============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 8 1.000 27.875 22.202 52.224 -99.200 -91.000 PHE 9 1.000 24.397 19.743 45.550 -99.200 -91.000 PHE 46 1.000 25.371 -9.315 25.836 -99.200 -91.000 TYR 62 0.840 47.760 -14.629 28.826 -99.200 -91.000 TYR 69 0.840 45.993 -0.381 41.362 -99.200 -91.000 PHE 75 1.000 47.374 -6.739 28.795 -99.200 -91.000 TRP 85 1.040 40.511 -6.419 14.022 -99.200 -91.000 TRP6 85 1.020 38.769 -4.870 14.352 -99.200 -91.000 TYR 90 0.840 37.662 -0.904 10.718 -99.200 -91.000 PHE 115 1.000 41.896 18.173 21.389 -99.200 -91.000 TYR 129 0.840 26.150 7.738 20.868 -99.200 -91.000 PHE 136 1.000 32.345 16.820 23.106 -99.200 -91.000 PHE 138 1.000 32.466 19.905 34.231 -99.200 -91.000 TYR 139 0.840 34.943 19.369 29.718 -99.200 -91.000 TYR 143 0.840 27.015 21.585 22.114 -99.200 -91.000 TYR 176 0.840 30.580 13.179 18.605 -99.200 -91.000 PHE 181 1.000 26.187 0.716 9.605 -99.200 -91.000 TYR 196 0.840 32.366 19.679 0.919 -99.200 -91.000 TYR 204 0.840 36.760 27.271 6.615 -99.200 -91.000 PHE 206 1.000 37.031 21.428 10.714 -99.200 -91.000 TYR 214 0.840 25.959 2.378 17.322 -99.200 -91.000 TYR 219 0.840 22.515 -5.100 10.983 -99.200 -91.000 TYR 238 0.840 37.936 4.499 14.323 -99.200 -91.000 PHE 242 1.000 37.372 -4.761 21.842 -99.200 -91.000 PHE 250 1.000 34.052 -8.711 29.666 -99.200 -91.000 TRP 254 1.040 39.515 1.343 19.319 -99.200 -91.000 TRP6 254 1.020 38.160 -0.571 19.623 -99.200 -91.000 PHE 279 1.000 38.893 -10.558 34.588 -99.200 -91.000 TRP 285 1.040 46.113 -9.509 23.641 -99.200 -91.000 TRP6 285 1.020 47.144 -11.139 25.015 -99.200 -91.000 TYR 287 0.840 35.270 -10.979 21.052 -99.200 -91.000 TYR 292 0.840 38.524 -17.068 20.810 -99.200 -91.000 HIS 296 0.900 29.598 -13.198 18.666 -99.200 -91.000 PHE 303 1.000 19.440 -11.841 17.859 -99.200 -91.000 TYR 304 0.840 21.759 -7.005 16.944 -99.200 -91.000 PHE 318 1.000 1.616 -3.376 10.067 -99.200 -91.000 TRP 325 1.040 10.639 4.011 6.926 -99.200 -91.000 TRP6 325 1.020 8.335 4.208 6.412 -99.200 -91.000 PHE 333 1.000 19.840 3.221 18.253 -99.200 -91.000 TRP 335 1.040 15.736 10.823 12.605 -99.200 -91.000 TRP6 335 1.020 15.915 11.204 14.927 -99.200 -91.000 TYR 358 0.840 7.401 7.752 20.204 -99.200 -91.000 PHE 364 1.000 18.036 10.637 20.520 -99.200 -91.000 TYR 365 0.840 17.095 17.279 16.119 -99.200 -91.000 HIS 367 0.900 21.863 25.150 18.813 -99.200 -91.000 PHE 378 1.000 17.381 -2.309 13.671 -99.200 -91.000 TYR 380 0.840 16.668 -5.348 25.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0mA1 MET 26 HA 0.01 0.00 0.18 -0.75 4.52 3.95 1x0mA1 MET 26 HB2 0.01 -0.02 -0.08 -0.04 2.15 2.02 1x0mA1 MET 26 HB3 0.01 0.03 0.04 -0.04 2.03 2.07 1x0mA1 MET 26 HG2 0.02 0.07 0.06 -0.04 2.63 2.74 1x0mA1 MET 26 HG3 0.03 -0.35 0.14 -0.04 2.56 2.34 1x0mA1 MET 26 HE3 0.04 -0.05 -0.01 -0.04 2.10 2.04 1x0mA1 LEU 27 H 0.02 0.11 0.08 -0.55 8.37 8.04 1x0mA1 LEU 27 HA 0.03 -0.02 0.34 -0.75 4.35 3.95 1x0mA1 LEU 27 HB2 0.02 0.17 0.25 -0.04 1.64 2.04 1x0mA1 LEU 27 HB3 0.02 -0.05 0.18 -0.04 1.64 1.75 1x0mA1 LEU 27 HG 0.01 0.03 -0.49 -0.04 1.64 1.15 1x0mA1 LEU 27 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1x0mA1 LEU 27 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1x0mA1 GLY 28 H 0.03 -0.02 -0.13 -0.55 8.43 7.76 1x0mA1 GLY 28 HA2 0.00 0.15 0.31 -0.51 4.01 3.97 1x0mA1 GLY 28 HA3 0.00 -0.01 0.24 -0.51 4.01 3.74 1x0mA1 ASP 29 H -0.03 0.13 0.10 -0.55 8.40 8.05 1x0mA1 ASP 29 HA -0.02 0.08 0.44 -0.75 4.63 4.38 1x0mA1 ASP 29 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.69 1x0mA1 ASP 29 HB3 -0.03 0.07 0.16 -0.04 2.70 2.86 1x0mA1 VAL 30 H -0.04 0.30 0.30 -0.55 8.24 8.25 1x0mA1 VAL 30 HA -0.02 0.07 0.30 -0.75 4.13 3.72 1x0mA1 VAL 30 HB -0.20 0.01 0.02 -0.04 2.12 1.91 1x0mA1 VAL 30 HG13 -0.11 -0.01 0.03 -0.04 0.97 0.84 1x0mA1 VAL 30 HG23 0.06 0.03 0.07 -0.04 0.95 1.07 1x0mA1 GLU 31 H -0.20 0.02 -0.53 -0.55 8.60 7.35 1x0mA1 GLU 31 HA -0.31 0.05 0.30 -0.75 4.29 3.58 1x0mA1 GLU 31 HB2 -0.04 -0.06 0.04 -0.04 2.09 1.99 1x0mA1 GLU 31 HB3 -0.09 0.04 -0.06 -0.04 1.99 1.84 1x0mA1 GLU 31 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1x0mA1 GLU 31 HG3 0.06 0.04 0.01 -0.04 2.34 2.41 1x0mA1 ARG 32 H -0.29 0.28 -0.35 -0.55 8.46 7.54 1x0mA1 ARG 32 HA -0.20 0.04 0.32 -0.75 4.34 3.74 1x0mA1 ARG 32 HB2 -0.32 -0.02 0.07 -0.04 1.90 1.59 1x0mA1 ARG 32 HB3 -0.32 0.01 0.09 -0.04 1.80 1.54 1x0mA1 ARG 32 HG2 -1.26 -0.03 -0.12 -0.04 1.67 0.23 1x0mA1 ARG 32 HG3 -1.11 0.01 -0.31 -0.04 1.67 0.22 1x0mA1 ARG 32 HD2 -0.85 -0.03 -0.07 -0.04 3.22 2.22 1x0mA1 ARG 32 HD3 -0.39 -0.03 -0.03 -0.04 3.22 2.72 1x0mA1 PHE 33 H -0.36 0.58 -0.26 -0.55 8.34 7.74 1x0mA1 PHE 33 HA -0.06 0.12 0.72 -0.75 4.62 4.65 1x0mA1 PHE 33 HB2 -0.27 0.09 0.09 -0.04 3.15 3.02 1x0mA1 PHE 33 HB3 -0.03 -0.06 0.00 -0.04 3.06 2.93 1x0mA1 PHE 33 HD2 -0.10 0.02 0.02 -0.04 7.28 7.18 1x0mA1 PHE 33 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 1x0mA1 PHE 33 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.18 1x0mA1 PHE 34 H -0.28 0.20 -0.06 -0.55 8.34 7.65 1x0mA1 PHE 34 HA 0.08 -0.06 0.36 -0.75 4.62 4.25 1x0mA1 PHE 34 HB2 0.04 0.12 0.06 -0.04 3.15 3.32 1x0mA1 PHE 34 HB3 0.04 -0.05 -0.05 -0.04 3.06 2.97 1x0mA1 PHE 34 HD2 0.06 0.02 -0.08 -0.04 7.28 7.24 1x0mA1 PHE 34 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.28 1x0mA1 PHE 34 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.23 1x0mA1 SER 35 H 0.19 0.02 0.17 -0.55 8.46 8.30 1x0mA1 SER 35 HA 0.10 0.24 0.59 -0.75 4.49 4.66 1x0mA1 SER 35 HB2 0.07 -0.03 0.19 -0.04 3.95 4.14 1x0mA1 SER 35 HB3 0.10 0.12 0.15 -0.04 3.93 4.26 1x0mA1 LYS 36 H 0.04 0.21 0.19 -0.55 8.42 8.30 1x0mA1 LYS 36 HA 0.03 0.14 0.44 -0.75 4.32 4.18 1x0mA1 LYS 36 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1x0mA1 LYS 36 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1x0mA1 LYS 36 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.25 1x0mA1 LYS 36 HG3 0.00 0.01 0.05 -0.04 1.46 1.49 1x0mA1 LYS 36 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1x0mA1 LYS 36 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.62 1x0mA1 LYS 36 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1x0mA1 LYS 36 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1x0mA1 LYS 37 H 0.00 0.10 -0.07 -0.55 8.42 7.89 1x0mA1 LYS 37 HA -0.04 0.16 0.45 -0.75 4.32 4.13 1x0mA1 LYS 37 HB2 -0.13 -0.02 0.11 -0.04 1.87 1.79 1x0mA1 LYS 37 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.77 1x0mA1 LYS 37 HG2 -0.46 -0.01 0.07 -0.04 1.46 1.02 1x0mA1 LYS 37 HG3 -0.15 -0.01 0.14 -0.04 1.46 1.40 1x0mA1 LYS 37 HD2 -0.52 0.22 0.12 -0.04 1.69 1.47 1x0mA1 LYS 37 HD3 -0.29 -0.10 0.04 -0.04 1.68 1.29 1x0mA1 LYS 37 HE2 -0.52 -0.14 0.05 -0.04 2.99 2.33 1x0mA1 LYS 37 HE3 -2.23 -0.01 0.07 -0.04 2.99 0.78 1x0mA1 ALA 38 H 0.05 0.14 -0.68 -0.55 8.40 7.37 1x0mA1 ALA 38 HA 0.00 0.16 0.72 -0.75 4.34 4.47 1x0mA1 ALA 38 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1x0mA1 LEU 39 H 0.05 0.37 -0.07 -0.55 8.37 8.18 1x0mA1 LEU 39 HA 0.08 0.04 0.43 -0.75 4.35 4.14 1x0mA1 LEU 39 HB2 0.05 0.07 0.14 -0.04 1.64 1.85 1x0mA1 LEU 39 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.63 1x0mA1 LEU 39 HG 0.16 0.15 -0.17 -0.04 1.64 1.74 1x0mA1 LEU 39 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 1x0mA1 LEU 39 HD23 0.20 0.02 0.01 -0.04 0.89 1.07 1x0mA1 GLU 40 H 0.02 0.19 -0.32 -0.55 8.60 7.93 1x0mA1 GLU 40 HA 0.01 0.08 0.46 -0.75 4.29 4.08 1x0mA1 GLU 40 HB2 0.01 0.05 -0.07 -0.04 2.09 2.03 1x0mA1 GLU 40 HB3 0.01 -0.04 0.03 -0.04 1.99 1.96 1x0mA1 GLU 40 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.23 1x0mA1 GLU 40 HG3 0.01 0.31 0.12 -0.04 2.34 2.74 1x0mA1 MET 41 H -0.00 0.06 -0.59 -0.55 8.47 7.39 1x0mA1 MET 41 HA 0.00 -0.03 0.35 -0.75 4.52 4.08 1x0mA1 MET 41 HB2 -0.06 0.30 0.12 -0.04 2.15 2.47 1x0mA1 MET 41 HB3 -0.04 -0.09 -0.07 -0.04 2.03 1.79 1x0mA1 MET 41 HG2 0.01 -0.05 0.05 -0.04 2.63 2.61 1x0mA1 MET 41 HG3 0.02 0.29 0.21 -0.04 2.56 3.03 1x0mA1 MET 41 HE3 0.07 0.02 -0.09 -0.04 2.10 2.05 1x0mA1 ARG 42 H -0.01 0.17 0.19 -0.55 8.46 8.26 1x0mA1 ARG 42 HA -0.02 0.14 0.77 -0.75 4.34 4.48 1x0mA1 ARG 42 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.86 1x0mA1 ARG 42 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.77 1x0mA1 ARG 42 HG2 0.00 0.28 -0.43 -0.04 1.67 1.48 1x0mA1 ARG 42 HG3 0.00 -0.05 -0.05 -0.04 1.67 1.54 1x0mA1 ARG 42 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1x0mA1 ARG 42 HD3 -0.00 -0.09 0.04 -0.04 3.22 3.12 1x0mA1 ALA 43 H -0.01 0.13 0.10 -0.55 8.40 8.07 1x0mA1 ALA 43 HA -0.02 0.04 0.41 -0.75 4.34 4.01 1x0mA1 ALA 43 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1x0mA1 SER 44 H -0.02 0.11 0.15 -0.55 8.46 8.15 1x0mA1 SER 44 HA -0.03 0.15 0.52 -0.75 4.49 4.38 1x0mA1 SER 44 HB2 -0.02 0.12 0.13 -0.04 3.95 4.14 1x0mA1 SER 44 HB3 -0.02 -0.04 0.17 -0.04 3.93 3.99 1x0mA1 GLU 45 H -0.04 0.27 0.22 -0.55 8.60 8.50 1x0mA1 GLU 45 HA -0.03 0.12 0.38 -0.75 4.29 4.01 1x0mA1 GLU 45 HB2 -0.03 0.03 0.04 -0.04 2.09 2.08 1x0mA1 GLU 45 HB3 -0.03 0.14 0.13 -0.04 1.99 2.19 1x0mA1 GLU 45 HG2 -0.06 0.01 0.16 -0.04 2.34 2.40 1x0mA1 GLU 45 HG3 -0.08 -0.07 0.03 -0.04 2.34 2.17 1x0mA1 VAL 46 H -0.08 0.13 -0.08 -0.55 8.24 7.67 1x0mA1 VAL 46 HA -0.06 0.12 0.37 -0.75 4.13 3.81 1x0mA1 VAL 46 HB -0.08 -0.03 -0.00 -0.04 2.12 1.97 1x0mA1 VAL 46 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.86 1x0mA1 VAL 46 HG23 -0.26 0.01 0.03 -0.04 0.95 0.69 1x0mA1 ARG 47 H -0.03 0.18 -0.52 -0.55 8.46 7.54 1x0mA1 ARG 47 HA -0.01 0.05 0.55 -0.75 4.34 4.18 1x0mA1 ARG 47 HB2 -0.02 0.21 0.08 -0.04 1.90 2.13 1x0mA1 ARG 47 HB3 -0.01 0.01 0.02 -0.04 1.80 1.79 1x0mA1 ARG 47 HG2 -0.02 -0.10 -0.03 -0.04 1.67 1.48 1x0mA1 ARG 47 HG3 -0.01 0.04 0.01 -0.04 1.67 1.66 1x0mA1 ARG 47 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1x0mA1 ARG 47 HD3 0.00 -0.01 -0.15 -0.04 3.22 3.02 1x0mA1 GLU 48 H -0.02 0.34 -0.13 -0.55 8.60 8.24 1x0mA1 GLU 48 HA -0.01 0.04 0.36 -0.75 4.29 3.92 1x0mA1 GLU 48 HB2 -0.02 0.16 0.13 -0.04 2.09 2.32 1x0mA1 GLU 48 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 1x0mA1 GLU 48 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.20 1x0mA1 GLU 48 HG3 -0.02 0.27 -0.04 -0.04 2.34 2.51 1x0mA1 LEU 49 H -0.02 0.23 -0.41 -0.55 8.37 7.62 1x0mA1 LEU 49 HA -0.02 0.19 0.75 -0.75 4.35 4.52 1x0mA1 LEU 49 HB2 -0.05 0.02 0.06 -0.04 1.64 1.63 1x0mA1 LEU 49 HB3 -0.04 0.02 0.02 -0.04 1.64 1.60 1x0mA1 LEU 49 HG -0.02 0.17 0.09 -0.04 1.64 1.84 1x0mA1 LEU 49 HD13 -0.02 -0.01 -0.26 -0.04 0.93 0.60 1x0mA1 LEU 49 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.84 1x0mA1 LEU 50 H -0.01 0.24 -0.13 -0.55 8.37 7.92 1x0mA1 LEU 50 HA 0.01 0.02 0.35 -0.75 4.35 3.98 1x0mA1 LEU 50 HB2 0.00 0.22 0.26 -0.04 1.64 2.08 1x0mA1 LEU 50 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 1x0mA1 LEU 50 HG 0.01 -0.05 -0.06 -0.04 1.64 1.50 1x0mA1 LEU 50 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1x0mA1 LEU 50 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.68 1x0mA1 LYS 51 H -0.00 0.55 -0.08 -0.55 8.42 8.33 1x0mA1 LYS 51 HA 0.01 0.01 0.42 -0.75 4.32 4.01 1x0mA1 LYS 51 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 1x0mA1 LYS 51 HB3 -0.00 0.10 -0.02 -0.04 1.79 1.82 1x0mA1 LYS 51 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1x0mA1 LYS 51 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.37 1x0mA1 LYS 51 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1x0mA1 LYS 51 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1x0mA1 LYS 51 HE2 -0.00 0.08 -0.52 -0.04 2.99 2.51 1x0mA1 LYS 51 HE3 0.00 0.02 -0.25 -0.04 2.99 2.73 1x0mA1 LEU 52 H -0.00 0.02 -0.75 -0.55 8.37 7.09 1x0mA1 LEU 52 HA -0.00 0.05 0.39 -0.75 4.35 4.03 1x0mA1 LEU 52 HB2 -0.01 0.27 0.28 -0.04 1.64 2.14 1x0mA1 LEU 52 HB3 -0.02 0.11 0.14 -0.04 1.64 1.84 1x0mA1 LEU 52 HG -0.02 -0.06 0.04 -0.04 1.64 1.56 1x0mA1 LEU 52 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1x0mA1 LEU 52 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1x0mA1 VAL 53 H 0.00 0.35 -0.28 -0.55 8.24 7.77 1x0mA1 VAL 53 HA 0.00 0.09 0.52 -0.75 4.13 3.99 1x0mA1 VAL 53 HB 0.02 0.01 0.02 -0.04 2.12 2.13 1x0mA1 VAL 53 HG13 0.02 -0.05 -0.06 -0.04 0.97 0.84 1x0mA1 VAL 53 HG23 -0.02 0.08 -0.01 -0.04 0.95 0.96 1x0mA1 GLU 54 H 0.02 0.11 -0.47 -0.55 8.60 7.71 1x0mA1 GLU 54 HA 0.04 -0.08 0.35 -0.75 4.29 3.85 1x0mA1 GLU 54 HB2 0.02 -0.04 0.18 -0.04 2.09 2.21 1x0mA1 GLU 54 HB3 0.02 0.19 0.02 -0.04 1.99 2.19 1x0mA1 GLU 54 HG2 0.02 -0.03 0.02 -0.04 2.34 2.32 1x0mA1 GLU 54 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 1x0mA1 THR 55 H 0.04 0.03 0.15 -0.55 8.28 7.95 1x0mA1 THR 55 HA 0.02 -0.04 0.33 -0.75 4.39 3.95 1x0mA1 THR 55 HB 0.01 -0.03 0.20 -0.04 4.32 4.46 1x0mA1 THR 55 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 1x0mA1 SER 56 H 0.02 0.18 -0.15 -0.55 8.46 7.97 1x0mA1 SER 56 HA 0.01 0.12 0.88 -0.75 4.49 4.74 1x0mA1 SER 56 HB2 0.01 0.31 0.04 -0.04 3.95 4.26 1x0mA1 SER 56 HB3 0.01 -0.25 0.08 -0.04 3.93 3.72 1x0mA1 ASP 57 H 0.00 0.16 0.14 -0.55 8.40 8.15 1x0mA1 ASP 57 HA 0.00 0.09 0.50 -0.75 4.63 4.47 1x0mA1 ASP 57 HB2 0.00 -0.00 0.09 -0.04 2.71 2.76 1x0mA1 ASP 57 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1x0mA1 ILE 58 H 0.01 -0.01 -0.27 -0.55 8.25 7.43 1x0mA1 ILE 58 HA 0.01 0.07 0.34 -0.75 4.18 3.84 1x0mA1 ILE 58 HB 0.00 0.04 0.03 -0.04 1.89 1.92 1x0mA1 ILE 58 HG12 0.01 0.01 -0.82 -0.04 1.49 0.65 1x0mA1 ILE 58 HG13 0.01 -0.15 -0.43 -0.04 1.21 0.59 1x0mA1 ILE 58 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1x0mA1 ILE 58 HD13 -0.01 0.04 -0.21 -0.04 0.88 0.66 1x0mA1 ILE 59 H 0.01 0.38 0.09 -0.55 8.25 8.17 1x0mA1 ILE 59 HA 0.02 0.03 0.48 -0.75 4.18 3.96 1x0mA1 ILE 59 HB 0.03 0.13 0.32 -0.04 1.89 2.32 1x0mA1 ILE 59 HG12 0.01 -0.06 0.07 -0.04 1.49 1.46 1x0mA1 ILE 59 HG13 0.01 0.05 0.18 -0.04 1.21 1.41 1x0mA1 ILE 59 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1x0mA1 ILE 59 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 1x0mA1 SER 60 H 0.05 0.24 0.21 -0.55 8.46 8.41 1x0mA1 SER 60 HA 0.05 0.02 0.81 -0.75 4.49 4.62 1x0mA1 SER 60 HB2 0.05 0.18 -0.02 -0.04 3.95 4.11 1x0mA1 SER 60 HB3 0.08 0.02 0.12 -0.04 3.93 4.11 1x0mA1 LEU 61 H 0.09 0.52 0.18 -0.55 8.37 8.62 1x0mA1 LEU 61 HA 0.10 0.20 0.88 -0.75 4.35 4.78 1x0mA1 LEU 61 HB2 0.14 0.16 0.23 -0.04 1.64 2.12 1x0mA1 LEU 61 HB3 0.11 -0.08 0.30 -0.04 1.64 1.93 1x0mA1 LEU 61 HG 0.08 0.04 -0.17 -0.04 1.64 1.56 1x0mA1 LEU 61 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 1x0mA1 LEU 61 HD23 0.07 0.05 -0.14 -0.04 0.89 0.83 1x0mA1 ALA 62 H 0.09 0.02 -0.16 -0.55 8.40 7.81 1x0mA1 ALA 62 HA 0.14 0.17 0.59 -0.75 4.34 4.48 1x0mA1 ALA 62 HB3 0.05 0.00 -0.17 -0.04 1.41 1.26 1x0mA1 GLY 63 H 0.11 0.03 -0.26 -0.55 8.43 7.76 1x0mA1 GLY 63 HA2 0.05 0.05 0.26 -0.51 4.01 3.87 1x0mA1 GLY 63 HA3 0.04 0.00 0.25 -0.51 4.01 3.80 1x0mA1 GLY 64 H 0.00 0.05 0.12 -0.55 8.43 8.06 1x0mA1 GLY 64 HA2 0.25 0.19 0.55 -0.51 4.01 4.48 1x0mA1 GLY 64 HA3 0.24 -0.01 0.28 -0.51 4.01 4.01 1x0mA1 LEU 65 H -0.13 -0.00 0.06 -0.55 8.37 7.75 1x0mA1 LEU 65 HA -0.01 0.16 0.69 -0.75 4.35 4.44 1x0mA1 LEU 65 HB2 -0.72 0.01 0.04 -0.04 1.64 0.94 1x0mA1 LEU 65 HB3 -0.19 0.14 0.08 -0.04 1.64 1.63 1x0mA1 LEU 65 HG -0.19 -0.25 0.03 -0.04 1.64 1.18 1x0mA1 LEU 65 HD13 -0.35 0.02 0.00 -0.04 0.93 0.56 1x0mA1 LEU 65 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 1x0mA1 PRO 66 HA 0.11 0.09 0.48 -0.51 4.44 4.61 1x0mA1 PRO 66 HB2 0.27 0.13 -0.04 -0.04 2.28 2.60 1x0mA1 PRO 66 HB3 0.23 0.01 0.04 -0.04 2.02 2.26 1x0mA1 PRO 66 HG2 0.35 0.01 -0.05 -0.04 2.03 2.30 1x0mA1 PRO 66 HG3 0.29 0.06 -0.00 -0.04 2.03 2.34 1x0mA1 PRO 66 HD2 0.10 0.02 0.20 -0.04 3.68 3.97 1x0mA1 PRO 66 HD3 0.12 0.12 0.11 -0.04 3.65 3.97 1x0mA1 ASN 67 H 0.34 0.15 0.08 -0.55 8.53 8.56 1x0mA1 ASN 67 HA 0.19 0.18 0.62 -0.75 4.76 5.00 1x0mA1 ASN 67 HB2 0.41 0.40 0.18 -0.04 2.88 3.83 1x0mA1 ASN 67 HB3 -0.26 -0.13 0.14 -0.04 2.79 2.50 1x0mA1 ASN 67 HD21 0.11 -0.07 -0.05 -0.04 7.03 6.98 1x0mA1 ASN 67 HD22 0.23 0.37 0.11 -0.04 7.74 8.42 1x0mA1 PRO 68 HA -2.07 0.05 0.35 -0.51 4.44 2.27 1x0mA1 PRO 68 HB2 -0.16 0.03 0.04 -0.04 2.28 2.15 1x0mA1 PRO 68 HB3 -0.12 0.02 0.13 -0.04 2.02 2.01 1x0mA1 PRO 68 HG2 -0.12 0.01 0.06 -0.04 2.03 1.94 1x0mA1 PRO 68 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1x0mA1 PRO 68 HD2 -0.01 0.13 0.26 -0.04 3.68 4.03 1x0mA1 PRO 68 HD3 0.17 0.19 0.24 -0.04 3.65 4.21 1x0mA1 LYS 69 H -0.34 0.08 -0.50 -0.55 8.42 7.12 1x0mA1 LYS 69 HA -0.19 0.07 0.43 -0.75 4.32 3.88 1x0mA1 LYS 69 HB2 -0.64 0.02 0.01 -0.04 1.87 1.22 1x0mA1 LYS 69 HB3 -0.25 0.04 0.06 -0.04 1.79 1.59 1x0mA1 LYS 69 HG2 -0.04 0.01 0.03 -0.04 1.46 1.41 1x0mA1 LYS 69 HG3 -0.08 -0.05 0.01 -0.04 1.46 1.30 1x0mA1 LYS 69 HD2 0.32 0.03 0.00 -0.04 1.69 2.00 1x0mA1 LYS 69 HD3 0.21 0.02 0.02 -0.04 1.68 1.88 1x0mA1 LYS 69 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 1x0mA1 LYS 69 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 1x0mA1 THR 70 H -0.53 0.59 -0.27 -0.55 8.28 7.52 1x0mA1 THR 70 HA -0.23 0.13 0.59 -0.75 4.39 4.12 1x0mA1 THR 70 HB -0.15 -0.02 0.13 -0.04 4.32 4.24 1x0mA1 THR 70 HG23 -0.98 -0.02 0.03 -0.04 1.22 0.22 1x0mA1 PHE 71 H -0.15 0.40 -0.39 -0.55 8.34 7.65 1x0mA1 PHE 71 HA 0.04 0.29 0.57 -0.75 4.62 4.76 1x0mA1 PHE 71 HB2 -0.02 0.09 0.19 -0.04 3.15 3.37 1x0mA1 PHE 71 HB3 -0.03 -0.10 -0.02 -0.04 3.06 2.87 1x0mA1 PHE 71 HD2 0.02 0.09 -0.05 -0.04 7.28 7.30 1x0mA1 PHE 71 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 1x0mA1 PHE 71 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1x0mA1 PRO 72 HA -0.11 0.11 0.49 -0.51 4.44 4.41 1x0mA1 PRO 72 HB2 -0.22 -0.15 0.19 -0.04 2.28 2.05 1x0mA1 PRO 72 HB3 -1.08 0.14 0.13 -0.04 2.02 1.17 1x0mA1 PRO 72 HG2 -0.27 -0.11 0.06 -0.04 2.03 1.67 1x0mA1 PRO 72 HG3 -0.34 0.08 0.12 -0.04 2.03 1.84 1x0mA1 PRO 72 HD2 -0.00 0.19 0.21 -0.04 3.68 4.04 1x0mA1 PRO 72 HD3 0.04 0.37 0.28 -0.04 3.65 4.31 1x0mA1 LYS 73 H 0.03 0.71 0.09 -0.55 8.42 8.70 1x0mA1 LYS 73 HA -0.01 0.03 0.29 -0.75 4.32 3.88 1x0mA1 LYS 73 HB2 0.03 0.02 0.15 -0.04 1.87 2.02 1x0mA1 LYS 73 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1x0mA1 LYS 73 HG2 0.06 -0.05 -0.00 -0.04 1.46 1.43 1x0mA1 LYS 73 HG3 0.11 0.17 0.02 -0.04 1.46 1.72 1x0mA1 LYS 73 HD2 0.04 0.06 0.05 -0.04 1.69 1.80 1x0mA1 LYS 73 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 1x0mA1 LYS 73 HE2 0.05 -0.01 0.00 -0.04 2.99 3.00 1x0mA1 LYS 73 HE3 0.09 -0.05 0.00 -0.04 2.99 2.99 1x0mA1 GLU 74 H -0.00 0.19 -0.05 -0.55 8.60 8.20 1x0mA1 GLU 74 HA -0.01 0.08 0.43 -0.75 4.29 4.05 1x0mA1 GLU 74 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 1x0mA1 GLU 74 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 1x0mA1 GLU 74 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1x0mA1 GLU 74 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 1x0mA1 ILE 75 H -0.05 0.13 -0.26 -0.55 8.25 7.52 1x0mA1 ILE 75 HA -0.15 0.06 0.41 -0.75 4.18 3.75 1x0mA1 ILE 75 HB -0.09 0.12 0.11 -0.04 1.89 1.98 1x0mA1 ILE 75 HG12 0.10 0.02 0.02 -0.04 1.49 1.59 1x0mA1 ILE 75 HG13 0.03 -0.08 0.01 -0.04 1.21 1.13 1x0mA1 ILE 75 HG23 -0.34 -0.00 -0.12 -0.04 0.93 0.43 1x0mA1 ILE 75 HD13 0.16 0.02 0.03 -0.04 0.88 1.04 1x0mA1 ILE 76 H -0.10 0.57 -0.15 -0.55 8.25 8.02 1x0mA1 ILE 76 HA -0.16 0.00 0.40 -0.75 4.18 3.67 1x0mA1 ILE 76 HB -0.03 0.10 0.10 -0.04 1.89 2.02 1x0mA1 ILE 76 HG12 -0.12 -0.07 -0.06 -0.04 1.49 1.20 1x0mA1 ILE 76 HG13 -0.15 0.26 -0.04 -0.04 1.21 1.24 1x0mA1 ILE 76 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.80 1x0mA1 ILE 76 HD13 -0.04 -0.02 -0.20 -0.04 0.88 0.58 1x0mA1 ARG 77 H -0.04 0.69 -0.09 -0.55 8.46 8.48 1x0mA1 ARG 77 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 1x0mA1 ARG 77 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 1x0mA1 ARG 77 HB3 -0.02 0.13 0.18 -0.04 1.80 2.05 1x0mA1 ARG 77 HG2 -0.00 -0.02 -0.13 -0.04 1.67 1.47 1x0mA1 ARG 77 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 1x0mA1 ARG 77 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1x0mA1 ARG 77 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1x0mA1 ASP 78 H -0.07 0.55 -0.15 -0.55 8.40 8.18 1x0mA1 ASP 78 HA -0.03 0.01 0.40 -0.75 4.63 4.25 1x0mA1 ASP 78 HB2 -0.15 0.10 0.13 -0.04 2.71 2.75 1x0mA1 ASP 78 HB3 -0.05 -0.04 0.01 -0.04 2.70 2.58 1x0mA1 ILE 79 H -0.17 0.53 -0.20 -0.55 8.25 7.86 1x0mA1 ILE 79 HA -0.13 0.02 0.47 -0.75 4.18 3.78 1x0mA1 ILE 79 HB -0.21 0.11 0.16 -0.04 1.89 1.91 1x0mA1 ILE 79 HG12 -0.33 -0.06 -0.03 -0.04 1.49 1.02 1x0mA1 ILE 79 HG13 -0.45 0.25 0.07 -0.04 1.21 1.05 1x0mA1 ILE 79 HG23 -0.22 -0.02 -0.08 -0.04 0.93 0.57 1x0mA1 ILE 79 HD13 -0.30 -0.01 -0.10 -0.04 0.88 0.42 1x0mA1 LEU 80 H -0.05 0.62 -0.14 -0.55 8.37 8.25 1x0mA1 LEU 80 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 1x0mA1 LEU 80 HB2 0.03 0.15 0.16 -0.04 1.64 1.94 1x0mA1 LEU 80 HB3 0.11 -0.05 -0.00 -0.04 1.64 1.66 1x0mA1 LEU 80 HG 0.04 0.30 0.04 -0.04 1.64 1.99 1x0mA1 LEU 80 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.90 1x0mA1 LEU 80 HD23 0.25 -0.03 -0.04 -0.04 0.89 1.03 1x0mA1 VAL 81 H -0.00 0.51 -0.15 -0.55 8.24 8.05 1x0mA1 VAL 81 HA 0.03 0.02 0.41 -0.75 4.13 3.84 1x0mA1 VAL 81 HB -0.00 0.11 0.12 -0.04 2.12 2.31 1x0mA1 VAL 81 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 1x0mA1 VAL 81 HG23 0.01 0.06 0.04 -0.04 0.95 1.02 1x0mA1 GLU 82 H -0.00 0.52 -0.19 -0.55 8.60 8.38 1x0mA1 GLU 82 HA 0.02 0.02 0.36 -0.75 4.29 3.94 1x0mA1 GLU 82 HB2 0.01 0.11 0.14 -0.04 2.09 2.31 1x0mA1 GLU 82 HB3 0.01 0.11 0.18 -0.04 1.99 2.24 1x0mA1 GLU 82 HG2 0.17 -0.08 -0.17 -0.04 2.34 2.22 1x0mA1 GLU 82 HG3 0.06 -0.01 0.03 -0.04 2.34 2.37 1x0mA1 ILE 83 H 0.03 0.62 -0.23 -0.55 8.25 8.12 1x0mA1 ILE 83 HA 0.27 -0.08 0.44 -0.75 4.18 4.05 1x0mA1 ILE 83 HB -0.01 0.17 0.14 -0.04 1.89 2.14 1x0mA1 ILE 83 HG12 0.01 -0.09 -0.04 -0.04 1.49 1.33 1x0mA1 ILE 83 HG13 -0.06 0.33 0.05 -0.04 1.21 1.49 1x0mA1 ILE 83 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 1x0mA1 ILE 83 HD13 -0.39 -0.02 -0.19 -0.04 0.88 0.23 1x0mA1 MET 84 H 0.07 0.57 -0.11 -0.55 8.47 8.46 1x0mA1 MET 84 HA 0.08 -0.03 0.39 -0.75 4.52 4.20 1x0mA1 MET 84 HB2 0.05 0.12 0.11 -0.04 2.15 2.38 1x0mA1 MET 84 HB3 0.04 -0.04 0.13 -0.04 2.03 2.12 1x0mA1 MET 84 HG2 0.13 0.18 0.08 -0.04 2.63 2.98 1x0mA1 MET 84 HG3 0.08 -0.03 0.02 -0.04 2.56 2.58 1x0mA1 MET 84 HE3 0.04 -0.00 0.04 -0.04 2.10 2.14 1x0mA1 GLU 85 H 0.02 0.20 -0.69 -0.55 8.60 7.58 1x0mA1 GLU 85 HA -0.01 0.19 1.00 -0.75 4.29 4.72 1x0mA1 GLU 85 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 1x0mA1 GLU 85 HB3 -0.00 0.01 -0.08 -0.04 1.99 1.87 1x0mA1 GLU 85 HG2 0.00 0.18 0.09 -0.04 2.34 2.57 1x0mA1 GLU 85 HG3 -0.04 0.02 -0.16 -0.04 2.34 2.12 1x0mA1 LYS 86 H -0.05 0.23 0.13 -0.55 8.42 8.18 1x0mA1 LYS 86 HA -0.24 0.21 1.04 -0.75 4.32 4.58 1x0mA1 LYS 86 HB2 -0.37 0.07 0.13 -0.04 1.87 1.66 1x0mA1 LYS 86 HB3 -0.96 -0.06 0.03 -0.04 1.79 0.76 1x0mA1 LYS 86 HG2 -0.08 -0.00 -0.09 -0.04 1.46 1.24 1x0mA1 LYS 86 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.32 1x0mA1 LYS 86 HD2 -0.17 -0.04 0.03 -0.04 1.69 1.47 1x0mA1 LYS 86 HD3 -0.13 0.09 -0.02 -0.04 1.68 1.58 1x0mA1 LYS 86 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 1x0mA1 LYS 86 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1x0mA1 TYR 87 H 0.04 0.39 0.25 -0.55 8.29 8.42 1x0mA1 TYR 87 HA 0.07 0.18 0.91 -0.75 4.56 4.96 1x0mA1 TYR 87 HB2 0.07 0.02 0.13 -0.04 3.06 3.24 1x0mA1 TYR 87 HB3 0.11 -0.08 0.15 -0.04 2.98 3.12 1x0mA1 TYR 87 HD2 0.14 -0.00 -0.03 -0.04 7.15 7.22 1x0mA1 TYR 87 HE2 0.18 0.02 -0.07 -0.04 6.85 6.94 1x0mA1 ALA 88 H 0.04 0.21 -0.16 -0.55 8.40 7.93 1x0mA1 ALA 88 HA 0.09 0.07 0.28 -0.75 4.34 4.03 1x0mA1 ALA 88 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 1x0mA1 ASP 89 H 0.04 0.14 -0.14 -0.55 8.40 7.90 1x0mA1 ASP 89 HA 0.03 0.11 0.43 -0.75 4.63 4.44 1x0mA1 ASP 89 HB2 0.04 -0.01 0.05 -0.04 2.71 2.75 1x0mA1 ASP 89 HB3 0.03 0.04 -0.02 -0.04 2.70 2.70 1x0mA1 LYS 90 H 0.08 0.10 -0.23 -0.55 8.42 7.82 1x0mA1 LYS 90 HA 0.02 0.11 0.45 -0.75 4.32 4.14 1x0mA1 LYS 90 HB2 0.13 0.07 0.07 -0.04 1.87 2.10 1x0mA1 LYS 90 HB3 0.06 -0.03 0.07 -0.04 1.79 1.85 1x0mA1 LYS 90 HG2 0.10 0.03 0.00 -0.04 1.46 1.55 1x0mA1 LYS 90 HG3 0.12 -0.05 0.03 -0.04 1.46 1.52 1x0mA1 LYS 90 HD2 0.21 -0.04 0.03 -0.04 1.69 1.85 1x0mA1 LYS 90 HD3 0.13 0.02 0.02 -0.04 1.68 1.81 1x0mA1 LYS 90 HE2 0.32 0.05 0.06 -0.04 2.99 3.37 1x0mA1 LYS 90 HE3 0.41 -0.01 0.03 -0.04 2.99 3.38 1x0mA1 ALA 91 H 0.02 0.37 -0.35 -0.55 8.40 7.89 1x0mA1 ALA 91 HA -0.20 0.08 0.53 -0.75 4.34 4.00 1x0mA1 ALA 91 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.33 1x0mA1 LEU 92 H 0.03 0.24 -0.16 -0.55 8.37 7.94 1x0mA1 LEU 92 HA 0.03 0.09 0.83 -0.75 4.35 4.54 1x0mA1 LEU 92 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 1x0mA1 LEU 92 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 1x0mA1 LEU 92 HG 0.12 0.09 0.00 -0.04 1.64 1.81 1x0mA1 LEU 92 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1x0mA1 LEU 92 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1x0mA1 GLN 93 H -0.02 0.36 -0.04 -0.55 8.47 8.22 1x0mA1 GLN 93 HA -0.08 0.06 0.65 -0.75 4.36 4.24 1x0mA1 GLN 93 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 1x0mA1 GLN 93 HB3 0.01 0.05 0.06 -0.04 2.02 2.11 1x0mA1 GLN 93 HG2 0.05 -0.05 0.02 -0.04 2.40 2.38 1x0mA1 GLN 93 HG3 0.08 0.19 0.05 -0.04 2.39 2.67 1x0mA1 GLN 93 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 1x0mA1 GLN 93 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 1x0mA1 TYR 94 H 0.05 0.06 0.14 -0.55 8.29 7.99 1x0mA1 TYR 94 HA 0.00 0.02 0.40 -0.75 4.56 4.23 1x0mA1 TYR 94 HB2 0.01 -0.04 0.10 -0.04 3.06 3.09 1x0mA1 TYR 94 HB3 0.01 0.10 -0.02 -0.04 2.98 3.03 1x0mA1 TYR 94 HD2 0.01 -0.01 0.05 -0.04 7.15 7.16 1x0mA1 TYR 94 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 1x0mA1 GLY 95 H 0.17 0.12 0.12 -0.55 8.43 8.29 1x0mA1 GLY 95 HA2 0.08 0.20 0.87 -0.51 4.01 4.65 1x0mA1 GLY 95 HA3 0.07 -0.00 0.27 -0.51 4.01 3.84 1x0mA1 THR 96 H 0.07 0.08 0.09 -0.55 8.28 7.97 1x0mA1 THR 96 HA 0.03 0.16 0.57 -0.75 4.39 4.39 1x0mA1 THR 96 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 1x0mA1 THR 96 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 1x0mA1 THR 97 H 0.02 0.18 0.18 -0.55 8.28 8.11 1x0mA1 THR 97 HA 0.04 0.19 0.42 -0.75 4.39 4.28 1x0mA1 THR 97 HB 0.02 -0.12 0.10 -0.04 4.32 4.28 1x0mA1 THR 97 HG23 0.02 0.07 -0.04 -0.04 1.22 1.24 1x0mA1 LYS 98 H 0.03 -0.01 -0.30 -0.55 8.42 7.60 1x0mA1 LYS 98 HA 0.05 0.09 0.46 -0.75 4.32 4.16 1x0mA1 LYS 98 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 1x0mA1 LYS 98 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 1x0mA1 LYS 98 HG2 0.04 0.05 0.13 -0.04 1.46 1.64 1x0mA1 LYS 98 HG3 0.04 -0.02 0.13 -0.04 1.46 1.57 1x0mA1 LYS 98 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1x0mA1 LYS 98 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1x0mA1 LYS 98 HE2 0.03 0.18 0.09 -0.04 2.99 3.25 1x0mA1 LYS 98 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.91 1x0mA1 GLY 99 H 0.06 0.36 -0.27 -0.55 8.43 8.04 1x0mA1 GLY 99 HA2 0.09 0.04 0.29 -0.51 4.01 3.92 1x0mA1 GLY 99 HA3 0.09 0.12 0.88 -0.51 4.01 4.60 1x0mA1 PHE 100 H 0.19 0.13 0.12 -0.55 8.34 8.22 1x0mA1 PHE 100 HA -0.09 0.05 0.45 -0.75 4.62 4.28 1x0mA1 PHE 100 HB2 -0.07 0.07 0.14 -0.04 3.15 3.26 1x0mA1 PHE 100 HB3 -0.12 -0.11 0.09 -0.04 3.06 2.89 1x0mA1 PHE 100 HD2 -0.18 -0.00 -0.03 -0.04 7.28 7.03 1x0mA1 PHE 100 HE2 -0.37 0.04 -0.00 -0.04 7.38 7.01 1x0mA1 PHE 100 HZ -0.39 0.03 -0.02 -0.04 7.32 6.90 1x0mA1 THR 101 H -0.18 0.15 0.25 -0.55 8.28 7.95 1x0mA1 THR 101 HA -0.15 0.13 0.35 -0.75 4.39 3.96 1x0mA1 THR 101 HB -0.34 0.02 0.16 -0.04 4.32 4.11 1x0mA1 THR 101 HG23 -0.16 0.01 -0.08 -0.04 1.22 0.95 1x0mA1 PRO 102 HA -0.44 0.10 0.49 -0.51 4.44 4.09 1x0mA1 PRO 102 HB2 -2.15 0.06 -0.03 -0.04 2.28 0.12 1x0mA1 PRO 102 HB3 -0.91 0.08 0.08 -0.04 2.02 1.22 1x0mA1 PRO 102 HG2 -2.73 -0.01 -0.04 -0.04 2.03 -0.79 1x0mA1 PRO 102 HG3 -2.02 0.11 0.02 -0.04 2.03 0.10 1x0mA1 PRO 102 HD2 -1.72 -0.04 0.04 -0.04 3.68 1.92 1x0mA1 PRO 102 HD3 -0.90 0.18 0.12 -0.04 3.65 3.01 1x0mA1 LEU 103 H -0.59 0.18 -0.44 -0.55 8.37 6.97 1x0mA1 LEU 103 HA 0.12 0.06 0.46 -0.75 4.35 4.23 1x0mA1 LEU 103 HB2 0.22 0.02 0.03 -0.04 1.64 1.87 1x0mA1 LEU 103 HB3 0.09 0.16 0.06 -0.04 1.64 1.91 1x0mA1 LEU 103 HG 0.12 0.02 -0.37 -0.04 1.64 1.37 1x0mA1 LEU 103 HD13 0.22 -0.01 -0.11 -0.04 0.93 0.98 1x0mA1 LEU 103 HD23 0.22 0.01 -0.01 -0.04 0.89 1.06 1x0mA1 ARG 104 H -0.11 0.49 -0.13 -0.55 8.46 8.15 1x0mA1 ARG 104 HA -0.01 0.00 0.31 -0.75 4.34 3.88 1x0mA1 ARG 104 HB2 -0.06 0.12 0.09 -0.04 1.90 2.00 1x0mA1 ARG 104 HB3 -0.01 0.00 -0.05 -0.04 1.80 1.70 1x0mA1 ARG 104 HG2 0.05 -0.07 -0.17 -0.04 1.67 1.44 1x0mA1 ARG 104 HG3 0.02 0.07 -0.17 -0.04 1.67 1.55 1x0mA1 ARG 104 HD2 0.04 0.09 -0.33 -0.04 3.22 2.98 1x0mA1 ARG 104 HD3 -0.01 -0.01 -0.30 -0.04 3.22 2.86 1x0mA1 GLU 105 H -0.12 0.42 -0.22 -0.55 8.60 8.14 1x0mA1 GLU 105 HA -0.03 0.09 0.47 -0.75 4.29 4.07 1x0mA1 GLU 105 HB2 -0.08 0.03 0.11 -0.04 2.09 2.11 1x0mA1 GLU 105 HB3 -0.03 -0.01 0.00 -0.04 1.99 1.92 1x0mA1 GLU 105 HG2 -0.06 -0.01 -0.01 -0.04 2.34 2.22 1x0mA1 GLU 105 HG3 -0.13 0.35 0.07 -0.04 2.34 2.58 1x0mA1 THR 106 H 0.02 0.59 -0.09 -0.55 8.28 8.25 1x0mA1 THR 106 HA 0.08 0.05 0.43 -0.75 4.39 4.19 1x0mA1 THR 106 HB 0.21 0.03 0.14 -0.04 4.32 4.65 1x0mA1 THR 106 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1x0mA1 LEU 107 H -0.02 0.52 -0.36 -0.55 8.37 7.96 1x0mA1 LEU 107 HA -0.10 0.02 0.37 -0.75 4.35 3.89 1x0mA1 LEU 107 HB2 -0.16 0.15 0.07 -0.04 1.64 1.66 1x0mA1 LEU 107 HB3 -0.44 -0.06 -0.15 -0.04 1.64 0.96 1x0mA1 LEU 107 HG -0.14 0.07 -0.05 -0.04 1.64 1.47 1x0mA1 LEU 107 HD13 -0.36 -0.03 -0.20 -0.04 0.93 0.30 1x0mA1 LEU 107 HD23 -0.99 -0.02 -0.11 -0.04 0.89 -0.27 1x0mA1 MET 108 H -0.03 0.50 -0.18 -0.55 8.47 8.21 1x0mA1 MET 108 HA 0.00 -0.01 0.35 -0.75 4.52 4.11 1x0mA1 MET 108 HB2 -0.00 0.09 0.14 -0.04 2.15 2.34 1x0mA1 MET 108 HB3 0.00 -0.00 -0.03 -0.04 2.03 1.96 1x0mA1 MET 108 HG2 -0.00 0.09 0.02 -0.04 2.63 2.70 1x0mA1 MET 108 HG3 0.01 0.03 -0.03 -0.04 2.56 2.52 1x0mA1 MET 108 HE3 0.02 0.02 -0.07 -0.04 2.10 2.02 1x0mA1 LYS 109 H 0.03 0.47 -0.30 -0.55 8.42 8.07 1x0mA1 LYS 109 HA 0.01 0.03 0.44 -0.75 4.32 4.04 1x0mA1 LYS 109 HB2 0.03 0.10 0.12 -0.04 1.87 2.08 1x0mA1 LYS 109 HB3 0.07 0.10 0.12 -0.04 1.79 2.04 1x0mA1 LYS 109 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 1x0mA1 LYS 109 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1x0mA1 LYS 109 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 1x0mA1 LYS 109 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1x0mA1 LYS 109 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1x0mA1 LYS 109 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1x0mA1 TRP 110 H 0.20 0.52 -0.20 -0.55 7.97 7.93 1x0mA1 TRP 110 HA -0.11 0.05 0.34 -0.75 4.62 4.14 1x0mA1 TRP 110 HB2 -0.09 0.10 0.10 -0.04 3.23 3.30 1x0mA1 TRP 110 HB3 -0.15 0.05 0.12 -0.04 3.23 3.21 1x0mA1 TRP 110 HD1 -0.08 0.03 -0.02 -0.04 7.22 7.11 1x0mA1 TRP 110 HE1 -0.06 -0.01 -0.04 -0.04 10.20 10.06 1x0mA1 TRP 110 HE3 -0.18 0.06 -0.19 -0.04 7.59 7.24 1x0mA1 TRP 110 HZ2 0.05 0.03 -0.08 -0.04 7.44 7.40 1x0mA1 TRP 110 HZ3 0.29 -0.06 -0.11 -0.04 7.13 7.21 1x0mA1 TRP 110 HH2 0.25 -0.03 -0.08 -0.04 7.19 7.29 1x0mA1 LEU 111 H 0.10 0.74 -0.09 -0.55 8.37 8.58 1x0mA1 LEU 111 HA -0.43 0.00 0.41 -0.75 4.35 3.59 1x0mA1 LEU 111 HB2 0.02 0.12 0.04 -0.04 1.64 1.78 1x0mA1 LEU 111 HB3 0.05 -0.12 -0.03 -0.04 1.64 1.50 1x0mA1 LEU 111 HG 0.20 0.17 -0.01 -0.04 1.64 1.97 1x0mA1 LEU 111 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.63 1x0mA1 LEU 111 HD23 0.55 -0.03 -0.09 -0.04 0.89 1.28 1x0mA1 GLY 112 H -0.07 0.53 -0.31 -0.55 8.43 8.04 1x0mA1 GLY 112 HA2 -0.07 0.03 0.55 -0.51 4.01 4.01 1x0mA1 GLY 112 HA3 -0.06 0.15 0.34 -0.51 4.01 3.92 1x0mA1 LYS 113 H -0.14 0.68 -0.02 -0.55 8.42 8.39 1x0mA1 LYS 113 HA -0.12 0.06 0.45 -0.75 4.32 3.95 1x0mA1 LYS 113 HB2 -0.13 0.09 0.09 -0.04 1.87 1.88 1x0mA1 LYS 113 HB3 -0.12 -0.04 0.18 -0.04 1.79 1.78 1x0mA1 LYS 113 HG2 -0.06 -0.01 0.06 -0.04 1.46 1.41 1x0mA1 LYS 113 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1x0mA1 LYS 113 HD2 -0.05 -0.00 0.05 -0.04 1.69 1.64 1x0mA1 LYS 113 HD3 -0.06 0.00 -0.01 -0.04 1.68 1.58 1x0mA1 LYS 113 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1x0mA1 LYS 113 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1x0mA1 ARG 114 H -0.40 -0.06 -0.82 -0.55 8.46 6.63 1x0mA1 ARG 114 HA -0.36 0.19 0.87 -0.75 4.34 4.28 1x0mA1 ARG 114 HB2 -1.07 0.06 -0.15 -0.04 1.90 0.71 1x0mA1 ARG 114 HB3 -1.59 -0.04 0.01 -0.04 1.80 0.13 1x0mA1 ARG 114 HG2 -0.67 -0.04 -0.02 -0.04 1.67 0.90 1x0mA1 ARG 114 HG3 -0.47 0.03 0.09 -0.04 1.67 1.28 1x0mA1 ARG 114 HD2 -1.16 -0.00 -0.05 -0.04 3.22 1.97 1x0mA1 ARG 114 HD3 -1.87 -0.07 -0.09 -0.04 3.22 1.16 1x0mA1 TYR 115 H -0.33 0.38 0.17 -0.55 8.29 7.96 1x0mA1 TYR 115 HA -0.14 0.25 1.03 -0.75 4.56 4.95 1x0mA1 TYR 115 HB2 -0.20 0.08 0.11 -0.04 3.06 3.00 1x0mA1 TYR 115 HB3 -0.16 -0.17 0.11 -0.04 2.98 2.73 1x0mA1 TYR 115 HD2 -0.15 0.09 -0.05 -0.04 7.15 7.00 1x0mA1 TYR 115 HE2 0.11 0.00 -0.09 -0.04 6.85 6.84 1x0mA1 GLY 116 H -0.09 0.27 0.24 -0.55 8.43 8.29 1x0mA1 GLY 116 HA2 -0.05 0.14 0.37 -0.51 4.01 3.96 1x0mA1 GLY 116 HA3 -0.03 0.08 0.60 -0.51 4.01 4.15 1x0mA1 ILE 117 H -0.04 0.16 -0.05 -0.55 8.25 7.77 1x0mA1 ILE 117 HA -0.04 0.11 0.47 -0.75 4.18 3.97 1x0mA1 ILE 117 HB -0.04 -0.03 -0.16 -0.04 1.89 1.62 1x0mA1 ILE 117 HG12 -0.14 -0.06 -0.31 -0.04 1.49 0.94 1x0mA1 ILE 117 HG13 -0.05 0.00 -0.21 -0.04 1.21 0.91 1x0mA1 ILE 117 HG23 -0.03 0.05 -0.19 -0.04 0.93 0.72 1x0mA1 ILE 117 HD13 -0.38 -0.02 -0.10 -0.04 0.88 0.33 1x0mA1 SER 118 H -0.02 0.17 0.17 -0.55 8.46 8.24 1x0mA1 SER 118 HA -0.01 0.10 0.44 -0.75 4.49 4.26 1x0mA1 SER 118 HB2 -0.00 -0.16 0.10 -0.04 3.95 3.85 1x0mA1 SER 118 HB3 -0.01 0.15 0.15 -0.04 3.93 4.18 1x0mA1 GLN 119 H -0.01 0.17 0.18 -0.55 8.47 8.27 1x0mA1 GLN 119 HA 0.00 0.17 0.51 -0.75 4.36 4.28 1x0mA1 GLN 119 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.15 1x0mA1 GLN 119 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1x0mA1 GLN 119 HG2 -0.01 0.00 0.07 -0.04 2.40 2.42 1x0mA1 GLN 119 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1x0mA1 GLN 119 HE21 -0.01 0.46 -0.01 -0.04 6.97 7.36 1x0mA1 GLN 119 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62 1x0mA1 ASP 120 H 0.00 -0.03 -0.40 -0.55 8.40 7.43 1x0mA1 ASP 120 HA 0.01 0.07 0.38 -0.75 4.63 4.33 1x0mA1 ASP 120 HB2 0.01 0.00 -0.08 -0.04 2.71 2.60 1x0mA1 ASP 120 HB3 0.01 0.01 0.07 -0.04 2.70 2.74 1x0mA1 ASN 121 H 0.02 0.20 -0.53 -0.55 8.53 7.68 1x0mA1 ASN 121 HA 0.04 0.06 0.64 -0.75 4.76 4.74 1x0mA1 ASN 121 HB2 0.04 0.08 -0.00 -0.04 2.88 2.96 1x0mA1 ASN 121 HB3 0.07 0.01 0.11 -0.04 2.79 2.93 1x0mA1 ASN 121 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.92 1x0mA1 ASN 121 HD22 0.02 0.43 0.02 -0.04 7.74 8.17 1x0mA1 ASP 122 H 0.06 0.38 0.27 -0.55 8.40 8.56 1x0mA1 ASP 122 HA 0.04 0.19 0.71 -0.75 4.63 4.82 1x0mA1 ASP 122 HB2 0.04 -0.05 0.12 -0.04 2.71 2.79 1x0mA1 ASP 122 HB3 0.06 -0.06 -0.04 -0.04 2.70 2.61 1x0mA1 ILE 123 H 0.05 0.25 0.19 -0.55 8.25 8.20 1x0mA1 ILE 123 HA 0.13 0.32 0.88 -0.75 4.18 4.75 1x0mA1 ILE 123 HB 0.08 0.07 -0.22 -0.04 1.89 1.78 1x0mA1 ILE 123 HG12 0.13 -0.01 -0.29 -0.04 1.49 1.28 1x0mA1 ILE 123 HG13 0.22 0.04 -0.04 -0.04 1.21 1.39 1x0mA1 ILE 123 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 1x0mA1 ILE 123 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.67 1x0mA1 MET 124 H 0.16 0.46 0.36 -0.55 8.47 8.89 1x0mA1 MET 124 HA 0.09 0.29 0.94 -0.75 4.52 5.08 1x0mA1 MET 124 HB2 0.08 -0.03 -0.05 -0.04 2.15 2.11 1x0mA1 MET 124 HB3 0.10 -0.10 0.05 -0.04 2.03 2.04 1x0mA1 MET 124 HG2 0.08 0.20 -0.10 -0.04 2.63 2.77 1x0mA1 MET 124 HG3 0.07 0.04 0.21 -0.04 2.56 2.84 1x0mA1 MET 124 HE3 0.06 -0.02 -0.18 -0.04 2.10 1.92 1x0mA1 ILE 125 H 0.11 0.67 0.33 -0.55 8.25 8.82 1x0mA1 ILE 125 HA 0.24 0.11 0.90 -0.75 4.18 4.67 1x0mA1 ILE 125 HB 0.12 0.01 0.12 -0.04 1.89 2.10 1x0mA1 ILE 125 HG12 0.12 0.16 0.12 -0.04 1.49 1.85 1x0mA1 ILE 125 HG13 0.15 -0.15 0.05 -0.04 1.21 1.22 1x0mA1 ILE 125 HG23 0.20 0.03 0.09 -0.04 0.93 1.21 1x0mA1 ILE 125 HD13 0.19 -0.01 -0.18 -0.04 0.88 0.84 1x0mA1 THR 126 H 0.16 0.58 0.14 -0.55 8.28 8.61 1x0mA1 THR 126 HA 0.06 0.30 0.75 -0.75 4.39 4.75 1x0mA1 THR 126 HB 0.01 -0.12 0.10 -0.04 4.32 4.27 1x0mA1 THR 126 HG23 0.06 0.06 -0.36 -0.04 1.22 0.93 1x0mA1 SER 127 H 0.02 0.15 0.13 -0.55 8.46 8.22 1x0mA1 SER 127 HA 0.06 0.50 0.81 -0.75 4.49 5.10 1x0mA1 SER 127 HB2 0.03 0.12 0.18 -0.04 3.95 4.23 1x0mA1 SER 127 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1x0mA1 GLY 128 H -0.03 0.10 -0.08 -0.55 8.43 7.88 1x0mA1 GLY 128 HA2 -0.12 0.07 0.17 -0.51 4.01 3.62 1x0mA1 GLY 128 HA3 -0.07 0.23 0.74 -0.51 4.01 4.40 1x0mA1 SER 129 H -0.18 0.19 0.07 -0.55 8.46 8.00 1x0mA1 SER 129 HA -0.18 0.13 0.34 -0.75 4.49 4.03 1x0mA1 SER 129 HB2 -0.31 -0.00 0.05 -0.04 3.95 3.65 1x0mA1 SER 129 HB3 -0.29 0.06 -0.03 -0.04 3.93 3.63 1x0mA1 GLN 130 H -0.13 0.09 -0.20 -0.55 8.47 7.69 1x0mA1 GLN 130 HA -0.17 0.10 0.25 -0.75 4.36 3.79 1x0mA1 GLN 130 HB2 -0.07 -0.06 -0.00 -0.04 2.15 1.98 1x0mA1 GLN 130 HB3 -0.07 0.14 -0.13 -0.04 2.02 1.92 1x0mA1 GLN 130 HG2 -0.10 -0.12 -0.02 -0.04 2.40 2.12 1x0mA1 GLN 130 HG3 -0.04 0.07 -0.03 -0.04 2.39 2.35 1x0mA1 GLN 130 HE21 -0.05 0.07 -0.04 -0.04 6.97 6.91 1x0mA1 GLN 130 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.58 1x0mA1 GLN 131 H -0.06 0.05 -0.31 -0.55 8.47 7.61 1x0mA1 GLN 131 HA -0.03 0.17 0.39 -0.75 4.36 4.14 1x0mA1 GLN 131 HB2 -0.02 0.05 0.02 -0.04 2.15 2.16 1x0mA1 GLN 131 HB3 -0.02 -0.18 0.05 -0.04 2.02 1.84 1x0mA1 GLN 131 HG2 0.00 0.02 -0.20 -0.04 2.40 2.19 1x0mA1 GLN 131 HG3 -0.00 0.11 -0.03 -0.04 2.39 2.42 1x0mA1 GLN 131 HE21 0.03 0.04 -0.10 -0.04 6.97 6.89 1x0mA1 GLN 131 HE22 0.01 0.08 -0.09 -0.04 7.69 7.65 1x0mA1 ALA 132 H -0.06 0.38 -0.16 -0.55 8.40 8.03 1x0mA1 ALA 132 HA 0.01 0.07 0.31 -0.75 4.34 3.97 1x0mA1 ALA 132 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.30 1x0mA1 LEU 133 H -0.11 0.68 -0.26 -0.55 8.37 8.14 1x0mA1 LEU 133 HA 0.02 0.01 0.43 -0.75 4.35 4.05 1x0mA1 LEU 133 HB2 -0.31 0.11 0.05 -0.04 1.64 1.45 1x0mA1 LEU 133 HB3 -0.74 0.00 -0.04 -0.04 1.64 0.82 1x0mA1 LEU 133 HG -0.17 0.03 -0.01 -0.04 1.64 1.44 1x0mA1 LEU 133 HD13 -0.47 -0.05 -0.15 -0.04 0.93 0.22 1x0mA1 LEU 133 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 1x0mA1 ASP 134 H -0.05 0.39 -0.18 -0.55 8.40 8.01 1x0mA1 ASP 134 HA 0.16 0.12 0.41 -0.75 4.63 4.57 1x0mA1 ASP 134 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 1x0mA1 ASP 134 HB3 0.01 0.07 0.21 -0.04 2.70 2.95 1x0mA1 LEU 135 H 0.03 0.52 -0.15 -0.55 8.37 8.22 1x0mA1 LEU 135 HA 0.01 0.09 0.35 -0.75 4.35 4.04 1x0mA1 LEU 135 HB2 0.04 0.06 0.08 -0.04 1.64 1.77 1x0mA1 LEU 135 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 1x0mA1 LEU 135 HG 0.02 0.07 -0.02 -0.04 1.64 1.67 1x0mA1 LEU 135 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 1x0mA1 LEU 135 HD23 0.02 0.01 -0.14 -0.04 0.89 0.73 1x0mA1 ILE 136 H 0.10 0.43 -0.21 -0.55 8.25 8.02 1x0mA1 ILE 136 HA 0.26 0.02 0.38 -0.75 4.18 4.08 1x0mA1 ILE 136 HB 0.26 0.04 0.14 -0.04 1.89 2.29 1x0mA1 ILE 136 HG12 0.26 -0.03 -0.05 -0.04 1.49 1.63 1x0mA1 ILE 136 HG13 0.15 0.13 0.02 -0.04 1.21 1.47 1x0mA1 ILE 136 HG23 0.20 -0.01 -0.23 -0.04 0.93 0.86 1x0mA1 ILE 136 HD13 0.12 -0.05 -0.14 -0.04 0.88 0.77 1x0mA1 GLY 137 H 0.22 0.70 -0.12 -0.55 8.43 8.67 1x0mA1 GLY 137 HA2 -0.11 -0.04 0.34 -0.51 4.01 3.69 1x0mA1 GLY 137 HA3 -0.03 0.09 0.28 -0.51 4.01 3.84 1x0mA1 ARG 138 H -0.25 0.20 -0.72 -0.55 8.46 7.14 1x0mA1 ARG 138 HA -0.53 0.11 0.50 -0.75 4.34 3.66 1x0mA1 ARG 138 HB2 -0.09 0.20 0.16 -0.04 1.90 2.13 1x0mA1 ARG 138 HB3 -0.07 0.01 0.05 -0.04 1.80 1.75 1x0mA1 ARG 138 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.63 1x0mA1 ARG 138 HG3 0.24 0.01 0.03 -0.04 1.67 1.91 1x0mA1 ARG 138 HD2 0.22 0.02 -0.09 -0.04 3.22 3.33 1x0mA1 ARG 138 HD3 0.07 -0.04 -0.07 -0.04 3.22 3.13 1x0mA1 VAL 139 H -0.14 0.46 0.03 -0.55 8.24 8.04 1x0mA1 VAL 139 HA -0.20 0.11 0.57 -0.75 4.13 3.86 1x0mA1 VAL 139 HB -0.43 -0.02 0.05 -0.04 2.12 1.68 1x0mA1 VAL 139 HG13 -0.56 -0.03 -0.08 -0.04 0.97 0.26 1x0mA1 VAL 139 HG23 -0.12 0.03 -0.07 -0.04 0.95 0.74 1x0mA1 PHE 140 H -0.03 0.40 -0.15 -0.55 8.34 8.01 1x0mA1 PHE 140 HA -0.04 0.20 0.96 -0.75 4.62 4.98 1x0mA1 PHE 140 HB2 -0.09 0.06 -0.04 -0.04 3.15 3.04 1x0mA1 PHE 140 HB3 -0.06 -0.05 -0.05 -0.04 3.06 2.85 1x0mA1 PHE 140 HD2 -0.02 0.07 -0.01 -0.04 7.28 7.29 1x0mA1 PHE 140 HE2 0.02 -0.05 -0.08 -0.04 7.38 7.23 1x0mA1 PHE 140 HZ 0.02 -0.10 -0.08 -0.04 7.32 7.13 1x0mA1 LEU 141 H -0.08 0.32 -0.12 -0.55 8.37 7.94 1x0mA1 LEU 141 HA -0.01 0.09 1.03 -0.75 4.35 4.71 1x0mA1 LEU 141 HB2 -0.11 0.34 0.26 -0.04 1.64 2.09 1x0mA1 LEU 141 HB3 -0.00 0.07 -0.08 -0.04 1.64 1.58 1x0mA1 LEU 141 HG -0.16 -0.11 -0.06 -0.04 1.64 1.28 1x0mA1 LEU 141 HD13 -0.27 -0.02 -0.04 -0.04 0.93 0.55 1x0mA1 LEU 141 HD23 -0.16 0.01 -0.22 -0.04 0.89 0.48 1x0mA1 ASN 142 H 0.00 0.11 0.22 -0.55 8.53 8.31 1x0mA1 ASN 142 HA 0.03 0.17 0.75 -0.75 4.76 4.95 1x0mA1 ASN 142 HB2 0.00 -0.07 0.07 -0.04 2.88 2.84 1x0mA1 ASN 142 HB3 0.00 0.06 0.02 -0.04 2.79 2.83 1x0mA1 ASN 142 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 1x0mA1 ASN 142 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1x0mA1 PRO 143 HA -0.02 0.32 0.49 -0.51 4.44 4.72 1x0mA1 PRO 143 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.25 1x0mA1 PRO 143 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 1x0mA1 PRO 143 HG2 -0.01 -0.01 0.14 -0.04 2.03 2.11 1x0mA1 PRO 143 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 1x0mA1 PRO 143 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 1x0mA1 PRO 143 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 1x0mA1 GLY 144 H -0.05 0.72 0.40 -0.55 8.43 8.96 1x0mA1 GLY 144 HA2 -0.04 -0.04 0.36 -0.51 4.01 3.78 1x0mA1 GLY 144 HA3 -0.03 0.11 0.79 -0.51 4.01 4.37 1x0mA1 ASP 145 H -0.04 0.65 0.02 -0.55 8.40 8.48 1x0mA1 ASP 145 HA -0.03 0.05 0.53 -0.75 4.63 4.43 1x0mA1 ASP 145 HB2 -0.05 0.07 0.18 -0.04 2.71 2.87 1x0mA1 ASP 145 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.59 1x0mA1 ILE 146 H -0.04 0.18 0.29 -0.55 8.25 8.13 1x0mA1 ILE 146 HA -0.07 0.30 0.82 -0.75 4.18 4.47 1x0mA1 ILE 146 HB -0.04 0.00 0.28 -0.04 1.89 2.09 1x0mA1 ILE 146 HG12 -0.02 0.01 -0.03 -0.04 1.49 1.41 1x0mA1 ILE 146 HG13 -0.03 0.04 0.13 -0.04 1.21 1.31 1x0mA1 ILE 146 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1x0mA1 ILE 146 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 1x0mA1 VAL 147 H -0.09 0.85 0.39 -0.55 8.24 8.85 1x0mA1 VAL 147 HA -0.12 0.17 1.08 -0.75 4.13 4.51 1x0mA1 VAL 147 HB -0.06 -0.01 -0.00 -0.04 2.12 2.00 1x0mA1 VAL 147 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.63 1x0mA1 VAL 147 HG23 -0.30 0.02 -0.19 -0.04 0.95 0.43 1x0mA1 VAL 148 H -0.10 0.75 0.43 -0.55 8.24 8.77 1x0mA1 VAL 148 HA -0.01 0.25 0.96 -0.75 4.13 4.58 1x0mA1 VAL 148 HB -0.21 -0.07 0.23 -0.04 2.12 2.03 1x0mA1 VAL 148 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.66 1x0mA1 VAL 148 HG23 -0.20 0.01 -0.09 -0.04 0.95 0.63 1x0mA1 VAL 149 H 0.02 0.67 0.39 -0.55 8.24 8.77 1x0mA1 VAL 149 HA 0.09 0.26 0.93 -0.75 4.13 4.66 1x0mA1 VAL 149 HB 0.09 0.02 -0.22 -0.04 2.12 1.97 1x0mA1 VAL 149 HG13 -0.12 0.07 -0.18 -0.04 0.97 0.70 1x0mA1 VAL 149 HG23 0.15 -0.01 0.04 -0.04 0.95 1.09 1x0mA1 GLU 150 H -0.01 0.09 0.22 -0.55 8.60 8.35 1x0mA1 GLU 150 HA -0.06 0.20 0.65 -0.75 4.29 4.34 1x0mA1 GLU 150 HB2 -0.10 -0.04 0.19 -0.04 2.09 2.09 1x0mA1 GLU 150 HB3 -0.12 0.03 0.10 -0.04 1.99 1.97 1x0mA1 GLU 150 HG2 -0.09 -0.01 0.02 -0.04 2.34 2.23 1x0mA1 GLU 150 HG3 -0.08 0.06 0.08 -0.04 2.34 2.37 1x0mA1 ALA 151 H -0.08 0.38 0.07 -0.55 8.40 8.22 1x0mA1 ALA 151 HA -0.24 0.06 0.66 -0.75 4.34 4.06 1x0mA1 ALA 151 HB3 0.15 -0.02 -0.14 -0.04 1.41 1.36 1x0mA1 PRO 152 HA -0.78 0.15 0.25 -0.51 4.44 3.55 1x0mA1 PRO 152 HB2 -0.64 0.06 0.04 -0.04 2.28 1.70 1x0mA1 PRO 152 HB3 -0.86 0.03 -0.03 -0.04 2.02 1.11 1x0mA1 PRO 152 HG2 -0.91 -0.09 -0.13 -0.04 2.03 0.86 1x0mA1 PRO 152 HG3 -2.02 0.04 -0.05 -0.04 2.03 -0.04 1x0mA1 PRO 152 HD2 -0.39 0.08 0.25 -0.04 3.68 3.58 1x0mA1 PRO 152 HD3 -0.13 0.10 0.16 -0.04 3.65 3.74 1x0mA1 THR 153 H -0.21 0.64 0.29 -0.55 8.28 8.45 1x0mA1 THR 153 HA -0.14 0.08 0.69 -0.75 4.39 4.27 1x0mA1 THR 153 HB -0.06 0.33 -0.17 -0.04 4.32 4.37 1x0mA1 THR 153 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.91 1x0mA1 TYR 154 H 0.24 0.09 0.15 -0.55 8.29 8.22 1x0mA1 TYR 154 HA 0.03 0.11 0.43 -0.75 4.56 4.37 1x0mA1 TYR 154 HB2 0.13 0.06 0.21 -0.04 3.06 3.42 1x0mA1 TYR 154 HB3 0.15 -0.13 0.18 -0.04 2.98 3.14 1x0mA1 TYR 154 HD2 0.07 -0.19 -0.04 -0.04 7.15 6.94 1x0mA1 TYR 154 HE2 0.09 0.02 0.00 -0.04 6.85 6.93 1x0mA1 LEU 155 H 0.21 0.21 0.22 -0.55 8.37 8.46 1x0mA1 LEU 155 HA 0.05 0.17 0.29 -0.75 4.35 4.10 1x0mA1 LEU 155 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 1x0mA1 LEU 155 HB3 0.08 -0.08 0.06 -0.04 1.64 1.66 1x0mA1 LEU 155 HG -0.03 -0.05 -0.16 -0.04 1.64 1.36 1x0mA1 LEU 155 HD13 -0.13 0.07 0.05 -0.04 0.93 0.89 1x0mA1 LEU 155 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.57 1x0mA1 ALA 156 H 0.44 0.05 -0.29 -0.55 8.40 8.05 1x0mA1 ALA 156 HA 0.01 0.10 0.36 -0.75 4.34 4.06 1x0mA1 ALA 156 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.34 1x0mA1 ALA 157 H -0.05 0.24 -0.22 -0.55 8.40 7.83 1x0mA1 ALA 157 HA -0.62 0.02 0.34 -0.75 4.34 3.33 1x0mA1 ALA 157 HB3 -0.63 0.03 0.02 -0.04 1.41 0.79 1x0mA1 LEU 158 H -0.08 0.28 -0.27 -0.55 8.37 7.75 1x0mA1 LEU 158 HA 0.04 0.05 0.33 -0.75 4.35 4.01 1x0mA1 LEU 158 HB2 -0.04 0.14 0.07 -0.04 1.64 1.76 1x0mA1 LEU 158 HB3 -0.06 0.05 -0.04 -0.04 1.64 1.56 1x0mA1 LEU 158 HG -0.07 -0.03 -0.16 -0.04 1.64 1.34 1x0mA1 LEU 158 HD13 -0.09 0.02 -0.26 -0.04 0.93 0.56 1x0mA1 LEU 158 HD23 -0.40 -0.01 -0.12 -0.04 0.89 0.32 1x0mA1 GLN 159 H -0.05 0.34 -0.21 -0.55 8.47 8.01 1x0mA1 GLN 159 HA 0.01 0.06 0.37 -0.75 4.36 4.05 1x0mA1 GLN 159 HB2 -0.05 0.10 0.17 -0.04 2.15 2.33 1x0mA1 GLN 159 HB3 -0.03 -0.01 -0.02 -0.04 2.02 1.92 1x0mA1 GLN 159 HG2 -0.02 0.11 0.02 -0.04 2.40 2.47 1x0mA1 GLN 159 HG3 -0.02 -0.13 -0.03 -0.04 2.39 2.17 1x0mA1 GLN 159 HE21 -0.02 0.06 0.00 -0.04 6.97 6.97 1x0mA1 GLN 159 HE22 -0.02 -0.07 -0.01 -0.04 7.69 7.55 1x0mA1 ALA 160 H -0.17 0.44 -0.14 -0.55 8.40 7.98 1x0mA1 ALA 160 HA -0.03 0.04 0.39 -0.75 4.34 3.99 1x0mA1 ALA 160 HB3 -0.33 -0.02 -0.03 -0.04 1.41 0.99 1x0mA1 PHE 161 H -0.09 0.50 -0.13 -0.55 8.34 8.07 1x0mA1 PHE 161 HA 0.33 0.12 0.56 -0.75 4.62 4.88 1x0mA1 PHE 161 HB2 0.21 0.04 0.01 -0.04 3.15 3.38 1x0mA1 PHE 161 HB3 0.12 0.01 -0.05 -0.04 3.06 3.10 1x0mA1 PHE 161 HD2 0.06 0.02 -0.13 -0.04 7.28 7.19 1x0mA1 PHE 161 HE2 -0.21 -0.02 -0.04 -0.04 7.38 7.06 1x0mA1 PHE 161 HZ -0.12 -0.08 -0.07 -0.04 7.32 7.01 1x0mA1 ASN 162 H 0.22 0.50 -0.16 -0.55 8.53 8.54 1x0mA1 ASN 162 HA 0.14 0.04 0.35 -0.75 4.76 4.53 1x0mA1 ASN 162 HB2 0.11 0.12 0.13 -0.04 2.88 3.20 1x0mA1 ASN 162 HB3 0.09 -0.03 -0.03 -0.04 2.79 2.79 1x0mA1 ASN 162 HD21 0.13 -0.02 -0.02 -0.04 7.03 7.08 1x0mA1 ASN 162 HD22 0.09 -0.00 -0.02 -0.04 7.74 7.76 1x0mA1 PHE 163 H 0.16 0.23 -0.45 -0.55 8.34 7.72 1x0mA1 PHE 163 HA -0.15 0.03 0.39 -0.75 4.62 4.13 1x0mA1 PHE 163 HB2 -0.20 -0.02 0.07 -0.04 3.15 2.96 1x0mA1 PHE 163 HB3 -0.66 0.11 0.02 -0.04 3.06 2.49 1x0mA1 PHE 163 HD2 -0.82 0.05 -0.08 -0.04 7.28 6.38 1x0mA1 PHE 163 HE2 -0.11 -0.03 -0.05 -0.04 7.38 7.15 1x0mA1 PHE 163 HZ -0.07 -0.04 -0.01 -0.04 7.32 7.16 1x0mA1 TYR 164 H 0.09 0.42 -0.32 -0.55 8.29 7.93 1x0mA1 TYR 164 HA -0.10 0.12 0.58 -0.75 4.56 4.40 1x0mA1 TYR 164 HB2 0.06 0.00 0.04 -0.04 3.06 3.12 1x0mA1 TYR 164 HB3 0.02 0.11 0.03 -0.04 2.98 3.09 1x0mA1 TYR 164 HD2 0.19 0.04 0.03 -0.04 7.15 7.37 1x0mA1 TYR 164 HE2 0.21 0.00 -0.00 -0.04 6.85 7.02 1x0mA1 GLU 165 H -0.07 0.37 -0.60 -0.55 8.60 7.75 1x0mA1 GLU 165 HA -0.06 0.08 0.31 -0.75 4.29 3.86 1x0mA1 GLU 165 HB2 -0.07 0.01 -0.04 -0.04 2.09 1.95 1x0mA1 GLU 165 HB3 -0.06 -0.06 0.15 -0.04 1.99 1.98 1x0mA1 GLU 165 HG2 -0.09 0.02 0.04 -0.04 2.34 2.27 1x0mA1 GLU 165 HG3 -0.18 0.14 -0.14 -0.04 2.34 2.12 1x0mA1 PRO 166 HA -0.13 0.11 0.60 -0.51 4.44 4.50 1x0mA1 PRO 166 HB2 -0.34 0.01 -0.07 -0.04 2.28 1.84 1x0mA1 PRO 166 HB3 -0.17 0.02 -0.08 -0.04 2.02 1.74 1x0mA1 PRO 166 HG2 -0.94 -0.06 -0.23 -0.04 2.03 0.75 1x0mA1 PRO 166 HG3 -0.18 -0.07 -0.19 -0.04 2.03 1.55 1x0mA1 PRO 166 HD2 -0.10 0.01 0.00 -0.04 3.68 3.54 1x0mA1 PRO 166 HD3 0.03 0.24 -0.26 -0.04 3.65 3.62 1x0mA1 GLN 167 H -0.16 0.85 0.10 -0.55 8.47 8.72 1x0mA1 GLN 167 HA -0.09 0.09 0.73 -0.75 4.36 4.33 1x0mA1 GLN 167 HB2 -0.05 0.17 -0.06 -0.04 2.15 2.16 1x0mA1 GLN 167 HB3 -0.04 -0.11 -0.02 -0.04 2.02 1.81 1x0mA1 GLN 167 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 1x0mA1 GLN 167 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.36 1x0mA1 GLN 167 HE21 0.13 0.11 -0.03 -0.04 6.97 7.14 1x0mA1 GLN 167 HE22 0.12 -0.10 0.05 -0.04 7.69 7.72 1x0mA1 TYR 168 H 0.09 0.16 0.09 -0.55 8.29 8.07 1x0mA1 TYR 168 HA -0.01 0.33 0.92 -0.75 4.56 5.04 1x0mA1 TYR 168 HB2 -0.12 0.00 0.02 -0.04 3.06 2.92 1x0mA1 TYR 168 HB3 -0.15 -0.10 -0.13 -0.04 2.98 2.56 1x0mA1 TYR 168 HD2 -0.03 0.08 -0.09 -0.04 7.15 7.07 1x0mA1 TYR 168 HE2 0.07 -0.00 -0.12 -0.04 6.85 6.76 1x0mA1 ILE 169 H 0.14 0.58 0.32 -0.55 8.25 8.74 1x0mA1 ILE 169 HA 0.17 0.13 0.82 -0.75 4.18 4.55 1x0mA1 ILE 169 HB 0.01 -0.01 0.04 -0.04 1.89 1.88 1x0mA1 ILE 169 HG12 0.06 0.04 -0.03 -0.04 1.49 1.52 1x0mA1 ILE 169 HG13 0.05 0.03 -0.44 -0.04 1.21 0.81 1x0mA1 ILE 169 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.68 1x0mA1 ILE 169 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 1x0mA1 GLN 170 H 0.16 0.17 0.06 -0.55 8.47 8.31 1x0mA1 GLN 170 HA 0.01 0.36 0.79 -0.75 4.36 4.77 1x0mA1 GLN 170 HB2 0.15 0.01 0.02 -0.04 2.15 2.29 1x0mA1 GLN 170 HB3 0.08 -0.02 -0.17 -0.04 2.02 1.87 1x0mA1 GLN 170 HG2 -0.10 0.05 -0.12 -0.04 2.40 2.18 1x0mA1 GLN 170 HG3 0.05 0.08 -0.09 -0.04 2.39 2.39 1x0mA1 GLN 170 HE21 0.26 -0.10 -0.07 -0.04 6.97 7.02 1x0mA1 GLN 170 HE22 0.26 0.13 -0.06 -0.04 7.69 7.99 1x0mA1 ILE 171 H -0.01 0.53 0.25 -0.55 8.25 8.46 1x0mA1 ILE 171 HA 0.00 0.22 0.86 -0.75 4.18 4.51 1x0mA1 ILE 171 HB -0.05 -0.08 0.05 -0.04 1.89 1.77 1x0mA1 ILE 171 HG12 -0.04 0.08 -0.26 -0.04 1.49 1.22 1x0mA1 ILE 171 HG13 -0.08 -0.06 -0.14 -0.04 1.21 0.90 1x0mA1 ILE 171 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1x0mA1 ILE 171 HD13 -0.04 0.03 -0.25 -0.04 0.88 0.58 1x0mA1 PRO 172 HA 0.04 0.20 0.57 -0.51 4.44 4.74 1x0mA1 PRO 172 HB2 0.05 0.10 0.03 -0.04 2.28 2.41 1x0mA1 PRO 172 HB3 0.08 0.04 0.11 -0.04 2.02 2.21 1x0mA1 PRO 172 HG2 0.02 -0.05 0.07 -0.04 2.03 2.03 1x0mA1 PRO 172 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 1x0mA1 PRO 172 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 1x0mA1 PRO 172 HD3 0.05 0.21 0.09 -0.04 3.65 3.95 1x0mA1 LEU 173 H 0.01 0.33 0.25 -0.55 8.37 8.42 1x0mA1 LEU 173 HA -0.03 0.13 0.78 -0.75 4.35 4.48 1x0mA1 LEU 173 HB2 -0.09 0.04 -0.04 -0.04 1.64 1.51 1x0mA1 LEU 173 HB3 -0.07 -0.04 -0.10 -0.04 1.64 1.39 1x0mA1 LEU 173 HG -0.12 0.05 -0.19 -0.04 1.64 1.34 1x0mA1 LEU 173 HD13 -0.24 0.00 -0.14 -0.04 0.93 0.51 1x0mA1 LEU 173 HD23 -0.09 -0.04 -0.20 -0.04 0.89 0.52 1x0mA1 ASP 174 H -0.01 0.51 0.15 -0.55 8.40 8.51 1x0mA1 ASP 174 HA 0.03 0.25 0.71 -0.75 4.63 4.87 1x0mA1 ASP 174 HB2 0.02 -0.01 0.17 -0.04 2.71 2.84 1x0mA1 ASP 174 HB3 0.02 0.08 -0.09 -0.04 2.70 2.67 1x0mA1 ASP 175 H 0.02 0.21 0.12 -0.55 8.40 8.21 1x0mA1 ASP 175 HA 0.03 0.11 0.42 -0.75 4.63 4.43 1x0mA1 ASP 175 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 1x0mA1 ASP 175 HB3 0.02 0.06 0.18 -0.04 2.70 2.91 1x0mA1 GLU 176 H 0.01 -0.02 -0.69 -0.55 8.60 7.36 1x0mA1 GLU 176 HA 0.01 0.35 0.99 -0.75 4.29 4.89 1x0mA1 GLU 176 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 1x0mA1 GLU 176 HB3 0.01 -0.13 0.26 -0.04 1.99 2.09 1x0mA1 GLU 176 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 1x0mA1 GLU 176 HG3 0.01 -0.02 -0.30 -0.04 2.34 2.00 1x0mA1 GLY 177 H -0.01 0.39 -0.23 -0.55 8.43 8.04 1x0mA1 GLY 177 HA2 -0.05 0.03 0.09 -0.51 4.01 3.57 1x0mA1 GLY 177 HA3 -0.04 0.06 0.38 -0.51 4.01 3.90 1x0mA1 MET 178 H -0.06 0.07 0.09 -0.55 8.47 8.03 1x0mA1 MET 178 HA -0.05 0.18 0.36 -0.75 4.52 4.26 1x0mA1 MET 178 HB2 -0.07 -0.01 0.05 -0.04 2.15 2.08 1x0mA1 MET 178 HB3 -0.06 -0.05 0.05 -0.04 2.03 1.93 1x0mA1 MET 178 HG2 -0.07 -0.06 -0.60 -0.04 2.63 1.86 1x0mA1 MET 178 HG3 -0.06 0.13 -0.14 -0.04 2.56 2.45 1x0mA1 MET 178 HE3 -0.09 -0.02 -0.12 -0.04 2.10 1.83 1x0mA1 LYS 179 H -0.02 0.66 0.20 -0.55 8.42 8.71 1x0mA1 LYS 179 HA 0.01 0.07 0.62 -0.75 4.32 4.26 1x0mA1 LYS 179 HB2 0.00 0.11 0.20 -0.04 1.87 2.14 1x0mA1 LYS 179 HB3 0.02 -0.10 0.10 -0.04 1.79 1.76 1x0mA1 LYS 179 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 1x0mA1 LYS 179 HG3 0.00 0.04 -0.09 -0.04 1.46 1.37 1x0mA1 LYS 179 HD2 0.02 0.03 -0.32 -0.04 1.69 1.39 1x0mA1 LYS 179 HD3 0.02 0.05 -0.22 -0.04 1.68 1.49 1x0mA1 LYS 179 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1x0mA1 LYS 179 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1x0mA1 VAL 180 H -0.03 0.38 0.06 -0.55 8.24 8.11 1x0mA1 VAL 180 HA -0.16 0.08 0.31 -0.75 4.13 3.60 1x0mA1 VAL 180 HB -0.26 -0.01 0.04 -0.04 2.12 1.85 1x0mA1 VAL 180 HG13 -0.73 0.01 -0.13 -0.04 0.97 0.07 1x0mA1 VAL 180 HG23 -0.08 0.10 0.02 -0.04 0.95 0.95 1x0mA1 GLU 181 H 0.05 0.09 -0.29 -0.55 8.60 7.91 1x0mA1 GLU 181 HA 0.17 0.11 0.38 -0.75 4.29 4.20 1x0mA1 GLU 181 HB2 0.12 0.08 0.02 -0.04 2.09 2.27 1x0mA1 GLU 181 HB3 0.21 0.01 0.05 -0.04 1.99 2.21 1x0mA1 GLU 181 HG2 0.05 0.05 -0.15 -0.04 2.34 2.25 1x0mA1 GLU 181 HG3 0.06 0.08 -0.06 -0.04 2.34 2.38 1x0mA1 ILE 182 H -0.00 0.27 -0.26 -0.55 8.25 7.71 1x0mA1 ILE 182 HA 0.01 0.09 0.47 -0.75 4.18 3.99 1x0mA1 ILE 182 HB -0.01 0.17 0.11 -0.04 1.89 2.12 1x0mA1 ILE 182 HG12 0.02 0.03 0.02 -0.04 1.49 1.51 1x0mA1 ILE 182 HG13 0.02 -0.11 0.02 -0.04 1.21 1.09 1x0mA1 ILE 182 HG23 0.00 0.01 -0.02 -0.04 0.93 0.88 1x0mA1 ILE 182 HD13 0.02 0.02 0.03 -0.04 0.88 0.90 1x0mA1 LEU 183 H -0.08 0.18 -0.38 -0.55 8.37 7.55 1x0mA1 LEU 183 HA -0.09 0.08 0.39 -0.75 4.35 3.98 1x0mA1 LEU 183 HB2 -0.12 -0.04 0.02 -0.04 1.64 1.46 1x0mA1 LEU 183 HB3 -0.17 0.21 0.15 -0.04 1.64 1.79 1x0mA1 LEU 183 HG -0.14 0.02 -0.31 -0.04 1.64 1.17 1x0mA1 LEU 183 HD13 -0.18 -0.00 -0.07 -0.04 0.93 0.64 1x0mA1 LEU 183 HD23 -0.13 -0.00 -0.09 -0.04 0.89 0.62 1x0mA1 GLU 184 H -0.09 0.45 -0.09 -0.55 8.60 8.32 1x0mA1 GLU 184 HA -0.09 0.05 0.34 -0.75 4.29 3.83 1x0mA1 GLU 184 HB2 0.06 -0.01 0.09 -0.04 2.09 2.19 1x0mA1 GLU 184 HB3 0.09 0.11 0.09 -0.04 1.99 2.24 1x0mA1 GLU 184 HG2 0.12 0.01 -0.15 -0.04 2.34 2.28 1x0mA1 GLU 184 HG3 0.17 0.00 0.04 -0.04 2.34 2.51 1x0mA1 GLU 185 H -0.01 0.28 -0.45 -0.55 8.60 7.88 1x0mA1 GLU 185 HA 0.01 0.03 0.40 -0.75 4.29 3.98 1x0mA1 GLU 185 HB2 -0.00 0.18 0.20 -0.04 2.09 2.43 1x0mA1 GLU 185 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 1x0mA1 GLU 185 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1x0mA1 GLU 185 HG3 0.03 0.22 0.10 -0.04 2.34 2.65 1x0mA1 LYS 186 H -0.05 0.54 -0.06 -0.55 8.42 8.29 1x0mA1 LYS 186 HA -0.03 0.03 0.46 -0.75 4.32 4.03 1x0mA1 LYS 186 HB2 -0.07 0.06 0.09 -0.04 1.87 1.91 1x0mA1 LYS 186 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1x0mA1 LYS 186 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1x0mA1 LYS 186 HG3 -0.02 0.20 0.07 -0.04 1.46 1.66 1x0mA1 LYS 186 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 1x0mA1 LYS 186 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1x0mA1 LYS 186 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1x0mA1 LYS 186 HE3 0.03 0.05 0.04 -0.04 2.99 3.07 1x0mA1 LEU 187 H -0.16 0.56 -0.26 -0.55 8.37 7.97 1x0mA1 LEU 187 HA -0.23 0.03 0.43 -0.75 4.35 3.83 1x0mA1 LEU 187 HB2 -0.49 0.07 0.13 -0.04 1.64 1.32 1x0mA1 LEU 187 HB3 -1.49 0.01 -0.02 -0.04 1.64 0.10 1x0mA1 LEU 187 HG -0.25 0.08 -0.07 -0.04 1.64 1.35 1x0mA1 LEU 187 HD13 -0.17 -0.03 -0.17 -0.04 0.93 0.52 1x0mA1 LEU 187 HD23 -0.26 0.00 -0.06 -0.04 0.89 0.53 1x0mA1 LYS 188 H -0.07 0.55 -0.12 -0.55 8.42 8.23 1x0mA1 LYS 188 HA 0.15 0.05 0.49 -0.75 4.32 4.26 1x0mA1 LYS 188 HB2 0.04 0.12 0.18 -0.04 1.87 2.16 1x0mA1 LYS 188 HB3 0.07 -0.05 0.01 -0.04 1.79 1.78 1x0mA1 LYS 188 HG2 0.20 -0.02 0.03 -0.04 1.46 1.63 1x0mA1 LYS 188 HG3 0.13 0.13 0.06 -0.04 1.46 1.74 1x0mA1 LYS 188 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 1x0mA1 LYS 188 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1x0mA1 LYS 188 HE2 0.12 0.01 -0.02 -0.04 2.99 3.06 1x0mA1 LYS 188 HE3 0.15 -0.02 -0.04 -0.04 2.99 3.03 1x0mA1 GLU 189 H -0.01 0.42 -0.20 -0.55 8.60 8.26 1x0mA1 GLU 189 HA 0.02 0.02 0.40 -0.75 4.29 3.97 1x0mA1 GLU 189 HB2 -0.00 0.15 0.16 -0.04 2.09 2.35 1x0mA1 GLU 189 HB3 -0.01 0.09 0.10 -0.04 1.99 2.13 1x0mA1 GLU 189 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1x0mA1 GLU 189 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1x0mA1 LEU 190 H -0.02 0.53 -0.20 -0.55 8.37 8.14 1x0mA1 LEU 190 HA 0.01 0.02 0.37 -0.75 4.35 4.00 1x0mA1 LEU 190 HB2 -0.03 0.09 0.08 -0.04 1.64 1.75 1x0mA1 LEU 190 HB3 0.01 -0.02 -0.26 -0.04 1.64 1.32 1x0mA1 LEU 190 HG -0.03 0.13 0.01 -0.04 1.64 1.71 1x0mA1 LEU 190 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.60 1x0mA1 LEU 190 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 1x0mA1 LYS 191 H 0.05 0.44 -0.19 -0.55 8.42 8.17 1x0mA1 LYS 191 HA 0.08 0.18 0.49 -0.75 4.32 4.31 1x0mA1 LYS 191 HB2 0.24 0.10 0.19 -0.04 1.87 2.36 1x0mA1 LYS 191 HB3 0.13 0.07 0.16 -0.04 1.79 2.11 1x0mA1 LYS 191 HG2 0.07 -0.05 -0.06 -0.04 1.46 1.39 1x0mA1 LYS 191 HG3 0.11 0.03 0.07 -0.04 1.46 1.62 1x0mA1 LYS 191 HD2 0.14 0.01 0.01 -0.04 1.69 1.80 1x0mA1 LYS 191 HD3 0.11 -0.02 -0.00 -0.04 1.68 1.73 1x0mA1 LYS 191 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.94 1x0mA1 LYS 191 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1x0mA1 SER 192 H 0.04 0.43 -0.33 -0.55 8.46 8.06 1x0mA1 SER 192 HA 0.03 -0.00 0.42 -0.75 4.49 4.19 1x0mA1 SER 192 HB2 0.02 -0.10 0.12 -0.04 3.95 3.96 1x0mA1 SER 192 HB3 0.03 0.03 0.14 -0.04 3.93 4.09 1x0mA1 GLN 193 H 0.03 0.39 -0.66 -0.55 8.47 7.68 1x0mA1 GLN 193 HA 0.02 0.09 0.77 -0.75 4.36 4.48 1x0mA1 GLN 193 HB2 0.01 0.11 0.14 -0.04 2.15 2.38 1x0mA1 GLN 193 HB3 0.01 -0.07 0.16 -0.04 2.02 2.08 1x0mA1 GLN 193 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.30 1x0mA1 GLN 193 HG3 0.01 0.06 -0.11 -0.04 2.39 2.32 1x0mA1 GLN 193 HE21 0.00 -0.09 -0.10 -0.04 6.97 6.73 1x0mA1 GLN 193 HE22 0.01 0.09 -0.08 -0.04 7.69 7.66 1x0mA1 GLY 194 H 0.03 0.53 -0.30 -0.55 8.43 8.14 1x0mA1 GLY 194 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1x0mA1 GLY 194 HA3 0.02 -0.03 0.43 -0.51 4.01 3.92 1x0mA1 LYS 195 H 0.03 0.44 -0.14 -0.55 8.42 8.20 1x0mA1 LYS 195 HA 0.03 0.18 0.88 -0.75 4.32 4.65 1x0mA1 LYS 195 HB2 0.01 0.05 -0.12 -0.04 1.87 1.77 1x0mA1 LYS 195 HB3 0.01 -0.07 -0.13 -0.04 1.79 1.56 1x0mA1 LYS 195 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 1x0mA1 LYS 195 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 1x0mA1 LYS 195 HD2 0.00 0.02 0.08 -0.04 1.69 1.75 1x0mA1 LYS 195 HD3 0.01 0.04 0.17 -0.04 1.68 1.85 1x0mA1 LYS 195 HE2 0.02 0.07 0.23 -0.04 2.99 3.27 1x0mA1 LYS 195 HE3 0.01 0.03 0.09 -0.04 2.99 3.08 1x0mA1 LYS 196 H 0.03 0.24 0.17 -0.55 8.42 8.31 1x0mA1 LYS 196 HA 0.06 0.11 0.65 -0.75 4.32 4.39 1x0mA1 LYS 196 HB2 0.13 0.10 0.12 -0.04 1.87 2.18 1x0mA1 LYS 196 HB3 0.09 0.03 -0.23 -0.04 1.79 1.64 1x0mA1 LYS 196 HG2 0.05 -0.09 -0.06 -0.04 1.46 1.32 1x0mA1 LYS 196 HG3 0.06 0.02 -0.38 -0.04 1.46 1.11 1x0mA1 LYS 196 HD2 0.06 -0.05 -0.05 -0.04 1.69 1.61 1x0mA1 LYS 196 HD3 0.05 -0.07 -0.04 -0.04 1.68 1.58 1x0mA1 LYS 196 HE2 0.13 0.10 0.08 -0.04 2.99 3.25 1x0mA1 LYS 196 HE3 0.08 -0.07 0.07 -0.04 2.99 3.03 1x0mA1 VAL 197 H 0.07 0.19 0.11 -0.55 8.24 8.07 1x0mA1 VAL 197 HA -0.05 0.08 0.73 -0.75 4.13 4.13 1x0mA1 VAL 197 HB -0.13 0.03 -0.01 -0.04 2.12 1.97 1x0mA1 VAL 197 HG13 -0.30 -0.02 -0.31 -0.04 0.97 0.30 1x0mA1 VAL 197 HG23 -0.14 -0.01 -0.15 -0.04 0.95 0.61 1x0mA1 LYS 198 H -0.06 0.51 0.35 -0.55 8.42 8.67 1x0mA1 LYS 198 HA 0.03 0.19 0.77 -0.75 4.32 4.56 1x0mA1 LYS 198 HB2 -0.05 0.07 0.22 -0.04 1.87 2.06 1x0mA1 LYS 198 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.65 1x0mA1 LYS 198 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1x0mA1 LYS 198 HG3 0.00 -0.02 0.08 -0.04 1.46 1.49 1x0mA1 LYS 198 HD2 0.08 0.02 0.03 -0.04 1.69 1.78 1x0mA1 LYS 198 HD3 0.06 -0.02 0.11 -0.04 1.68 1.78 1x0mA1 LYS 198 HE2 0.10 -0.04 0.06 -0.04 2.99 3.07 1x0mA1 LYS 198 HE3 0.05 -0.03 0.04 -0.04 2.99 3.01 1x0mA1 VAL 199 H -0.13 0.35 0.31 -0.55 8.24 8.22 1x0mA1 VAL 199 HA -0.09 0.30 1.10 -0.75 4.13 4.68 1x0mA1 VAL 199 HB -0.22 -0.04 0.00 -0.04 2.12 1.83 1x0mA1 VAL 199 HG13 -0.10 -0.03 -0.29 -0.04 0.97 0.51 1x0mA1 VAL 199 HG23 -0.26 0.01 -0.25 -0.04 0.95 0.41 1x0mA1 VAL 200 H -0.08 0.79 0.36 -0.55 8.24 8.77 1x0mA1 VAL 200 HA -0.16 0.15 1.06 -0.75 4.13 4.43 1x0mA1 VAL 200 HB -0.09 -0.03 0.14 -0.04 2.12 2.10 1x0mA1 VAL 200 HG13 -0.13 -0.03 -0.20 -0.04 0.97 0.58 1x0mA1 VAL 200 HG23 -0.97 0.01 -0.18 -0.04 0.95 -0.23 1x0mA1 TYR 201 H 0.09 0.90 0.33 -0.55 8.29 9.05 1x0mA1 TYR 201 HA 0.00 0.16 1.11 -0.75 4.56 5.08 1x0mA1 TYR 201 HB2 0.15 0.02 -0.00 -0.04 3.06 3.19 1x0mA1 TYR 201 HB3 0.11 0.08 0.17 -0.04 2.98 3.29 1x0mA1 TYR 201 HD2 0.08 0.01 -0.03 -0.04 7.15 7.16 1x0mA1 TYR 201 HE2 -0.02 -0.09 -0.03 -0.04 6.85 6.66 1x0mA1 THR 202 H -0.46 0.69 0.43 -0.55 8.28 8.38 1x0mA1 THR 202 HA -0.34 0.09 0.91 -0.75 4.39 4.30 1x0mA1 THR 202 HB -0.16 -0.08 -0.02 -0.04 4.32 4.02 1x0mA1 THR 202 HG23 -0.10 0.01 -0.36 -0.04 1.22 0.73 1x0mA1 VAL 203 H -0.21 0.21 0.08 -0.55 8.24 7.77 1x0mA1 VAL 203 HA -0.17 0.39 0.96 -0.75 4.13 4.56 1x0mA1 VAL 203 HB -0.03 -0.05 0.29 -0.04 2.12 2.28 1x0mA1 VAL 203 HG13 0.13 0.06 0.09 -0.04 0.97 1.21 1x0mA1 VAL 203 HG23 0.02 -0.01 0.03 -0.04 0.95 0.94 1x0mA1 PRO 204 HA -0.10 0.02 0.53 -0.51 4.44 4.39 1x0mA1 PRO 204 HB2 -0.08 0.09 0.05 -0.04 2.28 2.29 1x0mA1 PRO 204 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 1x0mA1 PRO 204 HG2 -0.09 0.06 -0.02 -0.04 2.03 1.93 1x0mA1 PRO 204 HG3 -0.07 -0.01 0.00 -0.04 2.03 1.92 1x0mA1 PRO 204 HD2 -0.13 0.30 0.15 -0.04 3.68 3.96 1x0mA1 PRO 204 HD3 -0.15 0.13 -0.35 -0.04 3.65 3.24 1x0mA1 THR 205 H -0.11 0.18 -0.25 -0.55 8.28 7.55 1x0mA1 THR 205 HA -0.31 0.16 0.95 -0.75 4.39 4.43 1x0mA1 THR 205 HB -0.29 -0.09 -0.05 -0.04 4.32 3.85 1x0mA1 THR 205 HG23 -1.16 0.04 -0.16 -0.04 1.22 -0.09 1x0mA1 PHE 206 H -0.22 0.16 -0.16 -0.55 8.34 7.56 1x0mA1 PHE 206 HA 0.00 0.10 0.01 -0.75 4.62 3.97 1x0mA1 PHE 206 HB2 0.05 -0.06 -0.06 -0.04 3.15 3.04 1x0mA1 PHE 206 HB3 -0.04 0.19 -0.21 -0.04 3.06 2.96 1x0mA1 PHE 206 HD2 0.04 0.02 -0.28 -0.04 7.28 7.03 1x0mA1 PHE 206 HE2 -0.01 0.12 -0.27 -0.04 7.38 7.18 1x0mA1 PHE 206 HZ -0.03 0.10 -0.17 -0.04 7.32 7.17 1x0mA1 GLN 207 H 0.02 0.44 -0.23 -0.55 8.47 8.15 1x0mA1 GLN 207 HA 0.06 0.08 0.21 -0.75 4.36 3.95 1x0mA1 GLN 207 HB2 -0.09 0.25 0.04 -0.04 2.15 2.31 1x0mA1 GLN 207 HB3 -0.16 -0.28 -0.08 -0.04 2.02 1.45 1x0mA1 GLN 207 HG2 -0.15 0.09 -0.20 -0.04 2.40 2.09 1x0mA1 GLN 207 HG3 -0.10 0.06 0.09 -0.04 2.39 2.40 1x0mA1 GLN 207 HE21 -0.23 0.39 -0.02 -0.04 6.97 7.07 1x0mA1 GLN 207 HE22 -0.15 -0.14 0.05 -0.04 7.69 7.42 1x0mA1 ASN 208 H -0.01 0.20 0.16 -0.55 8.53 8.34 1x0mA1 ASN 208 HA -0.41 0.21 0.70 -0.75 4.76 4.50 1x0mA1 ASN 208 HB2 -0.02 0.07 0.09 -0.04 2.88 2.98 1x0mA1 ASN 208 HB3 -0.58 -0.10 0.18 -0.04 2.79 2.25 1x0mA1 ASN 208 HD21 -0.35 0.04 -0.01 -0.04 7.03 6.67 1x0mA1 ASN 208 HD22 -0.31 -0.03 0.01 -0.04 7.74 7.37 1x0mA1 PRO 209 HA -0.79 0.10 0.31 -0.51 4.44 3.55 1x0mA1 PRO 209 HB2 -0.64 0.08 -0.04 -0.04 2.28 1.63 1x0mA1 PRO 209 HB3 -1.62 0.01 -0.01 -0.04 2.02 0.36 1x0mA1 PRO 209 HG2 -1.77 0.06 -0.17 -0.04 2.03 0.11 1x0mA1 PRO 209 HG3 -1.47 0.05 -0.02 -0.04 2.03 0.55 1x0mA1 PRO 209 HD2 -0.70 0.04 0.02 -0.04 3.68 2.99 1x0mA1 PRO 209 HD3 -0.62 0.24 -0.04 -0.04 3.65 3.18 1x0mA1 ALA 210 H -0.67 0.10 -0.32 -0.55 8.40 6.96 1x0mA1 ALA 210 HA -0.64 0.11 0.29 -0.75 4.34 3.35 1x0mA1 ALA 210 HB3 -0.59 0.00 -0.06 -0.04 1.41 0.72 1x0mA1 GLY 211 H -0.11 0.55 -0.34 -0.55 8.43 7.99 1x0mA1 GLY 211 HA2 0.10 0.02 0.11 -0.51 4.01 3.73 1x0mA1 GLY 211 HA3 0.13 0.26 0.34 -0.51 4.01 4.23 1x0mA1 VAL 212 H -0.05 -0.06 -0.36 -0.55 8.24 7.23 1x0mA1 VAL 212 HA 0.07 0.29 0.83 -0.75 4.13 4.56 1x0mA1 VAL 212 HB -0.01 0.11 -0.16 -0.04 2.12 2.02 1x0mA1 VAL 212 HG13 -0.09 -0.03 -0.21 -0.04 0.97 0.59 1x0mA1 VAL 212 HG23 0.01 0.10 -0.06 -0.04 0.95 0.96 1x0mA1 THR 213 H 0.02 0.33 0.09 -0.55 8.28 8.17 1x0mA1 THR 213 HA -0.07 0.26 0.96 -0.75 4.39 4.78 1x0mA1 THR 213 HB 0.01 0.04 0.10 -0.04 4.32 4.43 1x0mA1 THR 213 HG23 -0.13 0.07 -0.06 -0.04 1.22 1.07 1x0mA1 MET 214 H -0.07 0.55 0.27 -0.55 8.47 8.68 1x0mA1 MET 214 HA -0.03 0.24 0.46 -0.75 4.52 4.45 1x0mA1 MET 214 HB2 -0.06 -0.13 0.20 -0.04 2.15 2.13 1x0mA1 MET 214 HB3 -0.05 -0.00 0.13 -0.04 2.03 2.07 1x0mA1 MET 214 HG2 -0.01 0.13 -0.10 -0.04 2.63 2.61 1x0mA1 MET 214 HG3 -0.02 0.02 0.09 -0.04 2.56 2.61 1x0mA1 MET 214 HE3 -0.06 -0.04 -0.01 -0.04 2.10 1.95 1x0mA1 ASN 215 H -0.00 0.27 0.30 -0.55 8.53 8.56 1x0mA1 ASN 215 HA -0.01 0.18 0.56 -0.75 4.76 4.74 1x0mA1 ASN 215 HB2 0.01 -0.04 0.20 -0.04 2.88 3.01 1x0mA1 ASN 215 HB3 0.01 0.14 0.20 -0.04 2.79 3.10 1x0mA1 ASN 215 HD21 0.03 -0.02 0.05 -0.04 7.03 7.06 1x0mA1 ASN 215 HD22 0.02 0.09 0.10 -0.04 7.74 7.90 1x0mA1 GLU 216 H 0.00 0.22 0.20 -0.55 8.60 8.47 1x0mA1 GLU 216 HA -0.00 0.12 0.42 -0.75 4.29 4.08 1x0mA1 GLU 216 HB2 -0.00 0.06 0.20 -0.04 2.09 2.31 1x0mA1 GLU 216 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 1x0mA1 GLU 216 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.24 1x0mA1 GLU 216 HG3 -0.00 0.01 0.09 -0.04 2.34 2.39 1x0mA1 ASP 217 H 0.02 0.12 -0.09 -0.55 8.40 7.90 1x0mA1 ASP 217 HA 0.02 0.12 0.43 -0.75 4.63 4.45 1x0mA1 ASP 217 HB2 0.03 -0.02 0.07 -0.04 2.71 2.74 1x0mA1 ASP 217 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 1x0mA1 ARG 218 H 0.05 0.19 -0.27 -0.55 8.46 7.88 1x0mA1 ARG 218 HA 0.21 0.06 0.54 -0.75 4.34 4.39 1x0mA1 ARG 218 HB2 0.03 0.11 0.13 -0.04 1.90 2.13 1x0mA1 ARG 218 HB3 0.03 0.01 0.06 -0.04 1.80 1.85 1x0mA1 ARG 218 HG2 0.13 -0.10 0.08 -0.04 1.67 1.74 1x0mA1 ARG 218 HG3 0.10 -0.05 0.01 -0.04 1.67 1.68 1x0mA1 ARG 218 HD2 0.03 -0.01 0.09 -0.04 3.22 3.29 1x0mA1 ARG 218 HD3 0.02 0.27 0.08 -0.04 3.22 3.54 1x0mA1 ARG 219 H 0.03 0.37 -0.28 -0.55 8.46 8.03 1x0mA1 ARG 219 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1x0mA1 ARG 219 HB2 0.01 0.17 0.15 -0.04 1.90 2.19 1x0mA1 ARG 219 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.70 1x0mA1 ARG 219 HG2 -0.02 -0.12 -0.04 -0.04 1.67 1.45 1x0mA1 ARG 219 HG3 -0.01 0.19 -0.14 -0.04 1.67 1.68 1x0mA1 ARG 219 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.05 1x0mA1 ARG 219 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 1x0mA1 LYS 220 H 0.05 0.45 -0.06 -0.55 8.42 8.30 1x0mA1 LYS 220 HA 0.04 0.07 0.39 -0.75 4.32 4.07 1x0mA1 LYS 220 HB2 0.05 0.08 0.15 -0.04 1.87 2.10 1x0mA1 LYS 220 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 1x0mA1 LYS 220 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1x0mA1 LYS 220 HG3 0.02 0.08 0.10 -0.04 1.46 1.62 1x0mA1 LYS 220 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1x0mA1 LYS 220 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1x0mA1 LYS 220 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1x0mA1 LYS 220 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1x0mA1 TYR 221 H 0.18 0.47 -0.21 -0.55 8.29 8.17 1x0mA1 TYR 221 HA 0.02 0.03 0.39 -0.75 4.56 4.24 1x0mA1 TYR 221 HB2 0.01 0.15 0.15 -0.04 3.06 3.33 1x0mA1 TYR 221 HB3 0.02 0.04 0.15 -0.04 2.98 3.15 1x0mA1 TYR 221 HD2 0.03 -0.04 0.03 -0.04 7.15 7.12 1x0mA1 TYR 221 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 1x0mA1 LEU 222 H 0.08 0.48 -0.39 -0.55 8.37 7.98 1x0mA1 LEU 222 HA -0.03 -0.01 0.38 -0.75 4.35 3.94 1x0mA1 LEU 222 HB2 -0.00 0.17 0.19 -0.04 1.64 1.96 1x0mA1 LEU 222 HB3 0.03 0.06 0.05 -0.04 1.64 1.75 1x0mA1 LEU 222 HG -0.03 -0.05 -0.03 -0.04 1.64 1.49 1x0mA1 LEU 222 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1x0mA1 LEU 222 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.91 1x0mA1 LEU 223 H 0.05 0.49 -0.14 -0.55 8.37 8.22 1x0mA1 LEU 223 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 1x0mA1 LEU 223 HB2 0.02 0.16 0.15 -0.04 1.64 1.93 1x0mA1 LEU 223 HB3 -0.00 -0.08 0.05 -0.04 1.64 1.57 1x0mA1 LEU 223 HG 0.02 0.15 0.04 -0.04 1.64 1.81 1x0mA1 LEU 223 HD13 0.01 0.03 -0.12 -0.04 0.93 0.80 1x0mA1 LEU 223 HD23 0.01 -0.05 -0.08 -0.04 0.89 0.73 1x0mA1 GLU 224 H 0.08 0.49 -0.21 -0.55 8.60 8.42 1x0mA1 GLU 224 HA 0.01 0.03 0.48 -0.75 4.29 4.05 1x0mA1 GLU 224 HB2 0.18 0.12 0.16 -0.04 2.09 2.50 1x0mA1 GLU 224 HB3 0.09 -0.02 0.02 -0.04 1.99 2.03 1x0mA1 GLU 224 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 1x0mA1 GLU 224 HG3 0.05 0.11 0.03 -0.04 2.34 2.49 1x0mA1 LEU 225 H 0.10 0.47 -0.18 -0.55 8.37 8.20 1x0mA1 LEU 225 HA 0.19 0.03 0.44 -0.75 4.35 4.27 1x0mA1 LEU 225 HB2 0.17 0.15 0.11 -0.04 1.64 2.03 1x0mA1 LEU 225 HB3 0.29 -0.03 -0.02 -0.04 1.64 1.84 1x0mA1 LEU 225 HG 0.10 0.17 0.06 -0.04 1.64 1.93 1x0mA1 LEU 225 HD13 -0.25 -0.03 -0.08 -0.04 0.93 0.53 1x0mA1 LEU 225 HD23 0.26 -0.01 -0.02 -0.04 0.89 1.08 1x0mA1 ALA 226 H -0.15 0.34 -0.34 -0.55 8.40 7.70 1x0mA1 ALA 226 HA -2.24 0.01 0.29 -0.75 4.34 1.65 1x0mA1 ALA 226 HB3 -0.27 0.07 0.06 -0.04 1.41 1.23 1x0mA1 SER 227 H -0.16 0.36 -0.19 -0.55 8.46 7.92 1x0mA1 SER 227 HA -0.14 0.10 0.62 -0.75 4.49 4.33 1x0mA1 SER 227 HB2 -0.07 -0.01 0.07 -0.04 3.95 3.90 1x0mA1 SER 227 HB3 -0.07 -0.07 0.12 -0.04 3.93 3.86 1x0mA1 GLU 228 H -0.09 0.41 -0.08 -0.55 8.60 8.29 1x0mA1 GLU 228 HA -0.14 0.03 0.42 -0.75 4.29 3.84 1x0mA1 GLU 228 HB2 -0.05 0.04 0.14 -0.04 2.09 2.17 1x0mA1 GLU 228 HB3 -0.05 0.01 0.13 -0.04 1.99 2.03 1x0mA1 GLU 228 HG2 -0.51 0.05 -0.08 -0.04 2.34 1.75 1x0mA1 GLU 228 HG3 -0.16 -0.04 0.04 -0.04 2.34 2.14 1x0mA1 TYR 229 H -0.01 0.58 -0.12 -0.55 8.29 8.18 1x0mA1 TYR 229 HA 0.02 0.18 0.80 -0.75 4.56 4.80 1x0mA1 TYR 229 HB2 0.19 0.07 0.01 -0.04 3.06 3.28 1x0mA1 TYR 229 HB3 0.21 -0.04 0.09 -0.04 2.98 3.20 1x0mA1 TYR 229 HD2 0.08 0.07 0.03 -0.04 7.15 7.29 1x0mA1 TYR 229 HE2 0.06 -0.01 -0.08 -0.04 6.85 6.78 1x0mA1 ASP 230 H -0.13 0.06 -0.62 -0.55 8.40 7.16 1x0mA1 ASP 230 HA -0.11 0.08 0.45 -0.75 4.63 4.29 1x0mA1 ASP 230 HB2 -0.03 0.01 -0.10 -0.04 2.71 2.56 1x0mA1 ASP 230 HB3 0.03 0.10 -0.09 -0.04 2.70 2.70 1x0mA1 PHE 231 H -0.49 0.32 0.18 -0.55 8.34 7.79 1x0mA1 PHE 231 HA -0.01 0.29 0.89 -0.75 4.62 5.04 1x0mA1 PHE 231 HB2 -0.03 -0.05 -0.21 -0.04 3.15 2.82 1x0mA1 PHE 231 HB3 0.01 0.28 -0.19 -0.04 3.06 3.12 1x0mA1 PHE 231 HD2 0.02 0.10 -0.48 -0.04 7.28 6.87 1x0mA1 PHE 231 HE2 -0.01 -0.05 -0.24 -0.04 7.38 7.03 1x0mA1 PHE 231 HZ -0.03 -0.05 -0.23 -0.04 7.32 6.96 1x0mA1 ILE 232 H 0.13 0.56 0.30 -0.55 8.25 8.70 1x0mA1 ILE 232 HA 0.04 0.21 1.00 -0.75 4.18 4.68 1x0mA1 ILE 232 HB -0.24 0.05 0.15 -0.04 1.89 1.81 1x0mA1 ILE 232 HG12 -0.05 0.00 0.00 -0.04 1.49 1.41 1x0mA1 ILE 232 HG13 -0.03 0.03 -0.16 -0.04 1.21 1.01 1x0mA1 ILE 232 HG23 -0.20 -0.02 -0.15 -0.04 0.93 0.52 1x0mA1 ILE 232 HD13 -0.23 -0.01 -0.04 -0.04 0.88 0.56 1x0mA1 VAL 233 H 0.05 0.73 0.37 -0.55 8.24 8.83 1x0mA1 VAL 233 HA 0.07 0.25 1.10 -0.75 4.13 4.80 1x0mA1 VAL 233 HB 0.06 -0.06 0.05 -0.04 2.12 2.13 1x0mA1 VAL 233 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.67 1x0mA1 VAL 233 HG23 0.23 0.01 -0.19 -0.04 0.95 0.97 1x0mA1 VAL 234 H 0.03 0.81 0.39 -0.55 8.24 8.91 1x0mA1 VAL 234 HA 0.04 0.22 1.07 -0.75 4.13 4.70 1x0mA1 VAL 234 HB 0.26 -0.06 0.20 -0.04 2.12 2.48 1x0mA1 VAL 234 HG13 0.18 -0.02 -0.14 -0.04 0.97 0.96 1x0mA1 VAL 234 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 1x0mA1 GLU 235 H 0.01 0.76 0.30 -0.55 8.60 9.13 1x0mA1 GLU 235 HA -0.14 0.24 1.03 -0.75 4.29 4.67 1x0mA1 GLU 235 HB2 0.01 0.00 -0.04 -0.04 2.09 2.02 1x0mA1 GLU 235 HB3 0.10 -0.00 0.14 -0.04 1.99 2.19 1x0mA1 GLU 235 HG2 -0.03 0.01 -0.23 -0.04 2.34 2.04 1x0mA1 GLU 235 HG3 -0.05 0.06 -0.03 -0.04 2.34 2.28 1x0mA1 ASP 236 H -0.27 0.71 0.38 -0.55 8.40 8.67 1x0mA1 ASP 236 HA -0.25 0.06 0.79 -0.75 4.63 4.47 1x0mA1 ASP 236 HB2 -0.10 0.05 0.08 -0.04 2.71 2.69 1x0mA1 ASP 236 HB3 -0.18 -0.04 0.22 -0.04 2.70 2.66 1x0mA1 ASP 237 H -0.43 0.67 0.27 -0.55 8.40 8.36 1x0mA1 ASP 237 HA -0.14 0.17 1.02 -0.75 4.63 4.92 1x0mA1 ASP 237 HB2 -0.13 -0.02 -0.14 -0.04 2.71 2.37 1x0mA1 ASP 237 HB3 -0.42 0.13 0.17 -0.04 2.70 2.54 1x0mA1 PRO 238 HA -0.30 0.07 0.58 -0.51 4.44 4.28 1x0mA1 PRO 238 HB2 -1.23 0.11 -0.03 -0.04 2.28 1.09 1x0mA1 PRO 238 HB3 -0.39 -0.05 0.05 -0.04 2.02 1.58 1x0mA1 PRO 238 HG2 -0.19 0.06 0.01 -0.04 2.03 1.87 1x0mA1 PRO 238 HG3 -0.31 -0.04 -0.05 -0.04 2.03 1.60 1x0mA1 PRO 238 HD2 -0.18 0.16 0.12 -0.04 3.68 3.74 1x0mA1 PRO 238 HD3 -0.19 0.14 -0.49 -0.04 3.65 3.07 1x0mA1 TYR 239 H -0.11 0.18 -0.07 -0.55 8.29 7.73 1x0mA1 TYR 239 HA 0.16 0.22 0.77 -0.75 4.56 4.96 1x0mA1 TYR 239 HB2 0.28 0.17 -0.08 -0.04 3.06 3.40 1x0mA1 TYR 239 HB3 0.21 -0.01 0.10 -0.04 2.98 3.24 1x0mA1 TYR 239 HD2 0.10 0.13 -0.05 -0.04 7.15 7.29 1x0mA1 TYR 239 HE2 0.15 -0.02 -0.03 -0.04 6.85 6.92 1x0mA1 GLY 240 H 0.10 0.10 -0.34 -0.55 8.43 7.75 1x0mA1 GLY 240 HA2 0.01 0.04 0.16 -0.51 4.01 3.71 1x0mA1 GLY 240 HA3 0.07 0.05 0.18 -0.51 4.01 3.81 1x0mA1 GLU 241 H 0.28 0.07 -0.31 -0.55 8.60 8.10 1x0mA1 GLU 241 HA 0.28 0.15 0.49 -0.75 4.29 4.45 1x0mA1 GLU 241 HB2 0.33 -0.03 -0.02 -0.04 2.09 2.32 1x0mA1 GLU 241 HB3 0.31 0.06 0.04 -0.04 1.99 2.35 1x0mA1 GLU 241 HG2 0.53 -0.08 -0.05 -0.04 2.34 2.70 1x0mA1 GLU 241 HG3 0.56 0.01 -0.02 -0.04 2.34 2.84 1x0mA1 LEU 242 H 0.29 0.40 -0.45 -0.55 8.37 8.07 1x0mA1 LEU 242 HA 0.15 0.18 0.57 -0.75 4.35 4.50 1x0mA1 LEU 242 HB2 0.12 0.02 0.22 -0.04 1.64 1.97 1x0mA1 LEU 242 HB3 0.08 0.02 0.18 -0.04 1.64 1.88 1x0mA1 LEU 242 HG 0.29 -0.10 -0.07 -0.04 1.64 1.73 1x0mA1 LEU 242 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.11 1x0mA1 LEU 242 HD23 0.39 0.07 -0.11 -0.04 0.89 1.21 1x0mA1 ARG 243 H 0.06 0.43 -0.40 -0.55 8.46 8.00 1x0mA1 ARG 243 HA -0.53 0.04 0.77 -0.75 4.34 3.86 1x0mA1 ARG 243 HB2 0.28 0.01 -0.04 -0.04 1.90 2.11 1x0mA1 ARG 243 HB3 0.11 0.01 0.05 -0.04 1.80 1.93 1x0mA1 ARG 243 HG2 0.07 0.01 -0.34 -0.04 1.67 1.37 1x0mA1 ARG 243 HG3 0.14 0.05 -0.02 -0.04 1.67 1.79 1x0mA1 ARG 243 HD2 0.13 -0.05 -0.19 -0.04 3.22 3.07 1x0mA1 ARG 243 HD3 0.11 0.12 -0.56 -0.04 3.22 2.85 1x0mA1 TYR 244 H -0.43 0.64 0.48 -0.55 8.29 8.44 1x0mA1 TYR 244 HA 0.03 0.17 0.92 -0.75 4.56 4.92 1x0mA1 TYR 244 HB2 -0.05 0.04 -0.03 -0.04 3.06 2.97 1x0mA1 TYR 244 HB3 -0.01 -0.06 0.09 -0.04 2.98 2.97 1x0mA1 TYR 244 HD2 -0.01 0.06 -0.22 -0.04 7.15 6.94 1x0mA1 TYR 244 HE2 0.21 0.03 -0.21 -0.04 6.85 6.84 1x0mA1 SER 245 H 0.02 0.43 0.30 -0.55 8.46 8.67 1x0mA1 SER 245 HA 0.07 0.15 0.64 -0.75 4.49 4.59 1x0mA1 SER 245 HB2 0.05 -0.10 0.14 -0.04 3.95 4.00 1x0mA1 SER 245 HB3 0.06 0.09 -0.07 -0.04 3.93 3.98 1x0mA1 GLY 246 H 0.05 0.08 0.13 -0.55 8.43 8.14 1x0mA1 GLY 246 HA2 0.05 -0.02 0.36 -0.51 4.01 3.89 1x0mA1 GLY 246 HA3 0.07 0.10 0.56 -0.51 4.01 4.23 1x0mA1 ASN 247 H 0.05 0.07 0.15 -0.55 8.53 8.26 1x0mA1 ASN 247 HA 0.05 0.24 0.82 -0.75 4.76 5.11 1x0mA1 ASN 247 HB2 0.03 -0.05 0.05 -0.04 2.88 2.86 1x0mA1 ASN 247 HB3 0.03 0.09 0.07 -0.04 2.79 2.93 1x0mA1 ASN 247 HD21 0.02 0.00 -0.01 -0.04 7.03 7.01 1x0mA1 ASN 247 HD22 0.02 -0.02 0.03 -0.04 7.74 7.74 1x0mA1 PRO 248 HA 0.06 -0.01 0.45 -0.51 4.44 4.43 1x0mA1 PRO 248 HB2 0.05 0.10 0.00 -0.04 2.28 2.39 1x0mA1 PRO 248 HB3 0.08 0.03 0.10 -0.04 2.02 2.19 1x0mA1 PRO 248 HG2 0.03 -0.00 0.08 -0.04 2.03 2.10 1x0mA1 PRO 248 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 1x0mA1 PRO 248 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 1x0mA1 PRO 248 HD3 0.06 0.18 0.15 -0.04 3.65 4.00 1x0mA1 GLU 249 H -0.01 0.05 0.16 -0.55 8.60 8.24 1x0mA1 GLU 249 HA -0.01 0.11 0.64 -0.75 4.29 4.27 1x0mA1 GLU 249 HB2 -0.05 -0.03 0.09 -0.04 2.09 2.06 1x0mA1 GLU 249 HB3 -0.05 0.03 0.07 -0.04 1.99 2.00 1x0mA1 GLU 249 HG2 -0.10 0.05 -0.56 -0.04 2.34 1.69 1x0mA1 GLU 249 HG3 -0.14 -0.02 -0.12 -0.04 2.34 2.01 1x0mA1 LYS 250 H -0.03 0.07 0.13 -0.55 8.42 8.04 1x0mA1 LYS 250 HA -0.03 0.20 0.70 -0.75 4.32 4.44 1x0mA1 LYS 250 HB2 -0.02 -0.10 0.07 -0.04 1.87 1.79 1x0mA1 LYS 250 HB3 -0.02 0.09 0.00 -0.04 1.79 1.82 1x0mA1 LYS 250 HG2 -0.01 0.11 -0.05 -0.04 1.46 1.47 1x0mA1 LYS 250 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 1x0mA1 LYS 250 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1x0mA1 LYS 250 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 1x0mA1 LYS 250 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 1x0mA1 LYS 250 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1x0mA1 LYS 251 H -0.09 0.26 0.15 -0.55 8.42 8.19 1x0mA1 LYS 251 HA -0.08 0.07 0.42 -0.75 4.32 3.98 1x0mA1 LYS 251 HB2 -0.16 -0.04 0.05 -0.04 1.87 1.68 1x0mA1 LYS 251 HB3 -0.14 -0.10 0.06 -0.04 1.79 1.57 1x0mA1 LYS 251 HG2 -0.30 0.16 0.10 -0.04 1.46 1.38 1x0mA1 LYS 251 HG3 -0.58 0.02 0.01 -0.04 1.46 0.87 1x0mA1 LYS 251 HD2 -0.12 -0.07 -0.02 -0.04 1.69 1.44 1x0mA1 LYS 251 HD3 -0.19 -0.00 -0.13 -0.04 1.68 1.32 1x0mA1 LYS 251 HE2 -0.56 0.16 -0.05 -0.04 2.99 2.50 1x0mA1 LYS 251 HE3 -1.40 0.00 -0.05 -0.04 2.99 1.50 1x0mA1 ILE 252 H -0.01 0.16 0.12 -0.55 8.25 7.97 1x0mA1 ILE 252 HA -0.01 0.15 0.35 -0.75 4.18 3.92 1x0mA1 ILE 252 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 1x0mA1 ILE 252 HG12 -0.01 0.04 0.01 -0.04 1.49 1.49 1x0mA1 ILE 252 HG13 -0.02 -0.02 0.07 -0.04 1.21 1.19 1x0mA1 ILE 252 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 1x0mA1 ILE 252 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 1x0mA1 LYS 253 H 0.01 0.04 -0.21 -0.55 8.42 7.71 1x0mA1 LYS 253 HA 0.02 0.07 0.35 -0.75 4.32 4.01 1x0mA1 LYS 253 HB2 0.09 -0.03 -0.02 -0.04 1.87 1.87 1x0mA1 LYS 253 HB3 -0.19 0.00 -0.06 -0.04 1.79 1.50 1x0mA1 LYS 253 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.36 1x0mA1 LYS 253 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.27 1x0mA1 LYS 253 HD2 0.03 -0.09 0.09 -0.04 1.69 1.68 1x0mA1 LYS 253 HD3 0.09 0.03 -0.14 -0.04 1.68 1.63 1x0mA1 LYS 253 HE2 0.07 0.03 -0.13 -0.04 2.99 2.92 1x0mA1 LYS 253 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1x0mA1 ALA 254 H -0.06 0.07 -0.60 -0.55 8.40 7.26 1x0mA1 ALA 254 HA -0.04 0.11 0.33 -0.75 4.34 3.98 1x0mA1 ALA 254 HB3 -0.04 0.05 0.02 -0.04 1.41 1.41 1x0mA1 LEU 255 H -0.02 0.22 -0.44 -0.55 8.37 7.59 1x0mA1 LEU 255 HA -0.01 0.16 0.57 -0.75 4.35 4.31 1x0mA1 LEU 255 HB2 -0.00 0.04 -0.00 -0.04 1.64 1.63 1x0mA1 LEU 255 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 1x0mA1 LEU 255 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 1x0mA1 LEU 255 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 1x0mA1 LEU 255 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1x0mA1 ASP 256 H -0.01 0.26 -0.70 -0.55 8.40 7.41 1x0mA1 ASP 256 HA 0.00 -0.05 0.57 -0.75 4.63 4.40 1x0mA1 ASP 256 HB2 0.01 -0.17 0.11 -0.04 2.71 2.62 1x0mA1 ASP 256 HB3 0.00 0.36 0.23 -0.04 2.70 3.25 1x0mA1 ASN 257 H -0.01 -0.06 0.27 -0.55 8.53 8.19 1x0mA1 ASN 257 HA -0.00 0.28 0.96 -0.75 4.76 5.25 1x0mA1 ASN 257 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.88 1x0mA1 ASN 257 HB3 -0.01 0.02 0.04 -0.04 2.79 2.80 1x0mA1 ASN 257 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.94 1x0mA1 ASN 257 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.64 1x0mA1 GLU 258 H -0.01 -0.07 0.21 -0.55 8.60 8.19 1x0mA1 GLU 258 HA -0.01 0.26 0.70 -0.75 4.29 4.49 1x0mA1 GLU 258 HB2 -0.02 -0.06 0.04 -0.04 2.09 2.00 1x0mA1 GLU 258 HB3 -0.02 0.11 0.14 -0.04 1.99 2.17 1x0mA1 GLU 258 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.32 1x0mA1 GLU 258 HG3 -0.02 -0.12 0.08 -0.04 2.34 2.25 1x0mA1 GLY 259 H 0.00 -0.00 -0.27 -0.55 8.43 7.62 1x0mA1 GLY 259 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 1x0mA1 GLY 259 HA3 0.02 0.14 0.42 -0.51 4.01 4.08 1x0mA1 ARG 260 H 0.00 -0.05 -0.10 -0.55 8.46 7.75 1x0mA1 ARG 260 HA 0.00 0.26 0.66 -0.75 4.34 4.51 1x0mA1 ARG 260 HB2 -0.03 -0.13 0.04 -0.04 1.90 1.74 1x0mA1 ARG 260 HB3 -0.03 0.09 0.18 -0.04 1.80 1.99 1x0mA1 ARG 260 HG2 -0.04 0.13 -0.03 -0.04 1.67 1.68 1x0mA1 ARG 260 HG3 -0.03 -0.05 -0.19 -0.04 1.67 1.37 1x0mA1 ARG 260 HD2 -0.09 -0.13 -0.09 -0.04 3.22 2.87 1x0mA1 ARG 260 HD3 -0.17 0.14 -0.18 -0.04 3.22 2.98 1x0mA1 VAL 261 H 0.03 -0.02 -0.18 -0.55 8.24 7.52 1x0mA1 VAL 261 HA 0.04 0.40 1.19 -0.75 4.13 5.00 1x0mA1 VAL 261 HB 0.05 -0.04 0.03 -0.04 2.12 2.12 1x0mA1 VAL 261 HG13 0.08 -0.03 -0.32 -0.04 0.97 0.66 1x0mA1 VAL 261 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.74 1x0mA1 ILE 262 H 0.05 0.80 0.41 -0.55 8.25 8.96 1x0mA1 ILE 262 HA 0.11 0.24 0.95 -0.75 4.18 4.72 1x0mA1 ILE 262 HB 0.04 -0.05 0.19 -0.04 1.89 2.04 1x0mA1 ILE 262 HG12 0.09 -0.04 -0.11 -0.04 1.49 1.39 1x0mA1 ILE 262 HG13 0.01 0.03 -0.21 -0.04 1.21 1.01 1x0mA1 ILE 262 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.74 1x0mA1 ILE 262 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 1x0mA1 TYR 263 H 0.23 0.88 0.34 -0.55 8.29 9.19 1x0mA1 TYR 263 HA 0.01 0.16 0.96 -0.75 4.56 4.94 1x0mA1 TYR 263 HB2 0.05 -0.08 0.02 -0.04 3.06 3.01 1x0mA1 TYR 263 HB3 0.12 0.05 0.18 -0.04 2.98 3.28 1x0mA1 TYR 263 HD2 0.16 -0.08 -0.12 -0.04 7.15 7.07 1x0mA1 TYR 263 HE2 0.28 -0.04 -0.11 -0.04 6.85 6.94 1x0mA1 LEU 264 H -0.45 0.75 0.46 -0.55 8.37 8.59 1x0mA1 LEU 264 HA -0.27 0.37 1.16 -0.75 4.35 4.86 1x0mA1 LEU 264 HB2 -0.29 -0.17 0.21 -0.04 1.64 1.35 1x0mA1 LEU 264 HB3 -0.28 -0.04 0.03 -0.04 1.64 1.31 1x0mA1 LEU 264 HG -0.07 0.08 -0.19 -0.04 1.64 1.42 1x0mA1 LEU 264 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.72 1x0mA1 LEU 264 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 1x0mA1 GLY 265 H -1.00 0.58 0.34 -0.55 8.43 7.81 1x0mA1 GLY 265 HA2 -0.73 0.22 0.83 -0.51 4.01 3.81 1x0mA1 GLY 265 HA3 -1.34 0.09 0.27 -0.51 4.01 2.51 1x0mA1 THR 266 H -0.85 0.41 0.23 -0.55 8.28 7.51 1x0mA1 THR 266 HA -0.84 0.17 0.69 -0.75 4.39 3.66 1x0mA1 THR 266 HB -0.38 0.03 -0.05 -0.04 4.32 3.88 1x0mA1 THR 266 HG23 -0.27 0.00 -0.07 -0.04 1.22 0.84 1x0mA1 PHE 267 H 0.14 0.58 0.28 -0.55 8.34 8.79 1x0mA1 PHE 267 HA 0.23 0.20 0.70 -0.75 4.62 5.01 1x0mA1 PHE 267 HB2 0.16 0.05 0.10 -0.04 3.15 3.42 1x0mA1 PHE 267 HB3 0.14 -0.03 0.08 -0.04 3.06 3.21 1x0mA1 PHE 267 HD2 0.29 0.05 -0.06 -0.04 7.28 7.52 1x0mA1 PHE 267 HE2 0.02 0.02 -0.13 -0.04 7.38 7.25 1x0mA1 PHE 267 HZ -0.23 0.03 -0.13 -0.04 7.32 6.95 1x0mA1 SER 268 H 0.07 0.04 -0.13 -0.55 8.46 7.89 1x0mA1 SER 268 HA 0.12 0.10 0.12 -0.75 4.49 4.08 1x0mA1 SER 268 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 1x0mA1 SER 268 HB3 0.08 0.11 -0.07 -0.04 3.93 4.00 1x0mA1 LYS 269 H 0.11 0.12 -0.21 -0.55 8.42 7.88 1x0mA1 LYS 269 HA 0.24 0.18 0.51 -0.75 4.32 4.49 1x0mA1 LYS 269 HB2 0.20 0.12 -0.05 -0.04 1.87 2.09 1x0mA1 LYS 269 HB3 0.27 0.05 0.04 -0.04 1.79 2.10 1x0mA1 LYS 269 HG2 0.02 -0.12 -0.04 -0.04 1.46 1.27 1x0mA1 LYS 269 HG3 0.15 0.00 -0.14 -0.04 1.46 1.44 1x0mA1 LYS 269 HD2 0.21 0.10 -0.10 -0.04 1.69 1.85 1x0mA1 LYS 269 HD3 0.15 -0.11 -0.33 -0.04 1.68 1.35 1x0mA1 LYS 269 HE2 0.47 0.03 -0.07 -0.04 2.99 3.39 1x0mA1 LYS 269 HE3 0.21 0.09 -0.05 -0.04 2.99 3.20 1x0mA1 ILE 270 H 0.26 0.03 -0.53 -0.55 8.25 7.47 1x0mA1 ILE 270 HA 0.33 0.25 0.74 -0.75 4.18 4.75 1x0mA1 ILE 270 HB 0.30 -0.06 -0.04 -0.04 1.89 2.05 1x0mA1 ILE 270 HG12 0.40 0.03 0.10 -0.04 1.49 1.97 1x0mA1 ILE 270 HG13 0.32 0.05 0.02 -0.04 1.21 1.57 1x0mA1 ILE 270 HG23 0.50 -0.04 -0.07 -0.04 0.93 1.28 1x0mA1 ILE 270 HD13 0.36 -0.02 -0.02 -0.04 0.88 1.16 1x0mA1 LEU 271 H 0.25 0.25 -0.23 -0.55 8.37 8.10 1x0mA1 LEU 271 HA -0.02 0.17 0.77 -0.75 4.35 4.52 1x0mA1 LEU 271 HB2 -0.13 0.00 -0.07 -0.04 1.64 1.41 1x0mA1 LEU 271 HB3 0.13 0.03 0.15 -0.04 1.64 1.91 1x0mA1 LEU 271 HG -0.03 -0.02 -0.09 -0.04 1.64 1.46 1x0mA1 LEU 271 HD13 -0.83 0.01 -0.07 -0.04 0.93 -0.00 1x0mA1 LEU 271 HD23 -0.50 -0.02 -0.06 -0.04 0.89 0.26 1x0mA1 ALA 272 H 0.07 0.22 0.10 -0.55 8.40 8.25 1x0mA1 ALA 272 HA -0.23 0.22 0.46 -0.75 4.34 4.03 1x0mA1 ALA 272 HB3 -0.55 0.02 -0.02 -0.04 1.41 0.82 1x0mA1 PRO 273 HA 0.03 -0.07 0.54 -0.51 4.44 4.44 1x0mA1 PRO 273 HB2 0.00 0.06 0.05 -0.04 2.28 2.35 1x0mA1 PRO 273 HB3 0.04 -0.01 0.09 -0.04 2.02 2.11 1x0mA1 PRO 273 HG2 0.17 0.08 0.07 -0.04 2.03 2.32 1x0mA1 PRO 273 HG3 0.13 0.05 0.04 -0.04 2.03 2.21 1x0mA1 PRO 273 HD2 -0.14 0.09 0.19 -0.04 3.68 3.78 1x0mA1 PRO 273 HD3 0.15 0.28 0.18 -0.04 3.65 4.22 1x0mA1 GLY 274 H -0.27 0.14 -0.21 -0.55 8.43 7.54 1x0mA1 GLY 274 HA2 -0.17 0.07 0.25 -0.51 4.01 3.65 1x0mA1 GLY 274 HA3 -0.38 0.04 0.21 -0.51 4.01 3.37 1x0mA1 PHE 275 H -0.12 0.18 -0.40 -0.55 8.34 7.44 1x0mA1 PHE 275 HA -0.01 0.12 0.60 -0.75 4.62 4.58 1x0mA1 PHE 275 HB2 -0.05 0.01 0.03 -0.04 3.15 3.10 1x0mA1 PHE 275 HB3 -0.02 -0.03 -0.04 -0.04 3.06 2.93 1x0mA1 PHE 275 HD2 -0.07 -0.00 -0.03 -0.04 7.28 7.13 1x0mA1 PHE 275 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 1x0mA1 PHE 275 HZ -0.06 0.03 -0.08 -0.04 7.32 7.16 1x0mA1 ARG 276 H 0.11 0.19 -0.04 -0.55 8.46 8.17 1x0mA1 ARG 276 HA 0.08 -0.08 0.38 -0.75 4.34 3.96 1x0mA1 ARG 276 HB2 0.06 0.17 0.08 -0.04 1.90 2.18 1x0mA1 ARG 276 HB3 0.04 -0.01 0.25 -0.04 1.80 2.04 1x0mA1 ARG 276 HG2 0.01 0.17 -0.27 -0.04 1.67 1.53 1x0mA1 ARG 276 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.54 1x0mA1 ARG 276 HD2 0.02 -0.09 0.12 -0.04 3.22 3.24 1x0mA1 ARG 276 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1x0mA1 ILE 277 H 0.20 0.03 -0.00 -0.55 8.25 7.93 1x0mA1 ILE 277 HA 0.16 0.40 1.05 -0.75 4.18 5.05 1x0mA1 ILE 277 HB 0.35 -0.11 -0.01 -0.04 1.89 2.07 1x0mA1 ILE 277 HG12 0.12 -0.06 -0.31 -0.04 1.49 1.20 1x0mA1 ILE 277 HG13 0.14 0.24 -0.17 -0.04 1.21 1.39 1x0mA1 ILE 277 HG23 0.40 0.00 -0.16 -0.04 0.93 1.13 1x0mA1 ILE 277 HD13 0.14 -0.06 -0.53 -0.04 0.88 0.39 1x0mA1 GLY 278 H 0.13 0.60 -0.02 -0.55 8.43 8.59 1x0mA1 GLY 278 HA2 -0.20 0.09 0.92 -0.51 4.01 4.31 1x0mA1 GLY 278 HA3 -0.16 -0.08 0.31 -0.51 4.01 3.57 1x0mA1 TRP 279 H -0.56 0.58 0.32 -0.55 7.97 7.76 1x0mA1 TRP 279 HA 0.05 0.26 0.84 -0.75 4.62 5.01 1x0mA1 TRP 279 HB2 0.08 0.08 -0.01 -0.04 3.23 3.35 1x0mA1 TRP 279 HB3 0.07 0.05 -0.21 -0.04 3.23 3.10 1x0mA1 TRP 279 HD1 0.19 0.09 -0.35 -0.04 7.22 7.11 1x0mA1 TRP 279 HE1 0.46 0.04 -0.18 -0.04 10.20 10.48 1x0mA1 TRP 279 HE3 -0.11 0.04 -0.48 -0.04 7.59 7.00 1x0mA1 TRP 279 HZ2 0.23 0.07 -0.09 -0.04 7.44 7.61 1x0mA1 TRP 279 HZ3 -2.05 0.01 -0.29 -0.04 7.13 4.76 1x0mA1 TRP 279 HH2 -0.60 0.11 -0.21 -0.04 7.19 6.44 1x0mA1 MET 280 H 0.29 0.61 0.32 -0.55 8.47 9.14 1x0mA1 MET 280 HA 0.13 0.27 0.96 -0.75 4.52 5.12 1x0mA1 MET 280 HB2 0.07 -0.07 -0.14 -0.04 2.15 1.97 1x0mA1 MET 280 HB3 0.12 0.01 0.09 -0.04 2.03 2.21 1x0mA1 MET 280 HG2 0.13 -0.00 -0.36 -0.04 2.63 2.35 1x0mA1 MET 280 HG3 0.09 -0.01 -0.15 -0.04 2.56 2.46 1x0mA1 MET 280 HE3 0.07 -0.00 -0.09 -0.04 2.10 2.04 1x0mA1 VAL 281 H 0.28 0.69 0.33 -0.55 8.24 8.99 1x0mA1 VAL 281 HA 0.18 0.35 1.12 -0.75 4.13 5.03 1x0mA1 VAL 281 HB 0.34 -0.12 0.12 -0.04 2.12 2.42 1x0mA1 VAL 281 HG13 0.11 0.07 -0.09 -0.04 0.97 1.02 1x0mA1 VAL 281 HG23 0.37 -0.01 -0.20 -0.04 0.95 1.06 1x0mA1 GLY 282 H 0.11 0.46 0.20 -0.55 8.43 8.66 1x0mA1 GLY 282 HA2 0.09 0.17 0.48 -0.51 4.01 4.25 1x0mA1 GLY 282 HA3 0.10 0.03 0.43 -0.51 4.01 4.07 1x0mA1 ASP 283 H 0.07 0.25 0.14 -0.55 8.40 8.32 1x0mA1 ASP 283 HA 0.05 0.19 0.52 -0.75 4.63 4.63 1x0mA1 ASP 283 HB2 0.05 0.28 0.24 -0.04 2.71 3.24 1x0mA1 ASP 283 HB3 0.08 -0.06 0.20 -0.04 2.70 2.87 1x0mA1 PRO 284 HA 0.04 -0.00 0.44 -0.51 4.44 4.41 1x0mA1 PRO 284 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 1x0mA1 PRO 284 HB3 0.03 0.10 0.15 -0.04 2.02 2.25 1x0mA1 PRO 284 HG2 0.03 -0.03 0.11 -0.04 2.03 2.09 1x0mA1 PRO 284 HG3 0.02 0.17 0.13 -0.04 2.03 2.31 1x0mA1 PRO 284 HD2 0.03 0.07 0.29 -0.04 3.68 4.04 1x0mA1 PRO 284 HD3 0.03 0.34 0.38 -0.04 3.65 4.36 1x0mA1 GLY 285 H 0.04 0.12 -0.38 -0.55 8.43 7.67 1x0mA1 GLY 285 HA2 0.02 0.10 0.44 -0.51 4.01 4.07 1x0mA1 GLY 285 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 1x0mA1 ILE 286 H 0.07 0.38 -0.20 -0.55 8.25 7.95 1x0mA1 ILE 286 HA 0.07 0.17 0.62 -0.75 4.18 4.29 1x0mA1 ILE 286 HB 0.13 0.02 0.06 -0.04 1.89 2.07 1x0mA1 ILE 286 HG12 0.25 0.08 -0.05 -0.04 1.49 1.73 1x0mA1 ILE 286 HG13 0.12 -0.08 -0.02 -0.04 1.21 1.19 1x0mA1 ILE 286 HG23 0.30 0.00 -0.20 -0.04 0.93 1.00 1x0mA1 ILE 286 HD13 0.16 0.00 -0.03 -0.04 0.88 0.98 1x0mA1 ILE 287 H 0.07 0.47 -0.09 -0.55 8.25 8.15 1x0mA1 ILE 287 HA 0.07 0.02 0.26 -0.75 4.18 3.77 1x0mA1 ILE 287 HB 0.05 0.09 -0.01 -0.04 1.89 1.98 1x0mA1 ILE 287 HG12 0.08 0.18 -0.33 -0.04 1.49 1.38 1x0mA1 ILE 287 HG13 0.08 -0.05 -0.32 -0.04 1.21 0.87 1x0mA1 ILE 287 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 1x0mA1 ILE 287 HD13 0.11 -0.02 -0.28 -0.04 0.88 0.64 1x0mA1 ARG 288 H 0.03 0.36 -0.48 -0.55 8.46 7.82 1x0mA1 ARG 288 HA 0.02 -0.00 0.33 -0.75 4.34 3.93 1x0mA1 ARG 288 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 1x0mA1 ARG 288 HB3 0.01 0.19 0.07 -0.04 1.80 2.03 1x0mA1 ARG 288 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 1x0mA1 ARG 288 HG3 -0.00 0.01 -0.35 -0.04 1.67 1.29 1x0mA1 ARG 288 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1x0mA1 ARG 288 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 1x0mA1 LYS 289 H -0.01 0.32 -0.17 -0.55 8.42 8.00 1x0mA1 LYS 289 HA -0.03 0.03 0.45 -0.75 4.32 4.02 1x0mA1 LYS 289 HB2 -0.11 0.08 0.07 -0.04 1.87 1.86 1x0mA1 LYS 289 HB3 -0.10 0.02 0.05 -0.04 1.79 1.71 1x0mA1 LYS 289 HG2 -0.04 0.09 0.11 -0.04 1.46 1.58 1x0mA1 LYS 289 HG3 -0.08 0.05 0.05 -0.04 1.46 1.44 1x0mA1 LYS 289 HD2 -0.03 -0.07 -0.05 -0.04 1.69 1.50 1x0mA1 LYS 289 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.61 1x0mA1 LYS 289 HE2 -0.05 0.05 0.01 -0.04 2.99 2.96 1x0mA1 LYS 289 HE3 -0.06 -0.00 0.03 -0.04 2.99 2.92 1x0mA1 MET 290 H -0.00 0.45 -0.31 -0.55 8.47 8.06 1x0mA1 MET 290 HA -0.02 0.05 0.34 -0.75 4.52 4.14 1x0mA1 MET 290 HB2 0.05 0.11 0.09 -0.04 2.15 2.35 1x0mA1 MET 290 HB3 0.05 -0.08 -0.08 -0.04 2.03 1.88 1x0mA1 MET 290 HG2 0.06 0.42 -0.12 -0.04 2.63 2.95 1x0mA1 MET 290 HG3 0.11 -0.12 -0.20 -0.04 2.56 2.31 1x0mA1 MET 290 HE3 0.08 -0.03 -0.19 -0.04 2.10 1.92 1x0mA1 GLU 291 H 0.02 0.69 -0.14 -0.55 8.60 8.62 1x0mA1 GLU 291 HA 0.03 0.01 0.35 -0.75 4.29 3.93 1x0mA1 GLU 291 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 1x0mA1 GLU 291 HB3 0.01 0.22 0.18 -0.04 1.99 2.36 1x0mA1 GLU 291 HG2 0.01 0.02 -0.26 -0.04 2.34 2.07 1x0mA1 GLU 291 HG3 0.02 -0.06 -0.07 -0.04 2.34 2.19 1x0mA1 ILE 292 H -0.00 0.42 -0.12 -0.55 8.25 8.00 1x0mA1 ILE 292 HA -0.00 -0.01 0.37 -0.75 4.18 3.79 1x0mA1 ILE 292 HB -0.02 0.13 0.13 -0.04 1.89 2.09 1x0mA1 ILE 292 HG12 -0.00 -0.07 0.05 -0.04 1.49 1.43 1x0mA1 ILE 292 HG13 -0.00 0.21 0.15 -0.04 1.21 1.52 1x0mA1 ILE 292 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1x0mA1 ILE 292 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 1x0mA1 ALA 293 H -0.01 0.50 -0.30 -0.55 8.40 8.04 1x0mA1 ALA 293 HA -0.00 0.04 0.46 -0.75 4.34 4.08 1x0mA1 ALA 293 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1x0mA1 LYS 294 H 0.01 0.53 -0.12 -0.55 8.42 8.29 1x0mA1 LYS 294 HA 0.02 -0.07 0.47 -0.75 4.32 3.98 1x0mA1 LYS 294 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 1x0mA1 LYS 294 HB3 0.02 0.18 0.16 -0.04 1.79 2.11 1x0mA1 LYS 294 HG2 0.03 0.19 -0.10 -0.04 1.46 1.53 1x0mA1 LYS 294 HG3 0.03 -0.16 0.03 -0.04 1.46 1.31 1x0mA1 LYS 294 HD2 0.04 -0.10 0.00 -0.04 1.69 1.60 1x0mA1 LYS 294 HD3 0.04 0.09 0.01 -0.04 1.68 1.77 1x0mA1 LYS 294 HE2 0.06 0.13 0.09 -0.04 2.99 3.22 1x0mA1 LYS 294 HE3 0.04 0.02 0.02 -0.04 2.99 3.04 1x0mA1 GLN 295 H 0.01 0.34 -0.36 -0.55 8.47 7.91 1x0mA1 GLN 295 HA 0.00 0.11 0.43 -0.75 4.36 4.16 1x0mA1 GLN 295 HB2 -0.00 0.32 0.16 -0.04 2.15 2.58 1x0mA1 GLN 295 HB3 -0.00 -0.08 0.03 -0.04 2.02 1.93 1x0mA1 GLN 295 HG2 -0.00 -0.07 0.08 -0.04 2.40 2.37 1x0mA1 GLN 295 HG3 0.01 0.13 0.03 -0.04 2.39 2.52 1x0mA1 GLN 295 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.86 1x0mA1 GLN 295 HE22 0.01 -0.03 -0.15 -0.04 7.69 7.47 1x0mA1 SER 296 H 0.01 0.32 -0.43 -0.55 8.46 7.81 1x0mA1 SER 296 HA 0.00 0.11 0.71 -0.75 4.49 4.55 1x0mA1 SER 296 HB2 0.01 0.13 0.09 -0.04 3.95 4.15 1x0mA1 SER 296 HB3 0.01 -0.05 0.00 -0.04 3.93 3.86 1x0mA1 THR 297 H 0.01 0.23 -0.08 -0.55 8.28 7.88 1x0mA1 THR 297 HA 0.00 0.03 0.46 -0.75 4.39 4.13 1x0mA1 THR 297 HB 0.01 0.05 0.13 -0.04 4.32 4.47 1x0mA1 THR 297 HG23 -0.00 -0.04 -0.07 -0.04 1.22 1.06 1x0mA1 ASP 298 H 0.01 0.77 0.03 -0.55 8.40 8.66 1x0mA1 ASP 298 HA 0.01 0.06 0.33 -0.75 4.63 4.27 1x0mA1 ASP 298 HB2 0.02 -0.08 0.03 -0.04 2.71 2.64 1x0mA1 ASP 298 HB3 0.01 0.11 -0.22 -0.04 2.70 2.56 1x0mA1 LEU 299 H 0.02 0.08 0.07 -0.55 8.37 7.99 1x0mA1 LEU 299 HA -0.01 0.12 0.43 -0.75 4.35 4.13 1x0mA1 LEU 299 HB2 0.06 -0.09 0.20 -0.04 1.64 1.77 1x0mA1 LEU 299 HB3 -0.01 0.01 0.04 -0.04 1.64 1.63 1x0mA1 LEU 299 HG -0.02 0.00 0.09 -0.04 1.64 1.68 1x0mA1 LEU 299 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.77 1x0mA1 LEU 299 HD23 -0.09 0.02 0.04 -0.04 0.89 0.82 1x0mA1 CYS 300 H 0.07 0.19 0.03 -0.55 8.50 8.24 1x0mA1 CYS 300 HA 0.05 0.19 0.46 -0.75 4.58 4.52 1x0mA1 CYS 300 HB2 0.07 -0.01 -0.10 -0.04 2.97 2.89 1x0mA1 CYS 300 HB3 0.06 0.10 -0.41 -0.04 2.97 2.68 1x0mA1 THR 301 H 0.06 0.16 0.01 -0.55 8.28 7.97 1x0mA1 THR 301 HA 0.05 0.06 0.39 -0.75 4.39 4.14 1x0mA1 THR 301 HB 0.07 -0.04 -0.08 -0.04 4.32 4.22 1x0mA1 THR 301 HG23 0.08 0.02 -0.20 -0.04 1.22 1.08 1x0mA1 ASN 302 H 0.06 0.15 0.16 -0.55 8.53 8.35 1x0mA1 ASN 302 HA 0.05 0.07 0.43 -0.75 4.76 4.55 1x0mA1 ASN 302 HB2 0.05 0.09 0.17 -0.04 2.88 3.14 1x0mA1 ASN 302 HB3 0.07 0.10 0.24 -0.04 2.79 3.16 1x0mA1 ASN 302 HD21 0.24 -0.05 0.09 -0.04 7.03 7.27 1x0mA1 ASN 302 HD22 0.14 0.29 0.13 -0.04 7.74 8.26 1x0mA1 VAL 303 H 0.02 0.23 0.22 -0.55 8.24 8.16 1x0mA1 VAL 303 HA -0.05 -0.00 0.49 -0.75 4.13 3.81 1x0mA1 VAL 303 HB -0.05 0.19 0.02 -0.04 2.12 2.24 1x0mA1 VAL 303 HG13 -0.27 -0.01 0.03 -0.04 0.97 0.67 1x0mA1 VAL 303 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 1x0mA1 PHE 304 H 0.13 0.12 -0.03 -0.55 8.34 8.01 1x0mA1 PHE 304 HA -0.11 0.08 0.44 -0.75 4.62 4.28 1x0mA1 PHE 304 HB2 -0.04 0.17 0.15 -0.04 3.15 3.39 1x0mA1 PHE 304 HB3 -0.00 -0.07 0.05 -0.04 3.06 3.00 1x0mA1 PHE 304 HD2 0.03 0.04 -0.17 -0.04 7.28 7.14 1x0mA1 PHE 304 HE2 0.06 0.00 -0.07 -0.04 7.38 7.33 1x0mA1 PHE 304 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1x0mA1 GLY 305 H 0.14 0.16 -0.34 -0.55 8.43 7.85 1x0mA1 GLY 305 HA2 -0.11 0.02 0.36 -0.51 4.01 3.77 1x0mA1 GLY 305 HA3 0.11 0.18 0.23 -0.51 4.01 4.02 1x0mA1 GLN 306 H -0.05 0.35 -0.28 -0.55 8.47 7.95 1x0mA1 GLN 306 HA 0.02 -0.00 0.43 -0.75 4.36 4.05 1x0mA1 GLN 306 HB2 -0.13 0.22 0.21 -0.04 2.15 2.40 1x0mA1 GLN 306 HB3 0.10 -0.13 0.06 -0.04 2.02 2.01 1x0mA1 GLN 306 HG2 0.11 -0.03 0.02 -0.04 2.40 2.46 1x0mA1 GLN 306 HG3 0.04 0.29 0.02 -0.04 2.39 2.70 1x0mA1 GLN 306 HE21 0.07 -0.00 -0.05 -0.04 6.97 6.94 1x0mA1 GLN 306 HE22 0.04 0.22 -0.34 -0.04 7.69 7.57 1x0mA1 VAL 307 H -0.31 0.62 -0.12 -0.55 8.24 7.88 1x0mA1 VAL 307 HA 0.04 -0.04 0.40 -0.75 4.13 3.78 1x0mA1 VAL 307 HB -0.42 0.16 0.10 -0.04 2.12 1.92 1x0mA1 VAL 307 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.81 1x0mA1 VAL 307 HG23 -0.74 0.06 -0.05 -0.04 0.95 0.17 1x0mA1 VAL 308 H -0.42 0.44 -0.26 -0.55 8.24 7.46 1x0mA1 VAL 308 HA -0.36 0.05 0.40 -0.75 4.13 3.46 1x0mA1 VAL 308 HB -0.88 0.12 0.13 -0.04 2.12 1.45 1x0mA1 VAL 308 HG13 -0.85 -0.02 -0.13 -0.04 0.97 -0.08 1x0mA1 VAL 308 HG23 -0.64 0.08 -0.01 -0.04 0.95 0.34 1x0mA1 ALA 309 H -0.34 0.56 -0.12 -0.55 8.40 7.96 1x0mA1 ALA 309 HA -0.56 0.01 0.37 -0.75 4.34 3.40 1x0mA1 ALA 309 HB3 -0.56 0.02 0.05 -0.04 1.41 0.88 1x0mA1 TRP 310 H 0.11 0.54 -0.24 -0.55 7.97 7.84 1x0mA1 TRP 310 HA -0.10 0.01 0.42 -0.75 4.62 4.20 1x0mA1 TRP 310 HB2 0.06 -0.06 0.03 -0.04 3.23 3.22 1x0mA1 TRP 310 HB3 -0.02 0.16 0.13 -0.04 3.23 3.46 1x0mA1 TRP 310 HD1 -0.10 0.00 -0.07 -0.04 7.22 7.01 1x0mA1 TRP 310 HE1 -0.11 0.04 -0.04 -0.04 10.20 10.04 1x0mA1 TRP 310 HE3 -0.15 0.09 0.00 -0.04 7.59 7.49 1x0mA1 TRP 310 HZ2 -0.10 0.03 -0.04 -0.04 7.44 7.29 1x0mA1 TRP 310 HZ3 -1.32 0.01 -0.04 -0.04 7.13 5.74 1x0mA1 TRP 310 HH2 -0.17 0.03 -0.04 -0.04 7.19 6.97 1x0mA1 ARG 311 H -0.12 0.53 -0.14 -0.55 8.46 8.19 1x0mA1 ARG 311 HA -0.72 0.02 0.37 -0.75 4.34 3.25 1x0mA1 ARG 311 HB2 -0.23 0.12 0.11 -0.04 1.90 1.86 1x0mA1 ARG 311 HB3 -0.23 -0.03 0.02 -0.04 1.80 1.52 1x0mA1 ARG 311 HG2 -0.20 0.11 0.11 -0.04 1.67 1.65 1x0mA1 ARG 311 HG3 -0.17 0.00 0.02 -0.04 1.67 1.48 1x0mA1 ARG 311 HD2 -0.25 -0.02 -0.05 -0.04 3.22 2.87 1x0mA1 ARG 311 HD3 -0.19 0.00 -0.01 -0.04 3.22 2.98 1x0mA1 TYR 312 H -0.13 0.52 -0.26 -0.55 8.29 7.87 1x0mA1 TYR 312 HA -0.10 0.00 0.34 -0.75 4.56 4.05 1x0mA1 TYR 312 HB2 -0.33 0.10 0.07 -0.04 3.06 2.86 1x0mA1 TYR 312 HB3 -0.39 0.12 0.11 -0.04 2.98 2.79 1x0mA1 TYR 312 HD2 -0.21 -0.01 -0.06 -0.04 7.15 6.83 1x0mA1 TYR 312 HE2 0.05 0.05 -0.09 -0.04 6.85 6.82 1x0mA1 VAL 313 H -0.17 0.48 -0.24 -0.55 8.24 7.76 1x0mA1 VAL 313 HA -0.35 -0.02 0.66 -0.75 4.13 3.67 1x0mA1 VAL 313 HB -0.15 0.05 0.12 -0.04 2.12 2.10 1x0mA1 VAL 313 HG13 -0.49 -0.00 -0.15 -0.04 0.97 0.29 1x0mA1 VAL 313 HG23 -0.15 0.04 -0.03 -0.04 0.95 0.77 1x0mA1 ASP 314 H -0.29 0.74 0.16 -0.55 8.40 8.46 1x0mA1 ASP 314 HA -0.15 0.05 0.43 -0.75 4.63 4.21 1x0mA1 ASP 314 HB2 -0.46 -0.03 0.13 -0.04 2.71 2.30 1x0mA1 ASP 314 HB3 -0.84 0.01 0.03 -0.04 2.70 1.87 1x0mA1 GLY 315 H -0.19 0.56 -0.31 -0.55 8.43 7.95 1x0mA1 GLY 315 HA2 -0.21 0.08 0.51 -0.51 4.01 3.88 1x0mA1 GLY 315 HA3 -0.02 0.05 0.32 -0.51 4.01 3.86 1x0mA1 GLY 316 H -0.21 0.45 -0.64 -0.55 8.43 7.48 1x0mA1 GLY 316 HA2 -0.15 0.03 0.34 -0.51 4.01 3.72 1x0mA1 GLY 316 HA3 -0.22 0.12 0.44 -0.51 4.01 3.83 1x0mA1 TYR 317 H -0.22 0.18 -0.40 -0.55 8.29 7.31 1x0mA1 TYR 317 HA -0.08 0.08 0.42 -0.75 4.56 4.23 1x0mA1 TYR 317 HB2 -0.22 0.10 0.12 -0.04 3.06 3.02 1x0mA1 TYR 317 HB3 0.02 -0.06 0.06 -0.04 2.98 2.95 1x0mA1 TYR 317 HD2 -0.07 0.03 0.01 -0.04 7.15 7.07 1x0mA1 TYR 317 HE2 -0.08 -0.02 -0.01 -0.04 6.85 6.70 1x0mA1 LEU 318 H -0.43 0.40 -0.02 -0.55 8.37 7.77 1x0mA1 LEU 318 HA -0.51 0.08 0.44 -0.75 4.35 3.62 1x0mA1 LEU 318 HB2 -0.71 0.02 -0.04 -0.04 1.64 0.86 1x0mA1 LEU 318 HB3 -0.31 -0.01 0.11 -0.04 1.64 1.39 1x0mA1 LEU 318 HG 0.05 0.03 -0.23 -0.04 1.64 1.46 1x0mA1 LEU 318 HD13 0.20 -0.02 0.01 -0.04 0.93 1.09 1x0mA1 LEU 318 HD23 -0.66 -0.01 -0.07 -0.04 0.89 0.11 1x0mA1 GLU 319 H -0.05 0.15 -0.15 -0.55 8.60 8.01 1x0mA1 GLU 319 HA 0.15 0.04 0.41 -0.75 4.29 4.13 1x0mA1 GLU 319 HB2 0.05 -0.02 0.14 -0.04 2.09 2.22 1x0mA1 GLU 319 HB3 0.04 0.07 -0.02 -0.04 1.99 2.03 1x0mA1 GLU 319 HG2 0.19 -0.03 0.07 -0.04 2.34 2.53 1x0mA1 GLU 319 HG3 0.13 0.01 0.05 -0.04 2.34 2.49 1x0mA1 LYS 320 H 0.01 0.24 -0.40 -0.55 8.42 7.72 1x0mA1 LYS 320 HA 0.06 0.10 0.60 -0.75 4.32 4.32 1x0mA1 LYS 320 HB2 0.07 0.07 0.14 -0.04 1.87 2.11 1x0mA1 LYS 320 HB3 0.07 -0.06 0.06 -0.04 1.79 1.82 1x0mA1 LYS 320 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.40 1x0mA1 LYS 320 HG3 -0.04 0.18 0.07 -0.04 1.46 1.63 1x0mA1 LYS 320 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 1x0mA1 LYS 320 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 1x0mA1 LYS 320 HE2 -0.13 0.06 -0.01 -0.04 2.99 2.86 1x0mA1 LYS 320 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1x0mA1 HIS 321 H 0.18 0.43 -0.01 -0.55 8.41 8.47 1x0mA1 HIS 321 HA 0.11 0.05 0.62 -0.75 4.63 4.65 1x0mA1 HIS 321 HB2 0.20 -0.01 0.16 -0.04 3.26 3.57 1x0mA1 HIS 321 HB3 0.22 0.07 0.19 -0.04 3.20 3.63 1x0mA1 HIS 321 HD2 0.29 0.16 0.02 -0.04 6.97 7.39 1x0mA1 HIS 321 HE1 0.05 -0.02 -0.14 -0.04 7.75 7.60 1x0mA1 ILE 322 H 0.16 0.53 0.03 -0.55 8.25 8.42 1x0mA1 ILE 322 HA 0.11 -0.01 0.42 -0.75 4.18 3.94 1x0mA1 ILE 322 HB 0.16 0.13 0.16 -0.04 1.89 2.29 1x0mA1 ILE 322 HG12 0.26 -0.08 0.08 -0.04 1.49 1.71 1x0mA1 ILE 322 HG13 0.21 0.35 0.17 -0.04 1.21 1.90 1x0mA1 ILE 322 HG23 0.19 -0.02 -0.05 -0.04 0.93 1.00 1x0mA1 ILE 322 HD13 0.34 -0.04 -0.03 -0.04 0.88 1.12 1x0mA1 PRO 323 HA 0.09 0.05 0.45 -0.51 4.44 4.52 1x0mA1 PRO 323 HB2 0.06 -0.00 0.04 -0.04 2.28 2.33 1x0mA1 PRO 323 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 1x0mA1 PRO 323 HG2 0.06 0.16 0.01 -0.04 2.03 2.22 1x0mA1 PRO 323 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 1x0mA1 PRO 323 HD2 0.09 -0.01 -0.55 -0.04 3.68 3.17 1x0mA1 PRO 323 HD3 0.10 0.14 0.12 -0.04 3.65 3.96 1x0mA1 GLU 324 H -0.01 0.37 -0.55 -0.55 8.60 7.86 1x0mA1 GLU 324 HA 0.01 0.01 0.51 -0.75 4.29 4.07 1x0mA1 GLU 324 HB2 0.02 0.07 0.20 -0.04 2.09 2.34 1x0mA1 GLU 324 HB3 -0.24 0.09 0.12 -0.04 1.99 1.93 1x0mA1 GLU 324 HG2 0.11 -0.04 0.04 -0.04 2.34 2.41 1x0mA1 GLU 324 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 1x0mA1 ILE 325 H -0.16 0.51 0.09 -0.55 8.25 8.14 1x0mA1 ILE 325 HA -0.20 0.01 0.53 -0.75 4.18 3.76 1x0mA1 ILE 325 HB 0.05 0.12 0.19 -0.04 1.89 2.21 1x0mA1 ILE 325 HG12 -0.16 -0.02 0.09 -0.04 1.49 1.36 1x0mA1 ILE 325 HG13 -0.58 0.09 0.08 -0.04 1.21 0.76 1x0mA1 ILE 325 HG23 0.10 -0.02 -0.05 -0.04 0.93 0.91 1x0mA1 ILE 325 HD13 0.22 0.02 0.01 -0.04 0.88 1.08 1x0mA1 ARG 326 H 0.10 0.52 -0.07 -0.55 8.46 8.46 1x0mA1 ARG 326 HA 0.43 -0.03 0.40 -0.75 4.34 4.39 1x0mA1 ARG 326 HB2 0.14 0.10 0.16 -0.04 1.90 2.26 1x0mA1 ARG 326 HB3 0.26 0.04 0.07 -0.04 1.80 2.12 1x0mA1 ARG 326 HG2 0.24 -0.07 0.02 -0.04 1.67 1.83 1x0mA1 ARG 326 HG3 0.19 0.07 0.08 -0.04 1.67 1.97 1x0mA1 ARG 326 HD2 0.13 -0.11 -0.01 -0.04 3.22 3.19 1x0mA1 ARG 326 HD3 0.14 0.14 0.11 -0.04 3.22 3.57 1x0mA1 LYS 327 H 0.06 0.42 -0.24 -0.55 8.42 8.10 1x0mA1 LYS 327 HA 0.02 0.01 0.42 -0.75 4.32 4.02 1x0mA1 LYS 327 HB2 0.04 0.14 0.17 -0.04 1.87 2.18 1x0mA1 LYS 327 HB3 0.02 -0.08 0.07 -0.04 1.79 1.76 1x0mA1 LYS 327 HG2 0.04 -0.08 0.09 -0.04 1.46 1.46 1x0mA1 LYS 327 HG3 0.05 0.51 0.23 -0.04 1.46 2.21 1x0mA1 LYS 327 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1x0mA1 LYS 327 HD3 0.03 -0.07 0.04 -0.04 1.68 1.64 1x0mA1 LYS 327 HE2 0.03 -0.04 0.02 -0.04 2.99 2.97 1x0mA1 LYS 327 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 1x0mA1 PHE 328 H 0.08 0.34 -0.27 -0.55 8.34 7.94 1x0mA1 PHE 328 HA -0.09 0.02 0.52 -0.75 4.62 4.30 1x0mA1 PHE 328 HB2 -0.17 0.05 0.13 -0.04 3.15 3.12 1x0mA1 PHE 328 HB3 -0.42 0.11 0.19 -0.04 3.06 2.90 1x0mA1 PHE 328 HD2 -0.33 0.03 -0.13 -0.04 7.28 6.81 1x0mA1 PHE 328 HE2 0.04 0.05 0.00 -0.04 7.38 7.43 1x0mA1 PHE 328 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.19 1x0mA1 TYR 329 H 0.02 0.53 0.01 -0.55 8.29 8.30 1x0mA1 TYR 329 HA -0.04 0.08 0.66 -0.75 4.56 4.51 1x0mA1 TYR 329 HB2 -0.22 0.10 0.09 -0.04 3.06 2.99 1x0mA1 TYR 329 HB3 -0.21 -0.04 -0.01 -0.04 2.98 2.69 1x0mA1 TYR 329 HD2 0.31 0.04 -0.01 -0.04 7.15 7.45 1x0mA1 TYR 329 HE2 0.20 0.08 0.07 -0.04 6.85 7.15 1x0mA1 LYS 330 H -0.24 0.66 -0.03 -0.55 8.42 8.27 1x0mA1 LYS 330 HA -0.56 -0.03 0.36 -0.75 4.32 3.33 1x0mA1 LYS 330 HB2 -0.05 0.11 0.17 -0.04 1.87 2.06 1x0mA1 LYS 330 HB3 -0.09 0.09 0.13 -0.04 1.79 1.89 1x0mA1 LYS 330 HG2 -0.08 -0.09 -0.25 -0.04 1.46 1.00 1x0mA1 LYS 330 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.36 1x0mA1 LYS 330 HD2 0.06 0.18 0.08 -0.04 1.69 1.97 1x0mA1 LYS 330 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1x0mA1 LYS 330 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1x0mA1 LYS 330 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1x0mA1 PRO 331 HA -0.13 0.02 0.52 -0.51 4.44 4.34 1x0mA1 PRO 331 HB2 -0.14 -0.05 0.02 -0.04 2.28 2.08 1x0mA1 PRO 331 HB3 -0.11 0.01 0.10 -0.04 2.02 1.99 1x0mA1 PRO 331 HG2 -0.23 0.10 0.03 -0.04 2.03 1.89 1x0mA1 PRO 331 HG3 -0.16 0.06 0.10 -0.04 2.03 1.99 1x0mA1 PRO 331 HD2 -0.16 0.08 -0.46 -0.04 3.68 3.10 1x0mA1 PRO 331 HD3 -0.11 0.12 0.10 -0.04 3.65 3.72 1x0mA1 ARG 332 H -0.17 0.39 -0.37 -0.55 8.46 7.75 1x0mA1 ARG 332 HA -0.11 -0.05 0.57 -0.75 4.34 3.99 1x0mA1 ARG 332 HB2 0.11 0.11 0.18 -0.04 1.90 2.26 1x0mA1 ARG 332 HB3 0.10 0.20 0.16 -0.04 1.80 2.22 1x0mA1 ARG 332 HG2 -0.16 -0.21 0.07 -0.04 1.67 1.33 1x0mA1 ARG 332 HG3 -0.20 0.28 0.21 -0.04 1.67 1.93 1x0mA1 ARG 332 HD2 0.19 -0.03 0.09 -0.04 3.22 3.44 1x0mA1 ARG 332 HD3 0.07 0.23 0.11 -0.04 3.22 3.59 1x0mA1 ARG 333 H -0.41 0.57 -0.05 -0.55 8.46 8.01 1x0mA1 ARG 333 HA -1.42 0.01 0.41 -0.75 4.34 2.59 1x0mA1 ARG 333 HB2 -1.13 0.00 -0.04 -0.04 1.90 0.69 1x0mA1 ARG 333 HB3 -0.44 0.13 0.10 -0.04 1.80 1.55 1x0mA1 ARG 333 HG2 -0.37 -0.09 -0.33 -0.04 1.67 0.84 1x0mA1 ARG 333 HG3 -0.65 -0.03 -0.11 -0.04 1.67 0.84 1x0mA1 ARG 333 HD2 -0.04 0.19 -0.08 -0.04 3.22 3.24 1x0mA1 ARG 333 HD3 0.06 -0.06 -0.19 -0.04 3.22 2.99 1x0mA1 ASP 334 H -0.25 0.62 -0.06 -0.55 8.40 8.16 1x0mA1 ASP 334 HA -0.14 0.01 0.35 -0.75 4.63 4.10 1x0mA1 ASP 334 HB2 -0.13 0.04 0.13 -0.04 2.71 2.71 1x0mA1 ASP 334 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.53 1x0mA1 ALA 335 H -0.17 0.53 -0.32 -0.55 8.40 7.89 1x0mA1 ALA 335 HA -0.11 0.01 0.45 -0.75 4.34 3.93 1x0mA1 ALA 335 HB3 -0.09 0.03 0.15 -0.04 1.41 1.45 1x0mA1 MET 336 H -0.19 0.52 -0.21 -0.55 8.47 8.05 1x0mA1 MET 336 HA -0.12 0.00 0.43 -0.75 4.52 4.07 1x0mA1 MET 336 HB2 -0.05 0.04 0.09 -0.04 2.15 2.19 1x0mA1 MET 336 HB3 -0.19 0.12 0.09 -0.04 2.03 2.01 1x0mA1 MET 336 HG2 -0.14 -0.01 -0.20 -0.04 2.63 2.24 1x0mA1 MET 336 HG3 -0.07 -0.04 -0.01 -0.04 2.56 2.40 1x0mA1 MET 336 HE3 0.11 0.05 -0.09 -0.04 2.10 2.12 1x0mA1 LEU 337 H -0.19 0.61 -0.10 -0.55 8.37 8.14 1x0mA1 LEU 337 HA -0.23 0.03 0.44 -0.75 4.35 3.83 1x0mA1 LEU 337 HB2 -0.08 0.07 0.10 -0.04 1.64 1.68 1x0mA1 LEU 337 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1x0mA1 LEU 337 HG -0.12 0.07 -0.00 -0.04 1.64 1.55 1x0mA1 LEU 337 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1x0mA1 LEU 337 HD23 0.15 -0.00 0.03 -0.04 0.89 1.02 1x0mA1 GLU 338 H -0.14 0.54 -0.25 -0.55 8.60 8.20 1x0mA1 GLU 338 HA -0.10 0.03 0.43 -0.75 4.29 3.90 1x0mA1 GLU 338 HB2 -0.10 0.03 0.11 -0.04 2.09 2.09 1x0mA1 GLU 338 HB3 -0.14 0.09 0.17 -0.04 1.99 2.08 1x0mA1 GLU 338 HG2 -0.18 -0.01 -0.22 -0.04 2.34 1.89 1x0mA1 GLU 338 HG3 -0.09 -0.03 -0.00 -0.04 2.34 2.17 1x0mA1 ALA 339 H -0.23 0.53 -0.14 -0.55 8.40 8.02 1x0mA1 ALA 339 HA -0.73 0.02 0.39 -0.75 4.34 3.27 1x0mA1 ALA 339 HB3 -0.16 0.01 0.09 -0.04 1.41 1.31 1x0mA1 LEU 340 H -0.39 0.57 -0.20 -0.55 8.37 7.80 1x0mA1 LEU 340 HA -0.46 -0.01 0.41 -0.75 4.35 3.52 1x0mA1 LEU 340 HB2 -1.10 0.09 0.13 -0.04 1.64 0.72 1x0mA1 LEU 340 HB3 -2.30 -0.02 -0.07 -0.04 1.64 -0.79 1x0mA1 LEU 340 HG -0.45 0.17 0.06 -0.04 1.64 1.38 1x0mA1 LEU 340 HD13 -0.76 -0.03 -0.13 -0.04 0.93 -0.03 1x0mA1 LEU 340 HD23 -0.44 -0.02 -0.07 -0.04 0.89 0.31 1x0mA1 GLU 341 H -0.23 0.52 -0.13 -0.55 8.60 8.21 1x0mA1 GLU 341 HA 0.48 0.02 0.33 -0.75 4.29 4.36 1x0mA1 GLU 341 HB2 0.33 -0.04 0.11 -0.04 2.09 2.45 1x0mA1 GLU 341 HB3 0.02 0.11 0.13 -0.04 1.99 2.21 1x0mA1 GLU 341 HG2 0.08 -0.08 -0.01 -0.04 2.34 2.29 1x0mA1 GLU 341 HG3 0.05 0.03 -0.20 -0.04 2.34 2.18 1x0mA1 GLU 342 H -0.29 0.21 -0.60 -0.55 8.60 7.38 1x0mA1 GLU 342 HA -0.03 0.14 0.87 -0.75 4.29 4.52 1x0mA1 GLU 342 HB2 -0.67 0.05 0.10 -0.04 2.09 1.53 1x0mA1 GLU 342 HB3 -0.21 -0.08 -0.02 -0.04 1.99 1.65 1x0mA1 GLU 342 HG2 -0.16 0.09 -0.06 -0.04 2.34 2.17 1x0mA1 GLU 342 HG3 -0.16 -0.10 -0.03 -0.04 2.34 2.01 1x0mA1 PHE 343 H -0.24 0.53 0.11 -0.55 8.34 8.19 1x0mA1 PHE 343 HA -0.01 0.12 0.81 -0.75 4.62 4.78 1x0mA1 PHE 343 HB2 -0.08 0.06 0.00 -0.04 3.15 3.08 1x0mA1 PHE 343 HB3 -0.04 -0.08 0.04 -0.04 3.06 2.94 1x0mA1 PHE 343 HD2 -0.04 0.04 -0.27 -0.04 7.28 6.96 1x0mA1 PHE 343 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 1x0mA1 PHE 343 HZ -0.03 -0.07 -0.03 -0.04 7.32 7.15 1x0mA1 MET 344 H 0.01 0.50 0.12 -0.55 8.47 8.55 1x0mA1 MET 344 HA 0.07 0.01 0.49 -0.75 4.52 4.33 1x0mA1 MET 344 HB2 0.12 0.18 0.07 -0.04 2.15 2.48 1x0mA1 MET 344 HB3 0.25 0.04 -0.05 -0.04 2.03 2.23 1x0mA1 MET 344 HG2 -0.23 -0.05 0.07 -0.04 2.63 2.38 1x0mA1 MET 344 HG3 -0.24 -0.08 -0.08 -0.04 2.56 2.12 1x0mA1 MET 344 HE3 -0.06 -0.02 -0.18 -0.04 2.10 1.80 1x0mA1 PRO 345 HA 0.07 0.11 0.55 -0.51 4.44 4.66 1x0mA1 PRO 345 HB2 0.04 -0.00 0.11 -0.04 2.28 2.39 1x0mA1 PRO 345 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 1x0mA1 PRO 345 HG2 0.05 0.03 -0.05 -0.04 2.03 2.02 1x0mA1 PRO 345 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 1x0mA1 PRO 345 HD2 0.07 -0.00 0.21 -0.04 3.68 3.92 1x0mA1 PRO 345 HD3 0.05 0.24 0.25 -0.04 3.65 4.15 1x0mA1 GLU 346 H 0.04 0.07 0.15 -0.55 8.60 8.31 1x0mA1 GLU 346 HA 0.04 0.06 0.41 -0.75 4.29 4.05 1x0mA1 GLU 346 HB2 0.02 -0.01 0.16 -0.04 2.09 2.23 1x0mA1 GLU 346 HB3 0.02 0.01 -0.04 -0.04 1.99 1.93 1x0mA1 GLU 346 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 1x0mA1 GLU 346 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 1x0mA1 GLY 347 H 0.01 0.13 0.11 -0.55 8.43 8.13 1x0mA1 GLY 347 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.79 1x0mA1 GLY 347 HA3 0.01 0.16 0.71 -0.51 4.01 4.38 1x0mA1 VAL 348 H 0.07 0.41 -0.38 -0.55 8.24 7.79 1x0mA1 VAL 348 HA 0.06 0.16 0.66 -0.75 4.13 4.26 1x0mA1 VAL 348 HB 0.27 0.09 0.00 -0.04 2.12 2.44 1x0mA1 VAL 348 HG13 0.24 -0.02 -0.17 -0.04 0.97 0.98 1x0mA1 VAL 348 HG23 0.06 -0.00 -0.06 -0.04 0.95 0.92 1x0mA1 LYS 349 H 0.06 0.68 0.42 -0.55 8.42 9.03 1x0mA1 LYS 349 HA -0.41 0.18 0.86 -0.75 4.32 4.21 1x0mA1 LYS 349 HB2 -0.04 -0.04 0.07 -0.04 1.87 1.82 1x0mA1 LYS 349 HB3 -0.15 -0.06 0.07 -0.04 1.79 1.60 1x0mA1 LYS 349 HG2 -0.18 0.05 -0.16 -0.04 1.46 1.14 1x0mA1 LYS 349 HG3 -0.07 0.19 -0.33 -0.04 1.46 1.22 1x0mA1 LYS 349 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.53 1x0mA1 LYS 349 HD3 -0.09 -0.05 -0.03 -0.04 1.68 1.47 1x0mA1 LYS 349 HE2 -0.04 0.05 -0.05 -0.04 2.99 2.91 1x0mA1 LYS 349 HE3 -0.04 -0.07 -0.03 -0.04 2.99 2.81 1x0mA1 TRP 350 H -0.57 0.29 0.21 -0.55 7.97 7.35 1x0mA1 TRP 350 HA 0.04 0.22 0.85 -0.75 4.62 4.97 1x0mA1 TRP 350 HB2 0.04 0.02 0.00 -0.04 3.23 3.25 1x0mA1 TRP 350 HB3 -0.01 0.01 -0.18 -0.04 3.23 3.01 1x0mA1 TRP 350 HD1 0.02 0.30 -0.23 -0.04 7.22 7.27 1x0mA1 TRP 350 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1x0mA1 TRP 350 HE3 -0.02 -0.03 -0.53 -0.04 7.59 6.97 1x0mA1 TRP 350 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.28 1x0mA1 TRP 350 HZ3 -0.01 0.10 -0.23 -0.04 7.13 6.95 1x0mA1 TRP 350 HH2 -0.02 0.13 -0.21 -0.04 7.19 7.06 1x0mA1 THR 351 H 0.34 0.39 0.31 -0.55 8.28 8.78 1x0mA1 THR 351 HA 0.11 0.06 0.63 -0.75 4.39 4.44 1x0mA1 THR 351 HB 0.14 -0.05 0.06 -0.04 4.32 4.43 1x0mA1 THR 351 HG23 0.22 0.01 0.02 -0.04 1.22 1.43 1x0mA1 LYS 352 H 0.11 0.10 0.08 -0.55 8.42 8.17 1x0mA1 LYS 352 HA 0.18 0.22 0.84 -0.75 4.32 4.80 1x0mA1 LYS 352 HB2 0.07 -0.08 0.21 -0.04 1.87 2.04 1x0mA1 LYS 352 HB3 0.10 0.03 0.08 -0.04 1.79 1.95 1x0mA1 LYS 352 HG2 0.27 0.11 -0.15 -0.04 1.46 1.65 1x0mA1 LYS 352 HG3 0.06 -0.00 -0.24 -0.04 1.46 1.23 1x0mA1 LYS 352 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 1x0mA1 LYS 352 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.71 1x0mA1 LYS 352 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1x0mA1 LYS 352 HE3 0.16 0.04 -0.03 -0.04 2.99 3.12 1x0mA1 PRO 353 HA 0.14 0.01 0.66 -0.51 4.44 4.74 1x0mA1 PRO 353 HB2 0.09 0.09 0.19 -0.04 2.28 2.61 1x0mA1 PRO 353 HB3 0.16 0.24 0.35 -0.04 2.02 2.73 1x0mA1 PRO 353 HG2 0.13 -0.05 0.01 -0.04 2.03 2.08 1x0mA1 PRO 353 HG3 0.26 0.33 0.10 -0.04 2.03 2.68 1x0mA1 PRO 353 HD2 0.15 0.13 0.11 -0.04 3.68 4.03 1x0mA1 PRO 353 HD3 0.19 0.05 -0.08 -0.04 3.65 3.77 1x0mA1 GLU 354 H 0.18 0.08 0.23 -0.55 8.60 8.54 1x0mA1 GLU 354 HA 0.04 0.17 0.69 -0.75 4.29 4.43 1x0mA1 GLU 354 HB2 0.32 -0.08 0.10 -0.04 2.09 2.39 1x0mA1 GLU 354 HB3 0.11 0.25 0.15 -0.04 1.99 2.46 1x0mA1 GLU 354 HG2 0.08 0.06 -0.06 -0.04 2.34 2.39 1x0mA1 GLU 354 HG3 0.12 -0.01 0.06 -0.04 2.34 2.47 1x0mA1 GLY 355 H -0.33 0.16 -0.10 -0.55 8.43 7.62 1x0mA1 GLY 355 HA2 -1.21 0.08 0.41 -0.51 4.01 2.79 1x0mA1 GLY 355 HA3 -2.07 0.14 0.50 -0.51 4.01 2.07 1x0mA1 GLY 356 H -0.74 0.58 0.26 -0.55 8.43 7.98 1x0mA1 GLY 356 HA2 -0.11 -0.02 0.36 -0.51 4.01 3.73 1x0mA1 GLY 356 HA3 -0.16 0.07 0.72 -0.51 4.01 4.13 1x0mA1 MET 357 H -0.59 0.06 0.21 -0.55 8.47 7.60 1x0mA1 MET 357 HA -1.18 0.23 0.86 -0.75 4.52 3.68 1x0mA1 MET 357 HB2 -1.75 0.00 -0.02 -0.04 2.15 0.34 1x0mA1 MET 357 HB3 -1.08 -0.07 0.06 -0.04 2.03 0.89 1x0mA1 MET 357 HG2 -0.56 0.10 -0.20 -0.04 2.63 1.93 1x0mA1 MET 357 HG3 -0.44 -0.13 -0.38 -0.04 2.56 1.57 1x0mA1 MET 357 HE3 -0.22 -0.02 -0.42 -0.04 2.10 1.39 1x0mA1 PHE 358 H -0.27 0.06 0.16 -0.55 8.34 7.74 1x0mA1 PHE 358 HA -0.18 0.36 1.31 -0.75 4.62 5.36 1x0mA1 PHE 358 HB2 -0.14 -0.01 -0.03 -0.04 3.15 2.93 1x0mA1 PHE 358 HB3 -0.05 0.11 0.07 -0.04 3.06 3.15 1x0mA1 PHE 358 HD2 -0.26 0.15 -0.10 -0.04 7.28 7.04 1x0mA1 PHE 358 HE2 -0.24 0.09 0.01 -0.04 7.38 7.20 1x0mA1 PHE 358 HZ -0.10 -0.00 0.02 -0.04 7.32 7.19 1x0mA1 ILE 359 H 0.29 0.61 0.35 -0.55 8.25 8.94 1x0mA1 ILE 359 HA 0.28 0.14 0.77 -0.75 4.18 4.61 1x0mA1 ILE 359 HB 0.20 -0.05 0.04 -0.04 1.89 2.04 1x0mA1 ILE 359 HG12 0.19 0.11 -0.02 -0.04 1.49 1.74 1x0mA1 ILE 359 HG13 0.44 -0.08 -0.50 -0.04 1.21 1.03 1x0mA1 ILE 359 HG23 0.15 0.04 -0.14 -0.04 0.93 0.94 1x0mA1 ILE 359 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 1x0mA1 TRP 360 H 0.38 0.20 0.15 -0.55 7.97 8.15 1x0mA1 TRP 360 HA 0.01 0.18 0.88 -0.75 4.62 4.93 1x0mA1 TRP 360 HB2 -0.02 0.03 0.09 -0.04 3.23 3.29 1x0mA1 TRP 360 HB3 0.05 -0.03 0.21 -0.04 3.23 3.41 1x0mA1 TRP 360 HD1 0.04 -0.00 -0.15 -0.04 7.22 7.06 1x0mA1 TRP 360 HE1 0.08 0.01 -0.10 -0.04 10.20 10.14 1x0mA1 TRP 360 HE3 -0.18 0.15 -0.22 -0.04 7.59 7.30 1x0mA1 TRP 360 HZ2 0.25 -0.00 -0.11 -0.04 7.44 7.54 1x0mA1 TRP 360 HZ3 -0.38 -0.01 -0.17 -0.04 7.13 6.53 1x0mA1 TRP 360 HH2 0.21 0.03 -0.03 -0.04 7.19 7.35 1x0mA1 VAL 361 H -0.32 0.64 0.38 -0.55 8.24 8.39 1x0mA1 VAL 361 HA 0.09 0.28 1.22 -0.75 4.13 4.96 1x0mA1 VAL 361 HB -0.20 -0.07 0.04 -0.04 2.12 1.85 1x0mA1 VAL 361 HG13 0.01 0.03 -0.20 -0.04 0.97 0.76 1x0mA1 VAL 361 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1x0mA1 THR 362 H 0.01 0.93 0.37 -0.55 8.28 9.05 1x0mA1 THR 362 HA -0.19 0.19 1.15 -0.75 4.39 4.78 1x0mA1 THR 362 HB -0.00 -0.04 0.10 -0.04 4.32 4.34 1x0mA1 THR 362 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1x0mA1 LEU 363 H -0.09 0.66 0.31 -0.55 8.37 8.70 1x0mA1 LEU 363 HA -0.01 0.15 0.75 -0.75 4.35 4.48 1x0mA1 LEU 363 HB2 -0.05 -0.04 0.01 -0.04 1.64 1.51 1x0mA1 LEU 363 HB3 -0.03 0.08 0.03 -0.04 1.64 1.68 1x0mA1 LEU 363 HG -0.13 -0.04 -0.22 -0.04 1.64 1.20 1x0mA1 LEU 363 HD13 -0.09 -0.02 -0.19 -0.04 0.93 0.58 1x0mA1 LEU 363 HD23 -0.06 0.02 -0.19 -0.04 0.89 0.62 1x0mA1 PRO 364 HA -0.01 -0.00 0.45 -0.51 4.44 4.37 1x0mA1 PRO 364 HB2 -0.00 0.07 0.02 -0.04 2.28 2.33 1x0mA1 PRO 364 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 1x0mA1 PRO 364 HG2 0.01 0.12 0.04 -0.04 2.03 2.15 1x0mA1 PRO 364 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 1x0mA1 PRO 364 HD2 -0.00 0.08 0.11 -0.04 3.68 3.83 1x0mA1 PRO 364 HD3 0.01 0.13 0.01 -0.04 3.65 3.77 1x0mA1 ASP 365 H -0.01 0.06 0.19 -0.55 8.40 8.09 1x0mA1 ASP 365 HA -0.01 0.00 0.41 -0.75 4.63 4.28 1x0mA1 ASP 365 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.73 1x0mA1 ASP 365 HB3 -0.00 0.00 0.16 -0.04 2.70 2.82 1x0mA1 GLY 366 H -0.01 0.07 0.10 -0.55 8.43 8.05 1x0mA1 GLY 366 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 1x0mA1 GLY 366 HA3 -0.00 0.21 0.65 -0.51 4.01 4.36 1x0mA1 ILE 367 H -0.01 0.37 -0.44 -0.55 8.25 7.63 1x0mA1 ILE 367 HA -0.00 0.14 0.65 -0.75 4.18 4.21 1x0mA1 ILE 367 HB -0.02 0.03 -0.01 -0.04 1.89 1.84 1x0mA1 ILE 367 HG12 -0.00 0.05 -0.15 -0.04 1.49 1.34 1x0mA1 ILE 367 HG13 -0.01 0.12 -0.20 -0.04 1.21 1.08 1x0mA1 ILE 367 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.63 1x0mA1 ILE 367 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.77 1x0mA1 ASP 368 H 0.01 0.25 0.09 -0.55 8.40 8.20 1x0mA1 ASP 368 HA -0.00 0.29 0.87 -0.75 4.63 5.04 1x0mA1 ASP 368 HB2 0.00 0.13 -0.01 -0.04 2.71 2.80 1x0mA1 ASP 368 HB3 0.01 -0.05 0.22 -0.04 2.70 2.84 1x0mA1 SER 369 H -0.00 0.60 0.27 -0.55 8.46 8.78 1x0mA1 SER 369 HA 0.08 0.10 0.28 -0.75 4.49 4.20 1x0mA1 SER 369 HB2 0.06 -0.00 -0.04 -0.04 3.95 3.92 1x0mA1 SER 369 HB3 -0.07 0.06 -0.04 -0.04 3.93 3.83 1x0mA1 LYS 370 H 0.05 0.13 -0.18 -0.55 8.42 7.86 1x0mA1 LYS 370 HA 0.06 0.07 0.47 -0.75 4.32 4.16 1x0mA1 LYS 370 HB2 0.03 -0.04 0.14 -0.04 1.87 1.96 1x0mA1 LYS 370 HB3 0.02 0.09 -0.02 -0.04 1.79 1.84 1x0mA1 LYS 370 HG2 0.03 -0.09 0.06 -0.04 1.46 1.43 1x0mA1 LYS 370 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 1x0mA1 LYS 370 HD2 0.01 0.05 -0.04 -0.04 1.69 1.66 1x0mA1 LYS 370 HD3 0.00 0.01 0.08 -0.04 1.68 1.74 1x0mA1 LYS 370 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.90 1x0mA1 LYS 370 HE3 0.00 0.03 -0.01 -0.04 2.99 2.96 1x0mA1 LYS 371 H 0.03 0.14 -0.15 -0.55 8.42 7.88 1x0mA1 LYS 371 HA 0.01 0.11 0.58 -0.75 4.32 4.27 1x0mA1 LYS 371 HB2 0.02 0.09 0.14 -0.04 1.87 2.07 1x0mA1 LYS 371 HB3 0.01 0.03 0.07 -0.04 1.79 1.87 1x0mA1 LYS 371 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1x0mA1 LYS 371 HG3 0.01 -0.11 0.03 -0.04 1.46 1.35 1x0mA1 LYS 371 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1x0mA1 LYS 371 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 1x0mA1 LYS 371 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1x0mA1 LYS 371 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 1x0mA1 MET 372 H 0.06 0.45 -0.09 -0.55 8.47 8.34 1x0mA1 MET 372 HA 0.04 0.07 0.47 -0.75 4.52 4.35 1x0mA1 MET 372 HB2 0.05 0.02 -0.02 -0.04 2.15 2.17 1x0mA1 MET 372 HB3 0.14 0.00 -0.03 -0.04 2.03 2.10 1x0mA1 MET 372 HG2 0.12 -0.06 -0.08 -0.04 2.63 2.58 1x0mA1 MET 372 HG3 0.05 0.04 0.00 -0.04 2.56 2.61 1x0mA1 MET 372 HE3 0.00 -0.01 -0.18 -0.04 2.10 1.87 1x0mA1 LEU 373 H 0.04 0.29 -0.58 -0.55 8.37 7.58 1x0mA1 LEU 373 HA -0.19 0.03 0.36 -0.75 4.35 3.80 1x0mA1 LEU 373 HB2 -0.08 0.20 0.17 -0.04 1.64 1.89 1x0mA1 LEU 373 HB3 -0.11 0.01 -0.02 -0.04 1.64 1.48 1x0mA1 LEU 373 HG -0.69 -0.01 0.05 -0.04 1.64 0.94 1x0mA1 LEU 373 HD13 -0.15 0.00 0.08 -0.04 0.93 0.82 1x0mA1 LEU 373 HD23 -0.41 -0.03 0.13 -0.04 0.89 0.54 1x0mA1 GLU 374 H -0.01 0.30 -0.31 -0.55 8.60 8.03 1x0mA1 GLU 374 HA -0.03 0.05 0.42 -0.75 4.29 3.97 1x0mA1 GLU 374 HB2 -0.00 0.12 0.17 -0.04 2.09 2.34 1x0mA1 GLU 374 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1x0mA1 GLU 374 HG2 -0.02 -0.01 0.09 -0.04 2.34 2.36 1x0mA1 GLU 374 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1x0mA1 ARG 375 H 0.01 0.19 -0.10 -0.55 8.46 8.01 1x0mA1 ARG 375 HA 0.00 0.05 0.43 -0.75 4.34 4.07 1x0mA1 ARG 375 HB2 0.03 0.09 0.07 -0.04 1.90 2.05 1x0mA1 ARG 375 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 1x0mA1 ARG 375 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 1x0mA1 ARG 375 HG3 0.01 -0.07 0.06 -0.04 1.67 1.64 1x0mA1 ARG 375 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1x0mA1 ARG 375 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1x0mA1 ALA 376 H 0.02 0.35 -0.40 -0.55 8.40 7.84 1x0mA1 ALA 376 HA 0.05 0.06 0.44 -0.75 4.34 4.14 1x0mA1 ALA 376 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1x0mA1 ILE 377 H -0.04 0.62 0.09 -0.55 8.25 8.37 1x0mA1 ILE 377 HA -0.02 -0.01 0.43 -0.75 4.18 3.83 1x0mA1 ILE 377 HB -0.03 -0.07 0.04 -0.04 1.89 1.79 1x0mA1 ILE 377 HG12 -0.04 0.21 0.28 -0.04 1.49 1.90 1x0mA1 ILE 377 HG13 -0.02 0.04 -0.09 -0.04 1.21 1.10 1x0mA1 ILE 377 HG23 -0.09 0.03 0.08 -0.04 0.93 0.91 1x0mA1 ILE 377 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.76 1x0mA1 LYS 378 H -0.01 0.34 -0.44 -0.55 8.42 7.76 1x0mA1 LYS 378 HA -0.01 0.00 0.42 -0.75 4.32 3.98 1x0mA1 LYS 378 HB2 -0.00 0.11 0.13 -0.04 1.87 2.07 1x0mA1 LYS 378 HB3 -0.00 0.15 0.03 -0.04 1.79 1.93 1x0mA1 LYS 378 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 1x0mA1 LYS 378 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1x0mA1 LYS 378 HD2 -0.01 0.01 0.09 -0.04 1.69 1.75 1x0mA1 LYS 378 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 1x0mA1 LYS 378 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1x0mA1 LYS 378 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.98 1x0mA1 LYS 379 H 0.00 0.40 -0.53 -0.55 8.42 7.74 1x0mA1 LYS 379 HA -0.00 0.10 0.75 -0.75 4.32 4.41 1x0mA1 LYS 379 HB2 0.01 0.16 0.11 -0.04 1.87 2.12 1x0mA1 LYS 379 HB3 -0.00 -0.08 0.16 -0.04 1.79 1.83 1x0mA1 LYS 379 HG2 -0.00 -0.05 -0.03 -0.04 1.46 1.33 1x0mA1 LYS 379 HG3 0.01 0.22 0.03 -0.04 1.46 1.67 1x0mA1 LYS 379 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1x0mA1 LYS 379 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1x0mA1 LYS 379 HE2 -0.00 -0.02 -0.18 -0.04 2.99 2.74 1x0mA1 LYS 379 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1x0mA1 GLY 380 H -0.00 0.39 -0.38 -0.55 8.43 7.89 1x0mA1 GLY 380 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 1x0mA1 GLY 380 HA3 -0.00 0.07 0.60 -0.51 4.01 4.16 1x0mA1 VAL 381 H 0.01 0.29 0.06 -0.55 8.24 8.04 1x0mA1 VAL 381 HA 0.03 0.36 0.62 -0.75 4.13 4.39 1x0mA1 VAL 381 HB 0.03 0.11 -0.22 -0.04 2.12 2.00 1x0mA1 VAL 381 HG13 0.08 0.01 -0.32 -0.04 0.97 0.69 1x0mA1 VAL 381 HG23 0.09 0.01 -0.03 -0.04 0.95 0.98 1x0mA1 ALA 382 H 0.05 0.42 0.31 -0.55 8.40 8.63 1x0mA1 ALA 382 HA -0.16 0.22 0.84 -0.75 4.34 4.49 1x0mA1 ALA 382 HB3 -0.05 -0.02 -0.01 -0.04 1.41 1.30 1x0mA1 TYR 383 H -0.38 0.40 0.22 -0.55 8.29 7.99 1x0mA1 TYR 383 HA 0.06 0.07 0.30 -0.75 4.56 4.23 1x0mA1 TYR 383 HB2 0.03 0.12 0.01 -0.04 3.06 3.19 1x0mA1 TYR 383 HB3 0.02 0.12 -0.22 -0.04 2.98 2.87 1x0mA1 TYR 383 HD2 0.01 0.00 -0.59 -0.04 7.15 6.53 1x0mA1 TYR 383 HE2 -0.01 0.00 -0.20 -0.04 6.85 6.60 1x0mA1 VAL 384 H 0.30 0.53 0.23 -0.55 8.24 8.75 1x0mA1 VAL 384 HA 0.11 0.23 1.00 -0.75 4.13 4.72 1x0mA1 VAL 384 HB 0.41 -0.12 0.16 -0.04 2.12 2.53 1x0mA1 VAL 384 HG13 0.10 0.02 -0.03 -0.04 0.97 1.02 1x0mA1 VAL 384 HG23 0.17 0.01 0.05 -0.04 0.95 1.13 1x0mA1 PRO 385 HA 0.22 0.15 0.50 -0.51 4.44 4.80 1x0mA1 PRO 385 HB2 0.07 -0.08 0.10 -0.04 2.28 2.34 1x0mA1 PRO 385 HB3 0.12 -0.04 -0.02 -0.04 2.02 2.03 1x0mA1 PRO 385 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 1x0mA1 PRO 385 HG3 0.12 0.19 -0.03 -0.04 2.03 2.26 1x0mA1 PRO 385 HD2 0.03 0.03 0.23 -0.04 3.68 3.92 1x0mA1 PRO 385 HD3 -0.01 0.37 0.27 -0.04 3.65 4.23 1x0mA1 GLY 386 H 0.06 0.76 0.18 -0.55 8.43 8.88 1x0mA1 GLY 386 HA2 0.85 0.06 0.27 -0.51 4.01 4.67 1x0mA1 GLY 386 HA3 0.28 0.02 0.06 -0.51 4.01 3.86 1x0mA1 GLU 387 H 0.17 0.09 -0.35 -0.55 8.60 7.96 1x0mA1 GLU 387 HA 0.22 0.10 0.37 -0.75 4.29 4.23 1x0mA1 GLU 387 HB2 0.06 -0.01 0.02 -0.04 2.09 2.11 1x0mA1 GLU 387 HB3 0.05 0.07 0.02 -0.04 1.99 2.10 1x0mA1 GLU 387 HG2 0.02 0.00 0.07 -0.04 2.34 2.40 1x0mA1 GLU 387 HG3 0.00 0.36 0.22 -0.04 2.34 2.89 1x0mA1 ALA 388 H 0.02 0.29 -0.35 -0.55 8.40 7.81 1x0mA1 ALA 388 HA -0.06 0.14 0.45 -0.75 4.34 4.12 1x0mA1 ALA 388 HB3 -0.35 -0.00 0.05 -0.04 1.41 1.07 1x0mA1 PHE 389 H 0.23 0.55 -0.31 -0.55 8.34 8.25 1x0mA1 PHE 389 HA -0.05 0.11 0.66 -0.75 4.62 4.59 1x0mA1 PHE 389 HB2 0.01 0.13 0.11 -0.04 3.15 3.36 1x0mA1 PHE 389 HB3 -0.25 -0.07 0.24 -0.04 3.06 2.94 1x0mA1 PHE 389 HD2 0.11 0.01 0.07 -0.04 7.28 7.43 1x0mA1 PHE 389 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.20 1x0mA1 PHE 389 HZ -0.08 0.06 -0.04 -0.04 7.32 7.22 1x0mA1 TYR 390 H 0.28 0.45 -0.36 -0.55 8.29 8.11 1x0mA1 TYR 390 HA 0.02 0.12 0.96 -0.75 4.56 4.90 1x0mA1 TYR 390 HB2 0.07 0.18 0.18 -0.04 3.06 3.45 1x0mA1 TYR 390 HB3 0.05 -0.19 0.04 -0.04 2.98 2.85 1x0mA1 TYR 390 HD2 0.15 0.09 -0.07 -0.04 7.15 7.28 1x0mA1 TYR 390 HE2 0.33 0.03 -0.26 -0.04 6.85 6.91 1x0mA1 ALA 391 H -0.08 0.16 0.08 -0.55 8.40 8.02 1x0mA1 ALA 391 HA -0.22 0.13 0.34 -0.75 4.34 3.83 1x0mA1 ALA 391 HB3 -0.54 0.01 -0.00 -0.04 1.41 0.84 1x0mA1 HIS 392 H 0.01 -0.06 -0.14 -0.55 8.41 7.68 1x0mA1 HIS 392 HA 0.06 0.29 0.68 -0.75 4.63 4.91 1x0mA1 HIS 392 HB2 0.07 -0.11 -0.08 -0.04 3.26 3.10 1x0mA1 HIS 392 HB3 0.05 0.08 0.01 -0.04 3.20 3.30 1x0mA1 HIS 392 HD2 0.09 0.10 -0.08 -0.04 6.97 7.03 1x0mA1 HIS 392 HE1 0.09 0.21 -0.07 -0.04 7.75 7.93 1x0mA1 ARG 393 H 0.18 -0.09 -0.48 -0.55 8.46 7.51 1x0mA1 ARG 393 HA 0.09 -0.06 0.35 -0.75 4.34 3.96 1x0mA1 ARG 393 HB2 0.06 0.18 -0.06 -0.04 1.90 2.04 1x0mA1 ARG 393 HB3 0.04 -0.09 0.11 -0.04 1.80 1.82 1x0mA1 ARG 393 HG2 0.10 0.23 0.10 -0.04 1.67 2.06 1x0mA1 ARG 393 HG3 0.07 0.10 -0.28 -0.04 1.67 1.52 1x0mA1 ARG 393 HD2 0.04 0.01 -0.07 -0.04 3.22 3.16 1x0mA1 ARG 393 HD3 0.04 -0.12 -0.07 -0.04 3.22 3.02 1x0mA1 ASP 394 H -0.09 -0.02 -0.07 -0.55 8.40 7.67 1x0mA1 ASP 394 HA -0.03 0.30 0.82 -0.75 4.63 4.96 1x0mA1 ASP 394 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1x0mA1 ASP 394 HB3 0.02 0.13 -0.12 -0.04 2.70 2.69 1x0mA1 VAL 395 H -0.36 0.13 -0.08 -0.55 8.24 7.38 1x0mA1 VAL 395 HA -0.15 0.22 0.87 -0.75 4.13 4.31 1x0mA1 VAL 395 HB -1.09 -0.04 -0.00 -0.04 2.12 0.94 1x0mA1 VAL 395 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 1x0mA1 VAL 395 HG23 -0.25 0.01 -0.22 -0.04 0.95 0.46 1x0mA1 LYS 396 H -0.07 0.22 0.10 -0.55 8.42 8.12 1x0mA1 LYS 396 HA -0.02 0.17 1.06 -0.75 4.32 4.77 1x0mA1 LYS 396 HB2 -0.02 0.05 0.05 -0.04 1.87 1.92 1x0mA1 LYS 396 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1x0mA1 LYS 396 HG2 -0.04 0.00 -0.02 -0.04 1.46 1.36 1x0mA1 LYS 396 HG3 -0.02 0.08 -0.07 -0.04 1.46 1.41 1x0mA1 LYS 396 HD2 -0.06 -0.22 -0.79 -0.04 1.69 0.57 1x0mA1 LYS 396 HD3 -0.03 0.13 -0.27 -0.04 1.68 1.47 1x0mA1 LYS 396 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1x0mA1 LYS 396 HE3 -0.01 -0.09 -0.11 -0.04 2.99 2.74 1x0mA1 ASN 397 H -0.05 0.06 0.02 -0.55 8.53 8.02 1x0mA1 ASN 397 HA -0.05 0.23 1.02 -0.75 4.76 5.20 1x0mA1 ASN 397 HB2 -0.04 0.14 0.13 -0.04 2.88 3.06 1x0mA1 ASN 397 HB3 -0.03 0.02 0.06 -0.04 2.79 2.80 1x0mA1 ASN 397 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1x0mA1 ASN 397 HD22 -0.02 0.50 0.01 -0.04 7.74 8.19 1x0mA1 THR 398 H -0.09 0.05 -0.31 -0.55 8.28 7.38 1x0mA1 THR 398 HA -0.39 0.50 1.14 -0.75 4.39 4.89 1x0mA1 THR 398 HB -1.34 0.07 0.06 -0.04 4.32 3.07 1x0mA1 THR 398 HG23 0.05 -0.01 -0.23 -0.04 1.22 0.99 1x0mA1 MET 399 H -0.96 0.55 0.33 -0.55 8.47 7.85 1x0mA1 MET 399 HA -0.15 -0.01 0.65 -0.75 4.52 4.25 1x0mA1 MET 399 HB2 -0.18 0.06 -0.09 -0.04 2.15 1.90 1x0mA1 MET 399 HB3 -0.26 0.01 -0.17 -0.04 2.03 1.57 1x0mA1 MET 399 HG2 -0.39 0.03 -0.17 -0.04 2.63 2.05 1x0mA1 MET 399 HG3 -0.36 0.03 -0.23 -0.04 2.56 1.96 1x0mA1 MET 399 HE3 -0.27 0.02 -0.21 -0.04 2.10 1.59 1x0mA1 ARG 400 H 0.16 0.58 0.28 -0.55 8.46 8.93 1x0mA1 ARG 400 HA 0.20 0.23 1.01 -0.75 4.34 5.02 1x0mA1 ARG 400 HB2 0.09 -0.11 0.04 -0.04 1.90 1.87 1x0mA1 ARG 400 HB3 0.15 -0.04 0.14 -0.04 1.80 2.01 1x0mA1 ARG 400 HG2 0.00 0.16 -0.15 -0.04 1.67 1.64 1x0mA1 ARG 400 HG3 -0.16 0.13 0.05 -0.04 1.67 1.65 1x0mA1 ARG 400 HD2 -1.86 -0.06 -0.01 -0.04 3.22 1.25 1x0mA1 ARG 400 HD3 -0.97 -0.12 -0.02 -0.04 3.22 2.07 1x0mA1 LEU 401 H 0.18 0.63 0.44 -0.55 8.37 9.07 1x0mA1 LEU 401 HA 0.15 0.26 1.06 -0.75 4.35 5.07 1x0mA1 LEU 401 HB2 0.12 -0.02 0.12 -0.04 1.64 1.82 1x0mA1 LEU 401 HB3 0.10 0.03 0.05 -0.04 1.64 1.78 1x0mA1 LEU 401 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 1x0mA1 LEU 401 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 1x0mA1 LEU 401 HD23 0.03 0.04 -0.18 -0.04 0.89 0.74 1x0mA1 ASN 402 H 0.14 0.44 0.35 -0.55 8.53 8.92 1x0mA1 ASN 402 HA -0.11 0.33 1.09 -0.75 4.76 5.31 1x0mA1 ASN 402 HB2 0.23 0.23 -0.08 -0.04 2.88 3.23 1x0mA1 ASN 402 HB3 0.09 -0.11 -0.06 -0.04 2.79 2.68 1x0mA1 ASN 402 HD21 -0.51 -0.07 -0.01 -0.04 7.03 6.40 1x0mA1 ASN 402 HD22 -0.80 0.38 0.13 -0.04 7.74 7.42 1x0mA1 PHE 403 H -0.86 0.44 0.21 -0.55 8.34 7.58 1x0mA1 PHE 403 HA -0.01 0.20 0.92 -0.75 4.62 4.97 1x0mA1 PHE 403 HB2 -0.06 0.06 -0.03 -0.04 3.15 3.08 1x0mA1 PHE 403 HB3 -0.05 0.01 -0.14 -0.04 3.06 2.85 1x0mA1 PHE 403 HD2 -0.08 -0.02 -0.31 -0.04 7.28 6.82 1x0mA1 PHE 403 HE2 -0.10 0.07 -0.33 -0.04 7.38 6.98 1x0mA1 PHE 403 HZ 0.03 0.05 -0.53 -0.04 7.32 6.83 1x0mA1 THR 404 H -0.31 0.05 0.04 -0.55 8.28 7.50 1x0mA1 THR 404 HA 0.12 0.28 0.84 -0.75 4.39 4.88 1x0mA1 THR 404 HB -0.33 -0.08 0.06 -0.04 4.32 3.93 1x0mA1 THR 404 HG23 -0.99 0.01 0.01 -0.04 1.22 0.21 1x0mA1 TYR 405 H 0.12 -0.01 -0.06 -0.55 8.29 7.79 1x0mA1 TYR 405 HA 0.07 0.14 0.58 -0.75 4.56 4.60 1x0mA1 TYR 405 HB2 0.01 0.04 -0.03 -0.04 3.06 3.04 1x0mA1 TYR 405 HB3 0.02 0.01 -0.06 -0.04 2.98 2.91 1x0mA1 TYR 405 HD2 0.03 0.04 -0.12 -0.04 7.15 7.06 1x0mA1 TYR 405 HE2 0.01 0.01 0.03 -0.04 6.85 6.86 1x0mA1 VAL 406 H 0.10 0.03 -0.25 -0.55 8.24 7.58 1x0mA1 VAL 406 HA -0.05 0.14 0.77 -0.75 4.13 4.24 1x0mA1 VAL 406 HB 0.06 0.03 -0.03 -0.04 2.12 2.14 1x0mA1 VAL 406 HG13 0.02 0.05 -0.10 -0.04 0.97 0.89 1x0mA1 VAL 406 HG23 0.07 0.00 -0.03 -0.04 0.95 0.96 1x0mA1 ASP 407 H -0.02 0.10 0.13 -0.55 8.40 8.07 1x0mA1 ASP 407 HA -0.02 0.19 0.51 -0.75 4.63 4.56 1x0mA1 ASP 407 HB2 -0.02 -0.08 0.12 -0.04 2.71 2.69 1x0mA1 ASP 407 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.70 1x0mA1 GLU 408 H -0.07 0.22 0.18 -0.55 8.60 8.39 1x0mA1 GLU 408 HA -0.04 0.14 0.39 -0.75 4.29 4.03 1x0mA1 GLU 408 HB2 -0.07 -0.04 0.13 -0.04 2.09 2.07 1x0mA1 GLU 408 HB3 -0.07 0.05 0.04 -0.04 1.99 1.97 1x0mA1 GLU 408 HG2 -0.10 0.08 -0.01 -0.04 2.34 2.26 1x0mA1 GLU 408 HG3 -0.13 0.01 0.11 -0.04 2.34 2.29 1x0mA1 ASP 409 H -0.03 0.09 -0.15 -0.55 8.40 7.75 1x0mA1 ASP 409 HA -0.01 0.12 0.44 -0.75 4.63 4.42 1x0mA1 ASP 409 HB2 -0.01 0.06 0.03 -0.04 2.71 2.76 1x0mA1 ASP 409 HB3 -0.02 0.03 0.09 -0.04 2.70 2.76 1x0mA1 LYS 410 H -0.01 0.12 -0.32 -0.55 8.42 7.66 1x0mA1 LYS 410 HA 0.00 0.11 0.53 -0.75 4.32 4.21 1x0mA1 LYS 410 HB2 0.00 0.06 0.09 -0.04 1.87 1.98 1x0mA1 LYS 410 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1x0mA1 LYS 410 HG2 -0.01 -0.11 0.01 -0.04 1.46 1.30 1x0mA1 LYS 410 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 1x0mA1 LYS 410 HD2 -0.00 0.08 0.03 -0.04 1.69 1.76 1x0mA1 LYS 410 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1x0mA1 LYS 410 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.99 1x0mA1 LYS 410 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.84 1x0mA1 ILE 411 H 0.00 0.37 -0.24 -0.55 8.25 7.84 1x0mA1 ILE 411 HA 0.03 0.04 0.36 -0.75 4.18 3.85 1x0mA1 ILE 411 HB -0.01 0.14 0.15 -0.04 1.89 2.13 1x0mA1 ILE 411 HG12 0.05 -0.02 -0.04 -0.04 1.49 1.43 1x0mA1 ILE 411 HG13 0.02 0.15 -0.26 -0.04 1.21 1.08 1x0mA1 ILE 411 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.67 1x0mA1 ILE 411 HD13 0.02 0.04 -0.00 -0.04 0.88 0.90 1x0mA1 MET 412 H 0.02 0.42 -0.12 -0.55 8.47 8.23 1x0mA1 MET 412 HA 0.09 0.04 0.34 -0.75 4.52 4.24 1x0mA1 MET 412 HB2 0.07 0.06 0.10 -0.04 2.15 2.33 1x0mA1 MET 412 HB3 0.17 0.00 0.03 -0.04 2.03 2.19 1x0mA1 MET 412 HG2 -0.00 0.21 0.14 -0.04 2.63 2.94 1x0mA1 MET 412 HG3 0.02 -0.03 0.04 -0.04 2.56 2.54 1x0mA1 MET 412 HE3 -0.06 -0.04 -0.17 -0.04 2.10 1.79 1x0mA1 GLU 413 H 0.04 0.29 -0.22 -0.55 8.60 8.17 1x0mA1 GLU 413 HA -0.01 0.04 0.48 -0.75 4.29 4.04 1x0mA1 GLU 413 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 1x0mA1 GLU 413 HB3 0.01 0.06 0.14 -0.04 1.99 2.15 1x0mA1 GLU 413 HG2 -0.01 0.06 -0.05 -0.04 2.34 2.30 1x0mA1 GLU 413 HG3 -0.03 -0.03 0.12 -0.04 2.34 2.36 1x0mA1 GLY 414 H 0.03 0.50 -0.26 -0.55 8.43 8.16 1x0mA1 GLY 414 HA2 0.02 0.10 0.55 -0.51 4.01 4.17 1x0mA1 GLY 414 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 1x0mA1 ILE 415 H 0.05 0.72 0.03 -0.55 8.25 8.50 1x0mA1 ILE 415 HA 0.01 -0.01 0.33 -0.75 4.18 3.76 1x0mA1 ILE 415 HB 0.12 0.10 0.05 -0.04 1.89 2.13 1x0mA1 ILE 415 HG12 0.00 0.21 0.09 -0.04 1.49 1.75 1x0mA1 ILE 415 HG13 -0.09 -0.02 0.00 -0.04 1.21 1.07 1x0mA1 ILE 415 HG23 -0.05 -0.03 -0.30 -0.04 0.93 0.51 1x0mA1 ILE 415 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.70 1x0mA1 LYS 416 H 0.08 0.39 -0.40 -0.55 8.42 7.94 1x0mA1 LYS 416 HA -0.17 0.04 0.41 -0.75 4.32 3.85 1x0mA1 LYS 416 HB2 -0.19 0.23 0.21 -0.04 1.87 2.07 1x0mA1 LYS 416 HB3 -0.21 0.05 0.06 -0.04 1.79 1.65 1x0mA1 LYS 416 HG2 -2.27 0.01 0.03 -0.04 1.46 -0.81 1x0mA1 LYS 416 HG3 -0.68 -0.04 0.00 -0.04 1.46 0.70 1x0mA1 LYS 416 HD2 -0.31 -0.01 -0.06 -0.04 1.69 1.27 1x0mA1 LYS 416 HD3 -0.37 -0.05 0.06 -0.04 1.68 1.28 1x0mA1 LYS 416 HE2 -0.84 0.05 0.01 -0.04 2.99 2.17 1x0mA1 LYS 416 HE3 -0.48 -0.03 -0.01 -0.04 2.99 2.43 1x0mA1 ARG 417 H -0.03 0.56 -0.08 -0.55 8.46 8.35 1x0mA1 ARG 417 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1x0mA1 ARG 417 HB2 0.01 0.09 0.08 -0.04 1.90 2.04 1x0mA1 ARG 417 HB3 -0.00 0.02 -0.07 -0.04 1.80 1.71 1x0mA1 ARG 417 HG2 -0.03 -0.09 0.11 -0.04 1.67 1.63 1x0mA1 ARG 417 HG3 -0.03 0.15 0.20 -0.04 1.67 1.95 1x0mA1 ARG 417 HD2 0.00 0.00 0.10 -0.04 3.22 3.28 1x0mA1 ARG 417 HD3 -0.00 0.27 0.17 -0.04 3.22 3.62 1x0mA1 LEU 418 H 0.01 0.43 -0.43 -0.55 8.37 7.84 1x0mA1 LEU 418 HA 0.05 0.01 0.39 -0.75 4.35 4.05 1x0mA1 LEU 418 HB2 0.04 0.15 0.02 -0.04 1.64 1.80 1x0mA1 LEU 418 HB3 -0.01 0.09 -0.04 -0.04 1.64 1.64 1x0mA1 LEU 418 HG 0.11 -0.03 -0.13 -0.04 1.64 1.55 1x0mA1 LEU 418 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1x0mA1 LEU 418 HD23 -0.11 -0.03 -0.15 -0.04 0.89 0.56 1x0mA1 ALA 419 H 0.01 0.56 -0.18 -0.55 8.40 8.25 1x0mA1 ALA 419 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1x0mA1 ALA 419 HB3 0.04 0.10 -0.00 -0.04 1.41 1.51 1x0mA1 GLU 420 H -0.03 0.54 -0.16 -0.55 8.60 8.41 1x0mA1 GLU 420 HA -0.01 0.01 0.47 -0.75 4.29 4.01 1x0mA1 GLU 420 HB2 -0.03 0.14 0.10 -0.04 2.09 2.27 1x0mA1 GLU 420 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.87 1x0mA1 GLU 420 HG2 -0.08 0.17 0.05 -0.04 2.34 2.44 1x0mA1 GLU 420 HG3 -0.06 -0.03 0.00 -0.04 2.34 2.20 1x0mA1 THR 421 H 0.01 0.47 -0.29 -0.55 8.28 7.92 1x0mA1 THR 421 HA 0.01 0.00 0.35 -0.75 4.39 4.00 1x0mA1 THR 421 HB 0.04 0.14 0.11 -0.04 4.32 4.58 1x0mA1 THR 421 HG23 0.07 -0.05 -0.21 -0.04 1.22 0.98 1x0mA1 ILE 422 H 0.01 0.49 -0.32 -0.55 8.25 7.88 1x0mA1 ILE 422 HA 0.01 -0.02 0.39 -0.75 4.18 3.81 1x0mA1 ILE 422 HB 0.01 0.18 0.13 -0.04 1.89 2.17 1x0mA1 ILE 422 HG12 -0.03 -0.11 -0.09 -0.04 1.49 1.22 1x0mA1 ILE 422 HG13 -0.02 0.14 -0.03 -0.04 1.21 1.27 1x0mA1 ILE 422 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 1x0mA1 ILE 422 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.65 1x0mA1 LYS 423 H 0.01 0.55 -0.04 -0.55 8.42 8.38 1x0mA1 LYS 423 HA 0.01 0.02 0.40 -0.75 4.32 4.00 1x0mA1 LYS 423 HB2 0.00 0.07 0.19 -0.04 1.87 2.10 1x0mA1 LYS 423 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 1x0mA1 LYS 423 HG2 0.02 -0.08 0.08 -0.04 1.46 1.44 1x0mA1 LYS 423 HG3 0.02 0.30 0.14 -0.04 1.46 1.88 1x0mA1 LYS 423 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1x0mA1 LYS 423 HD3 0.01 -0.08 0.02 -0.04 1.68 1.58 1x0mA1 LYS 423 HE2 0.04 -0.11 0.01 -0.04 2.99 2.89 1x0mA1 LYS 423 HE3 0.04 0.20 0.00 -0.04 2.99 3.20 1x0mA1 GLU 424 H 0.01 0.58 -0.23 -0.55 8.60 8.41 1x0mA1 GLU 424 HA 0.00 0.01 0.52 -0.75 4.29 4.07 1x0mA1 GLU 424 HB2 0.01 0.17 0.13 -0.04 2.09 2.35 1x0mA1 GLU 424 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 1x0mA1 GLU 424 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 1x0mA1 GLU 424 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1x0mA1 GLU 425 H 0.01 0.48 -0.14 -0.55 8.60 8.40 1x0mA1 GLU 425 HA 0.01 0.04 0.39 -0.75 4.29 3.98 1x0mA1 GLU 425 HB2 0.02 0.10 0.12 -0.04 2.09 2.29 1x0mA1 GLU 425 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 1x0mA1 GLU 425 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 1x0mA1 GLU 425 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1x0mA1 LEU 426 H 0.01 0.24 -0.83 -0.55 8.37 7.24 1x0mA1 LEU 426 HA 0.00 0.07 0.58 -0.75 4.35 4.25 1x0mA1 LEU 426 HB2 0.01 0.24 0.10 -0.04 1.64 1.95 1x0mA1 LEU 426 HB3 0.01 -0.08 0.00 -0.04 1.64 1.52 1x0mA1 LEU 426 HG 0.01 0.16 -0.05 -0.04 1.64 1.72 1x0mA1 LEU 426 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1x0mA1 LEU 426 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1x0mA1 LYS 427 H 0.00 0.28 -0.17 -0.55 8.42 7.98 1x0mA1 LYS 427 HA 0.00 0.10 0.68 -0.75 4.32 4.35 1x0mA1 LYS 427 HB2 0.00 -0.00 0.27 -0.04 1.87 2.10 1x0mA1 LYS 427 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1x0mA1 LYS 427 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 1x0mA1 LYS 427 HG3 0.00 0.01 -0.04 -0.04 1.46 1.40 1x0mA1 LYS 427 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1x0mA1 LYS 427 HD3 0.00 0.16 0.08 -0.04 1.68 1.88 1x0mA1 LYS 427 HE2 0.00 -0.01 0.06 -0.04 2.99 3.00 1x0mA1 LYS 427 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 1x0mA1 ALA 428 H 0.00 0.29 0.09 -0.55 8.40 8.24 1x0mA1 ALA 428 HA 0.00 0.22 0.64 -0.75 4.34 4.45 1x0mA1 ALA 428 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40