============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 15 0.840 14.003 54.380 27.241 -99.200 -91.000 HIS 16 0.900 13.351 47.871 26.070 -99.200 -91.000 PHE 25 1.000 11.706 35.379 7.756 -99.200 -91.000 TYR 35 0.840 -3.903 45.408 -0.059 -99.200 -91.000 TYR 36 0.840 1.810 44.680 -7.381 -99.200 -91.000 TYR 70 0.840 -6.384 45.303 22.519 -99.200 -91.000 TRP 76 1.040 4.409 49.523 9.236 -99.200 -91.000 TRP6 76 1.020 3.194 49.250 7.219 -99.200 -91.000 PHE 77 1.000 9.119 43.020 10.794 -99.200 -91.000 TYR 92 0.840 0.154 50.810 20.343 -99.200 -91.000 TYR 97 0.840 -10.291 42.605 24.232 -99.200 -91.000 TRP 112 1.040 10.087 55.539 13.742 -99.200 -91.000 TRP6 112 1.020 9.282 55.346 11.559 -99.200 -91.000 TYR 114 0.840 18.796 50.873 9.092 -99.200 -91.000 TYR 115 0.840 12.655 52.660 4.992 -99.200 -91.000 PHE 118 1.000 12.829 57.995 3.890 -99.200 -91.000 PHE 128 1.000 6.848 52.983 7.013 -99.200 -91.000 HIS 131 0.900 5.718 62.581 3.692 -99.200 -91.000 PHE 135 1.000 15.511 53.454 -8.715 -99.200 -91.000 TYR 141 0.840 9.118 48.940 2.078 -99.200 -91.000 TRP 150 1.040 -5.842 37.275 14.718 -99.200 -91.000 TRP6 150 1.020 -5.580 39.405 13.726 -99.200 -91.000 PHE 156 1.000 0.838 47.392 2.517 -99.200 -91.000 HIS 160 0.900 10.750 54.799 -5.706 -99.200 -91.000 TYR 168 0.840 14.001 70.051 -3.334 -99.200 -91.000 TYR 185 0.840 13.085 38.895 12.573 -99.200 -91.000 PHE 200 1.000 11.131 63.405 17.518 -99.200 -91.000 TYR 211 0.840 11.955 70.927 10.560 -99.200 -91.000 TRP 218 1.040 9.022 67.425 -0.953 -99.200 -91.000 TRP6 218 1.020 7.436 66.679 0.625 -99.200 -91.000 HIS 219 0.900 5.245 72.838 -5.162 -99.200 -91.000 TYR 225 0.840 1.581 59.065 -6.905 -99.200 -91.000 TRP 241 1.040 9.909 69.899 18.021 -99.200 -91.000 TRP6 241 1.020 8.559 68.351 16.868 -99.200 -91.000 HIS 242 0.900 15.896 69.335 23.297 -99.200 -91.000 TYR 253 0.840 1.416 55.719 35.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c3aA1 VAL 24 HA -0.05 -0.08 0.22 -0.75 4.13 3.47 2c3aA1 VAL 24 HB 0.00 -0.01 0.07 -0.04 2.12 2.15 2c3aA1 VAL 24 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 2c3aA1 VAL 24 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.86 2c3aA1 LEU 25 H -0.12 0.11 0.10 -0.55 8.37 7.90 2c3aA1 LEU 25 HA 0.04 0.15 0.73 -0.75 4.35 4.52 2c3aA1 LEU 25 HB2 0.05 -0.09 0.13 -0.04 1.64 1.68 2c3aA1 LEU 25 HB3 0.00 0.04 -0.12 -0.04 1.64 1.52 2c3aA1 LEU 25 HG -0.02 0.06 -0.13 -0.04 1.64 1.51 2c3aA1 LEU 25 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 2c3aA1 LEU 25 HD23 -0.27 0.01 0.00 -0.04 0.89 0.59 2c3aA1 ASP 26 H 0.15 0.14 0.12 -0.55 8.40 8.27 2c3aA1 ASP 26 HA 0.30 0.18 0.61 -0.75 4.63 4.97 2c3aA1 ASP 26 HB2 0.05 0.03 -0.03 -0.04 2.71 2.72 2c3aA1 ASP 26 HB3 0.08 -0.04 -0.04 -0.04 2.70 2.66 2c3aA1 GLN 27 H -0.09 0.11 0.13 -0.55 8.47 8.07 2c3aA1 GLN 27 HA -1.02 0.10 0.51 -0.75 4.36 3.19 2c3aA1 GLN 27 HB2 -0.46 -0.07 0.21 -0.04 2.15 1.79 2c3aA1 GLN 27 HB3 -0.51 0.08 0.05 -0.04 2.02 1.60 2c3aA1 GLN 27 HG2 -3.71 0.01 0.04 -0.04 2.40 -1.31 2c3aA1 GLN 27 HG3 -1.10 -0.02 0.11 -0.04 2.39 1.34 2c3aA1 GLN 27 HE21 -0.07 0.26 0.13 -0.04 6.97 7.25 2c3aA1 GLN 27 HE22 -0.23 -0.46 0.19 -0.04 7.69 7.14 2c3aA1 LEU 28 H -0.23 0.21 0.26 -0.55 8.37 8.06 2c3aA1 LEU 28 HA -0.08 0.01 0.60 -0.75 4.35 4.12 2c3aA1 LEU 28 HB2 -0.06 0.09 0.05 -0.04 1.64 1.68 2c3aA1 LEU 28 HB3 -0.04 0.03 0.11 -0.04 1.64 1.70 2c3aA1 LEU 28 HG 0.01 0.09 0.08 -0.04 1.64 1.78 2c3aA1 LEU 28 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2c3aA1 LEU 28 HD23 -0.00 -0.04 -0.08 -0.04 0.89 0.73 2c3aA1 THR 29 H -0.06 0.12 0.19 -0.55 8.28 7.98 2c3aA1 THR 29 HA -0.08 0.18 0.88 -0.75 4.39 4.63 2c3aA1 THR 29 HB -0.05 -0.07 0.18 -0.04 4.32 4.34 2c3aA1 THR 29 HG23 -0.07 0.00 -0.09 -0.04 1.22 1.02 2c3aA1 ASP 30 H -0.03 0.05 0.13 -0.55 8.40 8.00 2c3aA1 ASP 30 HA -0.01 0.11 0.51 -0.75 4.63 4.50 2c3aA1 ASP 30 HB2 -0.02 -0.11 0.08 -0.04 2.71 2.62 2c3aA1 ASP 30 HB3 -0.00 0.27 0.05 -0.04 2.70 2.97 2c3aA1 PRO 31 HA 0.00 0.06 0.66 -0.51 4.44 4.65 2c3aA1 PRO 31 HB2 0.01 0.10 -0.02 -0.04 2.28 2.34 2c3aA1 PRO 31 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 2c3aA1 PRO 31 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 2c3aA1 PRO 31 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2c3aA1 PRO 31 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 2c3aA1 PRO 31 HD3 0.01 0.17 0.16 -0.04 3.65 3.94 2c3aA1 PRO 32 HA 0.02 0.07 0.36 -0.51 4.44 4.38 2c3aA1 PRO 32 HB2 0.01 -0.00 -0.00 -0.04 2.28 2.24 2c3aA1 PRO 32 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2c3aA1 PRO 32 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 2c3aA1 PRO 32 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2c3aA1 PRO 32 HD2 0.01 0.08 0.14 -0.04 3.68 3.86 2c3aA1 PRO 32 HD3 0.00 0.13 0.24 -0.04 3.65 3.99 2c3aA1 GLY 33 H 0.06 0.06 0.13 -0.55 8.43 8.14 2c3aA1 GLY 33 HA2 0.11 -0.06 0.33 -0.51 4.01 3.88 2c3aA1 GLY 33 HA3 0.05 0.10 0.64 -0.51 4.01 4.28 2c3aA1 VAL 34 H 0.05 0.07 -0.10 -0.55 8.24 7.71 2c3aA1 VAL 34 HA -0.00 0.43 0.61 -0.75 4.13 4.41 2c3aA1 VAL 34 HB -0.00 0.08 -0.00 -0.04 2.12 2.15 2c3aA1 VAL 34 HG13 0.02 0.05 -0.26 -0.04 0.97 0.74 2c3aA1 VAL 34 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 2c3aA1 ARG 35 H -0.14 0.49 0.23 -0.55 8.46 8.49 2c3aA1 ARG 35 HA -0.12 0.05 0.87 -0.75 4.34 4.39 2c3aA1 ARG 35 HB2 -0.81 -0.06 0.08 -0.04 1.90 1.07 2c3aA1 ARG 35 HB3 -0.45 0.01 0.16 -0.04 1.80 1.48 2c3aA1 ARG 35 HG2 -0.27 -0.05 -0.22 -0.04 1.67 1.09 2c3aA1 ARG 35 HG3 -0.21 0.11 -0.03 -0.04 1.67 1.49 2c3aA1 ARG 35 HD2 -0.17 -0.02 -0.07 -0.04 3.22 2.92 2c3aA1 ARG 35 HD3 -0.66 -0.05 -0.01 -0.04 3.22 2.46 2c3aA1 ARG 36 H -0.10 0.14 0.20 -0.55 8.46 8.14 2c3aA1 ARG 36 HA -0.13 0.47 0.84 -0.75 4.34 4.77 2c3aA1 ARG 36 HB2 -0.12 -0.03 0.18 -0.04 1.90 1.90 2c3aA1 ARG 36 HB3 -0.15 -0.03 -0.04 -0.04 1.80 1.53 2c3aA1 ARG 36 HG2 -0.07 0.01 -0.07 -0.04 1.67 1.50 2c3aA1 ARG 36 HG3 -0.08 -0.00 -0.01 -0.04 1.67 1.54 2c3aA1 ARG 36 HD2 -0.09 -0.01 -0.22 -0.04 3.22 2.85 2c3aA1 ARG 36 HD3 -0.09 0.11 -0.21 -0.04 3.22 2.98 2c3aA1 CYS 37 H -0.16 0.39 0.38 -0.55 8.50 8.57 2c3aA1 CYS 37 HA -0.18 0.33 0.83 -0.75 4.58 4.80 2c3aA1 CYS 37 HB2 -0.10 0.06 -0.23 -0.04 2.97 2.66 2c3aA1 CYS 37 HB3 -0.05 -0.05 -0.04 -0.04 2.97 2.80 2c3aA1 TYR 38 H -0.03 0.31 0.26 -0.55 8.29 8.28 2c3aA1 TYR 38 HA -0.17 0.16 0.62 -0.75 4.56 4.41 2c3aA1 TYR 38 HB2 0.08 -0.08 0.17 -0.04 3.06 3.19 2c3aA1 TYR 38 HB3 -0.17 -0.01 0.03 -0.04 2.98 2.80 2c3aA1 TYR 38 HD2 -0.05 -0.01 -0.00 -0.04 7.15 7.05 2c3aA1 TYR 38 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.81 2c3aA1 HIS 39 H 0.11 0.11 0.00 -0.55 8.41 8.09 2c3aA1 HIS 39 HA 0.01 0.15 0.74 -0.75 4.63 4.78 2c3aA1 HIS 39 HB2 0.03 -0.10 -0.04 -0.04 3.26 3.11 2c3aA1 HIS 39 HB3 0.02 0.16 -0.10 -0.04 3.20 3.24 2c3aA1 HIS 39 HD2 0.01 0.06 -0.00 -0.04 6.97 7.00 2c3aA1 HIS 39 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.59 2c3aA1 ILE 40 H 0.05 0.09 0.06 -0.55 8.25 7.90 2c3aA1 ILE 40 HA 0.03 0.14 0.45 -0.75 4.18 4.04 2c3aA1 ILE 40 HB -0.01 -0.07 0.02 -0.04 1.89 1.79 2c3aA1 ILE 40 HG12 -0.03 0.04 -0.14 -0.04 1.49 1.32 2c3aA1 ILE 40 HG13 -0.04 -0.04 -0.57 -0.04 1.21 0.52 2c3aA1 ILE 40 HG23 0.01 0.01 -0.24 -0.04 0.93 0.68 2c3aA1 ILE 40 HD13 -0.08 -0.01 -0.48 -0.04 0.88 0.27 2c3aA1 GLN 41 H 0.04 0.04 0.10 -0.55 8.47 8.11 2c3aA1 GLN 41 HA 0.04 0.15 0.62 -0.75 4.36 4.42 2c3aA1 GLN 41 HB2 0.05 0.06 0.04 -0.04 2.15 2.25 2c3aA1 GLN 41 HB3 0.05 -0.03 0.12 -0.04 2.02 2.12 2c3aA1 GLN 41 HG2 0.04 -0.06 -0.01 -0.04 2.40 2.32 2c3aA1 GLN 41 HG3 0.05 0.08 -0.01 -0.04 2.39 2.47 2c3aA1 GLN 41 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 2c3aA1 GLN 41 HE22 0.05 0.04 -0.05 -0.04 7.69 7.69 2c3aA1 ALA 42 H 0.04 0.11 0.13 -0.55 8.40 8.13 2c3aA1 ALA 42 HA 0.02 0.09 0.45 -0.75 4.34 4.15 2c3aA1 ALA 42 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 2c3aA1 GLY 43 H 0.05 0.10 0.01 -0.55 8.43 8.04 2c3aA1 GLY 43 HA2 0.07 0.11 0.57 -0.51 4.01 4.25 2c3aA1 GLY 43 HA3 0.07 0.01 0.31 -0.51 4.01 3.88 2c3aA1 LEU 44 H 0.13 0.52 0.27 -0.55 8.37 8.74 2c3aA1 LEU 44 HA 0.11 0.06 0.33 -0.75 4.35 4.09 2c3aA1 LEU 44 HB2 0.30 -0.07 0.04 -0.04 1.64 1.87 2c3aA1 LEU 44 HB3 0.33 0.19 -0.05 -0.04 1.64 2.07 2c3aA1 LEU 44 HG 0.11 -0.07 -0.15 -0.04 1.64 1.49 2c3aA1 LEU 44 HD13 0.24 -0.00 -0.15 -0.04 0.93 0.98 2c3aA1 LEU 44 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 2c3aA1 PRO 45 HA 0.04 0.05 0.57 -0.51 4.44 4.59 2c3aA1 PRO 45 HB2 -0.01 0.05 -0.16 -0.04 2.28 2.12 2c3aA1 PRO 45 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 2c3aA1 PRO 45 HG2 0.15 0.03 -0.05 -0.04 2.03 2.11 2c3aA1 PRO 45 HG3 0.05 0.05 -0.04 -0.04 2.03 2.05 2c3aA1 PRO 45 HD2 0.13 0.06 0.15 -0.04 3.68 3.98 2c3aA1 PRO 45 HD3 0.07 0.14 0.14 -0.04 3.65 3.96 2c3aA1 ASP 46 H -0.04 0.13 0.05 -0.55 8.40 7.99 2c3aA1 ASP 46 HA -0.40 0.15 0.45 -0.75 4.63 4.08 2c3aA1 ASP 46 HB2 0.06 0.15 -0.05 -0.04 2.71 2.82 2c3aA1 ASP 46 HB3 -0.04 -0.00 0.11 -0.04 2.70 2.73 2c3aA1 PRO 47 HA -0.55 0.14 0.30 -0.51 4.44 3.82 2c3aA1 PRO 47 HB2 -1.05 0.02 -0.11 -0.04 2.28 1.10 2c3aA1 PRO 47 HB3 -1.54 0.05 -0.07 -0.04 2.02 0.42 2c3aA1 PRO 47 HG2 -1.26 -0.01 -0.12 -0.04 2.03 0.59 2c3aA1 PRO 47 HG3 -1.54 0.06 -0.09 -0.04 2.03 0.42 2c3aA1 PRO 47 HD2 -1.85 0.02 0.13 -0.04 3.68 1.94 2c3aA1 PRO 47 HD3 -1.21 0.38 0.14 -0.04 3.65 2.92 2c3aA1 PHE 48 H -0.26 0.03 -0.42 -0.55 8.34 7.14 2c3aA1 PHE 48 HA -0.16 0.17 0.60 -0.75 4.62 4.47 2c3aA1 PHE 48 HB2 -0.10 -0.02 -0.06 -0.04 3.15 2.93 2c3aA1 PHE 48 HB3 -0.08 -0.01 0.05 -0.04 3.06 2.98 2c3aA1 PHE 48 HD2 -0.12 0.00 -0.09 -0.04 7.28 7.03 2c3aA1 PHE 48 HE2 0.04 0.04 -0.21 -0.04 7.38 7.21 2c3aA1 PHE 48 HZ -0.01 -0.04 -0.51 -0.04 7.32 6.71 2c3aA1 GLN 49 H -0.13 0.39 -0.38 -0.55 8.47 7.81 2c3aA1 GLN 49 HA -0.03 0.05 0.54 -0.75 4.36 4.17 2c3aA1 GLN 49 HB2 -0.04 -0.12 0.04 -0.04 2.15 1.98 2c3aA1 GLN 49 HB3 -0.10 0.08 0.05 -0.04 2.02 2.01 2c3aA1 GLN 49 HG2 -0.05 -0.08 -0.04 -0.04 2.40 2.19 2c3aA1 GLN 49 HG3 -0.07 0.22 -0.17 -0.04 2.39 2.32 2c3aA1 GLN 49 HE21 -0.02 -0.11 0.02 -0.04 6.97 6.82 2c3aA1 GLN 49 HE22 -0.04 0.18 0.01 -0.04 7.69 7.79 2c3aA1 PRO 50 HA -0.09 0.06 0.50 -0.51 4.44 4.40 2c3aA1 PRO 50 HB2 -0.05 0.00 0.09 -0.04 2.28 2.28 2c3aA1 PRO 50 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.00 2c3aA1 PRO 50 HG2 -0.03 -0.05 0.09 -0.04 2.03 2.01 2c3aA1 PRO 50 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 2c3aA1 PRO 50 HD2 -0.03 0.00 0.22 -0.04 3.68 3.83 2c3aA1 PRO 50 HD3 -0.01 0.33 0.29 -0.04 3.65 4.21 2c3aA1 PRO 51 HA -0.21 0.10 0.45 -0.51 4.44 4.27 2c3aA1 PRO 51 HB2 -0.30 -0.01 0.20 -0.04 2.28 2.12 2c3aA1 PRO 51 HB3 -0.25 0.00 -0.02 -0.04 2.02 1.72 2c3aA1 PRO 51 HG2 -0.15 0.25 0.04 -0.04 2.03 2.12 2c3aA1 PRO 51 HG3 -0.17 -0.02 0.10 -0.04 2.03 1.89 2c3aA1 PRO 51 HD2 -0.11 -0.00 0.16 -0.04 3.68 3.69 2c3aA1 PRO 51 HD3 -0.15 0.23 0.19 -0.04 3.65 3.88 2c3aA1 SER 52 H -0.47 0.53 0.36 -0.55 8.46 8.34 2c3aA1 SER 52 HA -0.13 0.13 0.70 -0.75 4.49 4.45 2c3aA1 SER 52 HB2 -1.04 0.08 0.16 -0.04 3.95 3.11 2c3aA1 SER 52 HB3 -0.07 -0.02 0.15 -0.04 3.93 3.94 2c3aA1 LEU 53 H -0.24 0.18 0.12 -0.55 8.37 7.89 2c3aA1 LEU 53 HA -0.01 0.15 0.74 -0.75 4.35 4.48 2c3aA1 LEU 53 HB2 -0.06 -0.06 0.10 -0.04 1.64 1.59 2c3aA1 LEU 53 HB3 0.01 0.11 0.07 -0.04 1.64 1.80 2c3aA1 LEU 53 HG 0.24 -0.05 -0.17 -0.04 1.64 1.62 2c3aA1 LEU 53 HD13 0.22 -0.02 -0.00 -0.04 0.93 1.09 2c3aA1 LEU 53 HD23 0.11 0.03 0.09 -0.04 0.89 1.08 2c3aA1 PRO 54 HA -0.05 0.02 0.40 -0.51 4.44 4.30 2c3aA1 PRO 54 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.24 2c3aA1 PRO 54 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 2c3aA1 PRO 54 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2c3aA1 PRO 54 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2c3aA1 PRO 54 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 2c3aA1 PRO 54 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 2c3aA1 ILE 55 H -0.06 0.05 0.22 -0.55 8.25 7.91 2c3aA1 ILE 55 HA -0.08 0.26 0.74 -0.75 4.18 4.35 2c3aA1 ILE 55 HB -0.07 -0.08 0.15 -0.04 1.89 1.84 2c3aA1 ILE 55 HG12 -0.13 0.10 0.02 -0.04 1.49 1.44 2c3aA1 ILE 55 HG13 -0.11 -0.00 0.09 -0.04 1.21 1.14 2c3aA1 ILE 55 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 2c3aA1 ILE 55 HD13 -0.12 -0.00 -0.02 -0.04 0.88 0.70 2c3aA1 THR 56 H -0.04 0.26 0.34 -0.55 8.28 8.29 2c3aA1 THR 56 HA -0.06 0.13 0.84 -0.75 4.39 4.55 2c3aA1 THR 56 HB 0.08 0.02 0.13 -0.04 4.32 4.51 2c3aA1 THR 56 HG23 -0.08 0.00 -0.06 -0.04 1.22 1.05 2c3aA1 VAL 57 H -0.16 0.19 0.20 -0.55 8.24 7.92 2c3aA1 VAL 57 HA -0.12 0.27 1.03 -0.75 4.13 4.56 2c3aA1 VAL 57 HB -0.10 -0.02 0.10 -0.04 2.12 2.07 2c3aA1 VAL 57 HG13 -0.19 0.00 -0.20 -0.04 0.97 0.54 2c3aA1 VAL 57 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.64 2c3aA1 TYR 58 H -0.11 0.61 0.38 -0.55 8.29 8.61 2c3aA1 TYR 58 HA 0.01 0.17 0.93 -0.75 4.56 4.91 2c3aA1 TYR 58 HB2 -0.43 0.02 0.07 -0.04 3.06 2.68 2c3aA1 TYR 58 HB3 0.07 0.05 -0.06 -0.04 2.98 3.01 2c3aA1 TYR 58 HD2 -0.17 0.01 -0.30 -0.04 7.15 6.65 2c3aA1 TYR 58 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.65 2c3aA1 TYR 59 H 0.34 0.53 0.28 -0.55 8.29 8.90 2c3aA1 TYR 59 HA 0.14 0.20 1.01 -0.75 4.56 5.16 2c3aA1 TYR 59 HB2 0.06 -0.02 0.08 -0.04 3.06 3.13 2c3aA1 TYR 59 HB3 0.07 -0.03 0.04 -0.04 2.98 3.02 2c3aA1 TYR 59 HD2 0.03 0.10 -0.03 -0.04 7.15 7.22 2c3aA1 TYR 59 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 2c3aA1 ALA 60 H 0.22 0.76 0.30 -0.55 8.40 9.13 2c3aA1 ALA 60 HA 0.18 0.17 0.64 -0.75 4.34 4.57 2c3aA1 ALA 60 HB3 0.17 0.00 -0.15 -0.04 1.41 1.39 2c3aA1 VAL 61 H 0.06 0.24 0.08 -0.55 8.24 8.06 2c3aA1 VAL 61 HA 0.02 0.34 1.09 -0.75 4.13 4.83 2c3aA1 VAL 61 HB -0.07 -0.03 0.12 -0.04 2.12 2.10 2c3aA1 VAL 61 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.58 2c3aA1 VAL 61 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.83 2c3aA1 LEU 62 H -0.07 0.59 0.20 -0.55 8.37 8.54 2c3aA1 LEU 62 HA 0.11 0.10 0.70 -0.75 4.35 4.50 2c3aA1 LEU 62 HB2 -0.08 0.05 -0.10 -0.04 1.64 1.47 2c3aA1 LEU 62 HB3 -0.33 -0.02 0.14 -0.04 1.64 1.39 2c3aA1 LEU 62 HG 0.12 -0.09 -0.36 -0.04 1.64 1.27 2c3aA1 LEU 62 HD13 0.27 0.02 -0.31 -0.04 0.93 0.87 2c3aA1 LEU 62 HD23 -0.08 0.02 -0.25 -0.04 0.89 0.53 2c3aA1 GLU 63 H -0.94 0.25 0.09 -0.55 8.60 7.45 2c3aA1 GLU 63 HA -0.10 0.02 0.25 -0.75 4.29 3.71 2c3aA1 GLU 63 HB2 -0.65 0.07 0.15 -0.04 2.09 1.61 2c3aA1 GLU 63 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.95 2c3aA1 GLU 63 HG2 -0.05 -0.01 0.00 -0.04 2.34 2.25 2c3aA1 GLU 63 HG3 -0.06 0.01 0.04 -0.04 2.34 2.29 2c3aA1 ARG 64 H 0.33 0.12 0.04 -0.55 8.46 8.40 2c3aA1 ARG 64 HA 0.11 0.26 0.93 -0.75 4.34 4.88 2c3aA1 ARG 64 HB2 0.12 -0.08 -0.04 -0.04 1.90 1.86 2c3aA1 ARG 64 HB3 0.10 0.08 0.06 -0.04 1.80 2.00 2c3aA1 ARG 64 HG2 0.25 -0.03 0.10 -0.04 1.67 1.95 2c3aA1 ARG 64 HG3 0.11 0.05 0.00 -0.04 1.67 1.79 2c3aA1 ARG 64 HD2 0.15 -0.09 -0.17 -0.04 3.22 3.07 2c3aA1 ARG 64 HD3 0.18 0.04 -0.00 -0.04 3.22 3.39 2c3aA1 ALA 65 H 0.11 0.14 0.07 -0.55 8.40 8.17 2c3aA1 ALA 65 HA 0.18 0.17 -0.25 -0.75 4.34 3.69 2c3aA1 ALA 65 HB3 0.10 -0.02 -0.19 -0.04 1.41 1.27 2c3aA1 CYS 66 H 0.17 -0.07 -0.31 -0.55 8.50 7.73 2c3aA1 CYS 66 HA 0.25 0.22 0.94 -0.75 4.58 5.24 2c3aA1 CYS 66 HB2 0.20 -0.05 -0.01 -0.04 2.97 3.06 2c3aA1 CYS 66 HB3 0.45 0.06 0.08 -0.04 2.97 3.52 2c3aA1 ARG 67 H 0.18 0.09 0.08 -0.55 8.46 8.25 2c3aA1 ARG 67 HA 0.14 0.17 0.86 -0.75 4.34 4.75 2c3aA1 ARG 67 HB2 0.03 -0.01 0.19 -0.04 1.90 2.07 2c3aA1 ARG 67 HB3 -0.26 0.04 0.27 -0.04 1.80 1.81 2c3aA1 ARG 67 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2c3aA1 ARG 67 HG3 -0.02 -0.09 0.08 -0.04 1.67 1.60 2c3aA1 ARG 67 HD2 -0.19 0.11 0.10 -0.04 3.22 3.20 2c3aA1 ARG 67 HD3 -0.15 -0.00 0.05 -0.04 3.22 3.08 2c3aA1 SER 68 H 0.01 0.17 0.19 -0.55 8.46 8.29 2c3aA1 SER 68 HA 0.23 0.18 0.89 -0.75 4.49 5.04 2c3aA1 SER 68 HB2 0.15 -0.02 0.00 -0.04 3.95 4.05 2c3aA1 SER 68 HB3 0.31 0.13 0.02 -0.04 3.93 4.35 2c3aA1 VAL 69 H 0.12 0.70 0.34 -0.55 8.24 8.85 2c3aA1 VAL 69 HA 0.13 0.21 0.97 -0.75 4.13 4.69 2c3aA1 VAL 69 HB 0.16 -0.04 -0.29 -0.04 2.12 1.91 2c3aA1 VAL 69 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 2c3aA1 VAL 69 HG23 0.10 0.01 -0.31 -0.04 0.95 0.71 2c3aA1 LEU 70 H 0.07 0.57 0.20 -0.55 8.37 8.67 2c3aA1 LEU 70 HA -0.06 0.31 1.07 -0.75 4.35 4.91 2c3aA1 LEU 70 HB2 0.01 0.00 -0.13 -0.04 1.64 1.49 2c3aA1 LEU 70 HB3 0.04 0.05 0.13 -0.04 1.64 1.82 2c3aA1 LEU 70 HG 0.00 -0.09 -0.43 -0.04 1.64 1.08 2c3aA1 LEU 70 HD13 -0.05 0.05 -0.26 -0.04 0.93 0.62 2c3aA1 LEU 70 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2c3aA1 LEU 71 H -0.19 0.83 0.28 -0.55 8.37 8.73 2c3aA1 LEU 71 HA -0.15 0.05 0.73 -0.75 4.35 4.23 2c3aA1 LEU 71 HB2 -0.69 -0.05 0.20 -0.04 1.64 1.05 2c3aA1 LEU 71 HB3 -1.23 -0.00 -0.03 -0.04 1.64 0.34 2c3aA1 LEU 71 HG -0.29 0.09 -0.07 -0.04 1.64 1.33 2c3aA1 LEU 71 HD13 -0.55 -0.00 -0.10 -0.04 0.93 0.24 2c3aA1 LEU 71 HD23 -0.05 -0.01 -0.25 -0.04 0.89 0.54 2c3aA1 ASN 72 H 0.10 0.25 0.17 -0.55 8.53 8.51 2c3aA1 ASN 72 HA 0.10 0.22 0.82 -0.75 4.76 5.15 2c3aA1 ASN 72 HB2 0.07 0.01 -0.05 -0.04 2.88 2.87 2c3aA1 ASN 72 HB3 0.04 -0.00 -0.25 -0.04 2.79 2.54 2c3aA1 ASN 72 HD21 0.09 0.00 -0.05 -0.04 7.03 7.04 2c3aA1 ASN 72 HD22 0.07 -0.00 -0.20 -0.04 7.74 7.57 2c3aA1 ALA 73 H 0.12 0.36 0.11 -0.55 8.40 8.44 2c3aA1 ALA 73 HA -0.07 0.05 0.29 -0.75 4.34 3.85 2c3aA1 ALA 73 HB3 -0.66 0.05 -0.04 -0.04 1.41 0.72 2c3aA1 PRO 74 HA 0.05 0.02 0.53 -0.51 4.44 4.53 2c3aA1 PRO 74 HB2 0.09 -0.00 -0.01 -0.04 2.28 2.32 2c3aA1 PRO 74 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 2c3aA1 PRO 74 HG2 0.14 0.02 0.07 -0.04 2.03 2.22 2c3aA1 PRO 74 HG3 0.09 0.04 0.07 -0.04 2.03 2.19 2c3aA1 PRO 74 HD2 0.08 0.11 0.19 -0.04 3.68 4.01 2c3aA1 PRO 74 HD3 0.07 0.14 0.12 -0.04 3.65 3.94 2c3aA1 SER 75 H 0.05 0.16 0.23 -0.55 8.46 8.36 2c3aA1 SER 75 HA 0.08 0.21 0.86 -0.75 4.49 4.89 2c3aA1 SER 75 HB2 0.06 0.19 0.05 -0.04 3.95 4.22 2c3aA1 SER 75 HB3 0.06 -0.01 0.09 -0.04 3.93 4.02 2c3aA1 GLU 76 H 0.18 0.23 0.08 -0.55 8.60 8.55 2c3aA1 GLU 76 HA 0.04 0.11 0.63 -0.75 4.29 4.32 2c3aA1 GLU 76 HB2 0.19 0.05 0.07 -0.04 2.09 2.35 2c3aA1 GLU 76 HB3 0.47 0.03 -0.02 -0.04 1.99 2.43 2c3aA1 GLU 76 HG2 0.19 0.04 -0.02 -0.04 2.34 2.51 2c3aA1 GLU 76 HG3 -0.11 -0.03 -0.01 -0.04 2.34 2.15 2c3aA1 ALA 77 H 0.15 0.07 -0.27 -0.55 8.40 7.80 2c3aA1 ALA 77 HA -0.32 0.04 0.20 -0.75 4.34 3.51 2c3aA1 ALA 77 HB3 0.11 0.04 -0.02 -0.04 1.41 1.50 2c3aA1 PRO 78 HA -0.10 0.07 0.46 -0.51 4.44 4.36 2c3aA1 PRO 78 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 2c3aA1 PRO 78 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2c3aA1 PRO 78 HG2 0.00 0.08 0.05 -0.04 2.03 2.12 2c3aA1 PRO 78 HG3 -0.02 0.10 0.04 -0.04 2.03 2.12 2c3aA1 PRO 78 HD2 0.00 0.24 -0.25 -0.04 3.68 3.62 2c3aA1 PRO 78 HD3 0.01 0.08 0.02 -0.04 3.65 3.72 2c3aA1 GLN 79 H -0.07 0.17 -0.24 -0.55 8.47 7.79 2c3aA1 GLN 79 HA -0.07 0.00 0.28 -0.75 4.36 3.81 2c3aA1 GLN 79 HB2 -0.07 0.02 0.08 -0.04 2.15 2.15 2c3aA1 GLN 79 HB3 -0.09 0.04 -0.07 -0.04 2.02 1.85 2c3aA1 GLN 79 HG2 -0.03 -0.01 0.00 -0.04 2.40 2.33 2c3aA1 GLN 79 HG3 -0.04 0.01 0.00 -0.04 2.39 2.32 2c3aA1 GLN 79 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 2c3aA1 GLN 79 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2c3aA1 ILE 80 H -0.30 0.37 -0.44 -0.55 8.25 7.33 2c3aA1 ILE 80 HA -0.31 0.01 0.33 -0.75 4.18 3.46 2c3aA1 ILE 80 HB -0.61 0.20 0.11 -0.04 1.89 1.55 2c3aA1 ILE 80 HG12 -0.69 0.10 -0.04 -0.04 1.49 0.81 2c3aA1 ILE 80 HG13 -1.99 -0.09 -0.14 -0.04 1.21 -1.05 2c3aA1 ILE 80 HG23 -0.52 -0.03 -0.11 -0.04 0.93 0.24 2c3aA1 ILE 80 HD13 -1.22 -0.02 -0.04 -0.04 0.88 -0.45 2c3aA1 VAL 81 H -0.26 0.37 -0.09 -0.55 8.24 7.72 2c3aA1 VAL 81 HA -0.18 -0.00 0.50 -0.75 4.13 3.69 2c3aA1 VAL 81 HB -0.15 0.04 0.24 -0.04 2.12 2.21 2c3aA1 VAL 81 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 2c3aA1 VAL 81 HG23 -0.57 0.00 -0.02 -0.04 0.95 0.32 2c3aA1 ARG 82 H -0.06 0.45 0.09 -0.55 8.46 8.38 2c3aA1 ARG 82 HA 0.03 0.17 0.39 -0.75 4.34 4.17 2c3aA1 ARG 82 HB2 0.00 -0.02 0.10 -0.04 1.90 1.95 2c3aA1 ARG 82 HB3 -0.02 0.00 0.07 -0.04 1.80 1.82 2c3aA1 ARG 82 HG2 -0.03 0.07 -0.32 -0.04 1.67 1.34 2c3aA1 ARG 82 HG3 -0.01 -0.05 -0.07 -0.04 1.67 1.49 2c3aA1 ARG 82 HD2 -0.04 0.01 -0.31 -0.04 3.22 2.85 2c3aA1 ARG 82 HD3 -0.02 -0.05 -0.13 -0.04 3.22 2.97 2c3aA1 GLY 83 H -0.05 0.38 -0.67 -0.55 8.43 7.54 2c3aA1 GLY 83 HA2 -0.03 0.10 0.78 -0.51 4.01 4.35 2c3aA1 GLY 83 HA3 -0.05 -0.05 0.36 -0.51 4.01 3.76 2c3aA1 ALA 84 H -0.01 0.26 -0.21 -0.55 8.40 7.89 2c3aA1 ALA 84 HA -0.07 0.08 0.79 -0.75 4.34 4.38 2c3aA1 ALA 84 HB3 -0.04 0.06 0.13 -0.04 1.41 1.52 2c3aA1 SER 85 H -0.11 0.12 0.16 -0.55 8.46 8.09 2c3aA1 SER 85 HA -0.07 0.04 0.43 -0.75 4.49 4.14 2c3aA1 SER 85 HB2 -0.07 0.13 0.18 -0.04 3.95 4.15 2c3aA1 SER 85 HB3 -0.11 -0.05 0.17 -0.04 3.93 3.90 2c3aA1 GLU 86 H -0.06 0.14 0.19 -0.55 8.60 8.32 2c3aA1 GLU 86 HA -0.07 0.17 0.56 -0.75 4.29 4.19 2c3aA1 GLU 86 HB2 -0.04 0.07 0.16 -0.04 2.09 2.23 2c3aA1 GLU 86 HB3 -0.04 -0.09 0.15 -0.04 1.99 1.97 2c3aA1 GLU 86 HG2 -0.03 -0.02 -0.11 -0.04 2.34 2.14 2c3aA1 GLU 86 HG3 -0.03 0.05 0.02 -0.04 2.34 2.33 2c3aA1 ASP 87 H -0.06 0.05 -0.07 -0.55 8.40 7.76 2c3aA1 ASP 87 HA -0.05 0.10 0.39 -0.75 4.63 4.32 2c3aA1 ASP 87 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.72 2c3aA1 ASP 87 HB3 -0.05 -0.04 0.08 -0.04 2.70 2.65 2c3aA1 VAL 88 H -0.13 0.01 -0.22 -0.55 8.24 7.35 2c3aA1 VAL 88 HA -0.09 0.07 0.30 -0.75 4.13 3.66 2c3aA1 VAL 88 HB -0.10 -0.11 0.11 -0.04 2.12 1.98 2c3aA1 VAL 88 HG13 -0.35 0.05 -0.07 -0.04 0.97 0.55 2c3aA1 VAL 88 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 2c3aA1 ARG 89 H -0.27 0.30 -0.45 -0.55 8.46 7.49 2c3aA1 ARG 89 HA -0.77 0.07 0.40 -0.75 4.34 3.29 2c3aA1 ARG 89 HB2 -0.15 0.15 0.06 -0.04 1.90 1.92 2c3aA1 ARG 89 HB3 -0.09 -0.09 -0.01 -0.04 1.80 1.58 2c3aA1 ARG 89 HG2 -0.17 -0.09 -0.01 -0.04 1.67 1.36 2c3aA1 ARG 89 HG3 -0.48 0.04 -0.08 -0.04 1.67 1.12 2c3aA1 ARG 89 HD2 -0.11 0.21 -0.34 -0.04 3.22 2.94 2c3aA1 ARG 89 HD3 -0.08 -0.11 0.00 -0.04 3.22 2.99 2c3aA1 LYS 90 H -0.09 0.30 -0.38 -0.55 8.42 7.71 2c3aA1 LYS 90 HA -0.01 -0.02 0.44 -0.75 4.32 3.98 2c3aA1 LYS 90 HB2 -0.02 0.08 0.08 -0.04 1.87 1.97 2c3aA1 LYS 90 HB3 -0.00 -0.08 0.00 -0.04 1.79 1.67 2c3aA1 LYS 90 HG2 -0.03 0.02 0.08 -0.04 1.46 1.48 2c3aA1 LYS 90 HG3 -0.03 0.03 0.13 -0.04 1.46 1.55 2c3aA1 LYS 90 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 2c3aA1 LYS 90 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.68 2c3aA1 LYS 90 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.98 2c3aA1 LYS 90 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 2c3aA1 GLN 91 H 0.02 0.35 -0.27 -0.55 8.47 8.02 2c3aA1 GLN 91 HA 0.06 0.13 0.84 -0.75 4.36 4.64 2c3aA1 GLN 91 HB2 0.04 -0.11 0.01 -0.04 2.15 2.05 2c3aA1 GLN 91 HB3 0.10 0.03 0.05 -0.04 2.02 2.15 2c3aA1 GLN 91 HG2 0.05 -0.08 0.02 -0.04 2.40 2.35 2c3aA1 GLN 91 HG3 0.06 0.11 0.07 -0.04 2.39 2.59 2c3aA1 GLN 91 HE21 0.03 -0.05 0.03 -0.04 6.97 6.93 2c3aA1 GLN 91 HE22 0.03 0.01 0.05 -0.04 7.69 7.75 2c3aA1 PRO 92 HA 0.17 0.20 0.61 -0.51 4.44 4.91 2c3aA1 PRO 92 HB2 -0.06 -0.23 -0.04 -0.04 2.28 1.91 2c3aA1 PRO 92 HB3 0.00 0.06 -0.10 -0.04 2.02 1.95 2c3aA1 PRO 92 HG2 0.03 -0.05 0.07 -0.04 2.03 2.03 2c3aA1 PRO 92 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2c3aA1 PRO 92 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 2c3aA1 PRO 92 HD3 0.05 0.19 0.15 -0.04 3.65 4.01 2c3aA1 TYR 93 H -0.32 0.45 0.24 -0.55 8.29 8.11 2c3aA1 TYR 93 HA 0.03 0.12 0.76 -0.75 4.56 4.72 2c3aA1 TYR 93 HB2 -0.08 -0.03 0.03 -0.04 3.06 2.95 2c3aA1 TYR 93 HB3 -0.27 0.08 -0.03 -0.04 2.98 2.72 2c3aA1 TYR 93 HD2 -0.78 0.09 -0.41 -0.04 7.15 6.01 2c3aA1 TYR 93 HE2 -0.27 0.06 -0.31 -0.04 6.85 6.28 2c3aA1 ASN 94 H 0.16 0.10 0.22 -0.55 8.53 8.46 2c3aA1 ASN 94 HA 0.05 0.27 0.97 -0.75 4.76 5.29 2c3aA1 ASN 94 HB2 0.11 -0.11 0.21 -0.04 2.88 3.04 2c3aA1 ASN 94 HB3 0.09 0.11 0.13 -0.04 2.79 3.08 2c3aA1 ASN 94 HD21 0.05 0.02 0.02 -0.04 7.03 7.07 2c3aA1 ASN 94 HD22 0.07 -0.02 0.07 -0.04 7.74 7.82 2c3aA1 LEU 95 H 0.17 0.46 0.26 -0.55 8.37 8.71 2c3aA1 LEU 95 HA 0.19 0.33 1.03 -0.75 4.35 5.14 2c3aA1 LEU 95 HB2 0.31 -0.05 -0.06 -0.04 1.64 1.80 2c3aA1 LEU 95 HB3 0.15 -0.03 0.10 -0.04 1.64 1.82 2c3aA1 LEU 95 HG 0.10 0.04 -0.28 -0.04 1.64 1.46 2c3aA1 LEU 95 HD13 0.06 0.02 -0.08 -0.04 0.93 0.90 2c3aA1 LEU 95 HD23 -0.35 -0.01 -0.11 -0.04 0.89 0.38 2c3aA1 THR 96 H 0.12 0.71 0.40 -0.55 8.28 8.96 2c3aA1 THR 96 HA 0.15 0.28 0.97 -0.75 4.39 5.03 2c3aA1 THR 96 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 2c3aA1 THR 96 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2c3aA1 ILE 97 H 0.12 0.65 0.34 -0.55 8.25 8.81 2c3aA1 ILE 97 HA -0.03 0.31 1.08 -0.75 4.18 4.79 2c3aA1 ILE 97 HB 0.16 -0.01 0.17 -0.04 1.89 2.17 2c3aA1 ILE 97 HG12 0.06 -0.02 -0.18 -0.04 1.49 1.31 2c3aA1 ILE 97 HG13 0.20 -0.08 -0.22 -0.04 1.21 1.06 2c3aA1 ILE 97 HG23 0.02 0.07 -0.04 -0.04 0.93 0.94 2c3aA1 ILE 97 HD13 0.05 0.02 -0.06 -0.04 0.88 0.84 2c3aA1 ALA 98 H -0.19 0.61 0.37 -0.55 8.40 8.65 2c3aA1 ALA 98 HA -0.16 0.35 1.14 -0.75 4.34 4.91 2c3aA1 ALA 98 HB3 -0.24 -0.03 0.03 -0.04 1.41 1.13 2c3aA1 TRP 99 H -0.12 0.57 0.44 -0.55 7.97 8.31 2c3aA1 TRP 99 HA -0.17 0.38 1.19 -0.75 4.62 5.27 2c3aA1 TRP 99 HB2 -0.41 -0.11 0.15 -0.04 3.23 2.82 2c3aA1 TRP 99 HB3 -0.48 0.03 0.05 -0.04 3.23 2.78 2c3aA1 TRP 99 HD1 -0.12 0.00 -0.20 -0.04 7.22 6.86 2c3aA1 TRP 99 HE1 0.03 0.10 -0.27 -0.04 10.20 10.02 2c3aA1 TRP 99 HE3 -0.29 0.00 -0.16 -0.04 7.59 7.11 2c3aA1 TRP 99 HZ2 -0.03 0.10 -0.58 -0.04 7.44 6.89 2c3aA1 TRP 99 HZ3 -0.63 -0.07 -0.18 -0.04 7.13 6.21 2c3aA1 TRP 99 HH2 -0.49 0.06 -0.10 -0.04 7.19 6.63 2c3aA1 PHE 100 H 0.24 0.52 0.39 -0.55 8.34 8.93 2c3aA1 PHE 100 HA 0.00 0.26 1.11 -0.75 4.62 5.24 2c3aA1 PHE 100 HB2 -0.10 -0.09 -0.07 -0.04 3.15 2.86 2c3aA1 PHE 100 HB3 -0.04 0.02 -0.13 -0.04 3.06 2.87 2c3aA1 PHE 100 HD2 -0.04 0.05 -0.31 -0.04 7.28 6.94 2c3aA1 PHE 100 HE2 -0.05 0.01 -0.16 -0.04 7.38 7.13 2c3aA1 PHE 100 HZ -0.13 0.13 -0.12 -0.04 7.32 7.16 2c3aA1 ARG 101 H 0.08 0.51 0.29 -0.55 8.46 8.79 2c3aA1 ARG 101 HA -0.32 0.22 1.07 -0.75 4.34 4.56 2c3aA1 ARG 101 HB2 -0.15 -0.02 0.07 -0.04 1.90 1.76 2c3aA1 ARG 101 HB3 -0.06 -0.07 0.07 -0.04 1.80 1.71 2c3aA1 ARG 101 HG2 -0.59 0.28 0.18 -0.04 1.67 1.50 2c3aA1 ARG 101 HG3 -0.98 -0.02 -0.04 -0.04 1.67 0.59 2c3aA1 ARG 101 HD2 -0.10 0.00 -0.12 -0.04 3.22 2.95 2c3aA1 ARG 101 HD3 -0.17 -0.00 -0.04 -0.04 3.22 2.96 2c3aA1 MET 102 H -0.15 0.50 0.19 -0.55 8.47 8.47 2c3aA1 MET 102 HA -0.04 0.12 0.73 -0.75 4.52 4.56 2c3aA1 MET 102 HB2 -0.09 -0.04 -0.01 -0.04 2.15 1.98 2c3aA1 MET 102 HB3 -0.07 -0.06 0.09 -0.04 2.03 1.95 2c3aA1 MET 102 HG2 -0.05 -0.09 -0.02 -0.04 2.63 2.43 2c3aA1 MET 102 HG3 -0.02 0.19 0.05 -0.04 2.56 2.74 2c3aA1 MET 102 HE3 0.12 0.01 -0.01 -0.04 2.10 2.18 2c3aA1 GLY 103 H 0.04 0.62 0.16 -0.55 8.43 8.69 2c3aA1 GLY 103 HA2 -0.00 0.18 0.50 -0.51 4.01 4.17 2c3aA1 GLY 103 HA3 0.02 0.02 0.29 -0.51 4.01 3.83 2c3aA1 GLY 104 H 0.02 0.17 0.05 -0.55 8.43 8.12 2c3aA1 GLY 104 HA2 0.02 0.03 0.53 -0.51 4.01 4.09 2c3aA1 GLY 104 HA3 0.02 0.02 0.34 -0.51 4.01 3.87 2c3aA1 ASN 105 H 0.07 0.23 0.25 -0.55 8.53 8.52 2c3aA1 ASN 105 HA 0.13 0.02 0.29 -0.75 4.76 4.44 2c3aA1 ASN 105 HB2 -0.00 -0.05 -0.05 -0.04 2.88 2.73 2c3aA1 ASN 105 HB3 -0.02 0.11 -0.07 -0.04 2.79 2.77 2c3aA1 ASN 105 HD21 -0.16 -0.06 0.07 -0.04 7.03 6.84 2c3aA1 ASN 105 HD22 -0.08 0.02 0.07 -0.04 7.74 7.70 2c3aA1 CYS 106 H 0.18 0.29 -0.36 -0.55 8.50 8.07 2c3aA1 CYS 106 HA 0.35 0.23 0.45 -0.75 4.58 4.85 2c3aA1 CYS 106 HB2 0.13 -0.03 -0.63 -0.04 2.97 2.39 2c3aA1 CYS 106 HB3 0.07 0.10 -0.50 -0.04 2.97 2.61 2c3aA1 ALA 107 H 0.35 0.63 0.23 -0.55 8.40 9.06 2c3aA1 ALA 107 HA 0.08 0.27 0.67 -0.75 4.34 4.60 2c3aA1 ALA 107 HB3 -0.11 -0.01 -0.12 -0.04 1.41 1.13 2c3aA1 ILE 108 H 0.16 0.61 0.25 -0.55 8.25 8.71 2c3aA1 ILE 108 HA 0.21 0.42 0.89 -0.75 4.18 4.95 2c3aA1 ILE 108 HB 0.13 -0.15 0.18 -0.04 1.89 2.01 2c3aA1 ILE 108 HG12 0.07 0.01 -0.49 -0.04 1.49 1.03 2c3aA1 ILE 108 HG13 0.09 -0.17 -0.25 -0.04 1.21 0.85 2c3aA1 ILE 108 HG23 0.22 0.04 -0.16 -0.04 0.93 0.99 2c3aA1 ILE 108 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 2c3aA1 PRO 109 HA -0.20 0.11 0.82 -0.51 4.44 4.65 2c3aA1 PRO 109 HB2 0.03 0.02 -0.08 -0.04 2.28 2.20 2c3aA1 PRO 109 HB3 -0.11 0.01 -0.03 -0.04 2.02 1.85 2c3aA1 PRO 109 HG2 0.19 -0.00 -0.01 -0.04 2.03 2.17 2c3aA1 PRO 109 HG3 0.53 0.02 -0.06 -0.04 2.03 2.48 2c3aA1 PRO 109 HD2 0.20 0.14 0.25 -0.04 3.68 4.24 2c3aA1 PRO 109 HD3 0.31 0.28 0.25 -0.04 3.65 4.45 2c3aA1 ILE 110 H -0.22 0.63 0.44 -0.55 8.25 8.55 2c3aA1 ILE 110 HA 0.13 0.22 0.82 -0.75 4.18 4.60 2c3aA1 ILE 110 HB -0.19 0.04 0.08 -0.04 1.89 1.78 2c3aA1 ILE 110 HG12 -0.01 0.03 -0.13 -0.04 1.49 1.35 2c3aA1 ILE 110 HG13 -0.03 0.01 -0.16 -0.04 1.21 0.99 2c3aA1 ILE 110 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.72 2c3aA1 ILE 110 HD13 -0.39 -0.01 -0.25 -0.04 0.88 0.19 2c3aA1 THR 111 H -0.26 0.27 0.36 -0.55 8.28 8.11 2c3aA1 THR 111 HA -0.48 0.26 0.53 -0.75 4.39 3.94 2c3aA1 THR 111 HB -1.77 -0.00 -0.05 -0.04 4.32 2.46 2c3aA1 THR 111 HG23 -0.29 -0.02 -0.08 -0.04 1.22 0.79 2c3aA1 VAL 112 H -0.31 0.51 0.29 -0.55 8.24 8.18 2c3aA1 VAL 112 HA -0.15 0.21 1.04 -0.75 4.13 4.48 2c3aA1 VAL 112 HB -0.11 -0.03 0.04 -0.04 2.12 1.97 2c3aA1 VAL 112 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 2c3aA1 VAL 112 HG23 -0.14 -0.01 -0.21 -0.04 0.95 0.55 2c3aA1 MET 113 H -0.05 0.70 0.38 -0.55 8.47 8.95 2c3aA1 MET 113 HA -0.16 0.11 0.70 -0.75 4.52 4.42 2c3aA1 MET 113 HB2 0.12 -0.04 0.13 -0.04 2.15 2.32 2c3aA1 MET 113 HB3 -0.19 0.08 0.10 -0.04 2.03 1.98 2c3aA1 MET 113 HG2 -0.03 0.04 0.01 -0.04 2.63 2.61 2c3aA1 MET 113 HG3 -0.06 -0.12 -0.44 -0.04 2.56 1.91 2c3aA1 MET 113 HE3 0.15 0.02 0.04 -0.04 2.10 2.27 2c3aA1 GLU 114 H -0.30 0.20 0.20 -0.55 8.60 8.15 2c3aA1 GLU 114 HA -0.01 0.28 1.08 -0.75 4.29 4.89 2c3aA1 GLU 114 HB2 -0.11 -0.04 0.09 -0.04 2.09 1.98 2c3aA1 GLU 114 HB3 -0.04 -0.02 0.07 -0.04 1.99 1.96 2c3aA1 GLU 114 HG2 0.00 0.10 0.00 -0.04 2.34 2.40 2c3aA1 GLU 114 HG3 -0.05 -0.03 -0.38 -0.04 2.34 1.83 2c3aA1 TYR 115 H 0.16 0.65 0.47 -0.55 8.29 9.02 2c3aA1 TYR 115 HA -0.04 0.33 1.04 -0.75 4.56 5.14 2c3aA1 TYR 115 HB2 -0.02 -0.19 0.12 -0.04 3.06 2.93 2c3aA1 TYR 115 HB3 -0.06 0.06 0.12 -0.04 2.98 3.06 2c3aA1 TYR 115 HD2 0.00 0.07 -0.11 -0.04 7.15 7.08 2c3aA1 TYR 115 HE2 0.02 0.07 -0.07 -0.04 6.85 6.83 2c3aA1 THR 116 H 0.01 0.67 0.27 -0.55 8.28 8.69 2c3aA1 THR 116 HA -0.04 0.15 0.56 -0.75 4.39 4.30 2c3aA1 THR 116 HB 0.00 0.03 -0.24 -0.04 4.32 4.07 2c3aA1 THR 116 HG23 -0.03 0.01 -0.17 -0.04 1.22 1.00 2c3aA1 GLU 117 H -0.05 0.12 0.03 -0.55 8.60 8.15 2c3aA1 GLU 117 HA -0.05 0.02 0.29 -0.75 4.29 3.79 2c3aA1 GLU 117 HB2 -0.04 0.11 0.27 -0.04 2.09 2.39 2c3aA1 GLU 117 HB3 -0.02 0.00 0.20 -0.04 1.99 2.13 2c3aA1 GLU 117 HG2 -0.03 -0.08 -0.20 -0.04 2.34 1.99 2c3aA1 GLU 117 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 2c3aA1 CYS 118 H -0.32 0.29 -0.05 -0.55 8.50 7.88 2c3aA1 CYS 118 HA -0.27 0.18 0.63 -0.75 4.58 4.36 2c3aA1 CYS 118 HB2 -1.94 -0.05 0.01 -0.04 2.97 0.94 2c3aA1 CYS 118 HB3 -1.05 0.07 -0.12 -0.04 2.97 1.82 2c3aA1 SER 119 H -0.16 0.29 0.16 -0.55 8.46 8.20 2c3aA1 SER 119 HA 0.04 0.13 0.71 -0.75 4.49 4.62 2c3aA1 SER 119 HB2 -0.02 0.10 0.09 -0.04 3.95 4.09 2c3aA1 SER 119 HB3 0.03 -0.04 -0.12 -0.04 3.93 3.75 2c3aA1 TYR 120 H 0.39 0.24 0.16 -0.55 8.29 8.54 2c3aA1 TYR 120 HA 0.19 0.10 0.45 -0.75 4.56 4.55 2c3aA1 TYR 120 HB2 0.05 -0.02 0.10 -0.04 3.06 3.15 2c3aA1 TYR 120 HB3 0.03 0.10 0.08 -0.04 2.98 3.14 2c3aA1 TYR 120 HD2 0.03 0.14 0.14 -0.04 7.15 7.42 2c3aA1 TYR 120 HE2 0.01 0.23 0.04 -0.04 6.85 7.08 2c3aA1 ASN 121 H 0.13 0.01 -0.38 -0.55 8.53 7.74 2c3aA1 ASN 121 HA 0.07 0.20 0.74 -0.75 4.76 5.01 2c3aA1 LYS 122 H 0.06 0.42 -0.60 -0.55 8.42 7.75 2c3aA1 LYS 122 HA 0.02 0.03 0.54 -0.75 4.32 4.15 2c3aA1 LYS 122 HB2 0.01 0.03 -0.02 -0.04 1.87 1.84 2c3aA1 LYS 122 HB3 0.00 0.09 0.12 -0.04 1.79 1.96 2c3aA1 LYS 122 HG2 0.02 0.15 0.15 -0.04 1.46 1.74 2c3aA1 LYS 122 HG3 0.01 -0.11 -0.11 -0.04 1.46 1.21 2c3aA1 LYS 122 HD2 -0.00 0.21 0.08 -0.04 1.69 1.93 2c3aA1 LYS 122 HD3 0.01 -0.07 0.08 -0.04 1.68 1.65 2c3aA1 LYS 122 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2c3aA1 LYS 122 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 2c3aA1 SER 123 H 0.01 0.09 0.11 -0.55 8.46 8.12 2c3aA1 SER 123 HA 0.00 0.03 0.44 -0.75 4.49 4.21 2c3aA1 SER 123 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 2c3aA1 SER 123 HB3 -0.01 0.10 -0.07 -0.04 3.93 3.91 2c3aA1 LEU 124 H -0.02 0.11 0.13 -0.55 8.37 8.05 2c3aA1 LEU 124 HA 0.02 0.03 0.37 -0.75 4.35 4.02 2c3aA1 LEU 124 HB2 -0.04 -0.07 0.09 -0.04 1.64 1.58 2c3aA1 LEU 124 HB3 -0.04 0.11 0.11 -0.04 1.64 1.78 2c3aA1 LEU 124 HG -0.09 0.08 -0.21 -0.04 1.64 1.38 2c3aA1 LEU 124 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.66 2c3aA1 LEU 124 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2c3aA1 GLY 125 H -0.09 0.09 0.08 -0.55 8.43 7.97 2c3aA1 GLY 125 HA2 -0.63 -0.05 0.24 -0.51 4.01 3.06 2c3aA1 GLY 125 HA3 -0.57 0.15 0.33 -0.51 4.01 3.40 2c3aA1 ALA 126 H -0.07 0.35 -0.64 -0.55 8.40 7.51 2c3aA1 ALA 126 HA 0.01 0.19 0.68 -0.75 4.34 4.47 2c3aA1 ALA 126 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 2c3aA1 CYS 127 H 0.05 0.38 -0.26 -0.55 8.50 8.12 2c3aA1 CYS 127 HA -0.06 0.14 0.82 -0.75 4.58 4.73 2c3aA1 CYS 127 HB2 0.10 0.09 -0.05 -0.04 2.97 3.06 2c3aA1 CYS 127 HB3 -0.06 0.18 -0.06 -0.04 2.97 2.99 2c3aA1 PRO 128 HA 0.01 0.31 0.62 -0.51 4.44 4.87 2c3aA1 PRO 128 HB2 -0.01 -0.09 0.01 -0.04 2.28 2.15 2c3aA1 PRO 128 HB3 0.02 0.02 0.17 -0.04 2.02 2.19 2c3aA1 PRO 128 HG2 -0.03 -0.00 0.24 -0.04 2.03 2.20 2c3aA1 PRO 128 HG3 -0.01 -0.05 0.19 -0.04 2.03 2.12 2c3aA1 PRO 128 HD2 -0.06 0.24 0.19 -0.04 3.68 4.01 2c3aA1 PRO 128 HD3 -0.05 0.04 0.35 -0.04 3.65 3.95 2c3aA1 ILE 129 H -0.03 0.30 -0.07 -0.55 8.25 7.91 2c3aA1 ILE 129 HA -0.10 0.28 1.00 -0.75 4.18 4.60 2c3aA1 ILE 129 HB -0.06 -0.03 -0.01 -0.04 1.89 1.76 2c3aA1 ILE 129 HG12 -0.19 0.01 -0.09 -0.04 1.49 1.17 2c3aA1 ILE 129 HG13 -0.09 -0.07 -0.54 -0.04 1.21 0.47 2c3aA1 ILE 129 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2c3aA1 ILE 129 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.66 2c3aA1 ARG 130 H -0.11 0.64 0.31 -0.55 8.46 8.74 2c3aA1 ARG 130 HA -0.20 0.18 0.98 -0.75 4.34 4.55 2c3aA1 ARG 130 HB2 -0.10 -0.03 -0.10 -0.04 1.90 1.63 2c3aA1 ARG 130 HB3 -0.27 0.12 0.09 -0.04 1.80 1.69 2c3aA1 ARG 130 HG2 0.16 -0.00 -0.16 -0.04 1.67 1.62 2c3aA1 ARG 130 HG3 0.01 -0.08 -0.69 -0.04 1.67 0.87 2c3aA1 ARG 130 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.10 2c3aA1 ARG 130 HD3 0.24 0.03 0.00 -0.04 3.22 3.46 2c3aA1 THR 131 H -0.26 0.36 0.24 -0.55 8.28 8.07 2c3aA1 THR 131 HA -0.14 0.15 0.84 -0.75 4.39 4.49 2c3aA1 THR 131 HB -0.13 0.33 -0.02 -0.04 4.32 4.46 2c3aA1 THR 131 HG23 -0.10 -0.04 -0.29 -0.04 1.22 0.75 2c3aA1 GLN 132 H -0.15 0.23 0.19 -0.55 8.47 8.19 2c3aA1 GLN 132 HA -0.07 0.11 0.57 -0.75 4.36 4.22 2c3aA1 GLN 132 HB2 -0.16 -0.11 0.05 -0.04 2.15 1.89 2c3aA1 GLN 132 HB3 -0.07 -0.05 0.02 -0.04 2.02 1.87 2c3aA1 GLN 132 HG2 -0.11 -0.03 -0.09 -0.04 2.40 2.13 2c3aA1 GLN 132 HG3 -0.05 0.15 -0.18 -0.04 2.39 2.27 2c3aA1 GLN 132 HE21 -0.06 -0.13 0.03 -0.04 6.97 6.77 2c3aA1 GLN 132 HE22 -0.10 0.44 0.16 -0.04 7.69 8.15 2c3aA1 PRO 133 HA -0.06 0.07 0.55 -0.51 4.44 4.49 2c3aA1 PRO 133 HB2 0.32 -0.00 0.04 -0.04 2.28 2.60 2c3aA1 PRO 133 HB3 0.16 0.01 0.07 -0.04 2.02 2.22 2c3aA1 PRO 133 HG2 0.15 0.13 0.15 -0.04 2.03 2.41 2c3aA1 PRO 133 HG3 0.04 0.00 0.13 -0.04 2.03 2.17 2c3aA1 PRO 133 HD2 0.04 0.12 -0.06 -0.04 3.68 3.73 2c3aA1 PRO 133 HD3 -0.02 0.19 0.26 -0.04 3.65 4.04 2c3aA1 ARG 134 H -0.13 0.46 0.40 -0.55 8.46 8.64 2c3aA1 ARG 134 HA 0.06 0.31 0.76 -0.75 4.34 4.72 2c3aA1 ARG 134 HB2 -0.11 -0.10 0.13 -0.04 1.90 1.78 2c3aA1 ARG 134 HB3 -0.05 -0.06 -0.14 -0.04 1.80 1.52 2c3aA1 ARG 134 HG2 -0.06 0.22 -0.09 -0.04 1.67 1.69 2c3aA1 ARG 134 HG3 -0.08 -0.13 -0.04 -0.04 1.67 1.38 2c3aA1 ARG 134 HD2 -0.03 -0.03 -0.28 -0.04 3.22 2.83 2c3aA1 ARG 134 HD3 -0.00 0.04 -0.52 -0.04 3.22 2.69 2c3aA1 TRP 135 H 0.16 0.35 0.28 -0.55 7.97 8.21 2c3aA1 TRP 135 HA 0.00 0.39 1.10 -0.75 4.62 5.36 2c3aA1 TRP 135 HB2 -0.02 0.03 0.00 -0.04 3.23 3.20 2c3aA1 TRP 135 HB3 -0.01 -0.15 -0.07 -0.04 3.23 2.96 2c3aA1 TRP 135 HD1 -0.01 0.03 -0.38 -0.04 7.22 6.82 2c3aA1 TRP 135 HE1 0.00 0.06 -0.09 -0.04 10.20 10.12 2c3aA1 TRP 135 HE3 0.05 -0.11 -0.09 -0.04 7.59 7.40 2c3aA1 TRP 135 HZ2 -0.15 -0.05 -0.13 -0.04 7.44 7.07 2c3aA1 TRP 135 HZ3 -0.01 -0.05 -0.26 -0.04 7.13 6.77 2c3aA1 TRP 135 HH2 -0.65 -0.02 -0.42 -0.04 7.19 6.06 2c3aA1 ASN 136 H 0.28 0.60 0.34 -0.55 8.53 9.21 2c3aA1 ASN 136 HA -0.13 0.07 0.69 -0.75 4.76 4.63 2c3aA1 ASN 136 HB2 -0.05 -0.03 -0.16 -0.04 2.88 2.60 2c3aA1 ASN 136 HB3 -0.18 0.06 0.08 -0.04 2.79 2.71 2c3aA1 ASN 136 HD21 -0.11 0.22 -0.10 -0.04 7.03 7.00 2c3aA1 ASN 136 HD22 -0.03 -0.06 -0.13 -0.04 7.74 7.48 2c3aA1 TYR 137 H -0.15 0.20 0.10 -0.55 8.29 7.88 2c3aA1 TYR 137 HA 0.13 0.03 0.38 -0.75 4.56 4.34 2c3aA1 TYR 137 HB2 0.39 0.19 0.02 -0.04 3.06 3.61 2c3aA1 TYR 137 HB3 0.13 -0.08 -0.03 -0.04 2.98 2.96 2c3aA1 TYR 137 HD2 0.16 0.07 -0.12 -0.04 7.15 7.21 2c3aA1 TYR 137 HE2 0.09 0.05 0.03 -0.04 6.85 6.98 2c3aA1 TYR 138 H 0.53 0.38 -0.31 -0.55 8.29 8.34 2c3aA1 TYR 138 HA -0.20 0.22 0.61 -0.75 4.56 4.43 2c3aA1 TYR 138 HB2 0.44 0.07 0.02 -0.04 3.06 3.55 2c3aA1 TYR 138 HB3 -0.03 0.00 0.02 -0.04 2.98 2.93 2c3aA1 TYR 138 HD2 0.28 0.07 -0.00 -0.04 7.15 7.45 2c3aA1 TYR 138 HE2 0.33 0.00 -0.09 -0.04 6.85 7.05 2c3aA1 ASP 139 H -0.01 0.05 -0.27 -0.55 8.40 7.63 2c3aA1 ASP 139 HA -1.09 0.21 0.13 -0.75 4.63 3.12 2c3aA1 ASP 139 HB2 -0.62 0.08 -0.01 -0.04 2.71 2.12 2c3aA1 ASP 139 HB3 -0.52 -0.01 -0.03 -0.04 2.70 2.09 2c3aA1 SER 140 H -0.13 0.03 -0.27 -0.55 8.46 7.55 2c3aA1 SER 140 HA -0.10 0.16 0.62 -0.75 4.49 4.41 2c3aA1 SER 140 HB2 0.03 -0.00 0.12 -0.04 3.95 4.06 2c3aA1 SER 140 HB3 0.02 -0.08 0.04 -0.04 3.93 3.87 2c3aA1 PHE 141 H -0.56 0.26 -0.22 -0.55 8.34 7.27 2c3aA1 PHE 141 HA -0.15 0.37 0.59 -0.75 4.62 4.68 2c3aA1 PHE 141 HB2 -0.14 0.09 0.26 -0.04 3.15 3.32 2c3aA1 PHE 141 HB3 -0.13 0.03 -0.04 -0.04 3.06 2.88 2c3aA1 PHE 141 HD2 -0.06 -0.12 -0.12 -0.04 7.28 6.94 2c3aA1 PHE 141 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.36 2c3aA1 PHE 141 HZ -0.51 -0.06 -0.06 -0.04 7.32 6.66 2c3aA1 SER 142 H -0.56 0.23 0.12 -0.55 8.46 7.71 2c3aA1 SER 142 HA -0.47 0.30 1.04 -0.75 4.49 4.61 2c3aA1 SER 142 HB2 -0.33 -0.08 -0.07 -0.04 3.95 3.42 2c3aA1 SER 142 HB3 -0.67 0.02 0.08 -0.04 3.93 3.31 2c3aA1 ALA 143 H -0.50 0.45 0.30 -0.55 8.40 8.11 2c3aA1 ALA 143 HA -0.14 0.10 0.45 -0.75 4.34 4.00 2c3aA1 ALA 143 HB3 -0.14 0.05 -0.12 -0.04 1.41 1.16 2c3aA1 VAL 144 H 0.07 0.20 0.14 -0.55 8.24 8.11 2c3aA1 VAL 144 HA -0.21 0.15 1.03 -0.75 4.13 4.34 2c3aA1 VAL 144 HB 0.10 0.02 0.07 -0.04 2.12 2.26 2c3aA1 VAL 144 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 2c3aA1 VAL 144 HG23 0.13 0.03 -0.00 -0.04 0.95 1.07 2c3aA1 SER 145 H -0.01 0.27 0.01 -0.55 8.46 8.19 2c3aA1 SER 145 HA -0.01 0.08 0.10 -0.75 4.49 3.91 2c3aA1 SER 145 HB2 0.02 0.06 -0.00 -0.04 3.95 3.98 2c3aA1 SER 145 HB3 -0.00 -0.14 -0.09 -0.04 3.93 3.66 2c3aA1 ASP 147 HB2 0.04 -0.13 0.03 -0.04 2.71 2.61 2c3aA1 ASP 147 HB3 0.04 -0.04 -0.05 -0.04 2.70 2.61 2c3aA1 ASN 148 H 0.08 0.62 0.15 -0.55 8.53 8.84 2c3aA1 ASN 148 HA 0.12 0.16 0.29 -0.75 4.76 4.59 2c3aA1 ASN 148 HB2 0.04 0.18 0.15 -0.04 2.88 3.21 2c3aA1 ASN 148 HB3 0.12 -0.15 0.16 -0.04 2.79 2.88 2c3aA1 ASN 148 HD21 0.12 -0.02 -0.00 -0.04 7.03 7.09 2c3aA1 ASN 148 HD22 0.14 -0.07 0.04 -0.04 7.74 7.80 2c3aA1 LEU 149 H 0.12 0.01 -0.29 -0.55 8.37 7.67 2c3aA1 LEU 149 HA 0.19 0.17 0.65 -0.75 4.35 4.61 2c3aA1 LEU 149 HB2 0.09 0.00 -0.14 -0.04 1.64 1.56 2c3aA1 LEU 149 HB3 0.12 -0.02 0.02 -0.04 1.64 1.71 2c3aA1 LEU 149 HG 0.06 -0.08 -0.02 -0.04 1.64 1.56 2c3aA1 LEU 149 HD13 0.05 0.05 -0.23 -0.04 0.93 0.76 2c3aA1 LEU 149 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2c3aA1 GLY 150 H 0.18 0.08 0.04 -0.55 8.43 8.18 2c3aA1 GLY 150 HA2 0.26 0.37 1.02 -0.51 4.01 5.15 2c3aA1 GLY 150 HA3 0.06 -0.04 0.26 -0.51 4.01 3.78 2c3aA1 PHE 151 H -0.32 0.55 0.29 -0.55 8.34 8.32 2c3aA1 PHE 151 HA -0.55 0.27 0.93 -0.75 4.62 4.51 2c3aA1 PHE 151 HB2 -2.97 0.00 -0.13 -0.04 3.15 0.01 2c3aA1 PHE 151 HB3 -1.24 -0.10 0.08 -0.04 3.06 1.75 2c3aA1 PHE 151 HD2 -1.16 -0.02 -0.21 -0.04 7.28 5.85 2c3aA1 PHE 151 HE2 -0.41 -0.02 -0.15 -0.04 7.38 6.76 2c3aA1 PHE 151 HZ -0.05 -0.04 -0.14 -0.04 7.32 7.05 2c3aA1 LEU 152 H -0.65 0.70 0.27 -0.55 8.37 8.15 2c3aA1 LEU 152 HA -0.15 0.20 0.94 -0.75 4.35 4.59 2c3aA1 LEU 152 HB2 -0.15 -0.08 -0.24 -0.04 1.64 1.14 2c3aA1 LEU 152 HB3 -0.29 0.02 -0.01 -0.04 1.64 1.32 2c3aA1 LEU 152 HG -0.31 0.03 -0.31 -0.04 1.64 1.01 2c3aA1 LEU 152 HD13 0.05 0.01 -0.20 -0.04 0.93 0.75 2c3aA1 LEU 152 HD23 0.05 0.00 -0.17 -0.04 0.89 0.73 2c3aA1 MET 153 H -0.06 0.86 0.44 -0.55 8.47 9.17 2c3aA1 MET 153 HA -0.10 0.32 1.04 -0.75 4.52 5.03 2c3aA1 MET 153 HB2 0.08 -0.04 0.06 -0.04 2.15 2.21 2c3aA1 MET 153 HB3 0.21 -0.01 -0.07 -0.04 2.03 2.12 2c3aA1 MET 153 HG2 0.40 0.09 -0.03 -0.04 2.63 3.04 2c3aA1 MET 153 HG3 0.21 -0.03 -0.23 -0.04 2.56 2.47 2c3aA1 MET 153 HE3 -0.21 -0.01 -0.16 -0.04 2.10 1.68 2c3aA1 HIS 154 H 0.18 0.55 0.20 -0.55 8.41 8.79 2c3aA1 HIS 154 HA 0.04 -0.02 0.84 -0.75 4.63 4.74 2c3aA1 HIS 154 HB2 -0.18 0.20 0.10 -0.04 3.26 3.35 2c3aA1 HIS 154 HB3 -0.67 -0.05 -0.10 -0.04 3.20 2.33 2c3aA1 HIS 154 HD2 -0.07 0.03 -0.78 -0.04 6.97 6.10 2c3aA1 HIS 154 HE1 0.06 -0.03 -0.20 -0.04 7.75 7.55 2c3aA1 ALA 155 H 0.15 0.23 -0.06 -0.55 8.40 8.18 2c3aA1 ALA 155 HA 0.10 0.14 0.34 -0.75 4.34 4.17 2c3aA1 ALA 155 HB3 -0.22 -0.00 0.05 -0.04 1.41 1.20 2c3aA1 PRO 156 HA -0.37 0.10 0.31 -0.51 4.44 3.97 2c3aA1 PRO 156 HB2 0.23 0.07 -0.19 -0.04 2.28 2.34 2c3aA1 PRO 156 HB3 0.26 -0.01 -0.09 -0.04 2.02 2.13 2c3aA1 PRO 156 HG2 0.17 0.00 -0.26 -0.04 2.03 1.90 2c3aA1 PRO 156 HG3 0.13 -0.03 -0.20 -0.04 2.03 1.89 2c3aA1 PRO 156 HD2 0.13 0.18 -0.09 -0.04 3.68 3.86 2c3aA1 PRO 156 HD3 0.13 0.01 -0.49 -0.04 3.65 3.27 2c3aA1 ALA 157 H -0.41 0.18 0.13 -0.55 8.40 7.76 2c3aA1 ALA 157 HA -0.03 0.03 0.50 -0.75 4.34 4.08 2c3aA1 ALA 157 HB3 -0.13 0.04 0.07 -0.04 1.41 1.35 2c3aA1 PHE 158 H 0.08 0.10 0.15 -0.55 8.34 8.12 2c3aA1 PHE 158 HA -0.72 0.13 0.37 -0.75 4.62 3.65 2c3aA1 PHE 158 HB2 -0.11 -0.08 -0.09 -0.04 3.15 2.83 2c3aA1 PHE 158 HB3 -0.11 -0.02 0.07 -0.04 3.06 2.96 2c3aA1 PHE 158 HD2 -0.13 0.00 -0.03 -0.04 7.28 7.07 2c3aA1 PHE 158 HE2 0.01 0.03 -0.01 -0.04 7.38 7.36 2c3aA1 PHE 158 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 2c3aA1 GLU 159 H -0.04 0.05 -0.28 -0.55 8.60 7.79 2c3aA1 GLU 159 HA -0.22 0.10 0.25 -0.75 4.29 3.66 2c3aA1 GLU 159 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 2c3aA1 GLU 159 HB3 -0.04 0.05 0.13 -0.04 1.99 2.09 2c3aA1 GLU 159 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 2c3aA1 GLU 159 HG3 -0.00 0.00 -0.00 -0.04 2.34 2.30 2c3aA1 THR 160 H -0.05 0.42 -0.70 -0.55 8.28 7.40 2c3aA1 THR 160 HA 0.25 0.11 0.65 -0.75 4.39 4.64 2c3aA1 THR 160 HB 0.48 -0.05 -0.02 -0.04 4.32 4.68 2c3aA1 THR 160 HG23 0.13 -0.04 -0.10 -0.04 1.22 1.17 2c3aA1 ALA 161 H -0.18 0.44 -0.10 -0.55 8.40 8.01 2c3aA1 ALA 161 HA 0.24 0.11 0.56 -0.75 4.34 4.50 2c3aA1 ALA 161 HB3 -0.15 -0.04 0.15 -0.04 1.41 1.33 2c3aA1 GLY 162 H 0.20 0.44 0.39 -0.55 8.43 8.91 2c3aA1 GLY 162 HA2 0.04 -0.06 0.27 -0.51 4.01 3.74 2c3aA1 GLY 162 HA3 -0.00 0.15 0.68 -0.51 4.01 4.33 2c3aA1 THR 163 H -0.08 0.24 0.22 -0.55 8.28 8.11 2c3aA1 THR 163 HA 0.11 0.30 1.08 -0.75 4.39 5.12 2c3aA1 THR 163 HB -0.05 0.00 0.16 -0.04 4.32 4.40 2c3aA1 THR 163 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.07 2c3aA1 TYR 164 H 0.32 0.68 0.48 -0.55 8.29 9.22 2c3aA1 TYR 164 HA 0.08 0.24 1.10 -0.75 4.56 5.22 2c3aA1 TYR 164 HB2 0.21 -0.05 0.11 -0.04 3.06 3.29 2c3aA1 TYR 164 HB3 0.16 0.03 0.06 -0.04 2.98 3.18 2c3aA1 TYR 164 HD2 -0.08 0.03 -0.14 -0.04 7.15 6.92 2c3aA1 TYR 164 HE2 -0.13 0.06 -0.12 -0.04 6.85 6.62 2c3aA1 LEU 165 H 0.23 0.54 0.36 -0.55 8.37 8.96 2c3aA1 LEU 165 HA 0.07 0.29 1.03 -0.75 4.35 4.98 2c3aA1 LEU 165 HB2 0.04 -0.05 0.06 -0.04 1.64 1.64 2c3aA1 LEU 165 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 2c3aA1 LEU 165 HG -0.18 0.03 -0.09 -0.04 1.64 1.37 2c3aA1 LEU 165 HD13 -0.08 0.00 -0.19 -0.04 0.93 0.63 2c3aA1 LEU 165 HD23 -0.37 -0.01 -0.14 -0.04 0.89 0.34 2c3aA1 ARG 166 H -0.06 0.61 0.33 -0.55 8.46 8.78 2c3aA1 ARG 166 HA -1.17 0.25 0.99 -0.75 4.34 3.66 2c3aA1 ARG 166 HB2 -1.77 0.02 0.07 -0.04 1.90 0.18 2c3aA1 ARG 166 HB3 -0.29 -0.08 0.20 -0.04 1.80 1.59 2c3aA1 ARG 166 HG2 -0.42 -0.07 -0.32 -0.04 1.67 0.81 2c3aA1 ARG 166 HG3 -1.10 0.07 -0.07 -0.04 1.67 0.53 2c3aA1 ARG 166 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.02 2c3aA1 ARG 166 HD3 -0.20 0.14 -0.02 -0.04 3.22 3.10 2c3aA1 LEU 167 H -0.37 0.82 0.30 -0.55 8.37 8.57 2c3aA1 LEU 167 HA -0.19 0.28 1.08 -0.75 4.35 4.76 2c3aA1 LEU 167 HB2 0.02 -0.04 -0.10 -0.04 1.64 1.47 2c3aA1 LEU 167 HB3 0.07 -0.04 0.10 -0.04 1.64 1.73 2c3aA1 LEU 167 HG -0.15 0.02 -0.14 -0.04 1.64 1.33 2c3aA1 LEU 167 HD13 -0.14 0.00 -0.31 -0.04 0.93 0.44 2c3aA1 LEU 167 HD23 -0.05 -0.01 -0.42 -0.04 0.89 0.37 2c3aA1 VAL 168 H -0.16 0.69 0.36 -0.55 8.24 8.57 2c3aA1 VAL 168 HA -0.03 0.38 1.18 -0.75 4.13 4.90 2c3aA1 VAL 168 HB 0.03 -0.12 0.18 -0.04 2.12 2.17 2c3aA1 VAL 168 HG13 0.12 -0.02 -0.10 -0.04 0.97 0.93 2c3aA1 VAL 168 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 2c3aA1 LYS 169 H 0.06 0.66 0.33 -0.55 8.42 8.92 2c3aA1 LYS 169 HA 0.05 0.36 1.04 -0.75 4.32 5.01 2c3aA1 LYS 169 HB2 -0.01 -0.04 -0.20 -0.04 1.87 1.57 2c3aA1 LYS 169 HB3 0.05 -0.10 0.14 -0.04 1.79 1.84 2c3aA1 LYS 169 HG2 0.07 0.05 -0.36 -0.04 1.46 1.19 2c3aA1 LYS 169 HG3 -0.00 0.07 -0.19 -0.04 1.46 1.30 2c3aA1 LYS 169 HD2 0.00 -0.07 -0.10 -0.04 1.69 1.49 2c3aA1 LYS 169 HD3 0.04 -0.07 -0.08 -0.04 1.68 1.53 2c3aA1 LYS 169 HE2 0.04 0.31 0.02 -0.04 2.99 3.32 2c3aA1 LYS 169 HE3 -0.00 -0.02 -0.12 -0.04 2.99 2.81 2c3aA1 ILE 170 H 0.36 0.36 0.11 -0.55 8.25 8.53 2c3aA1 ILE 170 HA 0.14 0.45 1.03 -0.75 4.18 5.04 2c3aA1 ILE 170 HB 0.16 -0.07 0.15 -0.04 1.89 2.08 2c3aA1 ILE 170 HG12 -0.13 0.05 -0.03 -0.04 1.49 1.34 2c3aA1 ILE 170 HG13 0.14 -0.09 -0.36 -0.04 1.21 0.86 2c3aA1 ILE 170 HG23 -0.22 -0.00 -0.10 -0.04 0.93 0.57 2c3aA1 ILE 170 HD13 -0.21 -0.02 -0.08 -0.04 0.88 0.53 2c3aA1 ASN 171 H 0.15 0.44 0.17 -0.55 8.53 8.74 2c3aA1 ASN 171 HA 0.11 0.00 0.40 -0.75 4.76 4.51 2c3aA1 ASN 171 HB2 0.13 0.06 0.09 -0.04 2.88 3.11 2c3aA1 ASN 171 HB3 0.11 0.01 0.19 -0.04 2.79 3.05 2c3aA1 ASN 171 HD21 0.25 0.08 -0.02 -0.04 7.03 7.31 2c3aA1 ASN 171 HD22 0.16 0.00 -0.03 -0.04 7.74 7.84 2c3aA1 ASP 172 H 0.14 0.10 0.32 -0.55 8.40 8.42 2c3aA1 ASP 172 HA 0.06 0.21 0.76 -0.75 4.63 4.90 2c3aA1 ASP 172 HB2 0.08 -0.03 0.08 -0.04 2.71 2.80 2c3aA1 ASP 172 HB3 0.05 0.01 0.14 -0.04 2.70 2.86 2c3aA1 TRP 173 H 0.28 0.53 0.15 -0.55 7.97 8.38 2c3aA1 TRP 173 HA -0.01 0.10 0.81 -0.75 4.62 4.76 2c3aA1 TRP 173 HB2 -0.01 -0.03 0.13 -0.04 3.23 3.27 2c3aA1 TRP 173 HB3 -0.03 0.05 0.18 -0.04 3.23 3.39 2c3aA1 TRP 173 HD1 -0.02 0.02 0.05 -0.04 7.22 7.23 2c3aA1 TRP 173 HE1 -0.02 0.04 -0.07 -0.04 10.20 10.11 2c3aA1 TRP 173 HE3 -0.05 -0.14 -0.23 -0.04 7.59 7.13 2c3aA1 TRP 173 HZ2 -0.03 -0.00 -0.12 -0.04 7.44 7.25 2c3aA1 TRP 173 HZ3 -0.06 -0.02 -0.18 -0.04 7.13 6.83 2c3aA1 TRP 173 HH2 -0.04 -0.18 -0.17 -0.04 7.19 6.76 2c3aA1 THR 174 H -1.07 0.14 0.21 -0.55 8.28 7.02 2c3aA1 THR 174 HA -0.39 0.35 1.02 -0.75 4.39 4.61 2c3aA1 THR 174 HB -0.27 -0.00 -0.12 -0.04 4.32 3.88 2c3aA1 THR 174 HG23 -0.27 -0.03 -0.15 -0.04 1.22 0.73 2c3aA1 GLU 175 H -0.44 0.85 0.39 -0.55 8.60 8.85 2c3aA1 GLU 175 HA -0.47 0.11 1.03 -0.75 4.29 4.20 2c3aA1 GLU 175 HB2 -0.83 -0.05 -0.05 -0.04 2.09 1.11 2c3aA1 GLU 175 HB3 -0.18 -0.02 0.19 -0.04 1.99 1.94 2c3aA1 GLU 175 HG2 -0.12 0.17 -0.17 -0.04 2.34 2.18 2c3aA1 GLU 175 HG3 -0.07 0.01 0.06 -0.04 2.34 2.29 2c3aA1 ILE 176 H -0.22 0.22 0.21 -0.55 8.25 7.90 2c3aA1 ILE 176 HA -0.19 0.48 1.18 -0.75 4.18 4.90 2c3aA1 ILE 176 HB -0.18 -0.04 0.11 -0.04 1.89 1.73 2c3aA1 ILE 176 HG12 -0.22 0.01 -0.07 -0.04 1.49 1.16 2c3aA1 ILE 176 HG13 -0.23 -0.15 -0.24 -0.04 1.21 0.55 2c3aA1 ILE 176 HG23 -0.18 -0.01 -0.15 -0.04 0.93 0.55 2c3aA1 ILE 176 HD13 -0.25 0.02 -0.05 -0.04 0.88 0.56 2c3aA1 THR 177 H -0.14 0.58 0.40 -0.55 8.28 8.57 2c3aA1 THR 177 HA -0.10 0.10 0.98 -0.75 4.39 4.61 2c3aA1 THR 177 HB -0.00 -0.04 0.09 -0.04 4.32 4.33 2c3aA1 THR 177 HG23 -0.30 0.02 -0.08 -0.04 1.22 0.82 2c3aA1 GLN 178 H -0.16 0.63 0.40 -0.55 8.47 8.80 2c3aA1 GLN 178 HA 0.02 0.33 0.99 -0.75 4.36 4.95 2c3aA1 GLN 178 HB2 -0.09 -0.04 -0.00 -0.04 2.15 1.98 2c3aA1 GLN 178 HB3 -0.11 -0.06 0.09 -0.04 2.02 1.90 2c3aA1 GLN 178 HG2 -0.05 -0.03 -0.14 -0.04 2.40 2.14 2c3aA1 GLN 178 HG3 -0.02 0.09 0.03 -0.04 2.39 2.45 2c3aA1 GLN 178 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.78 2c3aA1 GLN 178 HE22 -0.06 -0.00 -0.10 -0.04 7.69 7.49 2c3aA1 PHE 179 H 0.25 0.64 0.42 -0.55 8.34 9.10 2c3aA1 PHE 179 HA 0.10 0.23 1.05 -0.75 4.62 5.24 2c3aA1 PHE 179 HB2 0.24 -0.03 0.08 -0.04 3.15 3.40 2c3aA1 PHE 179 HB3 0.14 0.00 -0.11 -0.04 3.06 3.05 2c3aA1 PHE 179 HD2 0.15 0.02 -0.23 -0.04 7.28 7.17 2c3aA1 PHE 179 HE2 -0.08 0.09 -0.21 -0.04 7.38 7.14 2c3aA1 PHE 179 HZ -0.08 -0.01 -0.44 -0.04 7.32 6.75 2c3aA1 ILE 180 H -0.03 0.82 0.39 -0.55 8.25 8.88 2c3aA1 ILE 180 HA 0.07 0.22 0.99 -0.75 4.18 4.71 2c3aA1 ILE 180 HB -0.74 -0.00 0.23 -0.04 1.89 1.33 2c3aA1 ILE 180 HG12 -0.11 0.00 -0.07 -0.04 1.49 1.27 2c3aA1 ILE 180 HG13 -0.23 -0.03 -0.16 -0.04 1.21 0.74 2c3aA1 ILE 180 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2c3aA1 ILE 180 HD13 -0.42 -0.01 -0.08 -0.04 0.88 0.34 2c3aA1 LEU 181 H 0.23 0.80 0.34 -0.55 8.37 9.20 2c3aA1 LEU 181 HA 0.15 0.25 0.89 -0.75 4.35 4.88 2c3aA1 LEU 181 HB2 0.12 -0.04 -0.05 -0.04 1.64 1.63 2c3aA1 LEU 181 HB3 0.32 0.06 0.19 -0.04 1.64 2.16 2c3aA1 LEU 181 HG 0.15 -0.06 -0.37 -0.04 1.64 1.31 2c3aA1 LEU 181 HD13 0.02 0.03 -0.19 -0.04 0.93 0.76 2c3aA1 LEU 181 HD23 0.14 0.06 -0.22 -0.04 0.89 0.83 2c3aA1 GLU 182 H 0.14 0.49 0.30 -0.55 8.60 8.98 2c3aA1 GLU 182 HA 0.16 0.12 0.85 -0.75 4.29 4.67 2c3aA1 GLU 182 HB2 0.14 -0.04 0.05 -0.04 2.09 2.20 2c3aA1 GLU 182 HB3 0.13 0.03 -0.06 -0.04 1.99 2.06 2c3aA1 GLU 182 HG2 0.15 0.05 -0.19 -0.04 2.34 2.32 2c3aA1 GLU 182 HG3 0.24 0.02 -0.21 -0.04 2.34 2.36 2c3aA1 HIS 183 H 0.29 0.19 0.14 -0.55 8.41 8.49 2c3aA1 HIS 183 HA 0.12 0.14 0.93 -0.75 4.63 5.07 2c3aA1 HIS 183 HB2 0.24 -0.00 0.20 -0.04 3.26 3.66 2c3aA1 HIS 183 HB3 0.29 0.03 0.07 -0.04 3.20 3.54 2c3aA1 HIS 183 HD2 0.06 -0.05 -0.20 -0.04 6.97 6.73 2c3aA1 HIS 183 HE1 0.11 0.38 -0.47 -0.04 7.75 7.73 2c3aA1 ARG 184 H 0.07 0.52 0.10 -0.55 8.46 8.60 2c3aA1 ARG 184 HA 0.11 0.16 0.76 -0.75 4.34 4.62 2c3aA1 ALA 185 H 0.19 0.11 -0.19 -0.55 8.40 7.96 2c3aA1 ALA 185 HA 0.05 0.15 0.91 -0.75 4.34 4.70 2c3aA1 ALA 185 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 2c3aA1 LYS 186 H -0.03 0.10 0.12 -0.55 8.42 8.05 2c3aA1 LYS 186 HA -0.16 0.12 0.10 -0.75 4.32 3.62 2c3aA1 GLY 187 H -0.15 0.07 -0.51 -0.55 8.43 7.30 2c3aA1 GLY 187 HA2 -0.72 0.11 0.48 -0.51 4.01 3.37 2c3aA1 GLY 187 HA3 -0.24 0.02 0.33 -0.51 4.01 3.61 2c3aA1 SER 188 H -0.07 0.12 0.15 -0.55 8.46 8.11 2c3aA1 SER 188 HA 0.08 0.17 0.68 -0.75 4.49 4.67 2c3aA1 SER 188 HB2 -0.02 0.17 0.01 -0.04 3.95 4.07 2c3aA1 SER 188 HB3 -0.00 0.10 0.16 -0.04 3.93 4.15 2c3aA1 CYS 189 H 0.06 0.35 0.14 -0.55 8.50 8.51 2c3aA1 CYS 189 HA 0.04 -0.10 0.40 -0.75 4.58 4.17 2c3aA1 CYS 189 HB2 0.09 0.49 0.13 -0.04 2.97 3.64 2c3aA1 CYS 189 HB3 0.02 0.04 0.03 -0.04 2.97 3.02 2c3aA1 LYS 190 H -0.07 0.06 0.12 -0.55 8.42 7.97 2c3aA1 LYS 190 HA -0.12 0.07 0.45 -0.75 4.32 3.96 2c3aA1 TYR 191 H -0.03 -0.08 -0.33 -0.55 8.29 7.30 2c3aA1 TYR 191 HA -0.02 0.21 0.44 -0.75 4.56 4.44 2c3aA1 TYR 191 HB2 0.05 -0.09 -0.03 -0.04 3.06 2.94 2c3aA1 TYR 191 HB3 -0.04 0.09 0.03 -0.04 2.98 3.02 2c3aA1 TYR 191 HD2 0.18 -0.00 -0.08 -0.04 7.15 7.21 2c3aA1 TYR 191 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.85 2c3aA1 ALA 192 H -0.02 0.33 -0.41 -0.55 8.40 7.75 2c3aA1 ALA 192 HA -0.16 0.10 0.16 -0.75 4.34 3.69 2c3aA1 ALA 192 HB3 -0.11 -0.05 0.04 -0.04 1.41 1.25 2c3aA1 LEU 193 H -0.28 0.12 0.18 -0.55 8.37 7.84 2c3aA1 LEU 193 HA -0.07 0.29 0.52 -0.75 4.35 4.34 2c3aA1 LEU 193 HB2 -0.18 -0.08 0.07 -0.04 1.64 1.41 2c3aA1 LEU 193 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 2c3aA1 LEU 193 HG 0.08 0.03 -0.13 -0.04 1.64 1.58 2c3aA1 LEU 193 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.86 2c3aA1 LEU 193 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.68 2c3aA1 PRO 194 HA -0.05 -0.01 0.38 -0.51 4.44 4.26 2c3aA1 PRO 194 HB2 0.02 -0.05 -0.03 -0.04 2.28 2.17 2c3aA1 PRO 194 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2c3aA1 PRO 194 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 2c3aA1 PRO 194 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 2c3aA1 PRO 194 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2c3aA1 PRO 194 HD3 -0.02 0.35 0.23 -0.04 3.65 4.17 2c3aA1 LEU 195 H -0.02 0.14 0.09 -0.55 8.37 8.03 2c3aA1 LEU 195 HA 0.05 0.18 0.60 -0.75 4.35 4.42 2c3aA1 LEU 195 HB2 -0.10 0.00 -0.06 -0.04 1.64 1.45 2c3aA1 LEU 195 HB3 -0.04 -0.06 0.10 -0.04 1.64 1.59 2c3aA1 LEU 195 HG -0.10 0.05 -0.07 -0.04 1.64 1.48 2c3aA1 LEU 195 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.59 2c3aA1 LEU 195 HD23 -0.12 0.02 -0.09 -0.04 0.89 0.66 2c3aA1 ARG 196 H 0.09 0.25 -0.06 -0.55 8.46 8.18 2c3aA1 ARG 196 HA -0.00 0.17 0.75 -0.75 4.34 4.51 2c3aA1 ARG 196 HB2 0.09 0.03 0.12 -0.04 1.90 2.10 2c3aA1 ARG 196 HB3 0.05 -0.00 0.10 -0.04 1.80 1.91 2c3aA1 ARG 196 HG2 0.02 -0.00 -0.05 -0.04 1.67 1.60 2c3aA1 ARG 196 HG3 0.02 -0.05 -0.34 -0.04 1.67 1.26 2c3aA1 ARG 196 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2c3aA1 ARG 196 HD3 0.03 0.01 -0.07 -0.04 3.22 3.16 2c3aA1 ILE 197 H -0.09 0.22 -0.08 -0.55 8.25 7.74 2c3aA1 ILE 197 HA -0.61 0.18 0.72 -0.75 4.18 3.72 2c3aA1 ILE 197 HB -0.17 -0.02 0.04 -0.04 1.89 1.70 2c3aA1 ILE 197 HG12 -0.46 -0.01 -0.17 -0.04 1.49 0.81 2c3aA1 ILE 197 HG13 -0.11 -0.05 -0.14 -0.04 1.21 0.88 2c3aA1 ILE 197 HG23 -0.62 0.05 -0.09 -0.04 0.93 0.23 2c3aA1 ILE 197 HD13 0.11 0.02 -0.09 -0.04 0.88 0.88 2c3aA1 PRO 198 HA -0.03 0.16 0.67 -0.51 4.44 4.74 2c3aA1 PRO 198 HB2 0.02 -0.09 0.08 -0.04 2.28 2.24 2c3aA1 PRO 198 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2c3aA1 PRO 198 HG2 0.07 -0.03 0.02 -0.04 2.03 2.04 2c3aA1 PRO 198 HG3 0.09 0.08 0.07 -0.04 2.03 2.23 2c3aA1 PRO 198 HD2 -0.24 0.09 0.24 -0.04 3.68 3.72 2c3aA1 PRO 198 HD3 -0.01 0.36 0.31 -0.04 3.65 4.26 2c3aA1 PRO 199 HA -0.01 0.15 0.32 -0.51 4.44 4.39 2c3aA1 PRO 199 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 2c3aA1 PRO 199 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2c3aA1 PRO 199 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2c3aA1 PRO 199 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2c3aA1 PRO 199 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2c3aA1 PRO 199 HD3 -0.00 0.18 0.25 -0.04 3.65 4.03 2c3aA1 SER 200 H 0.01 0.11 -0.04 -0.55 8.46 8.00 2c3aA1 SER 200 HA 0.02 0.11 0.56 -0.75 4.49 4.42 2c3aA1 SER 200 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 2c3aA1 SER 200 HB3 0.02 -0.04 0.09 -0.04 3.93 3.96 2c3aA1 ALA 201 H 0.03 0.23 -0.55 -0.55 8.40 7.57 2c3aA1 ALA 201 HA 0.10 0.10 0.45 -0.75 4.34 4.24 2c3aA1 ALA 201 HB3 0.09 0.04 0.03 -0.04 1.41 1.54 2c3aA1 CYS 202 H 0.03 0.26 -0.36 -0.55 8.50 7.88 2c3aA1 CYS 202 HA 0.10 0.08 0.44 -0.75 4.58 4.44 2c3aA1 CYS 202 HB2 0.03 -0.01 -0.02 -0.04 2.97 2.93 2c3aA1 CYS 202 HB3 0.04 0.02 0.04 -0.04 2.97 3.03 2c3aA1 LEU 203 H 0.15 0.63 0.14 -0.55 8.37 8.74 2c3aA1 LEU 203 HA -0.01 0.09 0.52 -0.75 4.35 4.20 2c3aA1 LEU 203 HB2 -0.12 0.07 0.11 -0.04 1.64 1.65 2c3aA1 LEU 203 HB3 -0.32 -0.13 -0.01 -0.04 1.64 1.15 2c3aA1 LEU 203 HG 0.05 0.30 0.00 -0.04 1.64 1.96 2c3aA1 LEU 203 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.73 2c3aA1 LEU 203 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 2c3aA1 SER 204 H -0.04 0.06 0.20 -0.55 8.46 8.13 2c3aA1 SER 204 HA -0.03 0.41 0.49 -0.75 4.49 4.62 2c3aA1 SER 204 HB2 -0.09 0.08 0.18 -0.04 3.95 4.08 2c3aA1 SER 204 HB3 -0.04 0.12 0.14 -0.04 3.93 4.11 2c3aA1 PRO 205 HA -0.10 0.08 0.51 -0.51 4.44 4.41 2c3aA1 PRO 205 HB2 -0.27 -0.01 0.03 -0.04 2.28 1.99 2c3aA1 PRO 205 HB3 -0.39 0.06 0.04 -0.04 2.02 1.69 2c3aA1 PRO 205 HG2 -0.58 0.04 0.07 -0.04 2.03 1.52 2c3aA1 PRO 205 HG3 -2.22 0.06 0.02 -0.04 2.03 -0.16 2c3aA1 PRO 205 HD2 -0.30 0.05 0.25 -0.04 3.68 3.64 2c3aA1 PRO 205 HD3 -0.56 0.48 0.20 -0.04 3.65 3.73 2c3aA1 GLN 206 H -0.10 0.15 -0.19 -0.55 8.47 7.78 2c3aA1 GLN 206 HA -0.03 0.08 0.37 -0.75 4.36 4.03 2c3aA1 GLN 206 HB2 -0.05 -0.00 0.02 -0.04 2.15 2.08 2c3aA1 GLN 206 HB3 -0.03 0.05 -0.00 -0.04 2.02 1.99 2c3aA1 GLN 206 HG2 -0.05 0.03 0.01 -0.04 2.40 2.36 2c3aA1 GLN 206 HG3 -0.05 0.03 -0.00 -0.04 2.39 2.32 2c3aA1 GLN 206 HE21 -0.13 0.06 0.03 -0.04 6.97 6.88 2c3aA1 GLN 206 HE22 -0.08 0.02 -0.02 -0.04 7.69 7.57 2c3aA1 ALA 207 H -0.05 0.10 -0.33 -0.55 8.40 7.57 2c3aA1 ALA 207 HA -0.05 0.09 0.34 -0.75 4.34 3.97 2c3aA1 ALA 207 HB3 -0.15 0.04 0.03 -0.04 1.41 1.29 2c3aA1 TYR 208 H 0.08 0.36 -0.25 -0.55 8.29 7.93 2c3aA1 TYR 208 HA 0.05 0.05 0.32 -0.75 4.56 4.23 2c3aA1 TYR 208 HB2 0.11 0.04 0.08 -0.04 3.06 3.25 2c3aA1 TYR 208 HB3 0.07 -0.04 -0.05 -0.04 2.98 2.91 2c3aA1 TYR 208 HD2 0.17 0.03 -0.19 -0.04 7.15 7.12 2c3aA1 TYR 208 HE2 0.23 0.05 -0.10 -0.04 6.85 6.99 2c3aA1 GLN 209 H 0.10 0.49 -0.14 -0.55 8.47 8.37 2c3aA1 GLN 209 HA 0.06 0.01 0.32 -0.75 4.36 4.00 2c3aA1 GLN 209 HB2 0.02 0.05 0.09 -0.04 2.15 2.27 2c3aA1 GLN 209 HB3 0.02 -0.03 -0.06 -0.04 2.02 1.91 2c3aA1 GLN 209 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.33 2c3aA1 GLN 209 HG3 0.04 0.09 -0.01 -0.04 2.39 2.47 2c3aA1 GLN 209 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.82 2c3aA1 GLN 209 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 2c3aA1 GLN 210 H 0.02 0.41 -0.29 -0.55 8.47 8.06 2c3aA1 GLN 210 HA 0.01 -0.00 0.47 -0.75 4.36 4.09 2c3aA1 GLN 210 HB2 -0.01 0.16 0.11 -0.04 2.15 2.37 2c3aA1 GLN 210 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 2c3aA1 GLN 210 HG2 -0.01 -0.06 -0.00 -0.04 2.40 2.29 2c3aA1 GLN 210 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.35 2c3aA1 GLN 210 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.81 2c3aA1 GLN 210 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2c3aA1 GLY 211 H 0.05 0.24 -0.59 -0.55 8.43 7.58 2c3aA1 GLY 211 HA2 0.06 0.00 0.30 -0.51 4.01 3.86 2c3aA1 GLY 211 HA3 0.03 0.08 0.62 -0.51 4.01 4.23 2c3aA1 VAL 212 H 0.08 0.19 0.16 -0.55 8.24 8.11 2c3aA1 VAL 212 HA -0.01 0.19 0.94 -0.75 4.13 4.50 2c3aA1 VAL 212 HB 0.02 -0.04 0.03 -0.04 2.12 2.09 2c3aA1 VAL 212 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 2c3aA1 VAL 212 HG23 -0.22 0.06 -0.32 -0.04 0.95 0.44 2c3aA1 THR 213 H 0.02 0.18 0.15 -0.55 8.28 8.08 2c3aA1 THR 213 HA 0.07 0.21 0.90 -0.75 4.39 4.81 2c3aA1 THR 213 HB 0.07 -0.04 0.12 -0.04 4.32 4.43 2c3aA1 THR 213 HG23 0.01 0.12 -0.02 -0.04 1.22 1.29 2c3aA1 VAL 214 H 0.08 0.24 0.10 -0.55 8.24 8.11 2c3aA1 VAL 214 HA 0.03 0.10 0.38 -0.75 4.13 3.89 2c3aA1 VAL 214 HB -0.01 0.09 -0.01 -0.04 2.12 2.15 2c3aA1 VAL 214 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.90 2c3aA1 VAL 214 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 2c3aA1 ASP 215 H 0.10 0.04 -0.23 -0.55 8.40 7.76 2c3aA1 ASP 215 HA 0.02 0.23 0.46 -0.75 4.63 4.59 2c3aA1 ASP 215 HB2 0.04 -0.08 0.08 -0.04 2.71 2.71 2c3aA1 ASP 215 HB3 0.02 0.04 -0.02 -0.04 2.70 2.69 2c3aA1 SER 216 H 0.03 0.05 -0.13 -0.55 8.46 7.86 2c3aA1 SER 216 HA 0.01 0.06 0.27 -0.75 4.49 4.07 2c3aA1 SER 216 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2c3aA1 SER 216 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 2c3aA1 ILE 217 H 0.02 0.21 -0.39 -0.55 8.25 7.54 2c3aA1 ILE 217 HA 0.03 0.17 0.86 -0.75 4.18 4.49 2c3aA1 ILE 217 HB 0.07 0.03 0.11 -0.04 1.89 2.06 2c3aA1 ILE 217 HG12 0.03 0.09 -0.04 -0.04 1.49 1.53 2c3aA1 ILE 217 HG13 0.03 0.03 -0.31 -0.04 1.21 0.93 2c3aA1 ILE 217 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2c3aA1 ILE 217 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.80 2c3aA1 GLY 218 H 0.01 0.36 -0.18 -0.55 8.43 8.08 2c3aA1 GLY 218 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 2c3aA1 GLY 218 HA3 0.00 -0.00 0.17 -0.51 4.01 3.67 2c3aA1 MET 219 H 0.00 0.36 0.07 -0.55 8.47 8.35 2c3aA1 MET 219 HA -0.03 0.22 0.73 -0.75 4.52 4.68 2c3aA1 MET 219 HB2 -0.01 -0.08 0.02 -0.04 2.15 2.03 2c3aA1 MET 219 HB3 -0.01 -0.06 -0.14 -0.04 2.03 1.78 2c3aA1 MET 219 HG2 -0.01 0.09 -0.27 -0.04 2.63 2.40 2c3aA1 MET 219 HG3 0.01 -0.02 -0.16 -0.04 2.56 2.35 2c3aA1 MET 219 HE3 -0.11 0.01 -0.57 -0.04 2.10 1.40 2c3aA1 LEU 220 H 0.04 0.46 0.35 -0.55 8.37 8.68 2c3aA1 LEU 220 HA 0.01 0.13 0.61 -0.75 4.35 4.34 2c3aA1 LEU 220 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 2c3aA1 LEU 220 HB3 0.01 0.10 -0.05 -0.04 1.64 1.66 2c3aA1 LEU 220 HG -0.01 0.12 -0.04 -0.04 1.64 1.67 2c3aA1 LEU 220 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 2c3aA1 LEU 220 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 2c3aA1 PRO 221 HA 0.04 0.28 0.66 -0.51 4.44 4.91 2c3aA1 PRO 221 HB2 0.02 0.06 0.04 -0.04 2.28 2.36 2c3aA1 PRO 221 HB3 0.08 0.02 0.09 -0.04 2.02 2.17 2c3aA1 PRO 221 HG2 0.09 0.02 0.15 -0.04 2.03 2.25 2c3aA1 PRO 221 HG3 0.24 -0.04 0.10 -0.04 2.03 2.29 2c3aA1 PRO 221 HD2 0.01 0.04 0.24 -0.04 3.68 3.94 2c3aA1 PRO 221 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 2c3aA1 ARG 222 H 0.08 0.65 0.16 -0.55 8.46 8.80 2c3aA1 ARG 222 HA -0.35 0.10 0.76 -0.75 4.34 4.10 2c3aA1 ARG 222 HB2 0.18 0.09 0.10 -0.04 1.90 2.23 2c3aA1 ARG 222 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.81 2c3aA1 ARG 222 HG2 0.15 0.18 -0.24 -0.04 1.67 1.72 2c3aA1 ARG 222 HG3 -0.03 -0.08 -0.08 -0.04 1.67 1.44 2c3aA1 ARG 222 HD2 -0.09 0.17 -0.24 -0.04 3.22 3.03 2c3aA1 ARG 222 HD3 0.01 -0.08 -0.16 -0.04 3.22 2.95 2c3aA1 PHE 223 H 0.18 0.11 0.13 -0.55 8.34 8.20 2c3aA1 PHE 223 HA -0.01 0.12 0.73 -0.75 4.62 4.70 2c3aA1 PHE 223 HB2 0.03 0.05 -0.06 -0.04 3.15 3.13 2c3aA1 PHE 223 HB3 -0.03 0.02 0.08 -0.04 3.06 3.09 2c3aA1 PHE 223 HD2 -0.07 0.02 -0.02 -0.04 7.28 7.17 2c3aA1 PHE 223 HE2 0.08 -0.02 -0.18 -0.04 7.38 7.21 2c3aA1 PHE 223 HZ 0.12 -0.03 -0.15 -0.04 7.32 7.22 2c3aA1 ILE 224 H 0.11 0.07 0.19 -0.55 8.25 8.07 2c3aA1 ILE 224 HA 0.07 0.10 0.57 -0.75 4.18 4.16 2c3aA1 ILE 224 HB 0.03 0.04 0.10 -0.04 1.89 2.01 2c3aA1 ILE 224 HG12 -0.00 -0.04 0.10 -0.04 1.49 1.50 2c3aA1 ILE 224 HG13 0.03 0.18 -0.10 -0.04 1.21 1.28 2c3aA1 ILE 224 HG23 -0.01 -0.02 0.07 -0.04 0.93 0.92 2c3aA1 ILE 224 HD13 -0.02 -0.03 -0.25 -0.04 0.88 0.54 2c3aA1 PRO 225 HA 0.13 -0.06 0.19 -0.51 4.44 4.19 2c3aA1 PRO 225 HB2 0.08 0.05 0.07 -0.04 2.28 2.44 2c3aA1 PRO 225 HB3 0.10 0.06 0.09 -0.04 2.02 2.23 2c3aA1 PRO 225 HG2 0.11 0.06 0.07 -0.04 2.03 2.24 2c3aA1 PRO 225 HG3 0.13 -0.01 0.10 -0.04 2.03 2.21 2c3aA1 PRO 225 HD2 0.07 0.07 0.15 -0.04 3.68 3.93 2c3aA1 PRO 225 HD3 0.08 0.09 0.26 -0.04 3.65 4.03 2c3aA1 GLU 226 H 0.05 -0.18 -0.15 -0.55 8.60 7.78 2c3aA1 ASN 227 HA 0.15 -0.08 0.71 -0.75 4.76 4.79 2c3aA1 ASN 227 HB2 0.05 -0.06 0.11 -0.04 2.88 2.94 2c3aA1 ASN 227 HB3 -0.09 -0.12 0.01 -0.04 2.79 2.55 2c3aA1 ASN 227 HD21 -0.32 0.41 0.16 -0.04 7.03 7.23 2c3aA1 ASN 227 HD22 -0.23 -0.09 0.11 -0.04 7.74 7.48 2c3aA1 GLN 228 H 0.09 0.68 0.17 -0.55 8.47 8.87 2c3aA1 GLN 228 HA -0.05 -0.10 0.61 -0.75 4.36 4.06 2c3aA1 GLN 228 HB2 0.14 -0.01 0.01 -0.04 2.15 2.25 2c3aA1 GLN 228 HB3 0.08 0.17 0.12 -0.04 2.02 2.34 2c3aA1 GLN 228 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.29 2c3aA1 GLN 228 HG3 -0.23 0.00 -0.03 -0.04 2.39 2.09 2c3aA1 GLN 228 HE21 -0.66 0.17 0.18 -0.04 6.97 6.63 2c3aA1 GLN 228 HE22 -0.80 0.51 0.25 -0.04 7.69 7.62 2c3aA1 ARG 229 H 0.02 0.85 0.00 -0.55 8.46 8.79 2c3aA1 ARG 229 HA -0.03 -0.11 0.42 -0.75 4.34 3.86 2c3aA1 ARG 229 HB2 0.03 0.44 0.07 -0.04 1.90 2.41 2c3aA1 ARG 229 HB3 0.04 -0.18 -0.00 -0.04 1.80 1.62 2c3aA1 ARG 229 HG2 -0.02 -0.20 0.00 -0.04 1.67 1.41 2c3aA1 ARG 229 HG3 0.02 0.16 0.13 -0.04 1.67 1.94 2c3aA1 ARG 229 HD2 0.03 -0.17 -0.01 -0.04 3.22 3.03 2c3aA1 ARG 229 HD3 0.01 0.06 0.09 -0.04 3.22 3.34 2c3aA1 THR 230 H 0.03 0.41 -0.83 -0.55 8.28 7.35 2c3aA1 THR 230 HA 0.01 0.04 0.82 -0.75 4.39 4.50 2c3aA1 THR 230 HB 0.14 0.25 0.07 -0.04 4.32 4.73 2c3aA1 THR 230 HG23 -0.14 -0.06 -0.08 -0.04 1.22 0.90 2c3aA1 VAL 231 H -0.13 0.47 -0.00 -0.55 8.24 8.03 2c3aA1 VAL 231 HA -0.22 0.02 0.73 -0.75 4.13 3.91 2c3aA1 VAL 231 HB -0.32 -0.06 0.17 -0.04 2.12 1.87 2c3aA1 VAL 231 HG13 -0.61 0.04 0.07 -0.04 0.97 0.43 2c3aA1 VAL 231 HG23 -0.17 0.00 -0.08 -0.04 0.95 0.66 2c3aA1 ALA 232 H -0.11 0.62 -0.19 -0.55 8.40 8.17 2c3aA1 ALA 232 HA -0.14 0.04 0.10 -0.75 4.34 3.59 2c3aA1 ALA 232 HB3 -0.16 0.06 -0.37 -0.04 1.41 0.90 2c3aA1 VAL 233 H 0.08 0.26 -0.46 -0.55 8.24 7.57 2c3aA1 VAL 233 HA 0.01 0.08 0.56 -0.75 4.13 4.02 2c3aA1 VAL 233 HB 0.24 -0.09 -0.03 -0.04 2.12 2.19 2c3aA1 VAL 233 HG13 0.03 0.02 -0.08 -0.04 0.97 0.89 2c3aA1 VAL 233 HG23 0.07 0.04 -0.05 -0.04 0.95 0.98 2c3aA1 TYR 234 H 0.07 0.29 -0.31 -0.55 8.29 7.79 2c3aA1 TYR 234 HA -0.08 -0.06 0.15 -0.75 4.56 3.80 2c3aA1 TYR 234 HB2 -0.24 0.20 0.18 -0.04 3.06 3.16 2c3aA1 TYR 234 HB3 -0.22 0.13 0.23 -0.04 2.98 3.09 2c3aA1 TYR 234 HD2 -0.21 0.16 -0.09 -0.04 7.15 6.97 2c3aA1 TYR 234 HE2 -0.19 0.01 -0.28 -0.04 6.85 6.35 2c3aA1 SER 235 H 0.01 0.41 -0.03 -0.55 8.46 8.30 2c3aA1 SER 235 HA -0.18 -0.00 0.41 -0.75 4.49 3.97 2c3aA1 SER 235 HB2 -0.04 0.20 0.14 -0.04 3.95 4.21 2c3aA1 SER 235 HB3 -0.05 0.06 0.01 -0.04 3.93 3.91 2c3aA1 LEU 236 H -0.14 0.29 -0.35 -0.55 8.37 7.63 2c3aA1 LEU 236 HA -0.18 0.14 0.52 -0.75 4.35 4.07 2c3aA1 LEU 236 HB2 -0.40 0.18 0.15 -0.04 1.64 1.53 2c3aA1 LEU 236 HB3 -0.66 -0.17 -0.07 -0.04 1.64 0.70 2c3aA1 LEU 236 HG -0.30 0.05 0.00 -0.04 1.64 1.35 2c3aA1 LEU 236 HD13 -0.96 0.05 -0.08 -0.04 0.93 -0.10 2c3aA1 LEU 236 HD23 -0.44 -0.02 -0.08 -0.04 0.89 0.31 2c3aA1 LYS 237 H 0.09 0.58 0.06 -0.55 8.42 8.59 2c3aA1 LYS 237 HA 0.07 -0.06 0.51 -0.75 4.32 4.08 2c3aA1 LYS 237 HB2 -0.08 0.13 0.03 -0.04 1.87 1.90 2c3aA1 LYS 237 HB3 -0.08 -0.05 -0.01 -0.04 1.79 1.61 2c3aA1 LYS 237 HG2 0.08 0.10 0.10 -0.04 1.46 1.70 2c3aA1 LYS 237 HG3 0.23 0.01 -0.06 -0.04 1.46 1.59 2c3aA1 LYS 237 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 2c3aA1 LYS 237 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.56 2c3aA1 LYS 237 HE2 -0.04 0.03 0.24 -0.04 2.99 3.18 2c3aA1 LYS 237 HE3 -0.04 -0.11 0.05 -0.04 2.99 2.86 2c3aA1 ILE 238 H -0.25 0.40 -0.60 -0.55 8.25 7.25 2c3aA1 ILE 238 HA -0.22 0.01 0.26 -0.75 4.18 3.48 2c3aA1 ILE 238 HB -0.43 0.23 0.08 -0.04 1.89 1.73 2c3aA1 ILE 238 HG12 -0.83 -0.00 -0.08 -0.04 1.49 0.53 2c3aA1 ILE 238 HG13 -0.29 -0.08 -0.01 -0.04 1.21 0.79 2c3aA1 ILE 238 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.55 2c3aA1 ILE 238 HD13 -0.51 0.02 -0.09 -0.04 0.88 0.26 2c3aA1 ALA 239 H -0.16 0.42 -0.09 -0.55 8.40 8.03 2c3aA1 ALA 239 HA -0.07 0.06 0.76 -0.75 4.34 4.33 2c3aA1 ALA 239 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2c3aA1 GLY 240 H -0.19 0.20 -0.63 -0.55 8.43 7.26 2c3aA1 GLY 240 HA2 -0.15 0.11 0.20 -0.51 4.01 3.66 2c3aA1 GLY 240 HA3 -0.17 0.00 0.36 -0.51 4.01 3.69 2c3aA1 TRP 241 H -0.09 0.18 0.06 -0.55 7.97 7.58 2c3aA1 TRP 241 HA -0.51 -0.00 0.40 -0.75 4.62 3.75 2c3aA1 TRP 241 HB2 -0.30 0.15 -0.25 -0.04 3.23 2.79 2c3aA1 TRP 241 HB3 -0.20 -0.02 -0.37 -0.04 3.23 2.60 2c3aA1 TRP 241 HD1 0.19 -0.10 -0.04 -0.04 7.22 7.23 2c3aA1 TRP 241 HE1 0.04 0.28 0.06 -0.04 10.20 10.55 2c3aA1 TRP 241 HE3 -0.14 0.03 -0.16 -0.04 7.59 7.28 2c3aA1 TRP 241 HZ2 -0.07 0.02 -0.06 -0.04 7.44 7.29 2c3aA1 TRP 241 HZ3 -0.30 0.06 -0.17 -0.04 7.13 6.68 2c3aA1 TRP 241 HH2 -0.52 0.01 -0.05 -0.04 7.19 6.59 2c3aA1 HIS 242 H -0.07 0.11 0.06 -0.55 8.41 7.96 2c3aA1 HIS 242 HA -0.31 0.13 0.54 -0.75 4.63 4.23 2c3aA1 HIS 242 HB2 -0.07 0.03 0.10 -0.04 3.26 3.28 2c3aA1 HIS 242 HB3 -0.19 -0.05 0.20 -0.04 3.20 3.12 2c3aA1 HIS 242 HD2 -0.06 -0.05 0.02 -0.04 6.97 6.84 2c3aA1 HIS 242 HE1 -0.11 -0.01 -0.04 -0.04 7.75 7.55 2c3aA1 GLY 243 H -0.70 0.66 -0.24 -0.55 8.43 7.61 2c3aA1 GLY 243 HA2 -1.03 0.01 0.50 -0.51 4.01 2.98 2c3aA1 GLY 243 HA3 -3.29 0.03 0.16 -0.51 4.01 0.39 2c3aA1 PRO 244 HA -0.85 -0.02 0.40 -0.51 4.44 3.45 2c3aA1 PRO 244 HB2 -0.09 0.11 -0.10 -0.04 2.28 2.16 2c3aA1 PRO 244 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.00 2c3aA1 PRO 244 HG2 -0.07 0.01 0.06 -0.04 2.03 1.98 2c3aA1 PRO 244 HG3 -0.01 0.09 0.05 -0.04 2.03 2.12 2c3aA1 PRO 244 HD2 -0.15 0.01 0.12 -0.04 3.68 3.62 2c3aA1 PRO 244 HD3 -0.09 0.18 0.51 -0.04 3.65 4.22 2c3aA1 LYS 245 H -0.30 0.10 0.16 -0.55 8.42 7.82 2c3aA1 LYS 245 HA -0.18 0.18 0.80 -0.75 4.32 4.36 2c3aA1 ALA 246 H -0.10 0.04 0.13 -0.55 8.40 7.91 2c3aA1 ALA 246 HA -0.04 0.15 0.40 -0.75 4.34 4.10 2c3aA1 ALA 246 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.39 2c3aA1 PRO 247 HA -0.08 0.12 0.54 -0.51 4.44 4.50 2c3aA1 PRO 247 HB2 0.05 0.15 -0.15 -0.04 2.28 2.28 2c3aA1 PRO 247 HB3 0.06 0.03 -0.14 -0.04 2.02 1.92 2c3aA1 PRO 247 HG2 0.03 -0.02 -0.04 -0.04 2.03 1.97 2c3aA1 PRO 247 HG3 0.04 0.06 -0.04 -0.04 2.03 2.05 2c3aA1 PRO 247 HD2 0.00 0.02 0.15 -0.04 3.68 3.81 2c3aA1 PRO 247 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 2c3aA1 TYR 248 H -0.24 0.37 0.35 -0.55 8.29 8.21 2c3aA1 TYR 248 HA 0.05 -0.00 0.79 -0.75 4.56 4.64 2c3aA1 TYR 248 HB2 0.05 -0.02 0.19 -0.04 3.06 3.24 2c3aA1 TYR 248 HB3 0.06 0.06 0.17 -0.04 2.98 3.22 2c3aA1 TYR 248 HD2 0.04 0.05 0.14 -0.04 7.15 7.33 2c3aA1 TYR 248 HE2 0.04 -0.00 0.09 -0.04 6.85 6.94 2c3aA1 THR 249 H 0.19 0.08 0.21 -0.55 8.28 8.21 2c3aA1 THR 249 HA 0.12 0.31 1.04 -0.75 4.39 5.11 2c3aA1 THR 249 HB 0.11 -0.04 0.17 -0.04 4.32 4.52 2c3aA1 THR 249 HG23 0.08 0.05 -0.12 -0.04 1.22 1.19 2c3aA1 SER 250 H 0.15 0.14 0.26 -0.55 8.46 8.47 2c3aA1 SER 250 HA 0.23 0.23 0.82 -0.75 4.49 5.02 2c3aA1 SER 250 HB2 0.26 0.11 0.31 -0.04 3.95 4.59 2c3aA1 SER 250 HB3 0.41 0.01 0.04 -0.04 3.93 4.35 2c3aA1 THR 251 H 0.27 0.65 0.42 -0.55 8.28 9.07 2c3aA1 THR 251 HA 0.26 0.14 0.82 -0.75 4.39 4.85 2c3aA1 THR 251 HB 0.10 -0.06 0.12 -0.04 4.32 4.44 2c3aA1 THR 251 HG23 0.12 0.04 -0.19 -0.04 1.22 1.14 2c3aA1 LEU 252 H 0.03 0.15 0.20 -0.55 8.37 8.20 2c3aA1 LEU 252 HA -0.32 0.18 0.56 -0.75 4.35 4.02 2c3aA1 LEU 252 HB2 -0.07 -0.03 0.15 -0.04 1.64 1.64 2c3aA1 LEU 252 HB3 -0.16 0.03 0.14 -0.04 1.64 1.62 2c3aA1 LEU 252 HG -0.29 -0.04 0.13 -0.04 1.64 1.40 2c3aA1 LEU 252 HD13 -0.05 -0.01 0.07 -0.04 0.93 0.90 2c3aA1 LEU 252 HD23 -0.51 0.03 0.05 -0.04 0.89 0.42 2c3aA1 LEU 253 H 0.04 0.09 -0.26 -0.55 8.37 7.69 2c3aA1 LEU 253 HA -0.08 0.16 0.74 -0.75 4.35 4.42 2c3aA1 LEU 253 HB2 -0.03 -0.13 -0.21 -0.04 1.64 1.23 2c3aA1 LEU 253 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.55 2c3aA1 LEU 253 HG -0.10 0.07 0.02 -0.04 1.64 1.58 2c3aA1 LEU 253 HD13 -0.08 0.02 0.10 -0.04 0.93 0.92 2c3aA1 LEU 253 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 2c3aA1 PRO 254 HA 0.01 0.11 0.45 -0.51 4.44 4.49 2c3aA1 PRO 254 HB2 -0.05 0.00 -0.00 -0.04 2.28 2.19 2c3aA1 PRO 254 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 2c3aA1 PRO 254 HG2 -0.22 0.05 0.02 -0.04 2.03 1.84 2c3aA1 PRO 254 HG3 -0.22 0.02 0.03 -0.04 2.03 1.82 2c3aA1 PRO 254 HD2 -0.39 0.11 0.19 -0.04 3.68 3.54 2c3aA1 PRO 254 HD3 -0.47 0.14 0.16 -0.04 3.65 3.44 2c3aA1 PRO 255 HA -0.02 0.14 0.37 -0.51 4.44 4.42 2c3aA1 PRO 255 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 2c3aA1 PRO 255 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2c3aA1 PRO 255 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2c3aA1 PRO 255 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 2c3aA1 PRO 255 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 2c3aA1 PRO 255 HD3 0.01 0.15 0.20 -0.04 3.65 3.98 2c3aA1 VAL 286 HA 0.01 -0.10 0.19 -0.75 4.13 3.47 2c3aA1 VAL 286 HB -0.01 0.05 -0.03 -0.04 2.12 2.09 2c3aA1 VAL 286 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.80 2c3aA1 VAL 286 HG23 0.09 -0.02 -0.02 -0.04 0.95 0.95 2c3aA1 ALA 287 H -0.00 0.00 0.09 -0.55 8.40 7.94 2c3aA1 ALA 287 HA 0.01 0.08 0.48 -0.75 4.34 4.16 2c3aA1 ALA 287 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 2c3aA1 PRO 288 HA 0.01 0.16 0.49 -0.51 4.44 4.59 2c3aA1 PRO 288 HB2 0.02 -0.00 -0.02 -0.04 2.28 2.23 2c3aA1 PRO 288 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2c3aA1 PRO 288 HG2 0.03 -0.01 0.07 -0.04 2.03 2.07 2c3aA1 PRO 288 HG3 0.03 0.00 0.09 -0.04 2.03 2.11 2c3aA1 PRO 288 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 2c3aA1 PRO 288 HD3 0.02 0.14 0.26 -0.04 3.65 4.03 2c3aA1 GLN 289 H 0.03 0.28 0.21 -0.55 8.47 8.43 2c3aA1 GLN 289 HA 0.04 0.04 0.75 -0.75 4.36 4.43 2c3aA1 GLN 289 HB2 0.02 0.06 -0.25 -0.04 2.15 1.93 2c3aA1 GLN 289 HB3 0.11 0.03 -0.21 -0.04 2.02 1.91 2c3aA1 GLN 289 HG2 0.03 -0.04 0.07 -0.04 2.40 2.42 2c3aA1 GLN 289 HG3 0.02 0.10 -0.23 -0.04 2.39 2.23 2c3aA1 GLN 289 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 2c3aA1 GLN 289 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 2c3aA1 ILE 290 H 0.01 0.17 0.15 -0.55 8.25 8.03 2c3aA1 ILE 290 HA -0.32 0.22 0.90 -0.75 4.18 4.22 2c3aA1 ILE 290 HB -0.14 0.04 0.01 -0.04 1.89 1.77 2c3aA1 ILE 290 HG12 0.06 -0.10 0.04 -0.04 1.49 1.45 2c3aA1 ILE 290 HG13 0.01 0.10 -0.04 -0.04 1.21 1.24 2c3aA1 ILE 290 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 2c3aA1 ILE 290 HD13 0.25 -0.01 -0.10 -0.04 0.88 0.98 2c3aA1 PRO 291 HA -0.67 0.10 0.38 -0.51 4.44 3.74 2c3aA1 PRO 291 HB2 -1.84 -0.06 -0.05 -0.04 2.28 0.29 2c3aA1 PRO 291 HB3 -1.09 0.01 0.06 -0.04 2.02 0.96 2c3aA1 PRO 291 HG2 -3.40 0.07 -0.01 -0.04 2.03 -1.35 2c3aA1 PRO 291 HG3 -1.86 0.07 0.03 -0.04 2.03 0.23 2c3aA1 PRO 291 HD2 -1.09 0.09 0.17 -0.04 3.68 2.81 2c3aA1 PRO 291 HD3 -1.52 0.20 0.16 -0.04 3.65 2.45 2c3aA1 PRO 292 HA -0.04 0.14 0.23 -0.51 4.44 4.26 2c3aA1 PRO 292 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.25 2c3aA1 PRO 292 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2c3aA1 PRO 292 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 2c3aA1 PRO 292 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2c3aA1 PRO 292 HD2 -0.12 0.06 0.14 -0.04 3.68 3.72 2c3aA1 PRO 292 HD3 -0.15 0.14 0.24 -0.04 3.65 3.84 2c3aA1 ASN 293 H 0.01 0.10 -0.31 -0.55 8.53 7.78 2c3aA1 ASN 293 HA -0.02 0.22 0.89 -0.75 4.76 5.09 2c3aA1 ASN 293 HB2 0.07 -0.03 0.15 -0.04 2.88 3.03 2c3aA1 ASN 293 HB3 0.06 -0.03 -0.05 -0.04 2.79 2.72 2c3aA1 ASN 293 HD21 0.15 0.02 -0.06 -0.04 7.03 7.10 2c3aA1 ASN 293 HD22 0.09 -0.05 0.02 -0.04 7.74 7.75 2c3aA1 TRP 294 H 0.04 0.45 -0.22 -0.55 7.97 7.69 2c3aA1 TRP 294 HA -0.16 0.11 0.82 -0.75 4.62 4.63 2c3aA1 TRP 294 HB2 -0.18 0.13 -0.01 -0.04 3.23 3.13 2c3aA1 TRP 294 HB3 -0.02 0.02 -0.09 -0.04 3.23 3.11 2c3aA1 TRP 294 HD1 -0.15 -0.15 -0.58 -0.04 7.22 6.30 2c3aA1 TRP 294 HE1 -0.13 0.12 -0.09 -0.04 10.20 10.06 2c3aA1 TRP 294 HE3 -0.84 -0.02 -0.06 -0.04 7.59 6.62 2c3aA1 TRP 294 HZ2 -0.14 0.09 -0.37 -0.04 7.44 6.97 2c3aA1 TRP 294 HZ3 -0.66 0.18 -0.02 -0.04 7.13 6.59 2c3aA1 TRP 294 HH2 -0.21 0.11 0.05 -0.04 7.19 7.10 2c3aA1 HIS 295 H 0.03 0.30 0.16 -0.55 8.41 8.35 2c3aA1 HIS 295 HA 0.13 0.09 0.60 -0.75 4.63 4.69 2c3aA1 HIS 295 HB2 0.02 -0.03 -0.06 -0.04 3.26 3.15 2c3aA1 HIS 295 HB3 0.03 0.03 0.03 -0.04 3.20 3.25 2c3aA1 HIS 295 HD2 0.03 -0.02 -0.15 -0.04 6.97 6.79 2c3aA1 HIS 295 HE1 0.06 -0.03 -0.05 -0.04 7.75 7.69 2c3aA1 ILE 296 H 0.06 0.07 0.08 -0.55 8.25 7.92 2c3aA1 ILE 296 HA -0.22 0.12 0.56 -0.75 4.18 3.89 2c3aA1 ILE 296 HB -0.38 0.15 0.04 -0.04 1.89 1.66 2c3aA1 ILE 296 HG12 -0.07 0.18 -0.26 -0.04 1.49 1.31 2c3aA1 ILE 296 HG13 -0.10 0.06 -0.05 -0.04 1.21 1.07 2c3aA1 ILE 296 HG23 -0.14 -0.02 0.06 -0.04 0.93 0.80 2c3aA1 ILE 296 HD13 -0.00 -0.04 0.04 -0.04 0.88 0.83 2c3aA1 PRO 297 HA -0.03 0.04 0.35 -0.51 4.44 4.29 2c3aA1 PRO 297 HB2 -0.08 0.08 -0.02 -0.04 2.28 2.22 2c3aA1 PRO 297 HB3 -0.06 -0.03 0.16 -0.04 2.02 2.05 2c3aA1 PRO 297 HG2 -0.08 0.01 0.10 -0.04 2.03 2.02 2c3aA1 PRO 297 HG3 -0.08 0.08 0.14 -0.04 2.03 2.13 2c3aA1 PRO 297 HD2 -0.13 0.14 0.13 -0.04 3.68 3.78 2c3aA1 PRO 297 HD3 -0.11 0.14 0.28 -0.04 3.65 3.91 2c3aA1 SER 298 H -0.05 0.08 0.15 -0.55 8.46 8.10 2c3aA1 SER 298 HA -0.04 0.09 0.64 -0.75 4.49 4.42 2c3aA1 SER 298 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.97 2c3aA1 SER 298 HB3 -0.03 -0.03 0.17 -0.04 3.93 4.00 2c3aA1 ILE 299 H -0.13 0.17 0.18 -0.55 8.25 7.92 2c3aA1 ILE 299 HA -0.23 0.18 0.79 -0.75 4.18 4.17 2c3aA1 ILE 299 HB -0.85 -0.04 0.02 -0.04 1.89 0.97 2c3aA1 ILE 299 HG12 -0.25 -0.01 -0.22 -0.04 1.49 0.98 2c3aA1 ILE 299 HG13 -0.19 0.03 -0.60 -0.04 1.21 0.42 2c3aA1 ILE 299 HG23 -0.72 0.01 -0.34 -0.04 0.93 -0.17 2c3aA1 ILE 299 HD13 -0.14 0.01 -0.08 -0.04 0.88 0.64 2c3aA1 GLN 300 H -0.22 0.65 0.28 -0.55 8.47 8.63 2c3aA1 GLN 300 HA -0.07 0.08 0.57 -0.75 4.36 4.19 2c3aA1 GLN 300 HB2 -0.12 0.21 0.10 -0.04 2.15 2.30 2c3aA1 GLN 300 HB3 -0.06 0.02 -0.02 -0.04 2.02 1.92 2c3aA1 GLN 300 HG2 -0.05 -0.03 -0.15 -0.04 2.40 2.13 2c3aA1 GLN 300 HG3 -0.06 0.03 0.05 -0.04 2.39 2.37 2c3aA1 GLN 300 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.94 2c3aA1 GLN 300 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2c3aA1 ASP 301 H 0.02 0.17 0.17 -0.55 8.40 8.21 2c3aA1 ASP 301 HA 0.10 0.03 0.84 -0.75 4.63 4.84 2c3aA1 ASP 301 HB2 0.08 0.06 0.15 -0.04 2.71 2.96 2c3aA1 ASP 301 HB3 0.04 0.02 0.20 -0.04 2.70 2.92 2c3aA1 CYS 302 H 0.03 0.16 0.14 -0.55 8.50 8.28 2c3aA1 CYS 302 HA -0.05 0.17 0.37 -0.75 4.58 4.31 2c3aA1 CYS 302 HB2 0.01 0.10 0.16 -0.04 2.97 3.19 2c3aA1 CYS 302 HB3 -0.01 0.01 -0.09 -0.04 2.97 2.85 2c3aA1 ALA 303 H 0.02 0.00 -0.21 -0.55 8.40 7.67 2c3aA1 ALA 303 HA 0.01 0.18 0.69 -0.75 4.34 4.46 2c3aA1 ALA 303 HB3 0.01 -0.01 0.03 -0.04 1.41 1.41 2c3aA1 THR 304 H 0.01 0.24 -0.41 -0.55 8.28 7.58 2c3aA1 THR 304 HA 0.02 0.15 0.84 -0.75 4.39 4.64 2c3aA1 THR 304 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 2c3aA1 THR 304 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 2c3aA1 PRO 305 HA 0.05 0.03 0.18 -0.51 4.44 4.20 2c3aA1 PRO 305 HB2 0.04 0.04 -0.06 -0.04 2.28 2.26 2c3aA1 PRO 305 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2c3aA1 PRO 305 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 2c3aA1 PRO 305 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 2c3aA1 PRO 305 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 2c3aA1 PRO 305 HD3 0.02 0.16 0.18 -0.04 3.65 3.96 2c3aA1 TYR 306 H 0.16 0.10 0.05 -0.55 8.29 8.05 2c3aA1 TYR 306 HA -0.01 0.18 0.14 -0.75 4.56 4.12 2c3aA1 TYR 306 HB2 -0.01 0.04 0.07 -0.04 3.06 3.13 2c3aA1 TYR 306 HB3 -0.01 -0.03 0.08 -0.04 2.98 2.99 2c3aA1 TYR 306 HD2 -0.01 0.02 0.03 -0.04 7.15 7.14 2c3aA1 TYR 306 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80