============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 10 0.900 -16.827 -5.112 2.737 -99.200 -91.000 PHE 22 1.000 8.791 -6.815 -3.597 -99.200 -91.000 PHE 39 1.000 -14.871 5.511 -0.072 -99.200 -91.000 TRP 43 1.040 -1.977 3.729 -1.079 -99.200 -91.000 TRP6 43 1.020 -1.640 1.413 -0.784 -99.200 -91.000 TYR 44 0.840 -2.291 7.884 6.430 -99.200 -91.000 HIS 65 0.900 -7.903 2.763 -3.685 -99.200 -91.000 PHE 80 1.000 4.579 1.346 1.406 -99.200 -91.000 PHE 90 1.000 -2.687 -2.397 9.374 -99.200 -91.000 PHE 91 1.000 -1.162 -4.236 1.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e6pA8 GLY 1 HA2 0.00 -0.07 0.14 -0.51 4.01 3.58 2e6pA8 GLY 1 HA3 0.00 -0.05 0.20 -0.51 4.01 3.66 2e6pA8 SER 2 H 0.00 0.02 0.09 -0.55 8.46 8.03 2e6pA8 SER 2 HA 0.00 0.15 0.60 -0.75 4.49 4.50 2e6pA8 SER 2 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2e6pA8 SER 2 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 2e6pA8 SER 3 H 0.00 0.22 0.17 -0.55 8.46 8.30 2e6pA8 SER 3 HA 0.01 0.04 0.49 -0.75 4.49 4.27 2e6pA8 SER 3 HB2 0.00 0.00 -0.17 -0.04 3.95 3.74 2e6pA8 SER 3 HB3 0.01 0.05 -0.05 -0.04 3.93 3.90 2e6pA8 GLY 4 H 0.02 0.15 0.12 -0.55 8.43 8.17 2e6pA8 GLY 4 HA2 0.01 0.01 0.52 -0.51 4.01 4.05 2e6pA8 GLY 4 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 2e6pA8 SER 5 H 0.01 0.14 0.17 -0.55 8.46 8.23 2e6pA8 SER 5 HA 0.01 0.28 0.83 -0.75 4.49 4.85 2e6pA8 SER 5 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 2e6pA8 SER 5 HB3 0.00 0.06 -0.10 -0.04 3.93 3.85 2e6pA8 SER 6 H 0.02 0.04 -0.11 -0.55 8.46 7.86 2e6pA8 SER 6 HA 0.01 0.18 0.75 -0.75 4.49 4.67 2e6pA8 SER 6 HB2 0.01 0.04 0.01 -0.04 3.95 3.96 2e6pA8 SER 6 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2e6pA8 GLY 7 H 0.03 -0.01 0.03 -0.55 8.43 7.94 2e6pA8 GLY 7 HA2 0.01 0.24 0.81 -0.51 4.01 4.56 2e6pA8 GLY 7 HA3 0.04 -0.02 0.22 -0.51 4.01 3.74 2e6pA8 PRO 8 HA -0.04 0.09 0.42 -0.51 4.44 4.41 2e6pA8 PRO 8 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 2e6pA8 PRO 8 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 2e6pA8 PRO 8 HG2 -0.01 0.22 0.26 -0.04 2.03 2.45 2e6pA8 PRO 8 HG3 0.03 0.00 0.10 -0.04 2.03 2.12 2e6pA8 PRO 8 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 2e6pA8 PRO 8 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 2e6pA8 VAL 9 H -0.09 0.24 0.05 -0.55 8.24 7.90 2e6pA8 VAL 9 HA -0.29 0.16 0.50 -0.75 4.13 3.75 2e6pA8 VAL 9 HB -0.68 0.16 -0.21 -0.04 2.12 1.35 2e6pA8 VAL 9 HG13 -0.51 0.01 -0.07 -0.04 0.97 0.35 2e6pA8 VAL 9 HG23 -0.36 -0.02 -0.26 -0.04 0.95 0.26 2e6pA8 HIS 10 H -0.46 0.23 0.12 -0.55 8.41 7.75 2e6pA8 HIS 10 HA -0.05 0.12 0.80 -0.75 4.63 4.75 2e6pA8 HIS 10 HB2 -0.02 0.07 0.02 -0.04 3.26 3.29 2e6pA8 HIS 10 HB3 -0.03 -0.00 -0.19 -0.04 3.20 2.93 2e6pA8 HIS 10 HD2 -0.03 -0.02 -0.12 -0.04 6.97 6.75 2e6pA8 HIS 10 HE1 -0.01 0.00 -0.08 -0.04 7.75 7.61 2e6pA8 ILE 11 H 0.09 0.10 0.07 -0.55 8.25 7.96 2e6pA8 ILE 11 HA 0.05 0.10 0.59 -0.75 4.18 4.17 2e6pA8 ILE 11 HB 0.05 -0.00 -0.01 -0.04 1.89 1.89 2e6pA8 ILE 11 HG12 0.01 0.12 -0.03 -0.04 1.49 1.55 2e6pA8 ILE 11 HG13 0.00 -0.11 -0.12 -0.04 1.21 0.93 2e6pA8 ILE 11 HG23 0.06 0.05 -0.15 -0.04 0.93 0.84 2e6pA8 ILE 11 HD13 -0.03 0.01 -0.29 -0.04 0.88 0.53 2e6pA8 LEU 12 H 0.08 0.21 0.06 -0.55 8.37 8.17 2e6pA8 LEU 12 HA 0.10 0.20 0.83 -0.75 4.35 4.72 2e6pA8 LEU 12 HB2 0.07 -0.02 -0.05 -0.04 1.64 1.60 2e6pA8 LEU 12 HB3 0.08 -0.00 0.01 -0.04 1.64 1.69 2e6pA8 LEU 12 HG 0.05 -0.07 -0.27 -0.04 1.64 1.31 2e6pA8 LEU 12 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 2e6pA8 LEU 12 HD23 0.16 0.04 -0.27 -0.04 0.89 0.78 2e6pA8 SER 13 H 0.08 0.07 0.17 -0.55 8.46 8.24 2e6pA8 SER 13 HA 0.06 -0.01 0.42 -0.75 4.49 4.21 2e6pA8 SER 13 HB2 0.06 0.12 -0.19 -0.04 3.95 3.91 2e6pA8 SER 13 HB3 0.08 -0.05 -0.01 -0.04 3.93 3.91 2e6pA8 PRO 14 HA 0.07 0.10 0.35 -0.51 4.44 4.45 2e6pA8 PRO 14 HB2 -0.00 0.05 0.12 -0.04 2.28 2.40 2e6pA8 PRO 14 HB3 0.09 0.05 0.16 -0.04 2.02 2.27 2e6pA8 PRO 14 HG2 -0.18 -0.03 -0.07 -0.04 2.03 1.72 2e6pA8 PRO 14 HG3 -0.18 0.04 0.09 -0.04 2.03 1.94 2e6pA8 PRO 14 HD2 0.16 0.03 0.35 -0.04 3.68 4.18 2e6pA8 PRO 14 HD3 0.40 0.23 0.31 -0.04 3.65 4.55 2e6pA8 GLN 15 H 0.02 0.09 0.17 -0.55 8.47 8.20 2e6pA8 GLN 15 HA 0.01 0.24 0.70 -0.75 4.36 4.57 2e6pA8 GLN 15 HB2 0.01 -0.04 0.12 -0.04 2.15 2.19 2e6pA8 GLN 15 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2e6pA8 GLN 15 HG2 0.01 0.11 0.01 -0.04 2.40 2.49 2e6pA8 GLN 15 HG3 0.02 -0.06 -0.02 -0.04 2.39 2.29 2e6pA8 GLN 15 HE21 0.02 -0.04 0.05 -0.04 6.97 6.96 2e6pA8 GLN 15 HE22 0.01 -0.01 0.02 -0.04 7.69 7.68 2e6pA8 ASP 16 H -0.01 0.06 0.14 -0.55 8.40 8.04 2e6pA8 ASP 16 HA -0.02 0.18 0.71 -0.75 4.63 4.73 2e6pA8 ASP 16 HB2 -0.04 -0.00 0.11 -0.04 2.71 2.75 2e6pA8 ASP 16 HB3 -0.03 0.08 -0.04 -0.04 2.70 2.67 2e6pA8 LYS 17 H -0.07 0.10 0.15 -0.55 8.42 8.05 2e6pA8 LYS 17 HA -0.01 0.10 0.51 -0.75 4.32 4.16 2e6pA8 LYS 17 HB2 -0.12 -0.03 0.18 -0.04 1.87 1.85 2e6pA8 LYS 17 HB3 -0.04 0.02 0.07 -0.04 1.79 1.79 2e6pA8 LYS 17 HG2 0.06 0.08 0.05 -0.04 1.46 1.60 2e6pA8 LYS 17 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 2e6pA8 LYS 17 HD2 -0.06 -0.03 -0.00 -0.04 1.69 1.56 2e6pA8 LYS 17 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 2e6pA8 LYS 17 HE2 0.07 0.09 0.01 -0.04 2.99 3.12 2e6pA8 LYS 17 HE3 0.11 -0.06 -0.06 -0.04 2.99 2.94 2e6pA8 VAL 18 H -0.02 0.35 0.42 -0.55 8.24 8.44 2e6pA8 VAL 18 HA 0.03 0.22 0.97 -0.75 4.13 4.59 2e6pA8 VAL 18 HB 0.11 -0.04 0.23 -0.04 2.12 2.38 2e6pA8 VAL 18 HG13 0.03 0.07 0.06 -0.04 0.97 1.09 2e6pA8 VAL 18 HG23 0.19 -0.02 0.05 -0.04 0.95 1.13 2e6pA8 SER 19 H 0.08 0.23 0.22 -0.55 8.46 8.44 2e6pA8 SER 19 HA 0.09 0.19 0.93 -0.75 4.49 4.95 2e6pA8 SER 19 HB2 0.04 0.06 -0.05 -0.04 3.95 3.96 2e6pA8 SER 19 HB3 0.03 -0.04 0.07 -0.04 3.93 3.95 2e6pA8 LEU 20 H 0.09 0.78 0.37 -0.55 8.37 9.06 2e6pA8 LEU 20 HA -0.06 0.14 0.81 -0.75 4.35 4.49 2e6pA8 LEU 20 HB2 0.22 -0.04 -0.07 -0.04 1.64 1.70 2e6pA8 LEU 20 HB3 -0.03 0.01 0.08 -0.04 1.64 1.66 2e6pA8 LEU 20 HG 0.15 -0.18 -0.77 -0.04 1.64 0.80 2e6pA8 LEU 20 HD13 0.24 -0.01 -0.16 -0.04 0.93 0.96 2e6pA8 LEU 20 HD23 0.09 0.04 0.02 -0.04 0.89 1.00 2e6pA8 THR 21 H -0.42 0.23 0.21 -0.55 8.28 7.75 2e6pA8 THR 21 HA -0.03 0.20 0.96 -0.75 4.39 4.77 2e6pA8 THR 21 HB -0.15 -0.04 0.05 -0.04 4.32 4.14 2e6pA8 THR 21 HG23 -0.03 0.04 0.06 -0.04 1.22 1.26 2e6pA8 PHE 22 H 0.11 0.70 0.36 -0.55 8.34 8.95 2e6pA8 PHE 22 HA -0.00 0.18 0.78 -0.75 4.62 4.82 2e6pA8 PHE 22 HB2 -0.01 -0.04 -0.17 -0.04 3.15 2.89 2e6pA8 PHE 22 HB3 -0.01 0.00 0.04 -0.04 3.06 3.04 2e6pA8 PHE 22 HD2 -0.02 -0.02 -0.17 -0.04 7.28 7.02 2e6pA8 PHE 22 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.22 2e6pA8 PHE 22 HZ -0.04 0.02 -0.05 -0.04 7.32 7.21 2e6pA8 THR 23 H 0.19 0.14 0.11 -0.55 8.28 8.18 2e6pA8 THR 23 HA 0.06 0.41 0.95 -0.75 4.39 5.05 2e6pA8 THR 23 HB 0.06 -0.03 0.03 -0.04 4.32 4.34 2e6pA8 THR 23 HG23 0.03 0.10 0.02 -0.04 1.22 1.33 2e6pA8 THR 24 H 0.04 0.26 -0.14 -0.55 8.28 7.90 2e6pA8 THR 24 HA 0.03 0.25 0.33 -0.75 4.39 4.25 2e6pA8 THR 24 HB 0.02 0.02 0.07 -0.04 4.32 4.39 2e6pA8 THR 24 HG23 0.01 -0.05 0.00 -0.04 1.22 1.15 2e6pA8 SER 25 H 0.00 0.50 0.16 -0.55 8.46 8.58 2e6pA8 SER 25 HA -0.01 -0.09 0.29 -0.75 4.49 3.92 2e6pA8 SER 25 HB2 0.01 0.26 0.28 -0.04 3.95 4.45 2e6pA8 SER 25 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 2e6pA8 GLU 26 H -0.02 0.03 0.17 -0.55 8.60 8.23 2e6pA8 GLU 26 HA -0.01 0.20 0.87 -0.75 4.29 4.60 2e6pA8 GLU 26 HB2 0.02 0.04 0.00 -0.04 2.09 2.12 2e6pA8 GLU 26 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 2e6pA8 GLU 26 HG2 0.03 0.15 -0.74 -0.04 2.34 1.74 2e6pA8 GLU 26 HG3 0.07 -0.23 -0.02 -0.04 2.34 2.13 2e6pA8 ARG 27 H -0.04 0.15 0.14 -0.55 8.46 8.15 2e6pA8 ARG 27 HA -0.12 0.41 0.87 -0.75 4.34 4.75 2e6pA8 ARG 27 HB2 -0.06 0.02 0.11 -0.04 1.90 1.93 2e6pA8 ARG 27 HB3 -0.06 -0.05 0.18 -0.04 1.80 1.83 2e6pA8 ARG 27 HG2 -0.11 0.00 -0.22 -0.04 1.67 1.29 2e6pA8 ARG 27 HG3 -0.08 0.03 -0.01 -0.04 1.67 1.56 2e6pA8 ARG 27 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.12 2e6pA8 ARG 27 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.04 2e6pA8 VAL 28 H -0.24 0.40 0.27 -0.55 8.24 8.11 2e6pA8 VAL 28 HA -0.56 0.18 0.88 -0.75 4.13 3.87 2e6pA8 VAL 28 HB -0.42 -0.01 0.03 -0.04 2.12 1.67 2e6pA8 VAL 28 HG13 -0.65 0.00 -0.21 -0.04 0.97 0.08 2e6pA8 VAL 28 HG23 -0.95 0.02 -0.23 -0.04 0.95 -0.25 2e6pA8 VAL 29 H -0.29 0.20 0.06 -0.55 8.24 7.65 2e6pA8 VAL 29 HA -0.25 0.26 0.85 -0.75 4.13 4.23 2e6pA8 VAL 29 HB -0.10 -0.01 0.08 -0.04 2.12 2.05 2e6pA8 VAL 29 HG13 -0.11 0.04 -0.17 -0.04 0.97 0.69 2e6pA8 VAL 29 HG23 -0.13 0.04 -0.26 -0.04 0.95 0.55 2e6pA8 LEU 30 H -0.36 0.60 0.17 -0.55 8.37 8.24 2e6pA8 LEU 30 HA -0.21 0.12 0.50 -0.75 4.35 4.01 2e6pA8 LEU 30 HB2 -0.55 -0.24 0.13 -0.04 1.64 0.94 2e6pA8 LEU 30 HB3 -0.69 -0.04 0.16 -0.04 1.64 1.02 2e6pA8 LEU 30 HG -0.53 0.06 -0.01 -0.04 1.64 1.12 2e6pA8 LEU 30 HD13 -0.80 -0.01 -0.04 -0.04 0.93 0.04 2e6pA8 LEU 30 HD23 -0.23 0.00 -0.08 -0.04 0.89 0.54 2e6pA8 THR 31 H -0.31 0.19 0.16 -0.55 8.28 7.77 2e6pA8 THR 31 HA 0.03 0.05 0.51 -0.75 4.39 4.23 2e6pA8 THR 31 HB 0.07 -0.04 -0.05 -0.04 4.32 4.26 2e6pA8 THR 31 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 2e6pA8 CYS 32 H 0.17 0.21 0.08 -0.55 8.50 8.41 2e6pA8 CYS 32 HA 0.28 0.25 0.82 -0.75 4.58 5.18 2e6pA8 CYS 32 HB2 0.48 -0.06 -0.09 -0.04 2.97 3.27 2e6pA8 CYS 32 HB3 0.30 0.10 0.10 -0.04 2.97 3.44 2e6pA8 GLU 33 H 0.15 0.73 0.43 -0.55 8.60 9.36 2e6pA8 GLU 33 HA 0.10 0.42 1.20 -0.75 4.29 5.26 2e6pA8 GLU 33 HB2 0.08 -0.02 0.04 -0.04 2.09 2.14 2e6pA8 GLU 33 HB3 0.08 -0.24 0.17 -0.04 1.99 1.96 2e6pA8 GLU 33 HG2 0.04 0.10 0.16 -0.04 2.34 2.59 2e6pA8 GLU 33 HG3 0.05 0.20 0.24 -0.04 2.34 2.78 2e6pA8 LEU 34 H 0.06 0.64 0.36 -0.55 8.37 8.89 2e6pA8 LEU 34 HA 0.00 0.16 0.82 -0.75 4.35 4.57 2e6pA8 LEU 34 HB2 0.12 -0.05 -0.07 -0.04 1.64 1.59 2e6pA8 LEU 34 HB3 -0.04 -0.07 0.02 -0.04 1.64 1.51 2e6pA8 LEU 34 HG 0.08 0.01 -0.44 -0.04 1.64 1.24 2e6pA8 LEU 34 HD13 0.05 0.01 -0.19 -0.04 0.93 0.76 2e6pA8 LEU 34 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 2e6pA8 SER 35 H -0.18 0.13 0.04 -0.55 8.46 7.91 2e6pA8 SER 35 HA -0.15 0.21 0.87 -0.75 4.49 4.67 2e6pA8 SER 35 HB2 -0.71 0.30 0.15 -0.04 3.95 3.66 2e6pA8 SER 35 HB3 -0.50 -0.15 0.25 -0.04 3.93 3.48 2e6pA8 ARG 36 H -0.10 0.09 -0.44 -0.55 8.46 7.46 2e6pA8 ARG 36 HA -0.10 0.13 0.58 -0.75 4.34 4.19 2e6pA8 ARG 36 HB2 -0.54 -0.15 -0.12 -0.04 1.90 1.05 2e6pA8 ARG 36 HB3 -0.19 0.07 -0.12 -0.04 1.80 1.51 2e6pA8 ARG 36 HG2 -0.18 0.03 0.22 -0.04 1.67 1.69 2e6pA8 ARG 36 HG3 -0.38 0.05 -0.11 -0.04 1.67 1.20 2e6pA8 ARG 36 HD2 -0.31 0.23 -0.04 -0.04 3.22 3.07 2e6pA8 ARG 36 HD3 -1.38 -0.12 -0.11 -0.04 3.22 1.57 2e6pA8 VAL 37 H 0.00 0.21 0.05 -0.55 8.24 7.95 2e6pA8 VAL 37 HA 0.04 -0.16 0.53 -0.75 4.13 3.79 2e6pA8 VAL 37 HB 0.03 0.08 0.04 -0.04 2.12 2.23 2e6pA8 VAL 37 HG13 0.02 -0.05 0.04 -0.04 0.97 0.94 2e6pA8 VAL 37 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 2e6pA8 ASP 38 H 0.05 -0.08 0.19 -0.55 8.40 8.00 2e6pA8 ASP 38 HA 0.06 -0.00 0.31 -0.75 4.63 4.25 2e6pA8 ASP 38 HB2 0.06 0.15 -0.20 -0.04 2.71 2.67 2e6pA8 ASP 38 HB3 0.04 0.03 0.18 -0.04 2.70 2.92 2e6pA8 PHE 39 H 0.26 -0.02 -0.18 -0.55 8.34 7.85 2e6pA8 PHE 39 HA 0.04 0.25 0.79 -0.75 4.62 4.95 2e6pA8 PHE 39 HB2 0.04 0.04 -0.27 -0.04 3.15 2.91 2e6pA8 PHE 39 HB3 0.08 -0.08 -0.10 -0.04 3.06 2.92 2e6pA8 PHE 39 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.14 2e6pA8 PHE 39 HE2 -0.02 -0.15 0.03 -0.04 7.38 7.20 2e6pA8 PHE 39 HZ -0.01 -0.01 0.03 -0.04 7.32 7.29 2e6pA8 PRO 40 HA -0.07 0.03 0.42 -0.51 4.44 4.31 2e6pA8 PRO 40 HB2 -0.21 0.03 -0.05 -0.04 2.28 2.02 2e6pA8 PRO 40 HB3 -0.17 0.03 0.08 -0.04 2.02 1.91 2e6pA8 PRO 40 HG2 -0.78 -0.01 0.09 -0.04 2.03 1.28 2e6pA8 PRO 40 HG3 -0.41 0.05 0.07 -0.04 2.03 1.71 2e6pA8 PRO 40 HD2 -2.02 0.07 0.21 -0.04 3.68 1.90 2e6pA8 PRO 40 HD3 -0.38 0.22 0.20 -0.04 3.65 3.65 2e6pA8 ALA 41 H -0.05 0.22 0.21 -0.55 8.40 8.23 2e6pA8 ALA 41 HA -0.13 0.20 0.60 -0.75 4.34 4.25 2e6pA8 ALA 41 HB3 -0.38 0.03 -0.22 -0.04 1.41 0.79 2e6pA8 THR 42 H -0.21 0.55 0.10 -0.55 8.28 8.18 2e6pA8 THR 42 HA -0.10 0.09 0.77 -0.75 4.39 4.40 2e6pA8 THR 42 HB -0.14 -0.02 0.05 -0.04 4.32 4.17 2e6pA8 THR 42 HG23 -0.61 -0.00 -0.06 -0.04 1.22 0.50 2e6pA8 TRP 43 H 0.15 0.14 0.08 -0.55 7.97 7.79 2e6pA8 TRP 43 HA -0.07 0.24 0.69 -0.75 4.62 4.73 2e6pA8 TRP 43 HB2 -0.05 -0.01 0.07 -0.04 3.23 3.20 2e6pA8 TRP 43 HB3 0.06 0.00 -0.06 -0.04 3.23 3.19 2e6pA8 TRP 43 HD1 -0.01 0.02 -0.09 -0.04 7.22 7.10 2e6pA8 TRP 43 HE1 0.11 0.04 -0.21 -0.04 10.20 10.10 2e6pA8 TRP 43 HE3 0.27 -0.04 -0.16 -0.04 7.59 7.62 2e6pA8 TRP 43 HZ2 0.06 0.04 -0.70 -0.04 7.44 6.79 2e6pA8 TRP 43 HZ3 0.05 -0.03 -0.20 -0.04 7.13 6.91 2e6pA8 TRP 43 HH2 -0.23 0.05 -0.20 -0.04 7.19 6.77 2e6pA8 TYR 44 H 0.17 0.63 0.48 -0.55 8.29 9.02 2e6pA8 TYR 44 HA 0.01 0.23 0.93 -0.75 4.56 4.97 2e6pA8 TYR 44 HB2 -0.05 -0.02 0.10 -0.04 3.06 3.04 2e6pA8 TYR 44 HB3 -0.03 -0.09 -0.13 -0.04 2.98 2.68 2e6pA8 TYR 44 HD2 -0.05 -0.06 -0.25 -0.04 7.15 6.75 2e6pA8 TYR 44 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 2e6pA8 LYS 45 H 0.03 0.79 0.22 -0.55 8.42 8.91 2e6pA8 LYS 45 HA -0.17 0.42 1.20 -0.75 4.32 5.01 2e6pA8 LYS 45 HB2 -0.77 -0.08 -0.11 -0.04 1.87 0.87 2e6pA8 LYS 45 HB3 -0.25 0.06 0.05 -0.04 1.79 1.61 2e6pA8 LYS 45 HG2 -0.20 -0.01 -0.14 -0.04 1.46 1.07 2e6pA8 LYS 45 HG3 -0.81 -0.01 -0.13 -0.04 1.46 0.48 2e6pA8 LYS 45 HD2 -0.40 -0.03 -0.11 -0.04 1.69 1.11 2e6pA8 LYS 45 HD3 -0.20 -0.02 -0.11 -0.04 1.68 1.31 2e6pA8 LYS 45 HE2 -0.04 -0.04 -0.15 -0.04 2.99 2.71 2e6pA8 LYS 45 HE3 0.04 0.07 -0.24 -0.04 2.99 2.82 2e6pA8 ASP 46 H -0.01 0.46 0.27 -0.55 8.40 8.57 2e6pA8 ASP 46 HA 0.03 0.01 0.36 -0.75 4.63 4.28 2e6pA8 ASP 46 HB2 -0.01 -0.04 -0.06 -0.04 2.71 2.56 2e6pA8 ASP 46 HB3 -0.01 0.14 0.08 -0.04 2.70 2.87 2e6pA8 GLY 47 H 0.03 0.03 -0.37 -0.55 8.43 7.57 2e6pA8 GLY 47 HA2 -0.03 -0.03 0.17 -0.51 4.01 3.60 2e6pA8 GLY 47 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 2e6pA8 GLN 48 H 0.07 0.08 -0.34 -0.55 8.47 7.73 2e6pA8 GLN 48 HA 0.07 0.05 0.71 -0.75 4.36 4.44 2e6pA8 GLN 48 HB2 0.01 0.12 0.02 -0.04 2.15 2.26 2e6pA8 GLN 48 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 2e6pA8 GLN 48 HG2 0.02 0.10 -0.03 -0.04 2.40 2.44 2e6pA8 GLN 48 HG3 0.01 0.25 -0.46 -0.04 2.39 2.15 2e6pA8 GLN 48 HE21 0.01 0.07 -0.00 -0.04 6.97 7.01 2e6pA8 GLN 48 HE22 0.01 -0.08 -0.00 -0.04 7.69 7.58 2e6pA8 LYS 49 H 0.18 0.12 0.10 -0.55 8.42 8.26 2e6pA8 LYS 49 HA 0.04 0.07 0.47 -0.75 4.32 4.14 2e6pA8 LYS 49 HB2 0.26 -0.03 0.11 -0.04 1.87 2.18 2e6pA8 LYS 49 HB3 0.07 -0.01 0.05 -0.04 1.79 1.86 2e6pA8 LYS 49 HG2 -0.03 0.17 -0.07 -0.04 1.46 1.48 2e6pA8 LYS 49 HG3 -0.21 -0.00 0.09 -0.04 1.46 1.29 2e6pA8 LYS 49 HD2 0.08 -0.02 -0.00 -0.04 1.69 1.71 2e6pA8 LYS 49 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 2e6pA8 LYS 49 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 2e6pA8 LYS 49 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 2e6pA8 VAL 50 H -0.12 0.33 0.29 -0.55 8.24 8.19 2e6pA8 VAL 50 HA -0.02 0.14 0.71 -0.75 4.13 4.21 2e6pA8 VAL 50 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 2e6pA8 VAL 50 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.67 2e6pA8 VAL 50 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 2e6pA8 GLU 51 H -0.01 0.15 0.11 -0.55 8.60 8.31 2e6pA8 GLU 51 HA -0.01 0.17 0.89 -0.75 4.29 4.58 2e6pA8 GLU 51 HB2 -0.01 0.04 -0.04 -0.04 2.09 2.04 2e6pA8 GLU 51 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.96 2e6pA8 GLU 51 HG2 -0.01 -0.02 0.11 -0.04 2.34 2.38 2e6pA8 GLU 51 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.18 2e6pA8 GLU 52 H -0.01 0.16 0.12 -0.55 8.60 8.33 2e6pA8 GLU 52 HA -0.02 0.16 0.59 -0.75 4.29 4.26 2e6pA8 GLU 52 HB2 -0.00 -0.03 0.21 -0.04 2.09 2.23 2e6pA8 GLU 52 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 2e6pA8 GLU 52 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 2e6pA8 GLU 52 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 2e6pA8 SER 53 H -0.03 0.56 0.43 -0.55 8.46 8.87 2e6pA8 SER 53 HA -0.02 0.14 0.57 -0.75 4.49 4.43 2e6pA8 SER 53 HB2 -0.01 0.11 -0.40 -0.04 3.95 3.60 2e6pA8 SER 53 HB3 -0.02 -0.13 -0.02 -0.04 3.93 3.71 2e6pA8 GLU 54 H -0.02 0.18 0.14 -0.55 8.60 8.35 2e6pA8 GLU 54 HA -0.03 0.10 0.32 -0.75 4.29 3.92 2e6pA8 GLU 54 HB2 -0.02 0.05 0.05 -0.04 2.09 2.12 2e6pA8 GLU 54 HB3 -0.02 0.02 0.14 -0.04 1.99 2.09 2e6pA8 GLU 54 HG2 -0.02 -0.13 0.10 -0.04 2.34 2.25 2e6pA8 GLU 54 HG3 -0.02 0.06 -0.16 -0.04 2.34 2.18 2e6pA8 LEU 55 H -0.02 0.02 -0.29 -0.55 8.37 7.53 2e6pA8 LEU 55 HA -0.04 0.05 0.48 -0.75 4.35 4.10 2e6pA8 LEU 55 HB2 -0.02 -0.00 0.02 -0.04 1.64 1.60 2e6pA8 LEU 55 HB3 -0.02 0.02 0.07 -0.04 1.64 1.67 2e6pA8 LEU 55 HG -0.02 -0.06 0.02 -0.04 1.64 1.54 2e6pA8 LEU 55 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 2e6pA8 LEU 55 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 2e6pA8 LEU 56 H -0.04 0.20 -0.44 -0.55 8.37 7.55 2e6pA8 LEU 56 HA -0.08 0.23 0.98 -0.75 4.35 4.73 2e6pA8 LEU 56 HB2 -0.02 -0.06 -0.08 -0.04 1.64 1.43 2e6pA8 LEU 56 HB3 -0.04 0.00 0.30 -0.04 1.64 1.87 2e6pA8 LEU 56 HG -0.08 0.08 -0.03 -0.04 1.64 1.57 2e6pA8 LEU 56 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2e6pA8 LEU 56 HD23 -0.09 -0.04 -0.32 -0.04 0.89 0.40 2e6pA8 VAL 57 H -0.12 0.51 0.18 -0.55 8.24 8.27 2e6pA8 VAL 57 HA -0.07 0.13 0.88 -0.75 4.13 4.32 2e6pA8 VAL 57 HB -0.11 -0.09 0.04 -0.04 2.12 1.92 2e6pA8 VAL 57 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 2e6pA8 VAL 57 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.71 2e6pA8 VAL 58 H -0.06 0.22 0.16 -0.55 8.24 8.01 2e6pA8 VAL 58 HA -0.15 0.23 1.06 -0.75 4.13 4.51 2e6pA8 VAL 58 HB 0.02 -0.01 0.09 -0.04 2.12 2.17 2e6pA8 VAL 58 HG13 0.21 0.01 -0.11 -0.04 0.97 1.04 2e6pA8 VAL 58 HG23 -0.13 0.03 -0.30 -0.04 0.95 0.50 2e6pA8 LYS 59 H -0.03 0.47 0.28 -0.55 8.42 8.58 2e6pA8 LYS 59 HA -0.01 0.20 0.96 -0.75 4.32 4.72 2e6pA8 LYS 59 HB2 -0.03 0.01 -0.01 -0.04 1.87 1.80 2e6pA8 LYS 59 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.75 2e6pA8 LYS 59 HG2 -0.05 -0.12 -0.45 -0.04 1.46 0.80 2e6pA8 LYS 59 HG3 -0.05 0.02 -0.12 -0.04 1.46 1.27 2e6pA8 LYS 59 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.57 2e6pA8 LYS 59 HD3 -0.03 0.03 0.00 -0.04 1.68 1.65 2e6pA8 LYS 59 HE2 -0.04 -0.04 -0.18 -0.04 2.99 2.69 2e6pA8 LYS 59 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.81 2e6pA8 MET 60 H -0.03 0.20 0.12 -0.55 8.47 8.22 2e6pA8 MET 60 HA -0.18 0.44 0.96 -0.75 4.52 4.98 2e6pA8 MET 60 HB2 -0.07 0.05 -0.20 -0.04 2.15 1.90 2e6pA8 MET 60 HB3 -0.06 -0.02 0.13 -0.04 2.03 2.04 2e6pA8 MET 60 HG2 -0.18 -0.23 -0.11 -0.04 2.63 2.08 2e6pA8 MET 60 HG3 -0.82 0.08 -0.07 -0.04 2.56 1.71 2e6pA8 MET 60 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 2e6pA8 ASP 61 H -0.09 0.72 0.16 -0.55 8.40 8.64 2e6pA8 ASP 61 HA -0.03 0.18 0.96 -0.75 4.63 4.98 2e6pA8 ASP 61 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 2e6pA8 ASP 61 HB3 -0.01 0.06 0.14 -0.04 2.70 2.85 2e6pA8 GLY 62 H -0.03 0.22 -0.09 -0.55 8.43 7.98 2e6pA8 GLY 62 HA2 -0.00 -0.17 0.43 -0.51 4.01 3.75 2e6pA8 GLY 62 HA3 -0.01 0.13 0.34 -0.51 4.01 3.96 2e6pA8 ARG 63 H 0.00 -0.03 0.08 -0.55 8.46 7.95 2e6pA8 ARG 63 HA 0.07 0.08 0.22 -0.75 4.34 3.95 2e6pA8 ARG 63 HB2 0.01 0.34 0.12 -0.04 1.90 2.33 2e6pA8 ARG 63 HB3 0.01 0.15 0.23 -0.04 1.80 2.15 2e6pA8 ARG 63 HG2 -0.01 -0.20 -0.69 -0.04 1.67 0.74 2e6pA8 ARG 63 HG3 0.01 -0.20 -0.53 -0.04 1.67 0.91 2e6pA8 ARG 63 HD2 -0.01 0.03 -0.16 -0.04 3.22 3.05 2e6pA8 ARG 63 HD3 -0.02 0.16 -0.04 -0.04 3.22 3.28 2e6pA8 LYS 64 H -0.08 -0.11 -0.64 -0.55 8.42 7.04 2e6pA8 LYS 64 HA 0.07 0.42 1.05 -0.75 4.32 5.10 2e6pA8 LYS 64 HB2 -0.02 -0.21 0.13 -0.04 1.87 1.73 2e6pA8 LYS 64 HB3 0.02 -0.04 0.00 -0.04 1.79 1.74 2e6pA8 LYS 64 HG2 0.03 -0.00 -0.06 -0.04 1.46 1.40 2e6pA8 LYS 64 HG3 0.01 0.40 -0.25 -0.04 1.46 1.57 2e6pA8 LYS 64 HD2 0.00 0.06 0.05 -0.04 1.69 1.77 2e6pA8 LYS 64 HD3 0.01 -0.11 -0.01 -0.04 1.68 1.53 2e6pA8 LYS 64 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2e6pA8 LYS 64 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 2e6pA8 HIS 65 H 0.23 0.61 0.08 -0.55 8.41 8.79 2e6pA8 HIS 65 HA 0.20 0.29 1.01 -0.75 4.63 5.38 2e6pA8 HIS 65 HB2 0.12 -0.02 -0.02 -0.04 3.26 3.31 2e6pA8 HIS 65 HB3 0.42 -0.01 -0.12 -0.04 3.20 3.45 2e6pA8 HIS 65 HD2 0.26 0.03 -0.11 -0.04 6.97 7.10 2e6pA8 HIS 65 HE1 0.11 0.04 -0.10 -0.04 7.75 7.76 2e6pA8 ARG 66 H 0.17 0.45 0.17 -0.55 8.46 8.70 2e6pA8 ARG 66 HA 0.07 0.06 0.62 -0.75 4.34 4.33 2e6pA8 ARG 66 HB2 -0.10 0.24 -0.16 -0.04 1.90 1.83 2e6pA8 ARG 66 HB3 0.01 -0.05 -0.14 -0.04 1.80 1.58 2e6pA8 ARG 66 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.45 2e6pA8 ARG 66 HG3 -0.05 -0.10 -0.05 -0.04 1.67 1.44 2e6pA8 ARG 66 HD2 -0.05 -0.06 -0.13 -0.04 3.22 2.95 2e6pA8 ARG 66 HD3 -0.06 0.12 -0.14 -0.04 3.22 3.10 2e6pA8 LEU 67 H -0.53 0.07 -0.00 -0.55 8.37 7.37 2e6pA8 LEU 67 HA -0.51 0.31 1.08 -0.75 4.35 4.48 2e6pA8 LEU 67 HB2 -1.91 -0.08 -0.06 -0.04 1.64 -0.45 2e6pA8 LEU 67 HB3 -0.87 -0.06 0.05 -0.04 1.64 0.71 2e6pA8 LEU 67 HG -0.68 0.06 -0.04 -0.04 1.64 0.94 2e6pA8 LEU 67 HD13 -0.36 -0.03 -0.11 -0.04 0.93 0.39 2e6pA8 LEU 67 HD23 -0.28 -0.00 -0.21 -0.04 0.89 0.36 2e6pA8 ILE 68 H -0.26 0.57 0.28 -0.55 8.25 8.29 2e6pA8 ILE 68 HA -0.24 0.30 1.06 -0.75 4.18 4.54 2e6pA8 ILE 68 HB -0.14 -0.05 0.04 -0.04 1.89 1.70 2e6pA8 ILE 68 HG12 -0.13 0.04 -0.06 -0.04 1.49 1.31 2e6pA8 ILE 68 HG13 -0.16 -0.08 -0.29 -0.04 1.21 0.64 2e6pA8 ILE 68 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.59 2e6pA8 ILE 68 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.63 2e6pA8 LEU 69 H -0.19 0.61 0.30 -0.55 8.37 8.54 2e6pA8 LEU 69 HA -0.12 0.29 0.91 -0.75 4.35 4.68 2e6pA8 LEU 69 HB2 -0.22 -0.12 0.13 -0.04 1.64 1.39 2e6pA8 LEU 69 HB3 -0.12 -0.03 -0.08 -0.04 1.64 1.37 2e6pA8 LEU 69 HG -0.23 0.02 -0.58 -0.04 1.64 0.81 2e6pA8 LEU 69 HD13 -0.23 -0.04 -0.12 -0.04 0.93 0.50 2e6pA8 LEU 69 HD23 -0.05 0.05 0.11 -0.04 0.89 0.96 2e6pA8 PRO 70 HA -0.07 0.06 0.44 -0.51 4.44 4.37 2e6pA8 PRO 70 HB2 -0.04 0.00 -0.04 -0.04 2.28 2.15 2e6pA8 PRO 70 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 2e6pA8 PRO 70 HG2 -0.04 -0.09 0.14 -0.04 2.03 2.00 2e6pA8 PRO 70 HG3 -0.05 0.34 0.11 -0.04 2.03 2.38 2e6pA8 PRO 70 HD2 -0.07 0.36 0.31 -0.04 3.68 4.24 2e6pA8 PRO 70 HD3 -0.08 0.14 0.06 -0.04 3.65 3.73 2e6pA8 GLU 71 H -0.06 0.19 -0.09 -0.55 8.60 8.10 2e6pA8 GLU 71 HA -0.04 0.20 0.78 -0.75 4.29 4.48 2e6pA8 GLU 71 HB2 -0.03 0.04 -0.15 -0.04 2.09 1.91 2e6pA8 GLU 71 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.03 2e6pA8 GLU 71 HG2 -0.01 -0.08 -0.22 -0.04 2.34 1.99 2e6pA8 GLU 71 HG3 -0.02 0.08 -0.02 -0.04 2.34 2.34 2e6pA8 ALA 72 H -0.05 0.53 0.14 -0.55 8.40 8.46 2e6pA8 ALA 72 HA -0.05 0.07 0.59 -0.75 4.34 4.20 2e6pA8 ALA 72 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.31 2e6pA8 LYS 73 H 0.00 0.24 0.24 -0.55 8.42 8.35 2e6pA8 LYS 73 HA 0.01 0.14 0.69 -0.75 4.32 4.41 2e6pA8 LYS 73 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2e6pA8 LYS 73 HB3 0.01 -0.13 0.21 -0.04 1.79 1.84 2e6pA8 LYS 73 HG2 0.00 0.02 -0.03 -0.04 1.46 1.42 2e6pA8 LYS 73 HG3 -0.00 0.14 -0.06 -0.04 1.46 1.49 2e6pA8 LYS 73 HD2 0.01 -0.04 0.05 -0.04 1.69 1.66 2e6pA8 LYS 73 HD3 0.00 0.05 0.01 -0.04 1.68 1.69 2e6pA8 LYS 73 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 2e6pA8 LYS 73 HE3 -0.00 0.07 0.04 -0.04 2.99 3.06 2e6pA8 VAL 74 H 0.02 0.17 0.17 -0.55 8.24 8.06 2e6pA8 VAL 74 HA 0.04 0.24 0.49 -0.75 4.13 4.14 2e6pA8 VAL 74 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 2e6pA8 VAL 74 HG13 0.03 0.03 0.07 -0.04 0.97 1.06 2e6pA8 VAL 74 HG23 0.02 0.00 0.10 -0.04 0.95 1.03 2e6pA8 GLN 75 H 0.03 -0.01 -0.16 -0.55 8.47 7.77 2e6pA8 GLN 75 HA 0.03 0.18 0.42 -0.75 4.36 4.24 2e6pA8 GLN 75 HB2 0.02 -0.08 0.06 -0.04 2.15 2.10 2e6pA8 GLN 75 HB3 0.02 0.08 -0.04 -0.04 2.02 2.04 2e6pA8 GLN 75 HG2 0.02 0.08 0.02 -0.04 2.40 2.47 2e6pA8 GLN 75 HG3 0.02 -0.09 0.04 -0.04 2.39 2.32 2e6pA8 GLN 75 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2e6pA8 GLN 75 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2e6pA8 ASP 76 H 0.05 -0.00 -0.30 -0.55 8.40 7.59 2e6pA8 ASP 76 HA 0.11 0.07 0.24 -0.75 4.63 4.30 2e6pA8 ASP 76 HB2 0.05 -0.07 0.08 -0.04 2.71 2.74 2e6pA8 ASP 76 HB3 0.06 0.10 -0.08 -0.04 2.70 2.74 2e6pA8 SER 77 H 0.08 0.13 -1.17 -0.55 8.46 6.95 2e6pA8 SER 77 HA 0.13 -0.09 0.28 -0.75 4.49 4.06 2e6pA8 SER 77 HB2 0.07 0.13 0.29 -0.04 3.95 4.39 2e6pA8 SER 77 HB3 0.08 -0.15 0.18 -0.04 3.93 4.01 2e6pA8 GLY 78 H 0.22 0.22 0.26 -0.55 8.43 8.59 2e6pA8 GLY 78 HA2 0.11 0.09 0.58 -0.51 4.01 4.28 2e6pA8 GLY 78 HA3 0.10 -0.05 0.35 -0.51 4.01 3.90 2e6pA8 GLU 79 H 0.10 0.13 0.24 -0.55 8.60 8.52 2e6pA8 GLU 79 HA 0.34 0.31 1.24 -0.75 4.29 5.42 2e6pA8 GLU 79 HB2 0.17 0.04 -0.02 -0.04 2.09 2.24 2e6pA8 GLU 79 HB3 0.16 -0.11 0.15 -0.04 1.99 2.15 2e6pA8 GLU 79 HG2 0.29 -0.03 -0.05 -0.04 2.34 2.50 2e6pA8 GLU 79 HG3 0.29 0.14 -0.03 -0.04 2.34 2.70 2e6pA8 PHE 80 H 0.59 0.57 0.41 -0.55 8.34 9.36 2e6pA8 PHE 80 HA 0.23 0.34 1.06 -0.75 4.62 5.49 2e6pA8 PHE 80 HB2 0.40 -0.02 0.11 -0.04 3.15 3.60 2e6pA8 PHE 80 HB3 0.58 -0.06 0.03 -0.04 3.06 3.57 2e6pA8 PHE 80 HD2 0.11 -0.05 -0.17 -0.04 7.28 7.13 2e6pA8 PHE 80 HE2 -0.05 0.11 -0.10 -0.04 7.38 7.29 2e6pA8 PHE 80 HZ -0.05 0.01 -0.08 -0.04 7.32 7.16 2e6pA8 GLU 81 H 0.42 0.23 0.28 -0.55 8.60 8.99 2e6pA8 GLU 81 HA -0.06 0.17 0.60 -0.75 4.29 4.25 2e6pA8 GLU 81 HB2 -0.42 0.10 -0.02 -0.04 2.09 1.71 2e6pA8 GLU 81 HB3 -0.05 -0.04 0.08 -0.04 1.99 1.95 2e6pA8 GLU 81 HG2 -0.27 -0.15 -0.33 -0.04 2.34 1.55 2e6pA8 GLU 81 HG3 -0.88 0.24 0.01 -0.04 2.34 1.66 2e6pA8 CYS 82 H -0.28 0.14 0.06 -0.55 8.50 7.88 2e6pA8 CYS 82 HA -0.96 0.15 0.68 -0.75 4.58 3.70 2e6pA8 CYS 82 HB2 -1.47 0.00 -0.06 -0.04 2.97 1.40 2e6pA8 CYS 82 HB3 -0.42 -0.05 0.14 -0.04 2.97 2.60 2e6pA8 ARG 83 H -0.14 0.41 -0.02 -0.55 8.46 8.15 2e6pA8 ARG 83 HA -0.08 0.02 0.43 -0.75 4.34 3.95 2e6pA8 ARG 83 HB2 0.21 -0.03 0.07 -0.04 1.90 2.11 2e6pA8 ARG 83 HB3 0.24 0.10 0.18 -0.04 1.80 2.28 2e6pA8 ARG 83 HG2 0.01 0.04 -0.04 -0.04 1.67 1.64 2e6pA8 ARG 83 HG3 0.05 -0.02 -0.06 -0.04 1.67 1.60 2e6pA8 ARG 83 HD2 0.12 -0.06 -0.19 -0.04 3.22 3.06 2e6pA8 ARG 83 HD3 0.03 0.04 -0.64 -0.04 3.22 2.60 2e6pA8 THR 84 H -0.04 0.39 0.34 -0.55 8.28 8.42 2e6pA8 THR 84 HA 0.01 0.17 0.82 -0.75 4.39 4.64 2e6pA8 THR 84 HB -0.08 0.03 -0.20 -0.04 4.32 4.03 2e6pA8 THR 84 HG23 -0.02 -0.04 -0.15 -0.04 1.22 0.97 2e6pA8 GLU 85 H 0.33 0.23 0.08 -0.55 8.60 8.69 2e6pA8 GLU 85 HA 0.09 0.05 0.43 -0.75 4.29 4.11 2e6pA8 GLU 85 HB2 0.22 0.02 0.14 -0.04 2.09 2.42 2e6pA8 GLU 85 HB3 0.47 -0.00 0.22 -0.04 1.99 2.65 2e6pA8 GLU 85 HG2 0.19 0.00 0.05 -0.04 2.34 2.54 2e6pA8 GLU 85 HG3 0.10 0.03 -0.04 -0.04 2.34 2.39 2e6pA8 GLY 86 H 0.04 0.44 0.31 -0.55 8.43 8.68 2e6pA8 GLY 86 HA2 0.03 -0.03 0.42 -0.51 4.01 3.91 2e6pA8 GLY 86 HA3 0.02 0.27 0.77 -0.51 4.01 4.55 2e6pA8 VAL 87 H 0.01 0.17 -0.02 -0.55 8.24 7.85 2e6pA8 VAL 87 HA 0.02 0.21 0.87 -0.75 4.13 4.48 2e6pA8 VAL 87 HB 0.04 -0.02 0.19 -0.04 2.12 2.29 2e6pA8 VAL 87 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2e6pA8 VAL 87 HG23 0.03 0.02 -0.03 -0.04 0.95 0.94 2e6pA8 SER 88 H 0.04 0.27 0.20 -0.55 8.46 8.42 2e6pA8 SER 88 HA -0.10 0.27 0.65 -0.75 4.49 4.55 2e6pA8 SER 88 HB2 -0.15 0.04 -0.12 -0.04 3.95 3.68 2e6pA8 SER 88 HB3 -0.19 -0.07 -0.16 -0.04 3.93 3.47 2e6pA8 ALA 89 H -0.21 0.03 0.10 -0.55 8.40 7.77 2e6pA8 ALA 89 HA 0.03 0.27 0.79 -0.75 4.34 4.67 2e6pA8 ALA 89 HB3 -0.17 0.01 0.01 -0.04 1.41 1.22 2e6pA8 PHE 90 H -0.18 0.22 0.06 -0.55 8.34 7.89 2e6pA8 PHE 90 HA 0.03 0.42 0.98 -0.75 4.62 5.30 2e6pA8 PHE 90 HB2 -0.09 -0.10 0.12 -0.04 3.15 3.05 2e6pA8 PHE 90 HB3 -0.00 0.03 0.03 -0.04 3.06 3.08 2e6pA8 PHE 90 HD2 -0.02 -0.05 -0.20 -0.04 7.28 6.96 2e6pA8 PHE 90 HE2 -0.01 0.04 -0.12 -0.04 7.38 7.24 2e6pA8 PHE 90 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.17 2e6pA8 PHE 91 H 0.37 0.63 0.23 -0.55 8.34 9.01 2e6pA8 PHE 91 HA 0.18 0.13 1.01 -0.75 4.62 5.18 2e6pA8 PHE 91 HB2 0.26 -0.08 0.14 -0.04 3.15 3.43 2e6pA8 PHE 91 HB3 0.14 0.05 -0.04 -0.04 3.06 3.17 2e6pA8 PHE 91 HD2 0.25 -0.01 -0.15 -0.04 7.28 7.34 2e6pA8 PHE 91 HE2 0.12 0.02 -0.02 -0.04 7.38 7.46 2e6pA8 PHE 91 HZ 0.15 0.13 0.12 -0.04 7.32 7.68 2e6pA8 GLY 92 H 0.21 0.33 0.03 -0.55 8.43 8.45 2e6pA8 GLY 92 HA2 0.22 0.11 0.76 -0.51 4.01 4.59 2e6pA8 GLY 92 HA3 0.15 0.09 0.47 -0.51 4.01 4.21 2e6pA8 VAL 93 H 0.27 0.50 0.51 -0.55 8.24 8.98 2e6pA8 VAL 93 HA 0.20 0.11 0.77 -0.75 4.13 4.45 2e6pA8 VAL 93 HB 0.25 0.06 0.09 -0.04 2.12 2.47 2e6pA8 VAL 93 HG13 0.13 -0.05 -0.20 -0.04 0.97 0.81 2e6pA8 VAL 93 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.76 2e6pA8 THR 94 H 0.19 0.18 0.07 -0.55 8.28 8.16 2e6pA8 THR 94 HA 0.11 0.08 0.74 -0.75 4.39 4.57 2e6pA8 THR 94 HB 0.06 0.04 0.16 -0.04 4.32 4.55 2e6pA8 THR 94 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.03 2e6pA8 VAL 95 H 0.10 0.18 0.03 -0.55 8.24 8.00 2e6pA8 VAL 95 HA 0.13 0.22 0.65 -0.75 4.13 4.38 2e6pA8 VAL 95 HB 0.07 0.01 -0.05 -0.04 2.12 2.11 2e6pA8 VAL 95 HG13 0.06 -0.02 -0.61 -0.04 0.97 0.36 2e6pA8 VAL 95 HG23 0.08 -0.02 -0.34 -0.04 0.95 0.62 2e6pA8 GLN 96 H 0.07 0.82 0.35 -0.55 8.47 9.16 2e6pA8 GLN 96 HA 0.04 0.08 0.85 -0.75 4.36 4.57 2e6pA8 GLN 96 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 2e6pA8 GLN 96 HB3 0.02 0.07 0.00 -0.04 2.02 2.07 2e6pA8 GLN 96 HG2 0.02 0.00 -0.03 -0.04 2.40 2.35 2e6pA8 GLN 96 HG3 0.04 -0.04 -0.23 -0.04 2.39 2.11 2e6pA8 GLN 96 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.89 2e6pA8 GLN 96 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2e6pA8 ASP 97 H 0.03 0.13 0.19 -0.55 8.40 8.20 2e6pA8 ASP 97 HA 0.02 -0.06 0.49 -0.75 4.63 4.34 2e6pA8 ASP 97 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 2e6pA8 ASP 97 HB3 0.02 -0.08 0.16 -0.04 2.70 2.76 2e6pA8 PRO 98 HA 0.01 0.09 0.42 -0.51 4.44 4.45 2e6pA8 PRO 98 HB2 0.01 0.05 0.18 -0.04 2.28 2.48 2e6pA8 PRO 98 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 2e6pA8 PRO 98 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2e6pA8 PRO 98 HG3 0.01 0.12 0.07 -0.04 2.03 2.19 2e6pA8 PRO 98 HD2 0.02 0.02 0.22 -0.04 3.68 3.89 2e6pA8 PRO 98 HD3 0.02 0.10 0.27 -0.04 3.65 4.00 2e6pA8 SER 99 H 0.01 0.23 0.25 -0.55 8.46 8.40 2e6pA8 SER 99 HA 0.01 0.11 0.56 -0.75 4.49 4.41 2e6pA8 SER 99 HB2 0.01 -0.02 -0.08 -0.04 3.95 3.81 2e6pA8 SER 99 HB3 0.01 -0.08 0.08 -0.04 3.93 3.89 2e6pA8 GLY 100 H 0.01 0.10 0.11 -0.55 8.43 8.10 2e6pA8 GLY 100 HA2 0.00 0.06 0.43 -0.51 4.01 4.00 2e6pA8 GLY 100 HA3 0.00 0.06 0.43 -0.51 4.01 4.00 2e6pA8 PRO 101 HA 0.00 0.15 0.29 -0.51 4.44 4.38 2e6pA8 PRO 101 HB2 0.00 0.06 -0.00 -0.04 2.28 2.30 2e6pA8 PRO 101 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2e6pA8 PRO 101 HG2 0.00 0.06 -0.03 -0.04 2.03 2.01 2e6pA8 PRO 101 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2e6pA8 PRO 101 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2e6pA8 PRO 101 HD3 0.00 0.11 0.16 -0.04 3.65 3.88 2e6pA8 SER 102 H 0.00 -0.02 -0.80 -0.55 8.46 7.10 2e6pA8 SER 102 HA 0.00 -0.01 0.27 -0.75 4.49 4.01 2e6pA8 SER 102 HB2 0.00 -0.04 0.07 -0.04 3.95 3.95 2e6pA8 SER 102 HB3 0.00 0.07 0.10 -0.04 3.93 4.05 2e6pA8 SER 103 H 0.00 0.18 -0.20 -0.55 8.46 7.90 2e6pA8 SER 103 HA 0.00 0.06 0.71 -0.75 4.49 4.51 2e6pA8 SER 103 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2e6pA8 SER 103 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2e6pA8 GLY 104 H 0.00 0.18 0.12 -0.55 8.43 8.18 2e6pA8 GLY 104 HA2 0.00 0.24 0.72 -0.51 4.01 4.46 2e6pA8 GLY 104 HA3 0.00 0.05 0.17 -0.51 4.01 3.72