============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 22.300 18.266 19.203 -99.200 -91.000 TYR 24 0.840 7.621 16.036 18.045 -99.200 -91.000 HIS 28 0.900 12.738 25.583 22.029 -99.200 -91.000 PHE 32 1.000 20.071 18.554 30.419 -99.200 -91.000 TYR 34 0.840 28.347 15.569 32.571 -99.200 -91.000 HIS 38 0.900 36.940 22.435 23.739 -99.200 -91.000 HIS 57 0.900 22.176 23.357 21.294 -99.200 -91.000 PHE 85 1.000 27.824 5.311 39.565 -99.200 -91.000 PHE 93 1.000 22.313 14.730 32.277 -99.200 -91.000 TYR 100 0.840 14.436 24.495 27.052 -99.200 -91.000 TYR 102 0.840 4.705 24.003 33.028 -99.200 -91.000 PHE 118 1.000 29.993 -4.177 24.175 -99.200 -91.000 TYR 121 0.840 25.764 3.745 32.662 -99.200 -91.000 PHE 128 1.000 14.671 6.354 35.237 -99.200 -91.000 PHE 146 1.000 10.038 12.189 30.495 -99.200 -91.000 TRP 151 1.040 12.778 -1.126 22.763 -99.200 -91.000 TRP6 151 1.020 13.431 -2.208 24.745 -99.200 -91.000 TRP 158 1.040 26.443 4.335 11.941 -99.200 -91.000 TRP6 158 1.020 27.270 6.396 11.161 -99.200 -91.000 TYR 163 0.840 12.553 5.997 6.965 -99.200 -91.000 TYR 164 0.840 13.826 10.178 9.661 -99.200 -91.000 TYR 172 0.840 32.021 13.364 5.292 -99.200 -91.000 HIS 173 0.900 29.252 17.975 8.243 -99.200 -91.000 TYR 178 0.840 34.694 7.953 25.001 -99.200 -91.000 HIS 193 0.900 38.208 0.784 18.836 -99.200 -91.000 TYR 202 0.840 22.836 1.249 6.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pg3A1 LYS 2 HA 0.08 -0.06 0.29 -0.75 4.32 3.87 2pg3A1 LYS 2 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 2pg3A1 LYS 2 HB3 0.05 -0.11 0.21 -0.04 1.79 1.90 2pg3A1 LYS 2 HG2 0.14 -0.03 -0.00 -0.04 1.46 1.53 2pg3A1 LYS 2 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 2pg3A1 LYS 2 HD2 -0.09 -0.02 0.05 -0.04 1.69 1.59 2pg3A1 LYS 2 HD3 -0.24 0.17 0.11 -0.04 1.68 1.68 2pg3A1 LYS 2 HE2 -0.11 -0.06 -0.03 -0.04 2.99 2.75 2pg3A1 LYS 2 HE3 -0.10 -0.05 0.01 -0.04 2.99 2.81 2pg3A1 ARG 3 H 0.09 0.12 0.25 -0.55 8.46 8.36 2pg3A1 ARG 3 HA 0.06 0.29 1.20 -0.75 4.34 5.13 2pg3A1 ARG 3 HB2 0.00 0.02 -0.11 -0.04 1.90 1.77 2pg3A1 ARG 3 HB3 -0.05 0.13 0.13 -0.04 1.80 1.97 2pg3A1 ARG 3 HG2 -0.12 -0.01 -0.21 -0.04 1.67 1.29 2pg3A1 ARG 3 HG3 -0.01 -0.08 -0.13 -0.04 1.67 1.41 2pg3A1 ARG 3 HD2 -0.26 -0.08 -0.44 -0.04 3.22 2.39 2pg3A1 ARG 3 HD3 -0.37 -0.11 -0.17 -0.04 3.22 2.53 2pg3A1 ALA 4 H -0.19 0.62 0.42 -0.55 8.40 8.71 2pg3A1 ALA 4 HA -0.29 0.16 1.08 -0.75 4.34 4.54 2pg3A1 ALA 4 HB3 -0.97 -0.00 -0.04 -0.04 1.41 0.35 2pg3A1 VAL 5 H -0.12 0.69 0.39 -0.55 8.24 8.64 2pg3A1 VAL 5 HA -0.00 0.22 0.93 -0.75 4.13 4.53 2pg3A1 VAL 5 HB 0.03 -0.01 0.21 -0.04 2.12 2.30 2pg3A1 VAL 5 HG13 0.06 -0.03 -0.29 -0.04 0.97 0.67 2pg3A1 VAL 5 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 2pg3A1 VAL 6 H -0.09 0.69 0.31 -0.55 8.24 8.61 2pg3A1 VAL 6 HA -0.05 0.19 0.97 -0.75 4.13 4.48 2pg3A1 VAL 6 HB -0.14 -0.03 0.15 -0.04 2.12 2.06 2pg3A1 VAL 6 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 2pg3A1 VAL 6 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.67 2pg3A1 VAL 7 H -0.02 0.60 0.32 -0.55 8.24 8.59 2pg3A1 VAL 7 HA -0.12 0.19 0.92 -0.75 4.13 4.36 2pg3A1 VAL 7 HB 0.02 -0.06 0.28 -0.04 2.12 2.32 2pg3A1 VAL 7 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.90 2pg3A1 VAL 7 HG23 0.08 0.02 -0.02 -0.04 0.95 0.99 2pg3A1 PHE 8 H -0.10 0.79 0.42 -0.55 8.34 8.89 2pg3A1 PHE 8 HA -0.12 -0.00 0.73 -0.75 4.62 4.47 2pg3A1 PHE 8 HB2 -0.24 0.14 -0.17 -0.04 3.15 2.84 2pg3A1 PHE 8 HB3 -0.33 0.03 -0.07 -0.04 3.06 2.65 2pg3A1 PHE 8 HD2 -0.08 0.07 -0.26 -0.04 7.28 6.98 2pg3A1 PHE 8 HE2 0.01 0.13 -0.15 -0.04 7.38 7.33 2pg3A1 PHE 8 HZ -0.02 0.10 -0.06 -0.04 7.32 7.29 2pg3A1 SER 9 H -0.54 -0.03 0.21 -0.55 8.46 7.55 2pg3A1 SER 9 HA -0.23 0.24 0.78 -0.75 4.49 4.53 2pg3A1 SER 9 HB2 -0.16 0.05 0.13 -0.04 3.95 3.94 2pg3A1 SER 9 HB3 -0.15 0.04 -0.02 -0.04 3.93 3.77 2pg3A1 GLY 10 H -1.62 0.04 0.07 -0.55 8.43 6.38 2pg3A1 GLY 10 HA2 -0.58 0.11 0.34 -0.51 4.01 3.37 2pg3A1 GLY 10 HA3 -0.29 0.17 0.59 -0.51 4.01 3.97 2pg3A1 GLY 11 H -0.32 -0.13 -0.25 -0.55 8.43 7.18 2pg3A1 GLY 11 HA2 -0.12 0.19 0.59 -0.51 4.01 4.16 2pg3A1 GLY 11 HA3 -0.15 0.01 0.30 -0.51 4.01 3.65 2pg3A1 GLN 12 H -0.15 0.17 0.05 -0.55 8.47 7.99 2pg3A1 GLN 12 HA -0.21 0.18 0.25 -0.75 4.36 3.84 2pg3A1 GLN 12 HB2 -0.34 0.10 0.02 -0.04 2.15 1.89 2pg3A1 GLN 12 HB3 -0.26 -0.08 0.11 -0.04 2.02 1.75 2pg3A1 GLN 12 HG2 -0.43 0.00 -0.40 -0.04 2.40 1.52 2pg3A1 GLN 12 HG3 -0.75 0.06 -0.09 -0.04 2.39 1.56 2pg3A1 GLN 12 HE21 -2.22 0.05 -0.05 -0.04 6.97 4.71 2pg3A1 GLN 12 HE22 -1.47 0.03 -0.22 -0.04 7.69 5.99 2pg3A1 ASP 13 H -0.16 0.04 -0.07 -0.55 8.40 7.67 2pg3A1 ASP 13 HA -0.14 0.17 0.25 -0.75 4.63 4.15 2pg3A1 ASP 13 HB2 -0.10 -0.11 0.09 -0.04 2.71 2.56 2pg3A1 ASP 13 HB3 -0.08 0.13 0.00 -0.04 2.70 2.71 2pg3A1 SER 14 H -0.13 -0.02 -0.19 -0.55 8.46 7.58 2pg3A1 SER 14 HA -0.01 0.16 0.42 -0.75 4.49 4.31 2pg3A1 SER 14 HB2 -0.02 0.25 0.24 -0.04 3.95 4.39 2pg3A1 SER 14 HB3 -0.11 0.04 0.16 -0.04 3.93 3.98 2pg3A1 THR 15 H -0.08 0.34 -0.27 -0.55 8.28 7.72 2pg3A1 THR 15 HA 0.35 0.07 0.51 -0.75 4.39 4.56 2pg3A1 THR 15 HB -0.01 0.05 -0.01 -0.04 4.32 4.31 2pg3A1 THR 15 HG23 0.11 0.02 -0.15 -0.04 1.22 1.16 2pg3A1 THR 16 H -0.05 0.46 -0.20 -0.55 8.28 7.94 2pg3A1 THR 16 HA 0.00 0.07 0.51 -0.75 4.39 4.22 2pg3A1 THR 16 HB -0.07 0.07 0.08 -0.04 4.32 4.36 2pg3A1 THR 16 HG23 0.01 0.01 -0.10 -0.04 1.22 1.11 2pg3A1 CYS 17 H -0.01 0.43 -0.12 -0.55 8.50 8.25 2pg3A1 CYS 17 HA 0.00 0.07 0.46 -0.75 4.58 4.36 2pg3A1 CYS 17 HB2 0.02 0.08 0.10 -0.04 2.97 3.13 2pg3A1 CYS 17 HB3 0.00 -0.01 -0.10 -0.04 2.97 2.83 2pg3A1 LEU 18 H 0.05 0.46 -0.18 -0.55 8.37 8.15 2pg3A1 LEU 18 HA -0.06 0.01 0.29 -0.75 4.35 3.83 2pg3A1 LEU 18 HB2 -0.07 -0.06 0.05 -0.04 1.64 1.52 2pg3A1 LEU 18 HB3 0.03 0.06 0.11 -0.04 1.64 1.79 2pg3A1 LEU 18 HG -0.12 0.10 -0.32 -0.04 1.64 1.27 2pg3A1 LEU 18 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.59 2pg3A1 LEU 18 HD23 -0.45 -0.02 -0.08 -0.04 0.89 0.30 2pg3A1 ILE 19 H -0.02 0.44 -0.28 -0.55 8.25 7.83 2pg3A1 ILE 19 HA -0.08 0.09 0.34 -0.75 4.18 3.78 2pg3A1 ILE 19 HB -0.03 -0.00 0.11 -0.04 1.89 1.93 2pg3A1 ILE 19 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 2pg3A1 ILE 19 HG13 0.01 0.04 0.02 -0.04 1.21 1.23 2pg3A1 ILE 19 HG23 -0.07 0.00 -0.18 -0.04 0.93 0.64 2pg3A1 ILE 19 HD13 0.05 -0.05 -0.12 -0.04 0.88 0.72 2pg3A1 GLN 20 H -0.16 0.48 -0.16 -0.55 8.47 8.08 2pg3A1 GLN 20 HA -1.02 0.06 0.51 -0.75 4.36 3.15 2pg3A1 GLN 20 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 2pg3A1 GLN 20 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 2pg3A1 GLN 20 HG2 0.03 -0.01 -0.29 -0.04 2.40 2.09 2pg3A1 GLN 20 HG3 0.02 -0.00 -0.02 -0.04 2.39 2.34 2pg3A1 GLN 20 HE21 0.16 0.01 -0.07 -0.04 6.97 7.03 2pg3A1 GLN 20 HE22 0.48 0.02 -0.05 -0.04 7.69 8.09 2pg3A1 ALA 21 H -0.06 0.62 -0.22 -0.55 8.40 8.19 2pg3A1 ALA 21 HA 0.18 -0.03 0.27 -0.75 4.34 4.00 2pg3A1 ALA 21 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.33 2pg3A1 LEU 22 H -0.06 0.49 -0.29 -0.55 8.37 7.96 2pg3A1 LEU 22 HA 0.01 0.03 0.33 -0.75 4.35 3.96 2pg3A1 LEU 22 HB2 -0.07 0.11 0.09 -0.04 1.64 1.73 2pg3A1 LEU 22 HB3 -0.03 0.02 0.00 -0.04 1.64 1.59 2pg3A1 LEU 22 HG -0.06 -0.05 -0.07 -0.04 1.64 1.42 2pg3A1 LEU 22 HD13 -0.07 0.01 -0.20 -0.04 0.93 0.63 2pg3A1 LEU 22 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.58 2pg3A1 GLN 23 H -0.12 0.29 -0.32 -0.55 8.47 7.78 2pg3A1 GLN 23 HA -0.01 0.10 0.74 -0.75 4.36 4.44 2pg3A1 GLN 23 HB2 -0.10 0.12 0.15 -0.04 2.15 2.28 2pg3A1 GLN 23 HB3 0.07 -0.08 0.04 -0.04 2.02 2.01 2pg3A1 GLN 23 HG2 -0.16 0.12 0.05 -0.04 2.40 2.37 2pg3A1 GLN 23 HG3 0.14 -0.08 0.04 -0.04 2.39 2.45 2pg3A1 GLN 23 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2pg3A1 GLN 23 HE22 -0.02 0.03 -0.08 -0.04 7.69 7.58 2pg3A1 ASP 24 H 0.01 0.26 -0.15 -0.55 8.40 7.97 2pg3A1 ASP 24 HA -0.09 0.07 0.35 -0.75 4.63 4.20 2pg3A1 ASP 24 HB2 -0.04 0.00 -0.01 -0.04 2.71 2.62 2pg3A1 ASP 24 HB3 -0.31 -0.08 -0.00 -0.04 2.70 2.26 2pg3A1 TYR 25 H 0.10 0.48 -0.06 -0.55 8.29 8.27 2pg3A1 TYR 25 HA -0.00 0.12 0.84 -0.75 4.56 4.77 2pg3A1 TYR 25 HB2 -0.01 0.06 -0.07 -0.04 3.06 2.99 2pg3A1 TYR 25 HB3 -0.01 0.04 0.08 -0.04 2.98 3.06 2pg3A1 TYR 25 HD2 -0.01 0.06 -0.26 -0.04 7.15 6.89 2pg3A1 TYR 25 HE2 0.01 -0.05 -0.16 -0.04 6.85 6.61 2pg3A1 ASP 26 H 0.12 0.60 0.33 -0.55 8.40 8.91 2pg3A1 ASP 26 HA 0.03 0.11 0.62 -0.75 4.63 4.64 2pg3A1 ASP 26 HB2 0.04 0.12 0.12 -0.04 2.71 2.95 2pg3A1 ASP 26 HB3 0.02 -0.09 0.12 -0.04 2.70 2.71 2pg3A1 ASP 27 H 0.11 0.25 0.08 -0.55 8.40 8.30 2pg3A1 ASP 27 HA 0.04 0.16 0.90 -0.75 4.63 4.98 2pg3A1 ASP 27 HB2 0.04 0.02 -0.24 -0.04 2.71 2.49 2pg3A1 ASP 27 HB3 0.05 -0.08 0.01 -0.04 2.70 2.63 2pg3A1 VAL 28 H 0.02 0.25 0.18 -0.55 8.24 8.14 2pg3A1 VAL 28 HA -0.01 0.31 1.10 -0.75 4.13 4.77 2pg3A1 VAL 28 HB -0.06 -0.02 0.01 -0.04 2.12 2.01 2pg3A1 VAL 28 HG13 -0.11 -0.01 -0.21 -0.04 0.97 0.60 2pg3A1 VAL 28 HG23 -0.00 0.01 -0.42 -0.04 0.95 0.49 2pg3A1 HIS 29 H 0.11 0.69 0.39 -0.55 8.41 9.05 2pg3A1 HIS 29 HA -0.06 0.12 0.98 -0.75 4.63 4.92 2pg3A1 HIS 29 HB2 0.09 0.02 0.09 -0.04 3.26 3.43 2pg3A1 HIS 29 HB3 0.16 -0.02 -0.06 -0.04 3.20 3.24 2pg3A1 HIS 29 HD2 -0.02 -0.07 -0.39 -0.04 6.97 6.44 2pg3A1 HIS 29 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.62 2pg3A1 CYS 30 H -0.21 0.59 0.36 -0.55 8.50 8.69 2pg3A1 CYS 30 HA -0.27 0.20 1.00 -0.75 4.58 4.77 2pg3A1 CYS 30 HB2 -0.89 -0.00 0.19 -0.04 2.97 2.22 2pg3A1 CYS 30 HB3 -0.84 -0.05 0.02 -0.04 2.97 2.06 2pg3A1 ILE 31 H -0.27 0.70 0.37 -0.55 8.25 8.50 2pg3A1 ILE 31 HA -0.39 0.34 0.85 -0.75 4.18 4.23 2pg3A1 ILE 31 HB -0.65 0.04 -0.10 -0.04 1.89 1.14 2pg3A1 ILE 31 HG12 -1.03 -0.09 -0.22 -0.04 1.49 0.11 2pg3A1 ILE 31 HG13 -0.56 0.08 0.00 -0.04 1.21 0.70 2pg3A1 ILE 31 HG23 -0.34 -0.02 -0.08 -0.04 0.93 0.46 2pg3A1 ILE 31 HD13 -0.33 -0.01 -0.15 -0.04 0.88 0.35 2pg3A1 THR 32 H -0.26 0.75 0.37 -0.55 8.28 8.59 2pg3A1 THR 32 HA -0.33 0.16 1.01 -0.75 4.39 4.48 2pg3A1 THR 32 HB 0.04 -0.02 0.12 -0.04 4.32 4.43 2pg3A1 THR 32 HG23 -0.07 -0.05 -0.15 -0.04 1.22 0.91 2pg3A1 PHE 33 H -0.35 0.19 0.11 -0.55 8.34 7.73 2pg3A1 PHE 33 HA -0.11 0.29 0.92 -0.75 4.62 4.97 2pg3A1 PHE 33 HB2 -0.86 -0.05 0.15 -0.04 3.15 2.35 2pg3A1 PHE 33 HB3 -0.32 0.01 -0.02 -0.04 3.06 2.69 2pg3A1 PHE 33 HD2 -0.44 0.01 -0.05 -0.04 7.28 6.77 2pg3A1 PHE 33 HE2 -0.07 0.02 -0.10 -0.04 7.38 7.19 2pg3A1 PHE 33 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 2pg3A1 ASP 34 H 0.07 0.73 0.25 -0.55 8.40 8.90 2pg3A1 ASP 34 HA -0.06 0.04 0.63 -0.75 4.63 4.48 2pg3A1 ASP 34 HB2 -0.04 0.06 -0.10 -0.04 2.71 2.58 2pg3A1 ASP 34 HB3 0.01 0.06 -0.01 -0.04 2.70 2.73 2pg3A1 TYR 35 H -0.25 0.19 0.16 -0.55 8.29 7.84 2pg3A1 TYR 35 HA 0.04 0.17 0.78 -0.75 4.56 4.80 2pg3A1 TYR 35 HB2 0.05 0.03 0.13 -0.04 3.06 3.23 2pg3A1 TYR 35 HB3 0.09 0.07 -0.20 -0.04 2.98 2.89 2pg3A1 TYR 35 HD2 0.08 0.03 -0.10 -0.04 7.15 7.11 2pg3A1 TYR 35 HE2 0.10 0.04 -0.00 -0.04 6.85 6.95 2pg3A1 GLY 36 H -0.12 -0.00 -0.07 -0.55 8.43 7.69 2pg3A1 GLY 36 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 2pg3A1 GLY 36 HA3 -0.03 0.27 0.77 -0.51 4.01 4.51 2pg3A1 GLN 37 H -0.44 0.16 -0.13 -0.55 8.47 7.51 2pg3A1 GLN 37 HA -0.34 0.07 0.36 -0.75 4.36 3.70 2pg3A1 GLN 37 HB2 -0.24 -0.40 0.02 -0.04 2.15 1.49 2pg3A1 GLN 37 HB3 -0.13 -0.14 -0.07 -0.04 2.02 1.63 2pg3A1 GLN 37 HG2 -0.17 0.02 -0.01 -0.04 2.40 2.20 2pg3A1 GLN 37 HG3 -0.17 0.09 -0.05 -0.04 2.39 2.21 2pg3A1 GLN 37 HE21 -0.14 -0.01 0.06 -0.04 6.97 6.85 2pg3A1 GLN 37 HE22 -0.14 -0.00 0.03 -0.04 7.69 7.54 2pg3A1 ARG 38 H -0.06 -0.03 -0.37 -0.55 8.46 7.44 2pg3A1 ARG 38 HA 0.02 0.21 0.57 -0.75 4.34 4.39 2pg3A1 ARG 38 HB2 -0.08 -0.05 0.01 -0.04 1.90 1.73 2pg3A1 ARG 38 HB3 -0.08 -0.09 0.06 -0.04 1.80 1.66 2pg3A1 ARG 38 HG2 -0.09 -0.10 -0.32 -0.04 1.67 1.12 2pg3A1 ARG 38 HG3 -0.08 0.08 -0.12 -0.04 1.67 1.50 2pg3A1 ARG 38 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2pg3A1 ARG 38 HD3 -0.01 0.23 -0.10 -0.04 3.22 3.29 2pg3A1 HIS 39 H -0.14 0.22 0.20 -0.55 8.41 8.15 2pg3A1 HIS 39 HA -0.04 0.11 -0.09 -0.75 4.63 3.86 2pg3A1 HIS 39 HB2 -0.02 -0.07 0.21 -0.04 3.26 3.34 2pg3A1 HIS 39 HB3 -0.03 0.36 0.47 -0.04 3.20 3.95 2pg3A1 HIS 39 HD2 -0.02 -0.00 0.00 -0.04 6.97 6.91 2pg3A1 HIS 39 HE1 -0.01 0.10 -0.05 -0.04 7.75 7.75 2pg3A1 ARG 40 H 0.07 0.26 0.10 -0.55 8.46 8.33 2pg3A1 ARG 40 HA -0.05 0.07 0.31 -0.75 4.34 3.92 2pg3A1 ALA 41 H -0.10 0.09 -0.21 -0.55 8.40 7.63 2pg3A1 ALA 41 HA -0.10 0.11 0.33 -0.75 4.34 3.92 2pg3A1 ALA 41 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 2pg3A1 GLU 42 H -0.78 0.08 -0.07 -0.55 8.60 7.29 2pg3A1 GLU 42 HA -0.16 0.12 0.48 -0.75 4.29 3.97 2pg3A1 GLU 42 HB2 -0.18 -0.13 0.06 -0.04 2.09 1.80 2pg3A1 GLU 42 HB3 -0.11 0.08 0.03 -0.04 1.99 1.94 2pg3A1 GLU 42 HG2 -0.34 0.03 0.02 -0.04 2.34 2.00 2pg3A1 GLU 42 HG3 -0.64 -0.08 -0.04 -0.04 2.34 1.54 2pg3A1 ILE 43 H -0.18 0.46 -0.07 -0.55 8.25 7.91 2pg3A1 ILE 43 HA -0.09 0.03 0.39 -0.75 4.18 3.75 2pg3A1 ILE 43 HB -0.11 0.14 0.03 -0.04 1.89 1.92 2pg3A1 ILE 43 HG12 -0.09 0.03 -0.06 -0.04 1.49 1.33 2pg3A1 ILE 43 HG13 -0.10 -0.11 -0.03 -0.04 1.21 0.92 2pg3A1 ILE 43 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.62 2pg3A1 ILE 43 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.58 2pg3A1 GLU 44 H -0.12 0.62 -0.10 -0.55 8.60 8.45 2pg3A1 GLU 44 HA -0.12 0.01 0.43 -0.75 4.29 3.86 2pg3A1 VAL 45 H -0.09 0.36 -0.19 -0.55 8.24 7.78 2pg3A1 VAL 45 HA -0.02 0.05 0.56 -0.75 4.13 3.96 2pg3A1 VAL 45 HB -0.04 0.03 0.21 -0.04 2.12 2.28 2pg3A1 VAL 45 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.90 2pg3A1 VAL 45 HG23 -0.03 0.06 0.01 -0.04 0.95 0.94 2pg3A1 ALA 46 H -0.03 0.58 0.04 -0.55 8.40 8.44 2pg3A1 ALA 46 HA 0.13 0.02 0.43 -0.75 4.34 4.17 2pg3A1 ALA 46 HB3 0.06 0.01 -0.01 -0.04 1.41 1.42 2pg3A1 GLN 47 H -0.08 0.50 -0.33 -0.55 8.47 8.02 2pg3A1 GLN 47 HA -0.03 0.00 0.63 -0.75 4.36 4.21 2pg3A1 GLN 47 HB2 -0.16 0.10 0.16 -0.04 2.15 2.21 2pg3A1 GLN 47 HB3 -0.17 -0.01 -0.00 -0.04 2.02 1.80 2pg3A1 GLN 47 HG2 -1.20 -0.04 -0.06 -0.04 2.40 1.06 2pg3A1 GLN 47 HG3 -0.53 0.10 -0.08 -0.04 2.39 1.84 2pg3A1 GLN 47 HE21 -0.16 -0.03 0.00 -0.04 6.97 6.74 2pg3A1 GLN 47 HE22 -0.30 0.12 -0.00 -0.04 7.69 7.47 2pg3A1 GLU 48 H -0.03 0.54 -0.03 -0.55 8.60 8.54 2pg3A1 GLU 48 HA -0.02 0.01 0.46 -0.75 4.29 3.98 2pg3A1 LEU 49 H 0.05 0.55 -0.12 -0.55 8.37 8.30 2pg3A1 LEU 49 HA 0.02 0.03 0.32 -0.75 4.35 3.97 2pg3A1 LEU 49 HB2 0.10 0.06 0.09 -0.04 1.64 1.84 2pg3A1 LEU 49 HB3 0.21 0.06 0.15 -0.04 1.64 2.02 2pg3A1 LEU 49 HG 0.17 -0.04 -0.19 -0.04 1.64 1.54 2pg3A1 LEU 49 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.93 2pg3A1 LEU 49 HD23 0.15 0.01 -0.01 -0.04 0.89 1.00 2pg3A1 SER 50 H 0.07 0.46 -0.20 -0.55 8.46 8.25 2pg3A1 SER 50 HA -0.19 0.01 0.36 -0.75 4.49 3.92 2pg3A1 SER 50 HB2 -0.40 -0.04 0.00 -0.04 3.95 3.47 2pg3A1 SER 50 HB3 -0.35 -0.01 0.08 -0.04 3.93 3.61 2pg3A1 GLN 51 H -0.02 0.63 -0.04 -0.55 8.47 8.50 2pg3A1 GLN 51 HA -0.05 0.12 0.46 -0.75 4.36 4.13 2pg3A1 GLN 51 HB2 -0.03 0.07 0.12 -0.04 2.15 2.27 2pg3A1 GLN 51 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 2pg3A1 GLN 51 HG2 -0.04 0.02 -0.07 -0.04 2.40 2.28 2pg3A1 GLN 51 HG3 -0.04 0.00 0.00 -0.04 2.39 2.32 2pg3A1 GLN 51 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.82 2pg3A1 GLN 51 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.62 2pg3A1 LYS 52 H -0.03 0.68 -0.19 -0.55 8.42 8.32 2pg3A1 LYS 52 HA -0.04 0.01 0.29 -0.75 4.32 3.83 2pg3A1 LYS 52 HB2 -0.04 0.03 0.09 -0.04 1.87 1.90 2pg3A1 LYS 52 HB3 -0.05 0.02 0.05 -0.04 1.79 1.77 2pg3A1 LEU 53 H -0.05 0.44 -0.18 -0.55 8.37 8.04 2pg3A1 LEU 53 HA -0.03 0.05 0.63 -0.75 4.35 4.25 2pg3A1 LEU 53 HB2 -0.07 -0.00 0.11 -0.04 1.64 1.63 2pg3A1 LEU 53 HB3 -0.05 -0.04 -0.00 -0.04 1.64 1.51 2pg3A1 LEU 53 HG -0.01 0.09 0.01 -0.04 1.64 1.69 2pg3A1 LEU 53 HD13 0.03 -0.05 -0.12 -0.04 0.93 0.74 2pg3A1 LEU 53 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2pg3A1 GLY 54 H -0.06 0.37 -0.37 -0.55 8.43 7.82 2pg3A1 GLY 54 HA2 -0.04 0.02 0.26 -0.51 4.01 3.74 2pg3A1 GLY 54 HA3 -0.04 0.15 0.85 -0.51 4.01 4.46 2pg3A1 ALA 55 H -0.11 0.45 0.07 -0.55 8.40 8.27 2pg3A1 ALA 55 HA -0.10 0.06 0.49 -0.75 4.34 4.04 2pg3A1 ALA 55 HB3 -0.20 -0.04 -0.04 -0.04 1.41 1.09 2pg3A1 ALA 56 H -0.08 0.51 0.40 -0.55 8.40 8.68 2pg3A1 ALA 56 HA -0.07 0.13 0.65 -0.75 4.34 4.30 2pg3A1 ALA 56 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 2pg3A1 ALA 57 H -0.26 0.28 0.12 -0.55 8.40 8.00 2pg3A1 ALA 57 HA -0.14 0.12 0.36 -0.75 4.34 3.93 2pg3A1 ALA 57 HB3 -0.45 0.03 -0.03 -0.04 1.41 0.93 2pg3A1 HIS 58 H -0.01 0.25 0.05 -0.55 8.41 8.14 2pg3A1 HIS 58 HA -0.15 0.19 0.80 -0.75 4.63 4.71 2pg3A1 HIS 58 HB2 -0.15 0.06 -0.17 -0.04 3.26 2.96 2pg3A1 HIS 58 HB3 -0.10 -0.01 0.11 -0.04 3.20 3.16 2pg3A1 HIS 58 HD2 -0.13 0.12 -0.71 -0.04 6.97 6.20 2pg3A1 HIS 58 HE1 0.33 -0.03 -0.39 -0.04 7.75 7.62 2pg3A1 LYS 59 H -0.12 0.60 0.25 -0.55 8.42 8.59 2pg3A1 LYS 59 HA -0.01 0.12 0.84 -0.75 4.32 4.51 2pg3A1 LYS 59 HB2 -0.01 0.04 0.05 -0.04 1.87 1.91 2pg3A1 LYS 59 HB3 -0.54 0.01 0.17 -0.04 1.79 1.39 2pg3A1 LYS 59 HG2 -0.14 0.01 -0.09 -0.04 1.46 1.20 2pg3A1 LYS 59 HG3 -0.14 -0.07 -0.40 -0.04 1.46 0.81 2pg3A1 LYS 59 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 2pg3A1 LYS 59 HD3 0.11 0.04 -0.01 -0.04 1.68 1.78 2pg3A1 LYS 59 HE2 0.08 -0.00 -0.05 -0.04 2.99 2.98 2pg3A1 LYS 59 HE3 0.01 -0.01 -0.16 -0.04 2.99 2.79 2pg3A1 VAL 60 H -0.04 0.26 0.19 -0.55 8.24 8.10 2pg3A1 VAL 60 HA -0.09 0.15 0.97 -0.75 4.13 4.40 2pg3A1 VAL 60 HB -0.06 0.02 0.14 -0.04 2.12 2.17 2pg3A1 VAL 60 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 2pg3A1 VAL 60 HG23 -0.15 0.02 -0.14 -0.04 0.95 0.64 2pg3A1 LEU 61 H -0.11 0.75 0.31 -0.55 8.37 8.78 2pg3A1 LEU 61 HA 0.02 0.16 0.88 -0.75 4.35 4.66 2pg3A1 LEU 61 HB2 -0.03 0.02 -0.16 -0.04 1.64 1.43 2pg3A1 LEU 61 HB3 0.15 -0.06 0.05 -0.04 1.64 1.73 2pg3A1 LEU 61 HG 0.15 0.02 -0.21 -0.04 1.64 1.55 2pg3A1 LEU 61 HD13 0.07 0.01 0.00 -0.04 0.93 0.97 2pg3A1 LEU 61 HD23 0.24 0.00 -0.10 -0.04 0.89 0.99 2pg3A1 ASP 62 H 0.05 0.22 0.15 -0.55 8.40 8.27 2pg3A1 ASP 62 HA 0.07 0.16 0.75 -0.75 4.63 4.86 2pg3A1 ASP 62 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 2pg3A1 ASP 62 HB3 0.04 0.05 0.24 -0.04 2.70 2.99 2pg3A1 VAL 63 H 0.16 0.49 0.15 -0.55 8.24 8.50 2pg3A1 VAL 63 HA 0.09 0.21 0.84 -0.75 4.13 4.53 2pg3A1 VAL 63 HB 0.12 -0.02 0.12 -0.04 2.12 2.30 2pg3A1 VAL 63 HG13 0.19 0.07 -0.23 -0.04 0.97 0.96 2pg3A1 VAL 63 HG23 0.32 -0.02 -0.18 -0.04 0.95 1.02 2pg3A1 GLY 64 H 0.08 0.22 -0.24 -0.55 8.43 7.95 2pg3A1 GLY 64 HA2 0.12 0.07 0.43 -0.51 4.01 4.12 2pg3A1 GLY 64 HA3 0.07 0.10 0.32 -0.51 4.01 4.00 2pg3A1 LEU 65 H 0.04 0.09 -0.53 -0.55 8.37 7.42 2pg3A1 LEU 65 HA 0.01 0.12 0.52 -0.75 4.35 4.23 2pg3A1 LEU 65 HB2 -0.00 0.07 0.05 -0.04 1.64 1.72 2pg3A1 LEU 65 HB3 0.01 0.01 0.03 -0.04 1.64 1.66 2pg3A1 LEU 65 HG -0.03 0.04 -0.34 -0.04 1.64 1.27 2pg3A1 LEU 65 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.86 2pg3A1 LEU 65 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2pg3A1 LEU 66 H -0.01 0.36 -0.16 -0.55 8.37 8.00 2pg3A1 LEU 66 HA -0.10 0.10 0.55 -0.75 4.35 4.14 2pg3A1 LEU 66 HB2 -0.11 0.13 0.15 -0.04 1.64 1.76 2pg3A1 LEU 66 HB3 -0.23 -0.00 -0.10 -0.04 1.64 1.26 2pg3A1 LEU 66 HG -0.11 -0.01 0.07 -0.04 1.64 1.55 2pg3A1 LEU 66 HD13 -0.35 -0.01 0.02 -0.04 0.93 0.55 2pg3A1 LEU 66 HD23 -0.22 0.01 0.01 -0.04 0.89 0.65 2pg3A1 ASN 67 H 0.00 0.21 -0.21 -0.55 8.53 7.99 2pg3A1 ASN 67 HA -0.02 0.03 0.48 -0.75 4.76 4.50 2pg3A1 ASN 67 HB2 0.04 0.18 0.09 -0.04 2.88 3.14 2pg3A1 ASN 67 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 2pg3A1 ASN 67 HD21 0.20 0.65 0.26 -0.04 7.03 8.09 2pg3A1 ASN 67 HD22 0.09 -0.04 0.10 -0.04 7.74 7.85 2pg3A1 GLU 68 H -0.01 0.21 -0.36 -0.55 8.60 7.89 2pg3A1 GLU 68 HA -0.01 0.05 0.56 -0.75 4.29 4.14 2pg3A1 GLU 68 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 2pg3A1 GLU 68 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.96 2pg3A1 LEU 69 H -0.05 0.33 -0.47 -0.55 8.37 7.64 2pg3A1 LEU 69 HA -0.04 0.14 0.59 -0.75 4.35 4.30 2pg3A1 LEU 69 HB2 -0.10 0.12 0.14 -0.04 1.64 1.75 2pg3A1 LEU 69 HB3 -0.08 -0.06 0.12 -0.04 1.64 1.58 2pg3A1 LEU 69 HG -0.05 0.12 -0.03 -0.04 1.64 1.64 2pg3A1 LEU 69 HD13 -0.07 -0.04 -0.03 -0.04 0.93 0.75 2pg3A1 LEU 69 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 2pg3A1 ALA 70 H -0.04 0.18 -0.29 -0.55 8.40 7.70 2pg3A1 ALA 70 HA -0.05 0.16 0.54 -0.75 4.34 4.24 2pg3A1 ALA 70 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2pg3A1 THR 71 H 0.01 0.23 0.16 -0.55 8.28 8.13 2pg3A1 THR 71 HA 0.00 0.08 0.32 -0.75 4.39 4.04 2pg3A1 THR 71 HB 0.03 0.15 0.17 -0.04 4.32 4.62 2pg3A1 THR 71 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 2pg3A1 SER 72 H 0.01 0.29 -0.05 -0.55 8.46 8.17 2pg3A1 SER 72 HA 0.01 0.07 0.53 -0.75 4.49 4.34 2pg3A1 SER 72 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.90 2pg3A1 SER 72 HB3 0.01 0.05 0.08 -0.04 3.93 4.04 2pg3A1 SER 73 H -0.00 0.17 -0.30 -0.55 8.46 7.78 2pg3A1 SER 73 HA 0.00 -0.00 0.42 -0.75 4.49 4.16 2pg3A1 SER 73 HB2 -0.01 0.25 0.05 -0.04 3.95 4.20 2pg3A1 SER 73 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.90 2pg3A1 LEU 74 H -0.01 0.55 -0.09 -0.55 8.37 8.28 2pg3A1 LEU 74 HA -0.00 0.02 0.35 -0.75 4.35 3.97 2pg3A1 LEU 74 HB2 -0.00 0.03 0.03 -0.04 1.64 1.66 2pg3A1 LEU 74 HB3 -0.00 -0.03 -0.10 -0.04 1.64 1.47 2pg3A1 LEU 74 HG -0.01 0.19 -0.14 -0.04 1.64 1.63 2pg3A1 LEU 74 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 2pg3A1 LEU 74 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.79 2pg3A1 THR 75 H 0.00 0.62 -0.16 -0.55 8.28 8.19 2pg3A1 THR 75 HA 0.00 0.22 0.47 -0.75 4.39 4.32 2pg3A1 THR 75 HB 0.00 -0.08 0.02 -0.04 4.32 4.22 2pg3A1 THR 75 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 2pg3A1 ARG 76 H 0.00 0.44 -0.23 -0.55 8.46 8.11 2pg3A1 ARG 76 HA 0.00 -0.02 0.56 -0.75 4.34 4.13 2pg3A1 ARG 76 HB2 0.00 0.12 0.19 -0.04 1.90 2.17 2pg3A1 ARG 76 HB3 0.00 0.16 0.20 -0.04 1.80 2.11 2pg3A1 ARG 76 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 2pg3A1 ARG 76 HG3 0.00 -0.06 0.07 -0.04 1.67 1.64 2pg3A1 ARG 76 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.11 2pg3A1 ARG 76 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2pg3A1 ASP 77 H -0.00 0.61 -0.10 -0.55 8.40 8.36 2pg3A1 ASP 77 HA 0.00 0.06 0.66 -0.75 4.63 4.59 2pg3A1 SER 78 H 0.00 0.31 -0.88 -0.55 8.46 7.34 2pg3A1 SER 78 HA 0.00 0.08 0.23 -0.75 4.49 4.04 2pg3A1 ILE 79 H -0.00 0.55 -0.23 -0.55 8.25 8.02 2pg3A1 ILE 79 HA -0.00 0.12 0.72 -0.75 4.18 4.26 2pg3A1 ILE 79 HB -0.00 0.01 -0.06 -0.04 1.89 1.79 2pg3A1 ILE 79 HG12 -0.00 0.09 -0.09 -0.04 1.49 1.45 2pg3A1 ILE 79 HG13 -0.01 -0.08 -0.03 -0.04 1.21 1.06 2pg3A1 ILE 79 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 2pg3A1 ILE 79 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 2pg3A1 PRO 80 HA 0.00 0.04 0.71 -0.51 4.44 4.68 2pg3A1 PRO 80 HB2 -0.00 -0.01 -0.07 -0.04 2.28 2.16 2pg3A1 PRO 80 HB3 -0.00 0.00 0.06 -0.04 2.02 2.05 2pg3A1 PRO 80 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2pg3A1 PRO 80 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2pg3A1 PRO 80 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 2pg3A1 PRO 80 HD3 -0.00 0.26 0.14 -0.04 3.65 4.01 2pg3A1 VAL 81 H 0.00 0.18 0.18 -0.55 8.24 8.05 2pg3A1 VAL 81 HA 0.00 0.15 0.68 -0.75 4.13 4.21 2pg3A1 VAL 81 HB 0.00 -0.04 -0.00 -0.04 2.12 2.04 2pg3A1 VAL 81 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2pg3A1 VAL 81 HG23 0.00 0.05 -0.20 -0.04 0.95 0.76 2pg3A1 PRO 82 HA 0.00 0.03 0.65 -0.51 4.44 4.61 2pg3A1 PRO 82 HB2 0.00 0.07 0.00 -0.04 2.28 2.31 2pg3A1 PRO 82 HB3 0.00 -0.00 0.08 -0.04 2.02 2.05 2pg3A1 PRO 82 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 2pg3A1 PRO 82 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2pg3A1 PRO 82 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 2pg3A1 PRO 82 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 2pg3A1 ASP 83 H 0.00 0.07 0.11 -0.55 8.40 8.03 2pg3A1 ASP 83 HA 0.00 0.17 0.36 -0.75 4.63 4.41 2pg3A1 ASN 93 HA 0.04 -0.01 0.22 -0.75 4.76 4.25 2pg3A1 THR 94 H 0.07 0.12 0.11 -0.55 8.28 8.04 2pg3A1 THR 94 HA 0.03 0.15 0.80 -0.75 4.39 4.61 2pg3A1 THR 94 HB 0.03 0.02 0.17 -0.04 4.32 4.50 2pg3A1 THR 94 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 2pg3A1 PHE 95 H 0.18 0.09 -0.12 -0.55 8.34 7.94 2pg3A1 PHE 95 HA 0.00 0.03 0.43 -0.75 4.62 4.34 2pg3A1 PHE 95 HB2 0.01 -0.02 0.07 -0.04 3.15 3.16 2pg3A1 PHE 95 HB3 -0.01 0.05 0.08 -0.04 3.06 3.14 2pg3A1 PHE 95 HD2 0.02 0.02 -0.09 -0.04 7.28 7.18 2pg3A1 PHE 95 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.32 2pg3A1 PHE 95 HZ -0.00 -0.10 -0.04 -0.04 7.32 7.14 2pg3A1 VAL 96 H -0.77 0.14 0.16 -0.55 8.24 7.22 2pg3A1 VAL 96 HA -0.45 0.28 0.79 -0.75 4.13 4.00 2pg3A1 VAL 96 HB -0.34 -0.13 0.05 -0.04 2.12 1.66 2pg3A1 VAL 96 HG13 -0.25 0.06 -0.09 -0.04 0.97 0.64 2pg3A1 VAL 96 HG23 -0.16 0.08 -0.34 -0.04 0.95 0.49 2pg3A1 PRO 97 HA -0.26 -0.03 0.61 -0.51 4.44 4.25 2pg3A1 PRO 97 HB2 -0.04 0.02 -0.00 -0.04 2.28 2.21 2pg3A1 PRO 97 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 2pg3A1 PRO 97 HG2 -0.13 0.04 0.05 -0.04 2.03 1.95 2pg3A1 PRO 97 HG3 -0.03 0.10 0.05 -0.04 2.03 2.11 2pg3A1 PRO 97 HD2 -0.24 0.21 0.21 -0.04 3.68 3.82 2pg3A1 PRO 97 HD3 -0.22 0.15 0.04 -0.04 3.65 3.59 2pg3A1 GLY 98 H -0.11 0.08 0.19 -0.55 8.43 8.05 2pg3A1 GLY 98 HA2 -0.20 -0.07 0.35 -0.51 4.01 3.58 2pg3A1 GLY 98 HA3 -0.16 0.18 0.22 -0.51 4.01 3.74 2pg3A1 ARG 99 H -0.31 0.14 -0.11 -0.55 8.46 7.63 2pg3A1 ARG 99 HA -0.51 0.19 0.43 -0.75 4.34 3.69 2pg3A1 ARG 99 HB2 -0.69 0.03 0.08 -0.04 1.90 1.28 2pg3A1 ARG 99 HB3 -0.44 0.16 -0.00 -0.04 1.80 1.48 2pg3A1 ARG 99 HG2 -0.39 -0.09 0.04 -0.04 1.67 1.19 2pg3A1 ARG 99 HG3 -0.72 -0.02 -0.08 -0.04 1.67 0.81 2pg3A1 ARG 99 HD2 -0.47 0.02 0.00 -0.04 3.22 2.73 2pg3A1 ARG 99 HD3 -0.30 0.08 0.04 -0.04 3.22 3.00 2pg3A1 ASN 100 H -0.33 0.04 -0.15 -0.55 8.53 7.54 2pg3A1 ASN 100 HA -0.36 0.05 0.41 -0.75 4.76 4.11 2pg3A1 ASN 100 HB2 -0.14 -0.06 0.02 -0.04 2.88 2.66 2pg3A1 ASN 100 HB3 -0.09 0.15 0.00 -0.04 2.79 2.82 2pg3A1 ASN 100 HD21 0.07 -0.04 0.00 -0.04 7.03 7.02 2pg3A1 ASN 100 HD22 0.14 0.64 0.11 -0.04 7.74 8.59 2pg3A1 ILE 101 H -0.17 0.11 -0.36 -0.55 8.25 7.28 2pg3A1 ILE 101 HA 0.21 0.11 0.53 -0.75 4.18 4.27 2pg3A1 ILE 101 HB -0.07 0.17 0.12 -0.04 1.89 2.07 2pg3A1 ILE 101 HG12 0.32 0.06 0.02 -0.04 1.49 1.85 2pg3A1 ILE 101 HG13 -0.14 -0.21 0.05 -0.04 1.21 0.86 2pg3A1 ILE 101 HG23 0.10 0.02 -0.08 -0.04 0.93 0.93 2pg3A1 ILE 101 HD13 -0.07 0.02 0.03 -0.04 0.88 0.82 2pg3A1 LEU 102 H -0.22 0.34 -0.11 -0.55 8.37 7.84 2pg3A1 LEU 102 HA -0.10 0.08 0.52 -0.75 4.35 4.09 2pg3A1 LEU 102 HB2 -0.24 0.06 0.15 -0.04 1.64 1.56 2pg3A1 LEU 102 HB3 -0.45 0.15 0.17 -0.04 1.64 1.47 2pg3A1 LEU 102 HG -0.11 -0.05 -0.08 -0.04 1.64 1.35 2pg3A1 LEU 102 HD13 -0.07 0.01 0.00 -0.04 0.93 0.84 2pg3A1 LEU 102 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 2pg3A1 PHE 103 H -0.41 0.39 -0.03 -0.55 8.34 7.74 2pg3A1 PHE 103 HA -0.99 0.01 0.26 -0.75 4.62 3.15 2pg3A1 PHE 103 HB2 -0.16 0.01 0.12 -0.04 3.15 3.07 2pg3A1 PHE 103 HB3 -0.17 -0.02 -0.01 -0.04 3.06 2.83 2pg3A1 PHE 103 HD2 -0.42 -0.03 -0.10 -0.04 7.28 6.70 2pg3A1 PHE 103 HE2 -0.10 -0.02 -0.05 -0.04 7.38 7.17 2pg3A1 PHE 103 HZ -0.24 -0.01 -0.03 -0.04 7.32 6.99 2pg3A1 LEU 104 H -0.02 0.55 -0.24 -0.55 8.37 8.11 2pg3A1 LEU 104 HA -0.14 -0.01 0.35 -0.75 4.35 3.80 2pg3A1 LEU 104 HB2 -0.03 0.14 0.17 -0.04 1.64 1.88 2pg3A1 LEU 104 HB3 -0.35 0.02 -0.00 -0.04 1.64 1.26 2pg3A1 LEU 104 HG -0.07 -0.05 0.04 -0.04 1.64 1.52 2pg3A1 LEU 104 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.76 2pg3A1 LEU 104 HD23 -0.57 -0.01 -0.06 -0.04 0.89 0.21 2pg3A1 THR 105 H -0.00 0.47 -0.23 -0.55 8.28 7.97 2pg3A1 THR 105 HA 0.09 0.04 0.41 -0.75 4.39 4.18 2pg3A1 THR 105 HB -0.01 0.08 0.17 -0.04 4.32 4.52 2pg3A1 THR 105 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 2pg3A1 LEU 106 H -0.03 0.60 -0.07 -0.55 8.37 8.33 2pg3A1 LEU 106 HA 0.10 0.07 0.48 -0.75 4.35 4.24 2pg3A1 LEU 106 HB2 -0.12 0.04 0.10 -0.04 1.64 1.61 2pg3A1 LEU 106 HB3 0.24 -0.05 -0.02 -0.04 1.64 1.77 2pg3A1 LEU 106 HG -0.03 0.10 0.04 -0.04 1.64 1.70 2pg3A1 LEU 106 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.68 2pg3A1 LEU 106 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2pg3A1 ALA 107 H 0.19 0.62 -0.06 -0.55 8.40 8.61 2pg3A1 ALA 107 HA 0.24 -0.01 0.41 -0.75 4.34 4.23 2pg3A1 ALA 107 HB3 0.14 0.01 0.00 -0.04 1.41 1.53 2pg3A1 SER 108 H 0.13 0.47 -0.32 -0.55 8.46 8.20 2pg3A1 SER 108 HA 0.19 0.04 0.50 -0.75 4.49 4.47 2pg3A1 SER 108 HB2 0.17 0.11 0.14 -0.04 3.95 4.33 2pg3A1 SER 108 HB3 0.20 0.00 -0.05 -0.04 3.93 4.04 2pg3A1 ILE 109 H 0.13 0.49 -0.08 -0.55 8.25 8.24 2pg3A1 ILE 109 HA 0.06 0.07 0.45 -0.75 4.18 4.00 2pg3A1 ILE 109 HB 0.11 0.05 0.17 -0.04 1.89 2.18 2pg3A1 ILE 109 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 2pg3A1 ILE 109 HG13 0.05 0.14 0.11 -0.04 1.21 1.47 2pg3A1 ILE 109 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 2pg3A1 ILE 109 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.77 2pg3A1 TYR 110 H 0.25 0.61 -0.13 -0.55 8.29 8.47 2pg3A1 TYR 110 HA 0.07 0.01 0.43 -0.75 4.56 4.32 2pg3A1 TYR 110 HB2 0.08 -0.02 0.04 -0.04 3.06 3.12 2pg3A1 TYR 110 HB3 0.07 0.05 0.10 -0.04 2.98 3.15 2pg3A1 TYR 110 HD2 0.03 0.02 -0.14 -0.04 7.15 7.02 2pg3A1 TYR 110 HE2 0.09 -0.01 -0.13 -0.04 6.85 6.76 2pg3A1 ALA 111 H 0.19 0.74 -0.14 -0.55 8.40 8.64 2pg3A1 ALA 111 HA -0.09 -0.06 0.31 -0.75 4.34 3.74 2pg3A1 ALA 111 HB3 0.08 0.04 0.02 -0.04 1.41 1.51 2pg3A1 TYR 112 H 0.17 0.73 -0.15 -0.55 8.29 8.48 2pg3A1 TYR 112 HA -0.03 0.03 0.49 -0.75 4.56 4.29 2pg3A1 TYR 112 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 2pg3A1 TYR 112 HB3 -0.00 0.14 0.15 -0.04 2.98 3.22 2pg3A1 TYR 112 HD2 -0.01 -0.02 -0.23 -0.04 7.15 6.84 2pg3A1 TYR 112 HE2 -0.01 0.09 -0.05 -0.04 6.85 6.84 2pg3A1 GLN 113 H 0.07 0.43 -0.22 -0.55 8.47 8.20 2pg3A1 GLN 113 HA 0.09 0.03 0.32 -0.75 4.36 4.04 2pg3A1 GLN 113 HB2 -0.12 0.06 0.11 -0.04 2.15 2.17 2pg3A1 GLN 113 HB3 -0.02 -0.09 0.05 -0.04 2.02 1.92 2pg3A1 GLN 113 HG2 0.10 0.35 0.11 -0.04 2.40 2.91 2pg3A1 GLN 113 HG3 0.05 -0.13 -0.02 -0.04 2.39 2.25 2pg3A1 GLN 113 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 2pg3A1 GLN 113 HE22 0.04 -0.05 -0.02 -0.04 7.69 7.62 2pg3A1 VAL 114 H -0.25 0.37 -0.26 -0.55 8.24 7.55 2pg3A1 VAL 114 HA -0.17 0.17 0.85 -0.75 4.13 4.22 2pg3A1 VAL 114 HB -0.45 -0.03 0.06 -0.04 2.12 1.65 2pg3A1 VAL 114 HG13 -0.52 -0.00 -0.12 -0.04 0.97 0.29 2pg3A1 VAL 114 HG23 -0.56 0.01 -0.23 -0.04 0.95 0.13 2pg3A1 GLY 115 H -0.17 0.33 -0.34 -0.55 8.43 7.70 2pg3A1 GLY 115 HA2 -0.16 0.05 0.27 -0.51 4.01 3.65 2pg3A1 GLY 115 HA3 -0.12 -0.01 0.32 -0.51 4.01 3.69 2pg3A1 ALA 116 H -0.13 0.79 0.07 -0.55 8.40 8.58 2pg3A1 ALA 116 HA -0.09 0.17 0.77 -0.75 4.34 4.43 2pg3A1 ALA 116 HB3 -0.12 -0.05 -0.10 -0.04 1.41 1.10 2pg3A1 GLU 117 H -0.02 0.43 0.36 -0.55 8.60 8.82 2pg3A1 GLU 117 HA 0.00 0.17 0.70 -0.75 4.29 4.41 2pg3A1 GLU 117 HB2 0.04 -0.02 0.19 -0.04 2.09 2.26 2pg3A1 GLU 117 HB3 0.02 0.03 0.14 -0.04 1.99 2.13 2pg3A1 GLU 117 HG2 0.12 0.11 0.17 -0.04 2.34 2.71 2pg3A1 GLU 117 HG3 0.18 -0.05 -0.15 -0.04 2.34 2.28 2pg3A1 ALA 118 H -0.05 0.26 0.02 -0.55 8.40 8.09 2pg3A1 ALA 118 HA 0.08 0.27 0.95 -0.75 4.34 4.89 2pg3A1 ALA 118 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.25 2pg3A1 VAL 119 H 0.18 0.70 0.33 -0.55 8.24 8.90 2pg3A1 VAL 119 HA -0.00 0.19 0.93 -0.75 4.13 4.50 2pg3A1 VAL 119 HB 0.06 0.00 0.15 -0.04 2.12 2.30 2pg3A1 VAL 119 HG13 -0.12 -0.03 -0.19 -0.04 0.97 0.59 2pg3A1 VAL 119 HG23 0.12 0.01 -0.20 -0.04 0.95 0.84 2pg3A1 ILE 120 H -0.04 0.91 0.42 -0.55 8.25 8.98 2pg3A1 ILE 120 HA 0.01 0.23 1.07 -0.75 4.18 4.73 2pg3A1 ILE 120 HB -0.05 -0.04 0.07 -0.04 1.89 1.84 2pg3A1 ILE 120 HG12 0.02 0.01 -0.17 -0.04 1.49 1.31 2pg3A1 ILE 120 HG13 -0.10 -0.04 -0.35 -0.04 1.21 0.68 2pg3A1 ILE 120 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2pg3A1 ILE 120 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.66 2pg3A1 THR 121 H -0.01 0.80 0.44 -0.55 8.28 8.95 2pg3A1 THR 121 HA -0.01 0.15 1.08 -0.75 4.39 4.85 2pg3A1 THR 121 HB -0.04 0.05 -0.09 -0.04 4.32 4.19 2pg3A1 THR 121 HG23 -0.06 0.04 -0.02 -0.04 1.22 1.14 2pg3A1 GLY 122 H -0.01 0.14 0.16 -0.55 8.43 8.17 2pg3A1 GLY 122 HA2 -0.03 0.14 0.46 -0.51 4.01 4.07 2pg3A1 GLY 122 HA3 -0.03 -0.08 0.27 -0.51 4.01 3.65 2pg3A1 VAL 123 H -0.02 0.01 -0.33 -0.55 8.24 7.34 2pg3A1 VAL 123 HA -0.03 0.00 0.46 -0.75 4.13 3.81 2pg3A1 VAL 123 HB -0.02 0.05 0.12 -0.04 2.12 2.24 2pg3A1 VAL 123 HG13 0.01 -0.03 0.02 -0.04 0.97 0.92 2pg3A1 VAL 123 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 2pg3A1 CYS 124 H -0.05 0.14 0.25 -0.55 8.50 8.29 2pg3A1 CYS 124 HA -0.23 0.18 0.49 -0.75 4.58 4.27 2pg3A1 CYS 124 HB2 -0.12 0.04 0.14 -0.04 2.97 2.98 2pg3A1 CYS 124 HB3 -0.10 0.24 -0.11 -0.04 2.97 2.96 2pg3A1 GLU 125 H -0.28 0.28 0.10 -0.55 8.60 8.16 2pg3A1 GLU 125 HA -0.02 0.15 0.84 -0.75 4.29 4.50 2pg3A1 GLU 125 HB2 -0.17 0.08 0.09 -0.04 2.09 2.06 2pg3A1 GLU 125 HB3 0.07 0.04 0.18 -0.04 1.99 2.24 2pg3A1 GLU 125 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 2pg3A1 GLU 125 HG3 -0.27 0.03 0.02 -0.04 2.34 2.08 2pg3A1 THR 126 H -0.03 0.08 -0.17 -0.55 8.28 7.62 2pg3A1 THR 126 HA 0.06 0.28 0.68 -0.75 4.39 4.65 2pg3A1 THR 126 HB 0.05 -0.04 0.01 -0.04 4.32 4.29 2pg3A1 THR 126 HG23 0.12 -0.01 -0.23 -0.04 1.22 1.06 2pg3A1 ASP 127 H 0.01 0.07 -0.28 -0.55 8.40 7.65 2pg3A1 ASP 127 HA -0.13 0.12 0.73 -0.75 4.63 4.59 2pg3A1 ASP 127 HB2 0.06 0.15 0.10 -0.04 2.71 2.98 2pg3A1 ASP 127 HB3 0.06 -0.15 0.12 -0.04 2.70 2.68 2pg3A1 PHE 128 H -0.18 0.06 0.14 -0.55 8.34 7.81 2pg3A1 PHE 128 HA 0.03 0.12 0.39 -0.75 4.62 4.40 2pg3A1 PHE 128 HB2 0.05 -0.11 0.10 -0.04 3.15 3.15 2pg3A1 PHE 128 HB3 0.03 0.04 -0.04 -0.04 3.06 3.05 2pg3A1 PHE 128 HD2 0.04 0.01 0.05 -0.04 7.28 7.34 2pg3A1 PHE 128 HE2 0.04 0.00 0.02 -0.04 7.38 7.40 2pg3A1 PHE 128 HZ 0.03 0.01 0.02 -0.04 7.32 7.34 2pg3A1 SER 129 H 0.20 0.00 -0.22 -0.55 8.46 7.89 2pg3A1 SER 129 HA 0.01 0.17 0.73 -0.75 4.49 4.65 2pg3A1 SER 129 HB2 0.22 -0.07 0.06 -0.04 3.95 4.12 2pg3A1 SER 129 HB3 -0.12 -0.00 -0.09 -0.04 3.93 3.68 2pg3A1 GLY 130 H -0.07 0.21 0.03 -0.55 8.43 8.05 2pg3A1 GLY 130 HA2 0.06 0.13 0.78 -0.51 4.01 4.47 2pg3A1 GLY 130 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 2pg3A1 TYR 131 H 0.22 0.21 0.05 -0.55 8.29 8.22 2pg3A1 TYR 131 HA -0.01 0.15 0.42 -0.75 4.56 4.37 2pg3A1 TYR 131 HB2 -0.02 0.05 0.09 -0.04 3.06 3.14 2pg3A1 TYR 131 HB3 -0.04 -0.14 0.01 -0.04 2.98 2.77 2pg3A1 TYR 131 HD2 0.04 0.01 -0.03 -0.04 7.15 7.14 2pg3A1 TYR 131 HE2 0.13 0.02 -0.03 -0.04 6.85 6.93 2pg3A1 PRO 132 HA -0.01 0.16 0.52 -0.51 4.44 4.60 2pg3A1 PRO 132 HB2 -0.07 0.05 0.07 -0.04 2.28 2.28 2pg3A1 PRO 132 HB3 -0.03 0.12 0.13 -0.04 2.02 2.20 2pg3A1 PRO 132 HG2 -0.05 -0.04 0.11 -0.04 2.03 2.02 2pg3A1 PRO 132 HG3 -0.03 0.13 0.12 -0.04 2.03 2.21 2pg3A1 PRO 132 HD2 0.07 -0.02 0.26 -0.04 3.68 3.95 2pg3A1 PRO 132 HD3 -0.06 0.30 0.29 -0.04 3.65 4.14 2pg3A1 ASP 133 H -0.14 0.10 -0.10 -0.55 8.40 7.71 2pg3A1 ASP 133 HA -1.45 0.23 0.64 -0.75 4.63 3.28 2pg3A1 ASP 133 HB2 -0.45 0.01 0.08 -0.04 2.71 2.31 2pg3A1 ASP 133 HB3 -0.48 0.04 0.10 -0.04 2.70 2.32 2pg3A1 CYS 134 H -0.02 0.30 -0.78 -0.55 8.50 7.45 2pg3A1 CYS 134 HA 0.08 0.19 0.74 -0.75 4.58 4.84 2pg3A1 CYS 134 HB2 0.07 0.16 0.00 -0.04 2.97 3.17 2pg3A1 CYS 134 HB3 0.01 -0.03 0.13 -0.04 2.97 3.05 2pg3A1 ARG 135 H 0.10 0.21 -0.14 -0.55 8.46 8.08 2pg3A1 ARG 135 HA 0.00 0.16 0.61 -0.75 4.34 4.36 2pg3A1 ARG 135 HB2 0.13 0.08 0.18 -0.04 1.90 2.26 2pg3A1 ARG 135 HB3 0.11 -0.09 0.09 -0.04 1.80 1.86 2pg3A1 ARG 135 HG2 0.05 0.05 -0.00 -0.04 1.67 1.73 2pg3A1 ARG 135 HG3 0.04 0.09 -0.00 -0.04 1.67 1.76 2pg3A1 ARG 135 HD2 0.04 0.07 -0.05 -0.04 3.22 3.23 2pg3A1 ARG 135 HD3 0.05 -0.01 0.06 -0.04 3.22 3.27 2pg3A1 ASP 136 H -0.06 0.21 0.12 -0.55 8.40 8.12 2pg3A1 ASP 136 HA -0.00 0.12 0.41 -0.75 4.63 4.40 2pg3A1 ASP 136 HB2 -0.13 0.08 0.14 -0.04 2.71 2.76 2pg3A1 ASP 136 HB3 0.26 -0.05 0.11 -0.04 2.70 2.98 2pg3A1 GLU 137 H 0.14 0.09 -0.12 -0.55 8.60 8.16 2pg3A1 GLU 137 HA 0.09 0.12 0.38 -0.75 4.29 4.13 2pg3A1 GLU 137 HB2 0.12 0.05 0.08 -0.04 2.09 2.30 2pg3A1 GLU 137 HB3 0.12 -0.06 0.05 -0.04 1.99 2.06 2pg3A1 GLU 137 HG2 0.09 0.00 -0.29 -0.04 2.34 2.10 2pg3A1 GLU 137 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 2pg3A1 PHE 138 H 0.23 0.04 -0.24 -0.55 8.34 7.82 2pg3A1 PHE 138 HA 0.04 0.05 0.53 -0.75 4.62 4.48 2pg3A1 PHE 138 HB2 0.03 0.05 0.15 -0.04 3.15 3.33 2pg3A1 PHE 138 HB3 0.03 0.08 0.09 -0.04 3.06 3.22 2pg3A1 PHE 138 HD2 0.02 0.04 -0.18 -0.04 7.28 7.12 2pg3A1 PHE 138 HE2 0.00 0.06 -0.09 -0.04 7.38 7.32 2pg3A1 PHE 138 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 2pg3A1 VAL 139 H 0.07 0.52 -0.21 -0.55 8.24 8.07 2pg3A1 VAL 139 HA -0.34 -0.01 0.25 -0.75 4.13 3.28 2pg3A1 VAL 139 HB 0.04 0.09 0.06 -0.04 2.12 2.27 2pg3A1 VAL 139 HG13 0.17 0.00 -0.20 -0.04 0.97 0.90 2pg3A1 VAL 139 HG23 0.11 0.05 -0.18 -0.04 0.95 0.89 2pg3A1 LYS 140 H -0.00 0.53 -0.08 -0.55 8.42 8.31 2pg3A1 LYS 140 HA -0.04 0.05 0.61 -0.75 4.32 4.18 2pg3A1 LYS 140 HB2 0.02 0.07 0.14 -0.04 1.87 2.05 2pg3A1 LYS 140 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 2pg3A1 LYS 140 HG2 0.03 0.00 0.06 -0.04 1.46 1.51 2pg3A1 LYS 140 HG3 0.06 0.08 0.08 -0.04 1.46 1.64 2pg3A1 LYS 140 HD2 0.08 -0.05 -0.06 -0.04 1.69 1.62 2pg3A1 LYS 140 HD3 0.05 0.00 0.00 -0.04 1.68 1.69 2pg3A1 LYS 140 HE2 0.08 0.03 0.01 -0.04 2.99 3.07 2pg3A1 LYS 140 HE3 0.11 -0.01 -0.00 -0.04 2.99 3.05 2pg3A1 ALA 141 H -0.07 0.51 -0.12 -0.55 8.40 8.18 2pg3A1 ALA 141 HA -0.05 0.03 0.47 -0.75 4.34 4.04 2pg3A1 ALA 141 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2pg3A1 LEU 142 H -0.36 0.74 -0.01 -0.55 8.37 8.19 2pg3A1 LEU 142 HA -0.09 -0.00 0.52 -0.75 4.35 4.02 2pg3A1 LEU 142 HB2 -0.69 -0.00 0.09 -0.04 1.64 0.99 2pg3A1 LEU 142 HB3 -0.17 0.10 0.06 -0.04 1.64 1.59 2pg3A1 LEU 142 HG 0.13 -0.00 -0.13 -0.04 1.64 1.60 2pg3A1 LEU 142 HD13 0.06 -0.01 0.03 -0.04 0.93 0.96 2pg3A1 LEU 142 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 2pg3A1 ASN 143 H -0.15 0.62 -0.15 -0.55 8.53 8.30 2pg3A1 ASN 143 HA -0.95 -0.02 0.42 -0.75 4.76 3.46 2pg3A1 ASN 143 HB2 -0.35 0.12 0.23 -0.04 2.88 2.84 2pg3A1 ASN 143 HB3 -0.25 0.09 0.20 -0.04 2.79 2.79 2pg3A1 ASN 143 HD21 -0.47 0.61 0.20 -0.04 7.03 7.33 2pg3A1 ASN 143 HD22 -0.58 -0.15 0.18 -0.04 7.74 7.15 2pg3A1 GLN 144 H -0.14 0.53 -0.20 -0.55 8.47 8.12 2pg3A1 GLN 144 HA -0.11 0.02 0.38 -0.75 4.36 3.90 2pg3A1 GLN 144 HB2 -0.06 0.15 0.19 -0.04 2.15 2.39 2pg3A1 GLN 144 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.91 2pg3A1 GLN 144 HG2 -0.06 -0.04 0.05 -0.04 2.40 2.31 2pg3A1 GLN 144 HG3 -0.08 0.19 0.12 -0.04 2.39 2.59 2pg3A1 GLN 144 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.81 2pg3A1 GLN 144 HE22 -0.03 0.03 -0.10 -0.04 7.69 7.55 2pg3A1 ALA 145 H -0.07 0.39 -0.16 -0.55 8.40 8.00 2pg3A1 ALA 145 HA -0.03 0.02 0.52 -0.75 4.34 4.09 2pg3A1 ALA 145 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2pg3A1 ILE 146 H -0.07 0.68 -0.02 -0.55 8.25 8.29 2pg3A1 ILE 146 HA 0.01 -0.02 0.39 -0.75 4.18 3.80 2pg3A1 ILE 146 HB -0.05 0.13 0.14 -0.04 1.89 2.07 2pg3A1 ILE 146 HG12 0.08 -0.02 0.01 -0.04 1.49 1.52 2pg3A1 ILE 146 HG13 0.06 -0.04 -0.01 -0.04 1.21 1.18 2pg3A1 ILE 146 HG23 0.09 0.00 -0.14 -0.04 0.93 0.85 2pg3A1 ILE 146 HD13 0.28 -0.01 -0.14 -0.04 0.88 0.98 2pg3A1 VAL 147 H -0.12 0.66 -0.03 -0.55 8.24 8.20 2pg3A1 VAL 147 HA -0.03 0.20 0.50 -0.75 4.13 4.05 2pg3A1 VAL 147 HB -0.08 0.10 0.14 -0.04 2.12 2.24 2pg3A1 VAL 147 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 2pg3A1 VAL 147 HG23 -0.14 -0.01 0.17 -0.04 0.95 0.93 2pg3A1 LEU 148 H -0.03 0.33 -0.27 -0.55 8.37 7.85 2pg3A1 LEU 148 HA -0.01 0.02 0.58 -0.75 4.35 4.19 2pg3A1 LEU 148 HB2 -0.02 0.18 0.19 -0.04 1.64 1.95 2pg3A1 LEU 148 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 2pg3A1 LEU 148 HG -0.03 0.19 0.12 -0.04 1.64 1.88 2pg3A1 LEU 148 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.86 2pg3A1 LEU 148 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2pg3A1 GLY 149 H -0.01 0.42 -0.05 -0.55 8.43 8.24 2pg3A1 GLY 149 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2pg3A1 GLY 149 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.76 2pg3A1 ILE 150 H 0.00 0.67 -0.03 -0.55 8.25 8.34 2pg3A1 ILE 150 HA -0.09 0.15 0.89 -0.75 4.18 4.37 2pg3A1 ILE 150 HB -0.03 -0.02 0.05 -0.04 1.89 1.85 2pg3A1 ILE 150 HG12 0.04 0.25 -0.07 -0.04 1.49 1.67 2pg3A1 ILE 150 HG13 0.09 -0.04 -0.18 -0.04 1.21 1.04 2pg3A1 ILE 150 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.75 2pg3A1 ILE 150 HD13 0.17 -0.03 -0.14 -0.04 0.88 0.85 2pg3A1 ALA 151 H 0.02 0.23 -0.40 -0.55 8.40 7.70 2pg3A1 ALA 151 HA 0.03 0.04 0.33 -0.75 4.34 3.99 2pg3A1 ALA 151 HB3 0.05 0.01 0.03 -0.04 1.41 1.47 2pg3A1 ARG 152 H 0.06 0.37 -0.01 -0.55 8.46 8.33 2pg3A1 ARG 152 HA 0.03 0.01 0.30 -0.75 4.34 3.92 2pg3A1 ARG 152 HB2 0.12 0.23 -0.16 -0.04 1.90 2.05 2pg3A1 ARG 152 HB3 0.14 -0.06 -0.18 -0.04 1.80 1.66 2pg3A1 ARG 152 HG2 -0.02 0.02 -0.24 -0.04 1.67 1.39 2pg3A1 ARG 152 HG3 -0.04 -0.05 0.09 -0.04 1.67 1.63 2pg3A1 ARG 152 HD2 -0.21 -0.00 -0.10 -0.04 3.22 2.87 2pg3A1 ARG 152 HD3 -0.15 -0.01 -0.07 -0.04 3.22 2.95 2pg3A1 ASP 153 H -0.01 0.17 0.04 -0.55 8.40 8.06 2pg3A1 ASP 153 HA -0.03 0.08 0.56 -0.75 4.63 4.49 2pg3A1 ASP 153 HB2 -0.01 0.00 0.19 -0.04 2.71 2.85 2pg3A1 ASP 153 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 2pg3A1 ILE 154 H -0.04 0.28 0.20 -0.55 8.25 8.14 2pg3A1 ILE 154 HA 0.02 0.28 0.74 -0.75 4.18 4.47 2pg3A1 ILE 154 HB 0.04 -0.05 0.01 -0.04 1.89 1.84 2pg3A1 ILE 154 HG12 0.03 0.22 -0.09 -0.04 1.49 1.61 2pg3A1 ILE 154 HG13 0.03 -0.11 -0.52 -0.04 1.21 0.57 2pg3A1 ILE 154 HG23 0.16 -0.02 -0.29 -0.04 0.93 0.73 2pg3A1 ILE 154 HD13 0.11 -0.03 -0.15 -0.04 0.88 0.77 2pg3A1 ARG 155 H 0.05 0.75 0.35 -0.55 8.46 9.05 2pg3A1 ARG 155 HA -0.06 0.09 0.81 -0.75 4.34 4.43 2pg3A1 ARG 155 HB2 0.09 -0.05 0.04 -0.04 1.90 1.94 2pg3A1 ARG 155 HB3 0.06 0.01 0.00 -0.04 1.80 1.83 2pg3A1 ARG 155 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 2pg3A1 ARG 155 HG3 0.04 0.17 0.05 -0.04 1.67 1.90 2pg3A1 ARG 155 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 2pg3A1 ARG 155 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 2pg3A1 PHE 156 H 0.06 0.19 0.17 -0.55 8.34 8.20 2pg3A1 PHE 156 HA 0.01 0.24 0.90 -0.75 4.62 5.02 2pg3A1 PHE 156 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.20 2pg3A1 PHE 156 HB3 -0.01 -0.03 -0.02 -0.04 3.06 2.96 2pg3A1 PHE 156 HD2 -0.03 0.10 -0.11 -0.04 7.28 7.19 2pg3A1 PHE 156 HE2 -0.03 -0.02 -0.17 -0.04 7.38 7.12 2pg3A1 PHE 156 HZ 0.00 0.02 -0.13 -0.04 7.32 7.16 2pg3A1 GLU 157 H 0.12 0.67 0.32 -0.55 8.60 9.16 2pg3A1 GLU 157 HA 0.09 0.16 0.90 -0.75 4.29 4.68 2pg3A1 GLU 157 HB2 0.08 -0.04 0.05 -0.04 2.09 2.13 2pg3A1 GLU 157 HB3 0.09 0.02 -0.00 -0.04 1.99 2.05 2pg3A1 GLU 157 HG2 0.11 0.07 -0.20 -0.04 2.34 2.28 2pg3A1 GLU 157 HG3 0.12 -0.03 -0.35 -0.04 2.34 2.05 2pg3A1 THR 158 H 0.05 0.24 -0.00 -0.55 8.28 8.01 2pg3A1 THR 158 HA -0.01 0.37 1.02 -0.75 4.39 5.01 2pg3A1 THR 158 HB -0.09 0.08 0.07 -0.04 4.32 4.34 2pg3A1 THR 158 HG23 0.00 -0.03 -0.28 -0.04 1.22 0.87 2pg3A1 PRO 159 HA 0.04 0.13 0.37 -0.51 4.44 4.47 2pg3A1 PRO 159 HB2 0.03 0.02 -0.11 -0.04 2.28 2.18 2pg3A1 PRO 159 HB3 0.05 0.08 0.03 -0.04 2.02 2.14 2pg3A1 PRO 159 HG2 0.01 -0.04 -0.05 -0.04 2.03 1.92 2pg3A1 PRO 159 HG3 0.04 0.07 -0.05 -0.04 2.03 2.05 2pg3A1 PRO 159 HD2 0.00 0.31 0.10 -0.04 3.68 4.06 2pg3A1 PRO 159 HD3 0.04 0.04 -0.34 -0.04 3.65 3.35 2pg3A1 LEU 160 H -0.03 0.11 -0.34 -0.55 8.37 7.55 2pg3A1 LEU 160 HA -0.02 0.20 0.65 -0.75 4.35 4.43 2pg3A1 LEU 160 HB2 -0.06 0.20 0.01 -0.04 1.64 1.74 2pg3A1 LEU 160 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.52 2pg3A1 LEU 160 HG -0.03 -0.02 -0.08 -0.04 1.64 1.48 2pg3A1 LEU 160 HD13 -0.06 0.02 0.02 -0.04 0.93 0.88 2pg3A1 LEU 160 HD23 -0.02 0.02 -0.27 -0.04 0.89 0.57 2pg3A1 TRP 162 HA 0.02 -0.14 0.30 -0.75 4.62 4.04 2pg3A1 TRP 162 HB2 0.01 0.09 0.04 -0.04 3.23 3.33 2pg3A1 TRP 162 HB3 0.01 -0.02 0.16 -0.04 3.23 3.34 2pg3A1 TRP 162 HD1 0.02 0.13 0.06 -0.04 7.22 7.38 2pg3A1 TRP 162 HE1 0.03 0.02 0.04 -0.04 10.20 10.25 2pg3A1 TRP 162 HE3 0.02 0.02 0.04 -0.04 7.59 7.63 2pg3A1 TRP 162 HZ2 0.03 -0.02 0.04 -0.04 7.44 7.45 2pg3A1 TRP 162 HZ3 0.03 0.01 0.02 -0.04 7.13 7.15 2pg3A1 TRP 162 HH2 0.04 -0.06 0.05 -0.04 7.19 7.17 2pg3A1 LEU 163 H 0.02 0.50 -0.85 -0.55 8.37 7.50 2pg3A1 LEU 163 HA 0.09 0.12 0.69 -0.75 4.35 4.49 2pg3A1 LEU 163 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 2pg3A1 LEU 163 HB3 0.01 -0.04 -0.10 -0.04 1.64 1.47 2pg3A1 LEU 163 HG 0.04 -0.07 -0.11 -0.04 1.64 1.46 2pg3A1 LEU 163 HD13 0.10 0.05 -0.35 -0.04 0.93 0.69 2pg3A1 LEU 163 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2pg3A1 ASN 164 H 0.05 0.11 0.16 -0.55 8.53 8.30 2pg3A1 ASN 164 HA 0.00 0.23 0.81 -0.75 4.76 5.05 2pg3A1 ASN 164 HB2 0.02 -0.09 0.20 -0.04 2.88 2.97 2pg3A1 ASN 164 HB3 0.03 0.17 0.10 -0.04 2.79 3.05 2pg3A1 ASN 164 HD21 0.06 0.06 0.02 -0.04 7.03 7.13 2pg3A1 ASN 164 HD22 0.05 0.10 0.04 -0.04 7.74 7.89 2pg3A1 LYS 165 H 0.01 0.21 0.14 -0.55 8.42 8.23 2pg3A1 LYS 165 HA -0.02 0.12 0.33 -0.75 4.32 3.99 2pg3A1 LYS 165 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 2pg3A1 LYS 165 HB3 0.16 -0.00 0.06 -0.04 1.79 1.96 2pg3A1 LYS 165 HG2 0.10 0.04 -0.07 -0.04 1.46 1.49 2pg3A1 LYS 165 HG3 -0.07 -0.02 0.06 -0.04 1.46 1.39 2pg3A1 LYS 165 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.59 2pg3A1 LYS 165 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 2pg3A1 LYS 165 HE2 -0.10 -0.03 -0.02 -0.04 2.99 2.80 2pg3A1 LYS 165 HE3 -0.18 0.01 -0.03 -0.04 2.99 2.75 2pg3A1 ALA 166 H 0.11 0.09 -0.13 -0.55 8.40 7.94 2pg3A1 ALA 166 HA 0.32 0.17 0.39 -0.75 4.34 4.46 2pg3A1 ALA 166 HB3 0.15 0.03 0.07 -0.04 1.41 1.62 2pg3A1 GLU 167 H 0.07 0.05 -0.23 -0.55 8.60 7.95 2pg3A1 GLU 167 HA 0.01 0.13 0.54 -0.75 4.29 4.22 2pg3A1 GLU 167 HB2 0.04 0.03 0.09 -0.04 2.09 2.20 2pg3A1 GLU 167 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 2pg3A1 GLU 167 HG2 0.06 0.20 0.04 -0.04 2.34 2.60 2pg3A1 GLU 167 HG3 0.07 -0.16 0.04 -0.04 2.34 2.24 2pg3A1 THR 168 H 0.00 0.30 -0.34 -0.55 8.28 7.69 2pg3A1 THR 168 HA -0.05 0.10 0.39 -0.75 4.39 4.08 2pg3A1 THR 168 HB -0.16 0.09 0.11 -0.04 4.32 4.31 2pg3A1 THR 168 HG23 -0.22 -0.03 -0.15 -0.04 1.22 0.78 2pg3A1 TRP 169 H 0.08 0.46 -0.16 -0.55 7.97 7.81 2pg3A1 TRP 169 HA -0.08 -0.00 0.48 -0.75 4.62 4.26 2pg3A1 TRP 169 HB2 -0.15 0.19 0.11 -0.04 3.23 3.35 2pg3A1 TRP 169 HB3 -0.15 -0.01 -0.06 -0.04 3.23 2.97 2pg3A1 TRP 169 HD1 0.01 -0.02 -0.32 -0.04 7.22 6.84 2pg3A1 TRP 169 HE1 0.00 0.25 0.13 -0.04 10.20 10.53 2pg3A1 TRP 169 HE3 0.02 -0.03 0.03 -0.04 7.59 7.57 2pg3A1 TRP 169 HZ2 -0.02 -0.01 -0.08 -0.04 7.44 7.29 2pg3A1 TRP 169 HZ3 0.04 0.07 -0.03 -0.04 7.13 7.17 2pg3A1 TRP 169 HH2 -0.01 0.04 -0.13 -0.04 7.19 7.04 2pg3A1 ALA 170 H -0.22 0.32 -0.32 -0.55 8.40 7.64 2pg3A1 ALA 170 HA -0.78 0.02 0.41 -0.75 4.34 3.25 2pg3A1 ALA 170 HB3 -0.18 0.05 0.08 -0.04 1.41 1.33 2pg3A1 LEU 171 H -0.05 0.50 -0.22 -0.55 8.37 8.05 2pg3A1 LEU 171 HA 0.02 0.05 0.36 -0.75 4.35 4.02 2pg3A1 LEU 171 HB2 0.00 0.08 0.07 -0.04 1.64 1.76 2pg3A1 LEU 171 HB3 0.03 0.06 0.09 -0.04 1.64 1.78 2pg3A1 LEU 171 HG 0.27 -0.01 -0.19 -0.04 1.64 1.67 2pg3A1 LEU 171 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2pg3A1 LEU 171 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 2pg3A1 ALA 172 H 0.04 0.45 -0.18 -0.55 8.40 8.16 2pg3A1 ALA 172 HA 0.18 0.07 0.37 -0.75 4.34 4.21 2pg3A1 ALA 172 HB3 0.10 0.02 -0.03 -0.04 1.41 1.46 2pg3A1 ASP 173 H 0.10 0.55 -0.22 -0.55 8.40 8.28 2pg3A1 ASP 173 HA 0.15 -0.24 0.45 -0.75 4.63 4.23 2pg3A1 ASP 173 HB2 0.16 0.06 0.14 -0.04 2.71 3.02 2pg3A1 ASP 173 HB3 0.14 0.21 0.11 -0.04 2.70 3.11 2pg3A1 TYR 174 H 0.14 0.63 -0.10 -0.55 8.29 8.40 2pg3A1 TYR 174 HA -0.07 0.01 0.45 -0.75 4.56 4.19 2pg3A1 TYR 174 HB2 -0.12 -0.02 0.06 -0.04 3.06 2.94 2pg3A1 TYR 174 HB3 -0.31 0.16 0.13 -0.04 2.98 2.92 2pg3A1 TYR 174 HD2 -0.79 0.00 -0.09 -0.04 7.15 6.23 2pg3A1 TYR 174 HE2 -0.20 0.01 -0.04 -0.04 6.85 6.58 2pg3A1 TYR 175 H 0.13 0.40 -0.25 -0.55 8.29 8.02 2pg3A1 TYR 175 HA -0.06 0.16 0.67 -0.75 4.56 4.57 2pg3A1 TYR 175 HB2 0.07 -0.01 0.04 -0.04 3.06 3.13 2pg3A1 TYR 175 HB3 0.04 0.01 0.10 -0.04 2.98 3.10 2pg3A1 TYR 175 HD2 0.08 0.06 -0.03 -0.04 7.15 7.22 2pg3A1 TYR 175 HE2 0.13 -0.03 -0.04 -0.04 6.85 6.87 2pg3A1 GLN 176 H 0.05 0.42 -0.72 -0.55 8.47 7.67 2pg3A1 GLN 176 HA 0.06 0.03 0.32 -0.75 4.36 4.02 2pg3A1 GLN 176 HB2 0.04 0.13 0.11 -0.04 2.15 2.39 2pg3A1 GLN 176 HB3 0.03 -0.11 0.16 -0.04 2.02 2.07 2pg3A1 GLN 176 HG2 -0.03 0.10 -0.04 -0.04 2.40 2.39 2pg3A1 GLN 176 HG3 -0.03 0.05 -0.39 -0.04 2.39 1.98 2pg3A1 GLN 176 HE21 -0.04 -0.06 -0.00 -0.04 6.97 6.83 2pg3A1 GLN 176 HE22 -0.08 0.08 -0.02 -0.04 7.69 7.63 2pg3A1 GLN 177 H 0.14 0.49 -0.13 -0.55 8.47 8.43 2pg3A1 GLN 177 HA 0.11 0.15 0.87 -0.75 4.36 4.73 2pg3A1 GLN 177 HB2 0.13 0.14 -0.16 -0.04 2.15 2.21 2pg3A1 GLN 177 HB3 0.10 -0.16 0.09 -0.04 2.02 2.01 2pg3A1 GLN 177 HG2 0.07 -0.10 0.03 -0.04 2.40 2.35 2pg3A1 GLN 177 HG3 0.08 0.24 -0.45 -0.04 2.39 2.22 2pg3A1 GLN 177 HE21 0.02 0.09 -0.01 -0.04 6.97 7.03 2pg3A1 GLN 177 HE22 0.04 -0.11 -0.01 -0.04 7.69 7.57 2pg3A1 LEU 178 H 0.16 0.23 -0.14 -0.55 8.37 8.06 2pg3A1 LEU 178 HA 0.28 0.05 0.25 -0.75 4.35 4.18 2pg3A1 LEU 178 HB2 0.23 0.05 0.04 -0.04 1.64 1.91 2pg3A1 LEU 178 HB3 0.20 0.02 0.04 -0.04 1.64 1.86 2pg3A1 LEU 178 HG 0.58 -0.07 0.03 -0.04 1.64 2.14 2pg3A1 LEU 178 HD13 0.30 0.06 -0.03 -0.04 0.93 1.22 2pg3A1 LEU 178 HD23 0.11 0.01 -0.24 -0.04 0.89 0.72 2pg3A1 ASP 179 H 0.18 0.17 -0.19 -0.55 8.40 8.02 2pg3A1 ASP 179 HA 0.32 0.04 0.41 -0.75 4.63 4.65 2pg3A1 ASP 179 HB2 0.13 0.05 0.02 -0.04 2.71 2.86 2pg3A1 ASP 179 HB3 0.12 0.05 -0.07 -0.04 2.70 2.76 2pg3A1 THR 180 H 0.18 0.18 -0.34 -0.55 8.28 7.74 2pg3A1 THR 180 HA 0.37 0.06 0.46 -0.75 4.39 4.53 2pg3A1 THR 180 HB 0.13 0.15 0.06 -0.04 4.32 4.62 2pg3A1 THR 180 HG23 0.09 0.01 -0.18 -0.04 1.22 1.10 2pg3A1 VAL 181 H 0.18 0.45 -0.14 -0.55 8.24 8.17 2pg3A1 VAL 181 HA 0.07 0.01 0.39 -0.75 4.13 3.85 2pg3A1 VAL 181 HB 0.15 0.16 0.14 -0.04 2.12 2.54 2pg3A1 VAL 181 HG13 -0.37 -0.04 -0.14 -0.04 0.97 0.38 2pg3A1 VAL 181 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 2pg3A1 ARG 182 H 0.34 0.63 -0.09 -0.55 8.46 8.79 2pg3A1 ARG 182 HA 0.43 -0.03 0.15 -0.75 4.34 4.14 2pg3A1 ARG 182 HB2 0.35 0.11 0.02 -0.04 1.90 2.34 2pg3A1 ARG 182 HB3 0.20 0.05 0.02 -0.04 1.80 2.02 2pg3A1 ARG 182 HG2 -0.07 -0.04 -0.04 -0.04 1.67 1.48 2pg3A1 ARG 182 HG3 0.08 -0.05 -0.02 -0.04 1.67 1.65 2pg3A1 ARG 182 HD2 -0.16 -0.00 -0.07 -0.04 3.22 2.95 2pg3A1 ARG 182 HD3 -0.09 0.02 -0.07 -0.04 3.22 3.03 2pg3A1 TYR 183 H 0.29 0.52 -0.17 -0.55 8.29 8.38 2pg3A1 TYR 183 HA -0.10 0.06 0.80 -0.75 4.56 4.57 2pg3A1 TYR 183 HB2 -0.41 0.15 0.12 -0.04 3.06 2.88 2pg3A1 TYR 183 HB3 -0.70 -0.03 -0.03 -0.04 2.98 2.19 2pg3A1 TYR 183 HD2 -0.05 0.11 0.04 -0.04 7.15 7.22 2pg3A1 TYR 183 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 2pg3A1 HIS 184 H 0.13 0.38 -0.11 -0.55 8.41 8.26 2pg3A1 HIS 184 HA 0.09 0.11 0.51 -0.75 4.63 4.58 2pg3A1 HIS 184 HB2 0.09 0.30 0.11 -0.04 3.26 3.72 2pg3A1 HIS 184 HB3 0.06 -0.06 0.11 -0.04 3.20 3.27 2pg3A1 HIS 184 HD2 0.06 -0.01 -0.07 -0.04 6.97 6.90 2pg3A1 HIS 184 HE1 -0.08 -0.01 -0.07 -0.04 7.75 7.55 2pg3A1 THR 185 H 0.07 0.24 -0.03 -0.55 8.28 8.01 2pg3A1 THR 185 HA 0.03 0.32 1.05 -0.75 4.39 5.04 2pg3A1 THR 185 HB -0.06 -0.17 -0.09 -0.04 4.32 3.96 2pg3A1 THR 185 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 2pg3A1 LEU 186 H -0.06 0.63 0.23 -0.55 8.37 8.63 2pg3A1 LEU 186 HA -0.02 0.10 0.89 -0.75 4.35 4.56 2pg3A1 LEU 186 HB2 -0.02 0.07 -0.15 -0.04 1.64 1.50 2pg3A1 LEU 186 HB3 -0.05 0.05 0.05 -0.04 1.64 1.64 2pg3A1 LEU 186 HG -0.02 -0.00 -0.42 -0.04 1.64 1.15 2pg3A1 LEU 186 HD13 -0.00 -0.04 -0.35 -0.04 0.93 0.50 2pg3A1 LEU 186 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 2pg3A1 THR 187 H -0.05 0.22 0.11 -0.55 8.28 8.01 2pg3A1 THR 187 HA -0.08 0.13 0.84 -0.75 4.39 4.53 2pg3A1 THR 187 HB -0.06 0.15 0.03 -0.04 4.32 4.39 2pg3A1 THR 187 HG23 -0.12 -0.03 -0.16 -0.04 1.22 0.87 2pg3A1 CYS 188 H -0.05 0.17 0.08 -0.55 8.50 8.15 2pg3A1 CYS 188 HA -0.16 -0.11 0.25 -0.75 4.58 3.81 2pg3A1 CYS 188 HB2 -0.05 0.15 0.12 -0.04 2.97 3.15 2pg3A1 CYS 188 HB3 -0.02 0.19 0.16 -0.04 2.97 3.26 2pg3A1 TYR 189 H -0.06 -0.02 0.21 -0.55 8.29 7.87 2pg3A1 TYR 189 HA -0.00 0.24 0.45 -0.75 4.56 4.50 2pg3A1 TYR 189 HB2 0.01 -0.11 0.16 -0.04 3.06 3.08 2pg3A1 TYR 189 HB3 0.01 0.13 0.11 -0.04 2.98 3.19 2pg3A1 TYR 189 HD2 0.02 0.06 0.06 -0.04 7.15 7.25 2pg3A1 TYR 189 HE2 0.04 0.02 0.07 -0.04 6.85 6.93 2pg3A1 ASN 190 H 0.07 -0.15 -0.17 -0.55 8.53 7.73 2pg3A1 ASN 190 HA 0.06 0.29 0.69 -0.75 4.76 5.05 2pg3A1 ASN 190 HB2 0.03 -0.18 0.07 -0.04 2.88 2.76 2pg3A1 ASN 190 HB3 0.03 0.12 0.14 -0.04 2.79 3.04 2pg3A1 ASN 190 HD21 0.06 0.10 -0.04 -0.04 7.03 7.11 2pg3A1 ASN 190 HD22 0.04 -0.15 -0.01 -0.04 7.74 7.58 2pg3A1 GLY 191 H 0.05 0.26 -0.53 -0.55 8.43 7.66 2pg3A1 GLY 191 HA2 0.04 0.05 0.13 -0.51 4.01 3.72 2pg3A1 GLY 191 HA3 0.05 0.14 0.26 -0.51 4.01 3.94 2pg3A1 ILE 192 H 0.01 -0.12 -0.22 -0.55 8.25 7.37 2pg3A1 ILE 192 HA 0.01 0.18 0.64 -0.75 4.18 4.25 2pg3A1 ILE 192 HB -0.01 -0.35 -0.00 -0.04 1.89 1.49 2pg3A1 ILE 192 HG12 0.00 0.11 -0.11 -0.04 1.49 1.45 2pg3A1 ILE 192 HG13 0.01 0.08 -0.43 -0.04 1.21 0.83 2pg3A1 ILE 192 HG23 -0.01 0.08 -0.15 -0.04 0.93 0.81 2pg3A1 ILE 192 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 2pg3A1 LYS 193 H 0.00 0.17 0.15 -0.55 8.42 8.19 2pg3A1 LYS 193 HA -0.01 0.02 0.47 -0.75 4.32 4.05 2pg3A1 LYS 193 HB2 0.01 -0.07 0.12 -0.04 1.87 1.90 2pg3A1 LYS 193 HB3 0.01 0.27 0.04 -0.04 1.79 2.07 2pg3A1 LYS 193 HG2 0.02 0.06 -0.21 -0.04 1.46 1.28 2pg3A1 LYS 193 HG3 0.01 -0.08 -0.07 -0.04 1.46 1.28 2pg3A1 LYS 193 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 2pg3A1 LYS 193 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 2pg3A1 LYS 193 HE2 0.09 0.05 -0.07 -0.04 2.99 3.02 2pg3A1 LYS 193 HE3 0.11 -0.03 -0.02 -0.04 2.99 3.02 2pg3A1 GLY 194 H -0.00 0.74 0.25 -0.55 8.43 8.86 2pg3A1 GLY 194 HA2 -0.00 0.23 0.31 -0.51 4.01 4.04 2pg3A1 GLY 194 HA3 -0.07 0.02 0.45 -0.51 4.01 3.90 2pg3A1 ASP 195 H -0.09 0.19 0.25 -0.55 8.40 8.21 2pg3A1 ASP 195 HA -0.00 0.02 0.45 -0.75 4.63 4.35 2pg3A1 ASP 195 HB2 -0.08 0.05 0.08 -0.04 2.71 2.72 2pg3A1 ASP 195 HB3 -0.06 -0.02 0.06 -0.04 2.70 2.64 2pg3A1 GLY 196 H -0.04 0.39 -0.29 -0.55 8.43 7.94 2pg3A1 GLY 196 HA2 -0.03 0.07 0.07 -0.51 4.01 3.62 2pg3A1 GLY 196 HA3 -0.05 -0.16 -0.04 -0.51 4.01 3.25 2pg3A1 CYS 197 H -0.04 -0.06 0.16 -0.55 8.50 8.00 2pg3A1 CYS 197 HA -0.02 0.24 0.58 -0.75 4.58 4.63 2pg3A1 CYS 197 HB2 -0.01 0.15 0.13 -0.04 2.97 3.20 2pg3A1 CYS 197 HB3 -0.01 0.03 0.12 -0.04 2.97 3.07 2pg3A1 GLY 198 H -0.09 0.07 -0.20 -0.55 8.43 7.66 2pg3A1 GLY 198 HA2 -0.15 0.05 0.27 -0.51 4.01 3.68 2pg3A1 GLY 198 HA3 -0.08 0.21 0.52 -0.51 4.01 4.15 2pg3A1 GLN 199 H -0.09 -0.12 -0.54 -0.55 8.47 7.18 2pg3A1 GLN 199 HA -0.03 0.30 0.84 -0.75 4.36 4.72 2pg3A1 GLN 199 HB2 0.00 -0.07 -0.04 -0.04 2.15 2.01 2pg3A1 GLN 199 HB3 0.05 0.00 0.14 -0.04 2.02 2.17 2pg3A1 GLN 199 HG2 0.04 0.05 -0.08 -0.04 2.40 2.37 2pg3A1 GLN 199 HG3 -0.00 0.15 -0.20 -0.04 2.39 2.30 2pg3A1 GLN 199 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2pg3A1 GLN 199 HE22 0.01 0.11 0.01 -0.04 7.69 7.78 2pg3A1 CYS 200 H -0.17 -0.02 -0.03 -0.55 8.50 7.74 2pg3A1 CYS 200 HA 0.12 0.39 1.01 -0.75 4.58 5.35 2pg3A1 CYS 200 HB2 0.23 0.05 0.20 -0.04 2.97 3.41 2pg3A1 CYS 200 HB3 0.08 0.14 0.02 -0.04 2.97 3.16 2pg3A1 ALA 201 H 0.22 0.24 0.18 -0.55 8.40 8.49 2pg3A1 ALA 201 HA 0.25 0.16 0.31 -0.75 4.34 4.31 2pg3A1 ALA 201 HB3 0.28 0.04 0.13 -0.04 1.41 1.81 2pg3A1 ALA 202 H -0.45 0.07 -0.09 -0.55 8.40 7.38 2pg3A1 ALA 202 HA -0.13 0.10 0.37 -0.75 4.34 3.94 2pg3A1 ALA 202 HB3 -0.73 0.01 0.03 -0.04 1.41 0.68 2pg3A1 CYS 203 H -0.21 -0.04 -0.28 -0.55 8.50 7.41 2pg3A1 CYS 203 HA -0.09 0.11 0.47 -0.75 4.58 4.32 2pg3A1 CYS 203 HB2 -0.24 -0.06 0.04 -0.04 2.97 2.66 2pg3A1 CYS 203 HB3 -0.20 0.19 -0.06 -0.04 2.97 2.86 2pg3A1 HIS 204 H -0.09 0.49 -0.19 -0.55 8.41 8.08 2pg3A1 HIS 204 HA 0.03 0.09 0.38 -0.75 4.63 4.39 2pg3A1 HIS 204 HB2 0.05 0.08 0.16 -0.04 3.26 3.52 2pg3A1 HIS 204 HB3 0.06 -0.01 0.00 -0.04 3.20 3.22 2pg3A1 HIS 204 HD2 0.03 -0.02 -0.00 -0.04 6.97 6.93 2pg3A1 HIS 204 HE1 0.03 0.02 -0.19 -0.04 7.75 7.57 2pg3A1 LEU 205 H 0.11 0.52 0.00 -0.55 8.37 8.46 2pg3A1 LEU 205 HA 0.10 0.04 0.34 -0.75 4.35 4.07 2pg3A1 LEU 205 HB2 0.04 0.08 0.21 -0.04 1.64 1.93 2pg3A1 LEU 205 HB3 0.02 0.00 -0.03 -0.04 1.64 1.60 2pg3A1 LEU 205 HG -0.00 0.01 0.08 -0.04 1.64 1.68 2pg3A1 LEU 205 HD13 0.14 -0.00 0.01 -0.04 0.93 1.03 2pg3A1 LEU 205 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2pg3A1 ARG 206 H 0.05 0.45 -0.16 -0.55 8.46 8.25 2pg3A1 ARG 206 HA 0.21 -0.02 0.45 -0.75 4.34 4.23 2pg3A1 ARG 206 HB2 0.03 -0.05 0.13 -0.04 1.90 1.96 2pg3A1 ARG 206 HB3 0.07 0.12 0.15 -0.04 1.80 2.10 2pg3A1 ARG 206 HG2 0.41 0.07 -0.24 -0.04 1.67 1.87 2pg3A1 ARG 206 HG3 0.32 -0.06 0.02 -0.04 1.67 1.91 2pg3A1 ARG 206 HD2 -0.03 -0.15 -0.02 -0.04 3.22 2.98 2pg3A1 ARG 206 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2pg3A1 ALA 207 H 0.09 0.51 -0.21 -0.55 8.40 8.25 2pg3A1 ALA 207 HA 0.04 0.04 0.50 -0.75 4.34 4.16 2pg3A1 ALA 207 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 2pg3A1 ASN 208 H 0.10 0.67 -0.01 -0.55 8.53 8.75 2pg3A1 ASN 208 HA 0.05 0.06 0.56 -0.75 4.76 4.68 2pg3A1 ASN 208 HB2 0.09 0.10 0.20 -0.04 2.88 3.23 2pg3A1 ASN 208 HB3 0.07 -0.05 0.01 -0.04 2.79 2.79 2pg3A1 ASN 208 HD21 0.10 -0.02 -0.04 -0.04 7.03 7.04 2pg3A1 ASN 208 HD22 0.11 -0.05 -0.03 -0.04 7.74 7.73 2pg3A1 GLY 209 H 0.16 0.49 -0.17 -0.55 8.43 8.35 2pg3A1 GLY 209 HA2 0.16 -0.08 0.32 -0.51 4.01 3.90 2pg3A1 GLY 209 HA3 0.33 0.05 0.15 -0.51 4.01 4.02 2pg3A1 LEU 210 H 0.06 0.51 -0.15 -0.55 8.37 8.25 2pg3A1 LEU 210 HA -0.87 0.01 0.33 -0.75 4.35 3.06 2pg3A1 LEU 210 HB2 -1.25 0.02 0.11 -0.04 1.64 0.49 2pg3A1 LEU 210 HB3 -0.34 0.08 0.14 -0.04 1.64 1.48 2pg3A1 LEU 210 HG -0.42 0.01 -0.25 -0.04 1.64 0.94 2pg3A1 LEU 210 HD13 -1.15 -0.01 -0.00 -0.04 0.93 -0.27 2pg3A1 LEU 210 HD23 -0.45 0.00 -0.04 -0.04 0.89 0.36 2pg3A1 ALA 211 H -0.07 0.50 -0.27 -0.55 8.40 8.01 2pg3A1 ALA 211 HA -0.10 0.03 0.52 -0.75 4.34 4.04 2pg3A1 ALA 211 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 2pg3A1 GLN 212 H 0.03 0.65 -0.03 -0.55 8.47 8.57 2pg3A1 GLN 212 HA 0.02 0.03 0.52 -0.75 4.36 4.17 2pg3A1 GLN 212 HB2 0.09 0.02 0.15 -0.04 2.15 2.37 2pg3A1 GLN 212 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 2pg3A1 GLN 212 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 2pg3A1 GLN 212 HG3 0.05 0.17 0.07 -0.04 2.39 2.64 2pg3A1 GLN 212 HE21 0.06 -0.07 0.01 -0.04 6.97 6.93 2pg3A1 GLN 212 HE22 0.07 0.05 -0.01 -0.04 7.69 7.76 2pg3A1 TYR 213 H 0.12 0.52 -0.14 -0.55 8.29 8.24 2pg3A1 TYR 213 HA 0.02 0.02 0.26 -0.75 4.56 4.10 2pg3A1 TYR 213 HB2 0.08 -0.03 0.13 -0.04 3.06 3.21 2pg3A1 TYR 213 HB3 -0.10 0.09 0.10 -0.04 2.98 3.03 2pg3A1 TYR 213 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.03 2pg3A1 TYR 213 HE2 0.06 0.05 -0.02 -0.04 6.85 6.90 2pg3A1 GLN 214 H -0.10 0.31 -0.36 -0.55 8.47 7.77 2pg3A1 GLN 214 HA -0.32 0.06 0.43 -0.75 4.36 3.77 2pg3A1 GLN 214 HB2 -0.12 0.04 0.15 -0.04 2.15 2.18 2pg3A1 GLN 214 HB3 -0.12 -0.03 -0.00 -0.04 2.02 1.82 2pg3A1 GLN 214 HG2 -0.15 -0.04 -0.01 -0.04 2.40 2.16 2pg3A1 GLN 214 HG3 -0.17 0.08 -0.00 -0.04 2.39 2.26 2pg3A1 GLN 214 HE21 -0.16 -0.03 -0.05 -0.04 6.97 6.68 2pg3A1 GLN 214 HE22 -0.15 -0.02 -0.05 -0.04 7.69 7.43 2pg3A1 LYS 215 H -0.08 0.45 -0.07 -0.55 8.42 8.17 2pg3A1 LYS 215 HA -0.06 0.02 0.50 -0.75 4.32 4.03 2pg3A1 ASP 216 H -0.06 0.58 -0.21 -0.55 8.40 8.16 2pg3A1 ASP 216 HA -0.04 0.15 0.79 -0.75 4.63 4.77 2pg3A1 ASP 216 HB2 0.01 0.05 0.13 -0.04 2.71 2.87 2pg3A1 ASP 216 HB3 0.01 -0.09 0.09 -0.04 2.70 2.67 2pg3A1 ALA 217 H -0.12 0.26 -0.06 -0.55 8.40 7.93 2pg3A1 ALA 217 HA -0.28 0.13 0.20 -0.75 4.34 3.64 2pg3A1 ALA 217 HB3 -0.30 0.02 0.10 -0.04 1.41 1.19 2pg3A1 ALA 218 H -0.03 0.09 0.04 -0.55 8.40 7.95 2pg3A1 ALA 218 HA 0.05 0.12 0.41 -0.75 4.34 4.16 2pg3A1 ALA 218 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2pg3A1 THR 219 H 0.02 0.03 -0.33 -0.55 8.28 7.45 2pg3A1 THR 219 HA 0.03 0.06 0.38 -0.75 4.39 4.11 2pg3A1 THR 219 HB 0.03 0.13 0.03 -0.04 4.32 4.46 2pg3A1 THR 219 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.05 2pg3A1 VAL 220 H 0.09 0.42 -0.19 -0.55 8.24 8.02 2pg3A1 VAL 220 HA 0.09 -0.03 0.27 -0.75 4.13 3.72 2pg3A1 VAL 220 HB 0.32 0.24 0.11 -0.04 2.12 2.74 2pg3A1 VAL 220 HG13 0.21 -0.05 -0.13 -0.04 0.97 0.95 2pg3A1 VAL 220 HG23 0.13 0.01 -0.10 -0.04 0.95 0.95 2pg3A1 ALA 222 HA 0.03 -0.08 0.34 -0.75 4.34 3.88 2pg3A1 ALA 222 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2pg3A1 SER 223 H 0.05 0.60 -0.62 -0.55 8.46 7.94 2pg3A1 SER 223 HA 0.02 -0.01 0.43 -0.75 4.49 4.18 2pg3A1 SER 223 HB2 0.04 0.04 0.11 -0.04 3.95 4.10 2pg3A1 SER 223 HB3 0.05 0.09 0.15 -0.04 3.93 4.19 2pg3A1 LEU 224 H 0.04 0.66 0.32 -0.55 8.37 8.84 2pg3A1 LEU 224 HA 0.02 -0.01 0.41 -0.75 4.35 4.01 2pg3A1 LEU 224 HB2 0.01 -0.07 0.12 -0.04 1.64 1.65 2pg3A1 LEU 224 HB3 -0.00 0.03 -0.00 -0.04 1.64 1.62 2pg3A1 LEU 224 HG -0.09 0.05 -0.43 -0.04 1.64 1.13 2pg3A1 LEU 224 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 2pg3A1 LEU 224 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.57 2pg3A1 LYS 225 H -0.02 0.16 -0.16 -0.55 8.42 7.85 2pg3A1 LYS 225 HA -0.10 0.01 0.28 -0.75 4.32 3.76 2pg3A1 LYS 225 HB2 -0.01 0.09 0.16 -0.04 1.87 2.06 2pg3A1 LYS 225 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 2pg3A1 LYS 225 HG2 -0.11 -0.00 0.03 -0.04 1.46 1.34 2pg3A1 LYS 225 HG3 -0.05 -0.07 0.01 -0.04 1.46 1.31 2pg3A1 LYS 225 HD2 0.03 0.04 0.06 -0.04 1.69 1.78 2pg3A1 LYS 225 HD3 0.02 0.00 0.03 -0.04 1.68 1.70 2pg3A1 LYS 225 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 2pg3A1 LYS 225 HE3 0.08 -0.03 0.01 -0.04 2.99 3.01 2pg3A1 GLN 226 H -0.00 0.54 -0.19 -0.55 8.47 8.28 2pg3A1 GLN 226 HA -0.01 -0.03 0.36 -0.75 4.36 3.93 2pg3A1 GLN 226 HB2 0.00 0.10 0.13 -0.04 2.15 2.34 2pg3A1 GLN 226 HB3 0.00 0.11 0.12 -0.04 2.02 2.22 2pg3A1 GLN 226 HG2 -0.01 -0.03 0.09 -0.04 2.40 2.41 2pg3A1 GLN 226 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.31 2pg3A1 GLN 226 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 2pg3A1 GLN 226 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2pg3A1 LYS 227 H 0.01 0.43 -0.25 -0.55 8.42 8.06 2pg3A1 LYS 227 HA 0.00 0.04 0.53 -0.75 4.32 4.13 2pg3A1 LYS 227 HB2 0.06 0.07 0.11 -0.04 1.87 2.07 2pg3A1 LYS 227 HB3 0.11 -0.06 0.02 -0.04 1.79 1.81 2pg3A1 LYS 227 HG2 0.01 -0.08 0.01 -0.04 1.46 1.36 2pg3A1 LYS 227 HG3 0.03 0.23 0.08 -0.04 1.46 1.76 2pg3A1 LYS 227 HD2 0.10 -0.07 -0.05 -0.04 1.69 1.63 2pg3A1 LYS 227 HD3 0.14 0.02 0.02 -0.04 1.68 1.82 2pg3A1 LYS 227 HE2 0.05 -0.06 0.03 -0.04 2.99 2.96 2pg3A1 LYS 227 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 2pg3A1 VAL 228 H 0.00 0.41 -0.07 -0.55 8.24 8.03 2pg3A1 VAL 228 HA 0.06 0.14 0.70 -0.75 4.13 4.28 2pg3A1 VAL 228 HB 0.04 -0.02 -0.08 -0.04 2.12 2.02 2pg3A1 VAL 228 HG13 -0.06 0.03 -0.24 -0.04 0.97 0.65 2pg3A1 VAL 228 HG23 0.04 -0.02 0.03 -0.04 0.95 0.96 2pg3A1 GLY 229 H -0.01 0.43 -0.03 -0.55 8.43 8.28 2pg3A1 GLY 229 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 2pg3A1 GLY 229 HA3 0.00 0.10 0.88 -0.51 4.01 4.48 2pg3A1 LEU 230 H -0.02 0.17 -0.01 -0.55 8.37 7.96 2pg3A1 LEU 230 HA -0.02 0.04 0.16 -0.75 4.35 3.78 2pg3A1 LEU 230 HB2 -0.23 0.13 -0.21 -0.04 1.64 1.29 2pg3A1 LEU 230 HB3 -0.41 -0.01 -0.00 -0.04 1.64 1.18 2pg3A1 LEU 230 HG -0.14 0.02 -0.36 -0.04 1.64 1.12 2pg3A1 LEU 230 HD13 -0.73 -0.00 -0.16 -0.04 0.93 -0.01 2pg3A1 LEU 230 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76