============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 3 1.040 25.354 -4.731 43.074 -99.200 -91.000 TRP6 3 1.020 24.419 -6.058 44.775 -99.200 -91.000 TRP 4 1.040 25.529 -4.614 37.628 -99.200 -91.000 TRP6 4 1.020 23.268 -5.199 37.947 -99.200 -91.000 HIS 6 0.900 24.421 -11.835 36.940 -99.200 -91.000 PHE 22 1.000 29.240 3.065 3.066 -99.200 -91.000 TYR 38 0.840 14.311 9.663 0.322 -99.200 -91.000 TYR 46 0.840 13.953 15.762 1.346 -99.200 -91.000 TYR 67 0.840 5.746 16.783 33.168 -99.200 -91.000 PHE 76 1.000 0.906 12.921 16.531 -99.200 -91.000 PHE 92 1.000 -11.831 11.668 11.989 -99.200 -91.000 TYR 97 0.840 -10.878 8.287 16.357 -99.200 -91.000 PHE 115 1.000 -5.896 -2.195 25.177 -99.200 -91.000 PHE 119 1.000 -7.042 -3.854 30.051 -99.200 -91.000 PHE 120 1.000 -7.545 -10.678 21.558 -99.200 -91.000 PHE 122 1.000 -11.795 -12.340 23.455 -99.200 -91.000 TYR 127 0.840 -0.981 -17.644 14.271 -99.200 -91.000 TRP 133 1.040 11.243 -3.497 11.745 -99.200 -91.000 TRP6 133 1.020 10.267 -2.566 13.681 -99.200 -91.000 HIS 136 0.900 6.702 -6.205 13.104 -99.200 -91.000 PHE 140 1.000 3.425 -7.738 18.574 -99.200 -91.000 TYR 150 0.840 0.812 -13.975 8.215 -99.200 -91.000 TYR 152 0.840 3.705 -11.032 3.107 -99.200 -91.000 TYR 153 0.840 10.585 -13.346 -0.444 -99.200 -91.000 PHE 162 1.000 -3.968 -14.702 -1.959 -99.200 -91.000 HIS 181 0.900 5.196 -5.887 7.774 -99.200 -91.000 HIS 185 0.900 6.807 -8.169 4.538 -99.200 -91.000 TRP 197 1.040 -3.819 -5.583 0.795 -99.200 -91.000 TRP6 197 1.020 -3.127 -6.178 2.966 -99.200 -91.000 TYR 212 0.840 -0.638 -4.248 16.808 -99.200 -91.000 PHE 213 1.000 -4.208 -3.837 8.359 -99.200 -91.000 TYR 217 0.840 8.240 1.895 5.513 -99.200 -91.000 PHE 220 1.000 9.730 6.335 2.164 -99.200 -91.000 TRP 230 1.040 -8.433 0.155 -1.226 -99.200 -91.000 TRP6 230 1.020 -8.520 -2.199 -1.215 -99.200 -91.000 HIS 234 0.900 -11.796 -4.330 1.440 -99.200 -91.000 PHE 235 1.000 -7.882 -6.738 6.400 -99.200 -91.000 TYR 248 0.840 2.526 10.772 11.673 -99.200 -91.000 TYR 255 0.840 13.913 8.682 8.913 -99.200 -91.000 PHE 262 1.000 -2.512 0.406 20.112 -99.200 -91.000 TYR 287 0.840 5.695 6.720 27.019 -99.200 -91.000 TRP 311 1.040 3.874 15.051 4.560 -99.200 -91.000 TRP6 311 1.020 1.862 13.900 5.000 -99.200 -91.000 HIS 340 0.900 19.926 -14.714 -14.179 -99.200 -91.000 TRP 342 1.040 17.601 -9.136 -13.063 -99.200 -91.000 TRP6 342 1.020 18.505 -9.968 -11.054 -99.200 -91.000 HIS 344 0.900 12.984 -10.175 -8.543 -99.200 -91.000 PHE 352 1.000 14.102 -1.354 4.271 -99.200 -91.000 PHE 354 1.000 14.223 -10.526 1.720 -99.200 -91.000 PHE 369 1.000 31.658 -6.084 -9.091 -99.200 -91.000 TYR 372 0.840 30.850 -2.497 1.984 -99.200 -91.000 TYR 391 0.840 30.028 0.061 -8.986 -99.200 -91.000 HIS 394 0.900 29.845 -3.893 -14.634 -99.200 -91.000 HIS 397 0.900 25.364 -9.361 -16.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8aatA1 SER 3 HA -0.45 0.01 0.13 -0.75 4.49 3.43 8aatA1 SER 3 HB2 -0.61 0.02 0.05 -0.04 3.95 3.37 8aatA1 SER 3 HB3 -1.69 -0.04 0.01 -0.04 3.93 2.17 8aatA1 SER 4 H -0.31 0.23 0.10 -0.55 8.46 7.93 8aatA1 SER 4 HA -0.13 -0.05 0.35 -0.75 4.49 3.90 8aatA1 SER 4 HB2 -0.09 -0.07 0.18 -0.04 3.95 3.93 8aatA1 SER 4 HB3 -0.13 0.01 0.02 -0.04 3.93 3.78 8aatA1 TRP 5 H -0.45 0.11 -0.07 -0.55 7.97 7.01 8aatA1 TRP 5 HA -0.45 0.18 0.40 -0.75 4.62 4.00 8aatA1 TRP 5 HB2 -2.02 -0.05 0.00 -0.04 3.23 1.12 8aatA1 TRP 5 HB3 -1.96 0.04 -0.02 -0.04 3.23 1.24 8aatA1 TRP 5 HD1 -0.18 -0.02 -0.00 -0.04 7.22 6.98 8aatA1 TRP 5 HE1 -0.07 0.01 -0.00 -0.04 10.20 10.09 8aatA1 TRP 5 HE3 -0.34 0.00 0.01 -0.04 7.59 7.22 8aatA1 TRP 5 HZ2 -0.07 -0.01 -0.00 -0.04 7.44 7.31 8aatA1 TRP 5 HZ3 -0.13 -0.00 -0.01 -0.04 7.13 6.94 8aatA1 TRP 5 HH2 -0.08 -0.01 -0.01 -0.04 7.19 7.05 8aatA1 TRP 6 H -0.10 0.01 -0.15 -0.55 7.97 7.19 8aatA1 TRP 6 HA 0.05 0.25 0.88 -0.75 4.62 5.05 8aatA1 TRP 6 HB2 0.06 0.03 -0.01 -0.04 3.23 3.27 8aatA1 TRP 6 HB3 -0.01 0.05 0.13 -0.04 3.23 3.36 8aatA1 TRP 6 HD1 0.13 0.01 -0.01 -0.04 7.22 7.31 8aatA1 TRP 6 HE1 0.17 0.03 -0.03 -0.04 10.20 10.33 8aatA1 TRP 6 HE3 0.05 0.01 -0.03 -0.04 7.59 7.58 8aatA1 TRP 6 HZ2 -0.10 0.01 -0.03 -0.04 7.44 7.27 8aatA1 TRP 6 HZ3 0.07 0.02 -0.02 -0.04 7.13 7.15 8aatA1 TRP 6 HH2 -0.09 0.02 -0.03 -0.04 7.19 7.05 8aatA1 SER 7 H 0.16 0.25 -0.27 -0.55 8.46 8.05 8aatA1 SER 7 HA 0.11 0.10 0.39 -0.75 4.49 4.34 8aatA1 SER 7 HB2 0.06 0.03 0.07 -0.04 3.95 4.07 8aatA1 SER 7 HB3 0.05 -0.05 0.09 -0.04 3.93 3.97 8aatA1 HIS 8 H 0.46 0.06 -0.46 -0.55 8.41 7.92 8aatA1 HIS 8 HA 0.06 0.17 0.58 -0.75 4.63 4.70 8aatA1 HIS 8 HB2 0.06 -0.00 0.09 -0.04 3.26 3.37 8aatA1 HIS 8 HB3 0.05 -0.01 -0.01 -0.04 3.20 3.19 8aatA1 HIS 8 HD2 0.10 -0.02 -0.10 -0.04 6.97 6.90 8aatA1 HIS 8 HE1 0.16 0.48 0.19 -0.04 7.75 8.54 8aatA1 VAL 9 H -0.12 0.42 -0.37 -0.55 8.24 7.62 8aatA1 VAL 9 HA -0.12 0.02 0.54 -0.75 4.13 3.82 8aatA1 VAL 9 HB 0.00 0.10 0.14 -0.04 2.12 2.33 8aatA1 VAL 9 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.73 8aatA1 VAL 9 HG23 -0.09 -0.04 0.02 -0.04 0.95 0.80 8aatA1 GLU 10 H -0.01 0.12 0.18 -0.55 8.60 8.34 8aatA1 GLU 10 HA 0.01 0.10 0.57 -0.75 4.29 4.21 8aatA1 GLU 10 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 8aatA1 GLU 10 HB3 0.01 0.11 -0.04 -0.04 1.99 2.02 8aatA1 GLU 10 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 8aatA1 GLU 10 HG3 0.03 0.09 -0.11 -0.04 2.34 2.31 8aatA1 MET 11 H 0.00 0.10 0.13 -0.55 8.47 8.15 8aatA1 MET 11 HA -0.01 -0.00 0.46 -0.75 4.52 4.21 8aatA1 MET 11 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.22 8aatA1 MET 11 HB3 -0.00 -0.03 0.12 -0.04 2.03 2.08 8aatA1 MET 11 HG2 -0.00 -0.05 -0.02 -0.04 2.63 2.51 8aatA1 MET 11 HG3 -0.01 0.32 -0.10 -0.04 2.56 2.73 8aatA1 MET 11 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.06 8aatA1 GLY 12 H -0.02 0.04 0.17 -0.55 8.43 8.07 8aatA1 GLY 12 HA2 -0.01 0.10 0.45 -0.51 4.01 4.03 8aatA1 GLY 12 HA3 -0.02 0.00 0.31 -0.51 4.01 3.79 8aatA1 PRO 13 HA -0.01 0.11 0.47 -0.51 4.44 4.51 8aatA1 PRO 13 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 8aatA1 PRO 13 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 8aatA1 PRO 13 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 8aatA1 PRO 13 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 8aatA1 PRO 13 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 8aatA1 PRO 13 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 8aatA1 PRO 14 HA -0.01 0.07 0.50 -0.51 4.44 4.49 8aatA1 PRO 14 HB2 0.00 -0.01 -0.13 -0.04 2.28 2.10 8aatA1 PRO 14 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 8aatA1 PRO 14 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 8aatA1 PRO 14 HG3 -0.00 0.09 0.05 -0.04 2.03 2.13 8aatA1 PRO 14 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 8aatA1 PRO 14 HD3 -0.00 0.17 0.23 -0.04 3.65 4.00 8aatA1 ASP 15 H -0.01 0.14 0.14 -0.55 8.40 8.12 8aatA1 ASP 15 HA -0.02 0.21 0.69 -0.75 4.63 4.75 8aatA1 ASP 15 HB2 -0.02 0.14 0.09 -0.04 2.71 2.88 8aatA1 ASP 15 HB3 -0.01 -0.06 0.15 -0.04 2.70 2.75 8aatA1 PRO 16 HA 0.01 0.16 0.45 -0.51 4.44 4.55 8aatA1 PRO 16 HB2 0.01 -0.03 0.05 -0.04 2.28 2.26 8aatA1 PRO 16 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 8aatA1 PRO 16 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 8aatA1 PRO 16 HG3 -0.00 0.16 0.10 -0.04 2.03 2.25 8aatA1 PRO 16 HD2 -0.01 0.00 0.25 -0.04 3.68 3.88 8aatA1 PRO 16 HD3 -0.01 0.41 0.37 -0.04 3.65 4.38 8aatA1 ILE 17 H 0.01 0.19 -0.04 -0.55 8.25 7.86 8aatA1 ILE 17 HA 0.03 0.08 0.39 -0.75 4.18 3.93 8aatA1 ILE 17 HB 0.01 0.00 0.04 -0.04 1.89 1.91 8aatA1 ILE 17 HG12 0.02 -0.03 0.03 -0.04 1.49 1.46 8aatA1 ILE 17 HG13 0.00 -0.01 0.07 -0.04 1.21 1.24 8aatA1 ILE 17 HG23 0.04 0.02 -0.05 -0.04 0.93 0.90 8aatA1 ILE 17 HD13 0.03 0.03 0.02 -0.04 0.88 0.91 8aatA1 LEU 18 H 0.01 0.05 -0.50 -0.55 8.37 7.39 8aatA1 LEU 18 HA 0.01 0.05 0.38 -0.75 4.35 4.04 8aatA1 LEU 18 HB2 0.00 -0.12 0.07 -0.04 1.64 1.56 8aatA1 LEU 18 HB3 0.01 0.27 0.09 -0.04 1.64 1.96 8aatA1 LEU 18 HG 0.01 0.04 -0.03 -0.04 1.64 1.62 8aatA1 LEU 18 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 8aatA1 LEU 18 HD23 -0.00 0.00 0.03 -0.04 0.89 0.87 8aatA1 GLY 19 H 0.02 0.26 -0.33 -0.55 8.43 7.84 8aatA1 GLY 19 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 8aatA1 GLY 19 HA3 0.03 0.09 0.31 -0.51 4.01 3.92 8aatA1 VAL 20 H 0.04 0.38 -0.17 -0.55 8.24 7.95 8aatA1 VAL 20 HA 0.12 0.06 0.40 -0.75 4.13 3.95 8aatA1 VAL 20 HB 0.06 0.10 0.09 -0.04 2.12 2.33 8aatA1 VAL 20 HG13 0.15 -0.03 -0.27 -0.04 0.97 0.77 8aatA1 VAL 20 HG23 0.08 0.03 -0.09 -0.04 0.95 0.93 8aatA1 THR 21 H 0.03 0.47 -0.17 -0.55 8.28 8.07 8aatA1 THR 21 HA 0.03 0.03 0.42 -0.75 4.39 4.11 8aatA1 THR 21 HB 0.02 0.04 0.10 -0.04 4.32 4.43 8aatA1 THR 21 HG23 0.05 0.01 -0.13 -0.04 1.22 1.10 8aatA1 GLU 22 H 0.02 0.50 -0.20 -0.55 8.60 8.37 8aatA1 GLU 22 HA 0.00 0.05 0.42 -0.75 4.29 4.01 8aatA1 GLU 22 HB2 0.01 0.16 0.18 -0.04 2.09 2.40 8aatA1 GLU 22 HB3 -0.00 -0.01 -0.06 -0.04 1.99 1.88 8aatA1 GLU 22 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 8aatA1 GLU 22 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.27 8aatA1 ALA 23 H -0.02 0.47 -0.11 -0.55 8.40 8.20 8aatA1 ALA 23 HA -0.05 0.05 0.43 -0.75 4.34 4.02 8aatA1 ALA 23 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 8aatA1 PHE 24 H -0.21 0.38 -0.28 -0.55 8.34 7.68 8aatA1 PHE 24 HA -1.26 0.03 0.32 -0.75 4.62 2.96 8aatA1 PHE 24 HB2 -0.55 -0.06 0.08 -0.04 3.15 2.58 8aatA1 PHE 24 HB3 -0.25 0.09 0.17 -0.04 3.06 3.03 8aatA1 PHE 24 HD2 -0.01 0.05 -0.14 -0.04 7.28 7.14 8aatA1 PHE 24 HE2 0.03 0.01 -0.28 -0.04 7.38 7.10 8aatA1 PHE 24 HZ 0.01 0.05 -0.10 -0.04 7.32 7.23 8aatA1 LYS 25 H -0.05 0.36 -0.30 -0.55 8.42 7.88 8aatA1 LYS 25 HA -0.33 0.02 0.34 -0.75 4.32 3.60 8aatA1 LYS 25 HB2 -0.02 0.05 0.20 -0.04 1.87 2.06 8aatA1 LYS 25 HB3 -0.06 -0.03 -0.06 -0.04 1.79 1.60 8aatA1 LYS 25 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 8aatA1 LYS 25 HG3 0.13 -0.00 0.03 -0.04 1.46 1.58 8aatA1 LYS 25 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.59 8aatA1 LYS 25 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 8aatA1 LYS 25 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.97 8aatA1 LYS 25 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 8aatA1 ARG 26 H -0.15 0.26 -0.38 -0.55 8.46 7.63 8aatA1 ARG 26 HA -0.09 0.02 0.48 -0.75 4.34 4.00 8aatA1 ARG 26 HB2 -0.06 0.08 0.14 -0.04 1.90 2.02 8aatA1 ARG 26 HB3 -0.04 -0.09 0.02 -0.04 1.80 1.65 8aatA1 ARG 26 HG2 -0.04 -0.04 0.00 -0.04 1.67 1.55 8aatA1 ARG 26 HG3 -0.04 0.19 0.03 -0.04 1.67 1.81 8aatA1 ARG 26 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.12 8aatA1 ARG 26 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 8aatA1 ASP 27 H -0.23 0.35 -0.25 -0.55 8.40 7.72 8aatA1 ASP 27 HA -0.03 -0.11 0.52 -0.75 4.63 4.26 8aatA1 ASP 27 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 8aatA1 ASP 27 HB3 -0.15 0.17 0.14 -0.04 2.70 2.82 8aatA1 THR 28 H -0.02 0.04 0.21 -0.55 8.28 7.95 8aatA1 THR 28 HA -0.07 0.32 0.88 -0.75 4.39 4.77 8aatA1 THR 28 HB -0.03 -0.05 0.10 -0.04 4.32 4.30 8aatA1 THR 28 HG23 -0.04 0.04 -0.00 -0.04 1.22 1.18 8aatA1 ASN 29 H -0.00 0.04 0.01 -0.55 8.53 8.03 8aatA1 ASN 29 HA -0.01 0.01 0.53 -0.75 4.76 4.53 8aatA1 ASN 29 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 8aatA1 ASN 29 HB3 0.05 0.05 0.15 -0.04 2.79 2.99 8aatA1 ASN 29 HD21 0.05 0.08 -0.10 -0.04 7.03 7.01 8aatA1 ASN 29 HD22 0.04 0.04 -0.09 -0.04 7.74 7.69 8aatA1 SER 30 H -0.02 0.14 0.24 -0.55 8.46 8.28 8aatA1 SER 30 HA -0.02 0.17 0.39 -0.75 4.49 4.28 8aatA1 SER 30 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 8aatA1 SER 30 HB3 -0.02 0.04 0.17 -0.04 3.93 4.07 8aatA1 LYS 31 H -0.02 -0.06 -0.61 -0.55 8.42 7.17 8aatA1 LYS 31 HA -0.10 0.15 0.68 -0.75 4.32 4.29 8aatA1 LYS 31 HB2 -0.12 -0.12 0.01 -0.04 1.87 1.60 8aatA1 LYS 31 HB3 -0.20 0.12 -0.07 -0.04 1.79 1.61 8aatA1 LYS 31 HG2 -0.96 0.01 0.07 -0.04 1.46 0.54 8aatA1 LYS 31 HG3 -0.28 0.01 0.03 -0.04 1.46 1.17 8aatA1 LYS 31 HD2 -0.18 -0.05 -0.01 -0.04 1.69 1.41 8aatA1 LYS 31 HD3 -0.29 0.03 0.00 -0.04 1.68 1.38 8aatA1 LYS 31 HE2 -0.56 0.00 0.02 -0.04 2.99 2.41 8aatA1 LYS 31 HE3 -0.35 0.00 0.03 -0.04 2.99 2.63 8aatA1 LYS 32 H 0.07 0.32 -0.22 -0.55 8.42 8.03 8aatA1 LYS 32 HA 0.27 0.31 0.51 -0.75 4.32 4.66 8aatA1 LYS 32 HB2 0.43 -0.04 0.09 -0.04 1.87 2.31 8aatA1 LYS 32 HB3 0.17 -0.10 0.15 -0.04 1.79 1.96 8aatA1 LYS 32 HG2 0.01 0.14 0.02 -0.04 1.46 1.59 8aatA1 LYS 32 HG3 0.20 -0.11 -0.19 -0.04 1.46 1.32 8aatA1 LYS 32 HD2 -0.79 -0.02 -0.00 -0.04 1.69 0.84 8aatA1 LYS 32 HD3 -0.24 -0.01 -0.11 -0.04 1.68 1.28 8aatA1 LYS 32 HE2 -0.25 -0.08 -0.08 -0.04 2.99 2.55 8aatA1 LYS 32 HE3 -0.96 -0.17 -0.10 -0.04 2.99 1.73 8aatA1 MET 33 H 0.39 0.62 0.50 -0.55 8.47 9.43 8aatA1 MET 33 HA 0.20 0.18 0.86 -0.75 4.52 5.00 8aatA1 MET 33 HB2 0.16 -0.10 0.13 -0.04 2.15 2.31 8aatA1 MET 33 HB3 0.09 -0.04 -0.06 -0.04 2.03 1.97 8aatA1 MET 33 HG2 0.15 0.04 -0.02 -0.04 2.63 2.76 8aatA1 MET 33 HG3 0.26 0.28 -0.28 -0.04 2.56 2.78 8aatA1 MET 33 HE3 0.04 0.00 -0.10 -0.04 2.10 2.00 8aatA1 ASN 34 H -0.13 0.29 0.12 -0.55 8.53 8.26 8aatA1 ASN 34 HA -0.21 0.15 0.97 -0.75 4.76 4.91 8aatA1 ASN 34 HB2 -2.48 0.12 0.01 -0.04 2.88 0.49 8aatA1 ASN 34 HB3 -0.67 0.05 0.20 -0.04 2.79 2.32 8aatA1 ASN 34 HD21 -0.20 -0.06 -0.10 -0.04 7.03 6.63 8aatA1 ASN 34 HD22 -0.45 0.11 -0.02 -0.04 7.74 7.34 8aatA1 LEU 35 H 0.02 0.89 0.27 -0.55 8.37 9.00 8aatA1 LEU 35 HA -0.01 0.18 0.86 -0.75 4.35 4.62 8aatA1 LEU 35 HB2 0.02 0.12 0.03 -0.04 1.64 1.78 8aatA1 LEU 35 HB3 0.02 -0.14 0.22 -0.04 1.64 1.70 8aatA1 LEU 35 HG 0.02 -0.03 -0.30 -0.04 1.64 1.28 8aatA1 LEU 35 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 8aatA1 LEU 35 HD23 -0.02 0.06 -0.25 -0.04 0.89 0.65 8aatA1 GLY 36 H -0.04 0.10 -0.26 -0.55 8.43 7.69 8aatA1 GLY 36 HA2 0.08 0.12 0.69 -0.51 4.01 4.40 8aatA1 GLY 36 HA3 0.04 -0.00 0.20 -0.51 4.01 3.73 8aatA1 VAL 37 H -0.02 0.12 -0.20 -0.55 8.24 7.59 8aatA1 VAL 37 HA 0.01 -0.04 0.48 -0.75 4.13 3.82 8aatA1 VAL 37 HB -0.11 0.01 0.04 -0.04 2.12 2.02 8aatA1 VAL 37 HG13 -0.06 0.04 -0.01 -0.04 0.97 0.90 8aatA1 VAL 37 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.80 8aatA1 GLY 38 H 0.06 0.12 0.15 -0.55 8.43 8.21 8aatA1 GLY 38 HA2 0.38 0.15 0.55 -0.51 4.01 4.58 8aatA1 GLY 38 HA3 0.19 -0.02 0.32 -0.51 4.01 3.99 8aatA1 ALA 39 H 0.01 0.22 -0.15 -0.55 8.40 7.93 8aatA1 ALA 39 HA 0.08 0.08 0.77 -0.75 4.34 4.52 8aatA1 ALA 39 HB3 -0.46 0.01 -0.04 -0.04 1.41 0.89 8aatA1 TYR 40 H 0.41 0.06 0.14 -0.55 8.29 8.35 8aatA1 TYR 40 HA 0.16 0.07 0.44 -0.75 4.56 4.48 8aatA1 TYR 40 HB2 0.52 -0.04 0.12 -0.04 3.06 3.62 8aatA1 TYR 40 HB3 0.39 -0.02 0.12 -0.04 2.98 3.43 8aatA1 TYR 40 HD2 0.28 -0.06 -0.11 -0.04 7.15 7.22 8aatA1 TYR 40 HE2 -0.13 -0.01 -0.07 -0.04 6.85 6.60 8aatA1 ARG 41 H -0.77 0.30 0.22 -0.55 8.46 7.66 8aatA1 ARG 41 HA -0.13 0.12 0.54 -0.75 4.34 4.12 8aatA1 ARG 41 HB2 -0.22 0.34 -0.01 -0.04 1.90 1.97 8aatA1 ARG 41 HB3 -0.14 -0.08 -0.19 -0.04 1.80 1.36 8aatA1 ARG 41 HG2 -0.09 -0.01 -0.47 -0.04 1.67 1.06 8aatA1 ARG 41 HG3 -0.09 0.03 -0.22 -0.04 1.67 1.35 8aatA1 ARG 41 HD2 -0.04 0.17 -0.49 -0.04 3.22 2.82 8aatA1 ARG 41 HD3 -0.04 -0.00 -0.33 -0.04 3.22 2.80 8aatA1 ASP 42 H -0.09 0.70 0.17 -0.55 8.40 8.64 8aatA1 ASP 42 HA -0.20 0.15 0.56 -0.75 4.63 4.39 8aatA1 ASP 42 HB2 -0.08 -0.08 0.19 -0.04 2.71 2.70 8aatA1 ASP 42 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 8aatA1 ASP 43 H -0.07 0.15 0.19 -0.55 8.40 8.13 8aatA1 ASP 43 HA -0.06 0.18 0.51 -0.75 4.63 4.50 8aatA1 ASP 43 HB2 -0.04 0.03 0.20 -0.04 2.71 2.86 8aatA1 ASP 43 HB3 -0.03 0.04 0.08 -0.04 2.70 2.75 8aatA1 ASN 44 H -0.03 -0.03 -0.39 -0.55 8.53 7.54 8aatA1 ASN 44 HA -0.01 0.22 0.74 -0.75 4.76 4.96 8aatA1 ASN 44 HB2 0.01 -0.05 0.04 -0.04 2.88 2.84 8aatA1 ASN 44 HB3 0.01 0.08 0.14 -0.04 2.79 2.97 8aatA1 ASN 44 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 8aatA1 ASN 44 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 8aatA1 GLY 45 H -0.05 0.54 -0.49 -0.55 8.43 7.88 8aatA1 GLY 45 HA2 -0.06 0.14 0.17 -0.51 4.01 3.75 8aatA1 GLY 45 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 8aatA1 LYS 46 H -0.02 -0.11 -0.21 -0.55 8.42 7.52 8aatA1 LYS 46 HA 0.02 0.30 0.93 -0.75 4.32 4.81 8aatA1 LYS 46 HB2 0.04 -0.17 -0.06 -0.04 1.87 1.64 8aatA1 LYS 46 HB3 0.06 0.12 -0.02 -0.04 1.79 1.91 8aatA1 LYS 46 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 8aatA1 LYS 46 HG3 0.02 0.17 -0.37 -0.04 1.46 1.24 8aatA1 LYS 46 HD2 0.03 -0.10 -0.07 -0.04 1.69 1.51 8aatA1 LYS 46 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 8aatA1 LYS 46 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 8aatA1 LYS 46 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 8aatA1 PRO 47 HA 0.09 0.16 0.44 -0.51 4.44 4.63 8aatA1 PRO 47 HB2 0.07 -0.01 -0.00 -0.04 2.28 2.30 8aatA1 PRO 47 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 8aatA1 PRO 47 HG2 0.02 0.04 0.07 -0.04 2.03 2.13 8aatA1 PRO 47 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 8aatA1 PRO 47 HD2 0.04 0.10 0.20 -0.04 3.68 3.97 8aatA1 PRO 47 HD3 0.02 0.25 0.26 -0.04 3.65 4.15 8aatA1 TYR 48 H 0.31 0.21 0.11 -0.55 8.29 8.37 8aatA1 TYR 48 HA 0.12 0.13 0.85 -0.75 4.56 4.90 8aatA1 TYR 48 HB2 0.20 0.06 -0.17 -0.04 3.06 3.10 8aatA1 TYR 48 HB3 0.39 -0.02 0.00 -0.04 2.98 3.31 8aatA1 TYR 48 HD2 0.15 0.02 -0.08 -0.04 7.15 7.20 8aatA1 TYR 48 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 8aatA1 VAL 49 H -0.09 0.25 0.09 -0.55 8.24 7.94 8aatA1 VAL 49 HA -0.08 0.13 0.69 -0.75 4.13 4.12 8aatA1 VAL 49 HB -0.06 -0.00 0.14 -0.04 2.12 2.16 8aatA1 VAL 49 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.87 8aatA1 VAL 49 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 8aatA1 LEU 50 H -0.19 0.24 0.10 -0.55 8.37 7.97 8aatA1 LEU 50 HA -0.47 0.10 0.42 -0.75 4.35 3.65 8aatA1 LEU 50 HB2 0.00 0.03 0.08 -0.04 1.64 1.71 8aatA1 LEU 50 HB3 0.07 -0.14 0.07 -0.04 1.64 1.60 8aatA1 LEU 50 HG 0.16 0.03 -0.04 -0.04 1.64 1.75 8aatA1 LEU 50 HD13 -0.05 0.05 -0.19 -0.04 0.93 0.71 8aatA1 LEU 50 HD23 0.32 0.04 -0.00 -0.04 0.89 1.20 8aatA1 ASN 51 H 0.01 0.20 0.20 -0.55 8.53 8.39 8aatA1 ASN 51 HA 0.00 0.14 0.44 -0.75 4.76 4.59 8aatA1 ASN 51 HB2 0.08 0.02 0.20 -0.04 2.88 3.13 8aatA1 ASN 51 HB3 0.05 0.04 -0.01 -0.04 2.79 2.83 8aatA1 ASN 51 HD21 0.03 0.06 0.02 -0.04 7.03 7.10 8aatA1 ASN 51 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 8aatA1 CYS 52 H 0.07 0.12 -0.07 -0.55 8.50 8.07 8aatA1 CYS 52 HA 0.04 0.09 0.39 -0.75 4.58 4.34 8aatA1 CYS 52 HB2 0.07 0.05 0.05 -0.04 2.97 3.10 8aatA1 CYS 52 HB3 0.12 0.04 0.03 -0.04 2.97 3.12 8aatA1 VAL 53 H -0.01 0.11 -0.66 -0.55 8.24 7.13 8aatA1 VAL 53 HA -0.05 0.06 0.48 -0.75 4.13 3.86 8aatA1 VAL 53 HB -0.04 0.16 0.07 -0.04 2.12 2.26 8aatA1 VAL 53 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 8aatA1 VAL 53 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.89 8aatA1 ARG 54 H -0.02 0.40 -0.09 -0.55 8.46 8.20 8aatA1 ARG 54 HA -0.02 0.03 0.36 -0.75 4.34 3.96 8aatA1 ARG 54 HB2 -0.00 0.12 0.21 -0.04 1.90 2.18 8aatA1 ARG 54 HB3 -0.00 -0.00 0.01 -0.04 1.80 1.76 8aatA1 ARG 54 HG2 -0.03 0.11 -0.01 -0.04 1.67 1.70 8aatA1 ARG 54 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 8aatA1 ARG 54 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 8aatA1 ARG 54 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 8aatA1 LYS 55 H -0.00 0.56 -0.10 -0.55 8.42 8.32 8aatA1 LYS 55 HA -0.00 0.03 0.33 -0.75 4.32 3.93 8aatA1 LYS 55 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 8aatA1 LYS 55 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.70 8aatA1 LYS 55 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 8aatA1 LYS 55 HG3 0.01 0.23 0.00 -0.04 1.46 1.67 8aatA1 LYS 55 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.57 8aatA1 LYS 55 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 8aatA1 LYS 55 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 8aatA1 LYS 55 HE3 0.03 -0.05 -0.11 -0.04 2.99 2.82 8aatA1 ALA 56 H -0.02 0.53 -0.19 -0.55 8.40 8.17 8aatA1 ALA 56 HA -0.03 0.01 0.48 -0.75 4.34 4.04 8aatA1 ALA 56 HB3 -0.05 0.01 0.16 -0.04 1.41 1.48 8aatA1 GLU 57 H -0.03 0.63 -0.18 -0.55 8.60 8.47 8aatA1 GLU 57 HA -0.03 -0.02 0.33 -0.75 4.29 3.81 8aatA1 GLU 57 HB2 -0.02 0.21 0.23 -0.04 2.09 2.46 8aatA1 GLU 57 HB3 -0.02 -0.02 -0.06 -0.04 1.99 1.85 8aatA1 GLU 57 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.24 8aatA1 GLU 57 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 8aatA1 ALA 58 H -0.01 0.56 -0.07 -0.55 8.40 8.33 8aatA1 ALA 58 HA -0.01 0.01 0.45 -0.75 4.34 4.03 8aatA1 ALA 58 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 8aatA1 MET 59 H -0.01 0.44 -0.34 -0.55 8.47 8.01 8aatA1 MET 59 HA -0.01 0.02 0.42 -0.75 4.52 4.20 8aatA1 MET 59 HB2 -0.02 0.16 0.24 -0.04 2.15 2.49 8aatA1 MET 59 HB3 -0.02 -0.03 -0.04 -0.04 2.03 1.90 8aatA1 MET 59 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.59 8aatA1 MET 59 HG3 -0.01 0.00 0.02 -0.04 2.56 2.54 8aatA1 MET 59 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.98 8aatA1 ILE 60 H -0.02 0.44 -0.12 -0.55 8.25 8.00 8aatA1 ILE 60 HA -0.02 0.02 0.42 -0.75 4.18 3.85 8aatA1 ILE 60 HB -0.03 0.16 0.15 -0.04 1.89 2.14 8aatA1 ILE 60 HG12 -0.04 -0.04 -0.03 -0.04 1.49 1.34 8aatA1 ILE 60 HG13 -0.03 0.09 0.02 -0.04 1.21 1.25 8aatA1 ILE 60 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 8aatA1 ILE 60 HD13 -0.05 -0.03 -0.19 -0.04 0.88 0.57 8aatA1 ALA 61 H -0.02 0.44 -0.19 -0.55 8.40 8.09 8aatA1 ALA 61 HA -0.01 0.02 0.42 -0.75 4.34 4.01 8aatA1 ALA 61 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 8aatA1 ALA 62 H -0.01 0.46 -0.21 -0.55 8.40 8.10 8aatA1 ALA 62 HA -0.01 0.02 0.37 -0.75 4.34 3.97 8aatA1 ALA 62 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 8aatA1 LYS 63 H -0.01 0.29 -0.38 -0.55 8.42 7.76 8aatA1 LYS 63 HA -0.01 0.09 0.55 -0.75 4.32 4.19 8aatA1 LYS 63 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 8aatA1 LYS 63 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.74 8aatA1 LYS 63 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.34 8aatA1 LYS 63 HG3 -0.01 0.41 0.09 -0.04 1.46 1.91 8aatA1 LYS 63 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 8aatA1 LYS 63 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 8aatA1 LYS 63 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 8aatA1 LYS 63 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.82 8aatA1 LYS 64 H -0.01 0.36 -0.42 -0.55 8.42 7.80 8aatA1 LYS 64 HA -0.01 0.04 0.33 -0.75 4.32 3.92 8aatA1 LYS 64 HB2 -0.01 0.11 -0.12 -0.04 1.87 1.81 8aatA1 LYS 64 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.82 8aatA1 LYS 64 HG2 -0.01 0.11 -0.16 -0.04 1.46 1.36 8aatA1 LYS 64 HG3 -0.01 -0.08 -0.02 -0.04 1.46 1.31 8aatA1 LYS 64 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.65 8aatA1 LYS 64 HD3 -0.01 0.37 0.12 -0.04 1.68 2.12 8aatA1 LYS 64 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 8aatA1 LYS 64 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 8aatA1 MET 66 H -0.02 0.16 -0.06 -0.55 8.47 8.01 8aatA1 MET 66 HA -0.01 0.05 0.50 -0.75 4.52 4.31 8aatA1 MET 66 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.11 8aatA1 MET 66 HB3 -0.02 -0.01 0.06 -0.04 2.03 2.02 8aatA1 MET 66 HG2 -0.01 0.04 -0.06 -0.04 2.63 2.55 8aatA1 MET 66 HG3 -0.02 0.10 -0.03 -0.04 2.56 2.58 8aatA1 MET 66 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 8aatA1 ASP 67 H -0.02 0.04 0.17 -0.55 8.40 8.04 8aatA1 ASP 67 HA -0.02 0.15 0.51 -0.75 4.63 4.51 8aatA1 ASP 67 HB2 -0.03 -0.07 0.17 -0.04 2.71 2.74 8aatA1 ASP 67 HB3 -0.02 0.10 0.13 -0.04 2.70 2.86 8aatA1 LYS 68 H -0.04 0.13 0.10 -0.55 8.42 8.06 8aatA1 LYS 68 HA -0.03 0.20 0.75 -0.75 4.32 4.48 8aatA1 LYS 68 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 8aatA1 LYS 68 HB3 -0.05 -0.01 0.16 -0.04 1.79 1.86 8aatA1 LYS 68 HG2 -0.03 0.02 -0.07 -0.04 1.46 1.34 8aatA1 LYS 68 HG3 -0.03 0.05 -0.36 -0.04 1.46 1.09 8aatA1 LYS 68 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 8aatA1 LYS 68 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 8aatA1 LYS 68 HE2 -0.02 0.06 -0.06 -0.04 2.99 2.93 8aatA1 LYS 68 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 8aatA1 GLU 69 H -0.04 0.01 -0.18 -0.55 8.60 7.85 8aatA1 GLU 69 HA -0.14 0.05 0.43 -0.75 4.29 3.88 8aatA1 GLU 69 HB2 -0.01 -0.00 0.02 -0.04 2.09 2.06 8aatA1 GLU 69 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 8aatA1 GLU 69 HG2 -0.04 -0.14 0.05 -0.04 2.34 2.18 8aatA1 GLU 69 HG3 -0.03 0.04 0.03 -0.04 2.34 2.35 8aatA1 TYR 70 H -0.16 0.05 0.15 -0.55 8.29 7.77 8aatA1 TYR 70 HA 0.00 0.04 0.34 -0.75 4.56 4.19 8aatA1 TYR 70 HB2 0.00 -0.08 0.03 -0.04 3.06 2.97 8aatA1 TYR 70 HB3 0.01 0.21 -0.09 -0.04 2.98 3.07 8aatA1 TYR 70 HD2 0.01 -0.00 0.03 -0.04 7.15 7.14 8aatA1 TYR 70 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 8aatA1 LEU 71 H 0.15 0.14 0.15 -0.55 8.37 8.26 8aatA1 LEU 71 HA 0.06 0.07 0.56 -0.75 4.35 4.28 8aatA1 LEU 71 HB2 0.06 0.10 0.09 -0.04 1.64 1.85 8aatA1 LEU 71 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.60 8aatA1 LEU 71 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 8aatA1 LEU 71 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 8aatA1 LEU 71 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 8aatA1 PRO 72 HA 0.02 0.09 0.44 -0.51 4.44 4.48 8aatA1 PRO 72 HB2 0.03 -0.03 0.06 -0.04 2.28 2.29 8aatA1 PRO 72 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 8aatA1 PRO 72 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 8aatA1 PRO 72 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 8aatA1 PRO 72 HD2 0.04 0.05 -0.02 -0.04 3.68 3.71 8aatA1 PRO 72 HD3 0.04 0.16 0.18 -0.04 3.65 4.00 8aatA1 ILE 73 H -0.01 0.14 0.21 -0.55 8.25 8.04 8aatA1 ILE 73 HA -0.02 0.26 0.55 -0.75 4.18 4.22 8aatA1 ILE 73 HB -0.02 -0.14 0.20 -0.04 1.89 1.88 8aatA1 ILE 73 HG12 -0.08 0.31 0.21 -0.04 1.49 1.89 8aatA1 ILE 73 HG13 -0.05 -0.11 0.19 -0.04 1.21 1.20 8aatA1 ILE 73 HG23 -0.06 0.04 -0.05 -0.04 0.93 0.82 8aatA1 ILE 73 HD13 -0.04 0.00 0.07 -0.04 0.88 0.87 8aatA1 ALA 74 H 0.02 0.02 -0.16 -0.55 8.40 7.73 8aatA1 ALA 74 HA 0.06 0.14 0.48 -0.75 4.34 4.27 8aatA1 ALA 74 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 8aatA1 GLY 75 H 0.06 0.44 -0.60 -0.55 8.43 7.77 8aatA1 GLY 75 HA2 0.06 0.14 0.23 -0.51 4.01 3.93 8aatA1 GLY 75 HA3 0.10 0.02 0.66 -0.51 4.01 4.28 8aatA1 LEU 76 H 0.06 0.15 0.11 -0.55 8.37 8.15 8aatA1 LEU 76 HA 0.05 0.09 0.58 -0.75 4.35 4.32 8aatA1 LEU 76 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 8aatA1 LEU 76 HB3 0.06 -0.05 0.17 -0.04 1.64 1.78 8aatA1 LEU 76 HG 0.07 -0.26 -0.11 -0.04 1.64 1.30 8aatA1 LEU 76 HD13 0.01 0.04 0.02 -0.04 0.93 0.96 8aatA1 LEU 76 HD23 -0.02 0.05 -0.14 -0.04 0.89 0.74 8aatA1 ALA 77 H 0.05 0.29 0.23 -0.55 8.40 8.42 8aatA1 ALA 77 HA 0.06 0.09 0.33 -0.75 4.34 4.07 8aatA1 ALA 77 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 8aatA1 ASP 78 H 0.06 0.13 -0.18 -0.55 8.40 7.85 8aatA1 ASP 78 HA 0.04 0.11 0.38 -0.75 4.63 4.41 8aatA1 ASP 78 HB2 0.05 -0.05 -0.02 -0.04 2.71 2.65 8aatA1 ASP 78 HB3 0.03 0.06 -0.08 -0.04 2.70 2.68 8aatA1 PHE 79 H 0.17 0.22 -0.36 -0.55 8.34 7.82 8aatA1 PHE 79 HA -0.08 0.07 0.52 -0.75 4.62 4.38 8aatA1 PHE 79 HB2 -0.09 0.05 0.06 -0.04 3.15 3.13 8aatA1 PHE 79 HB3 -0.04 0.18 0.16 -0.04 3.06 3.32 8aatA1 PHE 79 HD2 -0.13 0.02 -0.09 -0.04 7.28 7.03 8aatA1 PHE 79 HE2 -0.39 0.07 -0.11 -0.04 7.38 6.91 8aatA1 PHE 79 HZ -0.00 -0.11 -0.27 -0.04 7.32 6.90 8aatA1 THR 80 H 0.13 0.53 -0.03 -0.55 8.28 8.36 8aatA1 THR 80 HA -0.24 0.02 0.28 -0.75 4.39 3.69 8aatA1 THR 80 HB 0.06 0.09 -0.16 -0.04 4.32 4.26 8aatA1 THR 80 HG23 0.18 0.03 -0.17 -0.04 1.22 1.23 8aatA1 ARG 81 H 0.03 0.56 -0.22 -0.55 8.46 8.27 8aatA1 ARG 81 HA 0.18 0.06 0.34 -0.75 4.34 4.16 8aatA1 ARG 81 HB2 0.08 0.09 0.09 -0.04 1.90 2.12 8aatA1 ARG 81 HB3 0.07 0.02 0.06 -0.04 1.80 1.91 8aatA1 ARG 81 HG2 0.29 -0.06 -0.13 -0.04 1.67 1.73 8aatA1 ARG 81 HG3 0.14 0.03 -0.02 -0.04 1.67 1.77 8aatA1 ARG 81 HD2 0.10 0.02 -0.05 -0.04 3.22 3.24 8aatA1 ARG 81 HD3 0.07 -0.01 -0.05 -0.04 3.22 3.20 8aatA1 ALA 82 H -0.04 0.39 -0.29 -0.55 8.40 7.91 8aatA1 ALA 82 HA -0.06 0.04 0.34 -0.75 4.34 3.90 8aatA1 ALA 82 HB3 -0.09 0.04 0.05 -0.04 1.41 1.37 8aatA1 SER 83 H -0.27 0.42 -0.56 -0.55 8.46 7.51 8aatA1 SER 83 HA -0.08 -0.03 0.36 -0.75 4.49 3.98 8aatA1 SER 83 HB2 -0.86 0.18 -0.02 -0.04 3.95 3.22 8aatA1 SER 83 HB3 -0.34 0.14 0.02 -0.04 3.93 3.70 8aatA1 ALA 84 H -0.09 0.52 -0.20 -0.55 8.40 8.08 8aatA1 ALA 84 HA -0.17 -0.00 0.29 -0.75 4.34 3.71 8aatA1 ALA 84 HB3 -0.25 0.04 -0.03 -0.04 1.41 1.13 8aatA1 GLU 85 H -0.16 0.57 -0.22 -0.55 8.60 8.24 8aatA1 GLU 85 HA -0.98 0.05 0.18 -0.75 4.29 2.78 8aatA1 GLU 85 HB2 -0.64 0.09 0.00 -0.04 2.09 1.50 8aatA1 GLU 85 HB3 -0.27 0.10 -0.01 -0.04 1.99 1.77 8aatA1 GLU 85 HG2 -0.39 -0.11 -0.23 -0.04 2.34 1.56 8aatA1 GLU 85 HG3 -0.97 0.03 -0.10 -0.04 2.34 1.26 8aatA1 LEU 86 H -0.16 0.46 -0.48 -0.55 8.37 7.64 8aatA1 LEU 86 HA -0.06 -0.03 0.32 -0.75 4.35 3.83 8aatA1 LEU 86 HB2 0.00 0.08 0.05 -0.04 1.64 1.74 8aatA1 LEU 86 HB3 -0.02 0.16 0.10 -0.04 1.64 1.83 8aatA1 LEU 86 HG 0.04 -0.01 -0.28 -0.04 1.64 1.35 8aatA1 LEU 86 HD13 0.24 -0.02 -0.03 -0.04 0.93 1.08 8aatA1 LEU 86 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.91 8aatA1 ALA 87 H -0.14 0.41 -0.27 -0.55 8.40 7.85 8aatA1 ALA 87 HA -0.11 0.01 0.49 -0.75 4.34 3.97 8aatA1 ALA 87 HB3 -0.14 -0.01 -0.02 -0.04 1.41 1.20 8aatA1 LEU 88 H -0.21 0.80 -0.01 -0.55 8.37 8.41 8aatA1 LEU 88 HA -0.16 0.07 0.59 -0.75 4.35 4.09 8aatA1 LEU 88 HB2 -0.22 0.10 -0.08 -0.04 1.64 1.41 8aatA1 LEU 88 HB3 -0.11 -0.15 -0.06 -0.04 1.64 1.28 8aatA1 LEU 88 HG -0.20 0.03 -0.08 -0.04 1.64 1.35 8aatA1 LEU 88 HD13 -0.21 -0.04 -0.25 -0.04 0.93 0.39 8aatA1 LEU 88 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 8aatA1 GLY 89 H -0.24 0.49 -0.25 -0.55 8.43 7.88 8aatA1 GLY 89 HA2 -0.15 0.02 0.30 -0.51 4.01 3.67 8aatA1 GLY 89 HA3 -0.12 0.11 0.59 -0.51 4.01 4.09 8aatA1 GLU 90 H -0.16 0.14 0.10 -0.55 8.60 8.14 8aatA1 GLU 90 HA -0.40 0.08 0.34 -0.75 4.29 3.56 8aatA1 GLU 90 HB2 -0.08 -0.05 0.13 -0.04 2.09 2.05 8aatA1 GLU 90 HB3 -0.04 0.06 -0.08 -0.04 1.99 1.89 8aatA1 GLU 90 HG2 -0.17 0.02 0.03 -0.04 2.34 2.17 8aatA1 GLU 90 HG3 -0.10 -0.00 0.02 -0.04 2.34 2.21 8aatA1 ASN 91 H -0.05 0.03 -0.21 -0.55 8.53 7.76 8aatA1 ASN 91 HA 0.04 0.25 0.71 -0.75 4.76 5.01 8aatA1 ASN 91 HB2 -0.01 -0.03 0.03 -0.04 2.88 2.84 8aatA1 ASN 91 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 8aatA1 ASN 91 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 8aatA1 ASN 91 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.64 8aatA1 SER 92 H -0.03 0.43 -0.59 -0.55 8.46 7.73 8aatA1 SER 92 HA -0.02 0.05 0.37 -0.75 4.49 4.13 8aatA1 SER 92 HB2 -0.07 0.50 -0.03 -0.04 3.95 4.31 8aatA1 SER 92 HB3 0.03 -0.01 -0.07 -0.04 3.93 3.83 8aatA1 GLU 93 H -0.00 0.20 0.18 -0.55 8.60 8.43 8aatA1 GLU 93 HA 0.02 0.12 0.43 -0.75 4.29 4.11 8aatA1 GLU 93 HB2 -0.00 0.06 0.13 -0.04 2.09 2.24 8aatA1 GLU 93 HB3 -0.01 0.00 0.13 -0.04 1.99 2.08 8aatA1 GLU 93 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 8aatA1 GLU 93 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 8aatA1 ALA 94 H 0.01 0.10 -0.14 -0.55 8.40 7.83 8aatA1 ALA 94 HA 0.04 0.13 0.27 -0.75 4.34 4.02 8aatA1 ALA 94 HB3 0.01 0.03 -0.06 -0.04 1.41 1.36 8aatA1 PHE 95 H 0.13 0.06 -0.51 -0.55 8.34 7.47 8aatA1 PHE 95 HA -0.10 0.03 0.36 -0.75 4.62 4.16 8aatA1 PHE 95 HB2 -0.21 -0.06 -0.12 -0.04 3.15 2.72 8aatA1 PHE 95 HB3 -0.08 0.18 -0.02 -0.04 3.06 3.10 8aatA1 PHE 95 HD2 -0.31 0.06 -0.18 -0.04 7.28 6.82 8aatA1 PHE 95 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.24 8aatA1 PHE 95 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 8aatA1 LYS 96 H 0.15 0.61 -0.09 -0.55 8.42 8.54 8aatA1 LYS 96 HA -0.07 0.04 0.34 -0.75 4.32 3.88 8aatA1 LYS 96 HB2 0.05 0.06 0.08 -0.04 1.87 2.03 8aatA1 LYS 96 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 8aatA1 LYS 96 HG2 0.09 -0.06 0.03 -0.04 1.46 1.48 8aatA1 LYS 96 HG3 0.23 0.10 0.05 -0.04 1.46 1.79 8aatA1 LYS 96 HD2 0.07 0.03 -0.14 -0.04 1.69 1.61 8aatA1 LYS 96 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.59 8aatA1 LYS 96 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 8aatA1 LYS 96 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 8aatA1 SER 97 H 0.01 0.49 -0.27 -0.55 8.46 8.14 8aatA1 SER 97 HA -0.03 0.06 0.51 -0.75 4.49 4.28 8aatA1 SER 97 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.92 8aatA1 SER 97 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 8aatA1 GLY 98 H -0.04 0.41 -0.67 -0.55 8.43 7.59 8aatA1 GLY 98 HA2 -0.06 0.07 0.31 -0.51 4.01 3.82 8aatA1 GLY 98 HA3 -0.16 -0.01 0.36 -0.51 4.01 3.69 8aatA1 ARG 99 H 0.07 0.42 -0.18 -0.55 8.46 8.22 8aatA1 ARG 99 HA -0.08 0.12 0.44 -0.75 4.34 4.07 8aatA1 ARG 99 HB2 -0.01 -0.10 -0.39 -0.04 1.90 1.35 8aatA1 ARG 99 HB3 -0.01 -0.02 -0.23 -0.04 1.80 1.50 8aatA1 ARG 99 HG2 0.06 0.02 -0.05 -0.04 1.67 1.65 8aatA1 ARG 99 HG3 0.02 0.15 -0.02 -0.04 1.67 1.78 8aatA1 ARG 99 HD2 0.00 0.18 -0.10 -0.04 3.22 3.26 8aatA1 ARG 99 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.04 8aatA1 TYR 100 H -0.30 0.21 -0.43 -0.55 8.29 7.23 8aatA1 TYR 100 HA -0.07 0.30 0.91 -0.75 4.56 4.95 8aatA1 TYR 100 HB2 -0.07 -0.01 -0.13 -0.04 3.06 2.81 8aatA1 TYR 100 HB3 -0.04 -0.03 -0.22 -0.04 2.98 2.65 8aatA1 TYR 100 HD2 -0.06 0.06 -0.30 -0.04 7.15 6.81 8aatA1 TYR 100 HE2 -0.21 0.09 -0.05 -0.04 6.85 6.63 8aatA1 VAL 101 H -0.01 0.48 0.25 -0.55 8.24 8.41 8aatA1 VAL 101 HA -0.22 0.14 0.72 -0.75 4.13 4.02 8aatA1 VAL 101 HB -0.14 0.08 -0.03 -0.04 2.12 1.99 8aatA1 VAL 101 HG13 -0.12 -0.01 -0.01 -0.04 0.97 0.79 8aatA1 VAL 101 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.70 8aatA1 THR 102 H 0.02 0.23 0.08 -0.55 8.28 8.06 8aatA1 THR 102 HA -0.00 0.37 1.04 -0.75 4.39 5.05 8aatA1 THR 102 HB 0.14 -0.03 -0.03 -0.04 4.32 4.35 8aatA1 THR 102 HG23 0.00 -0.00 -0.23 -0.04 1.22 0.94 8aatA1 VAL 103 H 0.09 0.71 0.33 -0.55 8.24 8.82 8aatA1 VAL 103 HA 0.10 0.22 0.94 -0.75 4.13 4.64 8aatA1 VAL 103 HB 0.11 0.14 0.12 -0.04 2.12 2.44 8aatA1 VAL 103 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 8aatA1 VAL 103 HG23 0.19 0.01 -0.08 -0.04 0.95 1.03 8aatA1 GLN 104 H 0.16 0.71 0.28 -0.55 8.47 9.07 8aatA1 GLN 104 HA 0.33 0.07 0.69 -0.75 4.36 4.70 8aatA1 GLN 104 HB2 0.25 -0.11 0.20 -0.04 2.15 2.44 8aatA1 GLN 104 HB3 0.13 0.08 0.02 -0.04 2.02 2.21 8aatA1 GLN 104 HG2 0.02 0.12 -0.02 -0.04 2.40 2.47 8aatA1 GLN 104 HG3 0.01 -0.02 0.18 -0.04 2.39 2.52 8aatA1 GLN 104 HE21 -0.15 0.04 -0.13 -0.04 6.97 6.69 8aatA1 GLN 104 HE22 -0.14 0.09 0.00 -0.04 7.69 7.60 8aatA1 GLY 105 H 0.18 0.46 0.15 -0.55 8.43 8.68 8aatA1 GLY 105 HA2 0.16 0.25 0.57 -0.51 4.01 4.48 8aatA1 GLY 105 HA3 0.14 -0.03 0.02 -0.51 4.01 3.63 8aatA1 ILE 106 H -0.04 0.16 -0.06 -0.55 8.25 7.76 8aatA1 ILE 106 HA -0.10 0.28 0.63 -0.75 4.18 4.22 8aatA1 ILE 106 HB -0.11 -0.13 0.21 -0.04 1.89 1.82 8aatA1 ILE 106 HG12 -0.46 -0.03 0.03 -0.04 1.49 0.98 8aatA1 ILE 106 HG13 -0.47 0.08 0.02 -0.04 1.21 0.80 8aatA1 ILE 106 HG23 -0.11 0.02 0.00 -0.04 0.93 0.79 8aatA1 ILE 106 HD13 -0.72 0.03 -0.08 -0.04 0.88 0.07 8aatA1 SER 107 H 0.00 0.51 -0.20 -0.55 8.46 8.23 8aatA1 SER 107 HA 0.04 0.08 -0.43 -0.75 4.49 3.43 8aatA1 SER 107 HB2 -0.00 0.08 -0.24 -0.04 3.95 3.75 8aatA1 SER 107 HB3 0.01 -0.03 0.14 -0.04 3.93 4.01 8aatA1 GLY 108 H -0.03 0.05 0.13 -0.55 8.43 8.04 8aatA1 GLY 108 HA2 0.02 0.21 0.21 -0.51 4.01 3.94 8aatA1 GLY 108 HA3 -0.08 -0.00 0.18 -0.51 4.01 3.59 8aatA1 THR 109 H 0.05 0.06 -0.08 -0.55 8.28 7.76 8aatA1 THR 109 HA 0.20 0.06 0.34 -0.75 4.39 4.24 8aatA1 THR 109 HB 0.10 0.08 0.06 -0.04 4.32 4.52 8aatA1 THR 109 HG23 0.11 0.03 -0.10 -0.04 1.22 1.21 8aatA1 GLY 110 H 0.03 0.54 -0.14 -0.55 8.43 8.32 8aatA1 GLY 110 HA2 0.03 0.11 0.34 -0.51 4.01 3.97 8aatA1 GLY 110 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 8aatA1 SER 111 H 0.08 0.40 -0.60 -0.55 8.46 7.79 8aatA1 SER 111 HA 0.13 0.05 0.29 -0.75 4.49 4.21 8aatA1 SER 111 HB2 0.16 0.04 -0.01 -0.04 3.95 4.09 8aatA1 SER 111 HB3 0.28 0.03 -0.33 -0.04 3.93 3.87 8aatA1 LEU 112 H 0.10 0.59 -0.18 -0.55 8.37 8.34 8aatA1 LEU 112 HA 0.23 0.01 0.35 -0.75 4.35 4.19 8aatA1 LEU 112 HB2 0.09 0.13 0.16 -0.04 1.64 1.98 8aatA1 LEU 112 HB3 -0.06 -0.01 -0.08 -0.04 1.64 1.46 8aatA1 LEU 112 HG 0.12 -0.01 -0.04 -0.04 1.64 1.66 8aatA1 LEU 112 HD13 0.26 -0.05 -0.16 -0.04 0.93 0.94 8aatA1 LEU 112 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 8aatA1 ARG 113 H -0.01 0.55 -0.13 -0.55 8.46 8.32 8aatA1 ARG 113 HA -0.14 0.06 0.39 -0.75 4.34 3.89 8aatA1 ARG 113 HB2 -0.04 -0.04 0.04 -0.04 1.90 1.81 8aatA1 ARG 113 HB3 0.00 0.05 0.10 -0.04 1.80 1.90 8aatA1 ARG 113 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.56 8aatA1 ARG 113 HG3 -0.01 0.03 -0.20 -0.04 1.67 1.46 8aatA1 ARG 113 HD2 -0.10 -0.07 0.08 -0.04 3.22 3.09 8aatA1 ARG 113 HD3 -0.09 -0.04 0.02 -0.04 3.22 3.07 8aatA1 VAL 114 H -0.03 0.66 -0.08 -0.55 8.24 8.24 8aatA1 VAL 114 HA -0.03 0.07 0.33 -0.75 4.13 3.75 8aatA1 VAL 114 HB -0.12 0.04 0.09 -0.04 2.12 2.09 8aatA1 VAL 114 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.63 8aatA1 VAL 114 HG23 0.10 0.04 -0.02 -0.04 0.95 1.03 8aatA1 GLY 115 H -0.37 0.42 -0.39 -0.55 8.43 7.54 8aatA1 GLY 115 HA2 -1.06 0.00 0.33 -0.51 4.01 2.78 8aatA1 GLY 115 HA3 -0.54 0.06 0.21 -0.51 4.01 3.23 8aatA1 ALA 116 H -0.01 0.43 -0.20 -0.55 8.40 8.07 8aatA1 ALA 116 HA 0.35 0.01 0.41 -0.75 4.34 4.35 8aatA1 ALA 116 HB3 -0.18 0.03 0.04 -0.04 1.41 1.26 8aatA1 ASN 117 H 0.01 0.61 -0.11 -0.55 8.53 8.49 8aatA1 ASN 117 HA 0.04 0.14 0.49 -0.75 4.76 4.67 8aatA1 ASN 117 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 8aatA1 ASN 117 HB3 0.04 -0.02 0.01 -0.04 2.79 2.77 8aatA1 ASN 117 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 8aatA1 ASN 117 HD22 0.01 0.04 0.11 -0.04 7.74 7.85 8aatA1 PHE 118 H 0.16 0.39 -0.31 -0.55 8.34 8.02 8aatA1 PHE 118 HA 0.18 0.04 0.45 -0.75 4.62 4.54 8aatA1 PHE 118 HB2 0.03 0.02 0.05 -0.04 3.15 3.21 8aatA1 PHE 118 HB3 -0.00 0.09 0.12 -0.04 3.06 3.22 8aatA1 PHE 118 HD2 0.24 0.04 -0.13 -0.04 7.28 7.39 8aatA1 PHE 118 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 8aatA1 PHE 118 HZ -0.04 -0.04 -0.05 -0.04 7.32 7.15 8aatA1 LEU 119 H 0.21 0.47 -0.19 -0.55 8.37 8.31 8aatA1 LEU 119 HA 0.11 -0.05 0.44 -0.75 4.35 4.09 8aatA1 LEU 119 HB2 0.20 0.12 0.13 -0.04 1.64 2.05 8aatA1 LEU 119 HB3 0.12 0.02 -0.03 -0.04 1.64 1.71 8aatA1 LEU 119 HG 0.26 0.22 0.06 -0.04 1.64 2.13 8aatA1 LEU 119 HD13 0.23 -0.04 -0.11 -0.04 0.93 0.96 8aatA1 LEU 119 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 8aatA1 GLN 120 H 0.09 0.54 -0.10 -0.55 8.47 8.46 8aatA1 GLN 120 HA 0.06 0.05 0.35 -0.75 4.36 4.06 8aatA1 GLN 120 HB2 0.07 0.01 0.05 -0.04 2.15 2.23 8aatA1 GLN 120 HB3 0.01 -0.00 0.12 -0.04 2.02 2.10 8aatA1 GLN 120 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 8aatA1 GLN 120 HG3 0.02 0.23 0.15 -0.04 2.39 2.75 8aatA1 GLN 120 HE21 -0.04 -0.10 -0.04 -0.04 6.97 6.75 8aatA1 GLN 120 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 8aatA1 ARG 121 H -0.10 0.27 -0.47 -0.55 8.46 7.61 8aatA1 ARG 121 HA -0.27 0.07 0.52 -0.75 4.34 3.90 8aatA1 ARG 121 HB2 -0.22 0.11 0.11 -0.04 1.90 1.87 8aatA1 ARG 121 HB3 -0.49 0.01 0.10 -0.04 1.80 1.38 8aatA1 ARG 121 HG2 -1.32 -0.08 -0.10 -0.04 1.67 0.14 8aatA1 ARG 121 HG3 -0.75 -0.01 -0.01 -0.04 1.67 0.86 8aatA1 ARG 121 HD2 -0.24 -0.05 -0.00 -0.04 3.22 2.89 8aatA1 ARG 121 HD3 -0.18 0.06 0.00 -0.04 3.22 3.06 8aatA1 PHE 122 H -0.25 0.56 0.05 -0.55 8.34 8.15 8aatA1 PHE 122 HA -0.15 0.16 0.92 -0.75 4.62 4.80 8aatA1 PHE 122 HB2 -0.80 0.08 0.03 -0.04 3.15 2.42 8aatA1 PHE 122 HB3 -0.21 -0.10 0.08 -0.04 3.06 2.78 8aatA1 PHE 122 HD2 -0.44 0.05 0.02 -0.04 7.28 6.87 8aatA1 PHE 122 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 8aatA1 PHE 122 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 8aatA1 PHE 123 H 0.09 0.71 0.03 -0.55 8.34 8.63 8aatA1 PHE 123 HA 0.07 -0.01 0.77 -0.75 4.62 4.70 8aatA1 PHE 123 HB2 0.11 -0.11 0.10 -0.04 3.15 3.21 8aatA1 PHE 123 HB3 0.09 0.19 0.23 -0.04 3.06 3.52 8aatA1 PHE 123 HD2 0.22 0.11 0.00 -0.04 7.28 7.56 8aatA1 PHE 123 HE2 0.16 0.07 -0.04 -0.04 7.38 7.53 8aatA1 PHE 123 HZ 0.07 0.09 -0.09 -0.04 7.32 7.36 8aatA1 LYS 124 H -0.52 0.21 0.09 -0.55 8.42 7.65 8aatA1 LYS 124 HA -0.20 0.20 0.42 -0.75 4.32 3.98 8aatA1 LYS 124 HB2 -0.68 -0.04 0.09 -0.04 1.87 1.19 8aatA1 LYS 124 HB3 -0.36 -0.02 -0.01 -0.04 1.79 1.35 8aatA1 LYS 124 HG2 -0.20 0.08 -0.07 -0.04 1.46 1.22 8aatA1 LYS 124 HG3 -0.19 -0.07 -0.00 -0.04 1.46 1.15 8aatA1 LYS 124 HD2 -0.14 -0.06 -0.01 -0.04 1.69 1.44 8aatA1 LYS 124 HD3 -0.15 0.10 -0.28 -0.04 1.68 1.32 8aatA1 LYS 124 HE2 -0.16 0.22 -0.06 -0.04 2.99 2.95 8aatA1 LYS 124 HE3 -0.12 -0.12 -0.01 -0.04 2.99 2.70 8aatA1 PHE 125 H -1.16 0.02 -0.09 -0.55 8.34 6.55 8aatA1 PHE 125 HA -0.15 0.03 0.45 -0.75 4.62 4.19 8aatA1 PHE 125 HB2 -0.47 0.22 0.07 -0.04 3.15 2.93 8aatA1 PHE 125 HB3 -0.15 0.00 0.13 -0.04 3.06 2.99 8aatA1 PHE 125 HD2 -1.21 0.03 0.04 -0.04 7.28 6.10 8aatA1 PHE 125 HE2 -0.16 -0.01 0.04 -0.04 7.38 7.21 8aatA1 PHE 125 HZ -0.08 -0.03 0.04 -0.04 7.32 7.21 8aatA1 SER 126 H 0.17 0.31 -0.21 -0.55 8.46 8.17 8aatA1 SER 126 HA 0.13 0.05 0.47 -0.75 4.49 4.39 8aatA1 SER 126 HB2 0.23 0.26 -0.18 -0.04 3.95 4.22 8aatA1 SER 126 HB3 0.45 0.08 -0.02 -0.04 3.93 4.40 8aatA1 ARG 129 H 0.12 0.06 0.18 -0.55 8.46 8.27 8aatA1 ARG 129 HA 0.13 0.00 0.88 -0.75 4.34 4.60 8aatA1 ARG 129 HB2 0.06 -0.06 0.01 -0.04 1.90 1.87 8aatA1 ARG 129 HB3 0.06 -0.05 0.23 -0.04 1.80 1.99 8aatA1 ARG 129 HG2 0.05 -0.03 -0.10 -0.04 1.67 1.55 8aatA1 ARG 129 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 8aatA1 ARG 129 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 8aatA1 ARG 129 HD3 0.04 0.09 0.07 -0.04 3.22 3.39 8aatA1 ASP 130 H 0.13 0.03 0.10 -0.55 8.40 8.11 8aatA1 ASP 130 HA -0.01 0.28 0.78 -0.75 4.63 4.92 8aatA1 ASP 130 HB2 0.18 -0.01 0.13 -0.04 2.71 2.97 8aatA1 ASP 130 HB3 -0.08 0.02 -0.13 -0.04 2.70 2.47 8aatA1 VAL 133 H -0.10 0.76 0.36 -0.55 8.24 8.71 8aatA1 VAL 133 HA -0.03 0.21 0.77 -0.75 4.13 4.32 8aatA1 VAL 133 HB -0.26 0.03 0.10 -0.04 2.12 1.94 8aatA1 VAL 133 HG13 -0.88 -0.03 -0.22 -0.04 0.97 -0.20 8aatA1 VAL 133 HG23 -0.16 0.01 -0.22 -0.04 0.95 0.55 8aatA1 TYR 134 H 0.24 0.87 0.34 -0.55 8.29 9.19 8aatA1 TYR 134 HA 0.06 0.04 0.48 -0.75 4.56 4.39 8aatA1 TYR 134 HB2 0.06 0.04 0.15 -0.04 3.06 3.26 8aatA1 TYR 134 HB3 0.31 -0.04 -0.24 -0.04 2.98 2.98 8aatA1 TYR 134 HD2 0.09 0.12 -0.24 -0.04 7.15 7.08 8aatA1 TYR 134 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 8aatA1 LEU 135 H 0.05 0.61 0.26 -0.55 8.37 8.74 8aatA1 LEU 135 HA 0.08 0.14 0.83 -0.75 4.35 4.65 8aatA1 LEU 135 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 8aatA1 LEU 135 HB3 0.03 -0.02 0.05 -0.04 1.64 1.67 8aatA1 LEU 135 HG -0.06 0.15 -0.08 -0.04 1.64 1.60 8aatA1 LEU 135 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.83 8aatA1 LEU 135 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.51 8aatA1 PRO 136 HA -1.29 0.19 0.45 -0.51 4.44 3.28 8aatA1 PRO 136 HB2 -0.52 0.07 -0.10 -0.04 2.28 1.69 8aatA1 PRO 136 HB3 -0.61 0.01 0.07 -0.04 2.02 1.45 8aatA1 PRO 136 HG2 0.03 0.05 0.02 -0.04 2.03 2.08 8aatA1 PRO 136 HG3 -0.01 -0.06 0.08 -0.04 2.03 1.99 8aatA1 PRO 136 HD2 0.06 0.00 0.20 -0.04 3.68 3.90 8aatA1 PRO 136 HD3 0.11 0.37 0.23 -0.04 3.65 4.31 8aatA1 LYS 137 H -0.16 0.22 0.17 -0.55 8.42 8.10 8aatA1 LYS 137 HA -0.02 0.11 0.77 -0.75 4.32 4.43 8aatA1 LYS 137 HB2 0.03 -0.21 0.28 -0.04 1.87 1.93 8aatA1 LYS 137 HB3 0.04 0.01 0.04 -0.04 1.79 1.84 8aatA1 LYS 137 HG2 -0.05 0.08 -0.23 -0.04 1.46 1.23 8aatA1 LYS 137 HG3 -0.04 0.15 -0.30 -0.04 1.46 1.23 8aatA1 LYS 137 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 8aatA1 LYS 137 HD3 0.01 0.04 -0.12 -0.04 1.68 1.57 8aatA1 LYS 137 HE2 0.04 0.06 -0.21 -0.04 2.99 2.84 8aatA1 LYS 137 HE3 0.04 -0.10 -0.22 -0.04 2.99 2.67 8aatA1 PRO 138 HA 0.02 0.13 0.38 -0.51 4.44 4.46 8aatA1 PRO 138 HB2 0.01 0.11 0.03 -0.04 2.28 2.38 8aatA1 PRO 138 HB3 0.04 0.03 0.08 -0.04 2.02 2.14 8aatA1 PRO 138 HG2 -0.24 -0.04 -0.10 -0.04 2.03 1.61 8aatA1 PRO 138 HG3 -0.13 0.05 0.00 -0.04 2.03 1.91 8aatA1 PRO 138 HD2 -0.02 0.01 0.11 -0.04 3.68 3.74 8aatA1 PRO 138 HD3 0.02 0.12 0.39 -0.04 3.65 4.14 8aatA1 SER 139 H 0.04 0.20 0.16 -0.55 8.46 8.32 8aatA1 SER 139 HA 0.03 0.17 0.76 -0.75 4.49 4.70 8aatA1 SER 139 HB2 0.13 0.28 -0.11 -0.04 3.95 4.22 8aatA1 SER 139 HB3 0.25 0.02 -0.03 -0.04 3.93 4.13 8aatA1 TRP 140 H 0.36 0.13 0.17 -0.55 7.97 8.08 8aatA1 TRP 140 HA -0.16 0.00 0.33 -0.75 4.62 4.04 8aatA1 TRP 140 HB2 -0.20 0.08 0.14 -0.04 3.23 3.20 8aatA1 TRP 140 HB3 -0.89 -0.01 0.13 -0.04 3.23 2.41 8aatA1 TRP 140 HD1 -0.18 0.04 0.03 -0.04 7.22 7.07 8aatA1 TRP 140 HE1 -0.08 0.06 0.00 -0.04 10.20 10.14 8aatA1 TRP 140 HE3 -1.22 0.05 -0.09 -0.04 7.59 6.29 8aatA1 TRP 140 HZ2 -0.06 0.04 -0.02 -0.04 7.44 7.36 8aatA1 TRP 140 HZ3 -0.07 0.09 -0.15 -0.04 7.13 6.96 8aatA1 TRP 140 HH2 -0.07 -0.01 -0.06 -0.04 7.19 7.01 8aatA1 GLY 141 H -0.21 0.13 0.19 -0.55 8.43 7.99 8aatA1 GLY 141 HA2 -0.16 0.15 0.37 -0.51 4.01 3.87 8aatA1 GLY 141 HA3 -0.28 0.04 0.35 -0.51 4.01 3.61 8aatA1 ASN 142 H -1.47 0.04 -0.18 -0.55 8.53 6.37 8aatA1 ASN 142 HA -0.50 0.14 0.42 -0.75 4.76 4.06 8aatA1 ASN 142 HB2 -1.26 -0.03 0.06 -0.04 2.88 1.61 8aatA1 ASN 142 HB3 -2.50 -0.01 -0.05 -0.04 2.79 0.19 8aatA1 ASN 142 HD21 -0.14 0.06 -0.03 -0.04 7.03 6.88 8aatA1 ASN 142 HD22 -0.28 -0.07 -0.03 -0.04 7.74 7.32 8aatA1 HIS 143 H -0.40 0.39 -0.49 -0.55 8.41 7.36 8aatA1 HIS 143 HA 0.04 0.00 0.27 -0.75 4.63 4.19 8aatA1 HIS 143 HB2 0.11 0.17 0.00 -0.04 3.26 3.51 8aatA1 HIS 143 HB3 0.23 0.05 -0.09 -0.04 3.20 3.35 8aatA1 HIS 143 HD2 0.36 0.01 -0.08 -0.04 6.97 7.21 8aatA1 HIS 143 HE1 -0.35 -0.03 0.03 -0.04 7.75 7.35 8aatA1 THR 144 H -0.01 0.33 -0.24 -0.55 8.28 7.81 8aatA1 THR 144 HA 0.10 0.09 0.52 -0.75 4.39 4.34 8aatA1 THR 144 HB -0.03 0.10 0.15 -0.04 4.32 4.50 8aatA1 THR 144 HG23 0.00 0.00 -0.06 -0.04 1.22 1.12 8aatA1 PRO 145 HA -0.01 0.08 0.43 -0.51 4.44 4.42 8aatA1 PRO 145 HB2 -0.07 0.05 -0.04 -0.04 2.28 2.17 8aatA1 PRO 145 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 8aatA1 PRO 145 HG2 -0.16 0.04 0.05 -0.04 2.03 1.92 8aatA1 PRO 145 HG3 -0.11 0.03 0.04 -0.04 2.03 1.94 8aatA1 PRO 145 HD2 -0.13 0.06 -0.07 -0.04 3.68 3.49 8aatA1 PRO 145 HD3 -0.07 0.13 0.15 -0.04 3.65 3.81 8aatA1 ILE 146 H -0.07 0.35 -0.43 -0.55 8.25 7.55 8aatA1 ILE 146 HA -0.12 0.04 0.36 -0.75 4.18 3.70 8aatA1 ILE 146 HB -0.18 0.08 0.07 -0.04 1.89 1.82 8aatA1 ILE 146 HG12 -0.09 -0.03 -0.04 -0.04 1.49 1.28 8aatA1 ILE 146 HG13 -0.16 0.21 0.02 -0.04 1.21 1.24 8aatA1 ILE 146 HG23 -0.54 -0.01 -0.30 -0.04 0.93 0.04 8aatA1 ILE 146 HD13 0.12 -0.06 -0.16 -0.04 0.88 0.73 8aatA1 PHE 147 H 0.04 0.42 -0.13 -0.55 8.34 8.11 8aatA1 PHE 147 HA 0.02 0.05 0.43 -0.75 4.62 4.36 8aatA1 PHE 147 HB2 -0.00 0.13 0.09 -0.04 3.15 3.32 8aatA1 PHE 147 HB3 0.01 0.03 -0.08 -0.04 3.06 2.97 8aatA1 PHE 147 HD2 0.02 0.18 0.01 -0.04 7.28 7.45 8aatA1 PHE 147 HE2 -0.06 -0.04 -0.09 -0.04 7.38 7.14 8aatA1 PHE 147 HZ -0.69 -0.05 -0.12 -0.04 7.32 6.42 8aatA1 ARG 148 H 0.09 0.48 -0.08 -0.55 8.46 8.40 8aatA1 ARG 148 HA 0.06 0.27 0.47 -0.75 4.34 4.39 8aatA1 ARG 148 HB2 0.04 0.00 0.04 -0.04 1.90 1.94 8aatA1 ARG 148 HB3 0.02 -0.12 0.08 -0.04 1.80 1.74 8aatA1 ARG 148 HG2 0.01 0.04 -0.25 -0.04 1.67 1.43 8aatA1 ARG 148 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 8aatA1 ARG 148 HD2 -0.00 -0.06 -0.06 -0.04 3.22 3.06 8aatA1 ARG 148 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 8aatA1 ASP 149 H -0.00 0.69 -0.11 -0.55 8.40 8.42 8aatA1 ASP 149 HA -0.00 0.02 0.47 -0.75 4.63 4.37 8aatA1 ASP 149 HB2 -0.03 0.14 0.16 -0.04 2.71 2.94 8aatA1 ASP 149 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.63 8aatA1 ALA 150 H 0.00 0.28 -0.43 -0.55 8.40 7.71 8aatA1 ALA 150 HA 0.01 0.04 0.42 -0.75 4.34 4.05 8aatA1 ALA 150 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.35 8aatA1 GLY 151 H 0.04 0.33 -0.50 -0.55 8.43 7.75 8aatA1 GLY 151 HA2 0.03 0.00 0.26 -0.51 4.01 3.79 8aatA1 GLY 151 HA3 0.02 0.11 0.67 -0.51 4.01 4.30 8aatA1 LEU 152 H 0.10 0.37 0.07 -0.55 8.37 8.37 8aatA1 LEU 152 HA 0.07 0.15 0.78 -0.75 4.35 4.59 8aatA1 LEU 152 HB2 0.20 -0.04 -0.02 -0.04 1.64 1.73 8aatA1 LEU 152 HB3 0.10 0.09 0.06 -0.04 1.64 1.85 8aatA1 LEU 152 HG 0.15 0.01 -0.21 -0.04 1.64 1.56 8aatA1 LEU 152 HD13 0.34 -0.03 -0.05 -0.04 0.93 1.14 8aatA1 LEU 152 HD23 0.11 0.02 -0.09 -0.04 0.89 0.89 8aatA1 GLN 154 H 0.04 0.89 0.36 -0.55 8.47 9.21 8aatA1 GLN 154 HA 0.01 0.12 0.79 -0.75 4.36 4.52 8aatA1 GLN 154 HB2 -0.01 -0.08 -0.07 -0.04 2.15 1.95 8aatA1 GLN 154 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.97 8aatA1 GLN 154 HG2 0.02 0.07 -0.07 -0.04 2.40 2.38 8aatA1 GLN 154 HG3 0.02 -0.05 -0.06 -0.04 2.39 2.25 8aatA1 GLN 154 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.84 8aatA1 GLN 154 HE22 0.02 0.10 -0.25 -0.04 7.69 7.53 8aatA1 LEU 155 H -0.02 0.14 0.18 -0.55 8.37 8.11 8aatA1 LEU 155 HA -0.10 0.27 0.98 -0.75 4.35 4.75 8aatA1 LEU 155 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.71 8aatA1 LEU 155 HB3 -0.04 0.00 -0.00 -0.04 1.64 1.56 8aatA1 LEU 155 HG 0.03 -0.10 0.02 -0.04 1.64 1.54 8aatA1 LEU 155 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.88 8aatA1 LEU 155 HD23 0.06 0.02 -0.11 -0.04 0.89 0.83 8aatA1 GLN 156 H -0.23 0.71 0.41 -0.55 8.47 8.81 8aatA1 GLN 156 HA -0.22 0.14 0.76 -0.75 4.36 4.29 8aatA1 GLN 156 HB2 -1.72 -0.01 -0.16 -0.04 2.15 0.21 8aatA1 GLN 156 HB3 -0.87 -0.01 0.11 -0.04 2.02 1.21 8aatA1 GLN 156 HG2 -0.38 -0.06 -0.47 -0.04 2.40 1.44 8aatA1 GLN 156 HG3 -0.71 0.02 -0.15 -0.04 2.39 1.51 8aatA1 GLN 156 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.83 8aatA1 GLN 156 HE22 -0.08 -0.04 -0.12 -0.04 7.69 7.41 8aatA1 ALA 157 H -0.03 0.30 0.20 -0.55 8.40 8.32 8aatA1 ALA 157 HA 0.06 0.23 0.86 -0.75 4.34 4.75 8aatA1 ALA 157 HB3 -0.00 -0.01 -0.14 -0.04 1.41 1.22 8aatA1 TYR 158 H -0.19 0.68 0.24 -0.55 8.29 8.47 8aatA1 TYR 158 HA 0.11 0.12 0.77 -0.75 4.56 4.81 8aatA1 TYR 158 HB2 0.07 0.02 0.06 -0.04 3.06 3.17 8aatA1 TYR 158 HB3 0.13 0.07 -0.19 -0.04 2.98 2.95 8aatA1 TYR 158 HD2 0.16 0.06 -0.29 -0.04 7.15 7.04 8aatA1 TYR 158 HE2 0.13 0.08 -0.19 -0.04 6.85 6.82 8aatA1 ARG 159 H 0.16 0.15 0.08 -0.55 8.46 8.29 8aatA1 ARG 159 HA 0.05 0.05 0.48 -0.75 4.34 4.16 8aatA1 ARG 159 HB2 0.06 -0.01 -0.15 -0.04 1.90 1.76 8aatA1 ARG 159 HB3 0.03 -0.02 -0.06 -0.04 1.80 1.71 8aatA1 ARG 159 HG2 0.03 0.04 0.05 -0.04 1.67 1.75 8aatA1 ARG 159 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 8aatA1 ARG 159 HD2 0.01 -0.10 0.02 -0.04 3.22 3.11 8aatA1 ARG 159 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 8aatA1 TYR 160 H 0.09 0.20 0.28 -0.55 8.29 8.30 8aatA1 TYR 160 HA 0.01 0.13 0.77 -0.75 4.56 4.71 8aatA1 TYR 160 HB2 -0.22 0.02 -0.10 -0.04 3.06 2.71 8aatA1 TYR 160 HB3 -0.14 0.19 0.07 -0.04 2.98 3.06 8aatA1 TYR 160 HD2 -0.16 0.05 -0.10 -0.04 7.15 6.91 8aatA1 TYR 160 HE2 -0.45 0.02 -0.03 -0.04 6.85 6.35 8aatA1 TYR 161 H 0.20 0.63 0.38 -0.55 8.29 8.95 8aatA1 TYR 161 HA -0.16 0.14 0.74 -0.75 4.56 4.52 8aatA1 TYR 161 HB2 -0.05 -0.02 0.12 -0.04 3.06 3.07 8aatA1 TYR 161 HB3 -0.01 0.09 0.22 -0.04 2.98 3.25 8aatA1 TYR 161 HD2 -0.00 -0.02 -0.16 -0.04 7.15 6.93 8aatA1 TYR 161 HE2 0.16 0.08 -0.17 -0.04 6.85 6.88 8aatA1 ASP 162 H -0.71 0.69 0.27 -0.55 8.40 8.10 8aatA1 ASP 162 HA -0.23 0.20 0.81 -0.75 4.63 4.66 8aatA1 ASP 162 HB2 -0.20 -0.03 -0.16 -0.04 2.71 2.28 8aatA1 ASP 162 HB3 -0.29 -0.02 0.00 -0.04 2.70 2.35 8aatA1 PRO 163 HA -0.05 0.11 0.41 -0.51 4.44 4.40 8aatA1 PRO 163 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 8aatA1 PRO 163 HB3 0.14 0.08 0.08 -0.04 2.02 2.28 8aatA1 PRO 163 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 8aatA1 PRO 163 HG3 0.17 0.07 0.02 -0.04 2.03 2.25 8aatA1 PRO 163 HD2 -0.08 0.06 0.23 -0.04 3.68 3.85 8aatA1 PRO 163 HD3 -0.09 0.42 0.19 -0.04 3.65 4.13 8aatA1 LYS 164 H -0.14 0.03 -0.30 -0.55 8.42 7.46 8aatA1 LYS 164 HA -0.08 0.15 0.39 -0.75 4.32 4.02 8aatA1 LYS 164 HB2 -0.10 -0.12 0.05 -0.04 1.87 1.66 8aatA1 LYS 164 HB3 -0.09 0.07 -0.13 -0.04 1.79 1.59 8aatA1 LYS 164 HG2 -0.05 0.07 0.02 -0.04 1.46 1.46 8aatA1 LYS 164 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.37 8aatA1 LYS 164 HD2 -0.06 -0.06 -0.00 -0.04 1.69 1.53 8aatA1 LYS 164 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.61 8aatA1 LYS 164 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 8aatA1 LYS 164 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 8aatA1 THR 165 H -0.18 0.01 -0.15 -0.55 8.28 7.40 8aatA1 THR 165 HA -0.15 0.27 0.81 -0.75 4.39 4.57 8aatA1 THR 165 HB -0.09 0.02 0.03 -0.04 4.32 4.24 8aatA1 THR 165 HG23 -0.08 -0.00 -0.13 -0.04 1.22 0.96 8aatA1 CYS 166 H -0.26 0.28 -0.07 -0.55 8.50 7.91 8aatA1 CYS 166 HA -0.03 -0.01 0.26 -0.75 4.58 4.04 8aatA1 CYS 166 HB2 -0.39 0.10 -0.03 -0.04 2.97 2.61 8aatA1 CYS 166 HB3 0.21 0.08 0.12 -0.04 2.97 3.33 8aatA1 SER 167 H -0.30 0.15 -0.07 -0.55 8.46 7.69 8aatA1 SER 167 HA -0.01 0.19 0.57 -0.75 4.49 4.49 8aatA1 SER 167 HB2 -0.06 -0.12 0.14 -0.04 3.95 3.87 8aatA1 SER 167 HB3 -0.02 0.21 -0.19 -0.04 3.93 3.89 8aatA1 LEU 168 H -0.13 0.17 0.09 -0.55 8.37 7.95 8aatA1 LEU 168 HA -0.34 0.27 0.66 -0.75 4.35 4.19 8aatA1 LEU 168 HB2 -0.28 0.04 -0.08 -0.04 1.64 1.28 8aatA1 LEU 168 HB3 -0.17 -0.05 0.08 -0.04 1.64 1.45 8aatA1 LEU 168 HG -0.15 -0.06 -0.36 -0.04 1.64 1.03 8aatA1 LEU 168 HD13 -0.96 0.09 -0.11 -0.04 0.93 -0.10 8aatA1 LEU 168 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 8aatA1 ASP 169 H -0.22 0.95 0.17 -0.55 8.40 8.75 8aatA1 ASP 169 HA -0.07 0.07 0.54 -0.75 4.63 4.41 8aatA1 ASP 169 HB2 -0.12 0.05 -0.21 -0.04 2.71 2.39 8aatA1 ASP 169 HB3 -0.07 0.06 -0.14 -0.04 2.70 2.50 8aatA1 PHE 170 H 0.07 0.51 -0.12 -0.55 8.34 8.24 8aatA1 PHE 170 HA -0.09 0.09 0.35 -0.75 4.62 4.21 8aatA1 PHE 170 HB2 -0.11 0.02 0.02 -0.04 3.15 3.04 8aatA1 PHE 170 HB3 -0.07 0.04 0.06 -0.04 3.06 3.05 8aatA1 PHE 170 HD2 -0.07 0.01 -0.03 -0.04 7.28 7.15 8aatA1 PHE 170 HE2 -0.02 0.05 -0.01 -0.04 7.38 7.36 8aatA1 PHE 170 HZ 0.01 0.04 0.03 -0.04 7.32 7.37 8aatA1 THR 171 H -0.02 0.08 -0.19 -0.55 8.28 7.60 8aatA1 THR 171 HA -0.19 0.14 0.37 -0.75 4.39 3.95 8aatA1 THR 171 HB -0.05 -0.05 0.03 -0.04 4.32 4.20 8aatA1 THR 171 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.05 8aatA1 GLY 172 H -0.06 0.04 -0.21 -0.55 8.43 7.66 8aatA1 GLY 172 HA2 -0.03 0.10 0.42 -0.51 4.01 3.99 8aatA1 GLY 172 HA3 -0.01 0.04 0.25 -0.51 4.01 3.77 8aatA1 ALA 173 H -0.04 0.59 -0.17 -0.55 8.40 8.24 8aatA1 ALA 173 HA 0.17 0.17 0.40 -0.75 4.34 4.33 8aatA1 ALA 173 HB3 0.09 0.00 0.06 -0.04 1.41 1.52 8aatA1 MET 174 H -0.31 0.49 -0.16 -0.55 8.47 7.95 8aatA1 MET 174 HA -0.16 0.02 0.37 -0.75 4.52 3.99 8aatA1 MET 174 HB2 -0.42 0.07 0.12 -0.04 2.15 1.88 8aatA1 MET 174 HB3 -0.27 -0.01 0.02 -0.04 2.03 1.74 8aatA1 MET 174 HG2 -0.97 -0.02 0.08 -0.04 2.63 1.68 8aatA1 MET 174 HG3 -1.58 -0.07 0.01 -0.04 2.56 0.88 8aatA1 MET 174 HE3 -0.08 0.01 -0.05 -0.04 2.10 1.95 8aatA1 GLU 175 H -0.10 0.32 -0.34 -0.55 8.60 7.94 8aatA1 GLU 175 HA -0.05 0.07 0.47 -0.75 4.29 4.01 8aatA1 GLU 175 HB2 -0.06 0.09 0.13 -0.04 2.09 2.21 8aatA1 GLU 175 HB3 -0.03 0.02 0.12 -0.04 1.99 2.07 8aatA1 GLU 175 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 8aatA1 GLU 175 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.27 8aatA1 ASP 176 H -0.00 0.62 0.00 -0.55 8.40 8.47 8aatA1 ASP 176 HA 0.03 0.06 0.47 -0.75 4.63 4.44 8aatA1 ASP 176 HB2 0.13 0.10 0.27 -0.04 2.71 3.16 8aatA1 ASP 176 HB3 0.16 0.03 0.10 -0.04 2.70 2.95 8aatA1 ILE 177 H -0.04 0.57 -0.03 -0.55 8.25 8.21 8aatA1 ILE 177 HA -0.17 0.05 0.34 -0.75 4.18 3.64 8aatA1 ILE 177 HB -0.09 0.03 0.01 -0.04 1.89 1.80 8aatA1 ILE 177 HG12 -0.40 -0.02 -0.07 -0.04 1.49 0.96 8aatA1 ILE 177 HG13 -0.13 0.15 0.07 -0.04 1.21 1.26 8aatA1 ILE 177 HG23 -0.10 -0.00 -0.16 -0.04 0.93 0.62 8aatA1 ILE 177 HD13 -0.26 -0.03 -0.11 -0.04 0.88 0.44 8aatA1 SER 178 H -0.06 0.26 -0.51 -0.55 8.46 7.60 8aatA1 SER 178 HA -0.05 0.05 0.44 -0.75 4.49 4.18 8aatA1 SER 178 HB2 -0.05 0.11 0.16 -0.04 3.95 4.14 8aatA1 SER 178 HB3 -0.04 -0.07 0.07 -0.04 3.93 3.85 8aatA1 LYS 179 H -0.05 0.28 -0.56 -0.55 8.42 7.54 8aatA1 LYS 179 HA -0.02 0.12 0.72 -0.75 4.32 4.39 8aatA1 LYS 179 HB2 0.00 0.15 0.10 -0.04 1.87 2.07 8aatA1 LYS 179 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 8aatA1 LYS 179 HG2 -0.00 -0.05 -0.03 -0.04 1.46 1.33 8aatA1 LYS 179 HG3 -0.01 -0.00 -0.18 -0.04 1.46 1.22 8aatA1 LYS 179 HD2 -0.00 0.10 -0.03 -0.04 1.69 1.72 8aatA1 LYS 179 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 8aatA1 LYS 179 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 8aatA1 LYS 179 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 8aatA1 ILE 180 H -0.11 0.26 -0.35 -0.55 8.25 7.51 8aatA1 ILE 180 HA -0.15 0.04 0.53 -0.75 4.18 3.85 8aatA1 ILE 180 HB -0.24 0.10 0.04 -0.04 1.89 1.75 8aatA1 ILE 180 HG12 -1.08 -0.04 -0.09 -0.04 1.49 0.25 8aatA1 ILE 180 HG13 -0.30 0.12 -0.04 -0.04 1.21 0.94 8aatA1 ILE 180 HG23 -0.38 0.04 -0.22 -0.04 0.93 0.33 8aatA1 ILE 180 HD13 -0.52 -0.04 -0.13 -0.04 0.88 0.15 8aatA1 PRO 181 HA 0.01 -0.02 0.37 -0.51 4.44 4.29 8aatA1 PRO 181 HB2 0.08 0.06 0.00 -0.04 2.28 2.38 8aatA1 PRO 181 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 8aatA1 PRO 181 HG2 0.12 -0.03 0.08 -0.04 2.03 2.17 8aatA1 PRO 181 HG3 0.07 0.04 0.11 -0.04 2.03 2.20 8aatA1 PRO 181 HD2 0.07 0.01 0.18 -0.04 3.68 3.89 8aatA1 PRO 181 HD3 0.05 0.27 0.34 -0.04 3.65 4.27 8aatA1 GLU 182 H 0.01 -0.00 0.17 -0.55 8.60 8.23 8aatA1 GLU 182 HA -0.01 0.37 0.43 -0.75 4.29 4.34 8aatA1 GLU 182 HB2 0.01 -0.12 0.09 -0.04 2.09 2.03 8aatA1 GLU 182 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 8aatA1 GLU 182 HG2 -0.01 0.12 0.06 -0.04 2.34 2.47 8aatA1 GLU 182 HG3 -0.00 -0.08 0.10 -0.04 2.34 2.31 8aatA1 LYS 183 H 0.01 0.43 0.11 -0.55 8.42 8.41 8aatA1 LYS 183 HA 0.08 0.25 0.51 -0.75 4.32 4.40 8aatA1 LYS 183 HB2 0.03 0.12 0.04 -0.04 1.87 2.02 8aatA1 LYS 183 HB3 -0.12 -0.13 0.21 -0.04 1.79 1.71 8aatA1 LYS 183 HG2 -0.21 0.09 0.11 -0.04 1.46 1.41 8aatA1 LYS 183 HG3 -0.07 -0.06 -0.12 -0.04 1.46 1.17 8aatA1 LYS 183 HD2 -0.06 -0.00 -0.05 -0.04 1.69 1.53 8aatA1 LYS 183 HD3 -0.54 -0.06 0.03 -0.04 1.68 1.06 8aatA1 LYS 183 HE2 -0.35 -0.01 0.02 -0.04 2.99 2.61 8aatA1 LYS 183 HE3 -0.12 0.01 0.00 -0.04 2.99 2.84 8aatA1 SER 184 H 0.08 0.18 -0.19 -0.55 8.46 7.98 8aatA1 SER 184 HA 0.25 0.07 0.54 -0.75 4.49 4.59 8aatA1 SER 184 HB2 0.01 0.01 -0.10 -0.04 3.95 3.82 8aatA1 SER 184 HB3 0.25 -0.07 0.05 -0.04 3.93 4.12 8aatA1 ILE 185 H 0.18 0.51 0.24 -0.55 8.25 8.64 8aatA1 ILE 185 HA -0.01 0.26 1.00 -0.75 4.18 4.67 8aatA1 ILE 185 HB -0.01 0.07 0.08 -0.04 1.89 1.99 8aatA1 ILE 185 HG12 -0.49 -0.03 -0.11 -0.04 1.49 0.81 8aatA1 ILE 185 HG13 -0.18 -0.00 -0.34 -0.04 1.21 0.64 8aatA1 ILE 185 HG23 -0.02 -0.03 -0.21 -0.04 0.93 0.63 8aatA1 ILE 185 HD13 -0.05 0.00 -0.21 -0.04 0.88 0.59 8aatA1 ILE 186 H 0.02 0.72 0.28 -0.55 8.25 8.72 8aatA1 ILE 186 HA 0.09 0.15 1.04 -0.75 4.18 4.71 8aatA1 ILE 186 HB -0.09 0.04 -0.17 -0.04 1.89 1.62 8aatA1 ILE 186 HG12 -0.09 0.02 -0.37 -0.04 1.49 1.01 8aatA1 ILE 186 HG13 -0.13 0.05 -0.05 -0.04 1.21 1.04 8aatA1 ILE 186 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 8aatA1 ILE 186 HD13 -0.48 -0.02 -0.15 -0.04 0.88 0.19 8aatA1 LEU 187 H 0.08 0.71 0.27 -0.55 8.37 8.88 8aatA1 LEU 187 HA -0.06 0.25 0.87 -0.75 4.35 4.66 8aatA1 LEU 187 HB2 -0.27 0.00 -0.01 -0.04 1.64 1.32 8aatA1 LEU 187 HB3 -0.07 -0.00 0.14 -0.04 1.64 1.66 8aatA1 LEU 187 HG -0.22 0.17 0.06 -0.04 1.64 1.61 8aatA1 LEU 187 HD13 -0.47 -0.02 -0.09 -0.04 0.93 0.31 8aatA1 LEU 187 HD23 -0.25 -0.06 -0.22 -0.04 0.89 0.32 8aatA1 LEU 188 H -0.18 0.67 0.35 -0.55 8.37 8.67 8aatA1 LEU 188 HA 0.16 0.14 0.89 -0.75 4.35 4.78 8aatA1 LEU 188 HB2 -1.04 -0.04 -0.12 -0.04 1.64 0.41 8aatA1 LEU 188 HB3 0.05 0.02 -0.12 -0.04 1.64 1.55 8aatA1 LEU 188 HG -0.06 0.07 -0.70 -0.04 1.64 0.91 8aatA1 LEU 188 HD13 -0.37 0.01 -0.20 -0.04 0.93 0.33 8aatA1 LEU 188 HD23 0.23 -0.00 -0.11 -0.04 0.89 0.96 8aatA1 HIS 189 H 0.41 0.21 0.13 -0.55 8.41 8.61 8aatA1 HIS 189 HA 0.16 0.17 0.80 -0.75 4.63 5.01 8aatA1 HIS 189 HB2 0.27 0.01 0.10 -0.04 3.26 3.60 8aatA1 HIS 189 HB3 0.19 0.03 -0.03 -0.04 3.20 3.35 8aatA1 HIS 189 HD2 0.06 0.05 -0.04 -0.04 6.97 6.99 8aatA1 HIS 189 HE1 -0.12 0.05 0.22 -0.04 7.75 7.84 8aatA1 ALA 190 H 0.29 0.51 0.25 -0.55 8.40 8.91 8aatA1 ALA 190 HA 0.39 0.05 0.33 -0.75 4.34 4.36 8aatA1 ALA 190 HB3 0.13 -0.03 0.06 -0.04 1.41 1.53 8aatA1 CYS 191 H 0.31 0.21 -0.06 -0.55 8.50 8.41 8aatA1 CYS 191 HA 0.39 0.14 0.35 -0.75 4.58 4.70 8aatA1 CYS 191 HB2 0.22 -0.05 0.11 -0.04 2.97 3.20 8aatA1 CYS 191 HB3 0.22 0.34 0.04 -0.04 2.97 3.54 8aatA1 ALA 192 H 0.22 0.20 0.03 -0.55 8.40 8.31 8aatA1 ALA 192 HA 0.12 0.31 0.26 -0.75 4.34 4.28 8aatA1 ALA 192 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 8aatA1 HIS 193 H 0.28 0.10 -0.26 -0.55 8.41 7.99 8aatA1 HIS 193 HA 0.09 -0.00 0.23 -0.75 4.63 4.20 8aatA1 HIS 193 HB2 0.09 0.15 -0.01 -0.04 3.26 3.45 8aatA1 HIS 193 HB3 0.07 -0.19 -0.10 -0.04 3.20 2.94 8aatA1 HIS 193 HD2 -0.95 -0.05 0.03 -0.04 6.97 5.95 8aatA1 HIS 193 HE1 -0.25 0.07 -0.29 -0.04 7.75 7.23 8aatA1 ASN 194 H -0.31 0.20 0.18 -0.55 8.53 8.06 8aatA1 ASN 194 HA -0.00 0.13 0.67 -0.75 4.76 4.81 8aatA1 ASN 194 HB2 0.16 0.12 0.03 -0.04 2.88 3.15 8aatA1 ASN 194 HB3 0.04 -0.07 0.16 -0.04 2.79 2.88 8aatA1 ASN 194 HD21 -0.13 0.02 -0.01 -0.04 7.03 6.86 8aatA1 ASN 194 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 8aatA1 PRO 195 HA -0.10 0.06 0.29 -0.51 4.44 4.19 8aatA1 PRO 195 HB2 0.10 0.07 -0.05 -0.04 2.28 2.36 8aatA1 PRO 195 HB3 -0.13 -0.03 -0.02 -0.04 2.02 1.80 8aatA1 PRO 195 HG2 -0.34 0.08 -0.21 -0.04 2.03 1.51 8aatA1 PRO 195 HG3 0.01 0.05 -0.08 -0.04 2.03 1.97 8aatA1 PRO 195 HD2 -0.12 0.13 -0.09 -0.04 3.68 3.56 8aatA1 PRO 195 HD3 -0.06 0.14 -0.18 -0.04 3.65 3.51 8aatA1 THR 196 H 0.05 0.11 -0.30 -0.55 8.28 7.59 8aatA1 THR 196 HA -0.27 0.18 0.53 -0.75 4.39 4.08 8aatA1 THR 196 HB -0.57 0.07 -0.03 -0.04 4.32 3.74 8aatA1 THR 196 HG23 -1.22 0.01 -0.11 -0.04 1.22 -0.14 8aatA1 GLY 197 H 0.17 0.36 -0.17 -0.55 8.43 8.23 8aatA1 GLY 197 HA2 0.14 0.16 0.29 -0.51 4.01 4.09 8aatA1 GLY 197 HA3 0.14 0.32 0.53 -0.51 4.01 4.49 8aatA1 VAL 198 H 0.13 -0.06 -0.45 -0.55 8.24 7.31 8aatA1 VAL 198 HA 0.08 0.22 0.72 -0.75 4.13 4.40 8aatA1 VAL 198 HB 0.06 -0.09 -0.07 -0.04 2.12 1.99 8aatA1 VAL 198 HG13 -0.13 -0.01 -0.37 -0.04 0.97 0.41 8aatA1 VAL 198 HG23 0.21 0.05 -0.25 -0.04 0.95 0.92 8aatA1 ASP 199 H 0.07 0.35 0.21 -0.55 8.40 8.48 8aatA1 ASP 199 HA 0.19 0.17 0.91 -0.75 4.63 5.15 8aatA1 ASP 199 HB2 0.14 0.07 0.03 -0.04 2.71 2.92 8aatA1 ASP 199 HB3 0.27 0.18 0.00 -0.04 2.70 3.11 8aatA1 PRO 200 HA -0.32 0.01 0.39 -0.51 4.44 4.01 8aatA1 PRO 200 HB2 -1.70 0.02 -0.11 -0.04 2.28 0.45 8aatA1 PRO 200 HB3 -0.69 -0.01 -0.00 -0.04 2.02 1.28 8aatA1 PRO 200 HG2 -1.73 0.09 0.01 -0.04 2.03 0.36 8aatA1 PRO 200 HG3 -0.42 0.05 0.01 -0.04 2.03 1.63 8aatA1 PRO 200 HD2 -0.07 0.14 0.15 -0.04 3.68 3.86 8aatA1 PRO 200 HD3 0.05 0.16 0.22 -0.04 3.65 4.04 8aatA1 ARG 201 H -0.24 0.06 0.23 -0.55 8.46 7.95 8aatA1 ARG 201 HA 0.01 0.24 0.70 -0.75 4.34 4.53 8aatA1 ARG 201 HB2 -0.14 -0.07 0.14 -0.04 1.90 1.79 8aatA1 ARG 201 HB3 -0.08 -0.04 0.14 -0.04 1.80 1.77 8aatA1 ARG 201 HG2 -0.06 0.06 0.07 -0.04 1.67 1.70 8aatA1 ARG 201 HG3 -0.05 0.00 -0.03 -0.04 1.67 1.55 8aatA1 ARG 201 HD2 -0.14 -0.09 0.09 -0.04 3.22 3.03 8aatA1 ARG 201 HD3 -0.10 -0.01 0.05 -0.04 3.22 3.13 8aatA1 GLN 202 H -0.06 0.25 0.16 -0.55 8.47 8.28 8aatA1 GLN 202 HA 0.13 0.08 0.39 -0.75 4.36 4.20 8aatA1 GLN 202 HB2 -0.47 0.06 0.16 -0.04 2.15 1.86 8aatA1 GLN 202 HB3 -0.28 0.00 0.14 -0.04 2.02 1.85 8aatA1 GLN 202 HG2 -0.45 0.03 -0.10 -0.04 2.40 1.83 8aatA1 GLN 202 HG3 -2.06 0.00 0.02 -0.04 2.39 0.31 8aatA1 GLN 202 HE21 -0.40 0.03 -0.01 -0.04 6.97 6.55 8aatA1 GLN 202 HE22 -0.31 0.01 -0.03 -0.04 7.69 7.32 8aatA1 GLU 203 H -0.06 0.12 -0.13 -0.55 8.60 7.97 8aatA1 GLU 203 HA 0.04 0.13 0.41 -0.75 4.29 4.11 8aatA1 GLU 203 HB2 -0.07 -0.04 0.06 -0.04 2.09 1.99 8aatA1 GLU 203 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.97 8aatA1 GLU 203 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.25 8aatA1 GLU 203 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 8aatA1 GLN 204 H -0.13 0.16 -0.25 -0.55 8.47 7.70 8aatA1 GLN 204 HA -0.38 0.11 0.55 -0.75 4.36 3.89 8aatA1 GLN 204 HB2 -0.42 0.02 0.19 -0.04 2.15 1.90 8aatA1 GLN 204 HB3 -0.96 0.03 0.08 -0.04 2.02 1.13 8aatA1 GLN 204 HG2 -1.00 0.07 0.02 -0.04 2.40 1.46 8aatA1 GLN 204 HG3 -0.38 -0.07 0.05 -0.04 2.39 1.95 8aatA1 GLN 204 HE21 -0.26 0.03 0.04 -0.04 6.97 6.73 8aatA1 GLN 204 HE22 -0.59 0.03 0.02 -0.04 7.69 7.11 8aatA1 TRP 205 H 0.25 0.48 -0.11 -0.55 7.97 8.04 8aatA1 TRP 205 HA 0.31 0.04 0.34 -0.75 4.62 4.56 8aatA1 TRP 205 HB2 0.44 0.10 0.05 -0.04 3.23 3.78 8aatA1 TRP 205 HB3 0.50 0.02 -0.08 -0.04 3.23 3.63 8aatA1 TRP 205 HD1 0.24 -0.08 -0.36 -0.04 7.22 6.98 8aatA1 TRP 205 HE1 0.22 0.07 -0.02 -0.04 10.20 10.43 8aatA1 TRP 205 HE3 0.55 -0.03 -0.00 -0.04 7.59 8.06 8aatA1 TRP 205 HZ2 0.26 0.10 -0.02 -0.04 7.44 7.75 8aatA1 TRP 205 HZ3 0.06 0.02 -0.11 -0.04 7.13 7.06 8aatA1 TRP 205 HH2 0.17 0.05 -0.11 -0.04 7.19 7.26 8aatA1 LYS 206 H 0.33 0.36 -0.31 -0.55 8.42 8.25 8aatA1 LYS 206 HA 0.27 0.07 0.40 -0.75 4.32 4.30 8aatA1 LYS 206 HB2 0.16 0.13 0.13 -0.04 1.87 2.25 8aatA1 LYS 206 HB3 0.17 0.01 -0.00 -0.04 1.79 1.92 8aatA1 LYS 206 HG2 -0.07 0.00 0.01 -0.04 1.46 1.36 8aatA1 LYS 206 HG3 0.27 0.11 0.01 -0.04 1.46 1.81 8aatA1 LYS 206 HD2 0.10 -0.06 -0.03 -0.04 1.69 1.67 8aatA1 LYS 206 HD3 0.13 0.03 -0.01 -0.04 1.68 1.79 8aatA1 LYS 206 HE2 0.18 0.03 -0.02 -0.04 2.99 3.14 8aatA1 LYS 206 HE3 0.28 -0.01 -0.04 -0.04 2.99 3.17 8aatA1 GLU 207 H 0.21 0.24 -0.39 -0.55 8.60 8.11 8aatA1 GLU 207 HA 0.15 0.11 0.62 -0.75 4.29 4.42 8aatA1 GLU 207 HB2 0.27 0.06 0.20 -0.04 2.09 2.57 8aatA1 GLU 207 HB3 0.35 -0.00 -0.01 -0.04 1.99 2.29 8aatA1 GLU 207 HG2 0.15 0.01 0.03 -0.04 2.34 2.48 8aatA1 GLU 207 HG3 0.13 0.01 0.01 -0.04 2.34 2.45 8aatA1 LEU 208 H 0.32 0.43 -0.03 -0.55 8.37 8.55 8aatA1 LEU 208 HA 0.18 0.06 0.41 -0.75 4.35 4.24 8aatA1 LEU 208 HB2 0.52 0.03 0.15 -0.04 1.64 2.30 8aatA1 LEU 208 HB3 0.48 0.01 -0.07 -0.04 1.64 2.02 8aatA1 LEU 208 HG 0.41 0.03 0.01 -0.04 1.64 2.04 8aatA1 LEU 208 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 8aatA1 LEU 208 HD23 0.13 0.00 -0.07 -0.04 0.89 0.91 8aatA1 ALA 209 H 0.22 0.48 -0.26 -0.55 8.40 8.30 8aatA1 ALA 209 HA -0.92 0.02 0.35 -0.75 4.34 3.04 8aatA1 ALA 209 HB3 -0.37 0.05 0.03 -0.04 1.41 1.08 8aatA1 SER 210 H 0.02 0.29 -0.32 -0.55 8.46 7.90 8aatA1 SER 210 HA -0.05 0.06 0.38 -0.75 4.49 4.13 8aatA1 SER 210 HB2 0.05 0.10 0.17 -0.04 3.95 4.22 8aatA1 SER 210 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.86 8aatA1 VAL 211 H 0.02 0.36 -0.28 -0.55 8.24 7.80 8aatA1 VAL 211 HA -0.01 0.07 0.61 -0.75 4.13 4.04 8aatA1 VAL 211 HB -0.00 -0.02 0.04 -0.04 2.12 2.09 8aatA1 VAL 211 HG13 0.02 0.09 0.10 -0.04 0.97 1.14 8aatA1 VAL 211 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 8aatA1 VAL 212 H -0.01 0.57 -0.08 -0.55 8.24 8.18 8aatA1 VAL 212 HA 0.00 0.03 0.28 -0.75 4.13 3.69 8aatA1 VAL 212 HB 0.00 0.06 0.11 -0.04 2.12 2.25 8aatA1 VAL 212 HG13 0.16 -0.01 -0.22 -0.04 0.97 0.86 8aatA1 VAL 212 HG23 0.18 -0.00 -0.08 -0.04 0.95 1.00 8aatA1 LYS 213 H -0.08 0.48 -0.34 -0.55 8.42 7.92 8aatA1 LYS 213 HA -0.04 0.05 0.38 -0.75 4.32 3.96 8aatA1 LYS 213 HB2 -0.12 0.03 0.05 -0.04 1.87 1.79 8aatA1 LYS 213 HB3 -0.07 0.05 0.11 -0.04 1.79 1.85 8aatA1 LYS 213 HG2 -0.04 -0.03 -0.18 -0.04 1.46 1.16 8aatA1 LYS 213 HG3 -0.05 -0.01 -0.03 -0.04 1.46 1.34 8aatA1 LYS 213 HD2 -0.09 0.18 0.00 -0.04 1.69 1.74 8aatA1 LYS 213 HD3 -0.07 -0.10 0.01 -0.04 1.68 1.48 8aatA1 LYS 213 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.82 8aatA1 LYS 213 HE3 -0.05 0.09 0.08 -0.04 2.99 3.07 8aatA1 LYS 214 H -0.03 0.41 -0.12 -0.55 8.42 8.13 8aatA1 LYS 214 HA -0.02 -0.00 0.43 -0.75 4.32 3.97 8aatA1 LYS 214 HB2 -0.02 0.23 0.32 -0.04 1.87 2.36 8aatA1 LYS 214 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 8aatA1 LYS 214 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.46 8aatA1 LYS 214 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 8aatA1 LYS 214 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 8aatA1 LYS 214 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.62 8aatA1 LYS 214 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 8aatA1 LYS 214 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 8aatA1 ARG 215 H -0.02 0.63 -0.14 -0.55 8.46 8.38 8aatA1 ARG 215 HA -0.02 0.08 0.62 -0.75 4.34 4.26 8aatA1 ARG 215 HB2 -0.04 0.02 -0.01 -0.04 1.90 1.83 8aatA1 ARG 215 HB3 -0.04 0.04 0.06 -0.04 1.80 1.82 8aatA1 ARG 215 HG2 -0.03 -0.06 -0.04 -0.04 1.67 1.50 8aatA1 ARG 215 HG3 -0.03 0.01 0.02 -0.04 1.67 1.63 8aatA1 ARG 215 HD2 -0.04 -0.07 0.05 -0.04 3.22 3.12 8aatA1 ARG 215 HD3 -0.06 0.17 0.04 -0.04 3.22 3.34 8aatA1 ASN 216 H -0.02 0.29 -0.66 -0.55 8.53 7.59 8aatA1 ASN 216 HA -0.01 0.10 0.34 -0.75 4.76 4.44 8aatA1 ASN 216 HB2 -0.03 0.09 -0.04 -0.04 2.88 2.86 8aatA1 ASN 216 HB3 -0.03 -0.04 -0.06 -0.04 2.79 2.62 8aatA1 ASN 216 HD21 -0.11 -0.05 0.04 -0.04 7.03 6.87 8aatA1 ASN 216 HD22 -0.08 -0.03 0.04 -0.04 7.74 7.63 8aatA1 LEU 217 H 0.01 0.42 -0.04 -0.55 8.37 8.22 8aatA1 LEU 217 HA 0.05 0.11 0.66 -0.75 4.35 4.41 8aatA1 LEU 217 HB2 0.02 -0.07 -0.05 -0.04 1.64 1.49 8aatA1 LEU 217 HB3 -0.00 -0.01 -0.15 -0.04 1.64 1.44 8aatA1 LEU 217 HG -0.03 -0.01 -0.19 -0.04 1.64 1.37 8aatA1 LEU 217 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 8aatA1 LEU 217 HD23 -0.04 0.03 -0.23 -0.04 0.89 0.61 8aatA1 LEU 218 H 0.05 0.71 0.24 -0.55 8.37 8.83 8aatA1 LEU 218 HA 0.05 0.12 0.64 -0.75 4.35 4.41 8aatA1 LEU 218 HB2 -0.01 0.05 0.02 -0.04 1.64 1.66 8aatA1 LEU 218 HB3 -0.25 0.01 0.10 -0.04 1.64 1.46 8aatA1 LEU 218 HG -0.09 -0.09 -0.34 -0.04 1.64 1.08 8aatA1 LEU 218 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 8aatA1 LEU 218 HD23 -0.49 -0.01 -0.08 -0.04 0.89 0.27 8aatA1 ALA 219 H 0.10 0.22 0.09 -0.55 8.40 8.26 8aatA1 ALA 219 HA 0.05 0.26 0.81 -0.75 4.34 4.70 8aatA1 ALA 219 HB3 0.18 -0.02 -0.04 -0.04 1.41 1.50 8aatA1 TYR 220 H 0.08 0.80 0.30 -0.55 8.29 8.91 8aatA1 TYR 220 HA 0.09 0.18 0.84 -0.75 4.56 4.92 8aatA1 TYR 220 HB2 0.02 0.07 -0.13 -0.04 3.06 2.97 8aatA1 TYR 220 HB3 -0.02 -0.07 0.05 -0.04 2.98 2.90 8aatA1 TYR 220 HD2 0.16 0.09 -0.29 -0.04 7.15 7.07 8aatA1 TYR 220 HE2 0.34 -0.02 -0.25 -0.04 6.85 6.88 8aatA1 PHE 221 H 0.40 0.70 0.34 -0.55 8.34 9.24 8aatA1 PHE 221 HA 0.07 0.26 0.82 -0.75 4.62 5.02 8aatA1 PHE 221 HB2 -0.02 0.11 0.18 -0.04 3.15 3.38 8aatA1 PHE 221 HB3 -0.03 -0.12 -0.08 -0.04 3.06 2.79 8aatA1 PHE 221 HD2 -0.10 -0.00 -0.14 -0.04 7.28 7.00 8aatA1 PHE 221 HE2 -0.65 0.04 -0.16 -0.04 7.38 6.56 8aatA1 PHE 221 HZ -1.70 0.04 -0.20 -0.04 7.32 5.42 8aatA1 ASP 222 H 0.07 0.73 0.41 -0.55 8.40 9.06 8aatA1 ASP 222 HA 0.08 0.14 0.87 -0.75 4.63 4.96 8aatA1 ASP 222 HB2 -0.11 0.10 0.02 -0.04 2.71 2.69 8aatA1 ASP 222 HB3 -0.20 -0.05 0.20 -0.04 2.70 2.62 8aatA1 MET 223 H 0.03 0.84 0.24 -0.55 8.47 9.03 8aatA1 MET 223 HA 0.05 0.03 1.00 -0.75 4.52 4.85 8aatA1 MET 223 HB2 0.03 0.04 -0.03 -0.04 2.15 2.15 8aatA1 MET 223 HB3 -0.03 0.14 0.19 -0.04 2.03 2.29 8aatA1 MET 223 HG2 -0.06 -0.06 0.01 -0.04 2.63 2.47 8aatA1 MET 223 HG3 0.02 -0.14 -0.05 -0.04 2.56 2.35 8aatA1 MET 223 HE3 -0.10 0.04 -0.03 -0.04 2.10 1.97 8aatA1 ALA 224 H -0.08 0.27 0.05 -0.55 8.40 8.09 8aatA1 ALA 224 HA -0.32 0.10 0.92 -0.75 4.34 4.29 8aatA1 ALA 224 HB3 -0.57 0.02 0.06 -0.04 1.41 0.88 8aatA1 TYR 225 H 0.05 0.11 -0.09 -0.55 8.29 7.81 8aatA1 TYR 225 HA -0.04 0.17 0.80 -0.75 4.56 4.74 8aatA1 TYR 225 HB2 0.09 0.13 -0.04 -0.04 3.06 3.19 8aatA1 TYR 225 HB3 0.18 -0.08 0.07 -0.04 2.98 3.11 8aatA1 TYR 225 HD2 -0.21 0.04 -0.04 -0.04 7.15 6.90 8aatA1 TYR 225 HE2 -0.16 0.02 -0.03 -0.04 6.85 6.64 8aatA1 GLN 226 H -0.01 0.23 -0.14 -0.55 8.47 8.00 8aatA1 GLN 226 HA 0.08 0.03 0.37 -0.75 4.36 4.09 8aatA1 GLN 226 HB2 -0.02 0.04 0.02 -0.04 2.15 2.15 8aatA1 GLN 226 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 8aatA1 GLN 226 HG2 0.04 -0.08 -0.19 -0.04 2.40 2.13 8aatA1 GLN 226 HG3 0.02 -0.04 -0.07 -0.04 2.39 2.26 8aatA1 GLN 226 HE21 -0.02 0.45 -0.02 -0.04 6.97 7.34 8aatA1 GLN 226 HE22 -0.00 0.36 0.09 -0.04 7.69 8.09 8aatA1 GLY 227 H 0.07 0.12 0.13 -0.55 8.43 8.21 8aatA1 GLY 227 HA2 -0.04 -0.09 -0.02 -0.51 4.01 3.35 8aatA1 GLY 227 HA3 -0.06 0.26 0.46 -0.51 4.01 4.16 8aatA1 PHE 228 H 0.26 0.23 -0.73 -0.55 8.34 7.54 8aatA1 PHE 228 HA -0.02 0.23 0.52 -0.75 4.62 4.60 8aatA1 PHE 228 HB2 0.09 -0.02 -0.15 -0.04 3.15 3.03 8aatA1 PHE 228 HB3 0.20 -0.02 -0.07 -0.04 3.06 3.13 8aatA1 PHE 228 HD2 0.05 0.04 -0.22 -0.04 7.28 7.10 8aatA1 PHE 228 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 8aatA1 PHE 228 HZ 0.27 0.01 -0.05 -0.04 7.32 7.51 8aatA1 ALA 229 H 0.20 0.11 -0.05 -0.55 8.40 8.11 8aatA1 ALA 229 HA 0.09 0.11 0.52 -0.75 4.34 4.31 8aatA1 ALA 229 HB3 0.13 -0.02 0.01 -0.04 1.41 1.50 8aatA1 SER 230 H 0.03 -0.11 -0.03 -0.55 8.46 7.80 8aatA1 SER 230 HA -0.03 0.37 0.86 -0.75 4.49 4.94 8aatA1 SER 230 HB2 -0.01 0.12 0.11 -0.04 3.95 4.13 8aatA1 SER 230 HB3 0.02 0.01 -0.03 -0.04 3.93 3.90 8aatA1 GLY 231 H -0.05 0.03 -0.29 -0.55 8.43 7.57 8aatA1 GLY 231 HA2 -0.13 0.29 0.30 -0.51 4.01 3.96 8aatA1 GLY 231 HA3 -0.10 0.16 0.54 -0.51 4.01 4.09 8aatA1 ASP 232 H -0.04 -0.05 -0.35 -0.55 8.40 7.41 8aatA1 ASP 232 HA -0.09 0.21 0.87 -0.75 4.63 4.87 8aatA1 ASP 232 HB2 -0.05 0.22 -0.09 -0.04 2.71 2.75 8aatA1 ASP 232 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.67 8aatA1 ILE 233 H -0.10 0.33 0.10 -0.55 8.25 8.04 8aatA1 ILE 233 HA -0.02 -0.07 0.36 -0.75 4.18 3.69 8aatA1 ILE 233 HB 0.02 0.11 -0.00 -0.04 1.89 1.97 8aatA1 ILE 233 HG12 -0.07 -0.06 0.09 -0.04 1.49 1.41 8aatA1 ILE 233 HG13 -0.02 0.05 -0.14 -0.04 1.21 1.07 8aatA1 ILE 233 HG23 -0.17 0.03 -0.08 -0.04 0.93 0.67 8aatA1 ILE 233 HD13 0.03 0.04 -0.02 -0.04 0.88 0.88 8aatA1 ASN 234 H -0.02 0.09 -0.19 -0.55 8.53 7.86 8aatA1 ASN 234 HA 0.01 0.22 0.49 -0.75 4.76 4.72 8aatA1 ASN 234 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 8aatA1 ASN 234 HB3 0.04 0.09 -0.04 -0.04 2.79 2.83 8aatA1 ASN 234 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.02 8aatA1 ASN 234 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 8aatA1 ARG 235 H 0.02 0.06 -0.16 -0.55 8.46 7.83 8aatA1 ARG 235 HA 0.09 0.12 0.48 -0.75 4.34 4.28 8aatA1 ARG 235 HB2 -0.00 0.01 0.08 -0.04 1.90 1.95 8aatA1 ARG 235 HB3 0.01 0.02 0.11 -0.04 1.80 1.89 8aatA1 ARG 235 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.61 8aatA1 ARG 235 HG3 -0.05 0.04 0.03 -0.04 1.67 1.66 8aatA1 ARG 235 HD2 0.00 -0.09 -0.03 -0.04 3.22 3.06 8aatA1 ARG 235 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 8aatA1 ASP 236 H 0.04 0.42 -0.09 -0.55 8.40 8.21 8aatA1 ASP 236 HA 0.10 0.11 0.46 -0.75 4.63 4.54 8aatA1 ASP 236 HB2 0.04 0.05 0.12 -0.04 2.71 2.88 8aatA1 ASP 236 HB3 0.09 -0.00 0.03 -0.04 2.70 2.77 8aatA1 ALA 237 H 0.03 0.27 -0.50 -0.55 8.40 7.65 8aatA1 ALA 237 HA -0.09 0.07 0.70 -0.75 4.34 4.26 8aatA1 ALA 237 HB3 -0.08 0.05 0.13 -0.04 1.41 1.46 8aatA1 TRP 238 H 0.16 0.30 -0.52 -0.55 7.97 7.37 8aatA1 TRP 238 HA -0.09 0.09 0.36 -0.75 4.62 4.22 8aatA1 TRP 238 HB2 -0.05 0.05 0.21 -0.04 3.23 3.40 8aatA1 TRP 238 HB3 -0.08 0.01 0.13 -0.04 3.23 3.24 8aatA1 TRP 238 HD1 -0.03 0.01 -0.01 -0.04 7.22 7.16 8aatA1 TRP 238 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.15 8aatA1 TRP 238 HE3 -0.18 -0.00 -0.18 -0.04 7.59 7.20 8aatA1 TRP 238 HZ2 -0.13 0.04 -0.04 -0.04 7.44 7.27 8aatA1 TRP 238 HZ3 0.07 -0.02 -0.06 -0.04 7.13 7.08 8aatA1 TRP 238 HH2 -0.37 0.05 -0.05 -0.04 7.19 6.78 8aatA1 ALA 239 H -0.11 0.23 -0.10 -0.55 8.40 7.88 8aatA1 ALA 239 HA -0.59 0.06 0.43 -0.75 4.34 3.49 8aatA1 ALA 239 HB3 -1.62 0.05 0.05 -0.04 1.41 -0.15 8aatA1 LEU 240 H -0.58 0.16 -0.25 -0.55 8.37 7.14 8aatA1 LEU 240 HA -1.53 0.06 0.41 -0.75 4.35 2.54 8aatA1 LEU 240 HB2 -1.00 -0.07 0.05 -0.04 1.64 0.58 8aatA1 LEU 240 HB3 -0.48 0.11 0.13 -0.04 1.64 1.35 8aatA1 LEU 240 HG -0.39 0.09 -0.37 -0.04 1.64 0.93 8aatA1 LEU 240 HD13 -0.56 -0.02 -0.06 -0.04 0.93 0.26 8aatA1 LEU 240 HD23 -0.24 0.01 -0.09 -0.04 0.89 0.53 8aatA1 ARG 241 H -0.39 0.55 -0.08 -0.55 8.46 7.99 8aatA1 ARG 241 HA -0.24 0.02 0.41 -0.75 4.34 3.77 8aatA1 ARG 241 HB2 -0.34 0.09 0.11 -0.04 1.90 1.73 8aatA1 ARG 241 HB3 -0.22 -0.06 0.03 -0.04 1.80 1.50 8aatA1 ARG 241 HG2 -0.19 -0.01 0.09 -0.04 1.67 1.52 8aatA1 ARG 241 HG3 -0.22 0.17 0.12 -0.04 1.67 1.71 8aatA1 ARG 241 HD2 -0.10 -0.07 -0.14 -0.04 3.22 2.87 8aatA1 ARG 241 HD3 -0.12 -0.03 -0.08 -0.04 3.22 2.95 8aatA1 HIS 242 H -0.52 0.42 -0.21 -0.55 8.41 7.55 8aatA1 HIS 242 HA -0.43 0.02 0.44 -0.75 4.63 3.90 8aatA1 HIS 242 HB2 -1.73 0.02 0.06 -0.04 3.26 1.58 8aatA1 HIS 242 HB3 -0.65 0.07 0.10 -0.04 3.20 2.69 8aatA1 HIS 242 HD2 -0.02 0.04 -0.19 -0.04 6.97 6.76 8aatA1 HIS 242 HE1 0.04 0.00 -0.01 -0.04 7.75 7.73 8aatA1 PHE 243 H 0.06 0.44 -0.21 -0.55 8.34 8.07 8aatA1 PHE 243 HA -0.14 0.04 0.42 -0.75 4.62 4.19 8aatA1 PHE 243 HB2 -0.15 0.12 0.19 -0.04 3.15 3.27 8aatA1 PHE 243 HB3 0.03 0.02 -0.05 -0.04 3.06 3.02 8aatA1 PHE 243 HD2 0.11 0.07 -0.01 -0.04 7.28 7.41 8aatA1 PHE 243 HE2 0.35 0.00 -0.08 -0.04 7.38 7.62 8aatA1 PHE 243 HZ 0.48 -0.06 -0.22 -0.04 7.32 7.47 8aatA1 ILE 244 H -0.08 0.40 -0.10 -0.55 8.25 7.93 8aatA1 ILE 244 HA -0.03 0.43 0.49 -0.75 4.18 4.31 8aatA1 ILE 244 HB -0.13 0.10 0.14 -0.04 1.89 1.96 8aatA1 ILE 244 HG12 -0.05 -0.03 0.09 -0.04 1.49 1.47 8aatA1 ILE 244 HG13 -0.10 0.08 0.10 -0.04 1.21 1.25 8aatA1 ILE 244 HG23 -0.06 -0.03 -0.09 -0.04 0.93 0.71 8aatA1 ILE 244 HD13 -0.14 -0.04 -0.11 -0.04 0.88 0.55 8aatA1 GLU 245 H -0.19 0.34 -0.35 -0.55 8.60 7.86 8aatA1 GLU 245 HA -0.10 -0.00 0.51 -0.75 4.29 3.94 8aatA1 GLU 245 HB2 -0.14 -0.05 0.12 -0.04 2.09 1.98 8aatA1 GLU 245 HB3 -0.26 0.14 0.19 -0.04 1.99 2.01 8aatA1 GLU 245 HG2 -0.16 0.05 -0.27 -0.04 2.34 1.93 8aatA1 GLU 245 HG3 -0.08 -0.05 0.03 -0.04 2.34 2.20 8aatA1 GLN 246 H -0.26 0.35 -0.29 -0.55 8.47 7.73 8aatA1 GLN 246 HA -0.16 0.04 0.51 -0.75 4.36 3.99 8aatA1 GLN 246 HB2 -0.30 0.11 0.14 -0.04 2.15 2.05 8aatA1 GLN 246 HB3 -0.20 -0.04 0.11 -0.04 2.02 1.85 8aatA1 GLN 246 HG2 -0.76 0.23 0.08 -0.04 2.40 1.91 8aatA1 GLN 246 HG3 -0.45 -0.10 -0.01 -0.04 2.39 1.79 8aatA1 GLN 246 HE21 -0.06 -0.04 -0.05 -0.04 6.97 6.78 8aatA1 GLN 246 HE22 -0.27 -0.02 -0.10 -0.04 7.69 7.26 8aatA1 GLY 247 H -0.09 0.18 -0.85 -0.55 8.43 7.13 8aatA1 GLY 247 HA2 -0.04 0.02 0.17 -0.51 4.01 3.65 8aatA1 GLY 247 HA3 -0.05 0.08 0.54 -0.51 4.01 4.07 8aatA1 ILE 248 H -0.05 0.42 -0.03 -0.55 8.25 8.05 8aatA1 ILE 248 HA 0.02 0.15 0.65 -0.75 4.18 4.24 8aatA1 ILE 248 HB 0.11 -0.08 -0.11 -0.04 1.89 1.76 8aatA1 ILE 248 HG12 -0.03 0.06 -0.14 -0.04 1.49 1.33 8aatA1 ILE 248 HG13 -0.08 0.02 -0.33 -0.04 1.21 0.78 8aatA1 ILE 248 HG23 0.20 0.00 -0.20 -0.04 0.93 0.89 8aatA1 ILE 248 HD13 -0.34 0.00 -0.00 -0.04 0.88 0.50 8aatA1 ASP 249 H 0.04 0.26 0.05 -0.55 8.40 8.20 8aatA1 ASP 249 HA 0.02 0.01 0.62 -0.75 4.63 4.52 8aatA1 ASP 249 HB2 0.04 -0.02 0.16 -0.04 2.71 2.86 8aatA1 ASP 249 HB3 0.03 0.25 0.03 -0.04 2.70 2.97 8aatA1 VAL 250 H 0.04 0.12 0.09 -0.55 8.24 7.93 8aatA1 VAL 250 HA 0.09 0.19 0.69 -0.75 4.13 4.35 8aatA1 VAL 250 HB 0.23 0.11 0.15 -0.04 2.12 2.57 8aatA1 VAL 250 HG13 0.19 0.03 -0.11 -0.04 0.97 1.04 8aatA1 VAL 250 HG23 -0.04 -0.04 -0.20 -0.04 0.95 0.64 8aatA1 VAL 251 H 0.03 0.58 0.46 -0.55 8.24 8.76 8aatA1 VAL 251 HA -0.23 0.21 0.90 -0.75 4.13 4.25 8aatA1 VAL 251 HB -0.32 0.02 0.20 -0.04 2.12 1.98 8aatA1 VAL 251 HG13 0.01 0.00 -0.06 -0.04 0.97 0.89 8aatA1 VAL 251 HG23 -0.54 -0.00 -0.07 -0.04 0.95 0.30 8aatA1 LEU 252 H -0.42 0.59 0.37 -0.55 8.37 8.37 8aatA1 LEU 252 HA 0.23 0.30 0.85 -0.75 4.35 4.98 8aatA1 LEU 252 HB2 -0.01 0.05 -0.26 -0.04 1.64 1.38 8aatA1 LEU 252 HB3 -0.13 0.02 -0.06 -0.04 1.64 1.43 8aatA1 LEU 252 HG -0.01 -0.03 -0.52 -0.04 1.64 1.04 8aatA1 LEU 252 HD13 0.02 0.03 -0.06 -0.04 0.93 0.88 8aatA1 LEU 252 HD23 -0.11 -0.01 -0.20 -0.04 0.89 0.53 8aatA1 SER 253 H 0.25 0.56 0.37 -0.55 8.46 9.09 8aatA1 SER 253 HA 0.23 0.31 0.99 -0.75 4.49 5.26 8aatA1 SER 253 HB2 0.45 0.09 -0.16 -0.04 3.95 4.29 8aatA1 SER 253 HB3 0.22 -0.08 0.13 -0.04 3.93 4.17 8aatA1 GLN 254 H 0.07 0.69 0.33 -0.55 8.47 9.01 8aatA1 GLN 254 HA -0.10 0.35 1.05 -0.75 4.36 4.90 8aatA1 GLN 254 HB2 -0.03 -0.05 0.02 -0.04 2.15 2.05 8aatA1 GLN 254 HB3 -0.28 -0.00 -0.05 -0.04 2.02 1.64 8aatA1 GLN 254 HG2 -0.12 0.01 -0.04 -0.04 2.40 2.21 8aatA1 GLN 254 HG3 -0.06 -0.02 -0.32 -0.04 2.39 1.95 8aatA1 GLN 254 HE21 -0.07 0.27 -0.03 -0.04 6.97 7.10 8aatA1 GLN 254 HE22 -0.16 -0.06 -0.08 -0.04 7.69 7.35 8aatA1 SER 255 H -0.25 0.49 0.34 -0.55 8.46 8.49 8aatA1 SER 255 HA -0.06 0.15 0.95 -0.75 4.49 4.79 8aatA1 SER 255 HB2 -0.17 -0.02 0.04 -0.04 3.95 3.77 8aatA1 SER 255 HB3 -0.29 0.08 0.22 -0.04 3.93 3.90 8aatA1 TYR 256 H 0.07 0.49 0.29 -0.55 8.29 8.58 8aatA1 TYR 256 HA -0.06 0.20 0.81 -0.75 4.56 4.76 8aatA1 TYR 256 HB2 -0.05 0.11 0.00 -0.04 3.06 3.08 8aatA1 TYR 256 HB3 -0.09 -0.03 0.09 -0.04 2.98 2.90 8aatA1 TYR 256 HD2 -0.01 0.02 -0.28 -0.04 7.15 6.83 8aatA1 TYR 256 HE2 -0.08 0.04 -0.21 -0.04 6.85 6.55 8aatA1 ALA 257 H -0.15 0.10 0.06 -0.55 8.40 7.86 8aatA1 ALA 257 HA -0.30 -0.01 0.39 -0.75 4.34 3.67 8aatA1 ALA 257 HB3 -0.20 0.05 0.13 -0.04 1.41 1.35 8aatA1 LYS 258 H -0.35 0.12 -0.15 -0.55 8.42 7.49 8aatA1 LYS 258 HA -0.44 0.22 0.97 -0.75 4.32 4.32 8aatA1 LYS 258 HB2 -0.53 0.13 0.15 -0.04 1.87 1.59 8aatA1 LYS 258 HB3 -0.83 0.07 0.04 -0.04 1.79 1.02 8aatA1 LYS 258 HG2 -0.03 0.09 0.02 -0.04 1.46 1.50 8aatA1 LYS 258 HG3 -0.17 -0.08 -0.19 -0.04 1.46 0.98 8aatA1 LYS 258 HD2 -0.53 -0.08 0.08 -0.04 1.69 1.11 8aatA1 LYS 258 HD3 -1.05 0.06 -0.00 -0.04 1.68 0.66 8aatA1 LYS 258 HE2 0.09 0.16 0.03 -0.04 2.99 3.22 8aatA1 LYS 258 HE3 -0.07 -0.08 0.01 -0.04 2.99 2.81 8aatA1 ASN 259 H -0.09 0.11 0.00 -0.55 8.53 8.00 8aatA1 ASN 259 HA 0.33 0.14 0.45 -0.75 4.76 4.92 8aatA1 ASN 259 HB2 0.37 0.09 0.07 -0.04 2.88 3.36 8aatA1 ASN 259 HB3 0.18 -0.12 -0.03 -0.04 2.79 2.77 8aatA1 ASN 259 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 8aatA1 ASN 259 HD22 0.20 0.53 0.12 -0.04 7.74 8.55 8aatA1 MET 260 H 0.05 0.05 -0.39 -0.55 8.47 7.63 8aatA1 MET 260 HA 0.27 0.23 0.83 -0.75 4.52 5.10 8aatA1 MET 260 HB2 0.02 0.07 0.04 -0.04 2.15 2.25 8aatA1 MET 260 HB3 -0.09 -0.01 0.05 -0.04 2.03 1.94 8aatA1 MET 260 HG2 -0.55 0.09 -0.10 -0.04 2.63 2.03 8aatA1 MET 260 HG3 0.04 -0.06 -0.23 -0.04 2.56 2.26 8aatA1 MET 260 HE3 -1.16 0.02 -0.07 -0.04 2.10 0.84 8aatA1 GLY 261 H -0.08 0.01 -0.40 -0.55 8.43 7.41 8aatA1 GLY 261 HA2 -0.29 0.18 0.46 -0.51 4.01 3.86 8aatA1 GLY 261 HA3 0.11 0.12 0.48 -0.51 4.01 4.22 8aatA1 LEU 262 H -0.19 0.20 -0.08 -0.55 8.37 7.76 8aatA1 LEU 262 HA -0.02 0.21 0.59 -0.75 4.35 4.38 8aatA1 LEU 262 HB2 -0.06 0.05 -0.10 -0.04 1.64 1.49 8aatA1 LEU 262 HB3 -0.06 -0.13 0.04 -0.04 1.64 1.45 8aatA1 LEU 262 HG -0.07 0.14 -0.25 -0.04 1.64 1.43 8aatA1 LEU 262 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 8aatA1 LEU 262 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.75 8aatA1 TYR 263 H -0.46 0.32 -0.22 -0.55 8.29 7.38 8aatA1 TYR 263 HA 0.01 -0.10 0.41 -0.75 4.56 4.13 8aatA1 TYR 263 HB2 0.03 0.01 0.08 -0.04 3.06 3.13 8aatA1 TYR 263 HB3 0.03 0.04 0.03 -0.04 2.98 3.04 8aatA1 TYR 263 HD2 0.04 0.04 -0.01 -0.04 7.15 7.18 8aatA1 TYR 263 HE2 0.08 0.05 0.10 -0.04 6.85 7.04 8aatA1 GLY 264 H 0.16 0.16 -0.01 -0.55 8.43 8.19 8aatA1 GLY 264 HA2 0.06 0.07 0.42 -0.51 4.01 4.05 8aatA1 GLY 264 HA3 0.05 0.07 0.33 -0.51 4.01 3.95 8aatA1 GLU 265 H 0.01 0.86 -0.06 -0.55 8.60 8.86 8aatA1 GLU 265 HA -0.03 0.16 0.64 -0.75 4.29 4.31 8aatA1 GLU 265 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.03 8aatA1 GLU 265 HB3 -0.07 -0.18 0.07 -0.04 1.99 1.77 8aatA1 GLU 265 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.24 8aatA1 GLU 265 HG3 -0.04 -0.00 -0.02 -0.04 2.34 2.24 8aatA1 ARG 266 H -0.01 0.31 -0.20 -0.55 8.46 8.01 8aatA1 ARG 266 HA -0.02 -0.03 0.26 -0.75 4.34 3.80 8aatA1 ARG 266 HB2 -0.07 0.15 0.15 -0.04 1.90 2.09 8aatA1 ARG 266 HB3 -0.04 -0.12 -0.05 -0.04 1.80 1.54 8aatA1 ARG 266 HG2 -0.03 0.12 -0.55 -0.04 1.67 1.17 8aatA1 ARG 266 HG3 -0.04 0.04 -0.11 -0.04 1.67 1.52 8aatA1 ARG 266 HD2 0.01 0.14 0.05 -0.04 3.22 3.38 8aatA1 ARG 266 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 8aatA1 ALA 267 H -0.02 0.06 -0.05 -0.55 8.40 7.84 8aatA1 ALA 267 HA -0.13 0.33 0.89 -0.75 4.34 4.68 8aatA1 ALA 267 HB3 -0.21 -0.03 -0.18 -0.04 1.41 0.95 8aatA1 GLY 268 H 0.14 0.56 0.30 -0.55 8.43 8.88 8aatA1 GLY 268 HA2 0.37 0.02 0.31 -0.51 4.01 4.20 8aatA1 GLY 268 HA3 0.15 -0.02 0.14 -0.51 4.01 3.77 8aatA1 ALA 269 H 0.16 0.43 0.23 -0.55 8.40 8.67 8aatA1 ALA 269 HA 0.22 0.21 0.78 -0.75 4.34 4.80 8aatA1 ALA 269 HB3 0.12 0.01 -0.23 -0.04 1.41 1.27 8aatA1 PHE 270 H 0.22 0.80 0.32 -0.55 8.34 9.13 8aatA1 PHE 270 HA 0.06 0.26 1.05 -0.75 4.62 5.23 8aatA1 PHE 270 HB2 0.08 -0.04 0.04 -0.04 3.15 3.20 8aatA1 PHE 270 HB3 0.04 -0.00 0.08 -0.04 3.06 3.13 8aatA1 PHE 270 HD2 0.01 -0.05 -0.14 -0.04 7.28 7.06 8aatA1 PHE 270 HE2 -0.38 -0.01 -0.13 -0.04 7.38 6.82 8aatA1 PHE 270 HZ -0.11 0.05 -0.05 -0.04 7.32 7.16 8aatA1 THR 271 H -0.65 0.69 0.39 -0.55 8.28 8.17 8aatA1 THR 271 HA -0.27 0.37 1.21 -0.75 4.39 4.95 8aatA1 THR 271 HB -0.19 -0.06 -0.05 -0.04 4.32 3.98 8aatA1 THR 271 HG23 -0.06 -0.00 -0.35 -0.04 1.22 0.77 8aatA1 VAL 272 H -0.22 0.58 0.33 -0.55 8.24 8.37 8aatA1 VAL 272 HA -0.25 0.18 0.95 -0.75 4.13 4.26 8aatA1 VAL 272 HB -0.16 -0.07 0.08 -0.04 2.12 1.93 8aatA1 VAL 272 HG13 0.01 0.03 -0.21 -0.04 0.97 0.75 8aatA1 VAL 272 HG23 -0.30 0.00 -0.15 -0.04 0.95 0.46 8aatA1 ILE 273 H -0.05 0.66 0.22 -0.55 8.25 8.53 8aatA1 ILE 273 HA 0.02 0.04 0.79 -0.75 4.18 4.28 8aatA1 ILE 273 HB 0.00 -0.04 0.15 -0.04 1.89 1.96 8aatA1 ILE 273 HG12 -0.05 0.07 -0.14 -0.04 1.49 1.32 8aatA1 ILE 273 HG13 -0.04 -0.06 -0.02 -0.04 1.21 1.06 8aatA1 ILE 273 HG23 0.01 0.02 -0.08 -0.04 0.93 0.85 8aatA1 ILE 273 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 8aatA1 CYS 274 H 0.01 0.74 0.37 -0.55 8.50 9.07 8aatA1 CYS 274 HA 0.02 0.16 0.77 -0.75 4.58 4.78 8aatA1 CYS 274 HB2 -0.03 0.18 -0.09 -0.04 2.97 2.99 8aatA1 CYS 274 HB3 -0.01 -0.27 0.04 -0.04 2.97 2.69 8aatA1 ARG 275 H 0.01 0.07 0.15 -0.55 8.46 8.14 8aatA1 ARG 275 HA 0.01 0.15 0.50 -0.75 4.34 4.24 8aatA1 ARG 275 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 8aatA1 ARG 275 HB3 0.01 -0.10 0.09 -0.04 1.80 1.76 8aatA1 ARG 275 HG2 0.01 0.06 0.09 -0.04 1.67 1.78 8aatA1 ARG 275 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 8aatA1 ARG 275 HD2 0.00 -0.08 -0.05 -0.04 3.22 3.06 8aatA1 ARG 275 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.13 8aatA1 ASP 276 H -0.01 0.11 0.08 -0.55 8.40 8.03 8aatA1 ASP 276 HA -0.02 0.26 0.52 -0.75 4.63 4.63 8aatA1 ASP 276 HB2 -0.02 -0.06 0.16 -0.04 2.71 2.75 8aatA1 ASP 276 HB3 -0.01 0.23 -0.04 -0.04 2.70 2.83 8aatA1 ALA 277 H -0.05 0.27 0.11 -0.55 8.40 8.18 8aatA1 ALA 277 HA -0.10 0.29 0.46 -0.75 4.34 4.23 8aatA1 ALA 277 HB3 -0.08 0.06 0.11 -0.04 1.41 1.46 8aatA1 GLU 278 H -0.04 0.07 -0.20 -0.55 8.60 7.88 8aatA1 GLU 278 HA -0.04 0.14 0.43 -0.75 4.29 4.07 8aatA1 GLU 278 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.05 8aatA1 GLU 278 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.92 8aatA1 GLU 278 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 8aatA1 GLU 278 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 8aatA1 GLU 279 H -0.03 0.07 -0.11 -0.55 8.60 7.99 8aatA1 GLU 279 HA -0.02 0.08 0.38 -0.75 4.29 3.98 8aatA1 GLU 279 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 8aatA1 GLU 279 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 8aatA1 GLU 279 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 8aatA1 GLU 279 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 8aatA1 ALA 280 H -0.06 0.32 -0.46 -0.55 8.40 7.65 8aatA1 ALA 280 HA -0.07 0.01 0.25 -0.75 4.34 3.78 8aatA1 ALA 280 HB3 -0.14 0.09 -0.11 -0.04 1.41 1.21 8aatA1 LYS 281 H -0.07 0.42 -0.23 -0.55 8.42 7.98 8aatA1 LYS 281 HA -0.07 0.02 0.42 -0.75 4.32 3.94 8aatA1 LYS 281 HB2 -0.05 0.15 0.17 -0.04 1.87 2.11 8aatA1 LYS 281 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 8aatA1 LYS 281 HG2 -0.07 0.31 0.18 -0.04 1.46 1.83 8aatA1 LYS 281 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.37 8aatA1 LYS 281 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 8aatA1 LYS 281 HD3 -0.06 -0.05 0.07 -0.04 1.68 1.59 8aatA1 LYS 281 HE2 -0.12 -0.03 -0.11 -0.04 2.99 2.68 8aatA1 LYS 281 HE3 -0.12 0.05 0.03 -0.04 2.99 2.92 8aatA1 ARG 282 H -0.04 0.35 -0.21 -0.55 8.46 8.01 8aatA1 ARG 282 HA -0.03 0.05 0.48 -0.75 4.34 4.08 8aatA1 ARG 282 HB2 -0.03 0.11 0.15 -0.04 1.90 2.10 8aatA1 ARG 282 HB3 -0.04 0.00 0.03 -0.04 1.80 1.76 8aatA1 ARG 282 HG2 -0.02 -0.02 0.00 -0.04 1.67 1.58 8aatA1 ARG 282 HG3 -0.03 0.12 -0.01 -0.04 1.67 1.72 8aatA1 ARG 282 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 8aatA1 ARG 282 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 8aatA1 VAL 283 H -0.04 0.57 -0.04 -0.55 8.24 8.18 8aatA1 VAL 283 HA -0.03 0.05 0.40 -0.75 4.13 3.79 8aatA1 VAL 283 HB -0.05 0.08 0.11 -0.04 2.12 2.22 8aatA1 VAL 283 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 8aatA1 VAL 283 HG23 0.06 0.03 -0.00 -0.04 0.95 1.00 8aatA1 GLU 284 H -0.07 0.58 -0.24 -0.55 8.60 8.33 8aatA1 GLU 284 HA -0.06 -0.01 0.36 -0.75 4.29 3.82 8aatA1 GLU 284 HB2 -0.08 0.05 0.09 -0.04 2.09 2.11 8aatA1 GLU 284 HB3 -0.06 0.12 0.11 -0.04 1.99 2.13 8aatA1 GLU 284 HG2 -0.03 -0.03 -0.19 -0.04 2.34 2.04 8aatA1 GLU 284 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 8aatA1 SER 285 H -0.03 0.44 -0.32 -0.55 8.46 7.99 8aatA1 SER 285 HA -0.01 -0.00 0.51 -0.75 4.49 4.23 8aatA1 SER 285 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.95 8aatA1 SER 285 HB3 -0.02 0.11 0.18 -0.04 3.93 4.16 8aatA1 GLN 286 H -0.02 0.44 -0.18 -0.55 8.47 8.17 8aatA1 GLN 286 HA 0.09 0.04 0.51 -0.75 4.36 4.24 8aatA1 GLN 286 HB2 -0.08 0.11 0.14 -0.04 2.15 2.28 8aatA1 GLN 286 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 8aatA1 GLN 286 HG2 -0.09 0.08 0.04 -0.04 2.40 2.39 8aatA1 GLN 286 HG3 -0.43 0.00 -0.01 -0.04 2.39 1.91 8aatA1 GLN 286 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.98 8aatA1 GLN 286 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 8aatA1 LEU 287 H 0.01 0.44 -0.14 -0.55 8.37 8.14 8aatA1 LEU 287 HA 0.11 0.07 0.45 -0.75 4.35 4.23 8aatA1 LEU 287 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 8aatA1 LEU 287 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.49 8aatA1 LEU 287 HG -0.39 0.09 -0.05 -0.04 1.64 1.26 8aatA1 LEU 287 HD13 -0.12 -0.03 -0.18 -0.04 0.93 0.57 8aatA1 LEU 287 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 8aatA1 LYS 288 H 0.01 0.43 -0.29 -0.55 8.42 8.02 8aatA1 LYS 288 HA -0.01 -0.01 0.41 -0.75 4.32 3.96 8aatA1 LYS 288 HB2 -0.00 0.20 0.20 -0.04 1.87 2.22 8aatA1 LYS 288 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 8aatA1 LYS 288 HG2 -0.00 -0.10 0.01 -0.04 1.46 1.32 8aatA1 LYS 288 HG3 -0.01 0.44 0.13 -0.04 1.46 1.98 8aatA1 LYS 288 HD2 -0.01 -0.14 0.06 -0.04 1.69 1.57 8aatA1 LYS 288 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 8aatA1 LYS 288 HE2 -0.01 0.08 0.03 -0.04 2.99 3.05 8aatA1 LYS 288 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 8aatA1 ILE 289 H 0.04 0.40 -0.23 -0.55 8.25 7.92 8aatA1 ILE 289 HA 0.01 -0.01 0.43 -0.75 4.18 3.86 8aatA1 ILE 289 HB 0.09 0.12 0.16 -0.04 1.89 2.22 8aatA1 ILE 289 HG12 0.02 -0.06 0.05 -0.04 1.49 1.46 8aatA1 ILE 289 HG13 0.02 0.00 0.07 -0.04 1.21 1.27 8aatA1 ILE 289 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.87 8aatA1 ILE 289 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 8aatA1 LEU 290 H 0.07 0.25 -0.43 -0.55 8.37 7.72 8aatA1 LEU 290 HA 0.03 0.07 0.46 -0.75 4.35 4.16 8aatA1 LEU 290 HB2 0.15 0.15 0.18 -0.04 1.64 2.08 8aatA1 LEU 290 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.62 8aatA1 LEU 290 HG 0.24 0.03 -0.06 -0.04 1.64 1.81 8aatA1 LEU 290 HD13 0.13 -0.05 -0.17 -0.04 0.93 0.80 8aatA1 LEU 290 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 8aatA1 ILE 291 H -0.04 0.46 -0.10 -0.55 8.25 8.02 8aatA1 ILE 291 HA -0.24 0.01 0.48 -0.75 4.18 3.68 8aatA1 ILE 291 HB -0.10 0.09 0.12 -0.04 1.89 1.96 8aatA1 ILE 291 HG12 -0.03 -0.10 -0.03 -0.04 1.49 1.28 8aatA1 ILE 291 HG13 -0.02 0.11 0.04 -0.04 1.21 1.30 8aatA1 ILE 291 HG23 -0.46 0.01 -0.24 -0.04 0.93 0.20 8aatA1 ILE 291 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.75 8aatA1 ARG 292 H -0.11 0.51 -0.07 -0.55 8.46 8.24 8aatA1 ARG 292 HA -0.17 0.00 0.52 -0.75 4.34 3.93 8aatA1 ARG 292 HB2 -0.08 0.07 0.18 -0.04 1.90 2.03 8aatA1 ARG 292 HB3 -0.06 0.09 0.10 -0.04 1.80 1.88 8aatA1 ARG 292 HG2 -0.09 -0.04 -0.01 -0.04 1.67 1.49 8aatA1 ARG 292 HG3 -0.10 0.02 0.14 -0.04 1.67 1.69 8aatA1 ARG 292 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 8aatA1 ARG 292 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.07 8aatA1 PRO 293 HA -0.05 0.06 0.47 -0.51 4.44 4.41 8aatA1 PRO 293 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 8aatA1 PRO 293 HB3 -0.03 -0.04 0.09 -0.04 2.02 2.00 8aatA1 PRO 293 HG2 -0.02 0.11 0.06 -0.04 2.03 2.14 8aatA1 PRO 293 HG3 -0.03 -0.05 0.05 -0.04 2.03 1.95 8aatA1 PRO 293 HD2 -0.07 0.34 -0.54 -0.04 3.68 3.37 8aatA1 PRO 293 HD3 -0.06 0.05 -0.02 -0.04 3.65 3.58 8aatA1 MET 294 H -0.18 0.35 -0.70 -0.55 8.47 7.39 8aatA1 MET 294 HA -0.01 0.12 0.77 -0.75 4.52 4.64 8aatA1 MET 294 HB2 -0.26 0.14 0.20 -0.04 2.15 2.19 8aatA1 MET 294 HB3 0.03 -0.12 -0.04 -0.04 2.03 1.86 8aatA1 MET 294 HG2 0.03 -0.06 0.02 -0.04 2.63 2.58 8aatA1 MET 294 HG3 -0.02 0.13 -0.06 -0.04 2.56 2.56 8aatA1 MET 294 HE3 0.13 -0.04 -0.08 -0.04 2.10 2.08 8aatA1 TYR 295 H -0.43 0.26 0.18 -0.55 8.29 7.75 8aatA1 TYR 295 HA -0.01 0.12 0.52 -0.75 4.56 4.43 8aatA1 TYR 295 HB2 -0.01 -0.02 0.17 -0.04 3.06 3.16 8aatA1 TYR 295 HB3 -0.01 0.08 -0.03 -0.04 2.98 2.98 8aatA1 TYR 295 HD2 -0.01 0.11 -0.39 -0.04 7.15 6.83 8aatA1 TYR 295 HE2 0.01 -0.01 -0.24 -0.04 6.85 6.56 8aatA1 SER 296 H -0.24 0.26 0.25 -0.55 8.46 8.18 8aatA1 SER 296 HA -0.15 -0.04 0.58 -0.75 4.49 4.12 8aatA1 SER 296 HB2 -0.08 0.04 -0.06 -0.04 3.95 3.81 8aatA1 SER 296 HB3 -0.06 0.17 0.07 -0.04 3.93 4.06 8aatA1 ASN 297 H 0.10 0.68 0.26 -0.55 8.53 9.02 8aatA1 ASN 297 HA 0.07 0.16 0.51 -0.75 4.76 4.75 8aatA1 ASN 297 HB2 0.04 0.08 -0.04 -0.04 2.88 2.92 8aatA1 ASN 297 HB3 -0.06 0.02 -0.13 -0.04 2.79 2.58 8aatA1 ASN 297 HD21 -0.93 -0.05 -0.05 -0.04 7.03 5.96 8aatA1 ASN 297 HD22 -0.35 0.03 -0.23 -0.04 7.74 7.15 8aatA1 PRO 298 HA 0.02 0.17 0.60 -0.51 4.44 4.72 8aatA1 PRO 298 HB2 -0.00 0.02 -0.09 -0.04 2.28 2.16 8aatA1 PRO 298 HB3 0.14 0.05 -0.14 -0.04 2.02 2.04 8aatA1 PRO 298 HG2 0.04 -0.14 -0.05 -0.04 2.03 1.85 8aatA1 PRO 298 HG3 0.10 0.05 -0.12 -0.04 2.03 2.02 8aatA1 PRO 298 HD2 0.08 0.15 0.08 -0.04 3.68 3.95 8aatA1 PRO 298 HD3 0.15 0.45 0.16 -0.04 3.65 4.37 8aatA1 PRO 299 HA -0.02 0.03 0.53 -0.51 4.44 4.47 8aatA1 PRO 299 HB2 -0.07 -0.05 0.09 -0.04 2.28 2.21 8aatA1 PRO 299 HB3 -0.05 0.08 0.15 -0.04 2.02 2.15 8aatA1 PRO 299 HG2 -0.11 0.11 0.20 -0.04 2.03 2.19 8aatA1 PRO 299 HG3 -0.11 0.04 0.12 -0.04 2.03 2.04 8aatA1 PRO 299 HD2 -0.13 0.07 0.15 -0.04 3.68 3.74 8aatA1 PRO 299 HD3 -0.16 0.21 0.19 -0.04 3.65 3.85 8aatA1 MET 300 H -0.03 0.20 0.22 -0.55 8.47 8.30 8aatA1 MET 300 HA -0.10 0.08 0.64 -0.75 4.52 4.39 8aatA1 MET 300 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.11 8aatA1 MET 300 HB3 -0.01 0.14 0.10 -0.04 2.03 2.22 8aatA1 MET 300 HG2 -0.04 -0.13 0.08 -0.04 2.63 2.50 8aatA1 MET 300 HG3 -0.05 -0.03 -0.23 -0.04 2.56 2.22 8aatA1 MET 300 HE3 -0.01 -0.00 -0.11 -0.04 2.10 1.93 8aatA1 ASN 301 H -0.07 0.16 0.01 -0.55 8.53 8.09 8aatA1 ASN 301 HA -0.08 0.11 0.44 -0.75 4.76 4.48 8aatA1 ASN 301 HB2 -0.05 0.06 0.12 -0.04 2.88 2.97 8aatA1 ASN 301 HB3 -0.06 0.02 0.08 -0.04 2.79 2.79 8aatA1 ASN 301 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.93 8aatA1 ASN 301 HD22 -0.04 -0.00 -0.06 -0.04 7.74 7.59 8aatA1 GLY 302 H -0.12 0.29 -0.10 -0.55 8.43 7.96 8aatA1 GLY 302 HA2 -0.14 0.04 0.35 -0.51 4.01 3.75 8aatA1 GLY 302 HA3 -0.16 0.12 0.09 -0.51 4.01 3.54 8aatA1 ALA 303 H -0.31 0.29 -0.31 -0.55 8.40 7.52 8aatA1 ALA 303 HA -0.98 -0.01 0.46 -0.75 4.34 3.05 8aatA1 ALA 303 HB3 -0.62 0.05 0.09 -0.04 1.41 0.89 8aatA1 ARG 304 H -0.18 0.54 -0.16 -0.55 8.46 8.11 8aatA1 ARG 304 HA -0.08 -0.01 0.39 -0.75 4.34 3.89 8aatA1 ARG 304 HB2 -0.09 0.14 0.17 -0.04 1.90 2.07 8aatA1 ARG 304 HB3 -0.07 -0.02 -0.06 -0.04 1.80 1.62 8aatA1 ARG 304 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.55 8aatA1 ARG 304 HG3 -0.07 0.07 0.04 -0.04 1.67 1.66 8aatA1 ARG 304 HD2 -0.05 -0.05 -0.15 -0.04 3.22 2.93 8aatA1 ARG 304 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 8aatA1 ILE 305 H -0.14 0.47 -0.19 -0.55 8.25 7.84 8aatA1 ILE 305 HA -0.09 0.06 0.42 -0.75 4.18 3.81 8aatA1 ILE 305 HB -0.13 0.07 0.15 -0.04 1.89 1.94 8aatA1 ILE 305 HG12 -0.07 -0.03 -0.06 -0.04 1.49 1.29 8aatA1 ILE 305 HG13 -0.08 0.07 -0.01 -0.04 1.21 1.15 8aatA1 ILE 305 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 8aatA1 ILE 305 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.67 8aatA1 ALA 306 H -0.22 0.58 -0.07 -0.55 8.40 8.15 8aatA1 ALA 306 HA -0.30 0.01 0.38 -0.75 4.34 3.68 8aatA1 ALA 306 HB3 -0.37 -0.00 0.02 -0.04 1.41 1.01 8aatA1 SER 307 H -0.04 0.58 -0.21 -0.55 8.46 8.24 8aatA1 SER 307 HA -0.01 0.04 0.33 -0.75 4.49 4.09 8aatA1 SER 307 HB2 0.13 0.02 0.03 -0.04 3.95 4.08 8aatA1 SER 307 HB3 -0.01 0.12 0.05 -0.04 3.93 4.05 8aatA1 LEU 308 H -0.07 0.42 -0.29 -0.55 8.37 7.88 8aatA1 LEU 308 HA -0.03 0.04 0.36 -0.75 4.35 3.97 8aatA1 LEU 308 HB2 -0.06 0.23 0.21 -0.04 1.64 1.97 8aatA1 LEU 308 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.52 8aatA1 LEU 308 HG -0.04 0.07 0.04 -0.04 1.64 1.67 8aatA1 LEU 308 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 8aatA1 LEU 308 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 8aatA1 ILE 309 H -0.12 0.42 -0.20 -0.55 8.25 7.80 8aatA1 ILE 309 HA -0.05 -0.04 0.34 -0.75 4.18 3.67 8aatA1 ILE 309 HB -0.32 0.10 0.10 -0.04 1.89 1.72 8aatA1 ILE 309 HG12 -0.07 -0.06 -0.07 -0.04 1.49 1.26 8aatA1 ILE 309 HG13 -0.12 0.16 0.06 -0.04 1.21 1.27 8aatA1 ILE 309 HG23 -0.28 -0.01 -0.25 -0.04 0.93 0.35 8aatA1 ILE 309 HD13 -0.18 -0.04 -0.20 -0.04 0.88 0.42 8aatA1 LEU 310 H -0.17 0.57 -0.13 -0.55 8.37 8.09 8aatA1 LEU 310 HA -0.05 -0.00 0.40 -0.75 4.35 3.94 8aatA1 LEU 310 HB2 -0.12 0.07 0.04 -0.04 1.64 1.58 8aatA1 LEU 310 HB3 -0.07 -0.01 -0.04 -0.04 1.64 1.47 8aatA1 LEU 310 HG -0.38 0.04 -0.02 -0.04 1.64 1.25 8aatA1 LEU 310 HD13 -0.15 -0.00 -0.23 -0.04 0.93 0.51 8aatA1 LEU 310 HD23 -0.18 -0.02 -0.07 -0.04 0.89 0.59 8aatA1 ASN 311 H -0.04 0.55 -0.27 -0.55 8.53 8.23 8aatA1 ASN 311 HA -0.00 0.11 0.72 -0.75 4.76 4.83 8aatA1 ASN 311 HB2 -0.01 0.13 0.05 -0.04 2.88 3.01 8aatA1 ASN 311 HB3 0.00 -0.07 0.10 -0.04 2.79 2.78 8aatA1 ASN 311 HD21 -0.00 0.23 0.02 -0.04 7.03 7.24 8aatA1 ASN 311 HD22 -0.00 -0.04 -0.09 -0.04 7.74 7.56 8aatA1 THR 312 H -0.01 0.39 -0.30 -0.55 8.28 7.82 8aatA1 THR 312 HA 0.01 0.20 0.90 -0.75 4.39 4.74 8aatA1 THR 312 HB 0.00 -0.08 0.21 -0.04 4.32 4.41 8aatA1 THR 312 HG23 0.01 -0.07 0.01 -0.04 1.22 1.12 8aatA1 PRO 313 HA 0.04 0.09 0.37 -0.51 4.44 4.42 8aatA1 PRO 313 HB2 0.02 -0.00 0.06 -0.04 2.28 2.32 8aatA1 PRO 313 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 8aatA1 PRO 313 HG2 0.01 0.05 0.09 -0.04 2.03 2.15 8aatA1 PRO 313 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 8aatA1 PRO 313 HD2 0.01 0.07 0.25 -0.04 3.68 3.98 8aatA1 PRO 313 HD3 0.01 0.49 0.13 -0.04 3.65 4.25 8aatA1 GLU 314 H 0.02 0.15 -0.19 -0.55 8.60 8.04 8aatA1 GLU 314 HA 0.03 0.10 0.46 -0.75 4.29 4.13 8aatA1 GLU 314 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 8aatA1 GLU 314 HB3 0.02 0.00 0.02 -0.04 1.99 2.00 8aatA1 GLU 314 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 8aatA1 GLU 314 HG3 0.03 -0.02 -0.13 -0.04 2.34 2.18 8aatA1 LEU 315 H 0.03 0.19 -0.12 -0.55 8.37 7.93 8aatA1 LEU 315 HA 0.06 -0.02 0.50 -0.75 4.35 4.14 8aatA1 LEU 315 HB2 0.02 0.29 0.24 -0.04 1.64 2.15 8aatA1 LEU 315 HB3 0.02 -0.08 0.04 -0.04 1.64 1.59 8aatA1 LEU 315 HG 0.01 -0.04 0.00 -0.04 1.64 1.58 8aatA1 LEU 315 HD13 -0.01 0.04 -0.15 -0.04 0.93 0.77 8aatA1 LEU 315 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 8aatA1 ARG 316 H 0.08 0.76 0.03 -0.55 8.46 8.78 8aatA1 ARG 316 HA 0.29 -0.03 0.32 -0.75 4.34 4.17 8aatA1 ARG 316 HB2 0.09 0.28 0.04 -0.04 1.90 2.27 8aatA1 ARG 316 HB3 0.10 -0.00 0.03 -0.04 1.80 1.89 8aatA1 ARG 316 HG2 0.25 -0.12 -0.12 -0.04 1.67 1.65 8aatA1 ARG 316 HG3 0.32 -0.06 0.00 -0.04 1.67 1.89 8aatA1 ARG 316 HD2 0.08 0.31 0.03 -0.04 3.22 3.60 8aatA1 ARG 316 HD3 0.08 -0.04 -0.05 -0.04 3.22 3.18 8aatA1 LYS 317 H 0.09 0.50 -0.26 -0.55 8.42 8.19 8aatA1 LYS 317 HA 0.05 0.00 0.42 -0.75 4.32 4.03 8aatA1 LYS 317 HB2 0.04 0.36 0.24 -0.04 1.87 2.48 8aatA1 LYS 317 HB3 0.04 0.04 0.12 -0.04 1.79 1.95 8aatA1 LYS 317 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 8aatA1 LYS 317 HG3 0.02 -0.05 0.09 -0.04 1.46 1.48 8aatA1 LYS 317 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 8aatA1 LYS 317 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 8aatA1 LYS 317 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 8aatA1 LYS 317 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 8aatA1 GLU 318 H 0.09 0.47 -0.18 -0.55 8.60 8.43 8aatA1 GLU 318 HA 0.05 0.02 0.47 -0.75 4.29 4.08 8aatA1 GLU 318 HB2 0.06 0.06 0.15 -0.04 2.09 2.31 8aatA1 GLU 318 HB3 0.10 0.13 0.24 -0.04 1.99 2.42 8aatA1 GLU 318 HG2 0.10 -0.12 -0.12 -0.04 2.34 2.16 8aatA1 GLU 318 HG3 0.07 -0.04 0.08 -0.04 2.34 2.41 8aatA1 TRP 319 H 0.28 0.64 -0.21 -0.55 7.97 8.14 8aatA1 TRP 319 HA 0.02 -0.11 0.51 -0.75 4.62 4.29 8aatA1 TRP 319 HB2 0.02 -0.05 0.07 -0.04 3.23 3.22 8aatA1 TRP 319 HB3 0.02 0.19 0.18 -0.04 3.23 3.57 8aatA1 TRP 319 HD1 0.03 -0.10 0.07 -0.04 7.22 7.18 8aatA1 TRP 319 HE1 0.06 0.50 0.00 -0.04 10.20 10.72 8aatA1 TRP 319 HE3 0.02 0.12 0.00 -0.04 7.59 7.69 8aatA1 TRP 319 HZ2 0.07 -0.04 -0.10 -0.04 7.44 7.32 8aatA1 TRP 319 HZ3 0.02 0.03 -0.05 -0.04 7.13 7.09 8aatA1 TRP 319 HH2 0.04 -0.01 -0.08 -0.04 7.19 7.11 8aatA1 LEU 320 H -0.02 0.62 -0.05 -0.55 8.37 8.38 8aatA1 LEU 320 HA -0.66 -0.04 0.44 -0.75 4.35 3.34 8aatA1 LEU 320 HB2 -0.10 0.16 0.18 -0.04 1.64 1.84 8aatA1 LEU 320 HB3 -0.21 -0.04 0.11 -0.04 1.64 1.45 8aatA1 LEU 320 HG -0.09 0.20 0.12 -0.04 1.64 1.83 8aatA1 LEU 320 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 8aatA1 LEU 320 HD23 -0.60 -0.04 0.02 -0.04 0.89 0.24 8aatA1 VAL 321 H -0.06 0.36 -0.27 -0.55 8.24 7.72 8aatA1 VAL 321 HA -0.08 0.06 0.48 -0.75 4.13 3.83 8aatA1 VAL 321 HB -0.00 0.11 0.20 -0.04 2.12 2.39 8aatA1 VAL 321 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 8aatA1 VAL 321 HG23 -0.02 0.06 0.08 -0.04 0.95 1.03 8aatA1 GLU 322 H -0.02 0.51 -0.04 -0.55 8.60 8.51 8aatA1 GLU 322 HA 0.04 0.01 0.47 -0.75 4.29 4.05 8aatA1 GLU 322 HB2 0.13 0.12 0.27 -0.04 2.09 2.57 8aatA1 GLU 322 HB3 0.20 -0.07 0.05 -0.04 1.99 2.13 8aatA1 GLU 322 HG2 0.14 0.01 0.10 -0.04 2.34 2.55 8aatA1 GLU 322 HG3 0.10 0.25 0.16 -0.04 2.34 2.80 8aatA1 VAL 323 H -0.27 0.86 0.07 -0.55 8.24 8.35 8aatA1 VAL 323 HA -0.06 0.01 0.48 -0.75 4.13 3.80 8aatA1 VAL 323 HB -0.55 0.08 0.10 -0.04 2.12 1.70 8aatA1 VAL 323 HG13 -0.58 0.02 -0.04 -0.04 0.97 0.34 8aatA1 VAL 323 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 8aatA1 LYS 324 H -0.19 0.41 -0.39 -0.55 8.42 7.69 8aatA1 LYS 324 HA -0.15 -0.04 0.54 -0.75 4.32 3.92 8aatA1 LYS 324 HB2 -0.14 0.17 0.28 -0.04 1.87 2.13 8aatA1 LYS 324 HB3 -0.10 0.13 0.25 -0.04 1.79 2.03 8aatA1 LYS 324 HG2 -0.08 -0.05 -0.07 -0.04 1.46 1.23 8aatA1 LYS 324 HG3 -0.10 -0.07 0.17 -0.04 1.46 1.43 8aatA1 LYS 324 HD2 -0.09 0.05 0.09 -0.04 1.69 1.69 8aatA1 LYS 324 HD3 -0.07 -0.04 0.04 -0.04 1.68 1.58 8aatA1 LYS 324 HE2 -0.07 0.02 0.02 -0.04 2.99 2.91 8aatA1 LYS 324 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.87 8aatA1 GLY 325 H -0.09 0.47 -0.07 -0.55 8.43 8.19 8aatA1 GLY 325 HA2 -0.08 0.02 0.45 -0.51 4.01 3.89 8aatA1 GLY 325 HA3 -0.07 0.04 0.34 -0.51 4.01 3.81 8aatA1 MET 326 H -0.17 0.45 -0.18 -0.55 8.47 8.03 8aatA1 MET 326 HA -0.30 -0.01 0.40 -0.75 4.52 3.86 8aatA1 MET 326 HB2 -0.35 0.20 0.21 -0.04 2.15 2.17 8aatA1 MET 326 HB3 -0.84 -0.06 0.03 -0.04 2.03 1.12 8aatA1 MET 326 HG2 -0.48 -0.07 0.02 -0.04 2.63 2.06 8aatA1 MET 326 HG3 -0.09 0.24 0.09 -0.04 2.56 2.76 8aatA1 MET 326 HE3 0.18 -0.01 -0.06 -0.04 2.10 2.18 8aatA1 ALA 327 H -0.29 0.52 -0.06 -0.55 8.40 8.02 8aatA1 ALA 327 HA -0.38 0.09 0.38 -0.75 4.34 3.68 8aatA1 ALA 327 HB3 -0.18 0.02 -0.11 -0.04 1.41 1.09 8aatA1 ASP 328 H -0.13 0.60 -0.19 -0.55 8.40 8.13 8aatA1 ASP 328 HA -0.07 -0.01 0.44 -0.75 4.63 4.23 8aatA1 ASP 328 HB2 -0.08 0.12 0.22 -0.04 2.71 2.94 8aatA1 ASP 328 HB3 -0.06 -0.07 0.04 -0.04 2.70 2.57 8aatA1 ARG 329 H -0.07 0.59 -0.13 -0.55 8.46 8.29 8aatA1 ARG 329 HA -0.03 -0.02 0.42 -0.75 4.34 3.96 8aatA1 ARG 329 HB2 0.01 0.03 0.16 -0.04 1.90 2.05 8aatA1 ARG 329 HB3 0.09 0.10 0.13 -0.04 1.80 2.08 8aatA1 ARG 329 HG2 -0.02 0.06 -0.06 -0.04 1.67 1.61 8aatA1 ARG 329 HG3 -0.02 -0.07 0.09 -0.04 1.67 1.63 8aatA1 ARG 329 HD2 -0.04 -0.14 0.06 -0.04 3.22 3.06 8aatA1 ARG 329 HD3 0.02 -0.05 0.05 -0.04 3.22 3.20 8aatA1 ILE 330 H -0.05 0.47 -0.10 -0.55 8.25 8.02 8aatA1 ILE 330 HA -0.02 0.07 0.38 -0.75 4.18 3.85 8aatA1 ILE 330 HB -0.12 0.16 0.12 -0.04 1.89 2.01 8aatA1 ILE 330 HG12 0.03 0.18 0.06 -0.04 1.49 1.72 8aatA1 ILE 330 HG13 -0.06 -0.12 -0.08 -0.04 1.21 0.92 8aatA1 ILE 330 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.60 8aatA1 ILE 330 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.73 8aatA1 ILE 331 H -0.07 0.50 -0.13 -0.55 8.25 8.00 8aatA1 ILE 331 HA -0.03 0.10 0.52 -0.75 4.18 4.01 8aatA1 ILE 331 HB -0.05 0.06 0.21 -0.04 1.89 2.07 8aatA1 ILE 331 HG12 -0.04 0.02 0.11 -0.04 1.49 1.54 8aatA1 ILE 331 HG13 -0.07 0.18 0.12 -0.04 1.21 1.39 8aatA1 ILE 331 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.80 8aatA1 ILE 331 HD13 -0.05 -0.03 -0.00 -0.04 0.88 0.76 8aatA1 SER 332 H -0.04 0.69 -0.05 -0.55 8.46 8.52 8aatA1 SER 332 HA -0.03 -0.03 0.44 -0.75 4.49 4.11 8aatA1 SER 332 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.95 8aatA1 SER 332 HB3 -0.03 0.22 0.25 -0.04 3.93 4.32 8aatA1 MET 333 H -0.03 0.46 -0.37 -0.55 8.47 7.98 8aatA1 MET 333 HA -0.03 -0.05 0.42 -0.75 4.52 4.11 8aatA1 MET 333 HB2 -0.04 0.17 0.10 -0.04 2.15 2.35 8aatA1 MET 333 HB3 -0.04 -0.09 -0.02 -0.04 2.03 1.84 8aatA1 MET 333 HG2 -0.03 0.26 0.05 -0.04 2.63 2.86 8aatA1 MET 333 HG3 -0.04 0.19 -0.06 -0.04 2.56 2.61 8aatA1 MET 333 HE3 -0.03 -0.03 -0.17 -0.04 2.10 1.83 8aatA1 ARG 334 H -0.03 0.45 -0.19 -0.55 8.46 8.14 8aatA1 ARG 334 HA -0.04 0.01 0.41 -0.75 4.34 3.97 8aatA1 ARG 334 HB2 -0.02 0.13 0.28 -0.04 1.90 2.25 8aatA1 ARG 334 HB3 -0.02 0.00 -0.04 -0.04 1.80 1.71 8aatA1 ARG 334 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.65 8aatA1 ARG 334 HG3 -0.02 0.01 0.07 -0.04 1.67 1.68 8aatA1 ARG 334 HD2 -0.01 -0.14 0.06 -0.04 3.22 3.09 8aatA1 ARG 334 HD3 0.00 0.27 0.15 -0.04 3.22 3.60 8aatA1 THR 335 H -0.03 0.55 -0.12 -0.55 8.28 8.13 8aatA1 THR 335 HA -0.02 0.01 0.44 -0.75 4.39 4.08 8aatA1 THR 335 HB -0.02 0.12 0.24 -0.04 4.32 4.62 8aatA1 THR 335 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.10 8aatA1 GLN 336 H -0.03 0.69 -0.00 -0.55 8.47 8.58 8aatA1 GLN 336 HA -0.03 -0.04 0.37 -0.75 4.36 3.91 8aatA1 GLN 336 HB2 -0.03 0.09 0.11 -0.04 2.15 2.27 8aatA1 GLN 336 HB3 -0.03 -0.07 0.03 -0.04 2.02 1.91 8aatA1 GLN 336 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.31 8aatA1 GLN 336 HG3 -0.03 0.27 0.18 -0.04 2.39 2.77 8aatA1 GLN 336 HE21 -0.02 -0.07 -0.00 -0.04 6.97 6.84 8aatA1 GLN 336 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 8aatA1 LEU 337 H -0.06 0.46 -0.44 -0.55 8.37 7.79 8aatA1 LEU 337 HA -0.11 0.01 0.43 -0.75 4.35 3.93 8aatA1 LEU 337 HB2 -0.09 0.03 0.10 -0.04 1.64 1.64 8aatA1 LEU 337 HB3 -0.09 0.13 0.14 -0.04 1.64 1.78 8aatA1 LEU 337 HG -0.24 -0.00 -0.23 -0.04 1.64 1.13 8aatA1 LEU 337 HD13 -0.21 -0.02 -0.03 -0.04 0.93 0.63 8aatA1 LEU 337 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 8aatA1 VAL 338 H -0.06 0.53 -0.18 -0.55 8.24 7.99 8aatA1 VAL 338 HA -0.08 0.02 0.47 -0.75 4.13 3.79 8aatA1 VAL 338 HB -0.01 0.16 0.23 -0.04 2.12 2.46 8aatA1 VAL 338 HG13 0.06 -0.04 -0.11 -0.04 0.97 0.84 8aatA1 VAL 338 HG23 0.01 0.02 0.07 -0.04 0.95 1.00 8aatA1 SER 339 H -0.03 0.61 -0.03 -0.55 8.46 8.46 8aatA1 SER 339 HA -0.01 0.00 0.43 -0.75 4.49 4.16 8aatA1 SER 339 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 8aatA1 SER 339 HB3 -0.02 0.11 0.11 -0.04 3.93 4.09 8aatA1 ASN 340 H -0.05 0.62 -0.17 -0.55 8.53 8.38 8aatA1 ASN 340 HA -0.04 -0.01 0.46 -0.75 4.76 4.41 8aatA1 ASN 340 HB2 -0.07 0.16 0.10 -0.04 2.88 3.02 8aatA1 ASN 340 HB3 -0.05 -0.04 0.03 -0.04 2.79 2.70 8aatA1 ASN 340 HD21 -0.03 -0.14 0.01 -0.04 7.03 6.83 8aatA1 ASN 340 HD22 -0.04 1.12 0.25 -0.04 7.74 9.03 8aatA1 LEU 341 H -0.12 0.44 -0.32 -0.55 8.37 7.83 8aatA1 LEU 341 HA -0.16 0.07 0.46 -0.75 4.35 3.96 8aatA1 LEU 341 HB2 -0.21 0.20 0.20 -0.04 1.64 1.79 8aatA1 LEU 341 HB3 -0.21 -0.06 -0.01 -0.04 1.64 1.32 8aatA1 LEU 341 HG -0.40 0.06 0.07 -0.04 1.64 1.34 8aatA1 LEU 341 HD13 -1.54 -0.03 -0.07 -0.04 0.93 -0.74 8aatA1 LEU 341 HD23 -0.38 -0.02 0.04 -0.04 0.89 0.49 8aatA1 LYS 342 H -0.02 0.38 -0.27 -0.55 8.42 7.95 8aatA1 LYS 342 HA 0.03 0.14 0.54 -0.75 4.32 4.27 8aatA1 LYS 342 HB2 0.00 0.22 0.25 -0.04 1.87 2.31 8aatA1 LYS 342 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 8aatA1 LYS 342 HG2 0.06 0.03 0.04 -0.04 1.46 1.55 8aatA1 LYS 342 HG3 0.09 0.06 0.03 -0.04 1.46 1.60 8aatA1 LYS 342 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 8aatA1 LYS 342 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 8aatA1 LYS 342 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 8aatA1 LYS 342 HE3 0.09 0.00 -0.03 -0.04 2.99 3.00 8aatA1 LYS 343 H -0.03 0.50 0.02 -0.55 8.42 8.36 8aatA1 LYS 343 HA -0.02 0.01 0.35 -0.75 4.32 3.90 8aatA1 LYS 343 HB2 -0.03 0.06 0.17 -0.04 1.87 2.04 8aatA1 LYS 343 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.70 8aatA1 LYS 343 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 8aatA1 LYS 343 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 8aatA1 LYS 343 HD2 -0.02 0.04 -0.21 -0.04 1.69 1.46 8aatA1 LYS 343 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.57 8aatA1 LYS 343 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 8aatA1 LYS 343 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 8aatA1 GLU 344 H -0.08 0.18 -0.82 -0.55 8.60 7.34 8aatA1 GLU 344 HA -0.03 0.04 0.49 -0.75 4.29 4.03 8aatA1 GLU 344 HB2 -0.19 0.12 0.07 -0.04 2.09 2.05 8aatA1 GLU 344 HB3 -0.33 -0.06 0.01 -0.04 1.99 1.57 8aatA1 GLU 344 HG2 -0.02 0.13 -0.04 -0.04 2.34 2.37 8aatA1 GLU 344 HG3 -0.02 -0.03 -0.27 -0.04 2.34 1.99 8aatA1 GLY 345 H -0.10 0.53 -0.41 -0.55 8.43 7.90 8aatA1 GLY 345 HA2 -0.05 0.06 0.27 -0.51 4.01 3.78 8aatA1 GLY 345 HA3 -0.06 0.00 0.49 -0.51 4.01 3.93 8aatA1 SER 346 H -0.11 0.48 0.17 -0.55 8.46 8.45 8aatA1 SER 346 HA 0.10 0.04 0.49 -0.75 4.49 4.36 8aatA1 SER 346 HB2 0.06 0.06 0.09 -0.04 3.95 4.12 8aatA1 SER 346 HB3 0.30 -0.01 -0.02 -0.04 3.93 4.15 8aatA1 SER 347 H 0.08 0.19 0.20 -0.55 8.46 8.38 8aatA1 SER 347 HA -0.02 0.12 0.51 -0.75 4.49 4.34 8aatA1 SER 347 HB2 -0.11 -0.05 0.10 -0.04 3.95 3.85 8aatA1 SER 347 HB3 -0.04 0.05 0.08 -0.04 3.93 3.98 8aatA1 HIS 348 H 0.10 -0.01 -0.24 -0.55 8.41 7.71 8aatA1 HIS 348 HA -0.19 0.07 0.39 -0.75 4.63 4.15 8aatA1 HIS 348 HB2 -0.39 -0.00 -0.10 -0.04 3.26 2.73 8aatA1 HIS 348 HB3 -0.95 0.04 -0.02 -0.04 3.20 2.23 8aatA1 HIS 348 HD2 -0.21 -0.03 0.03 -0.04 6.97 6.71 8aatA1 HIS 348 HE1 0.06 0.34 0.06 -0.04 7.75 8.17 8aatA1 ASN 349 H -0.28 0.15 0.14 -0.55 8.53 8.00 8aatA1 ASN 349 HA -0.07 0.08 0.66 -0.75 4.76 4.68 8aatA1 ASN 349 HB2 -0.10 0.07 0.13 -0.04 2.88 2.94 8aatA1 ASN 349 HB3 -0.14 0.03 0.23 -0.04 2.79 2.87 8aatA1 ASN 349 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.98 8aatA1 ASN 349 HD22 -0.05 0.05 0.05 -0.04 7.74 7.74 8aatA1 TRP 350 H 0.15 0.25 0.08 -0.55 7.97 7.90 8aatA1 TRP 350 HA 0.09 0.25 0.81 -0.75 4.62 5.01 8aatA1 TRP 350 HB2 -0.03 0.04 0.06 -0.04 3.23 3.27 8aatA1 TRP 350 HB3 -0.11 -0.01 0.15 -0.04 3.23 3.22 8aatA1 TRP 350 HD1 0.03 0.12 -0.18 -0.04 7.22 7.15 8aatA1 TRP 350 HE1 0.11 -0.03 -0.16 -0.04 10.20 10.07 8aatA1 TRP 350 HE3 0.02 -0.04 0.03 -0.04 7.59 7.56 8aatA1 TRP 350 HZ2 -0.04 0.02 -0.12 -0.04 7.44 7.25 8aatA1 TRP 350 HZ3 0.08 0.11 -0.03 -0.04 7.13 7.24 8aatA1 TRP 350 HH2 -0.08 -0.02 -0.10 -0.04 7.19 6.94 8aatA1 GLN 351 H 0.16 0.14 -0.13 -0.55 8.47 8.08 8aatA1 GLN 351 HA 0.07 0.12 0.45 -0.75 4.36 4.24 8aatA1 GLN 351 HB2 0.05 0.03 0.06 -0.04 2.15 2.25 8aatA1 GLN 351 HB3 0.06 0.02 0.10 -0.04 2.02 2.17 8aatA1 GLN 351 HG2 0.14 -0.05 0.05 -0.04 2.40 2.49 8aatA1 GLN 351 HG3 0.09 0.04 -0.14 -0.04 2.39 2.33 8aatA1 GLN 351 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.93 8aatA1 GLN 351 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 8aatA1 HIS 352 H 0.47 0.17 -0.12 -0.55 8.41 8.39 8aatA1 HIS 352 HA 0.06 0.00 0.38 -0.75 4.63 4.32 8aatA1 HIS 352 HB2 0.12 0.16 0.13 -0.04 3.26 3.64 8aatA1 HIS 352 HB3 0.06 0.12 0.14 -0.04 3.20 3.47 8aatA1 HIS 352 HD2 0.21 0.20 0.02 -0.04 6.97 7.36 8aatA1 HIS 352 HE1 -0.07 0.22 0.20 -0.04 7.75 8.05 8aatA1 ILE 353 H -0.40 0.20 -0.51 -0.55 8.25 6.99 8aatA1 ILE 353 HA -0.02 0.04 0.35 -0.75 4.18 3.80 8aatA1 ILE 353 HB -0.06 0.19 0.10 -0.04 1.89 2.08 8aatA1 ILE 353 HG12 -0.15 -0.01 -0.02 -0.04 1.49 1.26 8aatA1 ILE 353 HG13 -0.30 -0.02 0.03 -0.04 1.21 0.88 8aatA1 ILE 353 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.79 8aatA1 ILE 353 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.73 8aatA1 THR 354 H 0.00 0.44 -0.12 -0.55 8.28 8.05 8aatA1 THR 354 HA 0.00 0.16 0.79 -0.75 4.39 4.59 8aatA1 THR 354 HB 0.00 -0.06 0.09 -0.04 4.32 4.31 8aatA1 THR 354 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.01 8aatA1 ASP 355 H 0.04 0.25 -0.09 -0.55 8.40 8.06 8aatA1 ASP 355 HA 0.02 0.01 0.57 -0.75 4.63 4.48 8aatA1 ASP 355 HB2 0.08 0.05 0.11 -0.04 2.71 2.90 8aatA1 ASP 355 HB3 0.04 -0.10 0.05 -0.04 2.70 2.64 8aatA1 GLN 356 H 0.07 0.51 -0.02 -0.55 8.47 8.48 8aatA1 GLN 356 HA 0.09 0.04 0.53 -0.75 4.36 4.26 8aatA1 GLN 356 HB2 0.09 0.06 0.10 -0.04 2.15 2.36 8aatA1 GLN 356 HB3 0.11 -0.01 0.10 -0.04 2.02 2.18 8aatA1 GLN 356 HG2 0.15 -0.17 -0.24 -0.04 2.40 2.10 8aatA1 GLN 356 HG3 0.17 0.06 0.07 -0.04 2.39 2.64 8aatA1 GLN 356 HE21 0.41 0.29 0.16 -0.04 6.97 7.79 8aatA1 GLN 356 HE22 0.33 0.07 0.04 -0.04 7.69 8.08 8aatA1 ILE 357 H 0.09 0.66 0.41 -0.55 8.25 8.86 8aatA1 ILE 357 HA 0.03 0.20 0.91 -0.75 4.18 4.57 8aatA1 ILE 357 HB 0.10 -0.13 0.17 -0.04 1.89 1.98 8aatA1 ILE 357 HG12 0.04 0.11 -0.10 -0.04 1.49 1.50 8aatA1 ILE 357 HG13 0.06 0.22 -0.23 -0.04 1.21 1.22 8aatA1 ILE 357 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.82 8aatA1 ILE 357 HD13 0.08 -0.05 0.00 -0.04 0.88 0.86 8aatA1 GLY 358 H 0.01 0.27 0.19 -0.55 8.43 8.35 8aatA1 GLY 358 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 8aatA1 GLY 358 HA3 -0.05 0.01 0.73 -0.51 4.01 4.19 8aatA1 MET 359 H -0.12 0.05 0.11 -0.55 8.47 7.96 8aatA1 MET 359 HA -0.10 0.12 0.45 -0.75 4.52 4.24 8aatA1 MET 359 HB2 -0.16 -0.05 0.08 -0.04 2.15 1.98 8aatA1 MET 359 HB3 -1.06 0.04 -0.13 -0.04 2.03 0.84 8aatA1 MET 359 HG2 -0.06 -0.10 0.03 -0.04 2.63 2.46 8aatA1 MET 359 HG3 0.39 0.04 -0.05 -0.04 2.56 2.91 8aatA1 MET 359 HE3 -0.32 0.03 -0.21 -0.04 2.10 1.56 8aatA1 PHE 360 H -0.06 0.07 -0.17 -0.55 8.34 7.62 8aatA1 PHE 360 HA 0.08 0.26 0.89 -0.75 4.62 5.10 8aatA1 PHE 360 HB2 0.03 -0.08 -0.10 -0.04 3.15 2.97 8aatA1 PHE 360 HB3 0.11 0.29 -0.04 -0.04 3.06 3.38 8aatA1 PHE 360 HD2 0.03 0.07 -0.11 -0.04 7.28 7.23 8aatA1 PHE 360 HE2 0.12 0.03 -0.11 -0.04 7.38 7.39 8aatA1 PHE 360 HZ 0.12 0.03 -0.04 -0.04 7.32 7.39 8aatA1 CYS 361 H 0.27 0.47 0.23 -0.55 8.50 8.92 8aatA1 CYS 361 HA 0.20 0.23 0.68 -0.75 4.58 4.94 8aatA1 CYS 361 HB2 0.09 0.10 -0.19 -0.04 2.97 2.93 8aatA1 CYS 361 HB3 0.10 -0.02 0.03 -0.04 2.97 3.04 8aatA1 PHE 362 H 0.34 0.46 0.12 -0.55 8.34 8.72 8aatA1 PHE 362 HA 0.06 0.04 0.58 -0.75 4.62 4.54 8aatA1 PHE 362 HB2 -0.04 0.07 0.17 -0.04 3.15 3.31 8aatA1 PHE 362 HB3 0.04 0.00 0.01 -0.04 3.06 3.07 8aatA1 PHE 362 HD2 -0.32 0.04 -0.18 -0.04 7.28 6.78 8aatA1 PHE 362 HE2 -0.12 -0.03 -0.13 -0.04 7.38 7.06 8aatA1 PHE 362 HZ -0.08 -0.05 -0.08 -0.04 7.32 7.07 8aatA1 THR 363 H 0.06 0.61 0.22 -0.55 8.28 8.62 8aatA1 THR 363 HA 0.33 0.12 0.54 -0.75 4.39 4.63 8aatA1 THR 363 HB 0.19 -0.02 -0.00 -0.04 4.32 4.45 8aatA1 THR 363 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 8aatA1 GLY 364 H 0.06 0.14 0.01 -0.55 8.43 8.09 8aatA1 GLY 364 HA2 0.08 0.01 0.24 -0.51 4.01 3.83 8aatA1 GLY 364 HA3 0.07 0.20 0.62 -0.51 4.01 4.39 8aatA1 LEU 365 H 0.09 -0.02 -0.22 -0.55 8.37 7.68 8aatA1 LEU 365 HA 0.06 0.06 0.35 -0.75 4.35 4.07 8aatA1 LEU 365 HB2 0.03 -0.05 0.06 -0.04 1.64 1.63 8aatA1 LEU 365 HB3 -0.00 0.00 -0.19 -0.04 1.64 1.41 8aatA1 LEU 365 HG -0.00 -0.02 -0.14 -0.04 1.64 1.43 8aatA1 LEU 365 HD13 0.13 0.03 -0.08 -0.04 0.93 0.97 8aatA1 LEU 365 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 8aatA1 LYS 366 H 0.00 0.09 0.20 -0.55 8.42 8.16 8aatA1 LYS 366 HA -0.01 0.27 0.64 -0.75 4.32 4.46 8aatA1 LYS 366 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.95 8aatA1 LYS 366 HB3 -0.00 -0.05 0.16 -0.04 1.79 1.85 8aatA1 LYS 366 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.47 8aatA1 LYS 366 HG3 -0.00 0.16 -0.04 -0.04 1.46 1.54 8aatA1 LYS 366 HD2 -0.01 0.04 0.08 -0.04 1.69 1.75 8aatA1 LYS 366 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 8aatA1 LYS 366 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 8aatA1 LYS 366 HE3 -0.02 0.08 0.03 -0.04 2.99 3.04 8aatA1 PRO 367 HA -0.01 0.12 0.45 -0.51 4.44 4.48 8aatA1 PRO 367 HB2 -0.00 0.00 0.08 -0.04 2.28 2.32 8aatA1 PRO 367 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 8aatA1 PRO 367 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 8aatA1 PRO 367 HG3 -0.01 0.19 0.16 -0.04 2.03 2.33 8aatA1 PRO 367 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 8aatA1 PRO 367 HD3 -0.01 0.24 0.26 -0.04 3.65 4.10 8aatA1 GLU 368 H -0.00 0.13 -0.28 -0.55 8.60 7.90 8aatA1 GLU 368 HA 0.00 0.10 0.50 -0.75 4.29 4.14 8aatA1 GLU 368 HB2 0.00 0.01 0.05 -0.04 2.09 2.10 8aatA1 GLU 368 HB3 0.00 0.07 0.01 -0.04 1.99 2.04 8aatA1 GLU 368 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 8aatA1 GLU 368 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 8aatA1 GLN 369 H -0.00 0.21 -0.14 -0.55 8.47 7.99 8aatA1 GLN 369 HA -0.00 0.13 0.49 -0.75 4.36 4.23 8aatA1 GLN 369 HB2 -0.00 0.01 0.12 -0.04 2.15 2.23 8aatA1 GLN 369 HB3 -0.01 0.08 0.04 -0.04 2.02 2.09 8aatA1 GLN 369 HG2 -0.00 0.20 0.08 -0.04 2.40 2.64 8aatA1 GLN 369 HG3 -0.00 -0.18 0.10 -0.04 2.39 2.27 8aatA1 GLN 369 HE21 -0.02 -0.01 0.09 -0.04 6.97 6.99 8aatA1 GLN 369 HE22 -0.00 0.40 0.21 -0.04 7.69 8.26 8aatA1 VAL 370 H -0.01 0.39 -0.25 -0.55 8.24 7.82 8aatA1 VAL 370 HA -0.03 0.06 0.32 -0.75 4.13 3.74 8aatA1 VAL 370 HB -0.01 0.13 0.04 -0.04 2.12 2.24 8aatA1 VAL 370 HG13 -0.01 -0.03 -0.32 -0.04 0.97 0.57 8aatA1 VAL 370 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 8aatA1 GLU 371 H -0.00 0.37 -0.20 -0.55 8.60 8.22 8aatA1 GLU 371 HA -0.00 0.02 0.32 -0.75 4.29 3.88 8aatA1 GLU 371 HB2 0.00 0.16 0.19 -0.04 2.09 2.41 8aatA1 GLU 371 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 8aatA1 GLU 371 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 8aatA1 GLU 371 HG3 0.01 0.05 0.10 -0.04 2.34 2.45 8aatA1 ARG 372 H 0.01 0.43 -0.24 -0.55 8.46 8.10 8aatA1 ARG 372 HA 0.02 -0.02 0.46 -0.75 4.34 4.04 8aatA1 ARG 372 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 8aatA1 ARG 372 HB3 0.03 0.15 0.18 -0.04 1.80 2.12 8aatA1 ARG 372 HG2 0.13 0.05 -0.10 -0.04 1.67 1.71 8aatA1 ARG 372 HG3 0.08 -0.09 0.01 -0.04 1.67 1.63 8aatA1 ARG 372 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 8aatA1 ARG 372 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 8aatA1 LEU 373 H 0.02 0.53 -0.20 -0.55 8.37 8.17 8aatA1 LEU 373 HA 0.22 0.00 0.37 -0.75 4.35 4.19 8aatA1 LEU 373 HB2 -0.04 0.13 0.15 -0.04 1.64 1.85 8aatA1 LEU 373 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.48 8aatA1 LEU 373 HG -0.09 0.09 -0.03 -0.04 1.64 1.57 8aatA1 LEU 373 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 8aatA1 LEU 373 HD23 -0.33 -0.01 -0.22 -0.04 0.89 0.29 8aatA1 THR 374 H -0.04 0.39 -0.32 -0.55 8.28 7.76 8aatA1 THR 374 HA -0.34 0.08 0.49 -0.75 4.39 3.87 8aatA1 THR 374 HB -0.06 0.04 0.19 -0.04 4.32 4.45 8aatA1 THR 374 HG23 -0.22 -0.03 -0.17 -0.04 1.22 0.76 8aatA1 LYS 375 H -0.03 0.87 0.17 -0.55 8.42 8.87 8aatA1 LYS 375 HA -0.02 -0.00 0.41 -0.75 4.32 3.96 8aatA1 LYS 375 HB2 -0.01 0.01 0.18 -0.04 1.87 2.01 8aatA1 LYS 375 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 8aatA1 LYS 375 HG2 -0.00 -0.07 -0.04 -0.04 1.46 1.32 8aatA1 LYS 375 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 8aatA1 LYS 375 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 8aatA1 LYS 375 HD3 -0.01 0.22 0.17 -0.04 1.68 2.02 8aatA1 LYS 375 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 8aatA1 LYS 375 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 8aatA1 GLU 376 H -0.03 0.69 0.04 -0.55 8.60 8.75 8aatA1 GLU 376 HA -0.16 0.15 0.81 -0.75 4.29 4.33 8aatA1 GLU 376 HB2 -0.29 0.09 0.02 -0.04 2.09 1.87 8aatA1 GLU 376 HB3 -0.53 -0.04 0.01 -0.04 1.99 1.39 8aatA1 GLU 376 HG2 -0.11 -0.02 -0.04 -0.04 2.34 2.13 8aatA1 GLU 376 HG3 -0.06 -0.06 0.06 -0.04 2.34 2.24 8aatA1 PHE 377 H 0.11 0.28 -0.12 -0.55 8.34 8.04 8aatA1 PHE 377 HA 0.11 0.18 0.92 -0.75 4.62 5.07 8aatA1 PHE 377 HB2 -0.10 0.10 0.15 -0.04 3.15 3.26 8aatA1 PHE 377 HB3 -0.11 -0.04 0.10 -0.04 3.06 2.96 8aatA1 PHE 377 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 8aatA1 PHE 377 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.22 8aatA1 PHE 377 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.10 8aatA1 SER 378 H -0.01 0.29 -0.16 -0.55 8.46 8.04 8aatA1 SER 378 HA -0.13 0.13 0.32 -0.75 4.49 4.06 8aatA1 SER 378 HB2 0.18 0.18 -0.09 -0.04 3.95 4.18 8aatA1 SER 378 HB3 0.24 -0.10 0.23 -0.04 3.93 4.27 8aatA1 ILE 379 H -0.10 0.46 -0.10 -0.55 8.25 7.96 8aatA1 ILE 379 HA 0.11 0.11 0.84 -0.75 4.18 4.49 8aatA1 ILE 379 HB -0.03 0.02 -0.05 -0.04 1.89 1.79 8aatA1 ILE 379 HG12 0.07 -0.04 -0.07 -0.04 1.49 1.41 8aatA1 ILE 379 HG13 0.19 0.21 -0.33 -0.04 1.21 1.23 8aatA1 ILE 379 HG23 -0.04 -0.04 -0.27 -0.04 0.93 0.55 8aatA1 ILE 379 HD13 -0.30 -0.02 -0.09 -0.04 0.88 0.43 8aatA1 TYR 380 H 0.25 0.78 0.27 -0.55 8.29 9.04 8aatA1 TYR 380 HA 0.06 0.13 0.86 -0.75 4.56 4.85 8aatA1 TYR 380 HB2 0.08 0.01 0.27 -0.04 3.06 3.38 8aatA1 TYR 380 HB3 0.08 -0.04 -0.02 -0.04 2.98 2.96 8aatA1 TYR 380 HD2 0.24 0.08 -0.04 -0.04 7.15 7.40 8aatA1 TYR 380 HE2 0.11 0.02 -0.09 -0.04 6.85 6.84 8aatA1 MET 381 H 0.09 0.39 0.18 -0.55 8.47 8.58 8aatA1 MET 381 HA 0.07 0.03 0.38 -0.75 4.52 4.24 8aatA1 MET 381 HB2 0.02 0.22 0.06 -0.04 2.15 2.42 8aatA1 MET 381 HB3 0.03 0.02 -0.24 -0.04 2.03 1.80 8aatA1 MET 381 HG2 -0.01 0.02 -0.29 -0.04 2.63 2.32 8aatA1 MET 381 HG3 0.00 -0.01 -0.34 -0.04 2.56 2.17 8aatA1 MET 381 HE3 -0.04 0.01 -0.23 -0.04 2.10 1.80 8aatA1 THR 382 H 0.03 0.28 0.16 -0.55 8.28 8.20 8aatA1 THR 382 HA 0.03 0.13 0.61 -0.75 4.39 4.40 8aatA1 THR 382 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 8aatA1 THR 382 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 8aatA1 LYS 383 H 0.00 0.19 0.15 -0.55 8.42 8.20 8aatA1 LYS 383 HA -0.02 0.15 0.39 -0.75 4.32 4.08 8aatA1 LYS 383 HB2 -0.00 0.00 0.11 -0.04 1.87 1.93 8aatA1 LYS 383 HB3 -0.01 0.01 0.20 -0.04 1.79 1.95 8aatA1 LYS 383 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 8aatA1 LYS 383 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 8aatA1 LYS 383 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 8aatA1 LYS 383 HD3 0.00 -0.02 0.06 -0.04 1.68 1.68 8aatA1 LYS 383 HE2 0.01 0.06 0.05 -0.04 2.99 3.06 8aatA1 LYS 383 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 8aatA1 ASP 384 H -0.06 0.01 -0.63 -0.55 8.40 7.17 8aatA1 ASP 384 HA -0.12 0.17 0.53 -0.75 4.63 4.46 8aatA1 ASP 384 HB2 -0.17 0.06 0.08 -0.04 2.71 2.64 8aatA1 ASP 384 HB3 -0.04 -0.01 0.01 -0.04 2.70 2.62 8aatA1 GLY 385 H -0.11 0.31 -0.28 -0.55 8.43 7.81 8aatA1 GLY 385 HA2 -0.08 0.05 0.16 -0.51 4.01 3.63 8aatA1 GLY 385 HA3 -0.16 0.15 0.44 -0.51 4.01 3.93 8aatA1 ARG 386 H -0.19 -0.06 -0.23 -0.55 8.46 7.43 8aatA1 ARG 386 HA 0.01 0.27 0.68 -0.75 4.34 4.54 8aatA1 ARG 386 HB2 0.04 -0.02 -0.07 -0.04 1.90 1.81 8aatA1 ARG 386 HB3 0.04 -0.16 0.05 -0.04 1.80 1.69 8aatA1 ARG 386 HG2 0.28 0.10 -0.37 -0.04 1.67 1.63 8aatA1 ARG 386 HG3 0.40 0.18 -0.11 -0.04 1.67 2.10 8aatA1 ARG 386 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.02 8aatA1 ARG 386 HD3 0.13 -0.08 -0.07 -0.04 3.22 3.15 8aatA1 ILE 387 H 0.15 0.72 0.38 -0.55 8.25 8.95 8aatA1 ILE 387 HA 0.08 0.24 1.02 -0.75 4.18 4.77 8aatA1 ILE 387 HB 0.02 0.02 0.02 -0.04 1.89 1.91 8aatA1 ILE 387 HG12 0.06 0.03 -0.00 -0.04 1.49 1.53 8aatA1 ILE 387 HG13 0.03 -0.03 -0.49 -0.04 1.21 0.68 8aatA1 ILE 387 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.70 8aatA1 ILE 387 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 8aatA1 SER 388 H 0.09 0.51 0.26 -0.55 8.46 8.78 8aatA1 SER 388 HA -0.04 0.17 0.72 -0.75 4.49 4.59 8aatA1 SER 388 HB2 0.22 0.05 -0.08 -0.04 3.95 4.10 8aatA1 SER 388 HB3 0.04 -0.19 0.02 -0.04 3.93 3.76 8aatA1 VAL 389 H -0.12 1.00 0.33 -0.55 8.24 8.90 8aatA1 VAL 389 HA -0.04 0.06 0.43 -0.75 4.13 3.83 8aatA1 VAL 389 HB -0.05 0.02 0.09 -0.04 2.12 2.13 8aatA1 VAL 389 HG13 -0.03 0.02 0.02 -0.04 0.97 0.93 8aatA1 VAL 389 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.80 8aatA1 ALA 390 H -0.09 0.07 -0.32 -0.55 8.40 7.52 8aatA1 ALA 390 HA -0.11 0.10 0.38 -0.75 4.34 3.96 8aatA1 ALA 390 HB3 -0.06 -0.04 0.02 -0.04 1.41 1.28 8aatA1 GLY 391 H -0.06 0.24 -0.36 -0.55 8.43 7.70 8aatA1 GLY 391 HA2 -0.08 0.04 0.42 -0.51 4.01 3.88 8aatA1 GLY 391 HA3 -0.06 0.13 0.30 -0.51 4.01 3.87 8aatA1 VAL 392 H -0.06 0.44 -0.51 -0.55 8.24 7.57 8aatA1 VAL 392 HA -0.02 0.02 0.70 -0.75 4.13 4.08 8aatA1 VAL 392 HB -0.04 0.14 0.09 -0.04 2.12 2.26 8aatA1 VAL 392 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 8aatA1 VAL 392 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.75 8aatA1 ALA 393 H -0.01 0.12 0.16 -0.55 8.40 8.12 8aatA1 ALA 393 HA -0.04 0.23 0.83 -0.75 4.34 4.61 8aatA1 ALA 393 HB3 -0.02 0.04 0.08 -0.04 1.41 1.46 8aatA1 SER 394 H -0.02 0.22 0.21 -0.55 8.46 8.33 8aatA1 SER 394 HA -0.02 0.08 0.40 -0.75 4.49 4.20 8aatA1 SER 394 HB2 -0.01 0.05 0.09 -0.04 3.95 4.03 8aatA1 SER 394 HB3 -0.02 0.02 0.18 -0.04 3.93 4.07 8aatA1 SER 395 H -0.01 0.11 -0.18 -0.55 8.46 7.85 8aatA1 SER 395 HA 0.00 0.11 0.49 -0.75 4.49 4.33 8aatA1 SER 395 HB2 -0.00 0.04 0.13 -0.04 3.95 4.07 8aatA1 SER 395 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 8aatA1 ASN 396 H 0.01 0.36 -0.25 -0.55 8.53 8.11 8aatA1 ASN 396 HA 0.08 0.14 0.91 -0.75 4.76 5.14 8aatA1 ASN 396 HB2 0.15 0.06 0.13 -0.04 2.88 3.18 8aatA1 ASN 396 HB3 0.05 0.08 -0.15 -0.04 2.79 2.73 8aatA1 ASN 396 HD21 0.03 0.23 0.10 -0.04 7.03 7.35 8aatA1 ASN 396 HD22 0.06 0.12 0.00 -0.04 7.74 7.88 8aatA1 VAL 397 H 0.01 0.44 0.09 -0.55 8.24 8.23 8aatA1 VAL 397 HA -0.02 0.05 0.42 -0.75 4.13 3.83 8aatA1 VAL 397 HB -0.02 0.07 0.04 -0.04 2.12 2.16 8aatA1 VAL 397 HG13 -0.02 0.05 0.01 -0.04 0.97 0.98 8aatA1 VAL 397 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 8aatA1 GLY 398 H 0.02 0.17 -0.29 -0.55 8.43 7.79 8aatA1 GLY 398 HA2 -0.00 0.09 0.34 -0.51 4.01 3.93 8aatA1 GLY 398 HA3 0.03 0.09 0.23 -0.51 4.01 3.84 8aatA1 TYR 399 H 0.16 0.12 -0.23 -0.55 8.29 7.79 8aatA1 TYR 399 HA 0.05 0.03 0.40 -0.75 4.56 4.29 8aatA1 TYR 399 HB2 0.02 -0.02 0.15 -0.04 3.06 3.17 8aatA1 TYR 399 HB3 0.02 0.19 0.19 -0.04 2.98 3.33 8aatA1 TYR 399 HD2 0.08 -0.03 0.01 -0.04 7.15 7.17 8aatA1 TYR 399 HE2 0.21 0.08 -0.03 -0.04 6.85 7.07 8aatA1 LEU 400 H 0.03 0.56 -0.16 -0.55 8.37 8.25 8aatA1 LEU 400 HA -0.31 0.02 0.42 -0.75 4.35 3.73 8aatA1 LEU 400 HB2 -0.04 0.03 0.03 -0.04 1.64 1.61 8aatA1 LEU 400 HB3 -0.07 0.08 0.11 -0.04 1.64 1.71 8aatA1 LEU 400 HG -0.17 0.01 -0.24 -0.04 1.64 1.20 8aatA1 LEU 400 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 8aatA1 LEU 400 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 8aatA1 ALA 401 H -0.10 0.51 -0.22 -0.55 8.40 8.05 8aatA1 ALA 401 HA -0.24 0.01 0.36 -0.75 4.34 3.70 8aatA1 ALA 401 HB3 -0.10 0.05 -0.03 -0.04 1.41 1.29 8aatA1 HIS 402 H -0.01 0.53 -0.20 -0.55 8.41 8.18 8aatA1 HIS 402 HA -0.04 0.03 0.38 -0.75 4.63 4.24 8aatA1 HIS 402 HB2 -0.01 0.01 0.10 -0.04 3.26 3.33 8aatA1 HIS 402 HB3 -0.16 0.26 0.24 -0.04 3.20 3.50 8aatA1 HIS 402 HD2 0.13 0.03 -0.06 -0.04 6.97 7.02 8aatA1 HIS 402 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.76 8aatA1 ALA 403 H -0.45 0.68 -0.02 -0.55 8.40 8.07 8aatA1 ALA 403 HA -1.48 -0.01 0.41 -0.75 4.34 2.52 8aatA1 ALA 403 HB3 -0.97 0.01 0.07 -0.04 1.41 0.49 8aatA1 ILE 404 H -0.39 0.64 -0.22 -0.55 8.25 7.74 8aatA1 ILE 404 HA -0.26 -0.03 0.34 -0.75 4.18 3.47 8aatA1 ILE 404 HB -0.39 0.14 0.10 -0.04 1.89 1.70 8aatA1 ILE 404 HG12 -0.24 -0.10 -0.05 -0.04 1.49 1.06 8aatA1 ILE 404 HG13 -0.30 0.14 0.04 -0.04 1.21 1.05 8aatA1 ILE 404 HG23 -0.53 -0.03 -0.14 -0.04 0.93 0.18 8aatA1 ILE 404 HD13 -0.32 -0.02 -0.11 -0.04 0.88 0.38 8aatA1 HIS 405 H -0.17 0.52 -0.26 -0.55 8.41 7.96 8aatA1 HIS 405 HA -0.00 -0.04 0.41 -0.75 4.63 4.24 8aatA1 HIS 405 HB2 -0.08 0.01 0.11 -0.04 3.26 3.26 8aatA1 HIS 405 HB3 -0.15 0.17 0.21 -0.04 3.20 3.39 8aatA1 HIS 405 HD2 0.02 -0.03 -0.00 -0.04 6.97 6.91 8aatA1 HIS 405 HE1 0.08 -0.01 -0.07 -0.04 7.75 7.70 8aatA1 GLN 406 H -0.39 0.57 -0.08 -0.55 8.47 8.02 8aatA1 GLN 406 HA -0.32 0.00 0.33 -0.75 4.36 3.62 8aatA1 GLN 406 HB2 -0.35 0.12 0.07 -0.04 2.15 1.95 8aatA1 GLN 406 HB3 -0.01 -0.07 0.00 -0.04 2.02 1.90 8aatA1 GLN 406 HG2 -0.62 0.27 0.09 -0.04 2.40 2.09 8aatA1 GLN 406 HG3 -0.34 -0.05 -0.03 -0.04 2.39 1.93 8aatA1 GLN 406 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 8aatA1 GLN 406 HE22 -0.15 0.06 -0.01 -0.04 7.69 7.55 8aatA1 VAL 408 H -0.20 0.41 -0.33 -0.55 8.24 7.57 8aatA1 VAL 408 HA -0.02 0.11 0.76 -0.75 4.13 4.23 8aatA1 VAL 408 HB -0.01 -0.11 0.18 -0.04 2.12 2.15 8aatA1 VAL 408 HG13 -0.03 0.06 -0.07 -0.04 0.97 0.89 8aatA1 VAL 408 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 8aatA1 THR 409 H -0.05 0.41 -0.27 -0.55 8.28 7.83 8aatA1 THR 409 HA 0.01 0.10 0.88 -0.75 4.39 4.62 8aatA1 THR 409 HB -0.08 -0.08 0.10 -0.04 4.32 4.22 8aatA1 THR 409 HG23 0.13 -0.00 -0.12 -0.04 1.22 1.19 8aatA1 LYS 410 H -0.06 0.38 -0.02 -0.55 8.42 8.17 8aatA1 LYS 410 HA 0.11 0.01 0.17 -0.75 4.32 3.86 8aatA1 LYS 410 HB2 -0.12 0.15 0.06 -0.04 1.87 1.91 8aatA1 LYS 410 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.70 8aatA1 LYS 410 HG2 -0.13 -0.03 0.02 -0.04 1.46 1.28 8aatA1 LYS 410 HG3 -0.84 0.08 -0.11 -0.04 1.46 0.55 8aatA1 LYS 410 HD2 -0.18 0.03 0.03 -0.04 1.69 1.54 8aatA1 LYS 410 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.54 8aatA1 LYS 410 HE2 -0.14 0.06 -0.02 -0.04 2.99 2.84 8aatA1 LYS 410 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.86