============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 15 1.000 -1.813 17.961 -7.003 -99.200 -91.000 TRP 16 1.040 -11.720 22.304 -7.415 -99.200 -91.000 TRP6 16 1.020 -13.252 20.972 -6.216 -99.200 -91.000 PHE 27 1.000 3.803 30.355 -9.747 -99.200 -91.000 PHE 31 1.000 4.688 17.161 -0.379 -99.200 -91.000 TRP 39 1.040 9.648 22.540 -1.333 -99.200 -91.000 TRP6 39 1.020 11.095 22.504 0.521 -99.200 -91.000 PHE 41 1.000 16.237 30.009 -7.680 -99.200 -91.000 HIS 58 0.900 1.365 32.699 -20.799 -99.200 -91.000 TYR 61 0.840 1.219 31.533 -15.007 -99.200 -91.000 PHE 91 1.000 15.824 25.508 -31.060 -99.200 -91.000 HIS 110 0.900 8.898 15.916 -12.281 -99.200 -91.000 PHE 118 1.000 18.842 17.129 -9.093 -99.200 -91.000 TRP 119 1.040 22.903 19.369 -7.076 -99.200 -91.000 TRP6 119 1.020 23.400 20.244 -9.198 -99.200 -91.000 TYR 132 0.840 30.212 6.905 -22.515 -99.200 -91.000 PHE 136 1.000 24.478 10.801 -20.959 -99.200 -91.000 PHE 138 1.000 19.714 13.046 -15.294 -99.200 -91.000 TYR 149 0.840 5.407 8.000 -12.889 -99.200 -91.000 TYR 151 0.840 7.320 2.559 -17.487 -99.200 -91.000 HIS 163 0.900 22.859 0.210 -18.708 -99.200 -91.000 PHE 168 1.000 12.305 8.892 -23.832 -99.200 -91.000 PHE 180 1.000 6.613 -2.348 -19.584 -99.200 -91.000 PHE 186 1.000 10.887 -2.109 -20.749 -99.200 -91.000 TRP 188 1.040 8.157 4.458 -13.256 -99.200 -91.000 TRP6 188 1.020 7.997 4.415 -10.900 -99.200 -91.000 PHE 193 1.000 13.951 15.277 -20.934 -99.200 -91.000 TRP 195 1.040 19.980 19.642 -24.005 -99.200 -91.000 TRP6 195 1.020 17.816 18.751 -23.760 -99.200 -91.000 PHE 200 1.000 17.003 20.163 -27.197 -99.200 -91.000 TYR 212 0.840 17.773 24.700 -36.762 -99.200 -91.000 PHE 223 1.000 5.624 38.603 -25.215 -99.200 -91.000 TYR 230 0.840 6.998 30.065 -28.286 -99.200 -91.000 TYR 240 0.840 4.129 12.162 -27.241 -99.200 -91.000 PHE 256 1.000 17.438 11.541 -8.376 -99.200 -91.000 TRP 258 1.040 11.177 12.000 -10.153 -99.200 -91.000 TRP6 258 1.020 9.575 10.655 -11.249 -99.200 -91.000 TRP 264 1.040 -6.000 16.204 -4.527 -99.200 -91.000 TRP6 264 1.020 -4.777 17.462 -2.956 -99.200 -91.000 TYR 273 0.840 -3.617 4.335 2.026 -99.200 -91.000 PHE 289 1.000 -3.827 12.262 1.399 -99.200 -91.000 HIS 293 0.900 -10.792 25.247 5.870 -99.200 -91.000 TYR 321 0.840 -12.924 5.752 -11.101 -99.200 -91.000 PHE 333 1.000 -14.309 27.681 -11.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x5sA1 VAL 1 HA 0.02 -0.09 0.18 -0.75 4.13 3.48 2x5sA1 VAL 1 HB 0.00 0.00 0.13 -0.04 2.12 2.22 2x5sA1 VAL 1 HG13 0.02 -0.01 0.05 -0.04 0.97 0.98 2x5sA1 VAL 1 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 2x5sA1 MET 2 H 0.02 0.19 0.06 -0.55 8.47 8.20 2x5sA1 MET 2 HA 0.03 0.08 0.35 -0.75 4.52 4.23 2x5sA1 MET 2 HB2 0.03 0.24 0.38 -0.04 2.15 2.76 2x5sA1 MET 2 HB3 0.04 -0.07 -0.02 -0.04 2.03 1.94 2x5sA1 MET 2 HG2 0.06 0.14 -0.17 -0.04 2.63 2.61 2x5sA1 MET 2 HG3 0.04 -0.06 0.02 -0.04 2.56 2.52 2x5sA1 MET 2 HE3 0.12 -0.02 -0.12 -0.04 2.10 2.05 2x5sA1 LYS 3 H 0.03 0.57 0.34 -0.55 8.42 8.81 2x5sA1 LYS 3 HA 0.05 0.37 1.08 -0.75 4.32 5.06 2x5sA1 LYS 3 HB2 0.04 -0.06 0.09 -0.04 1.87 1.89 2x5sA1 LYS 3 HB3 0.04 0.06 0.01 -0.04 1.79 1.86 2x5sA1 LYS 3 HG2 0.04 -0.15 -0.13 -0.04 1.46 1.18 2x5sA1 LYS 3 HG3 0.05 -0.03 -0.06 -0.04 1.46 1.38 2x5sA1 LYS 3 HD2 0.05 0.06 -0.05 -0.04 1.69 1.70 2x5sA1 LYS 3 HD3 0.04 0.13 0.06 -0.04 1.68 1.86 2x5sA1 LYS 3 HE2 0.04 0.01 -0.07 -0.04 2.99 2.92 2x5sA1 LYS 3 HE3 0.04 0.06 -0.04 -0.04 2.99 3.01 2x5sA1 ALA 4 H 0.06 0.75 0.43 -0.55 8.40 9.09 2x5sA1 ALA 4 HA 0.01 0.19 1.01 -0.75 4.34 4.80 2x5sA1 ALA 4 HB3 0.10 -0.01 0.03 -0.04 1.41 1.48 2x5sA1 LEU 5 H -0.03 0.83 0.29 -0.55 8.37 8.92 2x5sA1 LEU 5 HA 0.04 0.27 1.01 -0.75 4.35 4.92 2x5sA1 LEU 5 HB2 0.03 0.05 -0.16 -0.04 1.64 1.52 2x5sA1 LEU 5 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 2x5sA1 LEU 5 HG 0.05 -0.14 -0.21 -0.04 1.64 1.30 2x5sA1 LEU 5 HD13 0.07 0.04 -0.21 -0.04 0.93 0.80 2x5sA1 LEU 5 HD23 0.11 -0.00 -0.13 -0.04 0.89 0.82 2x5sA1 ILE 6 H 0.05 0.87 0.34 -0.55 8.25 8.96 2x5sA1 ILE 6 HA -0.00 0.26 0.93 -0.75 4.18 4.62 2x5sA1 ILE 6 HB 0.04 0.02 0.14 -0.04 1.89 2.05 2x5sA1 ILE 6 HG12 0.02 0.04 -0.15 -0.04 1.49 1.36 2x5sA1 ILE 6 HG13 0.07 -0.00 -0.21 -0.04 1.21 1.03 2x5sA1 ILE 6 HG23 -0.01 -0.03 -0.30 -0.04 0.93 0.56 2x5sA1 ILE 6 HD13 0.16 0.00 -0.17 -0.04 0.88 0.83 2x5sA1 LEU 7 H 0.00 0.56 0.25 -0.55 8.37 8.63 2x5sA1 LEU 7 HA 0.06 0.21 0.81 -0.75 4.35 4.67 2x5sA1 LEU 7 HB2 0.04 -0.08 0.15 -0.04 1.64 1.71 2x5sA1 LEU 7 HB3 0.08 -0.06 -0.00 -0.04 1.64 1.61 2x5sA1 LEU 7 HG 0.06 0.12 -0.11 -0.04 1.64 1.67 2x5sA1 LEU 7 HD13 0.15 -0.03 -0.06 -0.04 0.93 0.94 2x5sA1 LEU 7 HD23 0.11 0.01 -0.27 -0.04 0.89 0.70 2x5sA1 ALA 8 H 0.04 0.80 0.23 -0.55 8.40 8.92 2x5sA1 ALA 8 HA -0.07 0.05 0.88 -0.75 4.34 4.45 2x5sA1 ALA 8 HB3 -0.07 0.01 -0.04 -0.04 1.41 1.27 2x5sA1 GLY 9 H -0.02 0.41 0.14 -0.55 8.43 8.41 2x5sA1 GLY 9 HA2 0.01 0.05 0.46 -0.51 4.01 4.02 2x5sA1 GLY 9 HA3 0.08 0.03 0.33 -0.51 4.01 3.94 2x5sA1 GLY 10 H 0.03 0.15 0.07 -0.55 8.43 8.14 2x5sA1 GLY 10 HA2 0.05 0.00 0.45 -0.51 4.01 4.00 2x5sA1 GLY 10 HA3 0.02 0.23 0.65 -0.51 4.01 4.41 2x5sA1 SER 11 H 0.06 0.14 0.20 -0.55 8.46 8.31 2x5sA1 SER 11 HA 0.05 0.19 0.58 -0.75 4.49 4.56 2x5sA1 SER 11 HB2 0.06 0.03 0.18 -0.04 3.95 4.17 2x5sA1 SER 11 HB3 0.06 0.00 0.19 -0.04 3.93 4.14 2x5sA1 GLY 12 H 0.06 0.65 0.19 -0.55 8.43 8.78 2x5sA1 GLY 12 HA2 0.13 0.16 0.73 -0.51 4.01 4.52 2x5sA1 GLY 12 HA3 0.07 0.09 0.21 -0.51 4.01 3.87 2x5sA1 GLU 13 H 0.09 0.05 -0.37 -0.55 8.60 7.82 2x5sA1 GLU 13 HA 0.16 0.18 0.21 -0.75 4.29 4.09 2x5sA1 GLU 13 HB2 0.08 0.06 0.08 -0.04 2.09 2.26 2x5sA1 GLU 13 HB3 0.08 0.07 0.12 -0.04 1.99 2.22 2x5sA1 GLU 13 HG2 0.05 -0.11 0.00 -0.04 2.34 2.24 2x5sA1 GLU 13 HG3 0.03 -0.00 -0.10 -0.04 2.34 2.22 2x5sA1 ARG 14 H 0.02 0.14 -0.34 -0.55 8.46 7.73 2x5sA1 ARG 14 HA -0.03 0.08 0.32 -0.75 4.34 3.96 2x5sA1 ARG 14 HB2 -0.29 0.13 0.09 -0.04 1.90 1.80 2x5sA1 ARG 14 HB3 -0.34 -0.06 0.21 -0.04 1.80 1.57 2x5sA1 ARG 14 HG2 -0.04 -0.07 0.06 -0.04 1.67 1.58 2x5sA1 ARG 14 HG3 -0.03 -0.07 0.05 -0.04 1.67 1.58 2x5sA1 ARG 14 HD2 -0.07 0.19 0.13 -0.04 3.22 3.42 2x5sA1 ARG 14 HD3 -0.12 -0.08 0.10 -0.04 3.22 3.08 2x5sA1 PHE 15 H 0.08 0.42 -0.50 -0.55 8.34 7.78 2x5sA1 PHE 15 HA -0.89 0.17 0.77 -0.75 4.62 3.92 2x5sA1 PHE 15 HB2 -0.24 0.14 0.03 -0.04 3.15 3.05 2x5sA1 PHE 15 HB3 -0.53 -0.07 0.11 -0.04 3.06 2.54 2x5sA1 PHE 15 HD2 -1.36 -0.01 -0.11 -0.04 7.28 5.76 2x5sA1 PHE 15 HE2 -0.39 0.11 -0.24 -0.04 7.38 6.81 2x5sA1 PHE 15 HZ -0.25 -0.05 -0.40 -0.04 7.32 6.59 2x5sA1 TRP 16 H 0.38 0.34 -0.30 -0.55 7.97 7.85 2x5sA1 TRP 16 HA 0.21 0.10 0.49 -0.75 4.62 4.67 2x5sA1 TRP 16 HB2 0.12 0.09 0.08 -0.04 3.23 3.48 2x5sA1 TRP 16 HB3 0.14 -0.02 0.01 -0.04 3.23 3.32 2x5sA1 TRP 16 HD1 0.14 0.08 -0.05 -0.04 7.22 7.34 2x5sA1 TRP 16 HE1 0.05 0.04 -0.06 -0.04 10.20 10.20 2x5sA1 TRP 16 HE3 0.11 -0.06 -0.49 -0.04 7.59 7.11 2x5sA1 TRP 16 HZ2 -0.02 0.13 -0.00 -0.04 7.44 7.51 2x5sA1 TRP 16 HZ3 0.01 -0.02 -0.28 -0.04 7.13 6.80 2x5sA1 TRP 16 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.13 2x5sA1 PRO 17 HA -1.83 0.12 0.14 -0.51 4.44 2.36 2x5sA1 PRO 17 HB2 -0.83 -0.08 -0.14 -0.04 2.28 1.19 2x5sA1 PRO 17 HB3 -2.46 0.02 -0.28 -0.04 2.02 -0.75 2x5sA1 PRO 17 HG2 -0.36 -0.01 -0.26 -0.04 2.03 1.35 2x5sA1 PRO 17 HG3 -0.54 0.13 -0.33 -0.04 2.03 1.25 2x5sA1 PRO 17 HD2 -0.04 0.04 -0.06 -0.04 3.68 3.58 2x5sA1 PRO 17 HD3 -0.13 0.07 0.21 -0.04 3.65 3.76 2x5sA1 LEU 18 H 0.28 0.43 0.06 -0.55 8.37 8.58 2x5sA1 LEU 18 HA 0.02 0.03 0.48 -0.75 4.35 4.12 2x5sA1 LEU 18 HB2 0.42 -0.04 0.04 -0.04 1.64 2.02 2x5sA1 LEU 18 HB3 0.25 0.12 0.14 -0.04 1.64 2.11 2x5sA1 LEU 18 HG 0.05 -0.04 -0.21 -0.04 1.64 1.40 2x5sA1 LEU 18 HD13 0.06 0.00 0.00 -0.04 0.93 0.96 2x5sA1 LEU 18 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.81 2x5sA1 SER 19 H 0.16 0.29 -0.28 -0.55 8.46 8.08 2x5sA1 SER 19 HA 0.07 0.03 0.48 -0.75 4.49 4.32 2x5sA1 SER 19 HB2 0.10 -0.06 -0.09 -0.04 3.95 3.86 2x5sA1 SER 19 HB3 0.11 -0.07 -0.08 -0.04 3.93 3.86 2x5sA1 THR 20 H 0.09 0.05 0.08 -0.55 8.28 7.96 2x5sA1 THR 20 HA 0.22 0.20 0.55 -0.75 4.39 4.61 2x5sA1 THR 20 HB 0.06 -0.13 -0.00 -0.04 4.32 4.21 2x5sA1 THR 20 HG23 0.07 0.03 0.07 -0.04 1.22 1.34 2x5sA1 PRO 21 HA 0.24 0.15 0.01 -0.51 4.44 4.33 2x5sA1 PRO 21 HB2 0.11 0.04 -0.07 -0.04 2.28 2.32 2x5sA1 PRO 21 HB3 0.46 0.10 0.05 -0.04 2.02 2.59 2x5sA1 PRO 21 HG2 -0.14 -0.02 0.06 -0.04 2.03 1.89 2x5sA1 PRO 21 HG3 -0.66 0.12 0.06 -0.04 2.03 1.50 2x5sA1 PRO 21 HD2 -0.01 0.04 0.10 -0.04 3.68 3.78 2x5sA1 PRO 21 HD3 0.06 0.20 0.19 -0.04 3.65 4.06 2x5sA1 GLU 22 H 0.04 0.14 -0.07 -0.55 8.60 8.17 2x5sA1 GLU 22 HA 0.07 0.16 0.75 -0.75 4.29 4.52 2x5sA1 GLU 22 HB2 0.05 0.01 -0.01 -0.04 2.09 2.10 2x5sA1 GLU 22 HB3 0.07 -0.02 0.11 -0.04 1.99 2.11 2x5sA1 GLU 22 HG2 0.01 -0.05 -0.15 -0.04 2.34 2.11 2x5sA1 GLU 22 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.31 2x5sA1 THR 23 H 0.09 0.23 -0.66 -0.55 8.28 7.40 2x5sA1 THR 23 HA 0.06 0.08 0.18 -0.75 4.39 3.96 2x5sA1 THR 23 HB 0.09 0.14 -0.04 -0.04 4.32 4.47 2x5sA1 THR 23 HG23 0.06 0.02 -0.20 -0.04 1.22 1.06 2x5sA1 PRO 24 HA -0.07 0.22 0.60 -0.51 4.44 4.68 2x5sA1 PRO 24 HB2 -0.26 -0.10 -0.03 -0.04 2.28 1.85 2x5sA1 PRO 24 HB3 -0.44 -0.00 0.06 -0.04 2.02 1.60 2x5sA1 PRO 24 HG2 -0.49 0.04 0.03 -0.04 2.03 1.57 2x5sA1 PRO 24 HG3 -0.81 0.10 0.06 -0.04 2.03 1.35 2x5sA1 PRO 24 HD2 0.15 0.07 0.14 -0.04 3.68 3.99 2x5sA1 PRO 24 HD3 0.03 0.13 0.16 -0.04 3.65 3.92 2x5sA1 LYS 25 H -0.05 0.72 0.10 -0.55 8.42 8.63 2x5sA1 LYS 25 HA -0.06 0.05 0.17 -0.75 4.32 3.73 2x5sA1 LYS 25 HB2 0.01 0.13 -0.52 -0.04 1.87 1.46 2x5sA1 LYS 25 HB3 -0.04 -0.05 -0.11 -0.04 1.79 1.55 2x5sA1 LYS 25 HG2 -0.10 -0.02 -0.12 -0.04 1.46 1.17 2x5sA1 LYS 25 HG3 -0.07 -0.06 0.03 -0.04 1.46 1.33 2x5sA1 LYS 25 HD2 0.11 0.05 0.05 -0.04 1.69 1.85 2x5sA1 LYS 25 HD3 0.04 -0.09 -0.02 -0.04 1.68 1.56 2x5sA1 LYS 25 HE2 -0.03 -0.06 0.03 -0.04 2.99 2.89 2x5sA1 LYS 25 HE3 0.09 0.10 0.08 -0.04 2.99 3.22 2x5sA1 GLN 26 H -0.23 0.05 -0.38 -0.55 8.47 7.36 2x5sA1 GLN 26 HA -0.17 0.13 0.16 -0.75 4.36 3.73 2x5sA1 GLN 26 HB2 -0.28 0.07 0.00 -0.04 2.15 1.90 2x5sA1 GLN 26 HB3 -0.24 -0.05 -0.05 -0.04 2.02 1.64 2x5sA1 GLN 26 HG2 -1.38 0.08 -0.31 -0.04 2.40 0.74 2x5sA1 GLN 26 HG3 -0.58 0.06 -0.13 -0.04 2.39 1.70 2x5sA1 GLN 26 HE21 -0.42 -0.03 -0.12 -0.04 6.97 6.36 2x5sA1 GLN 26 HE22 -0.64 0.07 -0.13 -0.04 7.69 6.95 2x5sA1 PHE 27 H -0.17 0.37 -0.48 -0.55 8.34 7.51 2x5sA1 PHE 27 HA -0.06 0.09 0.73 -0.75 4.62 4.63 2x5sA1 PHE 27 HB2 -0.09 0.10 -0.02 -0.04 3.15 3.10 2x5sA1 PHE 27 HB3 -0.06 0.01 0.08 -0.04 3.06 3.05 2x5sA1 PHE 27 HD2 -0.15 0.04 -0.04 -0.04 7.28 7.10 2x5sA1 PHE 27 HE2 -0.25 0.02 -0.15 -0.04 7.38 6.97 2x5sA1 PHE 27 HZ 0.02 0.07 -0.12 -0.04 7.32 7.26 2x5sA1 LEU 28 H -0.06 0.50 -0.16 -0.55 8.37 8.11 2x5sA1 LEU 28 HA -0.03 0.07 0.43 -0.75 4.35 4.06 2x5sA1 LEU 28 HB2 -0.24 0.09 0.11 -0.04 1.64 1.56 2x5sA1 LEU 28 HB3 -0.25 -0.04 -0.07 -0.04 1.64 1.24 2x5sA1 LEU 28 HG -0.09 0.02 -0.04 -0.04 1.64 1.49 2x5sA1 LEU 28 HD13 -0.40 0.01 -0.01 -0.04 0.93 0.48 2x5sA1 LEU 28 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 2x5sA1 LYS 29 H -0.03 0.19 -0.00 -0.55 8.42 8.02 2x5sA1 LYS 29 HA 0.05 0.29 0.54 -0.75 4.32 4.45 2x5sA1 LYS 29 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2x5sA1 LYS 29 HB3 0.04 -0.07 -0.12 -0.04 1.79 1.60 2x5sA1 LYS 29 HG2 0.02 -0.03 -0.49 -0.04 1.46 0.92 2x5sA1 LYS 29 HG3 0.02 0.09 -0.14 -0.04 1.46 1.39 2x5sA1 LYS 29 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 2x5sA1 LYS 29 HD3 0.00 0.07 -0.51 -0.04 1.68 1.20 2x5sA1 LYS 29 HE2 -0.00 -0.08 -0.07 -0.04 2.99 2.80 2x5sA1 LYS 29 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 2x5sA1 LEU 30 H -0.10 0.25 -0.28 -0.55 8.37 7.70 2x5sA1 LEU 30 HA -0.26 0.08 0.37 -0.75 4.35 3.79 2x5sA1 LEU 30 HB2 -0.35 0.04 -0.03 -0.04 1.64 1.27 2x5sA1 LEU 30 HB3 -0.92 -0.01 -0.04 -0.04 1.64 0.63 2x5sA1 LEU 30 HG -0.43 -0.06 -0.15 -0.04 1.64 0.96 2x5sA1 LEU 30 HD13 -0.76 0.00 -0.10 -0.04 0.93 0.03 2x5sA1 LEU 30 HD23 -0.46 0.00 -0.08 -0.04 0.89 0.31 2x5sA1 PHE 31 H 0.17 0.27 -0.21 -0.55 8.34 8.02 2x5sA1 PHE 31 HA 0.08 0.16 0.93 -0.75 4.62 5.04 2x5sA1 PHE 31 HB2 -0.09 0.03 -0.03 -0.04 3.15 3.01 2x5sA1 PHE 31 HB3 -0.10 0.03 -0.06 -0.04 3.06 2.89 2x5sA1 PHE 31 HD2 -0.07 0.01 -0.09 -0.04 7.28 7.08 2x5sA1 PHE 31 HE2 -0.06 0.00 -0.12 -0.04 7.38 7.16 2x5sA1 PHE 31 HZ -0.04 -0.03 -0.08 -0.04 7.32 7.13 2x5sA1 GLY 32 H 0.25 0.18 0.10 -0.55 8.43 8.41 2x5sA1 GLY 32 HA2 0.22 0.04 0.29 -0.51 4.01 4.05 2x5sA1 GLY 32 HA3 0.47 0.06 0.19 -0.51 4.01 4.23 2x5sA1 ASN 33 H 0.14 0.08 -0.33 -0.55 8.53 7.88 2x5sA1 ASN 33 HA 0.06 0.01 0.21 -0.75 4.76 4.28 2x5sA1 ASN 33 HB2 0.05 -0.07 -0.12 -0.04 2.88 2.70 2x5sA1 ASN 33 HB3 0.03 0.14 0.05 -0.04 2.79 2.98 2x5sA1 ASN 33 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 2x5sA1 ASN 33 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 2x5sA1 LYS 34 H 0.21 0.48 -0.30 -0.55 8.42 8.25 2x5sA1 LYS 34 HA -0.15 0.12 0.79 -0.75 4.32 4.33 2x5sA1 LYS 34 HB2 -0.80 0.03 -0.02 -0.04 1.87 1.04 2x5sA1 LYS 34 HB3 -1.00 -0.05 -0.04 -0.04 1.79 0.66 2x5sA1 LYS 34 HG2 -0.35 0.04 0.04 -0.04 1.46 1.15 2x5sA1 LYS 34 HG3 -0.33 0.17 -0.23 -0.04 1.46 1.03 2x5sA1 LYS 34 HD2 -2.19 -0.04 -0.08 -0.04 1.69 -0.66 2x5sA1 LYS 34 HD3 -0.71 -0.02 -0.05 -0.04 1.68 0.85 2x5sA1 LYS 34 HE2 -0.29 0.01 -0.02 -0.04 2.99 2.64 2x5sA1 LYS 34 HE3 -0.39 0.02 -0.03 -0.04 2.99 2.55 2x5sA1 SER 35 H -0.09 0.12 0.10 -0.55 8.46 8.05 2x5sA1 SER 35 HA 0.05 0.30 0.24 -0.75 4.49 4.34 2x5sA1 SER 35 HB2 0.05 0.08 0.12 -0.04 3.95 4.15 2x5sA1 SER 35 HB3 0.05 0.06 0.08 -0.04 3.93 4.08 2x5sA1 LEU 36 H 0.04 0.41 0.22 -0.55 8.37 8.49 2x5sA1 LEU 36 HA 0.28 0.03 0.48 -0.75 4.35 4.38 2x5sA1 LEU 36 HB2 -0.04 -0.02 0.19 -0.04 1.64 1.73 2x5sA1 LEU 36 HB3 0.01 0.06 0.17 -0.04 1.64 1.84 2x5sA1 LEU 36 HG -0.05 0.10 0.11 -0.04 1.64 1.75 2x5sA1 LEU 36 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.66 2x5sA1 LEU 36 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 2x5sA1 MET 37 H -0.06 0.49 0.04 -0.55 8.47 8.39 2x5sA1 MET 37 HA -0.03 0.13 0.48 -0.75 4.52 4.36 2x5sA1 MET 37 HB2 -0.24 -0.04 0.06 -0.04 2.15 1.90 2x5sA1 MET 37 HB3 -0.12 -0.01 -0.02 -0.04 2.03 1.84 2x5sA1 MET 37 HG2 -0.07 0.02 -0.16 -0.04 2.63 2.38 2x5sA1 MET 37 HG3 -0.09 -0.02 -0.00 -0.04 2.56 2.41 2x5sA1 MET 37 HE3 -0.09 0.00 -0.12 -0.04 2.10 1.86 2x5sA1 ARG 38 H -0.03 0.07 -0.29 -0.55 8.46 7.66 2x5sA1 ARG 38 HA 0.01 0.08 0.36 -0.75 4.34 4.03 2x5sA1 ARG 38 HB2 -0.09 -0.01 0.12 -0.04 1.90 1.88 2x5sA1 ARG 38 HB3 -0.25 0.05 0.11 -0.04 1.80 1.67 2x5sA1 ARG 38 HG2 -0.26 0.00 0.04 -0.04 1.67 1.41 2x5sA1 ARG 38 HG3 -0.30 -0.02 -0.20 -0.04 1.67 1.11 2x5sA1 ARG 38 HD2 0.00 -0.06 0.07 -0.04 3.22 3.19 2x5sA1 ARG 38 HD3 -0.06 0.20 0.14 -0.04 3.22 3.45 2x5sA1 TRP 39 H -0.01 0.61 -0.16 -0.55 7.97 7.87 2x5sA1 TRP 39 HA 0.00 -0.01 0.38 -0.75 4.62 4.25 2x5sA1 TRP 39 HB2 -0.03 0.18 0.13 -0.04 3.23 3.47 2x5sA1 TRP 39 HB3 -0.05 -0.08 -0.05 -0.04 3.23 3.01 2x5sA1 TRP 39 HD1 0.03 0.01 -0.28 -0.04 7.22 6.94 2x5sA1 TRP 39 HE1 0.09 0.35 -0.01 -0.04 10.20 10.59 2x5sA1 TRP 39 HE3 -0.02 -0.03 0.02 -0.04 7.59 7.52 2x5sA1 TRP 39 HZ2 0.05 -0.01 -0.15 -0.04 7.44 7.29 2x5sA1 TRP 39 HZ3 -0.00 -0.02 -0.02 -0.04 7.13 7.05 2x5sA1 TRP 39 HH2 0.02 -0.02 -0.04 -0.04 7.19 7.11 2x5sA1 THR 40 H 0.15 0.48 -0.31 -0.55 8.28 8.06 2x5sA1 THR 40 HA -0.01 -0.03 0.36 -0.75 4.39 3.95 2x5sA1 THR 40 HB 0.03 0.05 0.15 -0.04 4.32 4.51 2x5sA1 THR 40 HG23 -0.08 -0.01 -0.11 -0.04 1.22 0.99 2x5sA1 PHE 41 H 0.19 0.72 -0.01 -0.55 8.34 8.69 2x5sA1 PHE 41 HA 0.01 0.00 0.45 -0.75 4.62 4.33 2x5sA1 PHE 41 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 2x5sA1 PHE 41 HB3 -0.02 0.10 0.12 -0.04 3.06 3.22 2x5sA1 PHE 41 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.19 2x5sA1 PHE 41 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.25 2x5sA1 PHE 41 HZ 0.01 0.01 -0.19 -0.04 7.32 7.10 2x5sA1 GLU 42 H 0.11 0.67 -0.11 -0.55 8.60 8.73 2x5sA1 GLU 42 HA -0.09 0.00 0.37 -0.75 4.29 3.82 2x5sA1 GLU 42 HB2 0.11 0.11 0.13 -0.04 2.09 2.40 2x5sA1 GLU 42 HB3 0.05 -0.07 0.02 -0.04 1.99 1.95 2x5sA1 GLU 42 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 2x5sA1 GLU 42 HG3 0.01 0.19 0.05 -0.04 2.34 2.54 2x5sA1 ARG 43 H 0.06 0.48 -0.27 -0.55 8.46 8.19 2x5sA1 ARG 43 HA 0.10 -0.05 0.34 -0.75 4.34 3.98 2x5sA1 ARG 43 HB2 -0.09 -0.04 0.07 -0.04 1.90 1.80 2x5sA1 ARG 43 HB3 -0.11 0.16 0.16 -0.04 1.80 1.97 2x5sA1 ARG 43 HG2 -0.50 0.05 -0.24 -0.04 1.67 0.93 2x5sA1 ARG 43 HG3 -0.20 -0.08 -0.09 -0.04 1.67 1.26 2x5sA1 ARG 43 HD2 -2.43 -0.05 -0.09 -0.04 3.22 0.61 2x5sA1 ARG 43 HD3 -0.67 -0.04 -0.06 -0.04 3.22 2.41 2x5sA1 VAL 44 H 0.04 0.46 -0.20 -0.55 8.24 7.99 2x5sA1 VAL 44 HA 0.64 0.01 0.51 -0.75 4.13 4.53 2x5sA1 VAL 44 HB 0.04 0.13 0.11 -0.04 2.12 2.36 2x5sA1 VAL 44 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.86 2x5sA1 VAL 44 HG23 0.10 -0.01 -0.06 -0.04 0.95 0.94 2x5sA1 LEU 45 H -0.15 0.54 -0.13 -0.55 8.37 8.08 2x5sA1 LEU 45 HA -0.16 0.15 0.38 -0.75 4.35 3.96 2x5sA1 LEU 45 HB2 -0.19 0.07 0.08 -0.04 1.64 1.57 2x5sA1 LEU 45 HB3 -0.17 -0.04 0.04 -0.04 1.64 1.43 2x5sA1 LEU 45 HG -0.93 0.17 -0.07 -0.04 1.64 0.76 2x5sA1 LEU 45 HD13 -0.29 -0.04 -0.04 -0.04 0.93 0.52 2x5sA1 LEU 45 HD23 -0.43 -0.01 -0.15 -0.04 0.89 0.26 2x5sA1 GLU 46 H 0.04 0.34 -0.47 -0.55 8.60 7.97 2x5sA1 GLU 46 HA -0.07 -0.03 0.44 -0.75 4.29 3.88 2x5sA1 GLU 46 HB2 0.13 0.05 0.11 -0.04 2.09 2.35 2x5sA1 GLU 46 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 2x5sA1 GLU 46 HG2 0.12 -0.10 -0.09 -0.04 2.34 2.23 2x5sA1 GLU 46 HG3 -0.11 0.00 -0.13 -0.04 2.34 2.06 2x5sA1 GLU 47 H -0.38 0.35 -0.22 -0.55 8.60 7.81 2x5sA1 GLU 47 HA -0.46 0.17 0.88 -0.75 4.29 4.13 2x5sA1 GLU 47 HB2 -2.44 0.05 0.01 -0.04 2.09 -0.33 2x5sA1 GLU 47 HB3 -1.06 -0.03 0.08 -0.04 1.99 0.94 2x5sA1 GLU 47 HG2 -1.55 -0.05 -0.22 -0.04 2.34 0.48 2x5sA1 GLU 47 HG3 -1.83 -0.06 -0.04 -0.04 2.34 0.37 2x5sA1 MET 48 H -0.19 0.22 -0.05 -0.55 8.47 7.90 2x5sA1 MET 48 HA -0.14 0.19 1.09 -0.75 4.52 4.91 2x5sA1 MET 48 HB2 0.00 0.06 -0.21 -0.04 2.15 1.97 2x5sA1 MET 48 HB3 -0.01 0.05 -0.12 -0.04 2.03 1.92 2x5sA1 MET 48 HG2 -0.06 0.06 -0.20 -0.04 2.63 2.40 2x5sA1 MET 48 HG3 -0.13 -0.09 -0.33 -0.04 2.56 1.97 2x5sA1 MET 48 HE3 0.07 -0.01 -0.18 -0.04 2.10 1.94 2x5sA1 ASP 49 H -0.05 0.16 0.14 -0.55 8.40 8.10 2x5sA1 ASP 49 HA -0.04 0.18 0.67 -0.75 4.63 4.69 2x5sA1 ASP 49 HB2 -0.03 0.07 0.12 -0.04 2.71 2.82 2x5sA1 ASP 49 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.77 2x5sA1 PRO 50 HA 0.09 0.08 0.41 -0.51 4.44 4.51 2x5sA1 PRO 50 HB2 0.09 0.04 0.04 -0.04 2.28 2.40 2x5sA1 PRO 50 HB3 0.23 0.03 -0.11 -0.04 2.02 2.12 2x5sA1 PRO 50 HG2 0.05 0.06 0.07 -0.04 2.03 2.16 2x5sA1 PRO 50 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 2x5sA1 PRO 50 HD2 -0.01 0.04 0.25 -0.04 3.68 3.93 2x5sA1 PRO 50 HD3 -0.06 0.32 0.24 -0.04 3.65 4.12 2x5sA1 LYS 51 H 0.03 0.07 -0.24 -0.55 8.42 7.73 2x5sA1 LYS 51 HA 0.05 0.09 0.45 -0.75 4.32 4.15 2x5sA1 LYS 51 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 2x5sA1 LYS 51 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 2x5sA1 LYS 51 HG2 0.03 0.02 0.05 -0.04 1.46 1.53 2x5sA1 LYS 51 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 2x5sA1 LYS 51 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2x5sA1 LYS 51 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 2x5sA1 LYS 51 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2x5sA1 LYS 51 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2x5sA1 ASP 52 H 0.04 0.33 -0.40 -0.55 8.40 7.82 2x5sA1 ASP 52 HA 0.04 0.13 0.68 -0.75 4.63 4.73 2x5sA1 ASP 52 HB2 0.03 0.05 0.12 -0.04 2.71 2.86 2x5sA1 ASP 52 HB3 0.04 0.18 0.32 -0.04 2.70 3.20 2x5sA1 VAL 53 H 0.09 0.46 -0.32 -0.55 8.24 7.92 2x5sA1 VAL 53 HA 0.09 0.16 1.00 -0.75 4.13 4.63 2x5sA1 VAL 53 HB 0.23 0.10 0.14 -0.04 2.12 2.56 2x5sA1 VAL 53 HG13 0.27 -0.03 -0.20 -0.04 0.97 0.97 2x5sA1 VAL 53 HG23 0.07 0.00 -0.17 -0.04 0.95 0.81 2x5sA1 ILE 54 H 0.08 0.72 0.40 -0.55 8.25 8.89 2x5sA1 ILE 54 HA 0.06 0.34 1.00 -0.75 4.18 4.84 2x5sA1 ILE 54 HB 0.06 -0.07 0.13 -0.04 1.89 1.97 2x5sA1 ILE 54 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.45 2x5sA1 ILE 54 HG13 0.06 0.12 -0.17 -0.04 1.21 1.17 2x5sA1 ILE 54 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 2x5sA1 ILE 54 HD13 0.06 -0.00 -0.19 -0.04 0.88 0.70 2x5sA1 VAL 55 H 0.04 0.73 0.30 -0.55 8.24 8.77 2x5sA1 VAL 55 HA 0.04 0.22 1.05 -0.75 4.13 4.68 2x5sA1 VAL 55 HB 0.01 0.01 0.11 -0.04 2.12 2.21 2x5sA1 VAL 55 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.68 2x5sA1 VAL 55 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.75 2x5sA1 VAL 56 H 0.06 0.64 0.24 -0.55 8.24 8.63 2x5sA1 VAL 56 HA 0.07 0.26 1.01 -0.75 4.13 4.71 2x5sA1 VAL 56 HB 0.10 -0.09 0.08 -0.04 2.12 2.17 2x5sA1 VAL 56 HG13 0.12 -0.02 -0.13 -0.04 0.97 0.91 2x5sA1 VAL 56 HG23 0.10 0.04 -0.15 -0.04 0.95 0.90 2x5sA1 THR 57 H 0.08 0.68 0.27 -0.55 8.28 8.76 2x5sA1 THR 57 HA 0.14 0.13 0.78 -0.75 4.39 4.69 2x5sA1 THR 57 HB 0.09 -0.01 -0.30 -0.04 4.32 4.05 2x5sA1 THR 57 HG23 0.13 0.04 -0.33 -0.04 1.22 1.02 2x5sA1 HIS 58 H 0.36 0.14 0.17 -0.55 8.41 8.54 2x5sA1 HIS 58 HA 0.08 0.20 0.54 -0.75 4.63 4.70 2x5sA1 HIS 58 HB2 0.17 -0.00 0.09 -0.04 3.26 3.48 2x5sA1 HIS 58 HB3 0.06 -0.07 0.07 -0.04 3.20 3.22 2x5sA1 HIS 58 HD2 0.07 -0.09 -0.30 -0.04 6.97 6.61 2x5sA1 HIS 58 HE1 -0.04 0.06 0.01 -0.04 7.75 7.72 2x5sA1 LYS 59 H -0.58 0.56 0.20 -0.55 8.42 8.04 2x5sA1 LYS 59 HA -0.06 0.07 0.30 -0.75 4.32 3.87 2x5sA1 LYS 59 HB2 -0.06 0.11 -0.01 -0.04 1.87 1.86 2x5sA1 LYS 59 HB3 -0.22 0.00 0.08 -0.04 1.79 1.61 2x5sA1 LYS 59 HG2 -0.14 -0.03 -0.34 -0.04 1.46 0.91 2x5sA1 LYS 59 HG3 -0.21 -0.01 0.00 -0.04 1.46 1.21 2x5sA1 LYS 59 HD2 -0.25 0.04 -0.03 -0.04 1.69 1.40 2x5sA1 LYS 59 HD3 -0.25 -0.01 -0.05 -0.04 1.68 1.32 2x5sA1 LYS 59 HE2 -0.89 0.03 -0.03 -0.04 2.99 2.07 2x5sA1 LYS 59 HE3 -1.69 0.00 -0.03 -0.04 2.99 1.23 2x5sA1 ASP 60 H 0.23 0.09 -0.25 -0.55 8.40 7.92 2x5sA1 ASP 60 HA -0.11 0.10 0.37 -0.75 4.63 4.23 2x5sA1 ASP 60 HB2 -0.79 -0.04 -0.00 -0.04 2.71 1.84 2x5sA1 ASP 60 HB3 -0.38 0.03 0.01 -0.04 2.70 2.32 2x5sA1 TYR 61 H -0.15 0.43 -0.40 -0.55 8.29 7.61 2x5sA1 TYR 61 HA 0.07 0.12 0.64 -0.75 4.56 4.63 2x5sA1 TYR 61 HB2 0.21 0.12 -0.03 -0.04 3.06 3.31 2x5sA1 TYR 61 HB3 0.47 -0.03 0.05 -0.04 2.98 3.43 2x5sA1 TYR 61 HD2 0.14 0.02 -0.06 -0.04 7.15 7.21 2x5sA1 TYR 61 HE2 0.05 0.00 -0.04 -0.04 6.85 6.83 2x5sA1 VAL 62 H 0.05 0.44 -0.27 -0.55 8.24 7.91 2x5sA1 VAL 62 HA 0.08 0.08 0.28 -0.75 4.13 3.82 2x5sA1 VAL 62 HB -0.01 0.03 0.11 -0.04 2.12 2.21 2x5sA1 VAL 62 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.78 2x5sA1 VAL 62 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 2x5sA1 GLU 63 H 0.01 0.20 -0.15 -0.55 8.60 8.12 2x5sA1 GLU 63 HA -0.01 0.11 0.33 -0.75 4.29 3.97 2x5sA1 GLU 63 HB2 -0.02 0.01 0.07 -0.04 2.09 2.10 2x5sA1 GLU 63 HB3 -0.03 0.03 0.00 -0.04 1.99 1.95 2x5sA1 GLU 63 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 2x5sA1 GLU 63 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 2x5sA1 ARG 64 H 0.01 0.10 -0.27 -0.55 8.46 7.75 2x5sA1 ARG 64 HA -0.09 0.07 0.42 -0.75 4.34 3.99 2x5sA1 ARG 64 HB2 -0.15 -0.00 0.07 -0.04 1.90 1.78 2x5sA1 ARG 64 HB3 -0.24 0.04 0.04 -0.04 1.80 1.60 2x5sA1 ARG 64 HG2 -0.90 -0.00 -0.08 -0.04 1.67 0.64 2x5sA1 ARG 64 HG3 -0.29 0.01 0.06 -0.04 1.67 1.40 2x5sA1 ARG 64 HD2 -0.28 0.01 -0.01 -0.04 3.22 2.90 2x5sA1 ARG 64 HD3 -0.57 -0.02 -0.02 -0.04 3.22 2.57 2x5sA1 THR 65 H 0.15 0.66 -0.23 -0.55 8.28 8.30 2x5sA1 THR 65 HA 0.23 -0.05 0.40 -0.75 4.39 4.22 2x5sA1 THR 65 HB 0.08 0.14 0.09 -0.04 4.32 4.59 2x5sA1 THR 65 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.01 2x5sA1 LYS 66 H 0.02 0.60 -0.10 -0.55 8.42 8.38 2x5sA1 LYS 66 HA -0.04 0.11 0.28 -0.75 4.32 3.92 2x5sA1 LYS 66 HB2 -0.01 0.13 0.16 -0.04 1.87 2.10 2x5sA1 LYS 66 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.65 2x5sA1 LYS 66 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 2x5sA1 LYS 66 HG3 -0.00 0.11 0.02 -0.04 1.46 1.54 2x5sA1 LYS 66 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.55 2x5sA1 LYS 66 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 2x5sA1 LYS 66 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 2x5sA1 LYS 66 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 2x5sA1 LYS 67 H -0.02 0.34 -0.34 -0.55 8.42 7.85 2x5sA1 LYS 67 HA -0.03 0.04 0.29 -0.75 4.32 3.87 2x5sA1 LYS 67 HB2 -0.05 0.04 0.12 -0.04 1.87 1.94 2x5sA1 LYS 67 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.69 2x5sA1 LYS 67 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 2x5sA1 LYS 67 HG3 -0.03 0.13 0.02 -0.04 1.46 1.54 2x5sA1 LYS 67 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.51 2x5sA1 LYS 67 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2x5sA1 LYS 67 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 2x5sA1 LYS 67 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2x5sA1 GLU 68 H 0.01 0.45 -0.11 -0.55 8.60 8.41 2x5sA1 GLU 68 HA -0.02 -0.00 0.56 -0.75 4.29 4.07 2x5sA1 GLU 68 HB2 0.05 0.11 0.10 -0.04 2.09 2.31 2x5sA1 GLU 68 HB3 -0.00 -0.12 -0.01 -0.04 1.99 1.82 2x5sA1 GLU 68 HG2 0.09 0.10 0.05 -0.04 2.34 2.54 2x5sA1 GLU 68 HG3 0.36 -0.10 -0.02 -0.04 2.34 2.53 2x5sA1 LEU 69 H -0.09 0.49 -0.45 -0.55 8.37 7.78 2x5sA1 LEU 69 HA -0.21 0.09 0.75 -0.75 4.35 4.23 2x5sA1 LEU 69 HB2 -0.33 0.11 0.09 -0.04 1.64 1.47 2x5sA1 LEU 69 HB3 -1.02 -0.09 0.06 -0.04 1.64 0.55 2x5sA1 LEU 69 HG -0.21 0.00 -0.15 -0.04 1.64 1.24 2x5sA1 LEU 69 HD13 -0.56 -0.02 -0.12 -0.04 0.93 0.20 2x5sA1 LEU 69 HD23 -0.32 0.04 -0.34 -0.04 0.89 0.22 2x5sA1 PRO 70 HA -0.03 0.16 0.40 -0.51 4.44 4.47 2x5sA1 PRO 70 HB2 0.00 -0.05 -0.01 -0.04 2.28 2.18 2x5sA1 PRO 70 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2x5sA1 PRO 70 HG2 0.02 -0.06 0.03 -0.04 2.03 1.98 2x5sA1 PRO 70 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 2x5sA1 PRO 70 HD2 -0.00 0.09 0.12 -0.04 3.68 3.84 2x5sA1 PRO 70 HD3 -0.03 0.33 -0.42 -0.04 3.65 3.49 2x5sA1 GLU 71 H 0.09 0.09 -0.25 -0.55 8.60 7.99 2x5sA1 GLU 71 HA 0.08 0.05 0.47 -0.75 4.29 4.13 2x5sA1 GLU 71 HB2 0.45 0.01 -0.05 -0.04 2.09 2.46 2x5sA1 GLU 71 HB3 0.15 -0.02 0.04 -0.04 1.99 2.12 2x5sA1 GLU 71 HG2 0.08 0.01 0.01 -0.04 2.34 2.40 2x5sA1 GLU 71 HG3 0.08 -0.01 -0.01 -0.04 2.34 2.36 2x5sA1 LEU 72 H -0.01 0.31 -0.41 -0.55 8.37 7.72 2x5sA1 LEU 72 HA 0.15 0.08 0.42 -0.75 4.35 4.25 2x5sA1 LEU 72 HB2 -0.31 -0.11 0.01 -0.04 1.64 1.20 2x5sA1 LEU 72 HB3 -0.12 0.11 0.03 -0.04 1.64 1.62 2x5sA1 LEU 72 HG 0.01 0.05 -0.26 -0.04 1.64 1.39 2x5sA1 LEU 72 HD13 0.19 0.06 -0.02 -0.04 0.93 1.12 2x5sA1 LEU 72 HD23 -0.13 -0.04 -0.18 -0.04 0.89 0.50 2x5sA1 PRO 73 HA 0.02 0.06 0.49 -0.51 4.44 4.50 2x5sA1 PRO 73 HB2 0.03 -0.08 0.04 -0.04 2.28 2.23 2x5sA1 PRO 73 HB3 0.03 -0.01 0.09 -0.04 2.02 2.08 2x5sA1 PRO 73 HG2 0.05 0.06 0.04 -0.04 2.03 2.13 2x5sA1 PRO 73 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 2x5sA1 PRO 73 HD2 0.08 0.25 0.11 -0.04 3.68 4.08 2x5sA1 PRO 73 HD3 0.09 0.21 0.16 -0.04 3.65 4.07 2x5sA1 ASP 74 H 0.01 0.14 0.18 -0.55 8.40 8.19 2x5sA1 ASP 74 HA 0.00 0.11 0.27 -0.75 4.63 4.25 2x5sA1 ASP 74 HB2 0.00 -0.05 0.13 -0.04 2.71 2.75 2x5sA1 ASP 74 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2x5sA1 GLU 75 H 0.02 0.02 -0.28 -0.55 8.60 7.81 2x5sA1 GLU 75 HA 0.02 0.11 0.54 -0.75 4.29 4.21 2x5sA1 GLU 75 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2x5sA1 GLU 75 HB3 0.02 -0.07 0.07 -0.04 1.99 1.96 2x5sA1 GLU 75 HG2 0.03 0.14 -0.24 -0.04 2.34 2.23 2x5sA1 GLU 75 HG3 0.02 0.00 -0.06 -0.04 2.34 2.27 2x5sA1 ASN 76 H 0.03 0.70 -0.22 -0.55 8.53 8.48 2x5sA1 ASN 76 HA 0.04 0.10 0.65 -0.75 4.76 4.79 2x5sA1 ASN 76 HB2 0.04 0.09 0.11 -0.04 2.88 3.08 2x5sA1 ASN 76 HB3 0.06 0.14 0.29 -0.04 2.79 3.24 2x5sA1 ASN 76 HD21 0.05 0.01 0.19 -0.04 7.03 7.24 2x5sA1 ASN 76 HD22 0.08 0.22 0.19 -0.04 7.74 8.18 2x5sA1 ILE 77 H 0.02 0.33 -0.33 -0.55 8.25 7.71 2x5sA1 ILE 77 HA 0.03 0.16 0.91 -0.75 4.18 4.53 2x5sA1 ILE 77 HB 0.01 0.09 0.13 -0.04 1.89 2.08 2x5sA1 ILE 77 HG12 -0.00 -0.06 -0.10 -0.04 1.49 1.29 2x5sA1 ILE 77 HG13 -0.01 0.01 -0.26 -0.04 1.21 0.92 2x5sA1 ILE 77 HG23 0.04 -0.05 -0.21 -0.04 0.93 0.67 2x5sA1 ILE 77 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2x5sA1 ILE 78 H 0.05 0.76 0.26 -0.55 8.25 8.76 2x5sA1 ILE 78 HA 0.04 0.14 0.76 -0.75 4.18 4.37 2x5sA1 ILE 78 HB 0.06 -0.11 0.11 -0.04 1.89 1.92 2x5sA1 ILE 78 HG12 0.05 0.07 -0.23 -0.04 1.49 1.34 2x5sA1 ILE 78 HG13 0.07 -0.01 -0.14 -0.04 1.21 1.08 2x5sA1 ILE 78 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.70 2x5sA1 ILE 78 HD13 0.05 0.03 -0.22 -0.04 0.88 0.70 2x5sA1 ALA 79 H 0.05 0.22 0.10 -0.55 8.40 8.22 2x5sA1 ALA 79 HA 0.03 0.15 0.42 -0.75 4.34 4.19 2x5sA1 ALA 79 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 2x5sA1 GLU 80 H -0.01 0.61 0.33 -0.55 8.60 8.99 2x5sA1 GLU 80 HA -0.27 0.22 0.58 -0.75 4.29 4.06 2x5sA1 GLU 80 HB2 -0.00 -0.18 -0.09 -0.04 2.09 1.78 2x5sA1 GLU 80 HB3 -0.15 0.08 0.00 -0.04 1.99 1.88 2x5sA1 GLU 80 HG2 0.00 0.07 -0.12 -0.04 2.34 2.26 2x5sA1 GLU 80 HG3 0.05 0.14 -0.07 -0.04 2.34 2.43 2x5sA1 PRO 81 HA -0.07 0.03 0.52 -0.51 4.44 4.42 2x5sA1 PRO 81 HB2 -0.28 0.05 -0.02 -0.04 2.28 1.98 2x5sA1 PRO 81 HB3 -0.97 0.01 0.05 -0.04 2.02 1.07 2x5sA1 PRO 81 HG2 -0.58 0.03 -0.00 -0.04 2.03 1.44 2x5sA1 PRO 81 HG3 -0.62 0.14 -0.31 -0.04 2.03 1.19 2x5sA1 PRO 81 HD2 -1.09 0.09 0.17 -0.04 3.68 2.82 2x5sA1 PRO 81 HD3 -0.64 0.25 0.14 -0.04 3.65 3.35 2x5sA1 MET 82 H -0.13 0.25 -0.10 -0.55 8.47 7.95 2x5sA1 MET 82 HA 0.25 0.08 0.54 -0.75 4.52 4.63 2x5sA1 MET 82 HB2 0.25 0.04 -0.16 -0.04 2.15 2.24 2x5sA1 MET 82 HB3 0.18 0.08 -0.10 -0.04 2.03 2.14 2x5sA1 MET 82 HG2 0.12 -0.03 0.07 -0.04 2.63 2.75 2x5sA1 MET 82 HG3 0.07 0.04 -0.40 -0.04 2.56 2.22 2x5sA1 MET 82 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.08 2x5sA1 LYS 83 H 0.22 0.16 0.09 -0.55 8.42 8.34 2x5sA1 LYS 83 HA 0.23 0.04 0.66 -0.75 4.32 4.50 2x5sA1 LYS 83 HB2 0.11 0.07 0.17 -0.04 1.87 2.18 2x5sA1 LYS 83 HB3 0.13 -0.08 0.03 -0.04 1.79 1.83 2x5sA1 LYS 83 HG2 0.18 -0.03 0.03 -0.04 1.46 1.59 2x5sA1 LYS 83 HG3 0.11 0.01 0.03 -0.04 1.46 1.57 2x5sA1 LYS 83 HD2 0.05 0.05 0.03 -0.04 1.69 1.79 2x5sA1 LYS 83 HD3 0.09 -0.08 0.01 -0.04 1.68 1.66 2x5sA1 LYS 83 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 2x5sA1 LYS 83 HE3 -0.17 0.03 0.02 -0.04 2.99 2.83 2x5sA1 LYS 84 H 0.19 0.17 0.11 -0.55 8.42 8.34 2x5sA1 LYS 84 HA 0.07 0.16 0.75 -0.75 4.32 4.55 2x5sA1 LYS 84 HB2 0.04 -0.02 -0.00 -0.04 1.87 1.85 2x5sA1 LYS 84 HB3 -0.07 0.19 0.15 -0.04 1.79 2.02 2x5sA1 LYS 84 HG2 0.24 -0.15 -0.74 -0.04 1.46 0.77 2x5sA1 LYS 84 HG3 -0.16 0.08 -0.17 -0.04 1.46 1.17 2x5sA1 LYS 84 HD2 -0.03 0.07 -0.32 -0.04 1.69 1.36 2x5sA1 LYS 84 HD3 0.06 0.01 -0.05 -0.04 1.68 1.66 2x5sA1 LYS 84 HE2 0.10 -0.17 -0.14 -0.04 2.99 2.74 2x5sA1 LYS 84 HE3 0.06 0.19 -0.07 -0.04 2.99 3.12 2x5sA1 ASN 85 H 0.12 0.03 -0.05 -0.55 8.53 8.08 2x5sA1 ASN 85 HA 0.12 0.03 0.25 -0.75 4.76 4.41 2x5sA1 ASN 85 HB2 0.09 0.05 -0.44 -0.04 2.88 2.54 2x5sA1 ASN 85 HB3 0.10 0.09 -0.36 -0.04 2.79 2.57 2x5sA1 ASN 85 HD21 0.14 0.05 0.01 -0.04 7.03 7.18 2x5sA1 ASN 85 HD22 0.10 0.11 -0.12 -0.04 7.74 7.79 2x5sA1 THR 86 H 0.13 -0.01 0.14 -0.55 8.28 7.99 2x5sA1 THR 86 HA 0.15 0.16 0.11 -0.75 4.39 4.05 2x5sA1 THR 86 HB 0.18 0.12 0.06 -0.04 4.32 4.64 2x5sA1 THR 86 HG23 0.15 0.03 0.01 -0.04 1.22 1.37 2x5sA1 ALA 87 H 0.11 0.30 0.06 -0.55 8.40 8.32 2x5sA1 ALA 87 HA 0.19 -0.02 0.36 -0.75 4.34 4.12 2x5sA1 ALA 87 HB3 0.06 0.06 -0.17 -0.04 1.41 1.32 2x5sA1 PRO 88 HA 0.07 0.10 0.47 -0.51 4.44 4.58 2x5sA1 PRO 88 HB2 -0.04 0.00 -0.09 -0.04 2.28 2.12 2x5sA1 PRO 88 HB3 -0.28 0.08 0.00 -0.04 2.02 1.79 2x5sA1 PRO 88 HG2 -0.11 0.20 0.08 -0.04 2.03 2.16 2x5sA1 PRO 88 HG3 -0.12 0.06 0.01 -0.04 2.03 1.94 2x5sA1 PRO 88 HD2 0.07 0.21 -0.28 -0.04 3.68 3.64 2x5sA1 PRO 88 HD3 0.03 0.14 0.10 -0.04 3.65 3.87 2x5sA1 ALA 89 H 0.18 0.24 -0.28 -0.55 8.40 7.99 2x5sA1 ALA 89 HA 0.23 0.09 0.39 -0.75 4.34 4.30 2x5sA1 ALA 89 HB3 0.17 0.00 -0.03 -0.04 1.41 1.52 2x5sA1 CYS 90 H 0.23 0.64 -0.11 -0.55 8.50 8.71 2x5sA1 CYS 90 HA 0.22 0.02 0.37 -0.75 4.58 4.44 2x5sA1 CYS 90 HB2 0.35 0.10 0.12 -0.04 2.97 3.50 2x5sA1 CYS 90 HB3 0.19 -0.01 -0.07 -0.04 2.97 3.03 2x5sA1 PHE 91 H 0.43 0.34 -0.42 -0.55 8.34 8.14 2x5sA1 PHE 91 HA 0.42 0.00 0.19 -0.75 4.62 4.47 2x5sA1 PHE 91 HB2 0.13 0.05 0.08 -0.04 3.15 3.37 2x5sA1 PHE 91 HB3 0.11 0.11 0.12 -0.04 3.06 3.37 2x5sA1 PHE 91 HD2 -0.04 0.01 -0.20 -0.04 7.28 7.01 2x5sA1 PHE 91 HE2 0.01 0.07 -0.17 -0.04 7.38 7.25 2x5sA1 PHE 91 HZ 0.10 -0.00 -0.06 -0.04 7.32 7.32 2x5sA1 ILE 92 H 0.35 0.52 -0.05 -0.55 8.25 8.52 2x5sA1 ILE 92 HA 0.22 0.09 0.22 -0.75 4.18 3.96 2x5sA1 ILE 92 HB 0.17 -0.02 0.02 -0.04 1.89 2.02 2x5sA1 ILE 92 HG12 0.24 0.07 0.10 -0.04 1.49 1.86 2x5sA1 ILE 92 HG13 0.16 0.02 -0.20 -0.04 1.21 1.14 2x5sA1 ILE 92 HG23 0.31 0.05 -0.01 -0.04 0.93 1.24 2x5sA1 ILE 92 HD13 0.19 -0.02 -0.11 -0.04 0.88 0.90 2x5sA1 GLY 93 H 0.18 0.46 -0.33 -0.55 8.43 8.20 2x5sA1 GLY 93 HA2 0.10 0.05 0.50 -0.51 4.01 4.14 2x5sA1 GLY 93 HA3 0.12 0.02 0.21 -0.51 4.01 3.85 2x5sA1 THR 94 H 0.16 0.62 -0.14 -0.55 8.28 8.38 2x5sA1 THR 94 HA 0.15 -0.02 0.37 -0.75 4.39 4.13 2x5sA1 THR 94 HB 0.19 0.13 0.07 -0.04 4.32 4.68 2x5sA1 THR 94 HG23 0.29 -0.03 -0.10 -0.04 1.22 1.34 2x5sA1 LYS 95 H -0.01 0.49 -0.21 -0.55 8.42 8.13 2x5sA1 LYS 95 HA -0.05 -0.01 0.41 -0.75 4.32 3.92 2x5sA1 LYS 95 HB2 0.03 0.14 0.04 -0.04 1.87 2.04 2x5sA1 LYS 95 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.70 2x5sA1 LYS 95 HG2 -0.17 -0.08 -0.01 -0.04 1.46 1.17 2x5sA1 LYS 95 HG3 -0.37 0.10 -0.09 -0.04 1.46 1.06 2x5sA1 LYS 95 HD2 0.38 -0.10 -0.17 -0.04 1.69 1.76 2x5sA1 LYS 95 HD3 0.14 -0.01 -0.03 -0.04 1.68 1.74 2x5sA1 LYS 95 HE2 0.06 -0.13 0.02 -0.04 2.99 2.90 2x5sA1 LYS 95 HE3 0.16 0.14 0.03 -0.04 2.99 3.28 2x5sA1 LEU 96 H 0.06 0.31 -0.51 -0.55 8.37 7.69 2x5sA1 LEU 96 HA 0.04 0.00 0.39 -0.75 4.35 4.03 2x5sA1 LEU 96 HB2 0.06 0.15 0.06 -0.04 1.64 1.87 2x5sA1 LEU 96 HB3 0.05 -0.08 0.02 -0.04 1.64 1.58 2x5sA1 LEU 96 HG 0.06 0.19 0.08 -0.04 1.64 1.93 2x5sA1 LEU 96 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.92 2x5sA1 LEU 96 HD23 0.05 -0.04 -0.02 -0.04 0.89 0.84 2x5sA1 ALA 97 H 0.06 0.21 -0.28 -0.55 8.40 7.84 2x5sA1 ALA 97 HA 0.05 0.02 0.52 -0.75 4.34 4.17 2x5sA1 ALA 97 HB3 0.07 -0.00 0.05 -0.04 1.41 1.48 2x5sA1 ASP 98 H 0.04 0.05 0.13 -0.55 8.40 8.07 2x5sA1 ASP 98 HA 0.03 0.21 0.68 -0.75 4.63 4.79 2x5sA1 ASP 98 HB2 0.03 -0.02 0.10 -0.04 2.71 2.79 2x5sA1 ASP 98 HB3 0.03 -0.11 0.09 -0.04 2.70 2.67 2x5sA1 ASP 99 H 0.03 0.17 0.13 -0.55 8.40 8.19 2x5sA1 ASP 99 HA 0.05 0.11 0.22 -0.75 4.63 4.24 2x5sA1 ASP 99 HB2 0.03 -0.03 0.11 -0.04 2.71 2.78 2x5sA1 ASP 99 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 2x5sA1 ASP 100 H 0.04 0.05 -0.25 -0.55 8.40 7.69 2x5sA1 ASP 100 HA 0.06 0.13 0.74 -0.75 4.63 4.80 2x5sA1 ASP 100 HB2 0.03 -0.06 0.01 -0.04 2.71 2.65 2x5sA1 ASP 100 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 2x5sA1 GLU 101 H 0.06 0.35 -0.31 -0.55 8.60 8.16 2x5sA1 GLU 101 HA 0.04 0.15 0.49 -0.75 4.29 4.21 2x5sA1 GLU 101 HB2 0.06 0.10 0.12 -0.04 2.09 2.33 2x5sA1 GLU 101 HB3 0.05 0.12 -0.06 -0.04 1.99 2.06 2x5sA1 GLU 101 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 2x5sA1 GLU 101 HG3 0.04 -0.18 0.08 -0.04 2.34 2.25 2x5sA1 PRO 102 HA 0.08 0.14 0.63 -0.51 4.44 4.78 2x5sA1 PRO 102 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 2x5sA1 PRO 102 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.98 2x5sA1 PRO 102 HG2 0.02 0.08 0.11 -0.04 2.03 2.20 2x5sA1 PRO 102 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2x5sA1 PRO 102 HD2 0.03 0.13 0.15 -0.04 3.68 3.95 2x5sA1 PRO 102 HD3 0.03 0.18 0.25 -0.04 3.65 4.08 2x5sA1 VAL 103 H -0.03 0.73 0.35 -0.55 8.24 8.74 2x5sA1 VAL 103 HA -0.04 0.25 0.96 -0.75 4.13 4.55 2x5sA1 VAL 103 HB -0.26 -0.08 0.10 -0.04 2.12 1.84 2x5sA1 VAL 103 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.59 2x5sA1 VAL 103 HG23 0.15 0.03 -0.13 -0.04 0.95 0.96 2x5sA1 LEU 104 H -0.08 0.75 0.31 -0.55 8.37 8.81 2x5sA1 LEU 104 HA -0.20 0.19 0.94 -0.75 4.35 4.51 2x5sA1 LEU 104 HB2 -0.07 -0.00 0.06 -0.04 1.64 1.58 2x5sA1 LEU 104 HB3 -0.05 -0.01 0.21 -0.04 1.64 1.75 2x5sA1 LEU 104 HG -0.16 -0.02 -0.24 -0.04 1.64 1.18 2x5sA1 LEU 104 HD13 -0.22 0.04 -0.06 -0.04 0.93 0.65 2x5sA1 LEU 104 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 2x5sA1 VAL 105 H -0.31 0.93 0.42 -0.55 8.24 8.73 2x5sA1 VAL 105 HA -0.12 0.24 0.96 -0.75 4.13 4.46 2x5sA1 VAL 105 HB -0.13 -0.15 0.19 -0.04 2.12 1.98 2x5sA1 VAL 105 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.92 2x5sA1 VAL 105 HG23 -0.74 0.04 -0.16 -0.04 0.95 0.04 2x5sA1 LEU 106 H -0.05 0.74 0.35 -0.55 8.37 8.86 2x5sA1 LEU 106 HA -0.13 0.16 1.02 -0.75 4.35 4.65 2x5sA1 LEU 106 HB2 -0.07 -0.02 -0.01 -0.04 1.64 1.51 2x5sA1 LEU 106 HB3 -0.13 0.09 -0.06 -0.04 1.64 1.50 2x5sA1 LEU 106 HG -0.10 -0.07 -0.62 -0.04 1.64 0.81 2x5sA1 LEU 106 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 2x5sA1 LEU 106 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.66 2x5sA1 PRO 107 HA -0.11 0.08 0.72 -0.51 4.44 4.62 2x5sA1 PRO 107 HB2 -0.99 -0.02 -0.04 -0.04 2.28 1.18 2x5sA1 PRO 107 HB3 -0.35 -0.01 0.11 -0.04 2.02 1.72 2x5sA1 PRO 107 HG2 -0.43 0.09 0.02 -0.04 2.03 1.67 2x5sA1 PRO 107 HG3 -0.13 0.04 0.07 -0.04 2.03 1.97 2x5sA1 PRO 107 HD2 -0.22 0.08 0.11 -0.04 3.68 3.62 2x5sA1 PRO 107 HD3 -0.16 0.30 0.04 -0.04 3.65 3.80 2x5sA1 ALA 108 H -0.09 0.26 0.28 -0.55 8.40 8.31 2x5sA1 ALA 108 HA -0.07 0.23 0.63 -0.75 4.34 4.37 2x5sA1 ALA 108 HB3 -0.09 -0.03 0.05 -0.04 1.41 1.31 2x5sA1 ASP 109 H -0.09 0.05 -0.25 -0.55 8.40 7.57 2x5sA1 ASP 109 HA -0.02 0.26 0.88 -0.75 4.63 5.01 2x5sA1 ASP 109 HB2 -0.01 0.09 0.08 -0.04 2.71 2.82 2x5sA1 ASP 109 HB3 -0.06 -0.09 -0.27 -0.04 2.70 2.24 2x5sA1 HIS 110 H 0.04 0.23 -0.30 -0.55 8.41 7.83 2x5sA1 HIS 110 HA -0.22 0.16 0.71 -0.75 4.63 4.54 2x5sA1 HIS 110 HB2 -0.03 0.05 -0.08 -0.04 3.26 3.16 2x5sA1 HIS 110 HB3 -0.15 -0.01 0.06 -0.04 3.20 3.05 2x5sA1 HIS 110 HD2 -0.04 0.19 -0.76 -0.04 6.97 6.32 2x5sA1 HIS 110 HE1 0.28 0.11 -0.00 -0.04 7.75 8.10 2x5sA1 ARG 111 H -0.34 0.46 0.19 -0.55 8.46 8.22 2x5sA1 ARG 111 HA -0.20 0.18 0.77 -0.75 4.34 4.34 2x5sA1 ARG 111 HB2 -0.21 0.05 -0.22 -0.04 1.90 1.48 2x5sA1 ARG 111 HB3 -0.31 -0.08 0.03 -0.04 1.80 1.40 2x5sA1 ARG 111 HG2 -0.38 -0.03 -0.33 -0.04 1.67 0.90 2x5sA1 ARG 111 HG3 -0.48 0.04 -0.12 -0.04 1.67 1.07 2x5sA1 ARG 111 HD2 -0.90 -0.00 -0.13 -0.04 3.22 2.15 2x5sA1 ARG 111 HD3 -0.57 -0.04 -0.11 -0.04 3.22 2.46 2x5sA1 ILE 112 H -0.21 0.26 -0.11 -0.55 8.25 7.64 2x5sA1 ILE 112 HA -0.05 0.30 0.90 -0.75 4.18 4.57 2x5sA1 ILE 112 HB -0.38 0.02 0.03 -0.04 1.89 1.52 2x5sA1 ILE 112 HG12 0.30 0.08 -0.06 -0.04 1.49 1.77 2x5sA1 ILE 112 HG13 0.01 -0.16 -0.51 -0.04 1.21 0.51 2x5sA1 ILE 112 HG23 -0.31 0.04 -0.14 -0.04 0.93 0.48 2x5sA1 ILE 112 HD13 -0.17 0.01 -0.11 -0.04 0.88 0.56 2x5sA1 PRO 113 HA -0.25 0.10 0.28 -0.51 4.44 4.06 2x5sA1 PRO 113 HB2 -0.12 0.02 -0.02 -0.04 2.28 2.12 2x5sA1 PRO 113 HB3 -0.25 0.05 0.03 -0.04 2.02 1.81 2x5sA1 PRO 113 HG2 -0.06 -0.03 0.04 -0.04 2.03 1.94 2x5sA1 PRO 113 HG3 -0.16 0.08 -0.03 -0.04 2.03 1.88 2x5sA1 PRO 113 HD2 -0.04 0.24 0.02 -0.04 3.68 3.86 2x5sA1 PRO 113 HD3 -0.20 0.14 -0.24 -0.04 3.65 3.31 2x5sA1 ASP 114 H -0.01 0.14 -0.22 -0.55 8.40 7.77 2x5sA1 ASP 114 HA 0.01 0.16 0.68 -0.75 4.63 4.73 2x5sA1 ASP 114 HB2 0.05 0.06 0.08 -0.04 2.71 2.86 2x5sA1 ASP 114 HB3 0.11 -0.02 0.21 -0.04 2.70 2.96 2x5sA1 THR 115 H 0.02 0.41 0.23 -0.55 8.28 8.40 2x5sA1 THR 115 HA 0.03 0.11 0.37 -0.75 4.39 4.15 2x5sA1 THR 115 HB 0.09 -0.04 0.18 -0.04 4.32 4.51 2x5sA1 THR 115 HG23 0.28 0.03 -0.13 -0.04 1.22 1.36 2x5sA1 LYS 116 H 0.11 0.11 -0.08 -0.55 8.42 8.01 2x5sA1 LYS 116 HA 0.21 0.15 0.47 -0.75 4.32 4.39 2x5sA1 LYS 116 HB2 0.09 -0.05 0.09 -0.04 1.87 1.96 2x5sA1 LYS 116 HB3 0.09 0.05 -0.03 -0.04 1.79 1.85 2x5sA1 LYS 116 HG2 0.08 -0.01 0.04 -0.04 1.46 1.53 2x5sA1 LYS 116 HG3 0.06 0.03 0.03 -0.04 1.46 1.53 2x5sA1 LYS 116 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 2x5sA1 LYS 116 HD3 0.10 -0.00 0.05 -0.04 1.68 1.78 2x5sA1 LYS 116 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 2x5sA1 LYS 116 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2x5sA1 LYS 117 H 0.12 0.10 -0.24 -0.55 8.42 7.85 2x5sA1 LYS 117 HA 0.14 0.08 0.50 -0.75 4.32 4.28 2x5sA1 LYS 117 HB2 0.20 0.03 0.05 -0.04 1.87 2.10 2x5sA1 LYS 117 HB3 0.22 0.13 -0.14 -0.04 1.79 1.96 2x5sA1 LYS 117 HG2 0.10 -0.04 -0.02 -0.04 1.46 1.45 2x5sA1 LYS 117 HG3 0.10 -0.07 0.05 -0.04 1.46 1.50 2x5sA1 LYS 117 HD2 0.09 0.01 0.14 -0.04 1.69 1.90 2x5sA1 LYS 117 HD3 0.09 0.11 0.11 -0.04 1.68 1.95 2x5sA1 LYS 117 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 2x5sA1 LYS 117 HE3 0.05 -0.04 0.03 -0.04 2.99 2.99 2x5sA1 PHE 118 H 0.12 0.43 -0.23 -0.55 8.34 8.11 2x5sA1 PHE 118 HA -0.58 -0.02 0.49 -0.75 4.62 3.75 2x5sA1 PHE 118 HB2 -0.65 -0.01 0.01 -0.04 3.15 2.46 2x5sA1 PHE 118 HB3 -0.35 0.18 0.17 -0.04 3.06 3.02 2x5sA1 PHE 118 HD2 -1.22 0.03 -0.08 -0.04 7.28 5.97 2x5sA1 PHE 118 HE2 -0.94 0.01 -0.13 -0.04 7.38 6.28 2x5sA1 PHE 118 HZ -0.61 0.02 -0.13 -0.04 7.32 6.56 2x5sA1 TRP 119 H 0.21 0.49 -0.18 -0.55 7.97 7.94 2x5sA1 TRP 119 HA -0.30 0.03 0.39 -0.75 4.62 3.98 2x5sA1 TRP 119 HB2 0.01 0.08 0.13 -0.04 3.23 3.41 2x5sA1 TRP 119 HB3 -0.04 -0.01 0.00 -0.04 3.23 3.14 2x5sA1 TRP 119 HD1 0.11 0.06 -0.01 -0.04 7.22 7.34 2x5sA1 TRP 119 HE1 0.11 0.56 0.14 -0.04 10.20 10.96 2x5sA1 TRP 119 HE3 -0.11 -0.09 -0.00 -0.04 7.59 7.35 2x5sA1 TRP 119 HZ2 0.06 0.04 0.07 -0.04 7.44 7.57 2x5sA1 TRP 119 HZ3 -0.08 0.00 -0.09 -0.04 7.13 6.92 2x5sA1 TRP 119 HH2 -0.01 0.03 -0.10 -0.04 7.19 7.07 2x5sA1 LYS 120 H 0.15 0.53 -0.07 -0.55 8.42 8.47 2x5sA1 LYS 120 HA 0.09 0.03 0.51 -0.75 4.32 4.20 2x5sA1 LYS 120 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 2x5sA1 LYS 120 HB3 0.11 0.06 0.19 -0.04 1.79 2.11 2x5sA1 LYS 120 HG2 0.06 0.01 -0.22 -0.04 1.46 1.28 2x5sA1 LYS 120 HG3 0.06 -0.02 0.01 -0.04 1.46 1.47 2x5sA1 LYS 120 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.69 2x5sA1 LYS 120 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 2x5sA1 LYS 120 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2x5sA1 LYS 120 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 2x5sA1 THR 121 H 0.06 0.51 -0.25 -0.55 8.28 8.05 2x5sA1 THR 121 HA 0.08 0.04 0.38 -0.75 4.39 4.14 2x5sA1 THR 121 HB 0.12 0.22 0.17 -0.04 4.32 4.79 2x5sA1 THR 121 HG23 0.29 0.01 -0.09 -0.04 1.22 1.38 2x5sA1 VAL 122 H -0.28 0.48 -0.13 -0.55 8.24 7.76 2x5sA1 VAL 122 HA -0.01 0.01 0.29 -0.75 4.13 3.66 2x5sA1 VAL 122 HB -0.30 0.07 0.10 -0.04 2.12 1.95 2x5sA1 VAL 122 HG13 -0.09 -0.00 -0.16 -0.04 0.97 0.67 2x5sA1 VAL 122 HG23 -1.33 0.06 -0.05 -0.04 0.95 -0.41 2x5sA1 LYS 123 H 0.06 0.61 -0.20 -0.55 8.42 8.34 2x5sA1 LYS 123 HA 0.06 0.02 0.36 -0.75 4.32 4.01 2x5sA1 LYS 123 HB2 0.07 0.14 0.16 -0.04 1.87 2.20 2x5sA1 LYS 123 HB3 0.04 -0.06 0.01 -0.04 1.79 1.74 2x5sA1 LYS 123 HG2 0.09 -0.03 0.02 -0.04 1.46 1.50 2x5sA1 LYS 123 HG3 0.22 0.13 0.06 -0.04 1.46 1.83 2x5sA1 LYS 123 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.65 2x5sA1 LYS 123 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 2x5sA1 LYS 123 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2x5sA1 LYS 123 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2x5sA1 LYS 124 H 0.03 0.50 -0.16 -0.55 8.42 8.23 2x5sA1 LYS 124 HA 0.01 0.00 0.56 -0.75 4.32 4.14 2x5sA1 LYS 124 HB2 0.03 0.01 0.13 -0.04 1.87 2.01 2x5sA1 LYS 124 HB3 0.04 0.18 0.17 -0.04 1.79 2.14 2x5sA1 LYS 124 HG2 0.03 0.01 -0.12 -0.04 1.46 1.34 2x5sA1 LYS 124 HG3 0.03 -0.07 0.05 -0.04 1.46 1.43 2x5sA1 LYS 124 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 2x5sA1 LYS 124 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 2x5sA1 LYS 124 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.92 2x5sA1 LYS 124 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.89 2x5sA1 ALA 125 H 0.01 0.51 -0.23 -0.55 8.40 8.14 2x5sA1 ALA 125 HA -0.26 -0.01 0.32 -0.75 4.34 3.63 2x5sA1 ALA 125 HB3 -0.07 0.02 0.03 -0.04 1.41 1.36 2x5sA1 LEU 126 H -0.05 0.46 -0.20 -0.55 8.37 8.02 2x5sA1 LEU 126 HA -0.11 0.02 0.48 -0.75 4.35 3.98 2x5sA1 LEU 126 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2x5sA1 LEU 126 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 2x5sA1 LEU 126 HG -0.00 0.06 -0.05 -0.04 1.64 1.61 2x5sA1 LEU 126 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 2x5sA1 LEU 126 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2x5sA1 ASP 127 H -0.05 0.52 -0.10 -0.55 8.40 8.23 2x5sA1 ASP 127 HA -0.05 0.02 0.46 -0.75 4.63 4.31 2x5sA1 ASP 127 HB2 -0.02 0.12 0.18 -0.04 2.71 2.95 2x5sA1 ASP 127 HB3 -0.02 0.07 0.11 -0.04 2.70 2.82 2x5sA1 ALA 128 H -0.11 0.55 -0.20 -0.55 8.40 8.09 2x5sA1 ALA 128 HA 0.08 -0.00 0.38 -0.75 4.34 4.04 2x5sA1 ALA 128 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 2x5sA1 LEU 129 H -0.47 0.61 -0.15 -0.55 8.37 7.81 2x5sA1 LEU 129 HA 0.05 0.03 0.30 -0.75 4.35 3.97 2x5sA1 LEU 129 HB2 -0.38 0.12 0.10 -0.04 1.64 1.45 2x5sA1 LEU 129 HB3 -0.12 0.16 0.10 -0.04 1.64 1.74 2x5sA1 LEU 129 HG 0.05 -0.00 -0.17 -0.04 1.64 1.48 2x5sA1 LEU 129 HD13 0.24 -0.06 -0.02 -0.04 0.93 1.05 2x5sA1 LEU 129 HD23 0.03 -0.03 -0.19 -0.04 0.89 0.66 2x5sA1 GLU 130 H -0.07 0.41 -0.47 -0.55 8.60 7.92 2x5sA1 GLU 130 HA -0.01 0.01 0.39 -0.75 4.29 3.93 2x5sA1 GLU 130 HB2 -0.04 0.12 0.12 -0.04 2.09 2.25 2x5sA1 GLU 130 HB3 -0.06 0.05 0.08 -0.04 1.99 2.02 2x5sA1 GLU 130 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.24 2x5sA1 GLU 130 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 2x5sA1 LYS 131 H -0.15 0.37 -0.07 -0.55 8.42 8.02 2x5sA1 LYS 131 HA -0.20 0.01 0.56 -0.75 4.32 3.94 2x5sA1 LYS 131 HB2 -0.93 0.08 0.18 -0.04 1.87 1.16 2x5sA1 LYS 131 HB3 -0.85 -0.07 0.01 -0.04 1.79 0.83 2x5sA1 LYS 131 HG2 -0.21 -0.06 0.02 -0.04 1.46 1.18 2x5sA1 LYS 131 HG3 -0.20 0.21 0.08 -0.04 1.46 1.51 2x5sA1 LYS 131 HD2 -0.37 -0.00 -0.03 -0.04 1.69 1.25 2x5sA1 LYS 131 HD3 -0.22 -0.05 -0.01 -0.04 1.68 1.37 2x5sA1 LYS 131 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 2x5sA1 LYS 131 HE3 -0.06 0.02 -0.10 -0.04 2.99 2.81 2x5sA1 TYR 132 H 0.04 0.59 0.01 -0.55 8.29 8.37 2x5sA1 TYR 132 HA 0.06 0.12 0.49 -0.75 4.56 4.48 2x5sA1 TYR 132 HB2 0.25 0.09 -0.11 -0.04 3.06 3.26 2x5sA1 TYR 132 HB3 0.07 -0.06 -0.04 -0.04 2.98 2.92 2x5sA1 TYR 132 HD2 0.14 0.02 -0.09 -0.04 7.15 7.19 2x5sA1 TYR 132 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.75 2x5sA1 ASP 133 H 0.20 0.38 -0.01 -0.55 8.40 8.42 2x5sA1 ASP 133 HA 0.20 0.07 0.38 -0.75 4.63 4.53 2x5sA1 ASP 133 HB2 0.11 0.21 0.04 -0.04 2.71 3.03 2x5sA1 ASP 133 HB3 0.11 -0.27 0.23 -0.04 2.70 2.74 2x5sA1 GLY 134 H 0.14 -0.03 0.18 -0.55 8.43 8.17 2x5sA1 GLY 134 HA2 0.07 -0.10 0.40 -0.51 4.01 3.87 2x5sA1 GLY 134 HA3 0.04 0.28 0.61 -0.51 4.01 4.43 2x5sA1 LEU 135 H 0.06 0.39 0.22 -0.55 8.37 8.50 2x5sA1 LEU 135 HA 0.40 0.15 0.88 -0.75 4.35 5.03 2x5sA1 LEU 135 HB2 0.12 -0.05 0.05 -0.04 1.64 1.73 2x5sA1 LEU 135 HB3 0.35 -0.00 -0.01 -0.04 1.64 1.94 2x5sA1 LEU 135 HG 0.05 -0.03 -0.07 -0.04 1.64 1.55 2x5sA1 LEU 135 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2x5sA1 LEU 135 HD23 0.09 0.02 -0.19 -0.04 0.89 0.76 2x5sA1 PHE 136 H 0.46 0.62 0.35 -0.55 8.34 9.22 2x5sA1 PHE 136 HA 0.02 0.25 0.89 -0.75 4.62 5.02 2x5sA1 PHE 136 HB2 -0.01 0.10 0.16 -0.04 3.15 3.35 2x5sA1 PHE 136 HB3 -0.30 -0.02 -0.08 -0.04 3.06 2.62 2x5sA1 PHE 136 HD2 -0.06 0.04 -0.23 -0.04 7.28 6.99 2x5sA1 PHE 136 HE2 0.05 0.10 -0.20 -0.04 7.38 7.28 2x5sA1 PHE 136 HZ 0.18 -0.02 -0.27 -0.04 7.32 7.17 2x5sA1 THR 137 H -0.02 0.73 0.41 -0.55 8.28 8.86 2x5sA1 THR 137 HA 0.15 0.26 0.95 -0.75 4.39 5.00 2x5sA1 THR 137 HB 0.10 -0.13 0.03 -0.04 4.32 4.28 2x5sA1 THR 137 HG23 0.59 0.00 -0.11 -0.04 1.22 1.66 2x5sA1 PHE 138 H 0.11 0.19 0.16 -0.55 8.34 8.25 2x5sA1 PHE 138 HA -0.04 0.26 0.99 -0.75 4.62 5.07 2x5sA1 PHE 138 HB2 -0.14 -0.13 0.13 -0.04 3.15 2.97 2x5sA1 PHE 138 HB3 -0.07 0.04 -0.04 -0.04 3.06 2.95 2x5sA1 PHE 138 HD2 -0.07 0.08 -0.22 -0.04 7.28 7.02 2x5sA1 PHE 138 HE2 -0.11 0.02 -0.38 -0.04 7.38 6.87 2x5sA1 PHE 138 HZ -0.15 0.03 -0.19 -0.04 7.32 6.96 2x5sA1 GLY 139 H -0.07 0.72 0.23 -0.55 8.43 8.76 2x5sA1 GLY 139 HA2 -0.16 0.27 0.69 -0.51 4.01 4.30 2x5sA1 GLY 139 HA3 -0.13 -0.02 0.21 -0.51 4.01 3.56 2x5sA1 ILE 140 H -0.18 0.51 0.27 -0.55 8.25 8.30 2x5sA1 ILE 140 HA -0.19 0.17 0.96 -0.75 4.18 4.36 2x5sA1 ILE 140 HB 0.16 -0.09 0.06 -0.04 1.89 1.97 2x5sA1 ILE 140 HG12 -0.62 0.04 -0.06 -0.04 1.49 0.81 2x5sA1 ILE 140 HG13 -1.01 -0.04 -0.09 -0.04 1.21 0.02 2x5sA1 ILE 140 HG23 0.16 0.07 0.01 -0.04 0.93 1.14 2x5sA1 ILE 140 HD13 -0.39 0.03 -0.21 -0.04 0.88 0.27 2x5sA1 VAL 141 H -0.14 0.21 0.17 -0.55 8.24 7.93 2x5sA1 VAL 141 HA -0.21 0.13 0.50 -0.75 4.13 3.80 2x5sA1 VAL 141 HB -0.11 -0.03 0.13 -0.04 2.12 2.07 2x5sA1 VAL 141 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.64 2x5sA1 VAL 141 HG23 -0.11 0.01 0.03 -0.04 0.95 0.84 2x5sA1 PRO 142 HA -1.64 -0.03 0.57 -0.51 4.44 2.83 2x5sA1 PRO 142 HB2 -0.35 -0.00 0.21 -0.04 2.28 2.10 2x5sA1 PRO 142 HB3 -0.97 0.07 0.19 -0.04 2.02 1.26 2x5sA1 PRO 142 HG2 -0.20 0.07 0.11 -0.04 2.03 1.97 2x5sA1 PRO 142 HG3 -0.77 -0.08 0.13 -0.04 2.03 1.27 2x5sA1 PRO 142 HD2 -0.23 0.11 0.27 -0.04 3.68 3.79 2x5sA1 PRO 142 HD3 -0.30 0.14 0.44 -0.04 3.65 3.89 2x5sA1 THR 143 H -0.20 0.21 0.31 -0.55 8.28 8.05 2x5sA1 THR 143 HA -0.03 0.12 0.60 -0.75 4.39 4.32 2x5sA1 THR 143 HB 0.19 -0.04 0.12 -0.04 4.32 4.55 2x5sA1 THR 143 HG23 0.08 -0.01 0.03 -0.04 1.22 1.27 2x5sA1 ARG 144 H 0.03 0.12 -0.10 -0.55 8.46 7.97 2x5sA1 ARG 144 HA 0.11 0.19 0.53 -0.75 4.34 4.42 2x5sA1 ARG 144 HB2 0.26 -0.00 -0.21 -0.04 1.90 1.91 2x5sA1 ARG 144 HB3 0.48 -0.08 -0.16 -0.04 1.80 2.00 2x5sA1 ARG 144 HG2 0.15 0.13 0.09 -0.04 1.67 2.01 2x5sA1 ARG 144 HG3 0.12 0.02 0.08 -0.04 1.67 1.84 2x5sA1 ARG 144 HD2 0.09 0.01 -0.03 -0.04 3.22 3.25 2x5sA1 ARG 144 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.22 2x5sA1 PRO 145 HA 0.29 0.16 0.74 -0.51 4.44 5.12 2x5sA1 PRO 145 HB2 0.08 -0.13 -0.11 -0.04 2.28 2.07 2x5sA1 PRO 145 HB3 0.07 0.07 -0.12 -0.04 2.02 2.00 2x5sA1 PRO 145 HG2 0.08 0.01 0.13 -0.04 2.03 2.20 2x5sA1 PRO 145 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 2x5sA1 PRO 145 HD2 0.10 0.13 0.19 -0.04 3.68 4.06 2x5sA1 PRO 145 HD3 0.06 0.21 -0.06 -0.04 3.65 3.82 2x5sA1 GLU 146 H 0.54 0.29 0.02 -0.55 8.60 8.90 2x5sA1 GLU 146 HA 0.07 0.03 0.49 -0.75 4.29 4.12 2x5sA1 GLU 146 HB2 0.07 0.09 -0.28 -0.04 2.09 1.92 2x5sA1 GLU 146 HB3 -0.23 -0.00 -0.07 -0.04 1.99 1.65 2x5sA1 GLU 146 HG2 -0.13 -0.06 0.06 -0.04 2.34 2.17 2x5sA1 GLU 146 HG3 -0.22 -0.04 -0.04 -0.04 2.34 1.99 2x5sA1 THR 147 H 0.01 0.11 0.07 -0.55 8.28 7.92 2x5sA1 THR 147 HA 0.17 0.08 0.44 -0.75 4.39 4.33 2x5sA1 THR 147 HB 0.03 0.19 -0.02 -0.04 4.32 4.48 2x5sA1 THR 147 HG23 0.01 -0.03 -0.26 -0.04 1.22 0.90 2x5sA1 GLY 148 H 0.15 0.15 0.18 -0.55 8.43 8.37 2x5sA1 GLY 148 HA2 0.11 0.08 0.39 -0.51 4.01 4.08 2x5sA1 GLY 148 HA3 0.02 0.03 0.45 -0.51 4.01 4.00 2x5sA1 TYR 149 H 0.19 0.07 -0.23 -0.55 8.29 7.77 2x5sA1 TYR 149 HA -0.05 0.12 0.70 -0.75 4.56 4.59 2x5sA1 TYR 149 HB2 -0.25 0.02 0.05 -0.04 3.06 2.84 2x5sA1 TYR 149 HB3 -0.32 0.10 0.15 -0.04 2.98 2.87 2x5sA1 TYR 149 HD2 -1.50 0.05 0.06 -0.04 7.15 5.72 2x5sA1 TYR 149 HE2 -1.17 -0.04 -0.01 -0.04 6.85 5.59 2x5sA1 GLY 150 H 0.06 0.12 0.14 -0.55 8.43 8.19 2x5sA1 GLY 150 HA2 0.10 0.17 0.74 -0.51 4.01 4.51 2x5sA1 GLY 150 HA3 0.01 -0.05 0.38 -0.51 4.01 3.85 2x5sA1 TYR 151 H -0.02 0.66 0.35 -0.55 8.29 8.73 2x5sA1 TYR 151 HA 0.01 0.22 0.81 -0.75 4.56 4.84 2x5sA1 TYR 151 HB2 -0.06 -0.01 -0.11 -0.04 3.06 2.84 2x5sA1 TYR 151 HB3 -0.20 -0.02 -0.15 -0.04 2.98 2.57 2x5sA1 TYR 151 HD2 0.06 0.03 -0.34 -0.04 7.15 6.86 2x5sA1 TYR 151 HE2 0.19 -0.01 -0.14 -0.04 6.85 6.85 2x5sA1 ILE 152 H -0.01 0.80 0.21 -0.55 8.25 8.71 2x5sA1 ILE 152 HA -0.22 0.25 1.03 -0.75 4.18 4.48 2x5sA1 ILE 152 HB -0.14 -0.07 0.00 -0.04 1.89 1.64 2x5sA1 ILE 152 HG12 -0.74 0.02 -0.26 -0.04 1.49 0.47 2x5sA1 ILE 152 HG13 -0.29 -0.03 -0.34 -0.04 1.21 0.51 2x5sA1 ILE 152 HG23 -0.13 0.04 -0.20 -0.04 0.93 0.59 2x5sA1 ILE 152 HD13 -0.13 -0.01 -0.21 -0.04 0.88 0.48 2x5sA1 GLU 153 H -0.00 0.49 0.20 -0.55 8.60 8.74 2x5sA1 GLU 153 HA -0.55 0.24 0.81 -0.75 4.29 4.04 2x5sA1 GLU 153 HB2 0.10 -0.03 0.05 -0.04 2.09 2.17 2x5sA1 GLU 153 HB3 -0.07 -0.23 0.15 -0.04 1.99 1.80 2x5sA1 GLU 153 HG2 -0.32 0.16 -0.19 -0.04 2.34 1.95 2x5sA1 GLU 153 HG3 -0.90 0.05 0.04 -0.04 2.34 1.48 2x5sA1 ILE 154 H -0.40 0.65 0.26 -0.55 8.25 8.21 2x5sA1 ILE 154 HA -0.19 0.02 0.46 -0.75 4.18 3.71 2x5sA1 ILE 154 HB -0.30 -0.01 0.15 -0.04 1.89 1.69 2x5sA1 ILE 154 HG12 -0.28 -0.04 -0.15 -0.04 1.49 0.99 2x5sA1 ILE 154 HG13 -0.26 -0.00 -0.24 -0.04 1.21 0.67 2x5sA1 ILE 154 HG23 -0.46 0.02 -0.13 -0.04 0.93 0.31 2x5sA1 ILE 154 HD13 -0.36 0.01 -0.12 -0.04 0.88 0.37 2x5sA1 GLY 155 H -0.06 0.62 0.31 -0.55 8.43 8.75 2x5sA1 GLY 155 HA2 -0.06 0.12 0.68 -0.51 4.01 4.24 2x5sA1 GLY 155 HA3 -0.04 -0.07 0.19 -0.51 4.01 3.58 2x5sA1 GLU 156 H -0.03 0.09 0.06 -0.55 8.60 8.18 2x5sA1 GLU 156 HA -0.02 0.04 0.32 -0.75 4.29 3.88 2x5sA1 GLU 156 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 2x5sA1 GLU 156 HB3 -0.06 -0.03 0.09 -0.04 1.99 1.95 2x5sA1 GLU 156 HG2 -0.10 0.08 -0.56 -0.04 2.34 1.72 2x5sA1 GLU 156 HG3 -0.06 -0.02 -0.01 -0.04 2.34 2.21 2x5sA1 GLU 157 H -0.07 0.11 0.17 -0.55 8.60 8.26 2x5sA1 GLU 157 HA -0.79 0.08 0.63 -0.75 4.29 3.47 2x5sA1 GLU 157 HB2 -0.19 0.02 0.08 -0.04 2.09 1.96 2x5sA1 GLU 157 HB3 -0.14 -0.02 0.14 -0.04 1.99 1.93 2x5sA1 GLU 157 HG2 -0.27 0.03 -0.48 -0.04 2.34 1.58 2x5sA1 GLU 157 HG3 -0.51 -0.03 -0.19 -0.04 2.34 1.58 2x5sA1 LEU 158 H -0.36 0.40 0.45 -0.55 8.37 8.31 2x5sA1 LEU 158 HA -0.22 0.06 0.65 -0.75 4.35 4.09 2x5sA1 LEU 158 HB2 -0.48 0.05 0.03 -0.04 1.64 1.20 2x5sA1 LEU 158 HB3 -0.98 -0.01 -0.05 -0.04 1.64 0.56 2x5sA1 LEU 158 HG -0.31 -0.05 -0.10 -0.04 1.64 1.15 2x5sA1 LEU 158 HD13 -0.63 0.01 -0.18 -0.04 0.93 0.08 2x5sA1 LEU 158 HD23 -0.25 -0.00 -0.09 -0.04 0.89 0.50 2x5sA1 GLU 159 H -0.22 0.59 0.27 -0.55 8.60 8.70 2x5sA1 GLU 159 HA -0.05 0.08 0.23 -0.75 4.29 3.78 2x5sA1 GLU 159 HB2 0.04 -0.08 0.12 -0.04 2.09 2.13 2x5sA1 GLU 159 HB3 0.10 0.16 0.08 -0.04 1.99 2.29 2x5sA1 GLU 159 HG2 0.25 -0.00 -0.18 -0.04 2.34 2.36 2x5sA1 GLU 159 HG3 0.06 -0.00 -0.20 -0.04 2.34 2.15 2x5sA1 GLU 160 H -0.02 0.14 0.09 -0.55 8.60 8.27 2x5sA1 GLU 160 HA -0.02 -0.03 0.31 -0.75 4.29 3.80 2x5sA1 GLU 160 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 2x5sA1 GLU 160 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 2x5sA1 GLU 160 HG2 0.02 0.02 -0.12 -0.04 2.34 2.23 2x5sA1 GLU 160 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 2x5sA1 GLY 161 H 0.10 0.09 0.18 -0.55 8.43 8.25 2x5sA1 GLY 161 HA2 0.10 -0.04 0.38 -0.51 4.01 3.94 2x5sA1 GLY 161 HA3 0.05 0.11 0.54 -0.51 4.01 4.20 2x5sA1 VAL 162 H -0.05 0.68 -0.05 -0.55 8.24 8.26 2x5sA1 VAL 162 HA 0.09 0.29 1.03 -0.75 4.13 4.78 2x5sA1 VAL 162 HB -0.01 -0.09 0.08 -0.04 2.12 2.05 2x5sA1 VAL 162 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.88 2x5sA1 VAL 162 HG23 0.11 0.02 -0.24 -0.04 0.95 0.81 2x5sA1 HIS 163 H 0.07 0.72 0.33 -0.55 8.41 8.99 2x5sA1 HIS 163 HA -0.13 0.03 1.11 -0.75 4.63 4.89 2x5sA1 HIS 163 HB2 -0.11 -0.07 -0.04 -0.04 3.26 3.01 2x5sA1 HIS 163 HB3 -0.11 0.17 -0.12 -0.04 3.20 3.10 2x5sA1 HIS 163 HD2 -0.06 -0.05 -0.43 -0.04 6.97 6.38 2x5sA1 HIS 163 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.59 2x5sA1 LYS 164 H -0.07 0.74 0.19 -0.55 8.42 8.72 2x5sA1 LYS 164 HA -0.13 0.19 0.79 -0.75 4.32 4.42 2x5sA1 LYS 164 HB2 -0.06 -0.21 0.08 -0.04 1.87 1.63 2x5sA1 LYS 164 HB3 -0.06 0.07 0.02 -0.04 1.79 1.77 2x5sA1 LYS 164 HG2 -0.12 0.07 -0.03 -0.04 1.46 1.34 2x5sA1 LYS 164 HG3 -0.15 0.01 -0.02 -0.04 1.46 1.26 2x5sA1 LYS 164 HD2 -0.08 0.02 -0.04 -0.04 1.69 1.54 2x5sA1 LYS 164 HD3 -0.07 -0.12 -0.00 -0.04 1.68 1.45 2x5sA1 LYS 164 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 2x5sA1 LYS 164 HE3 -0.05 0.06 -0.03 -0.04 2.99 2.93 2x5sA1 VAL 165 H -0.05 0.48 0.17 -0.55 8.24 8.30 2x5sA1 VAL 165 HA -0.04 0.18 0.80 -0.75 4.13 4.32 2x5sA1 VAL 165 HB 0.05 0.09 0.09 -0.04 2.12 2.31 2x5sA1 VAL 165 HG13 0.10 -0.05 -0.26 -0.04 0.97 0.72 2x5sA1 VAL 165 HG23 -0.00 -0.02 -0.41 -0.04 0.95 0.49 2x5sA1 ALA 166 H -0.06 0.35 0.03 -0.55 8.40 8.19 2x5sA1 ALA 166 HA -0.02 0.03 0.42 -0.75 4.34 4.02 2x5sA1 ALA 166 HB3 -0.05 -0.02 -0.03 -0.04 1.41 1.26 2x5sA1 GLN 167 H 0.00 0.22 -0.06 -0.55 8.47 8.09 2x5sA1 GLN 167 HA 0.09 0.22 0.63 -0.75 4.36 4.53 2x5sA1 GLN 167 HB2 0.05 0.07 -0.32 -0.04 2.15 1.91 2x5sA1 GLN 167 HB3 0.08 -0.12 -0.10 -0.04 2.02 1.84 2x5sA1 GLN 167 HG2 0.10 0.09 -0.20 -0.04 2.40 2.35 2x5sA1 GLN 167 HG3 0.08 0.08 0.11 -0.04 2.39 2.62 2x5sA1 GLN 167 HE21 0.06 -0.06 -0.01 -0.04 6.97 6.93 2x5sA1 GLN 167 HE22 0.08 0.07 0.03 -0.04 7.69 7.82 2x5sA1 PHE 168 H 0.22 0.31 0.17 -0.55 8.34 8.48 2x5sA1 PHE 168 HA 0.06 0.15 0.92 -0.75 4.62 4.99 2x5sA1 PHE 168 HB2 0.03 0.17 0.00 -0.04 3.15 3.32 2x5sA1 PHE 168 HB3 0.03 -0.06 -0.01 -0.04 3.06 2.99 2x5sA1 PHE 168 HD2 0.03 0.04 -0.18 -0.04 7.28 7.12 2x5sA1 PHE 168 HE2 0.11 -0.02 -0.10 -0.04 7.38 7.33 2x5sA1 PHE 168 HZ 0.28 -0.05 -0.08 -0.04 7.32 7.43 2x5sA1 ARG 169 H -0.10 0.81 0.33 -0.55 8.46 8.95 2x5sA1 ARG 169 HA 0.12 0.14 0.93 -0.75 4.34 4.77 2x5sA1 ARG 169 HB2 0.03 0.03 -0.16 -0.04 1.90 1.75 2x5sA1 ARG 169 HB3 0.05 -0.01 0.10 -0.04 1.80 1.90 2x5sA1 ARG 169 HG2 0.07 -0.06 -0.16 -0.04 1.67 1.49 2x5sA1 ARG 169 HG3 0.05 0.01 0.07 -0.04 1.67 1.75 2x5sA1 ARG 169 HD2 -0.50 -0.04 -0.12 -0.04 3.22 2.52 2x5sA1 ARG 169 HD3 -0.10 0.00 -0.04 -0.04 3.22 3.04 2x5sA1 GLU 170 H 0.13 0.21 0.16 -0.55 8.60 8.55 2x5sA1 GLU 170 HA 0.12 0.08 0.71 -0.75 4.29 4.45 2x5sA1 LYS 171 H 0.14 0.17 -0.02 -0.55 8.42 8.16 2x5sA1 LYS 171 HA 0.17 0.13 0.49 -0.75 4.32 4.36 2x5sA1 PRO 172 HA 0.06 0.17 0.69 -0.51 4.44 4.85 2x5sA1 ASP 173 H -0.03 0.14 0.12 -0.55 8.40 8.08 2x5sA1 ASP 173 HA -0.02 0.16 0.73 -0.75 4.63 4.74 2x5sA1 ASP 173 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 2x5sA1 ASP 173 HB3 -0.06 -0.01 0.10 -0.04 2.70 2.68 2x5sA1 LEU 174 H -0.04 0.20 0.15 -0.55 8.37 8.13 2x5sA1 LEU 174 HA -0.04 -0.01 0.54 -0.75 4.35 4.09 2x5sA1 LEU 174 HB2 -0.03 0.05 0.15 -0.04 1.64 1.76 2x5sA1 LEU 174 HB3 -0.04 0.04 0.15 -0.04 1.64 1.76 2x5sA1 LEU 174 HG -0.03 0.00 -0.16 -0.04 1.64 1.41 2x5sA1 LEU 174 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 2x5sA1 LEU 174 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 2x5sA1 GLU 175 H -0.06 0.13 0.17 -0.55 8.60 8.29 2x5sA1 GLU 175 HA -0.09 -0.07 0.36 -0.75 4.29 3.74 2x5sA1 GLU 175 HB2 -0.07 0.26 0.10 -0.04 2.09 2.34 2x5sA1 GLU 175 HB3 -0.07 0.02 0.17 -0.04 1.99 2.08 2x5sA1 GLU 175 HG2 -0.04 -0.03 -0.29 -0.04 2.34 1.95 2x5sA1 GLU 175 HG3 -0.03 0.08 -0.04 -0.04 2.34 2.31 2x5sA1 THR 176 H -0.20 0.33 -0.75 -0.55 8.28 7.12 2x5sA1 THR 176 HA -0.40 0.18 0.67 -0.75 4.39 4.10 2x5sA1 THR 176 HB -0.36 0.06 0.02 -0.04 4.32 4.00 2x5sA1 THR 176 HG23 -0.75 0.02 -0.04 -0.04 1.22 0.41 2x5sA1 ALA 177 H -0.27 0.13 -0.03 -0.55 8.40 7.68 2x5sA1 ALA 177 HA -0.30 0.18 0.49 -0.75 4.34 3.95 2x5sA1 ALA 177 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 2x5sA1 LYS 178 H -0.17 -0.01 -0.49 -0.55 8.42 7.19 2x5sA1 LYS 178 HA -0.04 0.13 0.54 -0.75 4.32 4.20 2x5sA1 LYS 179 H -0.25 0.26 -0.33 -0.55 8.42 7.54 2x5sA1 LYS 179 HA -0.03 0.14 0.68 -0.75 4.32 4.35 2x5sA1 PHE 180 H -0.15 0.03 -0.70 -0.55 8.34 6.97 2x5sA1 PHE 180 HA 0.10 0.17 0.72 -0.75 4.62 4.86 2x5sA1 PHE 180 HB2 -0.20 0.03 0.09 -0.04 3.15 3.03 2x5sA1 PHE 180 HB3 -0.15 0.01 -0.06 -0.04 3.06 2.82 2x5sA1 PHE 180 HD2 -0.65 0.03 -0.08 -0.04 7.28 6.55 2x5sA1 PHE 180 HE2 -0.49 -0.02 -0.14 -0.04 7.38 6.69 2x5sA1 PHE 180 HZ -0.38 -0.02 -0.09 -0.04 7.32 6.80 2x5sA1 VAL 181 H 0.06 0.47 0.05 -0.55 8.24 8.27 2x5sA1 VAL 181 HA 0.01 0.15 0.62 -0.75 4.13 4.15 2x5sA1 GLU 182 H 0.02 0.31 -0.07 -0.55 8.60 8.32 2x5sA1 GLU 182 HA 0.00 0.20 0.71 -0.75 4.29 4.45 2x5sA1 SER 183 H 0.09 -0.06 -0.63 -0.55 8.46 7.31 2x5sA1 SER 183 HA 0.05 0.14 0.62 -0.75 4.49 4.55 2x5sA1 SER 183 HB2 0.14 0.13 0.04 -0.04 3.95 4.22 2x5sA1 SER 183 HB3 0.26 -0.06 -0.07 -0.04 3.93 4.03 2x5sA1 GLY 184 H 0.08 0.29 -0.21 -0.55 8.43 8.05 2x5sA1 GLY 184 HA2 -0.03 0.09 0.24 -0.51 4.01 3.81 2x5sA1 GLY 184 HA3 -0.03 0.12 0.25 -0.51 4.01 3.84 2x5sA1 ARG 185 H -0.01 0.05 -0.30 -0.55 8.46 7.64 2x5sA1 ARG 185 HA -0.25 0.23 0.87 -0.75 4.34 4.44 2x5sA1 ARG 185 HB2 -0.41 -0.03 0.03 -0.04 1.90 1.44 2x5sA1 ARG 185 HB3 -0.47 0.01 0.21 -0.04 1.80 1.51 2x5sA1 ARG 185 HG2 -0.15 0.05 -0.06 -0.04 1.67 1.47 2x5sA1 ARG 185 HG3 -0.09 0.11 -0.22 -0.04 1.67 1.42 2x5sA1 ARG 185 HD2 -0.09 -0.04 -0.02 -0.04 3.22 3.04 2x5sA1 ARG 185 HD3 -0.15 0.01 0.01 -0.04 3.22 3.05 2x5sA1 PHE 186 H -0.02 0.22 -0.19 -0.55 8.34 7.80 2x5sA1 PHE 186 HA -0.12 0.32 1.04 -0.75 4.62 5.11 2x5sA1 PHE 186 HB2 -0.07 0.01 0.01 -0.04 3.15 3.06 2x5sA1 PHE 186 HB3 -0.05 -0.01 -0.17 -0.04 3.06 2.79 2x5sA1 PHE 186 HD2 -0.14 -0.04 -0.22 -0.04 7.28 6.84 2x5sA1 PHE 186 HE2 -0.11 0.01 -0.08 -0.04 7.38 7.16 2x5sA1 PHE 186 HZ -0.13 0.01 -0.07 -0.04 7.32 7.08 2x5sA1 LEU 187 H 0.01 0.62 0.26 -0.55 8.37 8.70 2x5sA1 LEU 187 HA -0.14 0.27 0.96 -0.75 4.35 4.68 2x5sA1 LEU 187 HB2 -0.12 -0.04 -0.03 -0.04 1.64 1.40 2x5sA1 LEU 187 HB3 -0.14 -0.06 -0.10 -0.04 1.64 1.30 2x5sA1 LEU 187 HG -0.15 -0.04 -0.35 -0.04 1.64 1.06 2x5sA1 LEU 187 HD13 -0.16 -0.00 -0.21 -0.04 0.93 0.52 2x5sA1 LEU 187 HD23 -0.15 0.04 -0.29 -0.04 0.89 0.45 2x5sA1 TRP 188 H -0.19 0.54 0.25 -0.55 7.97 8.03 2x5sA1 TRP 188 HA -0.63 0.23 0.68 -0.75 4.62 4.14 2x5sA1 TRP 188 HB2 -0.30 -0.00 0.15 -0.04 3.23 3.03 2x5sA1 TRP 188 HB3 -0.50 0.02 -0.09 -0.04 3.23 2.61 2x5sA1 TRP 188 HD1 -1.01 0.12 0.04 -0.04 7.22 6.32 2x5sA1 TRP 188 HE1 0.40 -0.04 0.05 -0.04 10.20 10.56 2x5sA1 TRP 188 HE3 0.14 -0.00 -0.07 -0.04 7.59 7.62 2x5sA1 TRP 188 HZ2 0.19 -0.08 -0.18 -0.04 7.44 7.33 2x5sA1 TRP 188 HZ3 0.23 0.04 0.05 -0.04 7.13 7.41 2x5sA1 TRP 188 HH2 0.17 -0.06 -0.01 -0.04 7.19 7.25 2x5sA1 ASN 189 H -0.22 0.34 -0.19 -0.55 8.53 7.92 2x5sA1 ASN 189 HA -0.20 0.14 0.68 -0.75 4.76 4.62 2x5sA1 ASN 189 HB2 -0.28 0.05 -0.09 -0.04 2.88 2.53 2x5sA1 ASN 189 HB3 -0.09 -0.10 0.11 -0.04 2.79 2.67 2x5sA1 ASN 189 HD21 0.52 0.01 -0.05 -0.04 7.03 7.47 2x5sA1 ASN 189 HD22 0.31 -0.02 -0.02 -0.04 7.74 7.98 2x5sA1 SER 190 H -0.33 0.51 0.25 -0.55 8.46 8.34 2x5sA1 SER 190 HA -1.29 0.07 0.38 -0.75 4.49 2.90 2x5sA1 SER 190 HB2 -1.11 -0.03 0.07 -0.04 3.95 2.84 2x5sA1 SER 190 HB3 -0.73 0.12 0.07 -0.04 3.93 3.35 2x5sA1 GLY 191 H -0.21 0.03 -0.28 -0.55 8.43 7.44 2x5sA1 GLY 191 HA2 -0.14 -0.07 0.24 -0.51 4.01 3.54 2x5sA1 GLY 191 HA3 0.05 0.12 0.48 -0.51 4.01 4.15 2x5sA1 MET 192 H -0.31 -0.02 -0.32 -0.55 8.47 7.28 2x5sA1 MET 192 HA -0.33 0.34 0.93 -0.75 4.52 4.71 2x5sA1 MET 192 HB2 -0.25 -0.12 0.02 -0.04 2.15 1.75 2x5sA1 MET 192 HB3 -0.34 0.13 0.05 -0.04 2.03 1.83 2x5sA1 MET 192 HG2 -0.17 0.06 0.05 -0.04 2.63 2.53 2x5sA1 MET 192 HG3 -0.12 -0.03 -0.15 -0.04 2.56 2.22 2x5sA1 MET 192 HE3 -0.46 -0.01 -0.08 -0.04 2.10 1.51 2x5sA1 PHE 193 H -0.12 0.58 0.39 -0.55 8.34 8.63 2x5sA1 PHE 193 HA 0.15 0.33 0.94 -0.75 4.62 5.29 2x5sA1 PHE 193 HB2 -0.67 -0.04 -0.01 -0.04 3.15 2.39 2x5sA1 PHE 193 HB3 0.04 0.04 0.06 -0.04 3.06 3.16 2x5sA1 PHE 193 HD2 0.11 0.07 -0.09 -0.04 7.28 7.33 2x5sA1 PHE 193 HE2 0.20 -0.05 -0.10 -0.04 7.38 7.40 2x5sA1 PHE 193 HZ 0.17 -0.13 -0.10 -0.04 7.32 7.21 2x5sA1 LEU 194 H 0.19 0.52 0.31 -0.55 8.37 8.84 2x5sA1 LEU 194 HA -0.26 0.33 1.03 -0.75 4.35 4.69 2x5sA1 LEU 194 HB2 0.21 -0.02 -0.22 -0.04 1.64 1.57 2x5sA1 LEU 194 HB3 0.07 -0.04 0.04 -0.04 1.64 1.67 2x5sA1 LEU 194 HG -0.01 -0.00 -0.25 -0.04 1.64 1.33 2x5sA1 LEU 194 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.67 2x5sA1 LEU 194 HD23 -0.12 0.01 -0.26 -0.04 0.89 0.49 2x5sA1 TRP 195 H -0.31 0.52 0.31 -0.55 7.97 7.95 2x5sA1 TRP 195 HA 0.12 0.18 0.58 -0.75 4.62 4.75 2x5sA1 TRP 195 HB2 0.13 -0.01 0.06 -0.04 3.23 3.36 2x5sA1 TRP 195 HB3 0.12 0.05 0.01 -0.04 3.23 3.37 2x5sA1 TRP 195 HD1 0.02 0.01 -0.61 -0.04 7.22 6.59 2x5sA1 TRP 195 HE1 -0.28 0.05 -0.13 -0.04 10.20 9.79 2x5sA1 TRP 195 HE3 0.03 0.03 -0.16 -0.04 7.59 7.45 2x5sA1 TRP 195 HZ2 -0.88 0.03 -0.12 -0.04 7.44 6.43 2x5sA1 TRP 195 HZ3 -0.44 -0.04 -0.12 -0.04 7.13 6.50 2x5sA1 TRP 195 HH2 -0.56 -0.08 -0.10 -0.04 7.19 6.41 2x5sA1 LYS 196 H 0.31 0.17 0.15 -0.55 8.42 8.49 2x5sA1 LYS 196 HA 0.19 0.41 0.68 -0.75 4.32 4.85 2x5sA1 LYS 196 HB2 0.15 -0.15 0.16 -0.04 1.87 1.99 2x5sA1 LYS 196 HB3 0.12 0.08 0.04 -0.04 1.79 1.99 2x5sA1 LYS 196 HG2 0.09 0.16 -0.17 -0.04 1.46 1.50 2x5sA1 LYS 196 HG3 0.13 -0.05 -0.02 -0.04 1.46 1.48 2x5sA1 LYS 196 HD2 0.09 -0.06 0.04 -0.04 1.69 1.72 2x5sA1 LYS 196 HD3 0.07 -0.04 0.03 -0.04 1.68 1.69 2x5sA1 LYS 196 HE2 0.05 0.03 -0.06 -0.04 2.99 2.97 2x5sA1 LYS 196 HE3 0.06 0.13 -0.07 -0.04 2.99 3.07 2x5sA1 ALA 197 H 0.18 0.61 0.13 -0.55 8.40 8.76 2x5sA1 ALA 197 HA 0.30 -0.03 0.15 -0.75 4.34 4.01 2x5sA1 ALA 197 HB3 0.11 0.06 -0.05 -0.04 1.41 1.48 2x5sA1 ARG 198 H 0.09 0.64 -0.08 -0.55 8.46 8.55 2x5sA1 ARG 198 HA 0.01 0.06 0.35 -0.75 4.34 4.01 2x5sA1 ARG 198 HB2 0.04 -0.07 0.12 -0.04 1.90 1.94 2x5sA1 ARG 198 HB3 0.04 0.09 0.06 -0.04 1.80 1.96 2x5sA1 ARG 198 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 2x5sA1 ARG 198 HG3 0.01 -0.01 -0.23 -0.04 1.67 1.41 2x5sA1 ARG 198 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2x5sA1 ARG 198 HD3 -0.01 -0.11 0.08 -0.04 3.22 3.15 2x5sA1 GLU 199 H 0.08 0.27 -0.13 -0.55 8.60 8.28 2x5sA1 GLU 199 HA -0.01 0.05 0.44 -0.75 4.29 4.02 2x5sA1 GLU 199 HB2 0.08 0.01 0.13 -0.04 2.09 2.27 2x5sA1 GLU 199 HB3 0.11 0.05 0.10 -0.04 1.99 2.20 2x5sA1 GLU 199 HG2 0.04 -0.02 -0.14 -0.04 2.34 2.18 2x5sA1 GLU 199 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 2x5sA1 PHE 200 H 0.02 0.49 -0.17 -0.55 8.34 8.12 2x5sA1 PHE 200 HA -0.46 -0.02 0.34 -0.75 4.62 3.73 2x5sA1 PHE 200 HB2 -1.69 -0.03 -0.06 -0.04 3.15 1.33 2x5sA1 PHE 200 HB3 -0.69 0.21 -0.06 -0.04 3.06 2.47 2x5sA1 PHE 200 HD2 -0.84 0.05 -0.17 -0.04 7.28 6.28 2x5sA1 PHE 200 HE2 -0.34 -0.03 -0.25 -0.04 7.38 6.71 2x5sA1 PHE 200 HZ -0.12 -0.04 -0.09 -0.04 7.32 7.03 2x5sA1 ILE 201 H -0.09 0.53 -0.21 -0.55 8.25 7.93 2x5sA1 ILE 201 HA -0.27 0.01 0.42 -0.75 4.18 3.59 2x5sA1 ILE 201 HB -0.05 0.05 0.16 -0.04 1.89 2.01 2x5sA1 ILE 201 HG12 -0.57 -0.04 -0.05 -0.04 1.49 0.78 2x5sA1 ILE 201 HG13 -0.15 0.08 -0.02 -0.04 1.21 1.08 2x5sA1 ILE 201 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.87 2x5sA1 ILE 201 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 2x5sA1 GLU 202 H -0.11 0.73 -0.05 -0.55 8.60 8.63 2x5sA1 GLU 202 HA -0.20 -0.01 0.36 -0.75 4.29 3.68 2x5sA1 GLU 202 HB2 -0.09 0.16 0.18 -0.04 2.09 2.30 2x5sA1 GLU 202 HB3 -0.11 -0.07 -0.03 -0.04 1.99 1.74 2x5sA1 GLU 202 HG2 -0.08 -0.05 0.04 -0.04 2.34 2.21 2x5sA1 GLU 202 HG3 -0.05 0.10 0.08 -0.04 2.34 2.43 2x5sA1 GLU 203 H -0.25 0.43 -0.45 -0.55 8.60 7.78 2x5sA1 GLU 203 HA -0.17 0.01 0.36 -0.75 4.29 3.73 2x5sA1 GLU 203 HB2 -0.18 0.22 0.09 -0.04 2.09 2.18 2x5sA1 GLU 203 HB3 -0.34 0.03 0.02 -0.04 1.99 1.66 2x5sA1 GLU 203 HG2 -0.12 -0.05 -0.04 -0.04 2.34 2.09 2x5sA1 GLU 203 HG3 -0.15 -0.03 0.05 -0.04 2.34 2.17 2x5sA1 VAL 204 H -0.41 0.58 -0.13 -0.55 8.24 7.73 2x5sA1 VAL 204 HA -0.25 -0.02 0.53 -0.75 4.13 3.64 2x5sA1 VAL 204 HB 0.07 0.14 0.09 -0.04 2.12 2.38 2x5sA1 VAL 204 HG13 -0.14 -0.02 -0.04 -0.04 0.97 0.73 2x5sA1 VAL 204 HG23 -0.69 0.10 0.00 -0.04 0.95 0.32 2x5sA1 LYS 205 H -0.30 0.43 -0.23 -0.55 8.42 7.77 2x5sA1 LYS 205 HA -0.31 -0.04 0.43 -0.75 4.32 3.64 2x5sA1 LYS 205 HB2 -1.28 -0.03 0.07 -0.04 1.87 0.58 2x5sA1 LYS 205 HB3 -0.43 0.26 0.13 -0.04 1.79 1.72 2x5sA1 LYS 205 HG2 -0.25 0.02 -0.20 -0.04 1.46 0.99 2x5sA1 LYS 205 HG3 -0.34 -0.06 0.05 -0.04 1.46 1.07 2x5sA1 LYS 205 HD2 -0.78 -0.01 -0.02 -0.04 1.69 0.84 2x5sA1 LYS 205 HD3 -0.29 0.00 -0.02 -0.04 1.68 1.33 2x5sA1 LYS 205 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 2x5sA1 LYS 205 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2x5sA1 VAL 206 H -0.19 0.20 -0.44 -0.55 8.24 7.26 2x5sA1 VAL 206 HA -0.11 0.11 0.67 -0.75 4.13 4.04 2x5sA1 VAL 206 HB -0.12 0.02 0.08 -0.04 2.12 2.06 2x5sA1 VAL 206 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.68 2x5sA1 VAL 206 HG23 -0.11 0.01 -0.06 -0.04 0.95 0.75 2x5sA1 CYS 207 H -0.14 0.76 0.17 -0.55 8.50 8.75 2x5sA1 CYS 207 HA -0.07 0.06 0.78 -0.75 4.58 4.60 2x5sA1 CYS 207 HB2 -0.14 -0.02 0.18 -0.04 2.97 2.95 2x5sA1 CYS 207 HB3 -0.09 0.27 0.22 -0.04 2.97 3.33 2x5sA1 GLU 208 H -0.11 0.39 -0.09 -0.55 8.60 8.24 2x5sA1 GLU 208 HA -0.06 0.11 0.36 -0.75 4.29 3.94 2x5sA1 GLU 208 HB2 -0.08 -0.07 0.06 -0.04 2.09 1.96 2x5sA1 GLU 208 HB3 -0.06 -0.19 0.05 -0.04 1.99 1.76 2x5sA1 GLU 208 HG2 -0.04 0.22 0.40 -0.04 2.34 2.87 2x5sA1 GLU 208 HG3 -0.05 0.23 -0.24 -0.04 2.34 2.24 2x5sA1 PRO 209 HA -0.00 0.09 0.48 -0.51 4.44 4.49 2x5sA1 PRO 209 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.20 2x5sA1 PRO 209 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2x5sA1 PRO 209 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 2x5sA1 PRO 209 HG3 -0.05 0.32 0.08 -0.04 2.03 2.33 2x5sA1 PRO 209 HD2 -0.04 0.03 0.13 -0.04 3.68 3.76 2x5sA1 PRO 209 HD3 -0.06 0.27 -0.17 -0.04 3.65 3.65 2x5sA1 SER 210 H -0.05 0.16 -0.15 -0.55 8.46 7.87 2x5sA1 SER 210 HA -0.06 0.05 0.28 -0.75 4.49 4.01 2x5sA1 SER 210 HB2 -0.05 0.01 0.09 -0.04 3.95 3.96 2x5sA1 SER 210 HB3 -0.07 -0.06 0.04 -0.04 3.93 3.79 2x5sA1 ILE 211 H -0.12 0.13 -0.28 -0.55 8.25 7.43 2x5sA1 ILE 211 HA -0.23 0.08 0.37 -0.75 4.18 3.64 2x5sA1 ILE 211 HB -0.21 0.09 0.02 -0.04 1.89 1.75 2x5sA1 ILE 211 HG12 -0.13 -0.05 -0.13 -0.04 1.49 1.14 2x5sA1 ILE 211 HG13 -0.17 0.04 -0.04 -0.04 1.21 1.00 2x5sA1 ILE 211 HG23 -0.50 0.00 -0.25 -0.04 0.93 0.14 2x5sA1 ILE 211 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.68 2x5sA1 TYR 212 H -0.13 0.28 -0.17 -0.55 8.29 7.73 2x5sA1 TYR 212 HA -0.78 0.01 0.23 -0.75 4.56 3.27 2x5sA1 TYR 212 HB2 -0.15 -0.02 -0.18 -0.04 3.06 2.68 2x5sA1 TYR 212 HB3 -0.14 0.06 0.10 -0.04 2.98 2.96 2x5sA1 TYR 212 HD2 0.15 0.01 -0.07 -0.04 7.15 7.21 2x5sA1 TYR 212 HE2 0.05 -0.00 -0.08 -0.04 6.85 6.78 2x5sA1 GLU 213 H -0.01 0.70 -0.02 -0.55 8.60 8.72 2x5sA1 GLU 213 HA -0.24 -0.01 0.24 -0.75 4.29 3.53 2x5sA1 GLU 213 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 2x5sA1 GLU 213 HB3 -0.05 0.05 -0.05 -0.04 1.99 1.90 2x5sA1 GLU 213 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.27 2x5sA1 GLU 213 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 2x5sA1 ASN 214 H -0.17 0.37 -0.33 -0.55 8.53 7.86 2x5sA1 ASN 214 HA -0.09 0.02 0.52 -0.75 4.76 4.45 2x5sA1 ASN 214 HB2 -0.15 0.18 0.11 -0.04 2.88 2.99 2x5sA1 ASN 214 HB3 -0.10 0.01 0.01 -0.04 2.79 2.67 2x5sA1 ASN 214 HD21 -0.06 -0.08 -0.06 -0.04 7.03 6.79 2x5sA1 ASN 214 HD22 -0.10 0.19 -0.07 -0.04 7.74 7.72 2x5sA1 LEU 215 H -0.29 0.44 -0.14 -0.55 8.37 7.83 2x5sA1 LEU 215 HA -0.04 0.11 0.83 -0.75 4.35 4.50 2x5sA1 LEU 215 HB2 -0.48 0.16 0.03 -0.04 1.64 1.31 2x5sA1 LEU 215 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 2x5sA1 LEU 215 HG -0.13 -0.00 -0.25 -0.04 1.64 1.22 2x5sA1 LEU 215 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 2x5sA1 LEU 215 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 2x5sA1 LYS 216 H -0.29 0.49 0.01 -0.55 8.42 8.07 2x5sA1 LYS 216 HA 0.10 0.03 0.25 -0.75 4.32 3.95 2x5sA1 LYS 216 HB2 -1.09 0.03 0.06 -0.04 1.87 0.83 2x5sA1 LYS 216 HB3 -0.45 -0.00 0.08 -0.04 1.79 1.38 2x5sA1 LYS 216 HG2 -0.31 -0.05 -0.07 -0.04 1.46 0.98 2x5sA1 LYS 216 HG3 -0.12 -0.01 -0.29 -0.04 1.46 1.00 2x5sA1 LYS 216 HD2 0.03 0.07 0.06 -0.04 1.69 1.81 2x5sA1 LYS 216 HD3 0.13 -0.03 -0.02 -0.04 1.68 1.72 2x5sA1 LYS 216 HE2 0.11 -0.00 -0.03 -0.04 2.99 3.02 2x5sA1 LYS 216 HE3 0.21 -0.04 -0.05 -0.04 2.99 3.07 2x5sA1 ASP 217 H -0.08 0.12 -0.21 -0.55 8.40 7.68 2x5sA1 ASP 217 HA -0.01 0.17 0.66 -0.75 4.63 4.70 2x5sA1 ASP 217 HB2 -0.03 0.02 -0.00 -0.04 2.71 2.65 2x5sA1 ASP 217 HB3 -0.01 -0.05 0.05 -0.04 2.70 2.65 2x5sA1 VAL 218 H 0.00 0.20 -0.48 -0.55 8.24 7.42 2x5sA1 VAL 218 HA 0.01 -0.07 0.32 -0.75 4.13 3.64 2x5sA1 VAL 218 HB 0.05 0.15 0.04 -0.04 2.12 2.31 2x5sA1 VAL 218 HG13 0.03 -0.04 -0.31 -0.04 0.97 0.60 2x5sA1 VAL 218 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.88 2x5sA1 ASP 219 H 0.02 0.03 0.17 -0.55 8.40 8.07 2x5sA1 ASP 219 HA 0.04 0.27 0.72 -0.75 4.63 4.91 2x5sA1 ASP 219 HB2 0.02 0.11 0.12 -0.04 2.71 2.92 2x5sA1 ASP 219 HB3 0.02 -0.10 0.21 -0.04 2.70 2.79 2x5sA1 PRO 220 HA 0.05 0.07 0.30 -0.51 4.44 4.34 2x5sA1 PRO 220 HB2 0.06 0.02 -0.09 -0.04 2.28 2.23 2x5sA1 PRO 220 HB3 0.08 -0.02 -0.01 -0.04 2.02 2.03 2x5sA1 PRO 220 HG2 0.07 0.12 0.05 -0.04 2.03 2.23 2x5sA1 PRO 220 HG3 0.10 0.06 0.07 -0.04 2.03 2.22 2x5sA1 PRO 220 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 2x5sA1 PRO 220 HD3 0.06 0.43 0.28 -0.04 3.65 4.38 2x5sA1 ARG 221 H 0.04 0.05 -0.33 -0.55 8.46 7.67 2x5sA1 ARG 221 HA 0.05 0.18 0.63 -0.75 4.34 4.45 2x5sA1 ARG 221 HB2 0.03 -0.04 -0.01 -0.04 1.90 1.84 2x5sA1 ARG 221 HB3 0.04 -0.02 0.08 -0.04 1.80 1.85 2x5sA1 ARG 221 HG2 0.04 0.08 -0.06 -0.04 1.67 1.68 2x5sA1 ARG 221 HG3 0.04 -0.00 -0.04 -0.04 1.67 1.62 2x5sA1 ARG 221 HD2 0.03 -0.06 0.00 -0.04 3.22 3.15 2x5sA1 ARG 221 HD3 0.03 -0.05 0.04 -0.04 3.22 3.20 2x5sA1 ASN 222 H 0.03 0.22 -0.20 -0.55 8.53 8.04 2x5sA1 ASN 222 HA 0.05 0.07 0.79 -0.75 4.76 4.92 2x5sA1 ASN 222 HB2 0.03 0.05 0.13 -0.04 2.88 3.04 2x5sA1 ASN 222 HB3 0.02 0.12 0.22 -0.04 2.79 3.10 2x5sA1 ASN 222 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2x5sA1 ASN 222 HD22 0.02 0.08 0.05 -0.04 7.74 7.85 2x5sA1 PHE 223 H 0.17 0.20 0.13 -0.55 8.34 8.29 2x5sA1 PHE 223 HA -0.06 0.23 0.24 -0.75 4.62 4.28 2x5sA1 PHE 223 HB2 -0.05 0.12 0.12 -0.04 3.15 3.30 2x5sA1 PHE 223 HB3 -0.04 -0.09 0.15 -0.04 3.06 3.04 2x5sA1 PHE 223 HD2 -0.07 0.07 -0.09 -0.04 7.28 7.15 2x5sA1 PHE 223 HE2 -0.12 0.01 -0.22 -0.04 7.38 7.01 2x5sA1 PHE 223 HZ -0.13 0.02 -0.01 -0.04 7.32 7.16 2x5sA1 GLU 224 H 0.15 0.11 0.01 -0.55 8.60 8.31 2x5sA1 GLU 224 HA -0.00 0.09 0.35 -0.75 4.29 3.97 2x5sA1 GLU 224 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 2x5sA1 GLU 224 HB3 0.02 0.06 -0.05 -0.04 1.99 1.99 2x5sA1 GLU 224 HG2 0.05 0.04 0.03 -0.04 2.34 2.41 2x5sA1 GLU 224 HG3 0.07 0.04 0.04 -0.04 2.34 2.45 2x5sA1 GLU 225 H -0.01 0.06 -0.33 -0.55 8.60 7.78 2x5sA1 GLU 225 HA -0.02 0.05 0.40 -0.75 4.29 3.97 2x5sA1 GLU 225 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 2x5sA1 GLU 225 HB3 -0.01 0.15 0.11 -0.04 1.99 2.20 2x5sA1 GLU 225 HG2 0.00 -0.00 0.03 -0.04 2.34 2.32 2x5sA1 GLU 225 HG3 -0.00 0.05 -0.10 -0.04 2.34 2.24 2x5sA1 LEU 226 H -0.09 0.56 -0.10 -0.55 8.37 8.19 2x5sA1 LEU 226 HA -0.02 0.02 0.43 -0.75 4.35 4.03 2x5sA1 LEU 226 HB2 -0.09 0.14 0.07 -0.04 1.64 1.72 2x5sA1 LEU 226 HB3 -0.31 0.07 0.11 -0.04 1.64 1.47 2x5sA1 LEU 226 HG -0.55 -0.10 -0.09 -0.04 1.64 0.85 2x5sA1 LEU 226 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.98 2x5sA1 LEU 226 HD23 -0.18 0.05 -0.02 -0.04 0.89 0.70 2x5sA1 LYS 227 H -0.32 0.69 -0.15 -0.55 8.42 8.09 2x5sA1 LYS 227 HA -0.31 -0.02 0.48 -0.75 4.32 3.72 2x5sA1 LYS 227 HB2 -0.64 0.03 0.03 -0.04 1.87 1.26 2x5sA1 LYS 227 HB3 -0.16 0.11 0.13 -0.04 1.79 1.83 2x5sA1 LYS 227 HG2 -0.08 0.00 -0.05 -0.04 1.46 1.28 2x5sA1 LYS 227 HG3 -0.20 -0.03 0.03 -0.04 1.46 1.22 2x5sA1 LYS 227 HD2 0.09 -0.05 -0.04 -0.04 1.69 1.65 2x5sA1 LYS 227 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 2x5sA1 LYS 227 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 2x5sA1 LYS 227 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2x5sA1 LYS 228 H -0.07 0.47 -0.15 -0.55 8.42 8.12 2x5sA1 LYS 228 HA -0.02 0.03 0.56 -0.75 4.32 4.14 2x5sA1 LYS 228 HB2 -0.02 0.14 0.21 -0.04 1.87 2.16 2x5sA1 LYS 228 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 2x5sA1 LYS 228 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 2x5sA1 LYS 228 HG3 -0.03 0.17 0.07 -0.04 1.46 1.63 2x5sA1 LYS 228 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2x5sA1 LYS 228 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2x5sA1 LYS 228 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2x5sA1 LYS 228 HE3 -0.00 -0.04 -0.17 -0.04 2.99 2.73 2x5sA1 ALA 229 H -0.00 0.55 0.02 -0.55 8.40 8.43 2x5sA1 ALA 229 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2x5sA1 ALA 229 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2x5sA1 TYR 230 H 0.17 0.46 -0.30 -0.55 8.29 8.07 2x5sA1 TYR 230 HA -0.04 0.04 0.42 -0.75 4.56 4.22 2x5sA1 TYR 230 HB2 -0.09 0.20 0.13 -0.04 3.06 3.26 2x5sA1 TYR 230 HB3 -0.04 -0.05 -0.10 -0.04 2.98 2.74 2x5sA1 TYR 230 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 2x5sA1 TYR 230 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 2x5sA1 GLU 231 H 0.04 0.33 -0.42 -0.55 8.60 8.01 2x5sA1 GLU 231 HA 0.03 0.02 0.41 -0.75 4.29 3.99 2x5sA1 GLU 231 HB2 0.00 0.12 0.11 -0.04 2.09 2.29 2x5sA1 GLU 231 HB3 0.01 -0.08 0.03 -0.04 1.99 1.90 2x5sA1 GLU 231 HG2 0.02 -0.10 0.04 -0.04 2.34 2.26 2x5sA1 GLU 231 HG3 0.02 0.28 0.15 -0.04 2.34 2.75 2x5sA1 LYS 232 H -0.02 0.25 -0.23 -0.55 8.42 7.87 2x5sA1 LYS 232 HA -0.03 0.04 0.51 -0.75 4.32 4.08 2x5sA1 LYS 232 HB2 -0.05 0.16 0.06 -0.04 1.87 2.00 2x5sA1 LYS 232 HB3 -0.04 -0.07 0.06 -0.04 1.79 1.69 2x5sA1 LYS 232 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.33 2x5sA1 LYS 232 HG3 -0.02 0.06 0.03 -0.04 1.46 1.50 2x5sA1 LYS 232 HD2 -0.03 0.05 0.02 -0.04 1.69 1.69 2x5sA1 LYS 232 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 2x5sA1 LYS 232 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 2x5sA1 LYS 232 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2x5sA1 VAL 233 H -0.08 0.17 -0.50 -0.55 8.24 7.28 2x5sA1 VAL 233 HA -0.12 0.06 0.36 -0.75 4.13 3.68 2x5sA1 VAL 233 HB -0.32 -0.01 0.09 -0.04 2.12 1.84 2x5sA1 VAL 233 HG13 -0.29 -0.01 -0.18 -0.04 0.97 0.46 2x5sA1 VAL 233 HG23 -0.18 0.05 -0.08 -0.04 0.95 0.69 2x5sA1 PRO 234 HA -0.04 0.09 0.32 -0.51 4.44 4.30 2x5sA1 PRO 234 HB2 -0.04 0.02 -0.15 -0.04 2.28 2.07 2x5sA1 PRO 234 HB3 -0.04 0.04 0.05 -0.04 2.02 2.02 2x5sA1 PRO 234 HG2 -0.07 -0.03 -0.07 -0.04 2.03 1.82 2x5sA1 PRO 234 HG3 -0.06 -0.00 -0.00 -0.04 2.03 1.92 2x5sA1 PRO 234 HD2 -0.12 0.03 0.05 -0.04 3.68 3.60 2x5sA1 PRO 234 HD3 -0.08 0.22 0.15 -0.04 3.65 3.90 2x5sA1 SER 235 H -0.01 0.14 0.13 -0.55 8.46 8.17 2x5sA1 SER 235 HA 0.00 0.26 0.78 -0.75 4.49 4.78 2x5sA1 SER 235 HB2 0.03 0.14 0.12 -0.04 3.95 4.20 2x5sA1 SER 235 HB3 0.02 -0.00 0.17 -0.04 3.93 4.07 2x5sA1 ILE 236 H 0.03 0.53 0.01 -0.55 8.25 8.27 2x5sA1 ILE 236 HA 0.06 0.03 0.58 -0.75 4.18 4.10 2x5sA1 ILE 236 HB 0.00 0.14 -0.25 -0.04 1.89 1.74 2x5sA1 ILE 236 HG12 0.09 0.15 -0.25 -0.04 1.49 1.44 2x5sA1 ILE 236 HG13 0.08 -0.11 0.00 -0.04 1.21 1.15 2x5sA1 ILE 236 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.72 2x5sA1 ILE 236 HD13 0.02 0.03 -0.18 -0.04 0.88 0.71 2x5sA1 SER 237 H 0.20 0.18 0.13 -0.55 8.46 8.42 2x5sA1 SER 237 HA 0.13 -0.21 0.62 -0.75 4.49 4.28 2x5sA1 SER 237 HB2 0.15 0.00 0.21 -0.04 3.95 4.28 2x5sA1 SER 237 HB3 0.21 0.14 0.19 -0.04 3.93 4.43 2x5sA1 VAL 238 H 0.11 0.14 0.16 -0.55 8.24 8.11 2x5sA1 VAL 238 HA 0.05 0.21 0.55 -0.75 4.13 4.18 2x5sA1 VAL 238 HB 0.12 0.05 -0.16 -0.04 2.12 2.09 2x5sA1 VAL 238 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.67 2x5sA1 VAL 238 HG23 0.09 0.04 -0.02 -0.04 0.95 1.01 2x5sA1 ASP 239 H 0.04 0.01 -0.14 -0.55 8.40 7.77 2x5sA1 ASP 239 HA -0.21 0.11 0.46 -0.75 4.63 4.24 2x5sA1 ASP 239 HB2 -0.13 -0.06 0.07 -0.04 2.71 2.55 2x5sA1 ASP 239 HB3 0.01 0.10 -0.02 -0.04 2.70 2.75 2x5sA1 TYR 240 H 0.02 0.00 -0.16 -0.55 8.29 7.61 2x5sA1 TYR 240 HA 0.01 0.12 0.42 -0.75 4.56 4.35 2x5sA1 TYR 240 HB2 0.03 -0.06 0.03 -0.04 3.06 3.02 2x5sA1 TYR 240 HB3 0.02 0.12 -0.04 -0.04 2.98 3.03 2x5sA1 TYR 240 HD2 0.06 -0.04 0.04 -0.04 7.15 7.17 2x5sA1 TYR 240 HE2 0.08 0.01 0.00 -0.04 6.85 6.90 2x5sA1 ALA 241 H 0.06 0.14 -0.47 -0.55 8.40 7.58 2x5sA1 ALA 241 HA 0.02 0.14 0.31 -0.75 4.34 4.06 2x5sA1 ALA 241 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.34 2x5sA1 VAL 242 H -0.08 0.20 -0.25 -0.55 8.24 7.55 2x5sA1 VAL 242 HA -0.11 0.26 0.88 -0.75 4.13 4.40 2x5sA1 VAL 242 HB -0.09 0.01 0.09 -0.04 2.12 2.08 2x5sA1 VAL 242 HG13 -0.16 0.01 -0.19 -0.04 0.97 0.58 2x5sA1 VAL 242 HG23 -0.16 -0.01 -0.25 -0.04 0.95 0.50 2x5sA1 MET 243 H -0.24 0.33 0.22 -0.55 8.47 8.24 2x5sA1 MET 243 HA -0.25 0.06 0.24 -0.75 4.52 3.81 2x5sA1 MET 243 HB2 -0.95 0.01 0.17 -0.04 2.15 1.34 2x5sA1 MET 243 HB3 -1.29 0.03 -0.00 -0.04 2.03 0.72 2x5sA1 MET 243 HG2 -0.36 0.08 -0.05 -0.04 2.63 2.26 2x5sA1 MET 243 HG3 -0.29 -0.05 -0.08 -0.04 2.56 2.10 2x5sA1 MET 243 HE3 0.22 0.02 -0.15 -0.04 2.10 2.14 2x5sA1 GLU 244 H -0.27 0.44 -0.05 -0.55 8.60 8.18 2x5sA1 GLU 244 HA -0.02 0.01 0.41 -0.75 4.29 3.93 2x5sA1 GLU 244 HB2 -0.07 0.08 0.07 -0.04 2.09 2.13 2x5sA1 GLU 244 HB3 0.03 0.10 -0.08 -0.04 1.99 2.00 2x5sA1 GLU 244 HG2 0.11 0.07 0.10 -0.04 2.34 2.58 2x5sA1 GLU 244 HG3 0.16 -0.09 -0.05 -0.04 2.34 2.33 2x5sA1 LYS 245 H -0.08 0.15 -0.55 -0.55 8.42 7.38 2x5sA1 LYS 245 HA -0.01 0.14 0.76 -0.75 4.32 4.45 2x5sA1 LYS 245 HB2 -0.05 0.06 0.01 -0.04 1.87 1.84 2x5sA1 LYS 245 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.78 2x5sA1 LYS 245 HG2 0.00 -0.04 -0.10 -0.04 1.46 1.29 2x5sA1 LYS 245 HG3 -0.01 -0.12 -0.24 -0.04 1.46 1.05 2x5sA1 LYS 245 HD2 -0.03 0.21 -0.03 -0.04 1.69 1.79 2x5sA1 LYS 245 HD3 -0.02 0.03 0.08 -0.04 1.68 1.72 2x5sA1 LYS 245 HE2 0.01 -0.10 0.02 -0.04 2.99 2.88 2x5sA1 LYS 245 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 2x5sA1 SER 246 H -0.08 0.34 0.03 -0.55 8.46 8.21 2x5sA1 SER 246 HA -0.05 0.04 0.34 -0.75 4.49 4.06 2x5sA1 SER 246 HB2 -0.09 0.09 0.04 -0.04 3.95 3.94 2x5sA1 SER 246 HB3 -0.06 0.00 0.03 -0.04 3.93 3.86 2x5sA1 LYS 247 H -0.03 0.12 0.15 -0.55 8.42 8.10 2x5sA1 LYS 247 HA -0.01 0.25 0.75 -0.75 4.32 4.55 2x5sA1 LYS 247 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 2x5sA1 LYS 247 HB3 -0.02 0.00 0.21 -0.04 1.79 1.94 2x5sA1 LYS 247 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2x5sA1 LYS 247 HG3 -0.02 0.11 -0.05 -0.04 1.46 1.46 2x5sA1 LYS 247 HD2 -0.02 0.05 0.03 -0.04 1.69 1.70 2x5sA1 LYS 247 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 2x5sA1 LYS 247 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2x5sA1 LYS 247 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 2x5sA1 LYS 248 H -0.02 0.05 -0.30 -0.55 8.42 7.59 2x5sA1 LYS 248 HA -0.03 0.28 0.78 -0.75 4.32 4.60 2x5sA1 LYS 248 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.84 2x5sA1 LYS 248 HB3 0.01 -0.00 0.24 -0.04 1.79 2.00 2x5sA1 LYS 248 HG2 -0.01 0.21 -0.17 -0.04 1.46 1.45 2x5sA1 LYS 248 HG3 -0.02 -0.07 -0.16 -0.04 1.46 1.17 2x5sA1 LYS 248 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 2x5sA1 LYS 248 HD3 0.02 -0.11 0.04 -0.04 1.68 1.59 2x5sA1 LYS 248 HE2 0.03 0.06 -0.01 -0.04 2.99 3.02 2x5sA1 LYS 248 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2x5sA1 VAL 249 H -0.02 0.24 -0.10 -0.55 8.24 7.81 2x5sA1 VAL 249 HA -0.02 0.28 0.84 -0.75 4.13 4.47 2x5sA1 VAL 249 HB 0.06 0.03 0.13 -0.04 2.12 2.29 2x5sA1 VAL 249 HG13 0.19 -0.01 -0.17 -0.04 0.97 0.93 2x5sA1 VAL 249 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.91 2x5sA1 ARG 250 H -0.31 0.67 0.34 -0.55 8.46 8.60 2x5sA1 ARG 250 HA -0.26 0.13 1.01 -0.75 4.34 4.46 2x5sA1 ARG 250 HB2 -1.90 -0.02 -0.05 -0.04 1.90 -0.11 2x5sA1 ARG 250 HB3 -0.81 0.01 -0.00 -0.04 1.80 0.95 2x5sA1 ARG 250 HG2 -0.49 -0.02 -0.16 -0.04 1.67 0.96 2x5sA1 ARG 250 HG3 -0.33 -0.06 -0.16 -0.04 1.67 1.07 2x5sA1 ARG 250 HD2 -0.24 -0.13 -0.40 -0.04 3.22 2.41 2x5sA1 ARG 250 HD3 -0.55 0.04 -0.13 -0.04 3.22 2.54 2x5sA1 VAL 251 H -0.16 0.87 0.30 -0.55 8.24 8.70 2x5sA1 VAL 251 HA -0.10 0.17 0.95 -0.75 4.13 4.41 2x5sA1 VAL 251 HB -0.07 0.00 -0.27 -0.04 2.12 1.74 2x5sA1 VAL 251 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.65 2x5sA1 VAL 251 HG23 -0.09 -0.02 -0.24 -0.04 0.95 0.56 2x5sA1 VAL 252 H -0.13 0.52 0.33 -0.55 8.24 8.41 2x5sA1 VAL 252 HA 0.03 0.37 1.11 -0.75 4.13 4.89 2x5sA1 VAL 252 HB -0.22 -0.07 0.11 -0.04 2.12 1.89 2x5sA1 VAL 252 HG13 0.03 0.08 -0.05 -0.04 0.97 0.99 2x5sA1 VAL 252 HG23 0.11 -0.01 -0.12 -0.04 0.95 0.90 2x5sA1 LYS 253 H 0.01 0.47 0.23 -0.55 8.42 8.58 2x5sA1 LYS 253 HA -0.09 0.05 0.60 -0.75 4.32 4.13 2x5sA1 LYS 253 HB2 -0.03 -0.00 0.15 -0.04 1.87 1.95 2x5sA1 LYS 253 HB3 -0.08 0.02 0.05 -0.04 1.79 1.74 2x5sA1 LYS 253 HG2 -0.11 -0.01 -0.06 -0.04 1.46 1.24 2x5sA1 LYS 253 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2x5sA1 LYS 253 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 2x5sA1 LYS 253 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.59 2x5sA1 LYS 253 HE2 -0.28 0.04 -0.07 -0.04 2.99 2.63 2x5sA1 LYS 253 HE3 0.03 -0.09 -0.03 -0.04 2.99 2.86 2x5sA1 ALA 254 H -0.16 0.63 0.39 -0.55 8.40 8.72 2x5sA1 ALA 254 HA -0.14 0.05 0.55 -0.75 4.34 4.05 2x5sA1 ALA 254 HB3 -0.67 -0.03 0.00 -0.04 1.41 0.67 2x5sA1 ASP 255 H -0.18 0.14 0.16 -0.55 8.40 7.97 2x5sA1 ASP 255 HA -0.10 0.17 0.46 -0.75 4.63 4.41 2x5sA1 ASP 255 HB2 0.02 0.04 0.10 -0.04 2.71 2.84 2x5sA1 ASP 255 HB3 0.09 -0.01 0.11 -0.04 2.70 2.85 2x5sA1 PHE 256 H -0.87 0.22 -0.28 -0.55 8.34 6.86 2x5sA1 PHE 256 HA 0.05 0.11 0.82 -0.75 4.62 4.84 2x5sA1 PHE 256 HB2 0.07 0.05 -0.01 -0.04 3.15 3.22 2x5sA1 PHE 256 HB3 0.07 -0.06 -0.29 -0.04 3.06 2.73 2x5sA1 PHE 256 HD2 0.09 0.21 -0.42 -0.04 7.28 7.11 2x5sA1 PHE 256 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.23 2x5sA1 PHE 256 HZ -0.13 0.01 -0.09 -0.04 7.32 7.07 2x5sA1 GLU 257 H 0.20 0.05 0.15 -0.55 8.60 8.45 2x5sA1 GLU 257 HA 0.16 0.14 0.64 -0.75 4.29 4.48 2x5sA1 GLU 257 HB2 0.08 -0.03 0.01 -0.04 2.09 2.12 2x5sA1 GLU 257 HB3 0.09 0.04 0.12 -0.04 1.99 2.20 2x5sA1 GLU 257 HG2 0.08 -0.09 0.11 -0.04 2.34 2.41 2x5sA1 GLU 257 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 2x5sA1 TRP 258 H 0.27 0.28 0.24 -0.55 7.97 8.21 2x5sA1 TRP 258 HA 0.04 0.28 0.88 -0.75 4.62 5.07 2x5sA1 TRP 258 HB2 0.34 0.09 -0.33 -0.04 3.23 3.30 2x5sA1 TRP 258 HB3 0.11 -0.03 -0.10 -0.04 3.23 3.17 2x5sA1 TRP 258 HD1 0.08 0.02 -0.09 -0.04 7.22 7.19 2x5sA1 TRP 258 HE1 0.29 0.10 -0.04 -0.04 10.20 10.51 2x5sA1 TRP 258 HE3 -0.01 0.01 -0.21 -0.04 7.59 7.34 2x5sA1 TRP 258 HZ2 -0.45 0.10 -0.05 -0.04 7.44 7.00 2x5sA1 TRP 258 HZ3 -1.11 -0.01 -0.08 -0.04 7.13 5.89 2x5sA1 TRP 258 HH2 -1.24 0.00 -0.04 -0.04 7.19 5.87 2x5sA1 SER 259 H -0.93 0.39 0.28 -0.55 8.46 7.66 2x5sA1 SER 259 HA -1.16 0.08 0.55 -0.75 4.49 3.21 2x5sA1 SER 259 HB2 -0.30 0.14 0.06 -0.04 3.95 3.81 2x5sA1 SER 259 HB3 -0.38 0.08 -0.01 -0.04 3.93 3.58 2x5sA1 ASP 260 H -0.99 0.12 0.15 -0.55 8.40 7.13 2x5sA1 ASP 260 HA -1.26 0.19 0.60 -0.75 4.63 3.41 2x5sA1 ASP 260 HB2 -0.48 0.08 0.09 -0.04 2.71 2.36 2x5sA1 ASP 260 HB3 -0.75 -0.00 0.08 -0.04 2.70 1.99 2x5sA1 LEU 261 H -0.33 -0.01 -0.12 -0.55 8.37 7.37 2x5sA1 LEU 261 HA -0.03 -0.06 0.22 -0.75 4.35 3.72 2x5sA1 LEU 261 HB2 -0.08 0.41 -0.23 -0.04 1.64 1.71 2x5sA1 LEU 261 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.53 2x5sA1 LEU 261 HG -0.17 -0.03 -0.38 -0.04 1.64 1.02 2x5sA1 LEU 261 HD13 -0.01 0.02 -0.30 -0.04 0.93 0.59 2x5sA1 LEU 261 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 2x5sA1 GLY 262 H -0.08 -0.06 -0.12 -0.55 8.43 7.63 2x5sA1 GLY 262 HA2 0.01 0.18 0.31 -0.51 4.01 4.00 2x5sA1 GLY 262 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.67 2x5sA1 ASN 263 H -0.07 0.03 -0.08 -0.55 8.53 7.86 2x5sA1 ASN 263 HA -0.99 0.25 0.38 -0.75 4.76 3.64 2x5sA1 ASN 263 HB2 -0.25 0.10 0.09 -0.04 2.88 2.78 2x5sA1 ASN 263 HB3 -0.20 0.20 -0.30 -0.04 2.79 2.45 2x5sA1 ASN 263 HD21 -0.07 0.04 -0.12 -0.04 7.03 6.83 2x5sA1 ASN 263 HD22 -0.08 0.11 -0.24 -0.04 7.74 7.49 2x5sA1 TRP 264 H -0.21 0.34 0.13 -0.55 7.97 7.68 2x5sA1 TRP 264 HA 0.02 0.11 0.22 -0.75 4.62 4.22 2x5sA1 TRP 264 HB2 -0.05 -0.00 0.13 -0.04 3.23 3.27 2x5sA1 TRP 264 HB3 0.06 0.00 -0.02 -0.04 3.23 3.23 2x5sA1 TRP 264 HD1 -0.02 0.01 0.09 -0.04 7.22 7.26 2x5sA1 TRP 264 HE1 0.10 0.49 -0.25 -0.04 10.20 10.50 2x5sA1 TRP 264 HE3 0.26 -0.12 0.01 -0.04 7.59 7.71 2x5sA1 TRP 264 HZ2 0.11 0.01 -0.18 -0.04 7.44 7.34 2x5sA1 TRP 264 HZ3 0.18 0.03 -0.04 -0.04 7.13 7.25 2x5sA1 TRP 264 HH2 0.09 0.03 -0.05 -0.04 7.19 7.21 2x5sA1 SER 265 H 0.05 0.10 -0.21 -0.55 8.46 7.85 2x5sA1 SER 265 HA -0.08 0.11 0.43 -0.75 4.49 4.19 2x5sA1 SER 265 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 2x5sA1 SER 265 HB3 -0.05 -0.02 -0.06 -0.04 3.93 3.76 2x5sA1 SER 266 H -0.05 0.17 -0.31 -0.55 8.46 7.73 2x5sA1 SER 266 HA -0.08 0.07 0.36 -0.75 4.49 4.08 2x5sA1 SER 266 HB2 0.03 0.21 0.00 -0.04 3.95 4.14 2x5sA1 SER 266 HB3 -0.09 -0.06 0.08 -0.04 3.93 3.83 2x5sA1 VAL 267 H 0.06 0.24 -0.42 -0.55 8.24 7.57 2x5sA1 VAL 267 HA 0.17 0.08 0.40 -0.75 4.13 4.03 2x5sA1 VAL 267 HB 0.32 0.13 0.09 -0.04 2.12 2.62 2x5sA1 VAL 267 HG13 0.28 0.01 -0.08 -0.04 0.97 1.14 2x5sA1 VAL 267 HG23 0.21 0.01 -0.08 -0.04 0.95 1.04 2x5sA1 ARG 268 H -0.43 0.37 -0.09 -0.55 8.46 7.76 2x5sA1 ARG 268 HA -0.79 0.13 0.38 -0.75 4.34 3.30 2x5sA1 ARG 268 HB2 -1.04 -0.01 0.05 -0.04 1.90 0.86 2x5sA1 ARG 268 HB3 -0.39 0.09 0.12 -0.04 1.80 1.58 2x5sA1 ARG 268 HG2 -0.36 0.11 -0.30 -0.04 1.67 1.08 2x5sA1 ARG 268 HG3 -0.24 -0.05 -0.16 -0.04 1.67 1.17 2x5sA1 ARG 268 HD2 -0.50 0.05 -0.72 -0.04 3.22 2.01 2x5sA1 ARG 268 HD3 -1.57 -0.09 -0.23 -0.04 3.22 1.29 2x5sA1 GLU 269 H -0.19 0.60 -0.17 -0.55 8.60 8.29 2x5sA1 GLU 269 HA -0.15 -0.02 0.27 -0.75 4.29 3.64 2x5sA1 GLU 269 HB2 -0.09 -0.06 0.05 -0.04 2.09 1.95 2x5sA1 GLU 269 HB3 -0.09 0.10 0.11 -0.04 1.99 2.07 2x5sA1 GLU 269 HG2 -0.03 -0.08 -0.02 -0.04 2.34 2.17 2x5sA1 GLU 269 HG3 -0.04 0.05 -0.16 -0.04 2.34 2.15 2x5sA1 ILE 270 H -0.05 0.25 -0.53 -0.55 8.25 7.37 2x5sA1 ILE 270 HA -0.05 0.07 0.58 -0.75 4.18 4.02 2x5sA1 ILE 270 HB 0.11 0.09 0.12 -0.04 1.89 2.18 2x5sA1 ILE 270 HG12 -0.14 -0.02 -0.05 -0.04 1.49 1.24 2x5sA1 ILE 270 HG13 -0.07 -0.00 -0.05 -0.04 1.21 1.04 2x5sA1 ILE 270 HG23 -0.21 -0.02 -0.13 -0.04 0.93 0.53 2x5sA1 ILE 270 HD13 -0.18 -0.04 -0.09 -0.04 0.88 0.54 2x5sA1 GLU 271 H 0.03 0.47 0.09 -0.55 8.60 8.65 2x5sA1 GLU 271 HA 0.10 0.09 0.69 -0.75 4.29 4.42 2x5sA1 GLU 271 HB2 0.31 0.04 0.08 -0.04 2.09 2.47 2x5sA1 GLU 271 HB3 0.23 -0.05 0.06 -0.04 1.99 2.18 2x5sA1 GLU 271 HG2 0.28 -0.03 -0.05 -0.04 2.34 2.50 2x5sA1 GLU 271 HG3 0.31 0.10 0.04 -0.04 2.34 2.74 2x5sA1 GLY 272 H -0.05 0.73 0.03 -0.55 8.43 8.60 2x5sA1 GLY 272 HA2 -0.09 -0.08 0.32 -0.51 4.01 3.65 2x5sA1 GLY 272 HA3 0.05 0.16 0.79 -0.51 4.01 4.50 2x5sA1 TYR 273 H -0.02 0.02 0.10 -0.55 8.29 7.83 2x5sA1 TYR 273 HA 0.23 0.05 0.49 -0.75 4.56 4.58 2x5sA1 TYR 273 HB2 0.07 -0.00 0.07 -0.04 3.06 3.15 2x5sA1 TYR 273 HB3 0.08 -0.02 0.15 -0.04 2.98 3.15 2x5sA1 TYR 273 HD2 0.08 0.05 -0.22 -0.04 7.15 7.02 2x5sA1 TYR 273 HE2 0.04 0.03 -0.06 -0.04 6.85 6.82 2x5sA1 THR 274 H 0.23 0.61 0.36 -0.55 8.28 8.94 2x5sA1 THR 274 HA 0.09 0.24 0.65 -0.75 4.39 4.62 2x5sA1 THR 274 HB 0.01 -0.04 0.02 -0.04 4.32 4.27 2x5sA1 THR 274 HG23 -0.05 0.09 -0.01 -0.04 1.22 1.21 2x5sA1 GLU 275 H 0.03 0.17 0.17 -0.55 8.60 8.42 2x5sA1 GLU 275 HA 0.03 0.02 0.55 -0.75 4.29 4.14 2x5sA1 GLU 275 HB2 0.02 0.08 0.04 -0.04 2.09 2.19 2x5sA1 GLU 275 HB3 0.03 0.03 0.11 -0.04 1.99 2.12 2x5sA1 GLU 275 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.22 2x5sA1 GLU 275 HG3 0.01 0.01 0.02 -0.04 2.34 2.35 2x5sA1 GLU 276 H 0.01 0.08 0.22 -0.55 8.60 8.36 2x5sA1 GLU 276 HA -0.01 0.13 0.60 -0.75 4.29 4.26 2x5sA1 GLU 276 HB2 -0.00 -0.02 0.21 -0.04 2.09 2.23 2x5sA1 GLU 276 HB3 0.00 -0.04 0.20 -0.04 1.99 2.10 2x5sA1 GLU 276 HG2 -0.00 0.00 -0.11 -0.04 2.34 2.18 2x5sA1 GLU 276 HG3 -0.01 0.25 0.32 -0.04 2.34 2.87 2x5sA1 SER 277 H -0.01 0.66 0.42 -0.55 8.46 8.99 2x5sA1 SER 277 HA -0.01 0.17 0.78 -0.75 4.49 4.69 2x5sA1 SER 277 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.02 2x5sA1 SER 277 HB3 -0.01 0.25 -0.20 -0.04 3.93 3.92 2x5sA1 ASP 278 H -0.01 0.18 0.14 -0.55 8.40 8.16 2x5sA1 ASP 278 HA -0.01 0.10 0.46 -0.75 4.63 4.42 2x5sA1 ASP 278 HB2 -0.01 -0.03 0.12 -0.04 2.71 2.75 2x5sA1 ASP 278 HB3 -0.01 0.05 -0.04 -0.04 2.70 2.65 2x5sA1 GLU 279 H -0.02 0.05 -0.22 -0.55 8.60 7.86 2x5sA1 GLU 279 HA -0.02 0.22 0.83 -0.75 4.29 4.57 2x5sA1 GLU 279 HB2 -0.04 0.02 -0.07 -0.04 2.09 1.97 2x5sA1 GLU 279 HB3 -0.03 0.03 -0.05 -0.04 1.99 1.89 2x5sA1 GLU 279 HG2 -0.03 -0.05 -0.10 -0.04 2.34 2.12 2x5sA1 GLU 279 HG3 -0.04 0.07 -0.17 -0.04 2.34 2.17 2x5sA1 VAL 280 H -0.02 0.17 -0.32 -0.55 8.24 7.52 2x5sA1 VAL 280 HA -0.03 0.35 0.96 -0.75 4.13 4.65 2x5sA1 VAL 280 HB -0.03 -0.01 0.19 -0.04 2.12 2.23 2x5sA1 VAL 280 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.65 2x5sA1 VAL 280 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 2x5sA1 ILE 281 H -0.02 0.60 0.23 -0.55 8.25 8.50 2x5sA1 ILE 281 HA -0.01 0.15 0.89 -0.75 4.18 4.45 2x5sA1 ILE 281 HB -0.01 -0.07 0.08 -0.04 1.89 1.84 2x5sA1 ILE 281 HG12 -0.01 -0.00 -0.10 -0.04 1.49 1.33 2x5sA1 ILE 281 HG13 -0.01 0.13 -0.20 -0.04 1.21 1.09 2x5sA1 ILE 281 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 2x5sA1 ILE 281 HD13 -0.02 -0.02 -0.34 -0.04 0.88 0.46 2x5sA1 LEU 282 H -0.01 0.22 0.15 -0.55 8.37 8.18 2x5sA1 LEU 282 HA -0.01 0.30 1.08 -0.75 4.35 4.97 2x5sA1 LEU 282 HB2 -0.01 -0.05 0.20 -0.04 1.64 1.75 2x5sA1 LEU 282 HB3 -0.01 0.13 0.06 -0.04 1.64 1.78 2x5sA1 LEU 282 HG -0.01 -0.03 -0.21 -0.04 1.64 1.35 2x5sA1 LEU 282 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 2x5sA1 LEU 282 HD23 -0.02 0.05 -0.40 -0.04 0.89 0.48 2x5sA1 VAL 283 H -0.01 0.48 0.17 -0.55 8.24 8.32 2x5sA1 VAL 283 HA -0.01 0.15 0.96 -0.75 4.13 4.47 2x5sA1 VAL 283 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 2x5sA1 VAL 283 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 2x5sA1 VAL 283 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.78 2x5sA1 ASP 284 H -0.01 0.21 0.10 -0.55 8.40 8.15 2x5sA1 ASP 284 HA -0.01 0.05 0.29 -0.75 4.63 4.20 2x5sA1 ASP 284 HB2 -0.01 0.02 -0.10 -0.04 2.71 2.57 2x5sA1 ASP 284 HB3 -0.01 0.04 0.19 -0.04 2.70 2.87 2x5sA1 SER 285 H -0.02 0.19 -0.29 -0.55 8.46 7.80 2x5sA1 SER 285 HA -0.02 0.10 0.65 -0.75 4.49 4.46 2x5sA1 SER 285 HB2 -0.02 -0.09 -0.06 -0.04 3.95 3.74 2x5sA1 SER 285 HB3 -0.02 0.15 -0.04 -0.04 3.93 3.98 2x5sA1 ASP 286 H -0.05 0.19 0.06 -0.55 8.40 8.06 2x5sA1 ASP 286 HA -0.07 0.19 0.86 -0.75 4.63 4.85 2x5sA1 ASP 286 HB2 -0.07 -0.00 0.00 -0.04 2.71 2.59 2x5sA1 ASP 286 HB3 -0.10 0.02 0.05 -0.04 2.70 2.63 2x5sA1 ARG 287 H -0.23 0.20 0.17 -0.55 8.46 8.06 2x5sA1 ARG 287 HA -1.12 0.08 0.40 -0.75 4.34 2.94 2x5sA1 ARG 287 HB2 -0.30 -0.00 -0.03 -0.04 1.90 1.52 2x5sA1 ARG 287 HB3 -0.94 0.03 0.20 -0.04 1.80 1.04 2x5sA1 ARG 287 HG2 -0.68 0.06 0.06 -0.04 1.67 1.07 2x5sA1 ARG 287 HG3 -0.28 -0.06 -0.10 -0.04 1.67 1.19 2x5sA1 ARG 287 HD2 -0.13 0.02 0.02 -0.04 3.22 3.08 2x5sA1 ARG 287 HD3 -0.10 0.05 -0.01 -0.04 3.22 3.12 2x5sA1 VAL 288 H -0.03 0.16 0.03 -0.55 8.24 7.86 2x5sA1 VAL 288 HA 0.11 0.21 0.98 -0.75 4.13 4.67 2x5sA1 VAL 288 HB 0.04 0.07 -0.10 -0.04 2.12 2.09 2x5sA1 VAL 288 HG13 -0.01 -0.04 -0.28 -0.04 0.97 0.60 2x5sA1 VAL 288 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 2x5sA1 PHE 289 H 0.23 0.69 0.34 -0.55 8.34 9.04 2x5sA1 PHE 289 HA 0.08 0.12 0.94 -0.75 4.62 5.00 2x5sA1 PHE 289 HB2 0.11 -0.02 -0.09 -0.04 3.15 3.11 2x5sA1 PHE 289 HB3 0.04 -0.06 0.15 -0.04 3.06 3.15 2x5sA1 PHE 289 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.22 2x5sA1 PHE 289 HE2 0.02 0.06 -0.10 -0.04 7.38 7.33 2x5sA1 PHE 289 HZ 0.10 0.03 -0.16 -0.04 7.32 7.25 2x5sA1 VAL 290 H -0.34 0.22 0.07 -0.55 8.24 7.64 2x5sA1 VAL 290 HA -0.27 0.44 1.16 -0.75 4.13 4.71 2x5sA1 VAL 290 HB -0.12 -0.01 0.02 -0.04 2.12 1.96 2x5sA1 VAL 290 HG13 -0.11 -0.00 -0.25 -0.04 0.97 0.57 2x5sA1 VAL 290 HG23 -0.06 -0.02 -0.34 -0.04 0.95 0.50 2x5sA1 LYS 291 H -0.37 0.49 0.30 -0.55 8.42 8.29 2x5sA1 LYS 291 HA -0.24 0.13 0.93 -0.75 4.32 4.39 2x5sA1 LYS 291 HB2 -0.34 -0.11 0.30 -0.04 1.87 1.68 2x5sA1 LYS 291 HB3 -0.17 0.14 0.11 -0.04 1.79 1.82 2x5sA1 LYS 291 HG2 -0.59 -0.07 -0.10 -0.04 1.46 0.65 2x5sA1 LYS 291 HG3 -0.21 -0.01 0.00 -0.04 1.46 1.20 2x5sA1 LYS 291 HD2 -0.10 0.04 0.03 -0.04 1.69 1.62 2x5sA1 LYS 291 HD3 -0.26 0.06 0.04 -0.04 1.68 1.49 2x5sA1 LYS 291 HE2 -0.07 0.03 -0.04 -0.04 2.99 2.88 2x5sA1 LYS 291 HE3 -0.29 -0.06 -0.11 -0.04 2.99 2.49 2x5sA1 THR 292 H -0.11 0.13 0.03 -0.55 8.28 7.78 2x5sA1 THR 292 HA -0.06 0.05 0.48 -0.75 4.39 4.11 2x5sA1 THR 292 HB -0.04 0.05 0.06 -0.04 4.32 4.35 2x5sA1 THR 292 HG23 -0.07 -0.00 -0.07 -0.04 1.22 1.04 2x5sA1 HIS 293 H 0.03 0.02 0.08 -0.55 8.41 7.99 2x5sA1 HIS 293 HA -0.05 0.22 0.82 -0.75 4.63 4.86 2x5sA1 HIS 293 HB2 -0.07 0.48 -0.09 -0.04 3.26 3.55 2x5sA1 HIS 293 HB3 -0.06 -0.18 0.06 -0.04 3.20 2.98 2x5sA1 HIS 293 HD2 -0.04 0.05 0.07 -0.04 6.97 7.00 2x5sA1 HIS 293 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 2x5sA1 ASN 294 H 0.09 0.09 0.14 -0.55 8.53 8.31 2x5sA1 ASN 294 HA -0.17 0.26 0.93 -0.75 4.76 5.02 2x5sA1 ASN 294 HB2 0.08 -0.02 0.04 -0.04 2.88 2.95 2x5sA1 ASN 294 HB3 -0.04 0.01 0.10 -0.04 2.79 2.82 2x5sA1 ASN 294 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 2x5sA1 ASN 294 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.70 2x5sA1 LYS 295 H -0.01 0.04 0.07 -0.55 8.42 7.97 2x5sA1 LYS 295 HA -0.02 0.20 0.82 -0.75 4.32 4.57 2x5sA1 LYS 295 HB2 -0.01 0.09 0.09 -0.04 1.87 2.00 2x5sA1 LYS 295 HB3 -0.00 0.04 -0.18 -0.04 1.79 1.60 2x5sA1 LYS 295 HG2 0.02 -0.21 -0.02 -0.04 1.46 1.20 2x5sA1 LYS 295 HG3 -0.00 0.14 -0.13 -0.04 1.46 1.42 2x5sA1 LYS 295 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.66 2x5sA1 LYS 295 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2x5sA1 LYS 295 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.84 2x5sA1 LYS 295 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 2x5sA1 PRO 296 HA -0.03 0.16 0.60 -0.51 4.44 4.67 2x5sA1 PRO 296 HB2 -0.02 -0.02 -0.10 -0.04 2.28 2.10 2x5sA1 PRO 296 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 2x5sA1 PRO 296 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 2x5sA1 PRO 296 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 2x5sA1 PRO 296 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 2x5sA1 PRO 296 HD3 -0.02 0.15 0.21 -0.04 3.65 3.95 2x5sA1 ILE 297 H -0.03 0.65 0.22 -0.55 8.25 8.54 2x5sA1 ILE 297 HA -0.02 0.13 0.83 -0.75 4.18 4.36 2x5sA1 ILE 297 HB -0.05 0.02 0.13 -0.04 1.89 1.95 2x5sA1 ILE 297 HG12 -0.03 0.05 -0.09 -0.04 1.49 1.37 2x5sA1 ILE 297 HG13 -0.04 0.10 -0.38 -0.04 1.21 0.86 2x5sA1 ILE 297 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 2x5sA1 ILE 297 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.59 2x5sA1 ALA 298 H -0.02 0.21 0.08 -0.55 8.40 8.13 2x5sA1 ALA 298 HA -0.02 0.25 1.00 -0.75 4.34 4.82 2x5sA1 ALA 298 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.34 2x5sA1 VAL 299 H -0.02 0.66 0.26 -0.55 8.24 8.59 2x5sA1 VAL 299 HA -0.02 0.15 0.83 -0.75 4.13 4.34 2x5sA1 VAL 299 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 2x5sA1 VAL 299 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2x5sA1 VAL 299 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.63 2x5sA1 VAL 300 H -0.01 0.25 0.06 -0.55 8.24 7.99 2x5sA1 VAL 300 HA -0.01 0.32 0.93 -0.75 4.13 4.61 2x5sA1 VAL 300 HB -0.01 0.02 0.08 -0.04 2.12 2.16 2x5sA1 VAL 300 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2x5sA1 VAL 300 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.67 2x5sA1 GLY 301 H -0.01 0.62 0.20 -0.55 8.43 8.69 2x5sA1 GLY 301 HA2 -0.01 0.10 0.40 -0.51 4.01 3.99 2x5sA1 GLY 301 HA3 -0.01 -0.00 0.39 -0.51 4.01 3.88 2x5sA1 LEU 302 H -0.01 0.18 -0.17 -0.55 8.37 7.83 2x5sA1 LEU 302 HA -0.01 0.16 0.95 -0.75 4.35 4.69 2x5sA1 LEU 302 HB2 -0.01 -0.08 -0.18 -0.04 1.64 1.33 2x5sA1 LEU 302 HB3 -0.01 -0.01 -0.19 -0.04 1.64 1.38 2x5sA1 LEU 302 HG -0.01 0.14 -0.42 -0.04 1.64 1.31 2x5sA1 LEU 302 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2x5sA1 LEU 302 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2x5sA1 SER 303 H -0.01 0.25 0.18 -0.55 8.46 8.34 2x5sA1 SER 303 HA -0.03 0.30 0.95 -0.75 4.49 4.95 2x5sA1 SER 303 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 2x5sA1 SER 303 HB3 -0.05 0.04 0.04 -0.04 3.93 3.92 2x5sA1 ASP 304 H -0.05 0.49 0.24 -0.55 8.40 8.53 2x5sA1 ASP 304 HA 0.05 0.28 0.52 -0.75 4.63 4.72 2x5sA1 ASP 304 HB2 0.04 0.14 0.26 -0.04 2.71 3.11 2x5sA1 ASP 304 HB3 0.07 -0.14 0.30 -0.04 2.70 2.88 2x5sA1 VAL 305 H 0.05 0.18 -0.02 -0.55 8.24 7.91 2x5sA1 VAL 305 HA 0.07 0.16 1.10 -0.75 4.13 4.70 2x5sA1 VAL 305 HB 0.02 0.05 -0.23 -0.04 2.12 1.92 2x5sA1 VAL 305 HG13 0.01 0.01 -0.30 -0.04 0.97 0.66 2x5sA1 VAL 305 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.62 2x5sA1 ILE 306 H 0.07 0.75 0.27 -0.55 8.25 8.79 2x5sA1 ILE 306 HA 0.15 0.22 0.90 -0.75 4.18 4.69 2x5sA1 ILE 306 HB 0.07 0.01 0.12 -0.04 1.89 2.04 2x5sA1 ILE 306 HG12 0.20 0.04 -0.10 -0.04 1.49 1.59 2x5sA1 ILE 306 HG13 0.13 -0.06 -0.21 -0.04 1.21 1.03 2x5sA1 ILE 306 HG23 0.00 0.00 -0.17 -0.04 0.93 0.72 2x5sA1 ILE 306 HD13 0.14 -0.02 -0.13 -0.04 0.88 0.83 2x5sA1 VAL 307 H -0.07 0.80 0.34 -0.55 8.24 8.76 2x5sA1 VAL 307 HA -0.07 0.37 1.04 -0.75 4.13 4.72 2x5sA1 VAL 307 HB -0.10 -0.07 0.09 -0.04 2.12 2.00 2x5sA1 VAL 307 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.73 2x5sA1 VAL 307 HG23 -0.03 -0.02 -0.25 -0.04 0.95 0.61 2x5sA1 ILE 308 H -0.18 0.59 0.30 -0.55 8.25 8.41 2x5sA1 ILE 308 HA -0.33 0.13 1.00 -0.75 4.18 4.23 2x5sA1 ILE 308 HB -0.37 -0.04 0.11 -0.04 1.89 1.55 2x5sA1 ILE 308 HG12 -0.60 -0.07 -0.25 -0.04 1.49 0.53 2x5sA1 ILE 308 HG13 -1.63 0.05 -0.08 -0.04 1.21 -0.49 2x5sA1 ILE 308 HG23 -0.41 0.01 -0.15 -0.04 0.93 0.34 2x5sA1 ILE 308 HD13 -0.94 0.02 -0.10 -0.04 0.88 -0.19 2x5sA1 ASP 309 H -0.17 0.69 0.22 -0.55 8.40 8.60 2x5sA1 ASP 309 HA -0.15 0.19 1.06 -0.75 4.63 4.97 2x5sA1 ASP 309 HB2 -0.08 -0.04 -0.07 -0.04 2.71 2.47 2x5sA1 ASP 309 HB3 -0.05 -0.01 0.14 -0.04 2.70 2.73 2x5sA1 THR 310 H -0.24 0.83 0.33 -0.55 8.28 8.65 2x5sA1 THR 310 HA -0.38 0.17 0.71 -0.75 4.39 4.13 2x5sA1 THR 310 HB -0.18 0.03 0.09 -0.04 4.32 4.21 2x5sA1 THR 310 HG23 -0.13 0.02 -0.40 -0.04 1.22 0.66 2x5sA1 PRO 311 HA -0.21 0.05 0.42 -0.51 4.44 4.20 2x5sA1 PRO 311 HB2 -0.09 0.05 0.02 -0.04 2.28 2.21 2x5sA1 PRO 311 HB3 -0.08 0.02 0.09 -0.04 2.02 2.01 2x5sA1 PRO 311 HG2 -0.08 0.06 0.09 -0.04 2.03 2.05 2x5sA1 PRO 311 HG3 -0.21 0.03 0.09 -0.04 2.03 1.90 2x5sA1 PRO 311 HD2 -0.22 0.14 0.20 -0.04 3.68 3.76 2x5sA1 PRO 311 HD3 -0.75 0.13 0.19 -0.04 3.65 3.19 2x5sA1 ASN 312 H -0.18 0.11 -0.31 -0.55 8.53 7.60 2x5sA1 ASN 312 HA -0.02 0.05 0.41 -0.75 4.76 4.45 2x5sA1 ASN 312 HB2 -0.27 0.26 0.06 -0.04 2.88 2.89 2x5sA1 ASN 312 HB3 -0.14 -0.05 -0.01 -0.04 2.79 2.55 2x5sA1 ASN 312 HD21 0.04 -0.12 -0.11 -0.04 7.03 6.80 2x5sA1 ASN 312 HD22 -0.02 0.18 -0.30 -0.04 7.74 7.56 2x5sA1 GLY 313 H -0.27 0.42 -0.24 -0.55 8.43 7.80 2x5sA1 GLY 313 HA2 -0.03 0.03 0.31 -0.51 4.01 3.81 2x5sA1 GLY 313 HA3 -0.23 0.09 0.45 -0.51 4.01 3.81 2x5sA1 ILE 314 H 0.09 0.24 0.19 -0.55 8.25 8.22 2x5sA1 ILE 314 HA -0.13 0.38 1.11 -0.75 4.18 4.79 2x5sA1 ILE 314 HB 0.04 -0.03 0.10 -0.04 1.89 1.96 2x5sA1 ILE 314 HG12 -0.04 -0.01 -0.03 -0.04 1.49 1.37 2x5sA1 ILE 314 HG13 -0.06 0.01 -0.26 -0.04 1.21 0.86 2x5sA1 ILE 314 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 2x5sA1 ILE 314 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 2x5sA1 LEU 315 H -0.06 0.60 0.29 -0.55 8.37 8.66 2x5sA1 LEU 315 HA 0.28 0.14 0.80 -0.75 4.35 4.81 2x5sA1 LEU 315 HB2 0.41 0.07 -0.09 -0.04 1.64 1.99 2x5sA1 LEU 315 HB3 -0.03 -0.07 0.17 -0.04 1.64 1.67 2x5sA1 LEU 315 HG 0.08 -0.05 -0.36 -0.04 1.64 1.27 2x5sA1 LEU 315 HD13 0.26 -0.00 -0.06 -0.04 0.93 1.08 2x5sA1 LEU 315 HD23 0.21 0.04 -0.04 -0.04 0.89 1.07 2x5sA1 ILE 316 H 0.07 0.25 0.09 -0.55 8.25 8.11 2x5sA1 ILE 316 HA -0.00 0.26 0.87 -0.75 4.18 4.55 2x5sA1 ILE 316 HB 0.01 -0.01 0.15 -0.04 1.89 2.00 2x5sA1 ILE 316 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 2x5sA1 ILE 316 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.20 2x5sA1 ILE 316 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 2x5sA1 ILE 316 HD13 0.02 -0.03 -0.23 -0.04 0.88 0.60 2x5sA1 CYS 317 H 0.02 0.71 0.19 -0.55 8.50 8.87 2x5sA1 CYS 317 HA 0.02 0.15 0.97 -0.75 4.58 4.97 2x5sA1 CYS 317 HB2 0.09 0.05 -0.29 -0.04 2.97 2.78 2x5sA1 CYS 317 HB3 0.08 -0.04 -0.00 -0.04 2.97 2.97 2x5sA1 LYS 318 H -0.03 0.17 0.11 -0.55 8.42 8.11 2x5sA1 LYS 318 HA 0.05 0.20 0.67 -0.75 4.32 4.49 2x5sA1 LYS 318 HB2 -0.08 0.07 0.16 -0.04 1.87 1.98 2x5sA1 LYS 318 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 2x5sA1 LYS 318 HG2 0.09 0.02 0.04 -0.04 1.46 1.58 2x5sA1 LYS 318 HG3 0.18 -0.18 0.00 -0.04 1.46 1.42 2x5sA1 LYS 318 HD2 0.05 0.24 0.18 -0.04 1.69 2.12 2x5sA1 LYS 318 HD3 0.01 -0.00 0.06 -0.04 1.68 1.71 2x5sA1 LYS 318 HE2 0.04 -0.02 0.05 -0.04 2.99 3.03 2x5sA1 LYS 318 HE3 0.08 -0.10 0.07 -0.04 2.99 3.00 2x5sA1 GLU 319 H 0.10 0.85 0.43 -0.55 8.60 9.42 2x5sA1 GLU 319 HA 0.11 0.04 0.16 -0.75 4.29 3.83 2x5sA1 GLU 319 HB2 0.13 0.08 0.00 -0.04 2.09 2.26 2x5sA1 GLU 319 HB3 0.10 -0.01 0.16 -0.04 1.99 2.20 2x5sA1 GLU 319 HG2 0.06 -0.02 -0.18 -0.04 2.34 2.16 2x5sA1 GLU 319 HG3 0.07 -0.09 0.02 -0.04 2.34 2.29 2x5sA1 GLU 320 H 0.13 0.16 -0.11 -0.55 8.60 8.23 2x5sA1 GLU 320 HA 0.01 0.08 0.36 -0.75 4.29 3.99 2x5sA1 GLU 320 HB2 -0.06 0.01 0.15 -0.04 2.09 2.15 2x5sA1 GLU 320 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 2x5sA1 GLU 320 HG2 0.08 0.02 -0.12 -0.04 2.34 2.29 2x5sA1 GLU 320 HG3 -0.03 0.03 -0.00 -0.04 2.34 2.30 2x5sA1 TYR 321 H 0.28 0.53 -0.44 -0.55 8.29 8.11 2x5sA1 TYR 321 HA 0.01 0.13 0.74 -0.75 4.56 4.69 2x5sA1 TYR 321 HB2 0.02 0.15 0.05 -0.04 3.06 3.25 2x5sA1 TYR 321 HB3 0.01 -0.05 0.16 -0.04 2.98 3.07 2x5sA1 TYR 321 HD2 0.01 -0.05 -0.03 -0.04 7.15 7.04 2x5sA1 TYR 321 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 2x5sA1 ALA 322 H 0.09 0.46 -0.21 -0.55 8.40 8.19 2x5sA1 ALA 322 HA 0.12 0.09 0.34 -0.75 4.34 4.13 2x5sA1 ALA 322 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 2x5sA1 GLN 323 H -0.00 0.16 -0.29 -0.55 8.47 7.79 2x5sA1 GLN 323 HA -0.03 0.09 0.58 -0.75 4.36 4.25 2x5sA1 GLN 323 HB2 -0.02 0.03 0.04 -0.04 2.15 2.15 2x5sA1 GLN 323 HB3 -0.01 0.02 0.05 -0.04 2.02 2.03 2x5sA1 GLN 323 HG2 -0.05 -0.06 0.02 -0.04 2.40 2.27 2x5sA1 GLN 323 HG3 -0.04 0.06 0.02 -0.04 2.39 2.39 2x5sA1 GLN 323 HE21 -0.02 0.04 0.02 -0.04 6.97 6.96 2x5sA1 GLN 323 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 2x5sA1 LYS 324 H 0.06 0.53 -0.15 -0.55 8.42 8.31 2x5sA1 LYS 324 HA 0.03 0.01 0.37 -0.75 4.32 3.97 2x5sA1 LYS 324 HB2 0.13 0.14 0.10 -0.04 1.87 2.19 2x5sA1 LYS 324 HB3 0.08 -0.04 0.16 -0.04 1.79 1.95 2x5sA1 LYS 324 HG2 0.09 -0.02 0.15 -0.04 1.46 1.65 2x5sA1 LYS 324 HG3 0.26 0.00 0.09 -0.04 1.46 1.77 2x5sA1 LYS 324 HD2 0.05 0.01 0.04 -0.04 1.69 1.75 2x5sA1 LYS 324 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.53 2x5sA1 LYS 324 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2x5sA1 LYS 324 HE3 -0.07 -0.00 0.03 -0.04 2.99 2.91 2x5sA1 VAL 325 H 0.05 0.35 -0.51 -0.55 8.24 7.58 2x5sA1 VAL 325 HA 0.05 0.03 0.48 -0.75 4.13 3.93 2x5sA1 VAL 325 HB 0.06 0.03 0.12 -0.04 2.12 2.29 2x5sA1 VAL 325 HG13 0.26 0.06 0.01 -0.04 0.97 1.26 2x5sA1 VAL 325 HG23 0.21 0.01 0.08 -0.04 0.95 1.21 2x5sA1 ARG 326 H 0.01 0.44 -0.24 -0.55 8.46 8.12 2x5sA1 ARG 326 HA 0.02 0.02 0.44 -0.75 4.34 4.07 2x5sA1 ARG 326 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 2x5sA1 ARG 326 HB3 0.01 0.00 0.12 -0.04 1.80 1.89 2x5sA1 ARG 326 HG2 0.01 0.01 -0.20 -0.04 1.67 1.46 2x5sA1 ARG 326 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 2x5sA1 ARG 326 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 2x5sA1 ARG 326 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 2x5sA1 GLU 327 H -0.00 0.16 -0.11 -0.55 8.60 8.11 2x5sA1 GLU 327 HA -0.02 -0.00 0.39 -0.75 4.29 3.90 2x5sA1 GLU 327 HB2 -0.01 0.21 0.14 -0.04 2.09 2.39 2x5sA1 GLU 327 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.95 2x5sA1 GLU 327 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2x5sA1 GLU 327 HG3 0.01 -0.06 0.11 -0.04 2.34 2.36 2x5sA1 VAL 328 H -0.08 0.25 -0.34 -0.55 8.24 7.51 2x5sA1 VAL 328 HA -0.21 0.03 0.43 -0.75 4.13 3.62 2x5sA1 VAL 328 HB -0.28 0.19 0.17 -0.04 2.12 2.17 2x5sA1 VAL 328 HG13 -0.90 -0.00 -0.13 -0.04 0.97 -0.10 2x5sA1 VAL 328 HG23 -0.11 -0.00 0.04 -0.04 0.95 0.83 2x5sA1 VAL 329 H -0.16 0.45 -0.04 -0.55 8.24 7.94 2x5sA1 VAL 329 HA -0.30 0.01 0.33 -0.75 4.13 3.42 2x5sA1 VAL 329 HB 0.01 0.09 0.20 -0.04 2.12 2.38 2x5sA1 VAL 329 HG13 0.15 -0.01 -0.05 -0.04 0.97 1.02 2x5sA1 VAL 329 HG23 0.04 0.02 0.11 -0.04 0.95 1.09 2x5sA1 LYS 330 H -0.04 0.40 -0.14 -0.55 8.42 8.08 2x5sA1 LYS 330 HA 0.02 -0.02 0.42 -0.75 4.32 3.99 2x5sA1 LYS 330 HB2 -0.03 0.13 0.13 -0.04 1.87 2.06 2x5sA1 LYS 330 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 2x5sA1 LYS 330 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2x5sA1 LYS 330 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2x5sA1 LYS 330 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.58 2x5sA1 LYS 330 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.49 2x5sA1 LYS 330 HE2 -0.01 0.05 0.00 -0.04 2.99 3.00 2x5sA1 LYS 330 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2x5sA1 LYS 331 H -0.12 0.45 -0.21 -0.55 8.42 8.00 2x5sA1 LYS 331 HA -0.07 0.00 0.39 -0.75 4.32 3.88 2x5sA1 LYS 331 HB2 -0.17 0.12 0.17 -0.04 1.87 1.96 2x5sA1 LYS 331 HB3 -0.12 -0.06 0.07 -0.04 1.79 1.64 2x5sA1 LYS 331 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.33 2x5sA1 LYS 331 HG3 -0.08 0.19 0.09 -0.04 1.46 1.63 2x5sA1 LYS 331 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 2x5sA1 LYS 331 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 2x5sA1 LYS 331 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 2x5sA1 LYS 331 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2x5sA1 LEU 332 H -0.27 0.36 -0.29 -0.55 8.37 7.63 2x5sA1 LEU 332 HA -0.36 0.01 0.21 -0.75 4.35 3.46 2x5sA1 LEU 332 HB2 -0.60 0.07 0.05 -0.04 1.64 1.12 2x5sA1 LEU 332 HB3 -0.96 -0.01 0.05 -0.04 1.64 0.68 2x5sA1 LEU 332 HG -0.74 -0.03 -0.02 -0.04 1.64 0.82 2x5sA1 LEU 332 HD13 -0.31 -0.00 0.09 -0.04 0.93 0.67 2x5sA1 LEU 332 HD23 -0.73 -0.01 -0.05 -0.04 0.89 0.06 2x5sA1 PHE 333 H -0.09 0.28 -0.19 -0.55 8.34 7.79 2x5sA1 PHE 333 HA -0.00 0.21 0.74 -0.75 4.62 4.81 2x5sA1 PHE 333 HB2 0.01 0.02 0.06 -0.04 3.15 3.19 2x5sA1 PHE 333 HB3 0.01 -0.04 0.06 -0.04 3.06 3.06 2x5sA1 PHE 333 HD2 0.02 0.05 -0.01 -0.04 7.28 7.30 2x5sA1 PHE 333 HE2 0.09 -0.02 -0.01 -0.04 7.38 7.40 2x5sA1 PHE 333 HZ 0.16 0.00 -0.00 -0.04 7.32 7.44