============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 16 0.840 45.236 62.456 13.728 -99.200 -91.000 TYR 31 0.840 41.310 51.045 18.990 -99.200 -91.000 TYR 41 0.840 48.327 52.232 12.011 -99.200 -91.000 TYR 49 0.840 47.463 40.014 27.999 -99.200 -91.000 TYR 54 0.840 51.275 38.356 24.489 -99.200 -91.000 TRP 65 1.040 68.256 50.776 22.925 -99.200 -91.000 TRP6 65 1.020 68.578 48.833 21.604 -99.200 -91.000 HIS 77 0.900 50.676 60.928 25.390 -99.200 -91.000 PHE 78 1.000 53.503 54.125 27.936 -99.200 -91.000 HIS 81 0.900 43.098 57.333 31.742 -99.200 -91.000 TRP 84 1.040 42.529 49.562 29.332 -99.200 -91.000 TRP6 84 1.020 42.554 48.099 27.474 -99.200 -91.000 TYR 101 0.840 58.679 42.440 -2.512 -99.200 -91.000 TYR 114 0.840 61.009 36.390 5.787 -99.200 -91.000 PHE 121 1.000 66.152 42.158 12.951 -99.200 -91.000 HIS 122 0.900 72.868 38.093 13.375 -99.200 -91.000 TYR 131 0.840 62.120 46.105 28.417 -99.200 -91.000 TYR 144 0.840 51.340 36.961 34.704 -99.200 -91.000 TRP 158 1.040 41.736 23.361 22.390 -99.200 -91.000 TRP6 158 1.020 40.313 25.016 21.478 -99.200 -91.000 PHE 164 1.000 55.706 18.937 23.307 -99.200 -91.000 TYR 171 0.840 56.501 26.059 31.971 -99.200 -91.000 PHE 173 1.000 61.289 20.652 23.475 -99.200 -91.000 PHE 185 1.000 66.673 44.275 17.706 -99.200 -91.000 HIS 187 0.900 60.155 42.114 15.142 -99.200 -91.000 PHE 196 1.000 54.607 48.750 7.621 -99.200 -91.000 PHE 205 1.000 62.834 45.686 10.721 -99.200 -91.000 TRP 217 1.040 71.173 29.330 15.903 -99.200 -91.000 TRP6 217 1.020 71.093 28.551 13.672 -99.200 -91.000 TYR 218 0.840 62.388 34.469 19.437 -99.200 -91.000 PHE 222 1.000 59.325 33.715 15.824 -99.200 -91.000 TYR 236 0.840 62.091 29.467 -3.431 -99.200 -91.000 PHE 240 1.000 66.882 32.843 6.168 -99.200 -91.000 PHE 241 1.000 69.085 28.073 7.574 -99.200 -91.000 TRP 250 1.040 67.954 21.297 10.100 -99.200 -91.000 TRP6 250 1.020 66.435 22.780 9.061 -99.200 -91.000 TYR 255 0.840 63.876 25.906 23.207 -99.200 -91.000 TYR 256 0.840 65.604 29.783 20.200 -99.200 -91.000 PHE 263 1.000 54.924 33.391 24.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h8pA1 ALA 2 HA 0.09 -0.03 0.12 -0.75 4.34 3.77 3h8pA1 ALA 2 HB3 0.06 -0.00 0.08 -0.04 1.41 1.50 3h8pA1 LYS 3 H 0.08 0.05 0.12 -0.55 8.42 8.11 3h8pA1 LYS 3 HA 0.03 0.22 0.92 -0.75 4.32 4.73 3h8pA1 LYS 3 HB2 0.03 0.03 0.01 -0.04 1.87 1.89 3h8pA1 LYS 3 HB3 0.06 -0.05 0.09 -0.04 1.79 1.85 3h8pA1 LYS 3 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 3h8pA1 LYS 3 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 3h8pA1 LYS 3 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 3h8pA1 LYS 3 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 3h8pA1 LYS 3 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.89 3h8pA1 LYS 3 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3h8pA1 MET 4 H 0.11 0.15 0.15 -0.55 8.47 8.33 3h8pA1 MET 4 HA -0.05 0.14 0.64 -0.75 4.52 4.50 3h8pA1 MET 4 HB2 -0.01 -0.04 -0.02 -0.04 2.15 2.04 3h8pA1 MET 4 HB3 -0.14 0.03 0.06 -0.04 2.03 1.94 3h8pA1 MET 4 HG2 -0.02 0.15 -0.52 -0.04 2.63 2.20 3h8pA1 MET 4 HG3 -0.03 -0.04 -0.11 -0.04 2.56 2.33 3h8pA1 MET 4 HE3 -0.06 0.04 0.14 -0.04 2.10 2.18 3h8pA1 ARG 5 H -0.17 0.14 0.09 -0.55 8.46 7.97 3h8pA1 ARG 5 HA -0.05 0.20 0.62 -0.75 4.34 4.36 3h8pA1 ARG 5 HB2 -0.41 -0.02 0.02 -0.04 1.90 1.45 3h8pA1 ARG 5 HB3 -0.83 -0.01 -0.01 -0.04 1.80 0.90 3h8pA1 ARG 5 HG2 -0.50 0.06 -0.05 -0.04 1.67 1.13 3h8pA1 ARG 5 HG3 -0.25 -0.02 -0.10 -0.04 1.67 1.27 3h8pA1 ARG 5 HD2 -0.49 0.00 -0.05 -0.04 3.22 2.63 3h8pA1 ARG 5 HD3 -1.58 -0.02 -0.06 -0.04 3.22 1.52 3h8pA1 ILE 6 H -0.26 0.07 -0.04 -0.55 8.25 7.47 3h8pA1 ILE 6 HA -0.26 0.18 0.79 -0.75 4.18 4.13 3h8pA1 ILE 6 HB -0.15 -0.06 -0.07 -0.04 1.89 1.57 3h8pA1 ILE 6 HG12 -0.19 -0.07 -0.02 -0.04 1.49 1.17 3h8pA1 ILE 6 HG13 -0.19 0.08 -0.30 -0.04 1.21 0.76 3h8pA1 ILE 6 HG23 -0.16 0.01 -0.23 -0.04 0.93 0.51 3h8pA1 ILE 6 HD13 -0.14 0.01 -0.19 -0.04 0.88 0.52 3h8pA1 SER 7 H -0.25 0.07 0.02 -0.55 8.46 7.76 3h8pA1 SER 7 HA -0.33 0.24 0.44 -0.75 4.49 4.08 3h8pA1 SER 7 HB2 0.08 0.08 0.14 -0.04 3.95 4.22 3h8pA1 SER 7 HB3 0.14 0.08 0.05 -0.04 3.93 4.17 3h8pA1 PRO 8 HA -0.05 0.14 0.41 -0.51 4.44 4.43 3h8pA1 PRO 8 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 3h8pA1 PRO 8 HB3 -0.01 0.09 0.07 -0.04 2.02 2.13 3h8pA1 PRO 8 HG2 0.03 0.08 0.08 -0.04 2.03 2.18 3h8pA1 PRO 8 HG3 0.01 0.10 0.06 -0.04 2.03 2.15 3h8pA1 PRO 8 HD2 0.05 0.09 0.21 -0.04 3.68 3.99 3h8pA1 PRO 8 HD3 0.05 0.18 0.19 -0.04 3.65 4.04 3h8pA1 GLU 9 H -0.03 0.12 -0.15 -0.55 8.60 8.00 3h8pA1 GLU 9 HA -0.06 0.17 0.47 -0.75 4.29 4.12 3h8pA1 GLU 9 HB2 -0.09 0.09 -0.02 -0.04 2.09 2.02 3h8pA1 GLU 9 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 3h8pA1 GLU 9 HG2 -0.07 -0.16 -0.04 -0.04 2.34 2.03 3h8pA1 GLU 9 HG3 -0.00 0.10 -0.04 -0.04 2.34 2.36 3h8pA1 LEU 10 H -0.10 0.04 -0.26 -0.55 8.37 7.50 3h8pA1 LEU 10 HA -0.27 0.13 0.37 -0.75 4.35 3.83 3h8pA1 LEU 10 HB2 -0.04 0.01 -0.02 -0.04 1.64 1.55 3h8pA1 LEU 10 HB3 -0.09 -0.02 -0.00 -0.04 1.64 1.48 3h8pA1 LEU 10 HG -0.08 0.04 -0.36 -0.04 1.64 1.21 3h8pA1 LEU 10 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.79 3h8pA1 LEU 10 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.71 3h8pA1 LYS 11 H -0.10 0.50 -0.33 -0.55 8.42 7.93 3h8pA1 LYS 11 HA -0.09 0.03 0.31 -0.75 4.32 3.83 3h8pA1 LYS 11 HB2 -0.10 0.02 -0.06 -0.04 1.87 1.69 3h8pA1 LYS 11 HB3 -0.07 0.10 0.05 -0.04 1.79 1.83 3h8pA1 LYS 11 HG2 -0.05 0.01 -0.22 -0.04 1.46 1.16 3h8pA1 LYS 11 HG3 -0.07 -0.02 -0.02 -0.04 1.46 1.31 3h8pA1 LYS 11 HD2 -0.08 -0.01 -0.07 -0.04 1.69 1.49 3h8pA1 LYS 11 HD3 -0.05 -0.00 -0.06 -0.04 1.68 1.52 3h8pA1 LYS 11 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 3h8pA1 LYS 11 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 3h8pA1 LYS 12 H -0.06 0.34 -0.35 -0.55 8.42 7.80 3h8pA1 LYS 12 HA -0.03 0.04 0.46 -0.75 4.32 4.03 3h8pA1 LYS 12 HB2 -0.03 0.07 0.13 -0.04 1.87 1.99 3h8pA1 LYS 12 HB3 -0.05 0.09 0.10 -0.04 1.79 1.89 3h8pA1 LYS 12 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.36 3h8pA1 LYS 12 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.36 3h8pA1 LYS 12 HD2 -0.02 -0.01 0.11 -0.04 1.69 1.73 3h8pA1 LYS 12 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 3h8pA1 LYS 12 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 3h8pA1 LYS 12 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 3h8pA1 LEU 13 H -0.08 0.25 -0.51 -0.55 8.37 7.49 3h8pA1 LEU 13 HA -0.01 0.07 0.50 -0.75 4.35 4.17 3h8pA1 LEU 13 HB2 -0.12 0.12 0.14 -0.04 1.64 1.73 3h8pA1 LEU 13 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 3h8pA1 LEU 13 HG -0.14 0.18 0.01 -0.04 1.64 1.65 3h8pA1 LEU 13 HD13 -0.33 -0.05 -0.10 -0.04 0.93 0.42 3h8pA1 LEU 13 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.79 3h8pA1 ILE 14 H -0.03 0.26 -0.34 -0.55 8.25 7.59 3h8pA1 ILE 14 HA 0.11 0.23 1.01 -0.75 4.18 4.78 3h8pA1 ILE 14 HB -0.07 -0.05 -0.01 -0.04 1.89 1.72 3h8pA1 ILE 14 HG12 -0.07 0.16 0.04 -0.04 1.49 1.58 3h8pA1 ILE 14 HG13 -0.05 0.08 -0.25 -0.04 1.21 0.95 3h8pA1 ILE 14 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.56 3h8pA1 ILE 14 HD13 -0.11 -0.04 -0.17 -0.04 0.88 0.53 3h8pA1 GLU 15 H 0.01 0.35 -0.07 -0.55 8.60 8.35 3h8pA1 GLU 15 HA 0.00 0.06 0.36 -0.75 4.29 3.95 3h8pA1 GLU 15 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 3h8pA1 GLU 15 HB3 -0.02 0.06 0.12 -0.04 1.99 2.10 3h8pA1 GLU 15 HG2 -0.00 0.12 0.10 -0.04 2.34 2.51 3h8pA1 GLU 15 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.17 3h8pA1 LYS 16 H 0.07 0.11 -0.42 -0.55 8.42 7.62 3h8pA1 LYS 16 HA -0.05 0.11 0.54 -0.75 4.32 4.16 3h8pA1 LYS 16 HB2 -0.16 -0.04 0.10 -0.04 1.87 1.73 3h8pA1 LYS 16 HB3 -0.06 -0.01 0.02 -0.04 1.79 1.70 3h8pA1 LYS 16 HG2 0.04 0.06 -0.12 -0.04 1.46 1.40 3h8pA1 LYS 16 HG3 -0.57 0.01 -0.29 -0.04 1.46 0.57 3h8pA1 LYS 16 HD2 -0.21 -0.07 -0.02 -0.04 1.69 1.35 3h8pA1 LYS 16 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 3h8pA1 LYS 16 HE2 0.15 0.11 -0.03 -0.04 2.99 3.18 3h8pA1 LYS 16 HE3 -0.25 -0.03 -0.06 -0.04 2.99 2.60 3h8pA1 TYR 17 H 0.20 0.50 -0.39 -0.55 8.29 8.05 3h8pA1 TYR 17 HA -0.03 0.18 0.77 -0.75 4.56 4.72 3h8pA1 TYR 17 HB2 -0.05 0.14 -0.04 -0.04 3.06 3.07 3h8pA1 TYR 17 HB3 -0.05 -0.13 -0.31 -0.04 2.98 2.45 3h8pA1 TYR 17 HD2 -0.04 -0.01 -0.33 -0.04 7.15 6.74 3h8pA1 TYR 17 HE2 -0.02 0.10 -0.07 -0.04 6.85 6.83 3h8pA1 ARG 18 H 0.07 0.84 0.30 -0.55 8.46 9.12 3h8pA1 ARG 18 HA 0.01 0.12 0.77 -0.75 4.34 4.49 3h8pA1 ARG 18 HB2 0.01 0.14 0.25 -0.04 1.90 2.26 3h8pA1 ARG 18 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 3h8pA1 ARG 18 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.63 3h8pA1 ARG 18 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 3h8pA1 ARG 18 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3h8pA1 ARG 18 HD3 -0.01 0.00 0.10 -0.04 3.22 3.27 3h8pA1 CYS 19 H -0.02 0.19 0.15 -0.55 8.50 8.28 3h8pA1 CYS 19 HA -0.02 0.18 0.67 -0.75 4.58 4.65 3h8pA1 CYS 19 HB2 -0.09 0.05 0.01 -0.04 2.97 2.90 3h8pA1 CYS 19 HB3 -0.07 -0.01 0.13 -0.04 2.97 2.98 3h8pA1 VAL 20 H 0.02 0.70 0.33 -0.55 8.24 8.74 3h8pA1 VAL 20 HA 0.04 0.14 0.98 -0.75 4.13 4.53 3h8pA1 VAL 20 HB 0.01 -0.02 0.20 -0.04 2.12 2.27 3h8pA1 VAL 20 HG13 0.04 0.00 -0.11 -0.04 0.97 0.85 3h8pA1 VAL 20 HG23 0.01 0.02 -0.18 -0.04 0.95 0.77 3h8pA1 LYS 21 H 0.10 0.17 0.09 -0.55 8.42 8.22 3h8pA1 LYS 21 HA 0.25 0.03 0.50 -0.75 4.32 4.34 3h8pA1 LYS 21 HB2 0.08 -0.02 0.11 -0.04 1.87 1.99 3h8pA1 LYS 21 HB3 0.11 0.10 0.04 -0.04 1.79 2.00 3h8pA1 LYS 21 HG2 0.26 0.01 0.01 -0.04 1.46 1.70 3h8pA1 LYS 21 HG3 0.11 -0.03 0.08 -0.04 1.46 1.58 3h8pA1 LYS 21 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 3h8pA1 LYS 21 HD3 0.09 0.03 0.01 -0.04 1.68 1.77 3h8pA1 LYS 21 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 3h8pA1 LYS 21 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 3h8pA1 ASP 22 H -0.00 0.44 0.41 -0.55 8.40 8.70 3h8pA1 ASP 22 HA 0.06 -0.02 0.50 -0.75 4.63 4.42 3h8pA1 ASP 22 HB2 0.11 -0.06 0.00 -0.04 2.71 2.72 3h8pA1 ASP 22 HB3 -0.01 0.11 0.14 -0.04 2.70 2.90 3h8pA1 THR 23 H 0.04 0.01 0.16 -0.55 8.28 7.95 3h8pA1 THR 23 HA 0.02 0.24 0.82 -0.75 4.39 4.71 3h8pA1 THR 23 HB 0.02 0.01 0.03 -0.04 4.32 4.35 3h8pA1 THR 23 HG23 0.03 0.04 -0.02 -0.04 1.22 1.23 3h8pA1 GLU 24 H 0.03 0.03 0.11 -0.55 8.60 8.23 3h8pA1 GLU 24 HA 0.02 0.08 0.42 -0.75 4.29 4.05 3h8pA1 GLU 24 HB2 0.03 -0.03 0.21 -0.04 2.09 2.25 3h8pA1 GLU 24 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 3h8pA1 GLU 24 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 3h8pA1 GLU 24 HG3 0.02 -0.03 0.09 -0.04 2.34 2.37 3h8pA1 GLY 25 H 0.02 0.49 0.32 -0.55 8.43 8.71 3h8pA1 GLY 25 HA2 0.03 -0.04 0.49 -0.51 4.01 3.98 3h8pA1 GLY 25 HA3 0.02 0.04 0.25 -0.51 4.01 3.82 3h8pA1 MET 26 H 0.04 0.09 0.10 -0.55 8.47 8.15 3h8pA1 MET 26 HA 0.02 0.32 1.03 -0.75 4.52 5.13 3h8pA1 MET 26 HB2 0.04 -0.00 0.06 -0.04 2.15 2.21 3h8pA1 MET 26 HB3 0.02 0.04 0.18 -0.04 2.03 2.22 3h8pA1 MET 26 HG2 0.02 0.07 -0.10 -0.04 2.63 2.57 3h8pA1 MET 26 HG3 0.03 -0.13 -0.16 -0.04 2.56 2.26 3h8pA1 MET 26 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 3h8pA1 SER 27 H 0.03 0.00 -0.08 -0.55 8.46 7.87 3h8pA1 SER 27 HA 0.01 0.28 0.79 -0.75 4.49 4.81 3h8pA1 SER 27 HB2 0.14 0.07 0.15 -0.04 3.95 4.27 3h8pA1 SER 27 HB3 0.10 -0.07 0.06 -0.04 3.93 3.98 3h8pA1 PRO 28 HA -0.15 0.15 0.49 -0.51 4.44 4.42 3h8pA1 PRO 28 HB2 -1.17 -0.09 0.01 -0.04 2.28 1.00 3h8pA1 PRO 28 HB3 -0.71 0.03 0.13 -0.04 2.02 1.43 3h8pA1 PRO 28 HG2 -1.52 0.03 0.08 -0.04 2.03 0.57 3h8pA1 PRO 28 HG3 -0.47 0.14 0.05 -0.04 2.03 1.71 3h8pA1 PRO 28 HD2 -0.48 0.02 0.19 -0.04 3.68 3.37 3h8pA1 PRO 28 HD3 -0.32 0.20 0.23 -0.04 3.65 3.72 3h8pA1 ALA 29 H -0.08 -0.04 -0.34 -0.55 8.40 7.39 3h8pA1 ALA 29 HA 0.06 0.23 0.81 -0.75 4.34 4.69 3h8pA1 ALA 29 HB3 0.05 -0.04 -0.04 -0.04 1.41 1.34 3h8pA1 LYS 30 H 0.13 0.60 0.42 -0.55 8.42 9.01 3h8pA1 LYS 30 HA -0.11 0.21 0.89 -0.75 4.32 4.56 3h8pA1 LYS 30 HB2 0.07 -0.07 0.18 -0.04 1.87 2.00 3h8pA1 LYS 30 HB3 -0.39 0.00 -0.00 -0.04 1.79 1.36 3h8pA1 LYS 30 HG2 0.01 0.07 0.00 -0.04 1.46 1.49 3h8pA1 LYS 30 HG3 0.15 0.08 -0.18 -0.04 1.46 1.47 3h8pA1 LYS 30 HD2 0.13 -0.06 -0.03 -0.04 1.69 1.68 3h8pA1 LYS 30 HD3 0.12 -0.02 -0.03 -0.04 1.68 1.70 3h8pA1 LYS 30 HE2 0.13 0.03 -0.03 -0.04 2.99 3.09 3h8pA1 LYS 30 HE3 0.29 0.05 -0.03 -0.04 2.99 3.26 3h8pA1 VAL 31 H -0.23 0.29 0.16 -0.55 8.24 7.91 3h8pA1 VAL 31 HA -0.06 0.25 1.12 -0.75 4.13 4.69 3h8pA1 VAL 31 HB -0.01 0.02 0.07 -0.04 2.12 2.16 3h8pA1 VAL 31 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 3h8pA1 VAL 31 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.76 3h8pA1 TYR 32 H 0.11 0.62 0.35 -0.55 8.29 8.82 3h8pA1 TYR 32 HA 0.02 0.16 1.07 -0.75 4.56 5.05 3h8pA1 TYR 32 HB2 -0.03 -0.04 0.07 -0.04 3.06 3.02 3h8pA1 TYR 32 HB3 -0.05 0.01 -0.14 -0.04 2.98 2.77 3h8pA1 TYR 32 HD2 -0.02 0.00 -0.16 -0.04 7.15 6.94 3h8pA1 TYR 32 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.64 3h8pA1 LYS 33 H 0.03 0.60 0.27 -0.55 8.42 8.77 3h8pA1 LYS 33 HA -0.92 0.16 0.87 -0.75 4.32 3.68 3h8pA1 LYS 33 HB2 -0.12 -0.04 0.09 -0.04 1.87 1.77 3h8pA1 LYS 33 HB3 -0.08 0.03 0.24 -0.04 1.79 1.93 3h8pA1 LYS 33 HG2 -0.22 0.01 -0.22 -0.04 1.46 0.99 3h8pA1 LYS 33 HG3 -0.69 0.00 -0.01 -0.04 1.46 0.72 3h8pA1 LYS 33 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 3h8pA1 LYS 33 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 3h8pA1 LYS 33 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 3h8pA1 LYS 33 HE3 0.16 -0.01 -0.05 -0.04 2.99 3.06 3h8pA1 LEU 34 H -0.34 0.97 0.38 -0.55 8.37 8.83 3h8pA1 LEU 34 HA -0.04 0.22 0.71 -0.75 4.35 4.49 3h8pA1 LEU 34 HB2 -0.31 -0.11 0.12 -0.04 1.64 1.30 3h8pA1 LEU 34 HB3 -0.18 0.04 -0.10 -0.04 1.64 1.35 3h8pA1 LEU 34 HG -0.12 0.04 -0.30 -0.04 1.64 1.22 3h8pA1 LEU 34 HD13 -0.19 -0.01 -0.19 -0.04 0.93 0.51 3h8pA1 LEU 34 HD23 -0.07 0.03 -0.30 -0.04 0.89 0.51 3h8pA1 VAL 35 H 0.04 0.94 0.30 -0.55 8.24 8.97 3h8pA1 VAL 35 HA 0.07 0.04 0.79 -0.75 4.13 4.27 3h8pA1 VAL 35 HB 0.02 -0.03 0.24 -0.04 2.12 2.30 3h8pA1 VAL 35 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 3h8pA1 VAL 35 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.90 3h8pA1 GLY 36 H 0.14 0.37 0.32 -0.55 8.43 8.71 3h8pA1 GLY 36 HA2 -0.23 0.23 0.94 -0.51 4.01 4.43 3h8pA1 GLY 36 HA3 -0.24 0.02 0.38 -0.51 4.01 3.67 3h8pA1 GLU 37 H -0.21 0.16 0.17 -0.55 8.60 8.17 3h8pA1 GLU 37 HA -0.05 0.12 0.45 -0.75 4.29 4.05 3h8pA1 GLU 37 HB2 -0.10 0.04 0.15 -0.04 2.09 2.14 3h8pA1 GLU 37 HB3 -0.09 -0.04 0.13 -0.04 1.99 1.94 3h8pA1 GLU 37 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 3h8pA1 GLU 37 HG3 -0.04 0.02 -0.08 -0.04 2.34 2.21 3h8pA1 ASN 38 H -0.04 0.02 -0.05 -0.55 8.53 7.91 3h8pA1 ASN 38 HA 0.00 0.28 0.98 -0.75 4.76 5.26 3h8pA1 ASN 38 HB2 -0.00 -0.03 0.02 -0.04 2.88 2.83 3h8pA1 ASN 38 HB3 0.01 0.01 0.15 -0.04 2.79 2.92 3h8pA1 ASN 38 HD21 -0.02 0.03 -0.09 -0.04 7.03 6.90 3h8pA1 ASN 38 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.56 3h8pA1 GLU 39 H 0.04 0.19 -0.09 -0.55 8.60 8.20 3h8pA1 GLU 39 HA 0.06 0.08 0.37 -0.75 4.29 4.04 3h8pA1 GLU 39 HB2 0.06 0.00 0.20 -0.04 2.09 2.32 3h8pA1 GLU 39 HB3 0.06 0.21 -0.17 -0.04 1.99 2.05 3h8pA1 GLU 39 HG2 0.18 0.03 -0.49 -0.04 2.34 2.01 3h8pA1 GLU 39 HG3 0.09 0.02 -0.11 -0.04 2.34 2.31 3h8pA1 ASN 40 H 0.07 0.17 0.22 -0.55 8.53 8.45 3h8pA1 ASN 40 HA 0.10 0.30 1.16 -0.75 4.76 5.56 3h8pA1 ASN 40 HB2 0.08 -0.05 0.07 -0.04 2.88 2.93 3h8pA1 ASN 40 HB3 -0.07 0.06 0.04 -0.04 2.79 2.77 3h8pA1 ASN 40 HD21 0.05 0.02 -0.04 -0.04 7.03 7.03 3h8pA1 ASN 40 HD22 0.09 -0.00 -0.01 -0.04 7.74 7.78 3h8pA1 LEU 41 H -0.14 0.60 0.42 -0.55 8.37 8.71 3h8pA1 LEU 41 HA 0.02 0.15 0.94 -0.75 4.35 4.71 3h8pA1 LEU 41 HB2 -0.35 -0.07 0.00 -0.04 1.64 1.19 3h8pA1 LEU 41 HB3 -0.13 0.14 0.15 -0.04 1.64 1.76 3h8pA1 LEU 41 HG -0.41 -0.03 -0.23 -0.04 1.64 0.93 3h8pA1 LEU 41 HD13 -0.50 -0.00 -0.10 -0.04 0.93 0.29 3h8pA1 LEU 41 HD23 -0.00 0.06 -0.17 -0.04 0.89 0.74 3h8pA1 TYR 42 H 0.14 0.61 0.28 -0.55 8.29 8.76 3h8pA1 TYR 42 HA 0.03 0.38 1.16 -0.75 4.56 5.38 3h8pA1 TYR 42 HB2 0.02 0.02 0.01 -0.04 3.06 3.08 3h8pA1 TYR 42 HB3 0.05 -0.03 -0.03 -0.04 2.98 2.92 3h8pA1 TYR 42 HD2 0.03 -0.02 -0.30 -0.04 7.15 6.82 3h8pA1 TYR 42 HE2 0.05 -0.01 -0.12 -0.04 6.85 6.73 3h8pA1 LEU 43 H 0.15 0.60 0.36 -0.55 8.37 8.92 3h8pA1 LEU 43 HA 0.11 0.35 1.02 -0.75 4.35 5.08 3h8pA1 LEU 43 HB2 0.04 0.01 -0.08 -0.04 1.64 1.57 3h8pA1 LEU 43 HB3 0.15 -0.02 0.09 -0.04 1.64 1.82 3h8pA1 LEU 43 HG 0.22 -0.01 -0.34 -0.04 1.64 1.48 3h8pA1 LEU 43 HD13 0.08 0.01 -0.19 -0.04 0.93 0.78 3h8pA1 LEU 43 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.63 3h8pA1 LYS 44 H 0.14 0.59 0.36 -0.55 8.42 8.96 3h8pA1 LYS 44 HA 0.09 0.39 1.16 -0.75 4.32 5.21 3h8pA1 LYS 44 HB2 0.12 -0.03 -0.04 -0.04 1.87 1.88 3h8pA1 LYS 44 HB3 0.13 -0.03 0.14 -0.04 1.79 1.99 3h8pA1 LYS 44 HG2 0.11 -0.04 -0.16 -0.04 1.46 1.33 3h8pA1 LYS 44 HG3 0.07 0.07 -0.08 -0.04 1.46 1.49 3h8pA1 LYS 44 HD2 0.07 0.00 -0.05 -0.04 1.69 1.67 3h8pA1 LYS 44 HD3 0.08 -0.04 -0.04 -0.04 1.68 1.65 3h8pA1 LYS 44 HE2 0.08 0.03 -0.07 -0.04 2.99 2.99 3h8pA1 LYS 44 HE3 0.06 0.04 -0.09 -0.04 2.99 2.96 3h8pA1 MET 45 H 0.13 0.63 0.40 -0.55 8.47 9.09 3h8pA1 MET 45 HA 0.27 0.37 1.25 -0.75 4.52 5.65 3h8pA1 MET 45 HB2 0.24 -0.02 0.07 -0.04 2.15 2.40 3h8pA1 MET 45 HB3 0.48 0.02 -0.03 -0.04 2.03 2.46 3h8pA1 MET 45 HG2 0.12 -0.02 -0.19 -0.04 2.63 2.51 3h8pA1 MET 45 HG3 0.18 -0.10 -0.61 -0.04 2.56 1.99 3h8pA1 MET 45 HE3 -0.49 0.00 -0.17 -0.04 2.10 1.40 3h8pA1 THR 46 H 0.34 0.47 0.41 -0.55 8.28 8.96 3h8pA1 THR 46 HA 0.13 0.26 0.91 -0.75 4.39 4.93 3h8pA1 THR 46 HB 0.06 0.08 -0.02 -0.04 4.32 4.41 3h8pA1 THR 46 HG23 0.05 0.09 -0.17 -0.04 1.22 1.15 3h8pA1 ASP 47 H -0.31 0.21 0.16 -0.55 8.40 7.92 3h8pA1 ASP 47 HA -1.12 0.18 0.71 -0.75 4.63 3.65 3h8pA1 ASP 47 HB2 -0.86 0.01 0.14 -0.04 2.71 1.96 3h8pA1 ASP 47 HB3 -1.72 0.08 0.09 -0.04 2.70 1.12 3h8pA1 SER 48 H -0.38 0.21 0.16 -0.55 8.46 7.91 3h8pA1 SER 48 HA -0.06 0.02 0.42 -0.75 4.49 4.12 3h8pA1 SER 48 HB2 -0.05 0.00 0.11 -0.04 3.95 3.97 3h8pA1 SER 48 HB3 -0.08 0.07 0.28 -0.04 3.93 4.15 3h8pA1 ARG 49 H -0.17 0.05 -0.37 -0.55 8.46 7.42 3h8pA1 ARG 49 HA -0.09 0.11 0.43 -0.75 4.34 4.04 3h8pA1 ARG 49 HB2 -0.36 -0.03 0.03 -0.04 1.90 1.49 3h8pA1 ARG 49 HB3 -0.40 0.09 0.04 -0.04 1.80 1.49 3h8pA1 ARG 49 HG2 -0.13 0.05 0.04 -0.04 1.67 1.59 3h8pA1 ARG 49 HG3 -0.14 -0.11 0.03 -0.04 1.67 1.40 3h8pA1 ARG 49 HD2 -0.17 0.10 0.02 -0.04 3.22 3.13 3h8pA1 ARG 49 HD3 -0.09 -0.00 0.02 -0.04 3.22 3.10 3h8pA1 TYR 50 H 0.06 0.41 -0.23 -0.55 8.29 7.97 3h8pA1 TYR 50 HA 0.14 0.24 0.72 -0.75 4.56 4.91 3h8pA1 TYR 50 HB2 0.01 0.03 -0.03 -0.04 3.06 3.03 3h8pA1 TYR 50 HB3 0.13 -0.18 0.04 -0.04 2.98 2.92 3h8pA1 TYR 50 HD2 -0.03 -0.07 0.00 -0.04 7.15 7.01 3h8pA1 TYR 50 HE2 -0.22 0.12 0.04 -0.04 6.85 6.76 3h8pA1 LYS 51 H 0.04 0.43 -0.38 -0.55 8.42 7.96 3h8pA1 LYS 51 HA 0.07 -0.14 0.41 -0.75 4.32 3.91 3h8pA1 LYS 51 HB2 0.02 0.03 0.17 -0.04 1.87 2.04 3h8pA1 LYS 51 HB3 -0.01 0.10 0.11 -0.04 1.79 1.95 3h8pA1 LYS 51 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 3h8pA1 LYS 51 HG3 0.04 -0.12 0.05 -0.04 1.46 1.40 3h8pA1 LYS 51 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 3h8pA1 LYS 51 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 3h8pA1 LYS 51 HE2 0.07 -0.08 -0.04 -0.04 2.99 2.90 3h8pA1 LYS 51 HE3 0.02 0.04 0.06 -0.04 2.99 3.07 3h8pA1 GLY 52 H 0.02 0.02 0.21 -0.55 8.43 8.14 3h8pA1 GLY 52 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 3h8pA1 GLY 52 HA3 -0.05 0.16 0.54 -0.51 4.01 4.14 3h8pA1 THR 53 H 0.09 0.44 -0.44 -0.55 8.28 7.83 3h8pA1 THR 53 HA 0.07 0.17 0.59 -0.75 4.39 4.46 3h8pA1 THR 53 HB 0.34 -0.04 0.12 -0.04 4.32 4.70 3h8pA1 THR 53 HG23 0.27 0.06 -0.07 -0.04 1.22 1.44 3h8pA1 THR 54 H -0.01 0.19 0.07 -0.55 8.28 7.98 3h8pA1 THR 54 HA -0.18 0.28 0.43 -0.75 4.39 4.16 3h8pA1 THR 54 HB -0.27 0.00 -0.09 -0.04 4.32 3.92 3h8pA1 THR 54 HG23 -0.20 0.02 -0.03 -0.04 1.22 0.97 3h8pA1 TYR 55 H 0.18 -0.02 -0.77 -0.55 8.29 7.13 3h8pA1 TYR 55 HA -0.01 0.16 0.68 -0.75 4.56 4.64 3h8pA1 TYR 55 HB2 0.10 0.02 -0.02 -0.04 3.06 3.12 3h8pA1 TYR 55 HB3 -0.15 -0.05 -0.02 -0.04 2.98 2.71 3h8pA1 TYR 55 HD2 0.15 -0.06 -0.01 -0.04 7.15 7.19 3h8pA1 TYR 55 HE2 0.20 0.04 -0.01 -0.04 6.85 7.04 3h8pA1 ASP 56 H 0.13 0.26 -0.14 -0.55 8.40 8.10 3h8pA1 ASP 56 HA 0.13 -0.01 0.28 -0.75 4.63 4.28 3h8pA1 ASP 56 HB2 0.07 0.24 0.23 -0.04 2.71 3.21 3h8pA1 ASP 56 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 3h8pA1 VAL 57 H 0.14 0.18 0.17 -0.55 8.24 8.18 3h8pA1 VAL 57 HA 0.09 0.08 0.32 -0.75 4.13 3.86 3h8pA1 VAL 57 HB 0.20 -0.00 0.12 -0.04 2.12 2.40 3h8pA1 VAL 57 HG13 0.33 0.01 -0.34 -0.04 0.97 0.92 3h8pA1 VAL 57 HG23 0.14 0.05 -0.15 -0.04 0.95 0.94 3h8pA1 GLU 58 H 0.15 0.06 -0.35 -0.55 8.60 7.91 3h8pA1 GLU 58 HA -0.33 0.10 0.39 -0.75 4.29 3.70 3h8pA1 GLU 58 HB2 0.30 -0.00 0.02 -0.04 2.09 2.38 3h8pA1 GLU 58 HB3 0.05 -0.02 0.00 -0.04 1.99 1.98 3h8pA1 GLU 58 HG2 -0.14 0.05 -0.23 -0.04 2.34 1.99 3h8pA1 GLU 58 HG3 -0.73 0.00 -0.01 -0.04 2.34 1.56 3h8pA1 ARG 59 H -0.04 0.18 -0.24 -0.55 8.46 7.80 3h8pA1 ARG 59 HA -0.12 0.05 0.37 -0.75 4.34 3.90 3h8pA1 ARG 59 HB2 -0.21 -0.11 0.07 -0.04 1.90 1.61 3h8pA1 ARG 59 HB3 -0.20 0.16 0.05 -0.04 1.80 1.76 3h8pA1 ARG 59 HG2 -0.75 0.08 -0.11 -0.04 1.67 0.84 3h8pA1 ARG 59 HG3 -1.56 -0.07 -0.02 -0.04 1.67 -0.02 3h8pA1 ARG 59 HD2 -0.33 0.01 -0.17 -0.04 3.22 2.68 3h8pA1 ARG 59 HD3 -0.32 0.12 -0.02 -0.04 3.22 2.96 3h8pA1 GLU 60 H -0.05 0.36 -0.30 -0.55 8.60 8.06 3h8pA1 GLU 60 HA -0.06 0.15 0.03 -0.75 4.29 3.66 3h8pA1 GLU 60 HB2 -0.02 -0.01 -0.10 -0.04 2.09 1.91 3h8pA1 GLU 60 HB3 0.03 0.12 0.06 -0.04 1.99 2.16 3h8pA1 GLU 60 HG2 0.04 0.10 -0.26 -0.04 2.34 2.18 3h8pA1 GLU 60 HG3 0.01 -0.12 -0.11 -0.04 2.34 2.08 3h8pA1 LYS 61 H -0.04 0.52 -0.28 -0.55 8.42 8.06 3h8pA1 LYS 61 HA 0.01 -0.01 0.38 -0.75 4.32 3.95 3h8pA1 LYS 61 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 3h8pA1 LYS 61 HB3 -0.35 0.13 0.16 -0.04 1.79 1.70 3h8pA1 LYS 61 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 3h8pA1 LYS 61 HG3 -0.08 -0.05 -0.04 -0.04 1.46 1.24 3h8pA1 LYS 61 HD2 -0.15 0.08 -0.78 -0.04 1.69 0.79 3h8pA1 LYS 61 HD3 -0.12 -0.02 -0.15 -0.04 1.68 1.35 3h8pA1 LYS 61 HE2 -1.25 -0.08 -0.06 -0.04 2.99 1.56 3h8pA1 LYS 61 HE3 -0.79 0.12 0.01 -0.04 2.99 2.28 3h8pA1 ASP 62 H -0.05 0.47 -0.23 -0.55 8.40 8.05 3h8pA1 ASP 62 HA 0.00 0.02 0.43 -0.75 4.63 4.32 3h8pA1 ASP 62 HB2 0.26 0.15 0.13 -0.04 2.71 3.21 3h8pA1 ASP 62 HB3 0.06 -0.02 0.00 -0.04 2.70 2.71 3h8pA1 MET 63 H 0.07 0.49 -0.16 -0.55 8.47 8.33 3h8pA1 MET 63 HA 0.22 0.01 0.40 -0.75 4.52 4.40 3h8pA1 MET 63 HB2 0.03 0.09 0.06 -0.04 2.15 2.29 3h8pA1 MET 63 HB3 0.13 -0.06 -0.05 -0.04 2.03 2.01 3h8pA1 MET 63 HG2 0.05 0.08 0.01 -0.04 2.63 2.73 3h8pA1 MET 63 HG3 -0.04 0.19 -0.07 -0.04 2.56 2.60 3h8pA1 MET 63 HE3 0.16 -0.04 -0.32 -0.04 2.10 1.86 3h8pA1 MET 64 H 0.06 0.42 -0.33 -0.55 8.47 8.07 3h8pA1 MET 64 HA 0.07 0.03 0.39 -0.75 4.52 4.25 3h8pA1 MET 64 HB2 0.05 0.05 0.06 -0.04 2.15 2.27 3h8pA1 MET 64 HB3 0.05 0.06 0.07 -0.04 2.03 2.16 3h8pA1 MET 64 HG2 0.04 0.11 -0.11 -0.04 2.63 2.63 3h8pA1 MET 64 HG3 0.06 -0.02 0.02 -0.04 2.56 2.58 3h8pA1 MET 64 HE3 0.06 -0.00 -0.05 -0.04 2.10 2.06 3h8pA1 LEU 65 H 0.07 0.47 -0.16 -0.55 8.37 8.20 3h8pA1 LEU 65 HA 0.04 -0.00 0.46 -0.75 4.35 4.10 3h8pA1 LEU 65 HB2 0.07 0.13 0.22 -0.04 1.64 2.01 3h8pA1 LEU 65 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 3h8pA1 LEU 65 HG 0.02 0.09 0.07 -0.04 1.64 1.79 3h8pA1 LEU 65 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 3h8pA1 LEU 65 HD23 0.03 -0.02 0.04 -0.04 0.89 0.90 3h8pA1 TRP 66 H 0.25 0.60 -0.01 -0.55 7.97 8.27 3h8pA1 TRP 66 HA -0.04 0.02 0.40 -0.75 4.62 4.26 3h8pA1 TRP 66 HB2 -0.03 -0.02 0.12 -0.04 3.23 3.26 3h8pA1 TRP 66 HB3 -0.02 0.02 0.10 -0.04 3.23 3.29 3h8pA1 TRP 66 HD1 -0.04 -0.02 0.01 -0.04 7.22 7.13 3h8pA1 TRP 66 HE1 -0.04 -0.08 -0.23 -0.04 10.20 9.80 3h8pA1 TRP 66 HE3 -0.04 0.09 -0.16 -0.04 7.59 7.44 3h8pA1 TRP 66 HZ2 -0.04 -0.02 -0.01 -0.04 7.44 7.33 3h8pA1 TRP 66 HZ3 -0.13 -0.03 -0.11 -0.04 7.13 6.82 3h8pA1 TRP 66 HH2 -0.03 -0.01 -0.13 -0.04 7.19 6.98 3h8pA1 LEU 67 H 0.12 0.41 -0.43 -0.55 8.37 7.92 3h8pA1 LEU 67 HA -0.51 0.05 0.50 -0.75 4.35 3.63 3h8pA1 LEU 67 HB2 0.02 0.15 0.10 -0.04 1.64 1.86 3h8pA1 LEU 67 HB3 -0.12 -0.13 0.00 -0.04 1.64 1.35 3h8pA1 LEU 67 HG 0.33 0.09 -0.01 -0.04 1.64 2.00 3h8pA1 LEU 67 HD13 0.10 -0.04 -0.14 -0.04 0.93 0.81 3h8pA1 LEU 67 HD23 -0.51 -0.02 -0.09 -0.04 0.89 0.23 3h8pA1 GLU 68 H -0.08 0.37 -0.30 -0.55 8.60 8.05 3h8pA1 GLU 68 HA -0.07 -0.00 0.47 -0.75 4.29 3.94 3h8pA1 GLU 68 HB2 -0.03 0.06 0.18 -0.04 2.09 2.26 3h8pA1 GLU 68 HB3 -0.06 0.10 0.16 -0.04 1.99 2.14 3h8pA1 GLU 68 HG2 -0.05 -0.01 -0.18 -0.04 2.34 2.06 3h8pA1 GLU 68 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.28 3h8pA1 GLY 69 H -0.08 0.14 0.17 -0.55 8.43 8.11 3h8pA1 GLY 69 HA2 -0.08 -0.06 0.33 -0.51 4.01 3.70 3h8pA1 GLY 69 HA3 -0.12 0.15 0.68 -0.51 4.01 4.21 3h8pA1 LYS 70 H -0.22 0.59 -0.27 -0.55 8.42 7.96 3h8pA1 LYS 70 HA -0.20 0.11 0.84 -0.75 4.32 4.32 3h8pA1 LYS 70 HB2 -0.48 0.08 0.11 -0.04 1.87 1.53 3h8pA1 LYS 70 HB3 -0.43 -0.10 0.01 -0.04 1.79 1.24 3h8pA1 LYS 70 HG2 -0.39 -0.06 -0.14 -0.04 1.46 0.83 3h8pA1 LYS 70 HG3 -0.53 0.18 -0.21 -0.04 1.46 0.86 3h8pA1 LYS 70 HD2 -1.69 0.03 -0.04 -0.04 1.69 -0.05 3h8pA1 LYS 70 HD3 -0.80 -0.10 -0.01 -0.04 1.68 0.73 3h8pA1 LYS 70 HE2 -0.93 -0.05 -0.01 -0.04 2.99 1.96 3h8pA1 LYS 70 HE3 -0.49 -0.09 -0.01 -0.04 2.99 2.36 3h8pA1 LEU 71 H -0.16 0.59 0.23 -0.55 8.37 8.49 3h8pA1 LEU 71 HA 0.00 0.20 0.73 -0.75 4.35 4.53 3h8pA1 LEU 71 HB2 -0.14 -0.02 -0.08 -0.04 1.64 1.36 3h8pA1 LEU 71 HB3 0.03 0.03 -0.11 -0.04 1.64 1.55 3h8pA1 LEU 71 HG -0.34 -0.01 -0.36 -0.04 1.64 0.89 3h8pA1 LEU 71 HD13 -0.49 -0.02 -0.13 -0.04 0.93 0.24 3h8pA1 LEU 71 HD23 -0.00 0.04 -0.05 -0.04 0.89 0.83 3h8pA1 PRO 72 HA 0.05 0.04 0.56 -0.51 4.44 4.57 3h8pA1 PRO 72 HB2 0.06 0.29 -0.12 -0.04 2.28 2.47 3h8pA1 PRO 72 HB3 0.06 0.02 0.02 -0.04 2.02 2.07 3h8pA1 PRO 72 HG2 0.29 -0.13 -0.18 -0.04 2.03 1.96 3h8pA1 PRO 72 HG3 0.14 0.14 -0.18 -0.04 2.03 2.08 3h8pA1 PRO 72 HD2 0.32 0.07 0.10 -0.04 3.68 4.13 3h8pA1 PRO 72 HD3 0.12 0.16 0.02 -0.04 3.65 3.91 3h8pA1 VAL 73 H 0.04 0.26 0.28 -0.55 8.24 8.27 3h8pA1 VAL 73 HA 0.11 0.04 0.84 -0.75 4.13 4.37 3h8pA1 VAL 73 HB 0.08 0.01 0.14 -0.04 2.12 2.30 3h8pA1 VAL 73 HG13 0.13 -0.01 -0.35 -0.04 0.97 0.70 3h8pA1 VAL 73 HG23 0.02 0.09 -0.09 -0.04 0.95 0.92 3h8pA1 PRO 74 HA -0.02 0.06 0.35 -0.51 4.44 4.32 3h8pA1 PRO 74 HB2 0.03 -0.03 -0.07 -0.04 2.28 2.17 3h8pA1 PRO 74 HB3 -0.00 0.22 0.03 -0.04 2.02 2.23 3h8pA1 PRO 74 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.97 3h8pA1 PRO 74 HG3 -0.09 -0.03 -0.05 -0.04 2.03 1.81 3h8pA1 PRO 74 HD2 0.05 0.09 0.23 -0.04 3.68 4.01 3h8pA1 PRO 74 HD3 0.04 0.28 0.23 -0.04 3.65 4.16 3h8pA1 LYS 75 H 0.01 0.05 0.17 -0.55 8.42 8.09 3h8pA1 LYS 75 HA 0.02 0.20 0.69 -0.75 4.32 4.48 3h8pA1 LYS 75 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 3h8pA1 LYS 75 HB3 0.02 -0.10 0.10 -0.04 1.79 1.77 3h8pA1 LYS 75 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 3h8pA1 LYS 75 HG3 0.03 0.10 -0.17 -0.04 1.46 1.38 3h8pA1 LYS 75 HD2 0.01 0.04 0.08 -0.04 1.69 1.78 3h8pA1 LYS 75 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3h8pA1 LYS 75 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3h8pA1 LYS 75 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3h8pA1 VAL 76 H 0.04 0.23 0.10 -0.55 8.24 8.06 3h8pA1 VAL 76 HA 0.07 0.09 0.70 -0.75 4.13 4.23 3h8pA1 VAL 76 HB 0.05 0.02 0.14 -0.04 2.12 2.29 3h8pA1 VAL 76 HG13 0.09 0.00 -0.22 -0.04 0.97 0.79 3h8pA1 VAL 76 HG23 0.05 0.03 -0.05 -0.04 0.95 0.95 3h8pA1 LEU 77 H 0.08 0.52 0.39 -0.55 8.37 8.81 3h8pA1 LEU 77 HA 0.07 0.13 0.67 -0.75 4.35 4.46 3h8pA1 LEU 77 HB2 0.06 -0.01 -0.08 -0.04 1.64 1.58 3h8pA1 LEU 77 HB3 0.05 -0.02 -0.01 -0.04 1.64 1.63 3h8pA1 LEU 77 HG 0.05 0.06 -0.13 -0.04 1.64 1.58 3h8pA1 LEU 77 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 3h8pA1 LEU 77 HD23 0.04 0.00 -0.19 -0.04 0.89 0.70 3h8pA1 HIS 78 H 0.14 0.46 0.26 -0.55 8.41 8.72 3h8pA1 HIS 78 HA 0.08 0.12 0.54 -0.75 4.63 4.62 3h8pA1 HIS 78 HB2 0.03 0.17 -0.23 -0.04 3.26 3.19 3h8pA1 HIS 78 HB3 0.02 -0.10 -0.04 -0.04 3.20 3.03 3h8pA1 HIS 78 HD2 -0.03 -0.08 -0.26 -0.04 6.97 6.55 3h8pA1 HIS 78 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 3h8pA1 PHE 79 H -0.49 0.30 0.22 -0.55 8.34 7.82 3h8pA1 PHE 79 HA -0.10 0.36 1.05 -0.75 4.62 5.19 3h8pA1 PHE 79 HB2 -0.04 0.02 -0.01 -0.04 3.15 3.08 3h8pA1 PHE 79 HB3 -0.09 -0.01 0.03 -0.04 3.06 2.95 3h8pA1 PHE 79 HD2 -0.00 0.01 -0.14 -0.04 7.28 7.11 3h8pA1 PHE 79 HE2 0.04 -0.07 -0.21 -0.04 7.38 7.10 3h8pA1 PHE 79 HZ 0.05 -0.07 -0.08 -0.04 7.32 7.19 3h8pA1 GLU 80 H -1.49 0.49 0.35 -0.55 8.60 7.41 3h8pA1 GLU 80 HA -0.40 0.11 0.57 -0.75 4.29 3.82 3h8pA1 GLU 80 HB2 -0.04 0.01 0.07 -0.04 2.09 2.10 3h8pA1 GLU 80 HB3 -0.13 0.09 -0.32 -0.04 1.99 1.59 3h8pA1 GLU 80 HG2 -0.12 0.01 -0.07 -0.04 2.34 2.13 3h8pA1 GLU 80 HG3 -0.05 0.03 -0.42 -0.04 2.34 1.86 3h8pA1 ARG 81 H -0.08 0.24 0.16 -0.55 8.46 8.23 3h8pA1 ARG 81 HA -0.01 0.27 0.93 -0.75 4.34 4.78 3h8pA1 ARG 81 HB2 0.05 -0.00 0.21 -0.04 1.90 2.11 3h8pA1 ARG 81 HB3 0.07 0.01 0.03 -0.04 1.80 1.86 3h8pA1 ARG 81 HG2 0.15 -0.10 -0.17 -0.04 1.67 1.51 3h8pA1 ARG 81 HG3 0.16 0.04 -0.00 -0.04 1.67 1.83 3h8pA1 ARG 81 HD2 0.18 0.05 -0.02 -0.04 3.22 3.40 3h8pA1 ARG 81 HD3 0.44 -0.03 -0.07 -0.04 3.22 3.52 3h8pA1 HIS 82 H 0.18 0.82 0.19 -0.55 8.41 9.06 3h8pA1 HIS 82 HA 0.05 0.11 0.98 -0.75 4.63 5.02 3h8pA1 HIS 82 HB2 0.02 -0.12 -0.24 -0.04 3.26 2.88 3h8pA1 HIS 82 HB3 0.06 0.23 0.04 -0.04 3.20 3.49 3h8pA1 HIS 82 HD2 0.06 0.09 -0.44 -0.04 6.97 6.64 3h8pA1 HIS 82 HE1 0.01 -0.03 -0.09 -0.04 7.75 7.60 3h8pA1 ASP 83 H -0.19 0.17 0.11 -0.55 8.40 7.94 3h8pA1 ASP 83 HA -0.01 0.05 0.37 -0.75 4.63 4.28 3h8pA1 ASP 83 HB2 0.30 0.19 -0.10 -0.04 2.71 3.06 3h8pA1 ASP 83 HB3 0.17 0.02 0.26 -0.04 2.70 3.11 3h8pA1 GLY 84 H 0.06 0.07 -0.20 -0.55 8.43 7.81 3h8pA1 GLY 84 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 3h8pA1 GLY 84 HA3 -0.01 0.14 0.58 -0.51 4.01 4.20 3h8pA1 TRP 85 H 0.39 0.57 -0.60 -0.55 7.97 7.77 3h8pA1 TRP 85 HA 0.08 0.13 0.85 -0.75 4.62 4.93 3h8pA1 TRP 85 HB2 0.09 0.31 0.17 -0.04 3.23 3.76 3h8pA1 TRP 85 HB3 0.07 -0.05 -0.08 -0.04 3.23 3.13 3h8pA1 TRP 85 HD1 0.08 0.25 0.08 -0.04 7.22 7.59 3h8pA1 TRP 85 HE1 0.06 0.02 -0.01 -0.04 10.20 10.24 3h8pA1 TRP 85 HE3 0.08 -0.01 -0.27 -0.04 7.59 7.35 3h8pA1 TRP 85 HZ2 0.07 0.03 -0.03 -0.04 7.44 7.47 3h8pA1 TRP 85 HZ3 0.07 0.10 -0.30 -0.04 7.13 6.95 3h8pA1 TRP 85 HH2 0.07 0.08 -0.04 -0.04 7.19 7.26 3h8pA1 SER 86 H 0.27 0.66 0.38 -0.55 8.46 9.22 3h8pA1 SER 86 HA 0.07 0.23 1.00 -0.75 4.49 5.04 3h8pA1 SER 86 HB2 0.21 -0.06 0.25 -0.04 3.95 4.31 3h8pA1 SER 86 HB3 0.38 -0.06 0.03 -0.04 3.93 4.24 3h8pA1 ASN 87 H -0.22 0.68 0.35 -0.55 8.53 8.79 3h8pA1 ASN 87 HA 0.13 0.30 1.16 -0.75 4.76 5.60 3h8pA1 ASN 87 HB2 -0.05 -0.08 0.03 -0.04 2.88 2.74 3h8pA1 ASN 87 HB3 0.04 0.01 -0.08 -0.04 2.79 2.71 3h8pA1 ASN 87 HD21 0.07 0.47 0.03 -0.04 7.03 7.56 3h8pA1 ASN 87 HD22 0.00 -0.18 -0.06 -0.04 7.74 7.46 3h8pA1 LEU 88 H 0.15 0.59 0.33 -0.55 8.37 8.89 3h8pA1 LEU 88 HA 0.19 0.29 1.20 -0.75 4.35 5.28 3h8pA1 LEU 88 HB2 0.33 -0.01 -0.06 -0.04 1.64 1.86 3h8pA1 LEU 88 HB3 0.18 -0.01 0.18 -0.04 1.64 1.96 3h8pA1 LEU 88 HG 0.13 -0.03 -0.37 -0.04 1.64 1.33 3h8pA1 LEU 88 HD13 0.16 0.05 -0.02 -0.04 0.93 1.07 3h8pA1 LEU 88 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.85 3h8pA1 LEU 89 H 0.13 0.81 0.38 -0.55 8.37 9.14 3h8pA1 LEU 89 HA 0.08 0.26 1.03 -0.75 4.35 4.96 3h8pA1 LEU 89 HB2 0.08 -0.06 0.01 -0.04 1.64 1.63 3h8pA1 LEU 89 HB3 0.13 -0.09 0.19 -0.04 1.64 1.83 3h8pA1 LEU 89 HG 0.00 0.03 -0.15 -0.04 1.64 1.48 3h8pA1 LEU 89 HD13 -0.07 0.05 -0.09 -0.04 0.93 0.77 3h8pA1 LEU 89 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 3h8pA1 MET 90 H 0.09 0.75 0.46 -0.55 8.47 9.22 3h8pA1 MET 90 HA 0.07 0.14 1.11 -0.75 4.52 5.08 3h8pA1 MET 90 HB2 0.06 0.01 0.02 -0.04 2.15 2.20 3h8pA1 MET 90 HB3 0.09 -0.07 -0.19 -0.04 2.03 1.81 3h8pA1 MET 90 HG2 0.14 0.04 0.05 -0.04 2.63 2.82 3h8pA1 MET 90 HG3 0.09 0.31 -0.14 -0.04 2.56 2.77 3h8pA1 MET 90 HE3 0.11 -0.02 -0.11 -0.04 2.10 2.03 3h8pA1 SER 91 H 0.04 0.32 0.31 -0.55 8.46 8.58 3h8pA1 SER 91 HA 0.04 0.15 0.77 -0.75 4.49 4.71 3h8pA1 SER 91 HB2 0.02 0.04 0.21 -0.04 3.95 4.18 3h8pA1 SER 91 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 3h8pA1 GLU 92 H 0.05 0.20 0.24 -0.55 8.60 8.55 3h8pA1 GLU 92 HA 0.10 0.01 0.53 -0.75 4.29 4.17 3h8pA1 GLU 92 HB2 0.16 0.08 0.06 -0.04 2.09 2.34 3h8pA1 GLU 92 HB3 0.05 -0.03 0.17 -0.04 1.99 2.14 3h8pA1 GLU 92 HG2 -0.02 0.38 -0.16 -0.04 2.34 2.50 3h8pA1 GLU 92 HG3 0.16 -0.10 -0.00 -0.04 2.34 2.36 3h8pA1 ALA 93 H -0.33 0.04 0.06 -0.55 8.40 7.63 3h8pA1 ALA 93 HA -0.27 0.06 0.23 -0.75 4.34 3.60 3h8pA1 ALA 93 HB3 -1.20 -0.00 -0.14 -0.04 1.41 0.03 3h8pA1 ASP 94 H -0.21 0.17 0.01 -0.55 8.40 7.82 3h8pA1 ASP 94 HA -0.07 0.12 0.65 -0.75 4.63 4.57 3h8pA1 ASP 94 HB2 -0.05 0.02 0.04 -0.04 2.71 2.68 3h8pA1 ASP 94 HB3 -0.04 0.16 0.06 -0.04 2.70 2.83 3h8pA1 GLY 95 H 0.01 0.13 0.09 -0.55 8.43 8.12 3h8pA1 GLY 95 HA2 0.05 -0.02 0.26 -0.51 4.01 3.80 3h8pA1 GLY 95 HA3 0.10 0.15 0.52 -0.51 4.01 4.27 3h8pA1 VAL 96 H 0.08 0.65 0.29 -0.55 8.24 8.72 3h8pA1 VAL 96 HA 0.12 0.17 0.91 -0.75 4.13 4.58 3h8pA1 VAL 96 HB -0.06 -0.00 0.10 -0.04 2.12 2.12 3h8pA1 VAL 96 HG13 -0.07 0.05 -0.09 -0.04 0.97 0.81 3h8pA1 VAL 96 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 3h8pA1 LEU 97 H -0.12 0.16 0.10 -0.55 8.37 7.96 3h8pA1 LEU 97 HA -1.13 0.17 0.42 -0.75 4.35 3.05 3h8pA1 LEU 97 HB2 -0.35 0.06 0.12 -0.04 1.64 1.43 3h8pA1 LEU 97 HB3 -0.23 -0.11 0.12 -0.04 1.64 1.38 3h8pA1 LEU 97 HG -0.31 -0.08 0.11 -0.04 1.64 1.33 3h8pA1 LEU 97 HD13 -0.80 0.10 -0.14 -0.04 0.93 0.05 3h8pA1 LEU 97 HD23 -0.12 0.02 0.03 -0.04 0.89 0.77 3h8pA1 CYS 98 H -0.34 0.91 0.50 -0.55 8.50 9.02 3h8pA1 CYS 98 HA -0.08 -0.01 0.42 -0.75 4.58 4.16 3h8pA1 CYS 98 HB2 -0.11 -0.01 -0.05 -0.04 2.97 2.76 3h8pA1 CYS 98 HB3 -0.11 0.16 0.25 -0.04 2.97 3.23 3h8pA1 SER 99 H -0.13 0.34 -0.04 -0.55 8.46 8.08 3h8pA1 SER 99 HA -0.04 0.09 0.41 -0.75 4.49 4.21 3h8pA1 SER 99 HB2 -0.03 0.01 -0.01 -0.04 3.95 3.88 3h8pA1 SER 99 HB3 -0.04 -0.12 -0.23 -0.04 3.93 3.50 3h8pA1 GLU 100 H -0.12 0.24 -0.47 -0.55 8.60 7.70 3h8pA1 GLU 100 HA -0.06 0.14 0.64 -0.75 4.29 4.25 3h8pA1 GLU 100 HB2 -0.09 0.06 0.02 -0.04 2.09 2.04 3h8pA1 GLU 100 HB3 -0.06 0.00 0.01 -0.04 1.99 1.90 3h8pA1 GLU 100 HG2 -0.05 0.03 -0.11 -0.04 2.34 2.17 3h8pA1 GLU 100 HG3 -0.09 -0.09 -0.05 -0.04 2.34 2.06 3h8pA1 GLU 101 H -0.15 0.36 -0.07 -0.55 8.60 8.19 3h8pA1 GLU 101 HA -0.24 0.06 0.46 -0.75 4.29 3.82 3h8pA1 GLU 101 HB2 -0.24 -0.02 -0.01 -0.04 2.09 1.78 3h8pA1 GLU 101 HB3 -0.32 0.03 0.07 -0.04 1.99 1.72 3h8pA1 GLU 101 HG2 -0.64 -0.08 -0.11 -0.04 2.34 1.47 3h8pA1 GLU 101 HG3 -1.63 0.01 -0.32 -0.04 2.34 0.36 3h8pA1 TYR 102 H -0.07 0.52 -0.09 -0.55 8.29 8.11 3h8pA1 TYR 102 HA -0.06 0.16 0.99 -0.75 4.56 4.90 3h8pA1 TYR 102 HB2 -0.11 0.03 0.06 -0.04 3.06 3.01 3h8pA1 TYR 102 HB3 -0.09 -0.04 -0.09 -0.04 2.98 2.73 3h8pA1 TYR 102 HD2 -0.08 0.02 -0.04 -0.04 7.15 7.01 3h8pA1 TYR 102 HE2 -0.05 -0.01 -0.11 -0.04 6.85 6.64 3h8pA1 GLU 103 H 0.03 0.16 0.08 -0.55 8.60 8.33 3h8pA1 GLU 103 HA -0.00 0.22 0.65 -0.75 4.29 4.41 3h8pA1 GLU 103 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.13 3h8pA1 GLU 103 HB3 -0.01 0.16 0.06 -0.04 1.99 2.15 3h8pA1 GLU 103 HG2 0.01 0.02 0.17 -0.04 2.34 2.50 3h8pA1 GLU 103 HG3 -0.00 -0.35 0.04 -0.04 2.34 1.98 3h8pA1 ASP 104 H -0.02 0.26 0.14 -0.55 8.40 8.24 3h8pA1 ASP 104 HA -0.07 0.01 0.20 -0.75 4.63 4.02 3h8pA1 ASP 104 HB2 -0.06 0.05 -0.17 -0.04 2.71 2.49 3h8pA1 ASP 104 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.62 3h8pA1 GLU 105 H -0.02 -0.02 -0.52 -0.55 8.60 7.49 3h8pA1 GLU 105 HA -0.03 0.15 0.45 -0.75 4.29 4.11 3h8pA1 GLU 105 HB2 -0.01 0.02 0.06 -0.04 2.09 2.11 3h8pA1 GLU 105 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 3h8pA1 GLU 105 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.17 3h8pA1 GLU 105 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 3h8pA1 GLN 106 H -0.01 0.25 -0.11 -0.55 8.47 8.05 3h8pA1 GLN 106 HA -0.00 0.30 1.17 -0.75 4.36 5.06 3h8pA1 GLN 106 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 3h8pA1 GLN 106 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 3h8pA1 GLN 106 HG2 0.00 -0.09 -0.20 -0.04 2.40 2.08 3h8pA1 GLN 106 HG3 0.01 0.01 -0.02 -0.04 2.39 2.34 3h8pA1 GLN 106 HE21 0.01 0.00 -0.01 -0.04 6.97 6.92 3h8pA1 GLN 106 HE22 0.00 -0.07 -0.13 -0.04 7.69 7.45 3h8pA1 SER 107 H -0.01 0.42 0.02 -0.55 8.46 8.35 3h8pA1 SER 107 HA -0.02 0.27 1.04 -0.75 4.49 5.03 3h8pA1 SER 107 HB2 0.08 0.03 0.07 -0.04 3.95 4.08 3h8pA1 SER 107 HB3 -0.12 -0.14 0.16 -0.04 3.93 3.79 3h8pA1 PRO 108 HA -0.26 0.05 0.37 -0.51 4.44 4.09 3h8pA1 PRO 108 HB2 -0.38 -0.03 0.04 -0.04 2.28 1.87 3h8pA1 PRO 108 HB3 -1.15 0.01 0.06 -0.04 2.02 0.90 3h8pA1 PRO 108 HG2 -0.18 0.07 -0.02 -0.04 2.03 1.86 3h8pA1 PRO 108 HG3 -0.24 0.37 0.02 -0.04 2.03 2.14 3h8pA1 PRO 108 HD2 -0.04 0.15 -0.15 -0.04 3.68 3.60 3h8pA1 PRO 108 HD3 -0.07 -0.02 -0.85 -0.04 3.65 2.68 3h8pA1 GLU 109 H 0.02 0.20 -0.16 -0.55 8.60 8.12 3h8pA1 GLU 109 HA 0.15 0.06 0.36 -0.75 4.29 4.11 3h8pA1 GLU 109 HB2 0.12 0.03 0.06 -0.04 2.09 2.26 3h8pA1 GLU 109 HB3 0.03 -0.00 0.05 -0.04 1.99 2.02 3h8pA1 GLU 109 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 3h8pA1 GLU 109 HG3 -0.01 0.02 -0.33 -0.04 2.34 1.98 3h8pA1 LYS 110 H -0.12 0.12 -0.29 -0.55 8.42 7.58 3h8pA1 LYS 110 HA -0.18 0.09 0.41 -0.75 4.32 3.89 3h8pA1 LYS 110 HB2 -0.26 -0.00 0.07 -0.04 1.87 1.64 3h8pA1 LYS 110 HB3 -0.54 0.07 0.08 -0.04 1.79 1.36 3h8pA1 LYS 110 HG2 -1.02 0.00 -0.05 -0.04 1.46 0.35 3h8pA1 LYS 110 HG3 -0.83 -0.03 -0.21 -0.04 1.46 0.34 3h8pA1 LYS 110 HD2 -0.20 -0.04 0.07 -0.04 1.69 1.48 3h8pA1 LYS 110 HD3 -0.16 0.00 0.00 -0.04 1.68 1.49 3h8pA1 LYS 110 HE2 -0.06 -0.09 0.00 -0.04 2.99 2.80 3h8pA1 LYS 110 HE3 -0.17 0.00 -0.02 -0.04 2.99 2.76 3h8pA1 ILE 111 H -0.27 0.55 -0.07 -0.55 8.25 7.91 3h8pA1 ILE 111 HA -0.42 -0.00 0.34 -0.75 4.18 3.34 3h8pA1 ILE 111 HB -0.20 0.13 0.11 -0.04 1.89 1.88 3h8pA1 ILE 111 HG12 -0.21 -0.02 -0.05 -0.04 1.49 1.17 3h8pA1 ILE 111 HG13 -0.21 0.12 -0.05 -0.04 1.21 1.03 3h8pA1 ILE 111 HG23 -0.36 -0.02 -0.18 -0.04 0.93 0.33 3h8pA1 ILE 111 HD13 -0.09 0.00 -0.28 -0.04 0.88 0.48 3h8pA1 ILE 112 H -0.08 0.56 -0.18 -0.55 8.25 8.00 3h8pA1 ILE 112 HA 0.10 -0.03 0.35 -0.75 4.18 3.84 3h8pA1 ILE 112 HB 0.12 0.14 0.06 -0.04 1.89 2.17 3h8pA1 ILE 112 HG12 0.06 0.48 0.11 -0.04 1.49 2.10 3h8pA1 ILE 112 HG13 0.33 -0.07 0.02 -0.04 1.21 1.44 3h8pA1 ILE 112 HG23 0.28 -0.02 -0.03 -0.04 0.93 1.11 3h8pA1 ILE 112 HD13 0.07 -0.04 -0.05 -0.04 0.88 0.82 3h8pA1 GLU 113 H -0.06 0.37 -0.39 -0.55 8.60 7.98 3h8pA1 GLU 113 HA 0.02 0.02 0.45 -0.75 4.29 4.03 3h8pA1 GLU 113 HB2 -0.10 0.17 0.23 -0.04 2.09 2.34 3h8pA1 GLU 113 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.88 3h8pA1 GLU 113 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3h8pA1 GLU 113 HG3 -0.02 0.37 0.12 -0.04 2.34 2.78 3h8pA1 LEU 114 H -0.18 0.54 -0.02 -0.55 8.37 8.16 3h8pA1 LEU 114 HA -0.07 0.06 0.49 -0.75 4.35 4.08 3h8pA1 LEU 114 HB2 -0.30 0.09 0.13 -0.04 1.64 1.51 3h8pA1 LEU 114 HB3 -0.14 -0.06 -0.07 -0.04 1.64 1.33 3h8pA1 LEU 114 HG -0.12 -0.06 -0.13 -0.04 1.64 1.29 3h8pA1 LEU 114 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.76 3h8pA1 LEU 114 HD23 -0.31 -0.01 -0.14 -0.04 0.89 0.39 3h8pA1 TYR 115 H -0.17 0.56 -0.05 -0.55 8.29 8.08 3h8pA1 TYR 115 HA -0.02 -0.02 0.33 -0.75 4.56 4.10 3h8pA1 TYR 115 HB2 -0.06 0.15 0.13 -0.04 3.06 3.25 3h8pA1 TYR 115 HB3 -0.15 -0.04 -0.04 -0.04 2.98 2.71 3h8pA1 TYR 115 HD2 -0.14 -0.01 -0.08 -0.04 7.15 6.88 3h8pA1 TYR 115 HE2 -0.07 -0.05 -0.18 -0.04 6.85 6.51 3h8pA1 ALA 116 H 0.27 0.48 -0.26 -0.55 8.40 8.35 3h8pA1 ALA 116 HA 0.06 -0.03 0.36 -0.75 4.34 3.98 3h8pA1 ALA 116 HB3 -0.03 0.06 0.08 -0.04 1.41 1.48 3h8pA1 GLU 117 H 0.00 0.47 -0.24 -0.55 8.60 8.29 3h8pA1 GLU 117 HA -0.07 0.00 0.43 -0.75 4.29 3.90 3h8pA1 GLU 117 HB2 -0.03 0.13 0.22 -0.04 2.09 2.37 3h8pA1 GLU 117 HB3 -0.03 0.16 0.30 -0.04 1.99 2.38 3h8pA1 GLU 117 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 3h8pA1 GLU 117 HG3 -0.03 -0.00 0.09 -0.04 2.34 2.35 3h8pA1 CYS 118 H -0.04 0.62 -0.12 -0.55 8.50 8.42 3h8pA1 CYS 118 HA -0.28 0.01 0.38 -0.75 4.58 3.94 3h8pA1 CYS 118 HB2 -0.08 0.18 0.17 -0.04 2.97 3.20 3h8pA1 CYS 118 HB3 -0.57 -0.09 -0.01 -0.04 2.97 2.26 3h8pA1 ILE 119 H -0.17 0.52 -0.09 -0.55 8.25 7.96 3h8pA1 ILE 119 HA -0.18 -0.06 0.38 -0.75 4.18 3.57 3h8pA1 ILE 119 HB -0.24 0.18 0.15 -0.04 1.89 1.94 3h8pA1 ILE 119 HG12 0.05 0.39 0.09 -0.04 1.49 1.98 3h8pA1 ILE 119 HG13 0.11 -0.06 -0.03 -0.04 1.21 1.19 3h8pA1 ILE 119 HG23 -0.41 -0.02 -0.03 -0.04 0.93 0.43 3h8pA1 ILE 119 HD13 0.07 -0.04 -0.12 -0.04 0.88 0.76 3h8pA1 ARG 120 H -0.22 0.57 -0.14 -0.55 8.46 8.12 3h8pA1 ARG 120 HA -0.25 0.00 0.39 -0.75 4.34 3.73 3h8pA1 ARG 120 HB2 -0.14 0.06 0.13 -0.04 1.90 1.91 3h8pA1 ARG 120 HB3 -0.11 0.11 0.17 -0.04 1.80 1.93 3h8pA1 ARG 120 HG2 -0.06 -0.02 -0.08 -0.04 1.67 1.47 3h8pA1 ARG 120 HG3 -0.08 -0.00 0.04 -0.04 1.67 1.58 3h8pA1 ARG 120 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 3h8pA1 ARG 120 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.12 3h8pA1 LEU 121 H -0.16 0.58 -0.06 -0.55 8.37 8.18 3h8pA1 LEU 121 HA -0.01 0.01 0.42 -0.75 4.35 4.01 3h8pA1 LEU 121 HB2 -0.06 0.05 0.16 -0.04 1.64 1.75 3h8pA1 LEU 121 HB3 -0.21 0.08 0.20 -0.04 1.64 1.67 3h8pA1 LEU 121 HG 0.05 0.01 -0.09 -0.04 1.64 1.57 3h8pA1 LEU 121 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 3h8pA1 LEU 121 HD23 0.15 -0.03 -0.00 -0.04 0.89 0.98 3h8pA1 PHE 122 H -0.15 0.68 -0.06 -0.55 8.34 8.26 3h8pA1 PHE 122 HA 0.15 -0.01 0.38 -0.75 4.62 4.39 3h8pA1 PHE 122 HB2 0.17 0.08 0.18 -0.04 3.15 3.53 3h8pA1 PHE 122 HB3 0.31 0.11 0.03 -0.04 3.06 3.47 3h8pA1 PHE 122 HD2 0.03 -0.03 -0.08 -0.04 7.28 7.17 3h8pA1 PHE 122 HE2 -0.38 -0.05 -0.06 -0.04 7.38 6.84 3h8pA1 PHE 122 HZ -0.07 -0.03 -0.05 -0.04 7.32 7.13 3h8pA1 HIS 123 H 0.24 0.55 -0.14 -0.55 8.41 8.52 3h8pA1 HIS 123 HA 0.08 -0.06 0.49 -0.75 4.63 4.38 3h8pA1 HIS 123 HB2 0.00 0.20 0.18 -0.04 3.26 3.61 3h8pA1 HIS 123 HB3 0.00 -0.07 0.08 -0.04 3.20 3.17 3h8pA1 HIS 123 HD2 -0.06 -0.00 0.02 -0.04 6.97 6.87 3h8pA1 HIS 123 HE1 -0.07 -0.09 0.06 -0.04 7.75 7.62 3h8pA1 SER 124 H 0.13 0.38 -0.42 -0.55 8.46 8.00 3h8pA1 SER 124 HA 0.05 0.03 0.57 -0.75 4.49 4.39 3h8pA1 SER 124 HB2 0.01 -0.11 0.13 -0.04 3.95 3.94 3h8pA1 SER 124 HB3 0.03 0.02 0.11 -0.04 3.93 4.05 3h8pA1 ILE 125 H 0.11 0.37 -0.27 -0.55 8.25 7.91 3h8pA1 ILE 125 HA -0.05 0.04 0.57 -0.75 4.18 3.99 3h8pA1 ILE 125 HB 0.07 0.04 0.14 -0.04 1.89 2.10 3h8pA1 ILE 125 HG12 -0.19 0.03 -0.03 -0.04 1.49 1.25 3h8pA1 ILE 125 HG13 -0.01 0.22 0.06 -0.04 1.21 1.44 3h8pA1 ILE 125 HG23 -0.18 -0.03 -0.23 -0.04 0.93 0.46 3h8pA1 ILE 125 HD13 -0.51 -0.04 -0.10 -0.04 0.88 0.19 3h8pA1 ASP 126 H -0.03 0.16 0.21 -0.55 8.40 8.20 3h8pA1 ASP 126 HA 0.07 0.07 0.59 -0.75 4.63 4.60 3h8pA1 ASP 126 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 3h8pA1 ASP 126 HB3 0.01 0.03 0.20 -0.04 2.70 2.90 3h8pA1 ILE 127 H 0.11 0.20 0.16 -0.55 8.25 8.18 3h8pA1 ILE 127 HA 0.40 0.24 0.83 -0.75 4.18 4.90 3h8pA1 ILE 127 HB 0.02 -0.04 0.07 -0.04 1.89 1.91 3h8pA1 ILE 127 HG12 0.07 0.09 0.06 -0.04 1.49 1.66 3h8pA1 ILE 127 HG13 0.03 -0.00 -0.20 -0.04 1.21 1.00 3h8pA1 ILE 127 HG23 0.28 0.06 -0.25 -0.04 0.93 0.98 3h8pA1 ILE 127 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.58 3h8pA1 SER 128 H 0.11 0.11 -0.17 -0.55 8.46 7.97 3h8pA1 SER 128 HA 0.02 0.08 0.36 -0.75 4.49 4.19 3h8pA1 SER 128 HB2 0.03 0.04 0.02 -0.04 3.95 3.99 3h8pA1 SER 128 HB3 0.03 -0.01 0.09 -0.04 3.93 4.01 3h8pA1 ASP 129 H 0.18 0.08 -0.39 -0.55 8.40 7.73 3h8pA1 ASP 129 HA -0.04 0.25 0.83 -0.75 4.63 4.91 3h8pA1 ASP 129 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 3h8pA1 ASP 129 HB3 0.08 -0.04 -0.12 -0.04 2.70 2.57 3h8pA1 CYS 130 H -0.15 0.31 -0.39 -0.55 8.50 7.73 3h8pA1 CYS 130 HA -2.11 0.09 0.38 -0.75 4.58 2.18 3h8pA1 CYS 130 HB2 -0.40 -0.06 0.11 -0.04 2.97 2.57 3h8pA1 CYS 130 HB3 -0.35 0.04 0.05 -0.04 2.97 2.67 3h8pA1 PRO 131 HA -0.49 0.09 0.40 -0.51 4.44 3.93 3h8pA1 PRO 131 HB2 -0.32 -0.00 -0.02 -0.04 2.28 1.89 3h8pA1 PRO 131 HB3 -0.49 -0.02 0.04 -0.04 2.02 1.51 3h8pA1 PRO 131 HG2 -0.21 0.04 -0.04 -0.04 2.03 1.78 3h8pA1 PRO 131 HG3 -0.40 0.09 0.07 -0.04 2.03 1.75 3h8pA1 PRO 131 HD2 -1.11 0.05 0.15 -0.04 3.68 2.74 3h8pA1 PRO 131 HD3 -2.51 0.18 0.23 -0.04 3.65 1.50 3h8pA1 TYR 132 H -0.27 0.12 -0.14 -0.55 8.29 7.45 3h8pA1 TYR 132 HA -0.17 0.23 0.98 -0.75 4.56 4.85 3h8pA1 TYR 132 HB2 -0.20 0.11 -0.00 -0.04 3.06 2.93 3h8pA1 TYR 132 HB3 -0.16 -0.02 -0.08 -0.04 2.98 2.68 3h8pA1 TYR 132 HD2 -0.15 -0.01 -0.06 -0.04 7.15 6.89 3h8pA1 TYR 132 HE2 -0.10 -0.04 -0.02 -0.04 6.85 6.65 3h8pA1 THR 133 H -0.00 0.25 0.09 -0.55 8.28 8.08 3h8pA1 THR 133 HA -0.10 0.09 0.93 -0.75 4.39 4.55 3h8pA1 THR 133 HB -0.05 -0.01 0.19 -0.04 4.32 4.41 3h8pA1 THR 133 HG23 -0.06 -0.06 -0.08 -0.04 1.22 0.99 3h8pA1 ASN 134 H -0.14 0.62 0.06 -0.55 8.53 8.52 3h8pA1 ASN 134 HA -0.09 0.12 0.77 -0.75 4.76 4.81 3h8pA1 ASN 134 HB2 -0.27 0.10 -0.06 -0.04 2.88 2.61 3h8pA1 ASN 134 HB3 -0.22 -0.07 0.08 -0.04 2.79 2.54 3h8pA1 ASN 134 HD21 -0.27 0.09 -0.47 -0.04 7.03 6.34 3h8pA1 ASN 134 HD22 -0.33 0.09 -0.50 -0.04 7.74 6.96 3h8pA1 SER 135 H -0.04 0.29 -0.40 -0.55 8.46 7.76 3h8pA1 SER 135 HA -0.01 0.07 0.45 -0.75 4.49 4.24 3h8pA1 SER 135 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 3h8pA1 SER 135 HB3 -0.02 0.11 0.04 -0.04 3.93 4.01 3h8pA1 LEU 136 H 0.06 0.18 0.16 -0.55 8.37 8.23 3h8pA1 LEU 136 HA 0.12 0.11 0.39 -0.75 4.35 4.21 3h8pA1 LEU 136 HB2 0.04 0.00 0.13 -0.04 1.64 1.78 3h8pA1 LEU 136 HB3 0.09 0.11 0.04 -0.04 1.64 1.84 3h8pA1 LEU 136 HG 0.19 -0.09 0.10 -0.04 1.64 1.80 3h8pA1 LEU 136 HD13 -0.03 0.04 0.04 -0.04 0.93 0.94 3h8pA1 LEU 136 HD23 0.39 0.02 0.01 -0.04 0.89 1.27 3h8pA1 ASP 137 H 0.02 0.08 -0.20 -0.55 8.40 7.75 3h8pA1 ASP 137 HA 0.03 0.13 0.38 -0.75 4.63 4.42 3h8pA1 ASP 137 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 3h8pA1 ASP 137 HB3 0.01 0.06 -0.00 -0.04 2.70 2.73 3h8pA1 SER 138 H 0.02 0.09 -0.35 -0.55 8.46 7.66 3h8pA1 SER 138 HA 0.02 0.07 0.45 -0.75 4.49 4.28 3h8pA1 SER 138 HB2 -0.00 -0.05 0.14 -0.04 3.95 3.99 3h8pA1 SER 138 HB3 -0.01 0.12 0.16 -0.04 3.93 4.16 3h8pA1 ARG 139 H 0.04 0.56 -0.07 -0.55 8.46 8.43 3h8pA1 ARG 139 HA 0.05 0.04 0.42 -0.75 4.34 4.10 3h8pA1 ARG 139 HB2 0.10 0.01 0.06 -0.04 1.90 2.03 3h8pA1 ARG 139 HB3 0.08 -0.01 -0.01 -0.04 1.80 1.82 3h8pA1 ARG 139 HG2 -0.03 0.09 -0.19 -0.04 1.67 1.51 3h8pA1 ARG 139 HG3 -0.00 -0.00 -0.07 -0.04 1.67 1.56 3h8pA1 ARG 139 HD2 -0.09 -0.04 -0.09 -0.04 3.22 2.96 3h8pA1 ARG 139 HD3 -0.19 0.07 -0.05 -0.04 3.22 3.00 3h8pA1 LEU 140 H 0.09 0.74 -0.19 -0.55 8.37 8.47 3h8pA1 LEU 140 HA 0.19 0.02 0.48 -0.75 4.35 4.29 3h8pA1 LEU 140 HB2 0.06 0.09 0.14 -0.04 1.64 1.89 3h8pA1 LEU 140 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 3h8pA1 LEU 140 HG 0.07 0.02 0.01 -0.04 1.64 1.71 3h8pA1 LEU 140 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.76 3h8pA1 LEU 140 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.64 3h8pA1 ALA 141 H 0.10 0.48 -0.20 -0.55 8.40 8.24 3h8pA1 ALA 141 HA 0.14 0.02 0.50 -0.75 4.34 4.24 3h8pA1 ALA 141 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 3h8pA1 GLU 142 H 0.14 0.41 -0.28 -0.55 8.60 8.32 3h8pA1 GLU 142 HA 0.17 0.09 0.56 -0.75 4.29 4.36 3h8pA1 GLU 142 HB2 0.16 -0.06 0.09 -0.04 2.09 2.24 3h8pA1 GLU 142 HB3 0.10 0.17 0.13 -0.04 1.99 2.35 3h8pA1 GLU 142 HG2 0.25 0.27 0.15 -0.04 2.34 2.96 3h8pA1 GLU 142 HG3 0.39 -0.04 -0.38 -0.04 2.34 2.28 3h8pA1 LEU 143 H 0.26 0.44 -0.18 -0.55 8.37 8.34 3h8pA1 LEU 143 HA 0.10 0.03 0.44 -0.75 4.35 4.16 3h8pA1 LEU 143 HB2 0.37 0.09 0.11 -0.04 1.64 2.16 3h8pA1 LEU 143 HB3 0.32 0.11 0.17 -0.04 1.64 2.19 3h8pA1 LEU 143 HG 0.16 -0.04 -0.23 -0.04 1.64 1.49 3h8pA1 LEU 143 HD13 -0.26 -0.03 0.01 -0.04 0.93 0.61 3h8pA1 LEU 143 HD23 0.21 0.01 -0.03 -0.04 0.89 1.04 3h8pA1 ASP 144 H 0.20 0.55 -0.17 -0.55 8.40 8.43 3h8pA1 ASP 144 HA -0.30 -0.01 0.40 -0.75 4.63 3.97 3h8pA1 ASP 144 HB2 0.12 0.06 0.12 -0.04 2.71 2.97 3h8pA1 ASP 144 HB3 0.11 0.13 0.12 -0.04 2.70 3.02 3h8pA1 TYR 145 H 0.19 0.34 -0.40 -0.55 8.29 7.86 3h8pA1 TYR 145 HA -0.03 0.02 0.42 -0.75 4.56 4.22 3h8pA1 TYR 145 HB2 0.01 0.02 0.12 -0.04 3.06 3.16 3h8pA1 TYR 145 HB3 0.04 0.12 0.19 -0.04 2.98 3.28 3h8pA1 TYR 145 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.08 3h8pA1 TYR 145 HE2 -0.06 0.01 0.01 -0.04 6.85 6.77 3h8pA1 LEU 146 H 0.08 0.53 -0.16 -0.55 8.37 8.27 3h8pA1 LEU 146 HA -0.30 0.06 0.39 -0.75 4.35 3.74 3h8pA1 LEU 146 HB2 -0.03 0.09 0.13 -0.04 1.64 1.78 3h8pA1 LEU 146 HB3 -0.03 -0.10 -0.19 -0.04 1.64 1.29 3h8pA1 LEU 146 HG 0.28 0.32 0.06 -0.04 1.64 2.27 3h8pA1 LEU 146 HD13 0.28 -0.03 -0.09 -0.04 0.93 1.05 3h8pA1 LEU 146 HD23 0.27 0.00 -0.07 -0.04 0.89 1.05 3h8pA1 LEU 147 H -0.11 0.73 -0.10 -0.55 8.37 8.34 3h8pA1 LEU 147 HA -0.11 -0.05 0.46 -0.75 4.35 3.89 3h8pA1 LEU 147 HB2 -0.20 0.11 0.15 -0.04 1.64 1.66 3h8pA1 LEU 147 HB3 -0.15 -0.06 0.01 -0.04 1.64 1.40 3h8pA1 LEU 147 HG -0.12 0.21 0.05 -0.04 1.64 1.74 3h8pA1 LEU 147 HD13 -0.19 -0.03 -0.11 -0.04 0.93 0.55 3h8pA1 LEU 147 HD23 -0.09 -0.03 -0.01 -0.04 0.89 0.71 3h8pA1 ASN 148 H -0.16 0.62 -0.12 -0.55 8.53 8.33 3h8pA1 ASN 148 HA -0.11 -0.01 0.41 -0.75 4.76 4.30 3h8pA1 ASN 148 HB2 -0.13 0.10 0.16 -0.04 2.88 2.97 3h8pA1 ASN 148 HB3 -0.09 -0.05 0.02 -0.04 2.79 2.63 3h8pA1 ASN 148 HD21 -0.04 -0.09 -0.04 -0.04 7.03 6.82 3h8pA1 ASN 148 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 3h8pA1 ASN 149 H -0.30 0.41 -0.29 -0.55 8.53 7.80 3h8pA1 ASN 149 HA -0.16 0.14 0.77 -0.75 4.76 4.76 3h8pA1 ASN 149 HB2 -0.55 0.07 0.08 -0.04 2.88 2.44 3h8pA1 ASN 149 HB3 -0.28 -0.06 0.14 -0.04 2.79 2.55 3h8pA1 ASN 149 HD21 -0.22 -0.11 0.02 -0.04 7.03 6.67 3h8pA1 ASN 149 HD22 -0.88 0.76 0.19 -0.04 7.74 7.77 3h8pA1 ASP 150 H -0.14 0.31 -0.40 -0.55 8.40 7.62 3h8pA1 ASP 150 HA -0.08 -0.04 0.37 -0.75 4.63 4.13 3h8pA1 ASP 150 HB2 -0.06 -0.01 -0.15 -0.04 2.71 2.45 3h8pA1 ASP 150 HB3 -0.07 0.19 0.17 -0.04 2.70 2.94 3h8pA1 LEU 151 H -0.15 0.69 0.10 -0.55 8.37 8.47 3h8pA1 LEU 151 HA -0.06 0.22 0.92 -0.75 4.35 4.67 3h8pA1 LEU 151 HB2 -0.20 -0.06 0.04 -0.04 1.64 1.38 3h8pA1 LEU 151 HB3 -0.25 -0.08 0.11 -0.04 1.64 1.39 3h8pA1 LEU 151 HG -0.29 0.10 -0.40 -0.04 1.64 1.02 3h8pA1 LEU 151 HD13 -0.51 -0.02 -0.06 -0.04 0.93 0.30 3h8pA1 LEU 151 HD23 -0.34 0.00 -0.05 -0.04 0.89 0.46 3h8pA1 ALA 152 H -0.07 0.05 -0.09 -0.55 8.40 7.74 3h8pA1 ALA 152 HA -0.02 0.21 0.71 -0.75 4.34 4.49 3h8pA1 ALA 152 HB3 -0.12 0.02 0.02 -0.04 1.41 1.28 3h8pA1 ASP 153 H -0.06 0.65 0.15 -0.55 8.40 8.59 3h8pA1 ASP 153 HA -0.04 0.12 0.68 -0.75 4.63 4.64 3h8pA1 ASP 153 HB2 0.02 0.08 0.03 -0.04 2.71 2.80 3h8pA1 ASP 153 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.65 3h8pA1 VAL 154 H -0.05 0.34 -0.47 -0.55 8.24 7.51 3h8pA1 VAL 154 HA -0.10 0.11 0.40 -0.75 4.13 3.79 3h8pA1 VAL 154 HB 0.02 0.05 0.00 -0.04 2.12 2.15 3h8pA1 VAL 154 HG13 0.07 -0.01 0.10 -0.04 0.97 1.09 3h8pA1 VAL 154 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.80 3h8pA1 ASP 155 H -0.19 0.04 -0.73 -0.55 8.40 6.97 3h8pA1 ASP 155 HA -1.09 0.25 0.82 -0.75 4.63 3.86 3h8pA1 ASP 155 HB2 -0.19 0.04 -0.02 -0.04 2.71 2.50 3h8pA1 ASP 155 HB3 -0.48 -0.14 0.13 -0.04 2.70 2.17 3h8pA1 CYS 156 H -2.25 0.14 0.11 -0.55 8.50 5.95 3h8pA1 CYS 156 HA -0.60 0.05 0.38 -0.75 4.58 3.66 3h8pA1 CYS 156 HB2 -0.26 0.03 -0.11 -0.04 2.97 2.59 3h8pA1 CYS 156 HB3 -0.23 -0.15 0.27 -0.04 2.97 2.81 3h8pA1 GLU 157 H -0.21 0.21 0.21 -0.55 8.60 8.27 3h8pA1 GLU 157 HA -0.08 -0.02 0.34 -0.75 4.29 3.78 3h8pA1 GLU 157 HB2 -0.06 -0.01 0.16 -0.04 2.09 2.14 3h8pA1 GLU 157 HB3 -0.08 -0.02 0.16 -0.04 1.99 2.01 3h8pA1 GLU 157 HG2 -0.14 0.10 0.04 -0.04 2.34 2.29 3h8pA1 GLU 157 HG3 -0.08 0.02 -0.15 -0.04 2.34 2.09 3h8pA1 ASN 158 H -0.45 0.20 -1.08 -0.55 8.53 6.66 3h8pA1 ASN 158 HA -0.07 0.16 0.78 -0.75 4.76 4.88 3h8pA1 ASN 158 HB2 -0.33 0.15 -0.21 -0.04 2.88 2.45 3h8pA1 ASN 158 HB3 -0.08 -0.02 0.04 -0.04 2.79 2.69 3h8pA1 ASN 158 HD21 -0.11 0.09 -0.06 -0.04 7.03 6.91 3h8pA1 ASN 158 HD22 -0.22 0.07 -0.16 -0.04 7.74 7.39 3h8pA1 TRP 159 H -0.04 0.37 -0.07 -0.55 7.97 7.68 3h8pA1 TRP 159 HA 0.01 0.24 0.81 -0.75 4.62 4.92 3h8pA1 TRP 159 HB2 0.00 -0.01 0.04 -0.04 3.23 3.22 3h8pA1 TRP 159 HB3 0.00 -0.04 0.08 -0.04 3.23 3.23 3h8pA1 TRP 159 HD1 0.00 0.12 -0.07 -0.04 7.22 7.23 3h8pA1 TRP 159 HE1 -0.00 0.05 -0.01 -0.04 10.20 10.19 3h8pA1 TRP 159 HE3 0.00 0.04 0.05 -0.04 7.59 7.64 3h8pA1 TRP 159 HZ2 -0.00 0.06 -0.01 -0.04 7.44 7.45 3h8pA1 TRP 159 HZ3 0.00 0.03 0.06 -0.04 7.13 7.18 3h8pA1 TRP 159 HH2 0.00 0.06 0.05 -0.04 7.19 7.25 3h8pA1 GLU 160 H 0.10 0.07 -0.15 -0.55 8.60 8.07 3h8pA1 GLU 160 HA 0.10 0.04 0.45 -0.75 4.29 4.12 3h8pA1 GLU 160 HB2 0.03 0.07 0.07 -0.04 2.09 2.21 3h8pA1 GLU 160 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 3h8pA1 GLU 160 HG2 0.08 0.01 -0.00 -0.04 2.34 2.38 3h8pA1 GLU 160 HG3 0.07 -0.04 0.01 -0.04 2.34 2.34 3h8pA1 GLU 161 H 0.05 0.13 0.17 -0.55 8.60 8.40 3h8pA1 GLU 161 HA 0.03 0.15 0.32 -0.75 4.29 4.04 3h8pA1 GLU 161 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 3h8pA1 GLU 161 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 3h8pA1 GLU 161 HG2 0.02 -0.11 0.09 -0.04 2.34 2.30 3h8pA1 GLU 161 HG3 0.01 0.05 -0.18 -0.04 2.34 2.17 3h8pA1 ASP 162 H 0.01 -0.10 -0.65 -0.55 8.40 7.11 3h8pA1 ASP 162 HA -0.02 0.05 0.32 -0.75 4.63 4.23 3h8pA1 ASP 162 HB2 -0.00 -0.06 0.01 -0.04 2.71 2.61 3h8pA1 ASP 162 HB3 -0.00 -0.00 -0.05 -0.04 2.70 2.60 3h8pA1 THR 163 H 0.01 0.47 -0.33 -0.55 8.28 7.88 3h8pA1 THR 163 HA -0.03 -0.00 0.28 -0.75 4.39 3.89 3h8pA1 THR 163 HB 0.03 0.05 -0.19 -0.04 4.32 4.17 3h8pA1 THR 163 HG23 0.05 -0.15 -0.11 -0.04 1.22 0.97 3h8pA1 PRO 164 HA -0.26 0.11 0.44 -0.51 4.44 4.23 3h8pA1 PRO 164 HB2 -0.54 -0.02 -0.02 -0.04 2.28 1.66 3h8pA1 PRO 164 HB3 -0.44 -0.01 0.09 -0.04 2.02 1.62 3h8pA1 PRO 164 HG2 -0.12 -0.01 0.05 -0.04 2.03 1.91 3h8pA1 PRO 164 HG3 -0.14 0.09 0.06 -0.04 2.03 1.99 3h8pA1 PRO 164 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 3h8pA1 PRO 164 HD3 -0.06 0.13 0.14 -0.04 3.65 3.83 3h8pA1 PHE 165 H 0.03 0.17 -0.42 -0.55 8.34 7.56 3h8pA1 PHE 165 HA -0.01 0.13 0.81 -0.75 4.62 4.79 3h8pA1 PHE 165 HB2 -0.01 0.02 0.02 -0.04 3.15 3.13 3h8pA1 PHE 165 HB3 0.01 -0.09 -0.07 -0.04 3.06 2.87 3h8pA1 PHE 165 HD2 -0.03 -0.03 -0.11 -0.04 7.28 7.07 3h8pA1 PHE 165 HE2 -0.16 -0.01 -0.04 -0.04 7.38 7.13 3h8pA1 PHE 165 HZ -0.65 -0.02 -0.04 -0.04 7.32 6.58 3h8pA1 LYS 166 H 0.09 0.16 -0.00 -0.55 8.42 8.11 3h8pA1 LYS 166 HA 0.07 0.14 0.24 -0.75 4.32 4.02 3h8pA1 LYS 166 HB2 0.07 -0.09 0.03 -0.04 1.87 1.84 3h8pA1 LYS 166 HB3 0.06 0.02 0.04 -0.04 1.79 1.86 3h8pA1 LYS 166 HG2 0.03 0.09 0.02 -0.04 1.46 1.56 3h8pA1 LYS 166 HG3 0.04 -0.01 0.07 -0.04 1.46 1.51 3h8pA1 LYS 166 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 3h8pA1 LYS 166 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 3h8pA1 LYS 166 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 3h8pA1 LYS 166 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3h8pA1 ASP 167 H 0.13 -0.01 -0.41 -0.55 8.40 7.56 3h8pA1 ASP 167 HA 0.10 0.34 0.64 -0.75 4.63 4.96 3h8pA1 ASP 167 HB2 0.06 0.01 0.14 -0.04 2.71 2.87 3h8pA1 ASP 167 HB3 0.07 0.17 -0.12 -0.04 2.70 2.78 3h8pA1 PRO 168 HA 0.00 0.10 0.42 -0.51 4.44 4.46 3h8pA1 PRO 168 HB2 -0.01 -0.02 0.11 -0.04 2.28 2.32 3h8pA1 PRO 168 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 3h8pA1 PRO 168 HG2 0.03 0.08 0.12 -0.04 2.03 2.21 3h8pA1 PRO 168 HG3 0.01 0.12 0.12 -0.04 2.03 2.25 3h8pA1 PRO 168 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 3h8pA1 PRO 168 HD3 0.08 0.30 0.26 -0.04 3.65 4.25 3h8pA1 ARG 169 H 0.02 0.19 -0.13 -0.55 8.46 7.98 3h8pA1 ARG 169 HA 0.06 0.07 0.41 -0.75 4.34 4.13 3h8pA1 ARG 169 HB2 0.03 0.01 0.02 -0.04 1.90 1.92 3h8pA1 ARG 169 HB3 0.05 0.04 -0.01 -0.04 1.80 1.84 3h8pA1 ARG 169 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 3h8pA1 ARG 169 HG3 -0.03 0.06 0.00 -0.04 1.67 1.66 3h8pA1 ARG 169 HD2 -0.11 0.02 0.00 -0.04 3.22 3.09 3h8pA1 ARG 169 HD3 -0.17 -0.05 -0.03 -0.04 3.22 2.93 3h8pA1 GLU 170 H 0.05 0.28 -0.36 -0.55 8.60 8.03 3h8pA1 GLU 170 HA 0.06 0.07 0.43 -0.75 4.29 4.10 3h8pA1 GLU 170 HB2 0.17 0.13 0.06 -0.04 2.09 2.41 3h8pA1 GLU 170 HB3 0.35 0.04 -0.00 -0.04 1.99 2.35 3h8pA1 GLU 170 HG2 0.12 0.04 0.01 -0.04 2.34 2.47 3h8pA1 GLU 170 HG3 0.09 -0.04 -0.03 -0.04 2.34 2.32 3h8pA1 LEU 171 H -0.13 0.35 -0.19 -0.55 8.37 7.85 3h8pA1 LEU 171 HA -1.43 0.06 0.48 -0.75 4.35 2.70 3h8pA1 LEU 171 HB2 -0.22 0.01 0.05 -0.04 1.64 1.44 3h8pA1 LEU 171 HB3 -0.11 0.16 0.17 -0.04 1.64 1.82 3h8pA1 LEU 171 HG -0.08 -0.01 -0.22 -0.04 1.64 1.28 3h8pA1 LEU 171 HD13 -0.22 -0.02 -0.01 -0.04 0.93 0.64 3h8pA1 LEU 171 HD23 0.00 0.04 -0.02 -0.04 0.89 0.88 3h8pA1 TYR 172 H 0.04 0.61 0.03 -0.55 8.29 8.43 3h8pA1 TYR 172 HA -0.05 0.02 0.32 -0.75 4.56 4.10 3h8pA1 TYR 172 HB2 -0.04 0.01 0.03 -0.04 3.06 3.02 3h8pA1 TYR 172 HB3 -0.04 0.03 0.14 -0.04 2.98 3.07 3h8pA1 TYR 172 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.02 3h8pA1 TYR 172 HE2 0.02 0.08 -0.01 -0.04 6.85 6.90 3h8pA1 ASP 173 H 0.04 0.53 -0.38 -0.55 8.40 8.04 3h8pA1 ASP 173 HA -0.07 -0.00 0.37 -0.75 4.63 4.16 3h8pA1 ASP 173 HB2 0.03 0.14 0.16 -0.04 2.71 2.99 3h8pA1 ASP 173 HB3 0.04 -0.04 -0.04 -0.04 2.70 2.62 3h8pA1 PHE 174 H -0.04 0.44 -0.15 -0.55 8.34 8.03 3h8pA1 PHE 174 HA -0.02 0.00 0.37 -0.75 4.62 4.22 3h8pA1 PHE 174 HB2 -0.07 0.01 0.12 -0.04 3.15 3.18 3h8pA1 PHE 174 HB3 -0.42 0.16 0.20 -0.04 3.06 2.95 3h8pA1 PHE 174 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.16 3h8pA1 PHE 174 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 3h8pA1 PHE 174 HZ 0.16 -0.03 -0.06 -0.04 7.32 7.35 3h8pA1 LEU 175 H -0.08 0.57 -0.18 -0.55 8.37 8.12 3h8pA1 LEU 175 HA -0.23 -0.00 0.25 -0.75 4.35 3.61 3h8pA1 LEU 175 HB2 -0.18 0.11 0.06 -0.04 1.64 1.60 3h8pA1 LEU 175 HB3 -0.11 -0.08 -0.03 -0.04 1.64 1.37 3h8pA1 LEU 175 HG -0.01 0.17 -0.03 -0.04 1.64 1.73 3h8pA1 LEU 175 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 3h8pA1 LEU 175 HD23 -0.41 -0.04 -0.15 -0.04 0.89 0.26 3h8pA1 LYS 176 H -0.30 0.53 -0.24 -0.55 8.42 7.85 3h8pA1 LYS 176 HA -0.18 -0.02 0.46 -0.75 4.32 3.82 3h8pA1 LYS 176 HB2 -0.71 0.08 0.11 -0.04 1.87 1.31 3h8pA1 LYS 176 HB3 -0.26 0.06 0.11 -0.04 1.79 1.67 3h8pA1 LYS 176 HG2 -0.14 -0.04 -0.03 -0.04 1.46 1.22 3h8pA1 LYS 176 HG3 -0.11 -0.01 -0.05 -0.04 1.46 1.25 3h8pA1 LYS 176 HD2 -0.15 -0.01 0.05 -0.04 1.69 1.54 3h8pA1 LYS 176 HD3 -0.24 -0.00 -0.02 -0.04 1.68 1.37 3h8pA1 LYS 176 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3h8pA1 LYS 176 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3h8pA1 THR 177 H -0.17 0.57 -0.11 -0.55 8.28 8.03 3h8pA1 THR 177 HA -0.09 0.13 0.80 -0.75 4.39 4.47 3h8pA1 THR 177 HB -0.05 -0.07 0.12 -0.04 4.32 4.28 3h8pA1 THR 177 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 3h8pA1 GLU 178 H -0.26 0.40 -0.20 -0.55 8.60 8.00 3h8pA1 GLU 178 HA -0.18 0.19 0.91 -0.75 4.29 4.46 3h8pA1 GLU 178 HB2 -0.90 0.10 0.05 -0.04 2.09 1.30 3h8pA1 GLU 178 HB3 -0.27 -0.10 0.13 -0.04 1.99 1.71 3h8pA1 GLU 178 HG2 -0.09 0.09 -0.15 -0.04 2.34 2.15 3h8pA1 GLU 178 HG3 -0.18 -0.01 -0.24 -0.04 2.34 1.87 3h8pA1 LYS 179 H -0.18 0.15 -0.26 -0.55 8.42 7.58 3h8pA1 LYS 179 HA -0.57 0.03 0.40 -0.75 4.32 3.43 3h8pA1 LYS 179 HB2 -0.13 -0.03 0.05 -0.04 1.87 1.72 3h8pA1 LYS 179 HB3 -0.14 -0.01 0.01 -0.04 1.79 1.60 3h8pA1 LYS 179 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.36 3h8pA1 LYS 179 HG3 -0.08 0.23 0.07 -0.04 1.46 1.64 3h8pA1 LYS 179 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 3h8pA1 LYS 179 HD3 -0.06 0.08 0.03 -0.04 1.68 1.69 3h8pA1 LYS 179 HE2 -0.05 0.08 -0.02 -0.04 2.99 2.96 3h8pA1 LYS 179 HE3 -0.01 -0.21 -0.03 -0.04 2.99 2.70 3h8pA1 PRO 180 HA -0.22 0.11 0.54 -0.51 4.44 4.36 3h8pA1 PRO 180 HB2 -0.13 0.08 0.03 -0.04 2.28 2.22 3h8pA1 PRO 180 HB3 -0.23 -0.06 0.13 -0.04 2.02 1.82 3h8pA1 PRO 180 HG2 -0.88 -0.05 0.09 -0.04 2.03 1.14 3h8pA1 PRO 180 HG3 -0.85 0.14 0.08 -0.04 2.03 1.37 3h8pA1 PRO 180 HD2 -0.64 -0.01 0.16 -0.04 3.68 3.14 3h8pA1 PRO 180 HD3 -2.00 0.18 0.24 -0.04 3.65 2.03 3h8pA1 GLU 181 H -0.07 0.06 0.15 -0.55 8.60 8.19 3h8pA1 GLU 181 HA -0.03 0.09 0.46 -0.75 4.29 4.06 3h8pA1 GLU 181 HB2 -0.02 0.03 0.13 -0.04 2.09 2.19 3h8pA1 GLU 181 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 3h8pA1 GLU 181 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 3h8pA1 GLU 181 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 3h8pA1 GLU 182 H 0.01 0.20 0.16 -0.55 8.60 8.42 3h8pA1 GLU 182 HA 0.10 0.13 1.07 -0.75 4.29 4.84 3h8pA1 GLU 182 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 3h8pA1 GLU 182 HB3 0.04 -0.05 -0.07 -0.04 1.99 1.87 3h8pA1 GLU 182 HG2 0.15 -0.04 -0.05 -0.04 2.34 2.35 3h8pA1 GLU 182 HG3 0.04 0.28 -0.30 -0.04 2.34 2.32 3h8pA1 GLU 183 H 0.08 0.13 0.09 -0.55 8.60 8.35 3h8pA1 GLU 183 HA 0.01 0.20 0.86 -0.75 4.29 4.61 3h8pA1 GLU 183 HB2 0.04 -0.09 0.20 -0.04 2.09 2.19 3h8pA1 GLU 183 HB3 0.01 0.12 0.06 -0.04 1.99 2.13 3h8pA1 GLU 183 HG2 0.04 0.09 -0.25 -0.04 2.34 2.18 3h8pA1 GLU 183 HG3 0.09 -0.07 -0.19 -0.04 2.34 2.13 3h8pA1 LEU 184 H -0.02 0.18 -0.02 -0.55 8.37 7.97 3h8pA1 LEU 184 HA -0.05 0.07 0.23 -0.75 4.35 3.85 3h8pA1 LEU 184 HB2 -0.03 0.00 0.08 -0.04 1.64 1.65 3h8pA1 LEU 184 HB3 -0.04 0.09 -0.13 -0.04 1.64 1.51 3h8pA1 LEU 184 HG -0.07 -0.01 -0.25 -0.04 1.64 1.28 3h8pA1 LEU 184 HD13 -0.03 -0.02 -0.34 -0.04 0.93 0.50 3h8pA1 LEU 184 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.76 3h8pA1 VAL 185 H -0.09 0.62 0.36 -0.55 8.24 8.58 3h8pA1 VAL 185 HA -0.02 0.16 0.70 -0.75 4.13 4.22 3h8pA1 VAL 185 HB -0.06 0.07 0.16 -0.04 2.12 2.25 3h8pA1 VAL 185 HG13 -0.22 -0.00 -0.14 -0.04 0.97 0.57 3h8pA1 VAL 185 HG23 -0.12 0.03 -0.20 -0.04 0.95 0.62 3h8pA1 PHE 186 H 0.17 0.31 0.14 -0.55 8.34 8.42 3h8pA1 PHE 186 HA -0.06 0.05 0.45 -0.75 4.62 4.31 3h8pA1 PHE 186 HB2 0.09 0.02 0.03 -0.04 3.15 3.26 3h8pA1 PHE 186 HB3 0.04 0.21 0.18 -0.04 3.06 3.45 3h8pA1 PHE 186 HD2 -0.14 -0.04 -0.12 -0.04 7.28 6.94 3h8pA1 PHE 186 HE2 -0.60 -0.04 -0.15 -0.04 7.38 6.55 3h8pA1 PHE 186 HZ -0.28 -0.00 -0.15 -0.04 7.32 6.85 3h8pA1 SER 187 H -1.02 0.66 0.37 -0.55 8.46 7.93 3h8pA1 SER 187 HA -0.60 0.06 0.88 -0.75 4.49 4.08 3h8pA1 SER 187 HB2 -0.38 0.06 -0.18 -0.04 3.95 3.41 3h8pA1 SER 187 HB3 -0.55 0.16 -0.01 -0.04 3.93 3.49 3h8pA1 HIS 188 H -0.58 0.10 0.09 -0.55 8.41 7.47 3h8pA1 HIS 188 HA -0.55 0.16 0.46 -0.75 4.63 3.95 3h8pA1 HIS 188 HB2 -0.54 0.09 0.03 -0.04 3.26 2.80 3h8pA1 HIS 188 HB3 -0.16 -0.15 0.06 -0.04 3.20 2.91 3h8pA1 HIS 188 HD2 0.15 0.02 -0.07 -0.04 6.97 7.03 3h8pA1 HIS 188 HE1 0.07 0.13 -0.03 -0.04 7.75 7.88 3h8pA1 GLY 189 H -0.31 -0.04 -0.18 -0.55 8.43 7.36 3h8pA1 GLY 189 HA2 -0.58 0.01 0.22 -0.51 4.01 3.16 3h8pA1 GLY 189 HA3 -0.35 0.30 0.41 -0.51 4.01 3.86 3h8pA1 ASP 190 H 0.51 0.14 -0.62 -0.55 8.40 7.89 3h8pA1 ASP 190 HA -0.12 0.14 0.43 -0.75 4.63 4.33 3h8pA1 ASP 190 HB2 0.08 0.10 -0.20 -0.04 2.71 2.64 3h8pA1 ASP 190 HB3 0.21 0.09 0.05 -0.04 2.70 3.00 3h8pA1 LEU 191 H -0.18 0.07 -0.09 -0.55 8.37 7.63 3h8pA1 LEU 191 HA -0.22 0.10 0.44 -0.75 4.35 3.92 3h8pA1 LEU 191 HB2 0.06 -0.11 0.09 -0.04 1.64 1.64 3h8pA1 LEU 191 HB3 0.05 0.02 0.14 -0.04 1.64 1.80 3h8pA1 LEU 191 HG 0.07 -0.00 -0.20 -0.04 1.64 1.47 3h8pA1 LEU 191 HD13 0.26 0.01 -0.03 -0.04 0.93 1.13 3h8pA1 LEU 191 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 3h8pA1 GLY 192 H 0.02 0.30 0.28 -0.55 8.43 8.49 3h8pA1 GLY 192 HA2 0.09 0.17 0.63 -0.51 4.01 4.38 3h8pA1 GLY 192 HA3 0.10 0.06 0.23 -0.51 4.01 3.89 3h8pA1 ASP 193 H 0.12 0.22 0.12 -0.55 8.40 8.32 3h8pA1 ASP 193 HA 0.05 0.13 0.40 -0.75 4.63 4.46 3h8pA1 ASP 193 HB2 -0.01 0.00 -0.02 -0.04 2.71 2.64 3h8pA1 ASP 193 HB3 0.09 0.05 0.05 -0.04 2.70 2.85 3h8pA1 SER 194 H 0.02 0.13 -0.28 -0.55 8.46 7.79 3h8pA1 SER 194 HA -0.11 0.13 0.97 -0.75 4.49 4.73 3h8pA1 SER 194 HB2 -0.03 0.06 0.14 -0.04 3.95 4.08 3h8pA1 SER 194 HB3 -0.02 -0.01 0.00 -0.04 3.93 3.86 3h8pA1 ASN 195 H 0.01 0.32 -0.21 -0.55 8.53 8.10 3h8pA1 ASN 195 HA 0.09 0.16 0.77 -0.75 4.76 5.04 3h8pA1 ASN 195 HB2 0.07 -0.03 0.13 -0.04 2.88 3.01 3h8pA1 ASN 195 HB3 0.22 0.18 0.19 -0.04 2.79 3.34 3h8pA1 ASN 195 HD21 0.15 -0.07 -0.01 -0.04 7.03 7.05 3h8pA1 ASN 195 HD22 0.18 0.42 0.12 -0.04 7.74 8.42 3h8pA1 ILE 196 H -0.11 0.09 -0.13 -0.55 8.25 7.55 3h8pA1 ILE 196 HA -0.09 0.39 1.09 -0.75 4.18 4.81 3h8pA1 ILE 196 HB -0.09 -0.11 0.05 -0.04 1.89 1.70 3h8pA1 ILE 196 HG12 0.04 0.09 -0.06 -0.04 1.49 1.52 3h8pA1 ILE 196 HG13 0.02 -0.09 -0.32 -0.04 1.21 0.78 3h8pA1 ILE 196 HG23 -0.35 0.04 -0.00 -0.04 0.93 0.58 3h8pA1 ILE 196 HD13 0.15 -0.06 -0.18 -0.04 0.88 0.75 3h8pA1 PHE 197 H -0.01 0.68 0.30 -0.55 8.34 8.76 3h8pA1 PHE 197 HA -0.08 0.14 0.91 -0.75 4.62 4.83 3h8pA1 PHE 197 HB2 -0.10 -0.03 -0.14 -0.04 3.15 2.84 3h8pA1 PHE 197 HB3 -0.06 0.15 -0.28 -0.04 3.06 2.83 3h8pA1 PHE 197 HD2 -0.05 0.03 -0.74 -0.04 7.28 6.47 3h8pA1 PHE 197 HE2 -0.04 0.02 -0.26 -0.04 7.38 7.05 3h8pA1 PHE 197 HZ -0.11 0.01 -0.15 -0.04 7.32 7.03 3h8pA1 VAL 198 H 0.02 0.74 0.28 -0.55 8.24 8.73 3h8pA1 VAL 198 HA 0.01 0.26 1.11 -0.75 4.13 4.76 3h8pA1 VAL 198 HB 0.04 -0.03 -0.21 -0.04 2.12 1.88 3h8pA1 VAL 198 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 3h8pA1 VAL 198 HG23 0.14 -0.01 -0.30 -0.04 0.95 0.74 3h8pA1 LYS 199 H 0.03 0.87 0.23 -0.55 8.42 9.00 3h8pA1 LYS 199 HA 0.01 0.03 0.65 -0.75 4.32 4.26 3h8pA1 LYS 199 HB2 0.03 0.01 -0.26 -0.04 1.87 1.61 3h8pA1 LYS 199 HB3 0.02 0.09 -0.06 -0.04 1.79 1.80 3h8pA1 LYS 199 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 3h8pA1 LYS 199 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 3h8pA1 LYS 199 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 3h8pA1 LYS 199 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.53 3h8pA1 LYS 199 HE2 0.01 0.03 -0.11 -0.04 2.99 2.88 3h8pA1 LYS 199 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.86 3h8pA1 ASP 200 H 0.01 0.17 0.12 -0.55 8.40 8.15 3h8pA1 ASP 200 HA 0.02 0.04 0.33 -0.75 4.63 4.27 3h8pA1 ASP 200 HB2 0.01 0.21 0.02 -0.04 2.71 2.91 3h8pA1 ASP 200 HB3 0.01 0.03 0.19 -0.04 2.70 2.89 3h8pA1 GLY 201 H 0.07 0.00 -0.31 -0.55 8.43 7.64 3h8pA1 GLY 201 HA2 0.15 -0.04 0.20 -0.51 4.01 3.81 3h8pA1 GLY 201 HA3 0.05 0.13 0.41 -0.51 4.01 4.09 3h8pA1 LYS 202 H 0.03 0.42 -0.44 -0.55 8.42 7.87 3h8pA1 LYS 202 HA 0.00 0.17 0.92 -0.75 4.32 4.66 3h8pA1 LYS 202 HB2 0.01 0.09 -0.03 -0.04 1.87 1.90 3h8pA1 LYS 202 HB3 0.01 0.04 0.05 -0.04 1.79 1.84 3h8pA1 LYS 202 HG2 -0.00 0.01 -0.07 -0.04 1.46 1.36 3h8pA1 LYS 202 HG3 0.01 0.04 -0.35 -0.04 1.46 1.12 3h8pA1 LYS 202 HD2 0.01 0.00 -0.04 -0.04 1.69 1.63 3h8pA1 LYS 202 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 3h8pA1 LYS 202 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3h8pA1 LYS 202 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 3h8pA1 VAL 203 H -0.00 0.15 0.14 -0.55 8.24 7.98 3h8pA1 VAL 203 HA -0.07 0.08 0.58 -0.75 4.13 3.97 3h8pA1 VAL 203 HB 0.05 0.03 0.15 -0.04 2.12 2.31 3h8pA1 VAL 203 HG13 -0.31 0.01 -0.07 -0.04 0.97 0.56 3h8pA1 VAL 203 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.91 3h8pA1 SER 204 H -0.03 0.88 0.45 -0.55 8.46 9.21 3h8pA1 SER 204 HA 0.01 0.20 0.89 -0.75 4.49 4.84 3h8pA1 SER 204 HB2 0.01 -0.04 -0.16 -0.04 3.95 3.73 3h8pA1 SER 204 HB3 0.02 -0.02 -0.20 -0.04 3.93 3.69 3h8pA1 GLY 205 H -0.16 0.20 0.22 -0.55 8.43 8.15 3h8pA1 GLY 205 HA2 0.04 0.33 0.40 -0.51 4.01 4.28 3h8pA1 GLY 205 HA3 -0.05 -0.04 0.25 -0.51 4.01 3.66 3h8pA1 PHE 206 H 0.24 0.47 0.30 -0.55 8.34 8.79 3h8pA1 PHE 206 HA 0.24 0.20 1.01 -0.75 4.62 5.32 3h8pA1 PHE 206 HB2 0.19 0.06 0.04 -0.04 3.15 3.40 3h8pA1 PHE 206 HB3 0.35 0.02 -0.00 -0.04 3.06 3.39 3h8pA1 PHE 206 HD2 0.19 0.11 -0.07 -0.04 7.28 7.48 3h8pA1 PHE 206 HE2 0.19 -0.02 -0.06 -0.04 7.38 7.45 3h8pA1 PHE 206 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.26 3h8pA1 ILE 207 H 0.35 0.61 0.24 -0.55 8.25 8.90 3h8pA1 ILE 207 HA 0.17 0.19 0.82 -0.75 4.18 4.60 3h8pA1 ILE 207 HB 0.10 -0.14 0.12 -0.04 1.89 1.93 3h8pA1 ILE 207 HG12 0.31 0.01 -0.17 -0.04 1.49 1.60 3h8pA1 ILE 207 HG13 0.18 0.03 -0.21 -0.04 1.21 1.17 3h8pA1 ILE 207 HG23 0.07 0.00 -0.26 -0.04 0.93 0.69 3h8pA1 ILE 207 HD13 0.16 0.02 -0.06 -0.04 0.88 0.97 3h8pA1 ASP 208 H 0.10 0.10 0.10 -0.55 8.40 8.15 3h8pA1 ASP 208 HA 0.07 -0.04 0.34 -0.75 4.63 4.25 3h8pA1 ASP 208 HB2 0.14 -0.04 -0.23 -0.04 2.71 2.54 3h8pA1 ASP 208 HB3 0.21 0.19 0.32 -0.04 2.70 3.38 3h8pA1 LEU 209 H 0.01 0.06 -0.02 -0.55 8.37 7.88 3h8pA1 LEU 209 HA -0.26 0.33 0.71 -0.75 4.35 4.37 3h8pA1 LEU 209 HB2 -0.00 0.03 -0.03 -0.04 1.64 1.59 3h8pA1 LEU 209 HB3 -0.04 0.04 0.02 -0.04 1.64 1.63 3h8pA1 LEU 209 HG 0.08 -0.23 -0.42 -0.04 1.64 1.02 3h8pA1 LEU 209 HD13 0.09 0.05 -0.14 -0.04 0.93 0.89 3h8pA1 LEU 209 HD23 0.00 0.05 -0.33 -0.04 0.89 0.57 3h8pA1 GLY 210 H -0.06 0.05 -0.21 -0.55 8.43 7.66 3h8pA1 GLY 210 HA2 -0.13 -0.04 0.15 -0.51 4.01 3.49 3h8pA1 GLY 210 HA3 -0.09 0.14 0.14 -0.51 4.01 3.68 3h8pA1 ARG 211 H -0.21 0.07 -0.38 -0.55 8.46 7.39 3h8pA1 ARG 211 HA -0.28 0.10 0.59 -0.75 4.34 3.99 3h8pA1 ARG 211 HB2 -0.23 -0.01 -0.05 -0.04 1.90 1.57 3h8pA1 ARG 211 HB3 -0.25 -0.05 -0.06 -0.04 1.80 1.39 3h8pA1 ARG 211 HG2 -0.26 0.05 0.06 -0.04 1.67 1.47 3h8pA1 ARG 211 HG3 -0.33 -0.01 0.07 -0.04 1.67 1.35 3h8pA1 ARG 211 HD2 -0.49 -0.04 -0.03 -0.04 3.22 2.62 3h8pA1 ARG 211 HD3 -0.38 -0.04 -0.07 -0.04 3.22 2.69 3h8pA1 SER 212 H -0.26 0.38 -0.44 -0.55 8.46 7.59 3h8pA1 SER 212 HA -0.46 0.22 0.48 -0.75 4.49 3.97 3h8pA1 SER 212 HB2 -0.11 0.11 0.09 -0.04 3.95 4.01 3h8pA1 SER 212 HB3 0.00 -0.07 -0.02 -0.04 3.93 3.80 3h8pA1 GLY 213 H -0.54 0.51 0.30 -0.55 8.43 8.15 3h8pA1 GLY 213 HA2 -0.15 -0.01 0.31 -0.51 4.01 3.64 3h8pA1 GLY 213 HA3 -0.17 0.11 0.51 -0.51 4.01 3.95 3h8pA1 ARG 214 H -0.17 0.61 0.31 -0.55 8.46 8.66 3h8pA1 ARG 214 HA -0.14 0.27 0.61 -0.75 4.34 4.32 3h8pA1 ARG 214 HB2 -0.11 -0.18 0.20 -0.04 1.90 1.77 3h8pA1 ARG 214 HB3 -0.09 -0.05 -0.03 -0.04 1.80 1.59 3h8pA1 ARG 214 HG2 -0.08 -0.00 -0.04 -0.04 1.67 1.50 3h8pA1 ARG 214 HG3 -0.16 0.18 0.06 -0.04 1.67 1.72 3h8pA1 ARG 214 HD2 -0.08 -0.10 -0.05 -0.04 3.22 2.95 3h8pA1 ARG 214 HD3 -0.06 -0.05 -0.08 -0.04 3.22 2.99 3h8pA1 ALA 215 H -0.18 0.75 0.38 -0.55 8.40 8.81 3h8pA1 ALA 215 HA -0.13 0.05 0.40 -0.75 4.34 3.90 3h8pA1 ALA 215 HB3 -0.38 0.01 -0.08 -0.04 1.41 0.93 3h8pA1 ASP 216 H -0.04 0.13 0.09 -0.55 8.40 8.03 3h8pA1 ASP 216 HA -0.02 0.30 0.33 -0.75 4.63 4.48 3h8pA1 ASP 216 HB2 0.12 0.01 0.13 -0.04 2.71 2.92 3h8pA1 ASP 216 HB3 0.02 -0.00 0.11 -0.04 2.70 2.79 3h8pA1 LYS 217 H -0.04 0.37 0.28 -0.55 8.42 8.47 3h8pA1 LYS 217 HA -0.08 0.15 0.39 -0.75 4.32 4.03 3h8pA1 LYS 217 HB2 -0.25 0.02 0.05 -0.04 1.87 1.65 3h8pA1 LYS 217 HB3 -0.27 0.13 0.14 -0.04 1.79 1.75 3h8pA1 LYS 217 HG2 -0.05 0.07 0.19 -0.04 1.46 1.63 3h8pA1 LYS 217 HG3 -0.25 -0.14 0.05 -0.04 1.46 1.09 3h8pA1 LYS 217 HD2 -0.18 0.09 0.02 -0.04 1.69 1.58 3h8pA1 LYS 217 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 3h8pA1 LYS 217 HE2 -1.04 -0.09 -0.09 -0.04 2.99 1.73 3h8pA1 LYS 217 HE3 -0.32 0.02 -0.05 -0.04 2.99 2.60 3h8pA1 TRP 218 H 0.16 0.08 -0.24 -0.55 7.97 7.43 3h8pA1 TRP 218 HA 0.08 0.11 0.45 -0.75 4.62 4.51 3h8pA1 TRP 218 HB2 0.17 0.03 0.00 -0.04 3.23 3.40 3h8pA1 TRP 218 HB3 0.21 -0.01 -0.04 -0.04 3.23 3.36 3h8pA1 TRP 218 HD1 0.08 -0.00 0.04 -0.04 7.22 7.29 3h8pA1 TRP 218 HE1 0.04 0.06 0.00 -0.04 10.20 10.26 3h8pA1 TRP 218 HE3 0.14 -0.03 -0.02 -0.04 7.59 7.64 3h8pA1 TRP 218 HZ2 0.01 0.09 -0.02 -0.04 7.44 7.48 3h8pA1 TRP 218 HZ3 0.16 -0.00 -0.03 -0.04 7.13 7.21 3h8pA1 TRP 218 HH2 -0.05 0.32 -0.06 -0.04 7.19 7.36 3h8pA1 TYR 219 H -0.15 0.41 -0.41 -0.55 8.29 7.59 3h8pA1 TYR 219 HA -0.40 0.06 0.37 -0.75 4.56 3.84 3h8pA1 TYR 219 HB2 -0.58 -0.03 0.09 -0.04 3.06 2.49 3h8pA1 TYR 219 HB3 -0.27 0.03 0.10 -0.04 2.98 2.80 3h8pA1 TYR 219 HD2 -0.16 -0.07 -0.19 -0.04 7.15 6.68 3h8pA1 TYR 219 HE2 -0.43 -0.02 -0.14 -0.04 6.85 6.22 3h8pA1 ASP 220 H 0.12 0.26 -0.05 -0.55 8.40 8.19 3h8pA1 ASP 220 HA 0.05 0.00 0.38 -0.75 4.63 4.32 3h8pA1 ASP 220 HB2 0.15 0.15 0.12 -0.04 2.71 3.09 3h8pA1 ASP 220 HB3 0.19 0.04 -0.01 -0.04 2.70 2.88 3h8pA1 ILE 221 H 0.08 0.30 -0.26 -0.55 8.25 7.83 3h8pA1 ILE 221 HA 0.13 0.04 0.34 -0.75 4.18 3.94 3h8pA1 ILE 221 HB 0.10 0.01 0.08 -0.04 1.89 2.04 3h8pA1 ILE 221 HG12 -0.09 -0.00 0.01 -0.04 1.49 1.37 3h8pA1 ILE 221 HG13 -0.06 0.09 0.09 -0.04 1.21 1.28 3h8pA1 ILE 221 HG23 0.22 -0.01 -0.14 -0.04 0.93 0.95 3h8pA1 ILE 221 HD13 -0.65 -0.01 -0.10 -0.04 0.88 0.07 3h8pA1 ALA 222 H 0.26 0.63 -0.27 -0.55 8.40 8.47 3h8pA1 ALA 222 HA 0.27 -0.07 0.41 -0.75 4.34 4.20 3h8pA1 ALA 222 HB3 0.30 0.07 0.13 -0.04 1.41 1.86 3h8pA1 PHE 223 H 0.40 0.41 -0.15 -0.55 8.34 8.45 3h8pA1 PHE 223 HA -0.06 0.01 0.40 -0.75 4.62 4.21 3h8pA1 PHE 223 HB2 -0.03 0.07 0.19 -0.04 3.15 3.34 3h8pA1 PHE 223 HB3 -0.08 0.21 0.04 -0.04 3.06 3.19 3h8pA1 PHE 223 HD2 -0.12 0.12 -0.09 -0.04 7.28 7.15 3h8pA1 PHE 223 HE2 -0.38 0.03 -0.05 -0.04 7.38 6.93 3h8pA1 PHE 223 HZ -0.07 0.03 -0.00 -0.04 7.32 7.24 3h8pA1 CYS 224 H -0.04 0.47 -0.24 -0.55 8.50 8.13 3h8pA1 CYS 224 HA -0.70 -0.00 0.43 -0.75 4.58 3.55 3h8pA1 CYS 224 HB2 -0.47 0.18 0.16 -0.04 2.97 2.80 3h8pA1 CYS 224 HB3 -1.09 -0.07 -0.01 -0.04 2.97 1.75 3h8pA1 VAL 225 H -0.08 0.57 -0.02 -0.55 8.24 8.15 3h8pA1 VAL 225 HA -0.02 -0.04 0.37 -0.75 4.13 3.68 3h8pA1 VAL 225 HB 0.19 0.16 0.16 -0.04 2.12 2.59 3h8pA1 VAL 225 HG13 0.41 -0.03 -0.12 -0.04 0.97 1.19 3h8pA1 VAL 225 HG23 0.34 0.03 0.02 -0.04 0.95 1.30 3h8pA1 ARG 226 H -0.03 0.67 -0.20 -0.55 8.46 8.35 3h8pA1 ARG 226 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 3h8pA1 ARG 226 HB2 -0.12 0.03 0.08 -0.04 1.90 1.85 3h8pA1 ARG 226 HB3 -0.17 0.12 0.14 -0.04 1.80 1.85 3h8pA1 ARG 226 HG2 -0.09 -0.05 -0.18 -0.04 1.67 1.32 3h8pA1 ARG 226 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.53 3h8pA1 ARG 226 HD2 -0.15 0.00 -0.05 -0.04 3.22 2.99 3h8pA1 ARG 226 HD3 -0.29 0.01 -0.02 -0.04 3.22 2.88 3h8pA1 SER 227 H -0.13 0.63 -0.10 -0.55 8.46 8.32 3h8pA1 SER 227 HA -0.03 0.00 0.46 -0.75 4.49 4.17 3h8pA1 SER 227 HB2 -0.27 0.12 0.22 -0.04 3.95 3.98 3h8pA1 SER 227 HB3 0.03 -0.13 0.03 -0.04 3.93 3.83 3h8pA1 ILE 228 H -0.10 0.84 -0.02 -0.55 8.25 8.42 3h8pA1 ILE 228 HA 0.04 -0.06 0.37 -0.75 4.18 3.78 3h8pA1 ILE 228 HB 0.00 0.14 0.11 -0.04 1.89 2.09 3h8pA1 ILE 228 HG12 0.05 -0.08 -0.03 -0.04 1.49 1.39 3h8pA1 ILE 228 HG13 -0.18 0.22 0.02 -0.04 1.21 1.24 3h8pA1 ILE 228 HG23 0.11 -0.03 -0.27 -0.04 0.93 0.71 3h8pA1 ILE 228 HD13 -0.29 -0.01 -0.11 -0.04 0.88 0.43 3h8pA1 ARG 229 H 0.03 0.60 -0.23 -0.55 8.46 8.30 3h8pA1 ARG 229 HA 0.05 -0.04 0.41 -0.75 4.34 4.01 3h8pA1 ARG 229 HB2 0.04 0.15 0.11 -0.04 1.90 2.15 3h8pA1 ARG 229 HB3 0.03 -0.01 0.00 -0.04 1.80 1.78 3h8pA1 ARG 229 HG2 0.10 -0.08 -0.05 -0.04 1.67 1.60 3h8pA1 ARG 229 HG3 0.12 0.15 0.04 -0.04 1.67 1.94 3h8pA1 ARG 229 HD2 0.10 0.02 -0.06 -0.04 3.22 3.24 3h8pA1 ARG 229 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 3h8pA1 GLU 230 H 0.00 0.41 -0.12 -0.55 8.60 8.35 3h8pA1 GLU 230 HA 0.00 0.12 0.63 -0.75 4.29 4.29 3h8pA1 GLU 230 HB2 -0.01 0.05 0.09 -0.04 2.09 2.17 3h8pA1 GLU 230 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 3h8pA1 GLU 230 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 3h8pA1 GLU 230 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 3h8pA1 ASP 231 H 0.01 0.62 0.01 -0.55 8.40 8.49 3h8pA1 ASP 231 HA -0.00 0.10 0.66 -0.75 4.63 4.64 3h8pA1 ASP 231 HB2 0.02 0.07 0.14 -0.04 2.71 2.89 3h8pA1 ASP 231 HB3 -0.01 -0.10 0.01 -0.04 2.70 2.56 3h8pA1 ILE 232 H -0.01 0.33 0.09 -0.55 8.25 8.11 3h8pA1 ILE 232 HA -0.06 0.15 0.71 -0.75 4.18 4.22 3h8pA1 ILE 232 HB -0.04 0.17 0.17 -0.04 1.89 2.15 3h8pA1 ILE 232 HG12 -0.19 0.09 0.02 -0.04 1.49 1.37 3h8pA1 ILE 232 HG13 -0.08 -0.07 0.02 -0.04 1.21 1.04 3h8pA1 ILE 232 HG23 -0.29 -0.07 -0.02 -0.04 0.93 0.50 3h8pA1 ILE 232 HD13 -0.28 -0.03 0.03 -0.04 0.88 0.56 3h8pA1 GLY 233 H 0.03 0.41 0.05 -0.55 8.43 8.37 3h8pA1 GLY 233 HA2 0.03 0.31 0.42 -0.51 4.01 4.27 3h8pA1 GLY 233 HA3 0.03 0.13 0.51 -0.51 4.01 4.17 3h8pA1 GLU 234 H 0.09 0.30 -0.43 -0.55 8.60 8.02 3h8pA1 GLU 234 HA 0.09 0.07 0.51 -0.75 4.29 4.20 3h8pA1 GLU 234 HB2 0.41 -0.04 0.11 -0.04 2.09 2.53 3h8pA1 GLU 234 HB3 0.17 -0.11 0.05 -0.04 1.99 2.06 3h8pA1 GLU 234 HG2 0.09 0.02 0.05 -0.04 2.34 2.46 3h8pA1 GLU 234 HG3 0.10 0.18 0.08 -0.04 2.34 2.66 3h8pA1 GLU 235 H 0.07 0.24 0.25 -0.55 8.60 8.61 3h8pA1 GLU 235 HA 0.13 0.09 0.33 -0.75 4.29 4.09 3h8pA1 GLU 235 HB2 0.04 0.12 0.17 -0.04 2.09 2.37 3h8pA1 GLU 235 HB3 0.05 -0.00 0.07 -0.04 1.99 2.06 3h8pA1 GLU 235 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 3h8pA1 GLU 235 HG3 0.11 -0.06 -0.04 -0.04 2.34 2.31 3h8pA1 GLN 236 H 0.07 0.09 -0.34 -0.55 8.47 7.74 3h8pA1 GLN 236 HA 0.01 0.07 0.33 -0.75 4.36 4.03 3h8pA1 GLN 236 HB2 -0.13 -0.02 0.01 -0.04 2.15 1.97 3h8pA1 GLN 236 HB3 -0.23 0.05 -0.06 -0.04 2.02 1.74 3h8pA1 GLN 236 HG2 -0.05 0.06 0.01 -0.04 2.40 2.37 3h8pA1 GLN 236 HG3 -0.03 0.04 0.03 -0.04 2.39 2.38 3h8pA1 GLN 236 HE21 0.02 0.02 0.01 -0.04 6.97 6.99 3h8pA1 GLN 236 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 3h8pA1 TYR 237 H 0.20 0.37 -0.28 -0.55 8.29 8.03 3h8pA1 TYR 237 HA 0.09 0.04 0.42 -0.75 4.56 4.36 3h8pA1 TYR 237 HB2 0.07 0.17 0.02 -0.04 3.06 3.28 3h8pA1 TYR 237 HB3 0.07 -0.01 -0.00 -0.04 2.98 3.00 3h8pA1 TYR 237 HD2 0.04 0.04 -0.04 -0.04 7.15 7.15 3h8pA1 TYR 237 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 3h8pA1 VAL 238 H 0.24 0.36 -0.30 -0.55 8.24 7.99 3h8pA1 VAL 238 HA 0.28 0.04 0.43 -0.75 4.13 4.12 3h8pA1 VAL 238 HB 0.33 0.14 0.14 -0.04 2.12 2.69 3h8pA1 VAL 238 HG13 0.66 -0.01 -0.06 -0.04 0.97 1.52 3h8pA1 VAL 238 HG23 0.22 0.01 -0.03 -0.04 0.95 1.10 3h8pA1 GLU 239 H 0.23 0.44 -0.12 -0.55 8.60 8.61 3h8pA1 GLU 239 HA 0.36 0.04 0.43 -0.75 4.29 4.36 3h8pA1 GLU 239 HB2 0.11 0.15 0.12 -0.04 2.09 2.44 3h8pA1 GLU 239 HB3 0.14 -0.01 0.04 -0.04 1.99 2.12 3h8pA1 GLU 239 HG2 0.22 -0.02 0.00 -0.04 2.34 2.50 3h8pA1 GLU 239 HG3 0.21 0.08 0.03 -0.04 2.34 2.61 3h8pA1 LEU 240 H 0.15 0.31 -0.27 -0.55 8.37 8.01 3h8pA1 LEU 240 HA 0.07 0.05 0.42 -0.75 4.35 4.14 3h8pA1 LEU 240 HB2 -0.01 0.06 0.11 -0.04 1.64 1.76 3h8pA1 LEU 240 HB3 0.15 0.08 0.11 -0.04 1.64 1.94 3h8pA1 LEU 240 HG 0.02 -0.04 -0.03 -0.04 1.64 1.55 3h8pA1 LEU 240 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 3h8pA1 LEU 240 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 3h8pA1 PHE 241 H 0.29 0.59 -0.11 -0.55 8.34 8.56 3h8pA1 PHE 241 HA -0.03 0.03 0.37 -0.75 4.62 4.23 3h8pA1 PHE 241 HB2 0.02 0.01 0.16 -0.04 3.15 3.29 3h8pA1 PHE 241 HB3 -0.10 0.21 0.19 -0.04 3.06 3.33 3h8pA1 PHE 241 HD2 -0.51 0.08 0.01 -0.04 7.28 6.83 3h8pA1 PHE 241 HE2 -0.27 -0.04 -0.17 -0.04 7.38 6.86 3h8pA1 PHE 241 HZ -0.19 -0.01 -0.10 -0.04 7.32 6.98 3h8pA1 PHE 242 H 0.24 0.40 -0.24 -0.55 8.34 8.18 3h8pA1 PHE 242 HA -0.29 -0.00 0.51 -0.75 4.62 4.08 3h8pA1 PHE 242 HB2 0.06 0.05 0.13 -0.04 3.15 3.35 3h8pA1 PHE 242 HB3 -0.01 0.30 0.13 -0.04 3.06 3.44 3h8pA1 PHE 242 HD2 0.09 0.16 -0.08 -0.04 7.28 7.41 3h8pA1 PHE 242 HE2 0.20 -0.04 -0.08 -0.04 7.38 7.42 3h8pA1 PHE 242 HZ 0.10 -0.05 -0.07 -0.04 7.32 7.25 3h8pA1 ASP 243 H 0.09 0.38 -0.32 -0.55 8.40 8.01 3h8pA1 ASP 243 HA 0.04 0.01 0.46 -0.75 4.63 4.38 3h8pA1 ASP 243 HB2 0.03 0.20 0.25 -0.04 2.71 3.15 3h8pA1 ASP 243 HB3 0.02 -0.06 0.03 -0.04 2.70 2.64 3h8pA1 LEU 244 H -0.07 0.46 -0.12 -0.55 8.37 8.10 3h8pA1 LEU 244 HA -0.06 0.02 0.40 -0.75 4.35 3.96 3h8pA1 LEU 244 HB2 -0.18 0.16 0.15 -0.04 1.64 1.72 3h8pA1 LEU 244 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 3h8pA1 LEU 244 HG 0.00 0.14 -0.04 -0.04 1.64 1.71 3h8pA1 LEU 244 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.81 3h8pA1 LEU 244 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3h8pA1 LEU 245 H -0.31 0.32 -0.17 -0.55 8.37 7.66 3h8pA1 LEU 245 HA -0.23 0.07 0.47 -0.75 4.35 3.90 3h8pA1 LEU 245 HB2 -0.30 0.01 0.11 -0.04 1.64 1.42 3h8pA1 LEU 245 HB3 -0.28 -0.05 0.02 -0.04 1.64 1.29 3h8pA1 LEU 245 HG -1.20 0.23 0.05 -0.04 1.64 0.68 3h8pA1 LEU 245 HD13 -0.75 -0.04 -0.06 -0.04 0.93 0.04 3h8pA1 LEU 245 HD23 -0.41 -0.02 -0.01 -0.04 0.89 0.42 3h8pA1 GLY 246 H -0.06 0.34 -0.42 -0.55 8.43 7.74 3h8pA1 GLY 246 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 3h8pA1 GLY 246 HA3 -0.03 0.05 0.48 -0.51 4.01 4.00 3h8pA1 ILE 247 H 0.05 0.36 -0.01 -0.55 8.25 8.10 3h8pA1 ILE 247 HA 0.06 0.16 0.80 -0.75 4.18 4.44 3h8pA1 ILE 247 HB 0.13 -0.03 0.01 -0.04 1.89 1.97 3h8pA1 ILE 247 HG12 -0.00 -0.01 -0.17 -0.04 1.49 1.27 3h8pA1 ILE 247 HG13 0.32 -0.05 -0.37 -0.04 1.21 1.06 3h8pA1 ILE 247 HG23 -0.01 0.05 -0.28 -0.04 0.93 0.65 3h8pA1 ILE 247 HD13 -0.25 -0.01 -0.12 -0.04 0.88 0.45 3h8pA1 LYS 248 H 0.08 0.14 0.11 -0.55 8.42 8.20 3h8pA1 LYS 248 HA -0.06 0.16 0.68 -0.75 4.32 4.34 3h8pA1 LYS 248 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 3h8pA1 LYS 248 HB3 -0.05 0.06 0.01 -0.04 1.79 1.77 3h8pA1 LYS 248 HG2 0.01 0.04 -0.03 -0.04 1.46 1.43 3h8pA1 LYS 248 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.42 3h8pA1 LYS 248 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 3h8pA1 LYS 248 HD3 0.01 0.00 0.01 -0.04 1.68 1.65 3h8pA1 LYS 248 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3h8pA1 LYS 248 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3h8pA1 PRO 249 HA -0.40 0.04 0.37 -0.51 4.44 3.94 3h8pA1 PRO 249 HB2 -1.85 -0.05 -0.01 -0.04 2.28 0.33 3h8pA1 PRO 249 HB3 -2.01 0.02 0.00 -0.04 2.02 -0.01 3h8pA1 PRO 249 HG2 -0.60 0.03 0.05 -0.04 2.03 1.46 3h8pA1 PRO 249 HG3 -2.77 0.09 0.05 -0.04 2.03 -0.64 3h8pA1 PRO 249 HD2 -0.28 0.07 0.19 -0.04 3.68 3.62 3h8pA1 PRO 249 HD3 -0.33 0.23 0.28 -0.04 3.65 3.79 3h8pA1 ASP 250 H -1.01 0.19 0.05 -0.55 8.40 7.09 3h8pA1 ASP 250 HA -0.50 0.24 0.87 -0.75 4.63 4.48 3h8pA1 ASP 250 HB2 -1.12 0.17 0.08 -0.04 2.71 1.80 3h8pA1 ASP 250 HB3 -1.95 -0.06 0.26 -0.04 2.70 0.91 3h8pA1 TRP 251 H -0.41 0.35 -0.12 -0.55 7.97 7.24 3h8pA1 TRP 251 HA -0.03 0.04 0.35 -0.75 4.62 4.23 3h8pA1 TRP 251 HB2 -0.06 0.03 0.06 -0.04 3.23 3.22 3h8pA1 TRP 251 HB3 -0.02 0.06 0.02 -0.04 3.23 3.24 3h8pA1 TRP 251 HD1 -0.07 0.04 0.01 -0.04 7.22 7.16 3h8pA1 TRP 251 HE1 -0.08 0.05 -0.01 -0.04 10.20 10.12 3h8pA1 TRP 251 HE3 0.05 -0.04 -0.01 -0.04 7.59 7.55 3h8pA1 TRP 251 HZ2 -0.04 0.03 -0.03 -0.04 7.44 7.36 3h8pA1 TRP 251 HZ3 0.14 0.02 -0.05 -0.04 7.13 7.20 3h8pA1 TRP 251 HH2 0.18 0.01 -0.05 -0.04 7.19 7.29 3h8pA1 GLU 252 H -0.00 0.10 -0.24 -0.55 8.60 7.91 3h8pA1 GLU 252 HA 0.10 0.13 0.42 -0.75 4.29 4.19 3h8pA1 GLU 252 HB2 -0.08 -0.06 0.07 -0.04 2.09 1.99 3h8pA1 GLU 252 HB3 -0.00 0.10 0.00 -0.04 1.99 2.05 3h8pA1 GLU 252 HG2 0.05 0.06 0.02 -0.04 2.34 2.43 3h8pA1 GLU 252 HG3 0.04 -0.07 0.04 -0.04 2.34 2.30 3h8pA1 LYS 253 H -0.23 0.12 -0.14 -0.55 8.42 7.61 3h8pA1 LYS 253 HA -0.05 0.12 0.50 -0.75 4.32 4.14 3h8pA1 LYS 253 HB2 -0.64 0.07 0.17 -0.04 1.87 1.43 3h8pA1 LYS 253 HB3 0.12 -0.04 0.04 -0.04 1.79 1.87 3h8pA1 LYS 253 HG2 -0.15 0.05 0.06 -0.04 1.46 1.38 3h8pA1 LYS 253 HG3 -0.31 -0.05 0.07 -0.04 1.46 1.13 3h8pA1 LYS 253 HD2 -0.95 0.00 0.06 -0.04 1.69 0.76 3h8pA1 LYS 253 HD3 -0.04 -0.02 0.05 -0.04 1.68 1.62 3h8pA1 LYS 253 HE2 -0.07 -0.03 0.09 -0.04 2.99 2.94 3h8pA1 LYS 253 HE3 -0.18 0.00 0.05 -0.04 2.99 2.82 3h8pA1 ILE 254 H -0.02 0.50 -0.07 -0.55 8.25 8.11 3h8pA1 ILE 254 HA 0.35 0.04 0.39 -0.75 4.18 4.21 3h8pA1 ILE 254 HB 0.23 0.01 0.09 -0.04 1.89 2.19 3h8pA1 ILE 254 HG12 0.43 0.01 -0.04 -0.04 1.49 1.85 3h8pA1 ILE 254 HG13 0.01 0.08 -0.00 -0.04 1.21 1.26 3h8pA1 ILE 254 HG23 0.33 0.00 -0.13 -0.04 0.93 1.09 3h8pA1 ILE 254 HD13 -0.16 -0.02 -0.15 -0.04 0.88 0.50 3h8pA1 LYS 255 H 0.20 0.64 -0.11 -0.55 8.42 8.61 3h8pA1 LYS 255 HA 0.13 0.01 0.39 -0.75 4.32 4.10 3h8pA1 LYS 255 HB2 0.14 -0.03 0.11 -0.04 1.87 2.05 3h8pA1 LYS 255 HB3 0.16 0.13 0.18 -0.04 1.79 2.23 3h8pA1 LYS 255 HG2 0.09 0.00 -0.33 -0.04 1.46 1.18 3h8pA1 LYS 255 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 3h8pA1 LYS 255 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 3h8pA1 LYS 255 HD3 0.13 0.02 -0.01 -0.04 1.68 1.78 3h8pA1 LYS 255 HE2 -0.19 0.01 -0.07 -0.04 2.99 2.69 3h8pA1 LYS 255 HE3 -0.12 -0.00 -0.04 -0.04 2.99 2.79 3h8pA1 TYR 256 H 0.23 0.39 -0.29 -0.55 8.29 8.06 3h8pA1 TYR 256 HA 0.22 0.04 0.35 -0.75 4.56 4.42 3h8pA1 TYR 256 HB2 -0.03 0.11 0.15 -0.04 3.06 3.25 3h8pA1 TYR 256 HB3 -0.29 0.06 0.23 -0.04 2.98 2.94 3h8pA1 TYR 256 HD2 -0.74 -0.01 -0.13 -0.04 7.15 6.23 3h8pA1 TYR 256 HE2 -0.33 -0.01 -0.14 -0.04 6.85 6.33 3h8pA1 TYR 257 H 0.19 0.58 -0.01 -0.55 8.29 8.50 3h8pA1 TYR 257 HA 0.08 0.01 0.43 -0.75 4.56 4.33 3h8pA1 TYR 257 HB2 0.16 0.10 0.10 -0.04 3.06 3.38 3h8pA1 TYR 257 HB3 -0.05 -0.02 0.06 -0.04 2.98 2.92 3h8pA1 TYR 257 HD2 0.32 0.09 -0.08 -0.04 7.15 7.43 3h8pA1 TYR 257 HE2 0.28 -0.03 -0.02 -0.04 6.85 7.04 3h8pA1 ILE 258 H 0.11 0.45 -0.38 -0.55 8.25 7.88 3h8pA1 ILE 258 HA -0.18 0.02 0.45 -0.75 4.18 3.72 3h8pA1 ILE 258 HB 0.04 0.13 0.14 -0.04 1.89 2.15 3h8pA1 ILE 258 HG12 -0.11 -0.06 -0.09 -0.04 1.49 1.20 3h8pA1 ILE 258 HG13 0.09 0.16 0.03 -0.04 1.21 1.45 3h8pA1 ILE 258 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 3h8pA1 ILE 258 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.81 3h8pA1 LEU 259 H -0.01 0.53 -0.12 -0.55 8.37 8.23 3h8pA1 LEU 259 HA -0.00 0.02 0.45 -0.75 4.35 4.07 3h8pA1 LEU 259 HB2 -0.02 0.16 0.16 -0.04 1.64 1.90 3h8pA1 LEU 259 HB3 0.01 -0.07 0.01 -0.04 1.64 1.54 3h8pA1 LEU 259 HG -0.00 0.15 0.05 -0.04 1.64 1.80 3h8pA1 LEU 259 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.63 3h8pA1 LEU 259 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3h8pA1 LEU 260 H -0.11 0.42 -0.21 -0.55 8.37 7.92 3h8pA1 LEU 260 HA -0.00 0.02 0.37 -0.75 4.35 3.98 3h8pA1 LEU 260 HB2 -0.20 0.01 0.06 -0.04 1.64 1.47 3h8pA1 LEU 260 HB3 0.09 0.15 0.13 -0.04 1.64 1.96 3h8pA1 LEU 260 HG 0.20 0.01 -0.26 -0.04 1.64 1.56 3h8pA1 LEU 260 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.01 3h8pA1 LEU 260 HD23 0.42 -0.02 -0.04 -0.04 0.89 1.21 3h8pA1 ASP 261 H 0.04 0.37 -0.39 -0.55 8.40 7.88 3h8pA1 ASP 261 HA 0.36 0.05 0.48 -0.75 4.63 4.77 3h8pA1 ASP 261 HB2 0.14 0.03 0.07 -0.04 2.71 2.92 3h8pA1 ASP 261 HB3 -0.13 0.12 0.03 -0.04 2.70 2.67 3h8pA1 GLU 262 H 0.06 0.36 -0.57 -0.55 8.60 7.90 3h8pA1 GLU 262 HA 0.01 0.02 0.32 -0.75 4.29 3.89 3h8pA1 GLU 262 HB2 0.01 0.08 0.16 -0.04 2.09 2.31 3h8pA1 GLU 262 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 3h8pA1 GLU 262 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.25 3h8pA1 GLU 262 HG3 -0.02 0.00 -0.09 -0.04 2.34 2.19 3h8pA1 LEU 263 H 0.05 0.22 -0.25 -0.55 8.37 7.85 3h8pA1 LEU 263 HA -0.07 0.27 0.56 -0.75 4.35 4.35 3h8pA1 LEU 263 HB2 -0.23 0.06 -0.02 -0.04 1.64 1.41 3h8pA1 LEU 263 HB3 -0.20 -0.11 0.06 -0.04 1.64 1.36 3h8pA1 LEU 263 HG -0.03 0.02 -0.07 -0.04 1.64 1.52 3h8pA1 LEU 263 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 3h8pA1 LEU 263 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.70 3h8pA1 PHE 264 H 0.23 0.44 -0.56 -0.55 8.34 7.90 3h8pA1 PHE 264 HA 0.22 0.14 0.73 -0.75 4.62 4.96 3h8pA1 PHE 264 HB2 0.11 0.13 0.06 -0.04 3.15 3.40 3h8pA1 PHE 264 HB3 0.08 -0.03 0.03 -0.04 3.06 3.09 3h8pA1 PHE 264 HD2 0.01 0.04 -0.02 -0.04 7.28 7.27 3h8pA1 PHE 264 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 3h8pA1 PHE 264 HZ 0.10 0.03 -0.03 -0.04 7.32 7.37