21 -0.04 3.93 4.05 2d86A13 GLY 139 H 0.01 0.37 0.26 -0.55 8.43 8.51 2d86A13 GLY 139 HA2 0.00 0.03 0.40 -0.51 4.01 3.93 2d86A13 GLY 139 HA3 -0.00 0.02 0.25 -0.51 4.01 3.78 2d86A13 PRO 140 HA -0.01 0.04 0.43 -0.51 4.44 4.39 2d86A13 PRO 140 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 2d86A13 PRO 140 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2d86A13 PRO 140 HG2 -0.01 0.02 0.14 -0.04 2.03 2.13 2d86A13 PRO 140 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 2d86A13 PRO 140 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 2d86A13 PRO 140 HD3 -0.00 0.13 0.17 -0.04 3.65 3.90 2d86A13 SER 141 H -0.01 0.20 0.10 -0.55 8.46 8.20 2d86A13 SER 141 HA -0.01 -0.02 0.57 -0.75 4.49 4.28 2d86A13 SER 141 HB2 -0.02 0.08 -0.34 -0.04 3.95 3.63 2d86A13 SER 141 HB3 -0.01 0.02 0.01 -0.04 3.93 3.90 2d86A13 SER 142 H -0.01 0.08 0.08 -0.55 8.46 8.06 2d86A13 SER 142 HA -0.01 0.09 0.43 -0.75 4.49 4.24 2d86A13 SER 142 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2d86A13 SER 142 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.90 2d86A13 GLY 143 H -0.00 0.09 0.07 -0.55 8.43 8.03 2d86A13 GLY 143 HA2 -0.00 0.27 0.52 -0.51 4.01 4.29 2d86A13 GLY 143 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73