============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 4 0.900 41.693 24.535 12.567 -99.200 -91.000 TYR 5 0.840 39.352 20.800 10.700 -99.200 -91.000 PHE 11 1.000 28.313 25.228 15.558 -99.200 -91.000 PHE 12 1.000 28.817 19.765 18.104 -99.200 -91.000 PHE 15 1.000 24.027 20.406 15.027 -99.200 -91.000 TYR 22 0.840 26.869 15.387 16.187 -99.200 -91.000 TYR 26 0.840 11.845 4.221 14.245 -99.200 -91.000 PHE 27 1.000 11.782 12.949 12.968 -99.200 -91.000 TYR 39 0.840 13.399 11.417 25.370 -99.200 -91.000 TRP 64 1.040 25.797 15.731 25.278 -99.200 -91.000 TRP6 64 1.020 27.274 16.943 26.676 -99.200 -91.000 PHE 75 1.000 14.092 -1.671 28.265 -99.200 -91.000 HIS 89 0.900 33.212 10.615 33.875 -99.200 -91.000 TRP 112 1.040 36.005 0.367 21.026 -99.200 -91.000 TRP6 112 1.020 37.502 -1.347 20.335 -99.200 -91.000 PHE 115 1.000 33.465 -2.048 30.154 -99.200 -91.000 PHE 128 1.000 31.391 -0.146 13.434 -99.200 -91.000 HIS 130 0.900 32.752 9.311 16.177 -99.200 -91.000 PHE 131 1.000 33.901 2.281 17.646 -99.200 -91.000 HIS 133 0.900 36.935 1.003 6.727 -99.200 -91.000 TYR 136 0.840 35.085 -0.963 11.242 -99.200 -91.000 PHE 139 1.000 32.500 -2.334 18.608 -99.200 -91.000 PHE 140 1.000 31.367 -5.602 14.964 -99.200 -91.000 PHE 144 1.000 30.933 -14.491 20.433 -99.200 -91.000 TYR 161 0.840 25.252 2.313 -0.274 -99.200 -91.000 HIS 162 0.900 34.596 -1.839 -2.397 -99.200 -91.000 TYR 164 0.840 35.744 -2.836 -6.430 -99.200 -91.000 PHE 175 1.000 35.934 9.412 -10.023 -99.200 -91.000 PHE 180 1.000 29.006 15.555 2.350 -99.200 -91.000 PHE 183 1.000 32.746 18.836 4.970 -99.200 -91.000 PHE 189 1.000 31.092 13.007 13.001 -99.200 -91.000 HIS 203 0.900 35.346 -6.302 9.938 -99.200 -91.000 PHE 209 1.000 28.516 -10.378 18.401 -99.200 -91.000 HIS 220 0.900 12.483 6.995 10.345 -99.200 -91.000 TYR 221 0.840 21.547 10.537 10.422 -99.200 -91.000 TRP 228 1.040 20.068 17.410 14.170 -99.200 -91.000 TRP6 228 1.020 21.520 15.546 13.909 -99.200 -91.000 TYR 248 0.840 25.796 29.246 9.884 -99.200 -91.000 TYR 251 0.840 29.894 21.098 12.665 -99.200 -91.000 TYR 254 0.840 27.806 16.097 9.268 -99.200 -91.000 HIS 260 0.900 22.594 16.547 -3.050 -99.200 -91.000 TYR 261 0.840 26.647 13.965 -1.668 -99.200 -91.000 PHE 262 1.000 22.192 9.665 5.373 -99.200 -91.000 TYR 274 0.840 26.539 -6.469 15.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ha3A1 ILE 21 HA 0.01 -0.05 0.16 -0.75 4.18 3.55 3ha3A1 GLN 22 H 0.03 0.27 0.12 -0.55 8.47 8.35 3ha3A1 GLN 22 HA 0.10 0.14 0.56 -0.75 4.36 4.40 3ha3A1 ALA 23 H 0.04 0.10 -0.40 -0.55 8.40 7.60 3ha3A1 ALA 23 HA 0.06 0.12 0.39 -0.75 4.34 4.16 3ha3A1 ALA 23 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 3ha3A1 HIS 24 H 0.06 0.29 -0.44 -0.55 8.41 7.78 3ha3A1 HIS 24 HA -0.12 0.07 0.55 -0.75 4.63 4.37 3ha3A1 HIS 24 HB2 -0.17 0.01 0.10 -0.04 3.26 3.16 3ha3A1 HIS 24 HB3 -0.40 0.07 0.05 -0.04 3.20 2.87 3ha3A1 HIS 24 HD2 -0.13 -0.01 0.06 -0.04 6.97 6.84 3ha3A1 HIS 24 HE1 -0.22 -0.04 -0.04 -0.04 7.75 7.40 3ha3A1 TYR 25 H 0.07 0.24 -0.22 -0.55 8.29 7.83 3ha3A1 TYR 25 HA -0.10 0.11 0.54 -0.75 4.56 4.35 3ha3A1 TYR 25 HB2 0.03 0.07 0.09 -0.04 3.06 3.20 3ha3A1 TYR 25 HB3 -0.01 0.19 0.15 -0.04 2.98 3.27 3ha3A1 TYR 25 HD2 0.02 0.03 0.06 -0.04 7.15 7.23 3ha3A1 TYR 25 HE2 0.08 -0.05 -0.02 -0.04 6.85 6.82 3ha3A1 ASP 26 H 0.03 0.13 -0.52 -0.55 8.40 7.49 3ha3A1 ASP 26 HA 0.12 0.02 0.54 -0.75 4.63 4.55 3ha3A1 ASP 26 HB2 0.02 0.25 0.13 -0.04 2.71 3.08 3ha3A1 ASP 26 HB3 0.05 -0.06 -0.09 -0.04 2.70 2.56 3ha3A1 VAL 27 H 0.18 0.17 0.24 -0.55 8.24 8.28 3ha3A1 VAL 27 HA -0.07 0.19 0.92 -0.75 4.13 4.42 3ha3A1 VAL 27 HB -0.04 -0.01 0.08 -0.04 2.12 2.10 3ha3A1 VAL 27 HG13 -0.61 0.01 0.02 -0.04 0.97 0.35 3ha3A1 VAL 27 HG23 -0.16 0.08 -0.11 -0.04 0.95 0.72 3ha3A1 SER 28 H -0.02 0.18 0.15 -0.55 8.46 8.23 3ha3A1 SER 28 HA 0.13 0.12 0.51 -0.75 4.49 4.50 3ha3A1 SER 28 HB2 0.06 -0.03 0.13 -0.04 3.95 4.07 3ha3A1 SER 28 HB3 0.03 0.15 0.12 -0.04 3.93 4.19 3ha3A1 ASP 29 H 0.18 0.17 0.18 -0.55 8.40 8.38 3ha3A1 ASP 29 HA 0.33 0.08 0.34 -0.75 4.63 4.64 3ha3A1 ASP 29 HB2 0.08 0.02 0.08 -0.04 2.71 2.85 3ha3A1 ASP 29 HB3 0.02 0.06 0.04 -0.04 2.70 2.79 3ha3A1 ASP 30 H 0.05 0.05 -0.28 -0.55 8.40 7.68 3ha3A1 ASP 30 HA -0.05 0.08 0.34 -0.75 4.63 4.25 3ha3A1 ASP 30 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.65 3ha3A1 ASP 30 HB3 0.00 0.09 -0.09 -0.04 2.70 2.67 3ha3A1 PHE 31 H 0.08 0.35 -0.25 -0.55 8.34 7.97 3ha3A1 PHE 31 HA -0.15 0.09 0.40 -0.75 4.62 4.21 3ha3A1 PHE 31 HB2 -0.23 -0.03 0.06 -0.04 3.15 2.91 3ha3A1 PHE 31 HB3 -0.58 0.07 0.08 -0.04 3.06 2.59 3ha3A1 PHE 31 HD2 -0.71 0.03 -0.09 -0.04 7.28 6.47 3ha3A1 PHE 31 HE2 -0.45 -0.02 -0.10 -0.04 7.38 6.77 3ha3A1 PHE 31 HZ -0.06 0.00 -0.09 -0.04 7.32 7.14 3ha3A1 PHE 32 H -0.10 0.25 -0.15 -0.55 8.34 7.79 3ha3A1 PHE 32 HA -0.75 0.03 0.29 -0.75 4.62 3.44 3ha3A1 PHE 32 HB2 -0.23 0.08 0.10 -0.04 3.15 3.06 3ha3A1 PHE 32 HB3 -0.59 -0.03 0.01 -0.04 3.06 2.40 3ha3A1 PHE 32 HD2 -0.38 -0.02 -0.12 -0.04 7.28 6.72 3ha3A1 PHE 32 HE2 0.03 0.06 -0.08 -0.04 7.38 7.35 3ha3A1 PHE 32 HZ 0.09 0.09 0.01 -0.04 7.32 7.48 3ha3A1 ALA 33 H -0.16 0.46 -0.28 -0.55 8.40 7.88 3ha3A1 ALA 33 HA -0.25 0.02 0.42 -0.75 4.34 3.77 3ha3A1 ALA 33 HB3 -0.17 0.03 0.03 -0.04 1.41 1.27 3ha3A1 LEU 34 H -0.32 0.56 -0.52 -0.55 8.37 7.54 3ha3A1 LEU 34 HA -0.11 0.15 0.78 -0.75 4.35 4.41 3ha3A1 LEU 34 HB2 -0.34 0.16 0.12 -0.04 1.64 1.53 3ha3A1 LEU 34 HB3 -0.13 -0.05 0.15 -0.04 1.64 1.58 3ha3A1 LEU 34 HG -0.12 0.01 -0.17 -0.04 1.64 1.32 3ha3A1 LEU 34 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 3ha3A1 LEU 34 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 3ha3A1 PHE 35 H -0.40 0.27 -0.14 -0.55 8.34 7.52 3ha3A1 PHE 35 HA -0.04 0.09 0.19 -0.75 4.62 4.11 3ha3A1 PHE 35 HB2 0.01 0.11 0.21 -0.04 3.15 3.44 3ha3A1 PHE 35 HB3 -0.17 0.02 0.02 -0.04 3.06 2.90 3ha3A1 PHE 35 HD2 -0.65 -0.01 -0.18 -0.04 7.28 6.39 3ha3A1 PHE 35 HE2 -0.90 -0.04 -0.09 -0.04 7.38 6.31 3ha3A1 PHE 35 HZ -0.16 -0.02 -0.05 -0.04 7.32 7.05 3ha3A1 GLN 36 H -0.61 0.42 0.19 -0.55 8.47 7.92 3ha3A1 GLN 36 HA -0.05 0.03 0.47 -0.75 4.36 4.05 3ha3A1 GLN 36 HB2 -0.40 0.09 0.01 -0.04 2.15 1.80 3ha3A1 GLN 36 HB3 -0.15 -0.15 0.03 -0.04 2.02 1.71 3ha3A1 GLN 36 HG2 -0.59 0.09 -0.03 -0.04 2.40 1.83 3ha3A1 GLN 36 HG3 -1.59 -0.03 -0.01 -0.04 2.39 0.72 3ha3A1 GLN 36 HE21 -0.85 -0.03 -0.11 -0.04 6.97 5.94 3ha3A1 GLN 36 HE22 -1.24 -0.01 -0.07 -0.04 7.69 6.33 3ha3A1 ASP 37 H 0.21 0.04 0.13 -0.55 8.40 8.23 3ha3A1 ASP 37 HA 0.07 0.23 0.51 -0.75 4.63 4.69 3ha3A1 ASP 37 HB2 0.07 -0.01 0.16 -0.04 2.71 2.89 3ha3A1 ASP 37 HB3 0.16 0.02 0.05 -0.04 2.70 2.89 3ha3A1 PRO 38 HA -0.06 0.19 0.42 -0.51 4.44 4.48 3ha3A1 PRO 38 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.22 3ha3A1 PRO 38 HB3 -0.01 0.09 0.06 -0.04 2.02 2.13 3ha3A1 PRO 38 HG2 0.03 0.02 0.07 -0.04 2.03 2.12 3ha3A1 PRO 38 HG3 0.01 0.13 0.08 -0.04 2.03 2.21 3ha3A1 PRO 38 HD2 0.04 -0.04 0.21 -0.04 3.68 3.84 3ha3A1 PRO 38 HD3 0.04 0.17 0.22 -0.04 3.65 4.03 3ha3A1 THR 39 H -0.03 0.00 -0.29 -0.55 8.28 7.41 3ha3A1 THR 39 HA -0.03 0.22 0.51 -0.75 4.39 4.33 3ha3A1 THR 39 HB -0.08 -0.00 0.02 -0.04 4.32 4.22 3ha3A1 THR 39 HG23 -0.26 0.02 -0.03 -0.04 1.22 0.90 3ha3A1 ARG 40 H -0.06 0.40 -0.44 -0.55 8.46 7.80 3ha3A1 ARG 40 HA -0.16 0.10 0.14 -0.75 4.34 3.67 3ha3A1 ARG 40 HB2 -0.30 0.12 -0.93 -0.04 1.90 0.75 3ha3A1 ARG 40 HB3 -0.39 -0.12 0.15 -0.04 1.80 1.40 3ha3A1 ARG 40 HG2 -0.50 -0.04 -0.08 -0.04 1.67 1.01 3ha3A1 ARG 40 HG3 -0.43 0.12 -0.15 -0.04 1.67 1.17 3ha3A1 ARG 40 HD2 -2.52 -0.06 -0.06 -0.04 3.22 0.54 3ha3A1 ARG 40 HD3 -1.44 -0.07 -0.06 -0.04 3.22 1.61 3ha3A1 THR 41 H 0.07 -0.06 -0.37 -0.55 8.28 7.36 3ha3A1 THR 41 HA 0.19 0.07 0.60 -0.75 4.39 4.49 3ha3A1 THR 41 HB 0.14 -0.05 0.02 -0.04 4.32 4.39 3ha3A1 THR 41 HG23 0.13 0.00 -0.16 -0.04 1.22 1.15 3ha3A1 TYR 42 H 0.29 0.17 -0.00 -0.55 8.29 8.20 3ha3A1 TYR 42 HA 0.11 0.18 0.78 -0.75 4.56 4.88 3ha3A1 TYR 42 HB2 -0.01 0.03 -0.08 -0.04 3.06 2.96 3ha3A1 TYR 42 HB3 0.08 -0.00 0.18 -0.04 2.98 3.20 3ha3A1 TYR 42 HD2 -0.15 -0.01 -0.00 -0.04 7.15 6.96 3ha3A1 TYR 42 HE2 0.31 0.02 -0.04 -0.04 6.85 7.11 3ha3A1 SER 43 H 0.66 0.37 -0.30 -0.55 8.46 8.63 3ha3A1 SER 43 HA 0.40 0.08 0.36 -0.75 4.49 4.57 3ha3A1 SER 43 HB2 0.05 -0.06 -0.05 -0.04 3.95 3.85 3ha3A1 SER 43 HB3 0.13 0.21 -0.16 -0.04 3.93 4.06 3ha3A1 CYS 44 H -0.35 0.08 0.00 -0.55 8.50 7.68 3ha3A1 CYS 44 HA -0.98 -0.02 0.29 -0.75 4.58 3.11 3ha3A1 CYS 44 HB2 -1.22 -0.07 0.03 -0.04 2.97 1.66 3ha3A1 CYS 44 HB3 -0.37 0.01 -0.06 -0.04 2.97 2.51 3ha3A1 ALA 45 H -0.29 0.04 0.11 -0.55 8.40 7.72 3ha3A1 ALA 45 HA -0.15 0.16 0.56 -0.75 4.34 4.15 3ha3A1 ALA 45 HB3 -0.30 -0.02 -0.11 -0.04 1.41 0.93 3ha3A1 TYR 46 H -0.17 0.62 0.08 -0.55 8.29 8.27 3ha3A1 TYR 46 HA -0.41 0.13 0.79 -0.75 4.56 4.32 3ha3A1 TYR 46 HB2 -0.24 0.01 -0.12 -0.04 3.06 2.67 3ha3A1 TYR 46 HB3 -0.19 -0.04 0.02 -0.04 2.98 2.72 3ha3A1 TYR 46 HD2 -0.50 -0.01 -0.10 -0.04 7.15 6.49 3ha3A1 TYR 46 HE2 -0.13 0.02 -0.07 -0.04 6.85 6.63 3ha3A1 PHE 47 H 0.49 0.17 -0.10 -0.55 8.34 8.35 3ha3A1 PHE 47 HA -0.04 0.09 0.51 -0.75 4.62 4.43 3ha3A1 PHE 47 HB2 0.07 -0.04 0.15 -0.04 3.15 3.29 3ha3A1 PHE 47 HB3 -0.02 0.09 0.10 -0.04 3.06 3.19 3ha3A1 PHE 47 HD2 0.04 0.10 -0.07 -0.04 7.28 7.32 3ha3A1 PHE 47 HE2 -0.05 -0.02 -0.25 -0.04 7.38 7.01 3ha3A1 PHE 47 HZ -0.06 -0.08 -0.10 -0.04 7.32 7.04 3ha3A1 GLU 48 H -0.23 0.44 -0.08 -0.55 8.60 8.19 3ha3A1 GLU 48 HA -0.10 -0.01 0.45 -0.75 4.29 3.88 3ha3A1 GLU 48 HB2 -0.96 -0.05 -0.41 -0.04 2.09 0.63 3ha3A1 GLU 48 HB3 -0.60 0.04 0.02 -0.04 1.99 1.40 3ha3A1 GLU 48 HG2 -0.16 0.01 -0.06 -0.04 2.34 2.08 3ha3A1 GLU 48 HG3 -0.08 0.01 -0.09 -0.04 2.34 2.14 3ha3A1 PRO 49 HA -0.01 0.15 0.31 -0.51 4.44 4.37 3ha3A1 PRO 49 HB2 0.02 -0.12 -0.10 -0.04 2.28 2.04 3ha3A1 PRO 49 HB3 0.01 0.08 0.05 -0.04 2.02 2.11 3ha3A1 PRO 49 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 3ha3A1 PRO 49 HG3 0.00 0.08 0.07 -0.04 2.03 2.13 3ha3A1 PRO 49 HD2 -0.00 0.02 0.12 -0.04 3.68 3.78 3ha3A1 PRO 49 HD3 -0.00 0.21 0.47 -0.04 3.65 4.29 3ha3A1 PRO 50 HA 0.11 0.21 0.30 -0.51 4.44 4.55 3ha3A1 PRO 50 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.22 3ha3A1 PRO 50 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 3ha3A1 PRO 50 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 3ha3A1 PRO 50 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 3ha3A1 PRO 50 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 3ha3A1 PRO 50 HD3 -0.00 0.18 0.17 -0.04 3.65 3.95 3ha3A1 GLU 51 H 0.04 0.03 -0.60 -0.55 8.60 7.53 3ha3A1 GLU 51 HA 0.04 0.17 0.51 -0.75 4.29 4.26 3ha3A1 GLU 51 HB2 0.03 0.00 -0.06 -0.04 2.09 2.02 3ha3A1 GLU 51 HB3 0.02 0.02 0.08 -0.04 1.99 2.06 3ha3A1 GLU 51 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 3ha3A1 GLU 51 HG3 0.01 -0.04 -0.12 -0.04 2.34 2.16 3ha3A1 LEU 52 H 0.15 0.34 -0.44 -0.55 8.37 7.88 3ha3A1 LEU 52 HA 0.07 -0.01 0.46 -0.75 4.35 4.11 3ha3A1 LEU 52 HB2 0.08 0.08 0.01 -0.04 1.64 1.77 3ha3A1 LEU 52 HB3 -0.03 0.07 -0.17 -0.04 1.64 1.47 3ha3A1 LEU 52 HG 0.01 -0.12 -0.14 -0.04 1.64 1.35 3ha3A1 LEU 52 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 3ha3A1 LEU 52 HD23 -0.06 -0.01 -0.20 -0.04 0.89 0.59 3ha3A1 THR 53 H 0.08 0.07 0.15 -0.55 8.28 8.04 3ha3A1 THR 53 HA 0.17 0.22 0.59 -0.75 4.39 4.62 3ha3A1 THR 53 HB 0.10 -0.03 0.18 -0.04 4.32 4.53 3ha3A1 THR 53 HG23 0.07 0.06 0.09 -0.04 1.22 1.39 3ha3A1 LEU 54 H 0.19 0.22 0.14 -0.55 8.37 8.37 3ha3A1 LEU 54 HA 0.03 0.14 0.41 -0.75 4.35 4.18 3ha3A1 LEU 54 HB2 0.23 0.11 0.13 -0.04 1.64 2.08 3ha3A1 LEU 54 HB3 0.15 -0.05 0.15 -0.04 1.64 1.85 3ha3A1 LEU 54 HG 0.14 -0.09 -0.20 -0.04 1.64 1.45 3ha3A1 LEU 54 HD13 0.06 0.02 0.04 -0.04 0.93 1.01 3ha3A1 LEU 54 HD23 0.41 0.02 -0.01 -0.04 0.89 1.28 3ha3A1 GLU 55 H 0.07 0.15 -0.06 -0.55 8.60 8.22 3ha3A1 GLU 55 HA -0.01 0.03 0.35 -0.75 4.29 3.90 3ha3A1 GLU 55 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 3ha3A1 GLU 55 HB3 0.09 0.02 0.08 -0.04 1.99 2.13 3ha3A1 GLU 55 HG2 0.19 0.04 -0.21 -0.04 2.34 2.32 3ha3A1 GLU 55 HG3 0.00 -0.12 0.04 -0.04 2.34 2.23 3ha3A1 GLU 56 H 0.06 0.04 -0.26 -0.55 8.60 7.89 3ha3A1 GLU 56 HA 0.19 0.08 0.42 -0.75 4.29 4.23 3ha3A1 GLU 56 HB2 0.04 -0.08 0.11 -0.04 2.09 2.12 3ha3A1 GLU 56 HB3 0.03 0.10 -0.06 -0.04 1.99 2.01 3ha3A1 GLU 56 HG2 0.05 0.08 0.05 -0.04 2.34 2.48 3ha3A1 GLU 56 HG3 0.08 -0.03 0.05 -0.04 2.34 2.39 3ha3A1 ALA 57 H -0.14 0.47 -0.51 -0.55 8.40 7.67 3ha3A1 ALA 57 HA -0.23 0.16 0.26 -0.75 4.34 3.78 3ha3A1 ALA 57 HB3 -0.97 0.00 -0.14 -0.04 1.41 0.26 3ha3A1 GLN 58 H -0.14 0.46 -0.20 -0.55 8.47 8.04 3ha3A1 GLN 58 HA -0.11 0.04 0.66 -0.75 4.36 4.19 3ha3A1 GLN 58 HB2 -0.20 0.09 0.15 -0.04 2.15 2.16 3ha3A1 GLN 58 HB3 -0.13 -0.06 -0.01 -0.04 2.02 1.78 3ha3A1 GLN 58 HG2 -0.06 0.20 -0.01 -0.04 2.40 2.49 3ha3A1 GLN 58 HG3 0.05 -0.14 -0.04 -0.04 2.39 2.22 3ha3A1 GLN 58 HE21 0.29 0.46 -0.03 -0.04 6.97 7.64 3ha3A1 GLN 58 HE22 0.36 -0.07 -0.03 -0.04 7.69 7.92 3ha3A1 TYR 59 H -0.13 0.44 -0.04 -0.55 8.29 8.00 3ha3A1 TYR 59 HA 0.01 -0.01 0.48 -0.75 4.56 4.29 3ha3A1 TYR 59 HB2 -0.01 0.16 0.19 -0.04 3.06 3.36 3ha3A1 TYR 59 HB3 0.00 0.02 -0.00 -0.04 2.98 2.96 3ha3A1 TYR 59 HD2 0.01 0.01 -0.01 -0.04 7.15 7.11 3ha3A1 TYR 59 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 3ha3A1 ALA 60 H 0.08 0.54 -0.07 -0.55 8.40 8.39 3ha3A1 ALA 60 HA 0.10 0.02 0.48 -0.75 4.34 4.18 3ha3A1 ALA 60 HB3 0.07 0.05 0.17 -0.04 1.41 1.65 3ha3A1 LYS 61 H -0.01 0.44 -0.13 -0.55 8.42 8.16 3ha3A1 LYS 61 HA -0.15 0.02 0.42 -0.75 4.32 3.86 3ha3A1 LYS 61 HB2 -0.07 -0.11 0.05 -0.04 1.87 1.70 3ha3A1 LYS 61 HB3 -0.07 0.08 0.18 -0.04 1.79 1.94 3ha3A1 LYS 61 HG2 -0.14 -0.09 -0.08 -0.04 1.46 1.11 3ha3A1 LYS 61 HG3 -0.11 0.45 -0.03 -0.04 1.46 1.73 3ha3A1 LYS 61 HD2 -0.05 0.01 -0.72 -0.04 1.69 0.88 3ha3A1 LYS 61 HD3 -0.05 -0.11 -0.19 -0.04 1.68 1.29 3ha3A1 LYS 61 HE2 -0.04 0.15 -0.03 -0.04 2.99 3.02 3ha3A1 LYS 61 HE3 -0.01 -0.13 -0.15 -0.04 2.99 2.67 3ha3A1 VAL 62 H -0.00 0.51 -0.16 -0.55 8.24 8.04 3ha3A1 VAL 62 HA -0.00 -0.03 0.46 -0.75 4.13 3.81 3ha3A1 VAL 62 HB 0.09 0.14 0.15 -0.04 2.12 2.47 3ha3A1 VAL 62 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.86 3ha3A1 VAL 62 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 3ha3A1 ASP 63 H 0.07 0.67 -0.01 -0.55 8.40 8.58 3ha3A1 ASP 63 HA 0.12 0.00 0.51 -0.75 4.63 4.51 3ha3A1 ASP 63 HB2 0.07 0.11 0.16 -0.04 2.71 3.01 3ha3A1 ASP 63 HB3 0.07 -0.01 -0.06 -0.04 2.70 2.67 3ha3A1 LEU 64 H -0.04 0.75 -0.07 -0.55 8.37 8.46 3ha3A1 LEU 64 HA -0.09 0.01 0.38 -0.75 4.35 3.90 3ha3A1 LEU 64 HB2 -0.46 0.03 0.08 -0.04 1.64 1.25 3ha3A1 LEU 64 HB3 -0.30 0.13 0.09 -0.04 1.64 1.52 3ha3A1 LEU 64 HG -0.28 0.00 -0.25 -0.04 1.64 1.07 3ha3A1 LEU 64 HD13 -0.31 -0.00 -0.00 -0.04 0.93 0.57 3ha3A1 LEU 64 HD23 -1.00 -0.02 -0.08 -0.04 0.89 -0.26 3ha3A1 ASN 65 H -0.07 0.40 -0.45 -0.55 8.53 7.87 3ha3A1 ASN 65 HA -0.09 0.03 0.40 -0.75 4.76 4.36 3ha3A1 ASN 65 HB2 -0.04 0.16 0.18 -0.04 2.88 3.13 3ha3A1 ASN 65 HB3 -0.05 -0.07 -0.04 -0.04 2.79 2.59 3ha3A1 ASN 65 HD21 -0.10 -0.13 -0.08 -0.04 7.03 6.67 3ha3A1 ASN 65 HD22 -0.09 0.54 0.01 -0.04 7.74 8.15 3ha3A1 LEU 66 H -0.01 0.53 0.03 -0.55 8.37 8.38 3ha3A1 LEU 66 HA -0.13 0.01 0.14 -0.75 4.35 3.62 3ha3A1 LEU 66 HB2 0.13 0.05 0.08 -0.04 1.64 1.86 3ha3A1 LEU 66 HB3 -0.25 -0.01 -0.05 -0.04 1.64 1.28 3ha3A1 LEU 66 HG 0.03 0.16 0.04 -0.04 1.64 1.83 3ha3A1 LEU 66 HD13 0.21 -0.01 -0.17 -0.04 0.93 0.92 3ha3A1 LEU 66 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.65 3ha3A1 ASP 67 H 0.02 0.71 -0.22 -0.55 8.40 8.36 3ha3A1 ASP 67 HA 0.07 0.01 0.33 -0.75 4.63 4.29 3ha3A1 ASP 67 HB2 0.02 0.11 -0.01 -0.04 2.71 2.79 3ha3A1 ASP 67 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.65 3ha3A1 LYS 68 H -0.05 0.35 -0.51 -0.55 8.42 7.65 3ha3A1 LYS 68 HA -0.04 0.07 0.64 -0.75 4.32 4.25 3ha3A1 LYS 68 HB2 -0.06 0.23 0.07 -0.04 1.87 2.06 3ha3A1 LYS 68 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 3ha3A1 LYS 68 HG2 -0.05 -0.05 0.02 -0.04 1.46 1.33 3ha3A1 LYS 68 HG3 -0.06 0.05 -0.00 -0.04 1.46 1.41 3ha3A1 LYS 68 HD2 -0.09 0.04 0.03 -0.04 1.69 1.64 3ha3A1 LYS 68 HD3 -0.08 -0.07 -0.06 -0.04 1.68 1.43 3ha3A1 LYS 68 HE2 -0.11 0.07 -0.03 -0.04 2.99 2.89 3ha3A1 LYS 68 HE3 -0.11 -0.11 -0.07 -0.04 2.99 2.65 3ha3A1 LEU 69 H -0.12 0.50 -0.35 -0.55 8.37 7.86 3ha3A1 LEU 69 HA -0.06 0.15 0.15 -0.75 4.35 3.83 3ha3A1 LEU 69 HB2 -0.20 0.14 0.05 -0.04 1.64 1.59 3ha3A1 LEU 69 HB3 -0.12 -0.04 0.00 -0.04 1.64 1.44 3ha3A1 LEU 69 HG -0.09 0.17 -0.11 -0.04 1.64 1.57 3ha3A1 LEU 69 HD13 -0.09 -0.06 -0.19 -0.04 0.93 0.54 3ha3A1 LEU 69 HD23 -0.04 -0.00 -0.25 -0.04 0.89 0.56 3ha3A1 ASP 70 H -0.07 0.17 -0.36 -0.55 8.40 7.60 3ha3A1 ASP 70 HA -0.03 0.01 0.24 -0.75 4.63 4.09 3ha3A1 ASP 70 HB2 -0.02 0.03 -0.07 -0.04 2.71 2.61 3ha3A1 ASP 70 HB3 -0.03 0.20 -0.10 -0.04 2.70 2.73 3ha3A1 LEU 71 H -0.21 0.04 -0.22 -0.55 8.37 7.44 3ha3A1 LEU 71 HA -0.09 0.13 0.66 -0.75 4.35 4.29 3ha3A1 LEU 71 HB2 -0.78 -0.03 0.00 -0.04 1.64 0.79 3ha3A1 LEU 71 HB3 -0.21 0.04 -0.16 -0.04 1.64 1.28 3ha3A1 LEU 71 HG -0.27 0.04 -0.23 -0.04 1.64 1.14 3ha3A1 LEU 71 HD13 -0.64 -0.01 -0.10 -0.04 0.93 0.14 3ha3A1 LEU 71 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.60 3ha3A1 LYS 72 H -0.00 0.15 0.16 -0.55 8.42 8.18 3ha3A1 LYS 72 HA 0.08 0.19 0.83 -0.75 4.32 4.66 3ha3A1 LYS 72 HB2 0.02 -0.04 0.04 -0.04 1.87 1.84 3ha3A1 LYS 72 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 3ha3A1 LYS 72 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 3ha3A1 LYS 72 HG3 0.02 0.02 -0.42 -0.04 1.46 1.04 3ha3A1 LYS 72 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 3ha3A1 LYS 72 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3ha3A1 LYS 72 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 3ha3A1 LYS 72 HE3 0.01 0.04 -0.09 -0.04 2.99 2.91 3ha3A1 PRO 73 HA 0.07 0.39 0.43 -0.51 4.44 4.82 3ha3A1 PRO 73 HB2 0.03 -0.08 0.10 -0.04 2.28 2.29 3ha3A1 PRO 73 HB3 0.03 0.04 0.15 -0.04 2.02 2.20 3ha3A1 PRO 73 HG2 0.03 -0.05 0.09 -0.04 2.03 2.06 3ha3A1 PRO 73 HG3 0.05 0.12 0.07 -0.04 2.03 2.23 3ha3A1 PRO 73 HD2 0.04 0.03 0.19 -0.04 3.68 3.90 3ha3A1 PRO 73 HD3 0.07 0.12 0.24 -0.04 3.65 4.04 3ha3A1 GLY 74 H 0.04 0.60 0.51 -0.55 8.43 9.04 3ha3A1 GLY 74 HA2 0.02 -0.08 0.43 -0.51 4.01 3.88 3ha3A1 GLY 74 HA3 0.02 0.07 0.66 -0.51 4.01 4.26 3ha3A1 MET 75 H 0.03 0.47 -0.12 -0.55 8.47 8.30 3ha3A1 MET 75 HA 0.01 0.06 0.64 -0.75 4.52 4.48 3ha3A1 MET 75 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 3ha3A1 MET 75 HB3 -0.00 -0.04 0.06 -0.04 2.03 2.00 3ha3A1 MET 75 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 3ha3A1 MET 75 HG3 0.01 0.11 -0.01 -0.04 2.56 2.63 3ha3A1 MET 75 HE3 -0.01 0.02 0.04 -0.04 2.10 2.11 3ha3A1 THR 76 H 0.01 0.12 0.19 -0.55 8.28 8.06 3ha3A1 THR 76 HA 0.02 0.34 0.81 -0.75 4.39 4.81 3ha3A1 THR 76 HB 0.03 -0.08 0.19 -0.04 4.32 4.43 3ha3A1 THR 76 HG23 0.05 -0.00 -0.30 -0.04 1.22 0.92 3ha3A1 LEU 77 H 0.01 0.79 0.22 -0.55 8.37 8.84 3ha3A1 LEU 77 HA -0.02 0.21 1.00 -0.75 4.35 4.79 3ha3A1 LEU 77 HB2 -0.05 0.02 -0.07 -0.04 1.64 1.50 3ha3A1 LEU 77 HB3 -0.01 0.05 0.04 -0.04 1.64 1.68 3ha3A1 LEU 77 HG -0.03 -0.05 -0.58 -0.04 1.64 0.95 3ha3A1 LEU 77 HD13 -0.05 0.02 -0.25 -0.04 0.93 0.61 3ha3A1 LEU 77 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 3ha3A1 LEU 78 H -0.03 0.68 0.37 -0.55 8.37 8.85 3ha3A1 LEU 78 HA -0.09 0.28 0.93 -0.75 4.35 4.71 3ha3A1 LEU 78 HB2 -0.07 0.04 -0.03 -0.04 1.64 1.54 3ha3A1 LEU 78 HB3 -0.06 0.01 0.16 -0.04 1.64 1.71 3ha3A1 LEU 78 HG -0.16 -0.11 -0.44 -0.04 1.64 0.89 3ha3A1 LEU 78 HD13 -0.65 0.02 -0.22 -0.04 0.93 0.04 3ha3A1 LEU 78 HD23 -0.14 0.01 -0.14 -0.04 0.89 0.58 3ha3A1 ASP 79 H -0.08 0.69 0.39 -0.55 8.40 8.85 3ha3A1 ASP 79 HA -0.02 0.31 0.98 -0.75 4.63 5.14 3ha3A1 ASP 79 HB2 -0.02 0.04 -0.01 -0.04 2.71 2.67 3ha3A1 ASP 79 HB3 -0.03 -0.13 0.24 -0.04 2.70 2.74 3ha3A1 ILE 80 H 0.02 0.65 0.23 -0.55 8.25 8.60 3ha3A1 ILE 80 HA 0.03 0.05 0.89 -0.75 4.18 4.39 3ha3A1 ILE 80 HB 0.17 0.02 0.18 -0.04 1.89 2.22 3ha3A1 ILE 80 HG12 0.04 -0.00 -0.08 -0.04 1.49 1.40 3ha3A1 ILE 80 HG13 0.02 0.07 -0.14 -0.04 1.21 1.12 3ha3A1 ILE 80 HG23 0.35 -0.03 -0.09 -0.04 0.93 1.12 3ha3A1 ILE 80 HD13 0.15 0.01 -0.07 -0.04 0.88 0.93 3ha3A1 GLY 81 H 0.03 0.39 0.29 -0.55 8.43 8.59 3ha3A1 GLY 81 HA2 -0.02 -0.04 0.49 -0.51 4.01 3.94 3ha3A1 GLY 81 HA3 0.02 0.07 0.74 -0.51 4.01 4.33 3ha3A1 CYS 82 H -0.06 0.45 0.20 -0.55 8.50 8.54 3ha3A1 CYS 82 HA -0.03 0.13 0.14 -0.75 4.58 4.07 3ha3A1 CYS 82 HB2 -0.03 -0.07 0.07 -0.04 2.97 2.90 3ha3A1 CYS 82 HB3 -0.04 0.09 0.10 -0.04 2.97 3.08 3ha3A1 GLY 83 H -0.14 0.07 -0.44 -0.55 8.43 7.37 3ha3A1 GLY 83 HA2 -0.43 0.00 0.28 -0.51 4.01 3.35 3ha3A1 GLY 83 HA3 -0.21 0.04 0.50 -0.51 4.01 3.83 3ha3A1 TRP 84 H 0.06 0.16 0.25 -0.55 7.97 7.89 3ha3A1 TRP 84 HA -0.01 0.12 0.37 -0.75 4.62 4.34 3ha3A1 TRP 84 HB2 -0.02 0.09 0.09 -0.04 3.23 3.35 3ha3A1 TRP 84 HB3 -0.02 0.05 0.10 -0.04 3.23 3.32 3ha3A1 TRP 84 HD1 -0.05 0.38 0.15 -0.04 7.22 7.66 3ha3A1 TRP 84 HE1 -0.13 0.01 0.00 -0.04 10.20 10.04 3ha3A1 TRP 84 HE3 -0.01 0.06 -0.03 -0.04 7.59 7.56 3ha3A1 TRP 84 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.32 3ha3A1 TRP 84 HZ3 -0.00 0.06 -0.25 -0.04 7.13 6.89 3ha3A1 TRP 84 HH2 -0.00 -0.08 -0.10 -0.04 7.19 6.98 3ha3A1 GLY 85 H 0.05 0.28 -0.04 -0.55 8.43 8.17 3ha3A1 GLY 85 HA2 0.02 0.02 0.19 -0.51 4.01 3.73 3ha3A1 GLY 85 HA3 0.06 0.23 0.32 -0.51 4.01 4.11 3ha3A1 THR 86 H 0.10 0.07 -0.09 -0.55 8.28 7.81 3ha3A1 THR 86 HA 0.10 0.15 0.29 -0.75 4.39 4.17 3ha3A1 THR 86 HB 0.04 -0.07 0.04 -0.04 4.32 4.29 3ha3A1 THR 86 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 3ha3A1 THR 87 H 0.05 0.08 -0.08 -0.55 8.28 7.78 3ha3A1 THR 87 HA 0.07 0.08 0.40 -0.75 4.39 4.19 3ha3A1 THR 87 HB 0.02 -0.02 -0.03 -0.04 4.32 4.26 3ha3A1 THR 87 HG23 0.02 0.03 -0.19 -0.04 1.22 1.04 3ha3A1 MET 88 H 0.04 0.06 -0.40 -0.55 8.47 7.62 3ha3A1 MET 88 HA 0.04 0.08 0.30 -0.75 4.52 4.18 3ha3A1 MET 88 HB2 0.02 0.09 0.03 -0.04 2.15 2.25 3ha3A1 MET 88 HB3 0.02 0.07 -0.09 -0.04 2.03 1.99 3ha3A1 MET 88 HG2 -0.00 0.06 -0.10 -0.04 2.63 2.55 3ha3A1 MET 88 HG3 0.00 -0.11 -0.05 -0.04 2.56 2.36 3ha3A1 MET 88 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.97 3ha3A1 ARG 89 H 0.06 0.48 -0.12 -0.55 8.46 8.33 3ha3A1 ARG 89 HA 0.05 0.08 0.39 -0.75 4.34 4.10 3ha3A1 ARG 89 HB2 0.06 0.06 0.04 -0.04 1.90 2.02 3ha3A1 ARG 89 HB3 0.09 0.02 0.11 -0.04 1.80 1.99 3ha3A1 ARG 89 HG2 0.05 -0.04 -0.25 -0.04 1.67 1.39 3ha3A1 ARG 89 HG3 0.04 0.03 -0.01 -0.04 1.67 1.69 3ha3A1 ARG 89 HD2 0.05 0.10 -0.04 -0.04 3.22 3.29 3ha3A1 ARG 89 HD3 0.08 -0.06 -0.05 -0.04 3.22 3.15 3ha3A1 ARG 90 H 0.10 0.55 -0.13 -0.55 8.46 8.43 3ha3A1 ARG 90 HA 0.07 0.01 0.29 -0.75 4.34 3.94 3ha3A1 ARG 90 HB2 0.18 -0.06 0.05 -0.04 1.90 2.03 3ha3A1 ARG 90 HB3 0.14 0.07 0.08 -0.04 1.80 2.05 3ha3A1 ARG 90 HG2 0.16 0.02 -0.20 -0.04 1.67 1.60 3ha3A1 ARG 90 HG3 0.08 -0.02 -0.00 -0.04 1.67 1.68 3ha3A1 ARG 90 HD2 0.20 -0.04 -0.02 -0.04 3.22 3.32 3ha3A1 ARG 90 HD3 0.09 0.02 -0.05 -0.04 3.22 3.24 3ha3A1 ALA 91 H 0.11 0.44 -0.39 -0.55 8.40 8.01 3ha3A1 ALA 91 HA 0.40 0.01 0.38 -0.75 4.34 4.37 3ha3A1 ALA 91 HB3 0.09 0.02 -0.01 -0.04 1.41 1.46 3ha3A1 VAL 92 H 0.08 0.68 0.00 -0.55 8.24 8.46 3ha3A1 VAL 92 HA 0.08 -0.05 0.44 -0.75 4.13 3.85 3ha3A1 VAL 92 HB 0.04 0.25 0.13 -0.04 2.12 2.50 3ha3A1 VAL 92 HG13 0.04 -0.02 0.04 -0.04 0.97 0.99 3ha3A1 VAL 92 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 3ha3A1 GLU 93 H 0.04 0.62 -0.21 -0.55 8.60 8.51 3ha3A1 GLU 93 HA -0.01 0.03 0.28 -0.75 4.29 3.84 3ha3A1 GLU 93 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 3ha3A1 GLU 93 HB3 -0.03 -0.05 -0.05 -0.04 1.99 1.81 3ha3A1 GLU 93 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.26 3ha3A1 GLU 93 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 3ha3A1 ARG 94 H -0.03 0.53 -0.09 -0.55 8.46 8.32 3ha3A1 ARG 94 HA -0.24 0.05 0.53 -0.75 4.34 3.93 3ha3A1 ARG 94 HB2 -0.23 0.19 0.15 -0.04 1.90 1.97 3ha3A1 ARG 94 HB3 -1.04 -0.03 -0.04 -0.04 1.80 0.64 3ha3A1 ARG 94 HG2 -0.20 -0.02 0.02 -0.04 1.67 1.42 3ha3A1 ARG 94 HG3 -0.10 -0.02 0.02 -0.04 1.67 1.53 3ha3A1 ARG 94 HD2 -0.05 -0.08 -0.03 -0.04 3.22 3.02 3ha3A1 ARG 94 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.11 3ha3A1 PHE 95 H 0.05 0.47 -0.11 -0.55 8.34 8.20 3ha3A1 PHE 95 HA 0.00 0.19 0.72 -0.75 4.62 4.77 3ha3A1 PHE 95 HB2 0.01 0.04 -0.10 -0.04 3.15 3.05 3ha3A1 PHE 95 HB3 0.00 -0.01 -0.18 -0.04 3.06 2.83 3ha3A1 PHE 95 HD2 0.00 0.10 -0.03 -0.04 7.28 7.31 3ha3A1 PHE 95 HE2 0.00 -0.03 -0.11 -0.04 7.38 7.20 3ha3A1 PHE 95 HZ 0.00 -0.05 -0.18 -0.04 7.32 7.06 3ha3A1 ASP 96 H 0.05 0.39 -0.08 -0.55 8.40 8.22 3ha3A1 ASP 96 HA 0.04 0.11 0.39 -0.75 4.63 4.41 3ha3A1 ASP 96 HB2 0.01 0.04 -0.08 -0.04 2.71 2.64 3ha3A1 ASP 96 HB3 0.04 0.12 -0.23 -0.04 2.70 2.59 3ha3A1 VAL 97 H 0.10 0.14 -0.13 -0.55 8.24 7.81 3ha3A1 VAL 97 HA 0.05 0.03 1.01 -0.75 4.13 4.47 3ha3A1 VAL 97 HB 0.03 0.18 -0.04 -0.04 2.12 2.25 3ha3A1 VAL 97 HG13 0.07 0.01 -0.26 -0.04 0.97 0.75 3ha3A1 VAL 97 HG23 0.08 -0.01 -0.32 -0.04 0.95 0.66 3ha3A1 ASN 98 H 0.03 0.38 0.22 -0.55 8.53 8.61 3ha3A1 ASN 98 HA 0.03 0.26 0.78 -0.75 4.76 5.07 3ha3A1 ASN 98 HB2 0.03 -0.06 0.10 -0.04 2.88 2.90 3ha3A1 ASN 98 HB3 0.03 0.02 0.08 -0.04 2.79 2.88 3ha3A1 ASN 98 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 3ha3A1 ASN 98 HD22 0.02 0.04 -0.25 -0.04 7.74 7.52 3ha3A1 VAL 99 H 0.02 0.53 0.33 -0.55 8.24 8.57 3ha3A1 VAL 99 HA 0.01 0.33 1.00 -0.75 4.13 4.71 3ha3A1 VAL 99 HB 0.00 -0.08 -0.00 -0.04 2.12 2.00 3ha3A1 VAL 99 HG13 0.03 0.03 -0.20 -0.04 0.97 0.79 3ha3A1 VAL 99 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.89 3ha3A1 ILE 100 H -0.02 0.60 0.38 -0.55 8.25 8.66 3ha3A1 ILE 100 HA -0.01 0.39 0.78 -0.75 4.18 4.59 3ha3A1 ILE 100 HB -0.07 -0.03 -0.01 -0.04 1.89 1.74 3ha3A1 ILE 100 HG12 0.07 0.01 -0.08 -0.04 1.49 1.45 3ha3A1 ILE 100 HG13 0.04 -0.04 -0.69 -0.04 1.21 0.49 3ha3A1 ILE 100 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.69 3ha3A1 ILE 100 HD13 0.20 0.00 -0.18 -0.04 0.88 0.86 3ha3A1 GLY 101 H -0.04 0.38 0.38 -0.55 8.43 8.61 3ha3A1 GLY 101 HA2 -0.07 0.25 1.06 -0.51 4.01 4.74 3ha3A1 GLY 101 HA3 -0.05 -0.04 0.36 -0.51 4.01 3.78 3ha3A1 LEU 102 H -0.06 0.48 0.44 -0.55 8.37 8.68 3ha3A1 LEU 102 HA -0.02 0.32 1.13 -0.75 4.35 5.02 3ha3A1 LEU 102 HB2 -0.00 -0.28 0.28 -0.04 1.64 1.60 3ha3A1 LEU 102 HB3 0.00 0.27 0.05 -0.04 1.64 1.92 3ha3A1 LEU 102 HG -0.25 0.02 -0.20 -0.04 1.64 1.17 3ha3A1 LEU 102 HD13 -0.02 0.00 -0.27 -0.04 0.93 0.59 3ha3A1 LEU 102 HD23 -0.18 0.06 -0.24 -0.04 0.89 0.49 3ha3A1 THR 103 H -0.00 0.73 0.45 -0.55 8.28 8.90 3ha3A1 THR 103 HA -0.06 0.02 0.78 -0.75 4.39 4.37 3ha3A1 THR 103 HB -0.10 -0.04 -0.08 -0.04 4.32 4.06 3ha3A1 THR 103 HG23 -0.02 0.05 -0.20 -0.04 1.22 1.02 3ha3A1 LEU 104 H -0.08 0.14 0.14 -0.55 8.37 8.02 3ha3A1 LEU 104 HA -0.06 0.18 0.68 -0.75 4.35 4.39 3ha3A1 LEU 104 HB2 -0.07 0.01 0.08 -0.04 1.64 1.62 3ha3A1 LEU 104 HB3 -0.05 0.07 0.09 -0.04 1.64 1.70 3ha3A1 LEU 104 HG -0.04 -0.05 -0.15 -0.04 1.64 1.35 3ha3A1 LEU 104 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 3ha3A1 LEU 104 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 3ha3A1 SER 105 H -0.11 0.04 -0.14 -0.55 8.46 7.70 3ha3A1 SER 105 HA -0.06 0.18 0.66 -0.75 4.49 4.52 3ha3A1 SER 105 HB2 -0.14 0.14 0.03 -0.04 3.95 3.93 3ha3A1 SER 105 HB3 -0.24 -0.01 0.13 -0.04 3.93 3.77 3ha3A1 LYS 106 H -0.03 0.24 0.18 -0.55 8.42 8.26 3ha3A1 LYS 106 HA -0.03 0.14 0.39 -0.75 4.32 4.07 3ha3A1 ASN 107 H 0.01 0.09 -0.05 -0.55 8.53 8.03 3ha3A1 ASN 107 HA 0.11 0.13 0.40 -0.75 4.76 4.65 3ha3A1 ASN 107 HB2 0.12 -0.06 0.09 -0.04 2.88 2.99 3ha3A1 ASN 107 HB3 0.35 0.07 -0.03 -0.04 2.79 3.15 3ha3A1 ASN 107 HD21 0.11 0.05 0.03 -0.04 7.03 7.18 3ha3A1 ASN 107 HD22 0.22 -0.03 0.03 -0.04 7.74 7.92 3ha3A1 GLN 108 H -0.27 0.01 -0.28 -0.55 8.47 7.38 3ha3A1 GLN 108 HA -0.67 0.07 0.32 -0.75 4.36 3.32 3ha3A1 GLN 108 HB2 -0.35 0.00 0.04 -0.04 2.15 1.80 3ha3A1 GLN 108 HB3 -0.52 0.32 -0.01 -0.04 2.02 1.77 3ha3A1 GLN 108 HG2 -2.44 0.05 -0.13 -0.04 2.40 -0.16 3ha3A1 GLN 108 HG3 -0.87 -0.09 -0.01 -0.04 2.39 1.38 3ha3A1 GLN 108 HE21 -0.34 0.04 0.03 -0.04 6.97 6.66 3ha3A1 GLN 108 HE22 -0.60 0.06 -0.01 -0.04 7.69 7.10 3ha3A1 HIS 109 H 0.02 0.29 -0.52 -0.55 8.41 7.66 3ha3A1 HIS 109 HA -0.06 0.03 0.25 -0.75 4.63 4.10 3ha3A1 HIS 109 HB2 -0.06 -0.01 -0.07 -0.04 3.26 3.09 3ha3A1 HIS 109 HB3 -0.04 0.12 0.17 -0.04 3.20 3.41 3ha3A1 HIS 109 HD2 0.00 -0.00 -0.18 -0.04 6.97 6.74 3ha3A1 HIS 109 HE1 0.00 0.22 0.06 -0.04 7.75 7.99 3ha3A1 ALA 110 H 0.15 0.44 0.01 -0.55 8.40 8.45 3ha3A1 ALA 110 HA 0.06 0.03 0.38 -0.75 4.34 4.06 3ha3A1 ALA 110 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 3ha3A1 ARG 111 H 0.14 0.60 -0.08 -0.55 8.46 8.57 3ha3A1 ARG 111 HA 0.12 0.01 0.48 -0.75 4.34 4.20 3ha3A1 ARG 111 HB2 0.42 -0.03 0.07 -0.04 1.90 2.33 3ha3A1 ARG 111 HB3 0.36 0.05 0.09 -0.04 1.80 2.25 3ha3A1 ARG 111 HG2 0.66 -0.04 -0.01 -0.04 1.67 2.24 3ha3A1 ARG 111 HG3 0.23 0.05 -0.22 -0.04 1.67 1.69 3ha3A1 ARG 111 HD2 0.10 -0.02 0.05 -0.04 3.22 3.30 3ha3A1 ARG 111 HD3 0.11 -0.04 0.00 -0.04 3.22 3.25 3ha3A1 CYS 112 H 0.00 0.54 -0.30 -0.55 8.50 8.20 3ha3A1 CYS 112 HA 0.03 0.03 0.27 -0.75 4.58 4.16 3ha3A1 CYS 112 HB2 -0.12 0.11 0.14 -0.04 2.97 3.06 3ha3A1 CYS 112 HB3 -0.06 -0.11 -0.08 -0.04 2.97 2.69 3ha3A1 GLU 113 H -0.12 0.55 -0.10 -0.55 8.60 8.39 3ha3A1 GLU 113 HA -0.06 0.00 0.32 -0.75 4.29 3.79 3ha3A1 GLU 113 HB2 -0.06 0.09 0.14 -0.04 2.09 2.21 3ha3A1 GLU 113 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 3ha3A1 GLU 113 HG2 -0.17 -0.06 0.02 -0.04 2.34 2.09 3ha3A1 GLU 113 HG3 -0.44 0.12 0.02 -0.04 2.34 2.00 3ha3A1 GLN 114 H 0.01 0.46 -0.29 -0.55 8.47 8.10 3ha3A1 GLN 114 HA 0.01 0.02 0.35 -0.75 4.36 3.99 3ha3A1 GLN 114 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 3ha3A1 GLN 114 HB3 0.04 0.09 0.16 -0.04 2.02 2.27 3ha3A1 GLN 114 HG2 0.02 0.00 -0.03 -0.04 2.40 2.36 3ha3A1 GLN 114 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 3ha3A1 GLN 114 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 3ha3A1 GLN 114 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 3ha3A1 VAL 115 H 0.04 0.63 -0.02 -0.55 8.24 8.34 3ha3A1 VAL 115 HA 0.04 -0.02 0.31 -0.75 4.13 3.70 3ha3A1 VAL 115 HB 0.05 0.12 0.17 -0.04 2.12 2.41 3ha3A1 VAL 115 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.73 3ha3A1 VAL 115 HG23 0.08 0.05 0.02 -0.04 0.95 1.06 3ha3A1 LEU 116 H 0.01 0.56 -0.21 -0.55 8.37 8.18 3ha3A1 LEU 116 HA 0.02 0.01 0.46 -0.75 4.35 4.09 3ha3A1 LEU 116 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 3ha3A1 LEU 116 HB3 0.01 -0.02 -0.09 -0.04 1.64 1.50 3ha3A1 LEU 116 HG 0.00 0.22 -0.01 -0.04 1.64 1.81 3ha3A1 LEU 116 HD13 -0.01 -0.05 -0.23 -0.04 0.93 0.60 3ha3A1 LEU 116 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.69 3ha3A1 ALA 117 H 0.01 0.59 -0.10 -0.55 8.40 8.35 3ha3A1 ALA 117 HA 0.01 0.02 0.42 -0.75 4.34 4.04 3ha3A1 ALA 117 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3ha3A1 SER 118 H 0.01 0.23 -0.58 -0.55 8.46 7.58 3ha3A1 SER 118 HA 0.01 0.07 0.52 -0.75 4.49 4.33 3ha3A1 SER 118 HB2 0.02 0.05 -0.02 -0.04 3.95 3.96 3ha3A1 SER 118 HB3 0.01 -0.11 0.08 -0.04 3.93 3.87 3ha3A1 ILE 119 H 0.01 0.41 -0.32 -0.55 8.25 7.80 3ha3A1 ILE 119 HA 0.01 -0.02 0.32 -0.75 4.18 3.73 3ha3A1 ILE 119 HB 0.02 0.14 0.07 -0.04 1.89 2.07 3ha3A1 ILE 119 HG12 0.02 -0.08 0.01 -0.04 1.49 1.39 3ha3A1 ILE 119 HG13 0.02 0.13 0.13 -0.04 1.21 1.45 3ha3A1 ILE 119 HG23 0.01 -0.04 -0.21 -0.04 0.93 0.66 3ha3A1 ILE 119 HD13 0.03 -0.03 0.03 -0.04 0.88 0.87 3ha3A1 ASP 120 H 0.00 0.08 0.12 -0.55 8.40 8.06 3ha3A1 ASP 120 HA 0.00 0.16 0.74 -0.75 4.63 4.78 3ha3A1 ASP 120 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 3ha3A1 ASP 120 HB3 -0.00 -0.04 0.22 -0.04 2.70 2.84 3ha3A1 THR 121 H 0.01 0.52 0.13 -0.55 8.28 8.39 3ha3A1 THR 121 HA 0.01 0.06 0.75 -0.75 4.39 4.46 3ha3A1 THR 121 HB 0.01 0.03 -0.44 -0.04 4.32 3.88 3ha3A1 THR 121 HG23 0.01 0.07 -0.19 -0.04 1.22 1.07 3ha3A1 ASN 122 H 0.01 0.13 0.12 -0.55 8.53 8.24 3ha3A1 ASN 122 HA 0.01 0.21 0.81 -0.75 4.76 5.03 3ha3A1 ASN 122 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 3ha3A1 ASN 122 HB3 0.01 0.00 0.11 -0.04 2.79 2.87 3ha3A1 ASN 122 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3ha3A1 ASN 122 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 3ha3A1 ARG 123 H 0.02 -0.02 -0.22 -0.55 8.46 7.69 3ha3A1 ARG 123 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 3ha3A1 ARG 123 HB2 0.02 -0.01 -0.09 -0.04 1.90 1.78 3ha3A1 ARG 123 HB3 0.03 0.11 -0.25 -0.04 1.80 1.65 3ha3A1 ARG 123 HG2 0.02 -0.09 -0.07 -0.04 1.67 1.49 3ha3A1 ARG 123 HG3 0.03 0.04 -0.47 -0.04 1.67 1.23 3ha3A1 ARG 123 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.06 3ha3A1 ARG 123 HD3 0.02 -0.06 -0.13 -0.04 3.22 3.01 3ha3A1 SER 124 H 0.02 0.06 0.17 -0.55 8.46 8.17 3ha3A1 SER 124 HA 0.02 0.10 0.58 -0.75 4.49 4.43 3ha3A1 SER 124 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 3ha3A1 SER 124 HB3 0.02 -0.04 0.17 -0.04 3.93 4.04 3ha3A1 ARG 125 H 0.02 0.25 0.21 -0.55 8.46 8.39 3ha3A1 ARG 125 HA 0.02 0.14 1.01 -0.75 4.34 4.76 3ha3A1 ARG 125 HB2 0.01 0.03 -0.00 -0.04 1.90 1.89 3ha3A1 ARG 125 HB3 0.01 -0.09 -0.17 -0.04 1.80 1.51 3ha3A1 ARG 125 HG2 0.02 -0.09 -0.08 -0.04 1.67 1.47 3ha3A1 ARG 125 HG3 0.02 0.13 -0.51 -0.04 1.67 1.26 3ha3A1 ARG 125 HD2 0.01 0.07 -0.11 -0.04 3.22 3.15 3ha3A1 ARG 125 HD3 0.02 -0.06 -0.08 -0.04 3.22 3.06 3ha3A1 GLN 126 H 0.00 0.36 0.15 -0.55 8.47 8.43 3ha3A1 GLN 126 HA 0.01 0.09 0.87 -0.75 4.36 4.58 3ha3A1 GLN 126 HB2 0.03 0.06 -0.35 -0.04 2.15 1.85 3ha3A1 GLN 126 HB3 0.04 0.09 0.03 -0.04 2.02 2.14 3ha3A1 GLN 126 HG2 0.06 -0.07 -0.27 -0.04 2.40 2.08 3ha3A1 GLN 126 HG3 0.05 0.01 -0.00 -0.04 2.39 2.41 3ha3A1 GLN 126 HE21 0.07 0.01 -0.06 -0.04 6.97 6.95 3ha3A1 GLN 126 HE22 0.07 -0.01 -0.06 -0.04 7.69 7.65 3ha3A1 VAL 127 H -0.02 0.30 0.20 -0.55 8.24 8.17 3ha3A1 VAL 127 HA -0.01 0.07 0.89 -0.75 4.13 4.33 3ha3A1 VAL 127 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 3ha3A1 VAL 127 HG13 -0.18 -0.01 -0.18 -0.04 0.97 0.56 3ha3A1 VAL 127 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.62 3ha3A1 LEU 128 H 0.05 0.69 0.36 -0.55 8.37 8.92 3ha3A1 LEU 128 HA 0.18 0.15 0.92 -0.75 4.35 4.85 3ha3A1 LEU 128 HB2 0.08 0.01 0.04 -0.04 1.64 1.73 3ha3A1 LEU 128 HB3 0.09 0.03 -0.09 -0.04 1.64 1.63 3ha3A1 LEU 128 HG 0.10 -0.13 -0.40 -0.04 1.64 1.17 3ha3A1 LEU 128 HD13 0.22 0.02 -0.12 -0.04 0.93 1.01 3ha3A1 LEU 128 HD23 0.10 0.03 -0.05 -0.04 0.89 0.93 3ha3A1 LEU 129 H -0.02 0.20 0.11 -0.55 8.37 8.11 3ha3A1 LEU 129 HA -0.01 0.27 0.82 -0.75 4.35 4.68 3ha3A1 LEU 129 HB2 -0.37 -0.03 0.06 -0.04 1.64 1.25 3ha3A1 LEU 129 HB3 -0.16 0.02 0.23 -0.04 1.64 1.69 3ha3A1 LEU 129 HG -0.09 0.03 -0.13 -0.04 1.64 1.41 3ha3A1 LEU 129 HD13 -0.07 0.05 -0.49 -0.04 0.93 0.38 3ha3A1 LEU 129 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 3ha3A1 GLN 130 H -0.01 0.48 0.20 -0.55 8.47 8.59 3ha3A1 GLN 130 HA -0.05 -0.00 0.34 -0.75 4.36 3.89 3ha3A1 GLN 130 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.09 3ha3A1 GLN 130 HB3 -0.02 0.21 0.10 -0.04 2.02 2.27 3ha3A1 GLN 130 HG2 0.04 -0.13 -0.56 -0.04 2.40 1.71 3ha3A1 GLN 130 HG3 0.04 -0.04 -0.34 -0.04 2.39 2.01 3ha3A1 GLN 130 HE21 0.15 0.24 -0.90 -0.04 6.97 6.42 3ha3A1 GLN 130 HE22 0.08 0.34 -0.32 -0.04 7.69 7.75 3ha3A1 GLY 131 H -0.11 0.14 0.07 -0.55 8.43 7.98 3ha3A1 GLY 131 HA2 -0.07 0.08 0.57 -0.51 4.01 4.08 3ha3A1 GLY 131 HA3 -0.28 0.03 0.31 -0.51 4.01 3.57 3ha3A1 TRP 132 H -0.04 0.15 0.09 -0.55 7.97 7.63 3ha3A1 TRP 132 HA 0.05 0.14 0.42 -0.75 4.62 4.48 3ha3A1 TRP 132 HB2 0.05 0.16 -0.00 -0.04 3.23 3.39 3ha3A1 TRP 132 HB3 0.03 -0.04 0.07 -0.04 3.23 3.25 3ha3A1 TRP 132 HD1 -0.42 -0.04 0.00 -0.04 7.22 6.72 3ha3A1 TRP 132 HE1 -1.75 0.03 -0.04 -0.04 10.20 8.39 3ha3A1 TRP 132 HE3 0.00 0.11 -0.42 -0.04 7.59 7.24 3ha3A1 TRP 132 HZ2 -0.27 0.03 -0.05 -0.04 7.44 7.11 3ha3A1 TRP 132 HZ3 0.00 0.10 -0.26 -0.04 7.13 6.94 3ha3A1 TRP 132 HH2 -0.01 0.00 -0.10 -0.04 7.19 7.04 3ha3A1 GLU 133 H -1.20 -0.04 -0.27 -0.55 8.60 6.54 3ha3A1 GLU 133 HA -0.58 0.13 0.24 -0.75 4.29 3.32 3ha3A1 GLU 133 HB2 -0.56 -0.07 -0.01 -0.04 2.09 1.41 3ha3A1 GLU 133 HB3 -0.48 0.07 0.00 -0.04 1.99 1.54 3ha3A1 GLU 133 HG2 -0.79 0.05 -0.00 -0.04 2.34 1.56 3ha3A1 GLU 133 HG3 -2.70 0.04 -0.01 -0.04 2.34 -0.37 3ha3A1 ASP 134 H -0.17 0.09 -0.57 -0.55 8.40 7.20 3ha3A1 ASP 134 HA -0.05 0.16 0.50 -0.75 4.63 4.48 3ha3A1 ASP 134 HB2 -0.06 -0.04 -0.01 -0.04 2.71 2.56 3ha3A1 ASP 134 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 3ha3A1 PHE 135 H 0.18 0.60 -0.45 -0.55 8.34 8.12 3ha3A1 PHE 135 HA 0.01 0.11 0.91 -0.75 4.62 4.90 3ha3A1 PHE 135 HB2 0.04 -0.03 -0.12 -0.04 3.15 3.00 3ha3A1 PHE 135 HB3 0.10 0.02 0.06 -0.04 3.06 3.20 3ha3A1 PHE 135 HD2 0.04 0.04 -0.20 -0.04 7.28 7.12 3ha3A1 PHE 135 HE2 0.02 0.13 -0.11 -0.04 7.38 7.38 3ha3A1 PHE 135 HZ 0.02 0.07 -0.19 -0.04 7.32 7.17 3ha3A1 ALA 136 H -0.71 0.09 -0.02 -0.55 8.40 7.22 3ha3A1 ALA 136 HA -0.08 0.21 0.71 -0.75 4.34 4.42 3ha3A1 ALA 136 HB3 -0.08 0.01 -0.11 -0.04 1.41 1.18 3ha3A1 GLU 137 H -1.33 0.12 0.02 -0.55 8.60 6.86 3ha3A1 GLU 137 HA -0.22 0.26 1.01 -0.75 4.29 4.58 3ha3A1 GLU 137 HB2 -0.31 -0.01 -0.07 -0.04 2.09 1.66 3ha3A1 GLU 137 HB3 -0.15 0.07 0.07 -0.04 1.99 1.94 3ha3A1 GLU 137 HG2 -0.94 -0.18 -0.08 -0.04 2.34 1.10 3ha3A1 GLU 137 HG3 -0.23 -0.00 -0.06 -0.04 2.34 2.02 3ha3A1 PRO 138 HA 0.02 0.41 0.63 -0.51 4.44 4.99 3ha3A1 PRO 138 HB2 0.00 -0.02 0.00 -0.04 2.28 2.22 3ha3A1 PRO 138 HB3 -0.01 0.07 0.10 -0.04 2.02 2.13 3ha3A1 PRO 138 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.08 3ha3A1 PRO 138 HG3 -0.02 0.01 0.09 -0.04 2.03 2.06 3ha3A1 PRO 138 HD2 -0.08 0.01 0.28 -0.04 3.68 3.84 3ha3A1 PRO 138 HD3 -0.06 0.20 0.14 -0.04 3.65 3.89 3ha3A1 VAL 139 H 0.06 0.58 0.24 -0.55 8.24 8.57 3ha3A1 VAL 139 HA 0.06 0.09 0.80 -0.75 4.13 4.32 3ha3A1 VAL 139 HB 0.05 0.01 0.02 -0.04 2.12 2.15 3ha3A1 VAL 139 HG13 0.22 0.00 -0.34 -0.04 0.97 0.81 3ha3A1 VAL 139 HG23 0.07 -0.00 -0.23 -0.04 0.95 0.75 3ha3A1 ASP 140 H 0.02 0.53 0.37 -0.55 8.40 8.77 3ha3A1 ASP 140 HA -0.01 0.14 0.85 -0.75 4.63 4.86 3ha3A1 ASP 140 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 3ha3A1 ASP 140 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 3ha3A1 ARG 141 H -0.01 0.31 0.32 -0.55 8.46 8.53 3ha3A1 ARG 141 HA -0.01 0.25 0.92 -0.75 4.34 4.75 3ha3A1 ARG 141 HB2 -0.05 -0.15 -0.01 -0.04 1.90 1.65 3ha3A1 ARG 141 HB3 -0.06 0.04 0.07 -0.04 1.80 1.82 3ha3A1 ARG 141 HG2 -0.03 -0.19 -0.44 -0.04 1.67 0.97 3ha3A1 ARG 141 HG3 -0.07 -0.02 -0.16 -0.04 1.67 1.38 3ha3A1 ARG 141 HD2 -0.04 0.04 0.15 -0.04 3.22 3.33 3ha3A1 ARG 141 HD3 -0.02 -0.05 0.24 -0.04 3.22 3.35 3ha3A1 ILE 142 H -0.02 0.59 0.43 -0.55 8.25 8.70 3ha3A1 ILE 142 HA -0.03 0.20 1.12 -0.75 4.18 4.71 3ha3A1 ILE 142 HB -0.04 -0.02 0.07 -0.04 1.89 1.86 3ha3A1 ILE 142 HG12 -0.02 -0.01 -0.15 -0.04 1.49 1.27 3ha3A1 ILE 142 HG13 -0.01 -0.03 -0.53 -0.04 1.21 0.61 3ha3A1 ILE 142 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.65 3ha3A1 ILE 142 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.68 3ha3A1 VAL 143 H -0.02 0.71 0.43 -0.55 8.24 8.81 3ha3A1 VAL 143 HA -0.01 0.18 0.97 -0.75 4.13 4.52 3ha3A1 VAL 143 HB -0.04 0.07 -0.07 -0.04 2.12 2.04 3ha3A1 VAL 143 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.85 3ha3A1 VAL 143 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.75 3ha3A1 SER 144 H 0.00 0.49 0.18 -0.55 8.46 8.59 3ha3A1 SER 144 HA 0.03 0.19 0.68 -0.75 4.49 4.63 3ha3A1 SER 144 HB2 0.12 0.06 -0.04 -0.04 3.95 4.06 3ha3A1 SER 144 HB3 0.06 -0.02 0.26 -0.04 3.93 4.18 3ha3A1 ILE 145 H -0.00 0.32 0.04 -0.55 8.25 8.06 3ha3A1 ILE 145 HA -0.02 0.06 1.00 -0.75 4.18 4.47 3ha3A1 ILE 145 HB 0.00 0.01 0.10 -0.04 1.89 1.96 3ha3A1 ILE 145 HG12 -0.03 0.06 -0.10 -0.04 1.49 1.38 3ha3A1 ILE 145 HG13 -0.02 -0.12 -0.31 -0.04 1.21 0.72 3ha3A1 ILE 145 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 3ha3A1 ILE 145 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 3ha3A1 GLU 146 H -0.03 0.74 0.34 -0.55 8.60 9.10 3ha3A1 GLU 146 HA -0.04 -0.04 0.47 -0.75 4.29 3.93 3ha3A1 GLU 146 HB2 0.04 0.16 -0.08 -0.04 2.09 2.16 3ha3A1 GLU 146 HB3 0.01 0.01 0.22 -0.04 1.99 2.18 3ha3A1 GLU 146 HG2 0.06 -0.08 -0.05 -0.04 2.34 2.23 3ha3A1 GLU 146 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.16 3ha3A1 ALA 147 H -0.07 0.11 -0.23 -0.55 8.40 7.65 3ha3A1 ALA 147 HA 0.01 0.22 0.88 -0.75 4.34 4.69 3ha3A1 ALA 147 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 3ha3A1 PHE 148 H -0.21 0.08 0.06 -0.55 8.34 7.72 3ha3A1 PHE 148 HA -2.11 0.09 0.16 -0.75 4.62 2.00 3ha3A1 PHE 148 HB2 -0.46 0.04 0.08 -0.04 3.15 2.76 3ha3A1 PHE 148 HB3 -0.35 -0.00 0.06 -0.04 3.06 2.72 3ha3A1 PHE 148 HD2 -0.55 0.02 -0.11 -0.04 7.28 6.61 3ha3A1 PHE 148 HE2 -0.66 0.00 -0.09 -0.04 7.38 6.59 3ha3A1 PHE 148 HZ -0.82 0.01 -0.10 -0.04 7.32 6.38 3ha3A1 GLU 149 H -0.24 0.05 -0.26 -0.55 8.60 7.61 3ha3A1 GLU 149 HA -0.13 0.25 0.43 -0.75 4.29 4.08 3ha3A1 GLU 149 HB2 -0.19 -0.00 -0.02 -0.04 2.09 1.83 3ha3A1 GLU 149 HB3 -0.06 0.06 0.10 -0.04 1.99 2.05 3ha3A1 GLU 149 HG2 -0.62 0.11 -0.13 -0.04 2.34 1.67 3ha3A1 GLU 149 HG3 -0.24 0.00 -0.03 -0.04 2.34 2.03 3ha3A1 HIS 150 H -0.33 0.49 -0.47 -0.55 8.41 7.56 3ha3A1 HIS 150 HA -0.08 0.12 0.64 -0.75 4.63 4.55 3ha3A1 HIS 150 HB2 -0.02 0.10 0.06 -0.04 3.26 3.37 3ha3A1 HIS 150 HB3 0.02 -0.02 0.05 -0.04 3.20 3.21 3ha3A1 HIS 150 HD2 -0.04 0.07 -0.03 -0.04 6.97 6.93 3ha3A1 HIS 150 HE1 -0.58 0.09 0.06 -0.04 7.75 7.28 3ha3A1 PHE 151 H -0.19 0.50 -0.15 -0.55 8.34 7.95 3ha3A1 PHE 151 HA 0.07 0.02 0.12 -0.75 4.62 4.08 3ha3A1 PHE 151 HB2 -0.26 0.07 0.05 -0.04 3.15 2.97 3ha3A1 PHE 151 HB3 0.04 -0.03 -0.08 -0.04 3.06 2.95 3ha3A1 PHE 151 HD2 -0.56 0.01 -0.14 -0.04 7.28 6.55 3ha3A1 PHE 151 HE2 -0.98 -0.01 -0.11 -0.04 7.38 6.24 3ha3A1 PHE 151 HZ -0.18 -0.01 -0.14 -0.04 7.32 6.95 3ha3A1 GLY 152 H 0.05 0.12 -0.18 -0.55 8.43 7.87 3ha3A1 GLY 152 HA2 -0.09 0.04 0.31 -0.51 4.01 3.76 3ha3A1 GLY 152 HA3 -0.04 0.21 0.70 -0.51 4.01 4.37 3ha3A1 HIS 153 H -0.20 0.23 0.09 -0.55 8.41 7.98 3ha3A1 HIS 153 HA -1.78 0.05 0.29 -0.75 4.63 2.44 3ha3A1 HIS 153 HB2 -0.20 0.02 0.11 -0.04 3.26 3.15 3ha3A1 HIS 153 HB3 -0.23 0.02 -0.00 -0.04 3.20 2.95 3ha3A1 HIS 153 HD2 -0.16 -0.03 -0.12 -0.04 6.97 6.62 3ha3A1 HIS 153 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 3ha3A1 GLU 154 H -0.12 0.13 -0.35 -0.55 8.60 7.72 3ha3A1 GLU 154 HA -0.02 0.05 0.27 -0.75 4.29 3.84 3ha3A1 GLU 154 HB2 -0.00 0.06 -0.02 -0.04 2.09 2.09 3ha3A1 GLU 154 HB3 -0.01 0.01 0.08 -0.04 1.99 2.02 3ha3A1 GLU 154 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 3ha3A1 GLU 154 HG3 -0.07 -0.18 0.01 -0.04 2.34 2.06 3ha3A1 ASN 155 H -0.11 0.55 -0.54 -0.55 8.53 7.88 3ha3A1 ASN 155 HA 0.16 0.13 0.69 -0.75 4.76 4.99 3ha3A1 ASN 155 HB2 0.18 0.27 -0.04 -0.04 2.88 3.25 3ha3A1 ASN 155 HB3 0.47 -0.10 0.06 -0.04 2.79 3.18 3ha3A1 ASN 155 HD21 0.03 0.00 -0.07 -0.04 7.03 6.95 3ha3A1 ASN 155 HD22 0.13 -0.01 -0.03 -0.04 7.74 7.78 3ha3A1 TYR 156 H -0.07 0.50 -0.17 -0.55 8.29 8.00 3ha3A1 TYR 156 HA 0.02 0.05 0.21 -0.75 4.56 4.08 3ha3A1 TYR 156 HB2 -0.66 0.07 0.11 -0.04 3.06 2.53 3ha3A1 TYR 156 HB3 -0.13 -0.01 -0.02 -0.04 2.98 2.78 3ha3A1 TYR 156 HD2 -0.29 -0.02 -0.14 -0.04 7.15 6.66 3ha3A1 TYR 156 HE2 -0.36 -0.04 -0.14 -0.04 6.85 6.27 3ha3A1 ASP 157 H 0.19 0.17 -0.12 -0.55 8.40 8.09 3ha3A1 ASP 157 HA 0.35 0.10 0.37 -0.75 4.63 4.69 3ha3A1 ASP 157 HB2 0.17 -0.01 0.06 -0.04 2.71 2.89 3ha3A1 ASP 157 HB3 0.16 0.07 -0.07 -0.04 2.70 2.82 3ha3A1 ASP 158 H 0.19 0.11 -0.21 -0.55 8.40 7.94 3ha3A1 ASP 158 HA 0.16 0.08 0.43 -0.75 4.63 4.54 3ha3A1 ASP 158 HB2 0.36 0.09 0.06 -0.04 2.71 3.18 3ha3A1 ASP 158 HB3 0.42 0.03 -0.03 -0.04 2.70 3.07 3ha3A1 PHE 159 H 0.07 0.40 -0.28 -0.55 8.34 7.97 3ha3A1 PHE 159 HA -1.36 0.03 0.41 -0.75 4.62 2.95 3ha3A1 PHE 159 HB2 -1.38 -0.02 0.01 -0.04 3.15 1.73 3ha3A1 PHE 159 HB3 -0.53 0.07 0.11 -0.04 3.06 2.67 3ha3A1 PHE 159 HD2 -2.34 -0.00 -0.10 -0.04 7.28 4.80 3ha3A1 PHE 159 HE2 -0.68 -0.02 -0.10 -0.04 7.38 6.54 3ha3A1 PHE 159 HZ -0.21 0.00 -0.10 -0.04 7.32 6.98 3ha3A1 PHE 160 H 0.12 0.51 -0.02 -0.55 8.34 8.40 3ha3A1 PHE 160 HA -0.29 0.02 0.38 -0.75 4.62 3.97 3ha3A1 PHE 160 HB2 0.13 0.09 0.01 -0.04 3.15 3.33 3ha3A1 PHE 160 HB3 0.22 0.05 -0.01 -0.04 3.06 3.27 3ha3A1 PHE 160 HD2 -0.19 0.13 -0.06 -0.04 7.28 7.12 3ha3A1 PHE 160 HE2 -0.67 -0.04 -0.08 -0.04 7.38 6.55 3ha3A1 PHE 160 HZ -0.39 -0.08 -0.04 -0.04 7.32 6.77 3ha3A1 LYS 161 H 0.13 0.53 -0.15 -0.55 8.42 8.37 3ha3A1 LYS 161 HA 0.07 0.11 0.56 -0.75 4.32 4.30 3ha3A1 LYS 161 HB2 0.06 -0.00 0.08 -0.04 1.87 1.97 3ha3A1 LYS 161 HB3 0.08 0.02 0.12 -0.04 1.79 1.98 3ha3A1 LYS 161 HG2 0.07 0.02 -0.25 -0.04 1.46 1.25 3ha3A1 LYS 161 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 3ha3A1 LYS 161 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 3ha3A1 LYS 161 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.64 3ha3A1 LYS 161 HE2 0.06 -0.06 -0.05 -0.04 2.99 2.90 3ha3A1 LYS 161 HE3 0.08 -0.00 -0.05 -0.04 2.99 2.98 3ha3A1 ARG 162 H -0.04 0.51 -0.23 -0.55 8.46 8.14 3ha3A1 ARG 162 HA 0.07 0.01 0.31 -0.75 4.34 3.98 3ha3A1 ARG 162 HB2 0.20 -0.01 0.12 -0.04 1.90 2.16 3ha3A1 ARG 162 HB3 -0.12 0.06 0.18 -0.04 1.80 1.87 3ha3A1 ARG 162 HG2 0.35 0.02 -0.03 -0.04 1.67 1.97 3ha3A1 ARG 162 HG3 0.10 -0.06 -0.20 -0.04 1.67 1.48 3ha3A1 ARG 162 HD2 0.14 0.23 0.15 -0.04 3.22 3.70 3ha3A1 ARG 162 HD3 0.09 -0.07 0.07 -0.04 3.22 3.26 3ha3A1 CYS 163 H -0.25 0.41 -0.31 -0.55 8.50 7.80 3ha3A1 CYS 163 HA -0.10 -0.01 0.06 -0.75 4.58 3.78 3ha3A1 CYS 163 HB2 -0.24 0.05 0.05 -0.04 2.97 2.79 3ha3A1 CYS 163 HB3 -0.13 -0.03 -0.12 -0.04 2.97 2.65 3ha3A1 PHE 164 H 0.24 0.59 -0.13 -0.55 8.34 8.49 3ha3A1 PHE 164 HA -0.16 -0.02 0.39 -0.75 4.62 4.07 3ha3A1 PHE 164 HB2 -0.37 0.01 0.07 -0.04 3.15 2.82 3ha3A1 PHE 164 HB3 -0.14 0.05 0.12 -0.04 3.06 3.04 3ha3A1 PHE 164 HD2 -1.05 -0.06 -0.20 -0.04 7.28 5.93 3ha3A1 PHE 164 HE2 -0.26 -0.02 -0.14 -0.04 7.38 6.92 3ha3A1 PHE 164 HZ -0.14 -0.06 0.05 -0.04 7.32 7.13 3ha3A1 ASN 165 H 0.12 0.55 -0.28 -0.55 8.53 8.37 3ha3A1 ASN 165 HA 0.05 0.04 0.31 -0.75 4.76 4.41 3ha3A1 ASN 165 HB2 0.07 0.13 0.11 -0.04 2.88 3.15 3ha3A1 ASN 165 HB3 0.04 -0.09 -0.04 -0.04 2.79 2.66 3ha3A1 ASN 165 HD21 0.06 -0.10 -0.03 -0.04 7.03 6.91 3ha3A1 ASN 165 HD22 0.06 -0.04 -0.08 -0.04 7.74 7.64 3ha3A1 ILE 166 H 0.02 0.36 -0.27 -0.55 8.25 7.81 3ha3A1 ILE 166 HA 0.00 0.06 0.52 -0.75 4.18 4.02 3ha3A1 ILE 166 HB 0.09 0.02 0.04 -0.04 1.89 1.99 3ha3A1 ILE 166 HG12 0.05 0.23 0.03 -0.04 1.49 1.76 3ha3A1 ILE 166 HG13 0.05 0.04 -0.15 -0.04 1.21 1.11 3ha3A1 ILE 166 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 3ha3A1 ILE 166 HD13 0.21 -0.05 -0.12 -0.04 0.88 0.88 3ha3A1 MET 167 H -0.06 0.28 -0.32 -0.55 8.47 7.82 3ha3A1 MET 167 HA -0.02 0.36 0.70 -0.75 4.52 4.81 3ha3A1 MET 167 HB2 -0.10 0.11 0.10 -0.04 2.15 2.22 3ha3A1 MET 167 HB3 -0.06 -0.04 0.07 -0.04 2.03 1.95 3ha3A1 MET 167 HG2 0.01 0.03 -0.34 -0.04 2.63 2.29 3ha3A1 MET 167 HG3 0.02 0.06 -0.13 -0.04 2.56 2.46 3ha3A1 MET 167 HE3 0.21 -0.00 -0.29 -0.04 2.10 1.97 3ha3A1 PRO 168 HA -0.07 0.13 0.49 -0.51 4.44 4.48 3ha3A1 PRO 168 HB2 -0.04 -0.15 0.17 -0.04 2.28 2.22 3ha3A1 PRO 168 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 3ha3A1 PRO 168 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.98 3ha3A1 PRO 168 HG3 -0.02 0.00 0.12 -0.04 2.03 2.09 3ha3A1 PRO 168 HD2 -0.03 0.18 0.34 -0.04 3.68 4.12 3ha3A1 PRO 168 HD3 -0.02 0.49 0.44 -0.04 3.65 4.52 3ha3A1 ALA 169 H -0.06 0.11 0.15 -0.55 8.40 8.06 3ha3A1 ALA 169 HA -0.13 0.16 0.43 -0.75 4.34 4.05 3ha3A1 ALA 169 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.42 3ha3A1 ASP 170 H -0.04 0.03 -0.33 -0.55 8.40 7.51 3ha3A1 ASP 170 HA -0.02 0.16 0.12 -0.75 4.63 4.13 3ha3A1 ASP 170 HB2 -0.01 -0.07 0.13 -0.04 2.71 2.71 3ha3A1 ASP 170 HB3 -0.02 -0.02 -0.07 -0.04 2.70 2.55 3ha3A1 GLY 171 H -0.07 0.29 -0.47 -0.55 8.43 7.63 3ha3A1 GLY 171 HA2 -0.01 0.21 0.41 -0.51 4.01 4.11 3ha3A1 GLY 171 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 3ha3A1 ARG 172 H 0.02 0.29 0.41 -0.55 8.46 8.62 3ha3A1 ARG 172 HA 0.10 0.25 0.84 -0.75 4.34 4.78 3ha3A1 ARG 172 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.86 3ha3A1 ARG 172 HB3 0.01 -0.02 0.09 -0.04 1.80 1.84 3ha3A1 ARG 172 HG2 0.03 0.00 0.03 -0.04 1.67 1.70 3ha3A1 ARG 172 HG3 0.01 0.10 -0.22 -0.04 1.67 1.52 3ha3A1 ARG 172 HD2 -0.02 -0.04 -0.26 -0.04 3.22 2.86 3ha3A1 ARG 172 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.21 3ha3A1 MET 173 H 0.04 0.60 0.39 -0.55 8.47 8.95 3ha3A1 MET 173 HA -0.01 0.32 1.06 -0.75 4.52 5.14 3ha3A1 MET 173 HB2 -0.05 0.02 -0.11 -0.04 2.15 1.97 3ha3A1 MET 173 HB3 -0.17 -0.02 0.01 -0.04 2.03 1.80 3ha3A1 MET 173 HG2 -0.04 -0.10 -0.46 -0.04 2.63 1.99 3ha3A1 MET 173 HG3 -0.03 0.11 -0.11 -0.04 2.56 2.49 3ha3A1 MET 173 HE3 -0.71 -0.01 -0.16 -0.04 2.10 1.18 3ha3A1 THR 174 H -0.00 0.40 0.38 -0.55 8.28 8.51 3ha3A1 THR 174 HA 0.05 0.39 1.10 -0.75 4.39 5.18 3ha3A1 THR 174 HB -0.04 -0.05 -0.02 -0.04 4.32 4.18 3ha3A1 THR 174 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.10 3ha3A1 VAL 175 H 0.08 0.71 0.27 -0.55 8.24 8.75 3ha3A1 VAL 175 HA -0.01 0.26 1.01 -0.75 4.13 4.63 3ha3A1 VAL 175 HB 0.05 -0.02 0.11 -0.04 2.12 2.21 3ha3A1 VAL 175 HG13 -0.43 -0.04 -0.12 -0.04 0.97 0.35 3ha3A1 VAL 175 HG23 0.02 0.02 -0.22 -0.04 0.95 0.72 3ha3A1 GLN 176 H -0.05 0.56 0.43 -0.55 8.47 8.88 3ha3A1 GLN 176 HA -0.06 0.36 1.11 -0.75 4.36 5.02 3ha3A1 GLN 176 HB2 -0.06 0.07 0.08 -0.04 2.15 2.21 3ha3A1 GLN 176 HB3 -0.03 -0.19 0.26 -0.04 2.02 2.01 3ha3A1 GLN 176 HG2 -0.01 -0.11 -0.19 -0.04 2.40 2.05 3ha3A1 GLN 176 HG3 -0.04 0.07 -0.11 -0.04 2.39 2.27 3ha3A1 GLN 176 HE21 -0.12 0.31 -0.10 -0.04 6.97 7.02 3ha3A1 GLN 176 HE22 -0.08 -0.19 -0.10 -0.04 7.69 7.28 3ha3A1 SER 177 H -0.02 0.64 0.31 -0.55 8.46 8.84 3ha3A1 SER 177 HA 0.01 -0.02 0.84 -0.75 4.49 4.57 3ha3A1 SER 177 HB2 -0.11 -0.04 -0.18 -0.04 3.95 3.59 3ha3A1 SER 177 HB3 -0.13 0.03 -0.06 -0.04 3.93 3.72 3ha3A1 SER 178 H 0.12 0.08 0.18 -0.55 8.46 8.30 3ha3A1 SER 178 HA 0.23 0.13 0.90 -0.75 4.49 4.99 3ha3A1 SER 178 HB2 0.14 -0.02 0.08 -0.04 3.95 4.12 3ha3A1 SER 178 HB3 0.20 0.09 0.16 -0.04 3.93 4.34 3ha3A1 VAL 179 H -0.01 0.57 0.35 -0.55 8.24 8.61 3ha3A1 VAL 179 HA -0.03 0.40 0.84 -0.75 4.13 4.58 3ha3A1 VAL 179 HB -0.04 -0.08 -0.30 -0.04 2.12 1.66 3ha3A1 VAL 179 HG13 -0.26 -0.00 -0.15 -0.04 0.97 0.52 3ha3A1 VAL 179 HG23 -0.04 0.00 -0.42 -0.04 0.95 0.44 3ha3A1 SER 180 H -0.08 0.55 0.17 -0.55 8.46 8.55 3ha3A1 SER 180 HA -0.23 0.25 0.84 -0.75 4.49 4.59 3ha3A1 SER 180 HB2 -0.03 0.01 0.17 -0.04 3.95 4.07 3ha3A1 SER 180 HB3 -0.04 -0.02 -0.00 -0.04 3.93 3.82 3ha3A1 TYR 181 H 0.08 0.26 0.13 -0.55 8.29 8.20 3ha3A1 TYR 181 HA 0.04 0.08 0.97 -0.75 4.56 4.90 3ha3A1 TYR 181 HB2 0.00 0.07 -0.01 -0.04 3.06 3.09 3ha3A1 TYR 181 HB3 0.04 -0.08 0.08 -0.04 2.98 2.98 3ha3A1 TYR 181 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 3ha3A1 TYR 181 HE2 -0.02 0.03 -0.36 -0.04 6.85 6.45 3ha3A1 HIS 182 H 0.26 0.08 0.15 -0.55 8.41 8.35 3ha3A1 HIS 182 HA 0.01 0.20 0.56 -0.75 4.63 4.64 3ha3A1 HIS 182 HB2 0.02 0.03 0.16 -0.04 3.26 3.44 3ha3A1 HIS 182 HB3 0.04 -0.14 0.14 -0.04 3.20 3.20 3ha3A1 HIS 182 HD2 -0.05 0.01 0.05 -0.04 6.97 6.93 3ha3A1 HIS 182 HE1 -1.71 0.07 0.02 -0.04 7.75 6.08 3ha3A1 PRO 183 HA -0.04 0.11 0.38 -0.51 4.44 4.37 3ha3A1 PRO 183 HB2 -0.22 0.01 0.02 -0.04 2.28 2.05 3ha3A1 PRO 183 HB3 -0.08 0.07 0.08 -0.04 2.02 2.05 3ha3A1 PRO 183 HG2 -0.39 0.06 0.09 -0.04 2.03 1.76 3ha3A1 PRO 183 HG3 -0.20 0.10 0.11 -0.04 2.03 2.00 3ha3A1 PRO 183 HD2 -1.94 0.06 0.23 -0.04 3.68 1.99 3ha3A1 PRO 183 HD3 -0.43 0.22 0.26 -0.04 3.65 3.65 3ha3A1 TYR 184 H 0.51 0.07 -0.33 -0.55 8.29 7.99 3ha3A1 TYR 184 HA 0.08 0.11 0.54 -0.75 4.56 4.54 3ha3A1 TYR 184 HB2 0.07 -0.06 0.06 -0.04 3.06 3.09 3ha3A1 TYR 184 HB3 0.03 0.07 0.00 -0.04 2.98 3.04 3ha3A1 TYR 184 HD2 -0.05 0.01 -0.06 -0.04 7.15 7.00 3ha3A1 TYR 184 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 3ha3A1 GLU 185 H 0.24 0.09 -0.08 -0.55 8.60 8.30 3ha3A1 GLU 185 HA 0.06 0.07 0.37 -0.75 4.29 4.03 3ha3A1 GLU 185 HB2 0.14 0.04 0.06 -0.04 2.09 2.28 3ha3A1 GLU 185 HB3 -0.03 0.07 0.05 -0.04 1.99 2.03 3ha3A1 GLU 185 HG2 0.09 0.05 0.06 -0.04 2.34 2.50 3ha3A1 GLU 185 HG3 0.18 -0.12 0.14 -0.04 2.34 2.50 3ha3A1 MET 186 H 0.07 0.34 -0.37 -0.55 8.47 7.97 3ha3A1 MET 186 HA -0.03 0.11 0.38 -0.75 4.52 4.22 3ha3A1 MET 186 HB2 -0.01 0.08 0.02 -0.04 2.15 2.20 3ha3A1 MET 186 HB3 -0.03 -0.02 0.01 -0.04 2.03 1.95 3ha3A1 MET 186 HG2 0.09 -0.00 -0.06 -0.04 2.63 2.63 3ha3A1 MET 186 HG3 0.08 0.07 -0.31 -0.04 2.56 2.35 3ha3A1 MET 186 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.02 3ha3A1 ALA 187 H 0.03 0.39 -0.22 -0.55 8.40 8.06 3ha3A1 ALA 187 HA -0.08 0.00 0.38 -0.75 4.34 3.89 3ha3A1 ALA 187 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 3ha3A1 ALA 188 H -0.01 0.31 -0.31 -0.55 8.40 7.84 3ha3A1 ALA 188 HA -0.02 0.01 0.37 -0.75 4.34 3.94 3ha3A1 ALA 188 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 3ha3A1 ARG 189 H -0.04 0.25 -0.54 -0.55 8.46 7.58 3ha3A1 ARG 189 HA -0.04 0.08 0.55 -0.75 4.34 4.18 3ha3A1 ARG 189 HB2 -0.04 0.18 0.10 -0.04 1.90 2.09 3ha3A1 ARG 189 HB3 -0.03 -0.04 0.14 -0.04 1.80 1.83 3ha3A1 ARG 189 HG2 -0.08 0.03 0.03 -0.04 1.67 1.61 3ha3A1 ARG 189 HG3 -0.08 -0.09 -0.08 -0.04 1.67 1.38 3ha3A1 ARG 189 HD2 -0.11 -0.06 0.05 -0.04 3.22 3.06 3ha3A1 ARG 189 HD3 -0.14 0.10 0.02 -0.04 3.22 3.16 3ha3A1 GLY 190 H -0.03 0.50 -0.50 -0.55 8.43 7.85 3ha3A1 GLY 190 HA2 -0.02 0.00 0.40 -0.51 4.01 3.88 3ha3A1 GLY 190 HA3 -0.01 0.13 0.82 -0.51 4.01 4.44 3ha3A1 LYS 191 H -0.02 0.19 0.19 -0.55 8.42 8.22 3ha3A1 LYS 191 HA -0.26 0.09 0.36 -0.75 4.32 3.76 3ha3A1 LYS 191 HB2 0.07 -0.00 0.13 -0.04 1.87 2.03 3ha3A1 LYS 191 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 3ha3A1 LYS 191 HG2 -0.07 0.03 0.07 -0.04 1.46 1.46 3ha3A1 LYS 191 HG3 -0.02 -0.01 0.17 -0.04 1.46 1.56 3ha3A1 LYS 191 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 3ha3A1 LYS 191 HD3 0.09 -0.00 0.05 -0.04 1.68 1.77 3ha3A1 LYS 191 HE2 0.16 -0.01 0.02 -0.04 2.99 3.11 3ha3A1 LYS 191 HE3 0.04 0.01 0.02 -0.04 2.99 3.03 3ha3A1 LYS 192 H 0.04 0.12 -0.06 -0.55 8.42 7.96 3ha3A1 LYS 192 HA 0.18 0.06 0.32 -0.75 4.32 4.12 3ha3A1 LYS 192 HB2 0.08 0.01 0.11 -0.04 1.87 2.03 3ha3A1 LYS 192 HB3 0.05 0.02 0.10 -0.04 1.79 1.93 3ha3A1 LYS 192 HG2 0.07 0.03 -0.15 -0.04 1.46 1.38 3ha3A1 LYS 192 HG3 0.09 -0.01 0.04 -0.04 1.46 1.53 3ha3A1 LYS 192 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 3ha3A1 LYS 192 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 3ha3A1 LYS 192 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.98 3ha3A1 LYS 192 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 3ha3A1 LEU 193 H 0.03 0.16 -0.35 -0.55 8.37 7.67 3ha3A1 LEU 193 HA 0.10 0.02 0.29 -0.75 4.35 4.02 3ha3A1 LEU 193 HB2 0.04 -0.02 0.07 -0.04 1.64 1.68 3ha3A1 LEU 193 HB3 0.02 0.21 -0.02 -0.04 1.64 1.81 3ha3A1 LEU 193 HG 0.10 -0.05 -0.07 -0.04 1.64 1.59 3ha3A1 LEU 193 HD13 0.17 -0.03 0.03 -0.04 0.93 1.07 3ha3A1 LEU 193 HD23 0.03 0.03 0.01 -0.04 0.89 0.92 3ha3A1 SER 194 H -0.06 0.48 -0.16 -0.55 8.46 8.17 3ha3A1 SER 194 HA -0.04 0.03 0.43 -0.75 4.49 4.15 3ha3A1 SER 194 HB2 -0.11 0.30 -0.26 -0.04 3.95 3.84 3ha3A1 SER 194 HB3 -0.29 -0.01 0.06 -0.04 3.93 3.66 3ha3A1 PHE 195 H -0.10 0.64 -0.05 -0.55 8.34 8.28 3ha3A1 PHE 195 HA 0.02 0.03 0.56 -0.75 4.62 4.47 3ha3A1 PHE 195 HB2 0.03 0.09 0.09 -0.04 3.15 3.32 3ha3A1 PHE 195 HB3 0.03 -0.03 0.01 -0.04 3.06 3.02 3ha3A1 PHE 195 HD2 0.02 0.00 -0.04 -0.04 7.28 7.23 3ha3A1 PHE 195 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.31 3ha3A1 PHE 195 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.29 3ha3A1 GLU 196 H 0.17 0.47 -0.10 -0.55 8.60 8.60 3ha3A1 GLU 196 HA 0.13 0.01 0.48 -0.75 4.29 4.15 3ha3A1 GLU 196 HB2 0.14 0.08 0.16 -0.04 2.09 2.43 3ha3A1 GLU 196 HB3 0.17 0.10 0.19 -0.04 1.99 2.42 3ha3A1 GLU 196 HG2 0.27 -0.04 -0.08 -0.04 2.34 2.45 3ha3A1 GLU 196 HG3 0.14 -0.03 0.03 -0.04 2.34 2.44 3ha3A1 THR 197 H 0.04 0.65 -0.11 -0.55 8.28 8.31 3ha3A1 THR 197 HA -0.52 -0.01 0.35 -0.75 4.39 3.46 3ha3A1 THR 197 HB -0.04 0.09 0.15 -0.04 4.32 4.49 3ha3A1 THR 197 HG23 -0.15 -0.01 -0.07 -0.04 1.22 0.95 3ha3A1 ALA 198 H 0.02 0.49 -0.16 -0.55 8.40 8.20 3ha3A1 ALA 198 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 3ha3A1 ALA 198 HB3 0.07 0.03 0.13 -0.04 1.41 1.60 3ha3A1 ARG 199 H 0.08 0.59 -0.14 -0.55 8.46 8.44 3ha3A1 ARG 199 HA 0.05 0.00 0.49 -0.75 4.34 4.13 3ha3A1 ARG 199 HB2 0.10 0.18 0.15 -0.04 1.90 2.28 3ha3A1 ARG 199 HB3 0.07 -0.06 -0.05 -0.04 1.80 1.73 3ha3A1 ARG 199 HG2 0.05 -0.05 0.03 -0.04 1.67 1.65 3ha3A1 ARG 199 HG3 0.08 0.07 0.07 -0.04 1.67 1.85 3ha3A1 ARG 199 HD2 0.07 0.01 -0.02 -0.04 3.22 3.23 3ha3A1 ARG 199 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 3ha3A1 PHE 200 H 0.12 0.54 -0.12 -0.55 8.34 8.34 3ha3A1 PHE 200 HA 0.10 0.01 0.51 -0.75 4.62 4.49 3ha3A1 PHE 200 HB2 -0.07 0.03 0.10 -0.04 3.15 3.17 3ha3A1 PHE 200 HB3 -0.38 0.12 0.15 -0.04 3.06 2.91 3ha3A1 PHE 200 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 3ha3A1 PHE 200 HE2 0.17 0.04 -0.08 -0.04 7.38 7.46 3ha3A1 PHE 200 HZ 0.20 0.08 0.09 -0.04 7.32 7.66 3ha3A1 ILE 201 H 0.05 0.68 -0.11 -0.55 8.25 8.32 3ha3A1 ILE 201 HA -0.06 -0.05 0.35 -0.75 4.18 3.67 3ha3A1 ILE 201 HB -0.01 0.14 0.18 -0.04 1.89 2.16 3ha3A1 ILE 201 HG12 0.05 -0.08 0.00 -0.04 1.49 1.42 3ha3A1 ILE 201 HG13 0.04 0.14 0.05 -0.04 1.21 1.40 3ha3A1 ILE 201 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.78 3ha3A1 ILE 201 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 3ha3A1 LYS 202 H -0.01 0.54 -0.13 -0.55 8.42 8.27 3ha3A1 LYS 202 HA -0.06 0.01 0.39 -0.75 4.32 3.91 3ha3A1 LYS 202 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 3ha3A1 LYS 202 HB3 0.01 0.10 0.10 -0.04 1.79 1.96 3ha3A1 LYS 202 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 3ha3A1 LYS 202 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 3ha3A1 LYS 202 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 3ha3A1 LYS 202 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3ha3A1 LYS 202 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3ha3A1 LYS 202 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 3ha3A1 PHE 203 H 0.03 0.50 -0.29 -0.55 8.34 8.02 3ha3A1 PHE 203 HA -0.17 -0.01 0.40 -0.75 4.62 4.09 3ha3A1 PHE 203 HB2 -0.13 -0.03 0.10 -0.04 3.15 3.05 3ha3A1 PHE 203 HB3 -0.34 0.22 0.25 -0.04 3.06 3.16 3ha3A1 PHE 203 HD2 -0.54 0.02 -0.01 -0.04 7.28 6.72 3ha3A1 PHE 203 HE2 -0.08 -0.03 -0.09 -0.04 7.38 7.14 3ha3A1 PHE 203 HZ -0.14 0.24 0.04 -0.04 7.32 7.41 3ha3A1 ILE 204 H -0.39 0.56 -0.08 -0.55 8.25 7.80 3ha3A1 ILE 204 HA -0.83 -0.02 0.38 -0.75 4.18 2.96 3ha3A1 ILE 204 HB -0.15 0.16 0.20 -0.04 1.89 2.06 3ha3A1 ILE 204 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.40 3ha3A1 ILE 204 HG13 -0.64 0.23 0.04 -0.04 1.21 0.79 3ha3A1 ILE 204 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.81 3ha3A1 ILE 204 HD13 0.24 -0.03 -0.05 -0.04 0.88 1.00 3ha3A1 VAL 205 H -0.19 0.60 -0.13 -0.55 8.24 7.97 3ha3A1 VAL 205 HA -0.07 0.11 0.22 -0.75 4.13 3.63 3ha3A1 VAL 205 HB -0.09 0.25 0.09 -0.04 2.12 2.33 3ha3A1 VAL 205 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.80 3ha3A1 VAL 205 HG23 -0.04 -0.08 -0.19 -0.04 0.95 0.60 3ha3A1 THR 206 H -0.31 0.24 -0.77 -0.55 8.28 6.90 3ha3A1 THR 206 HA -0.14 0.05 0.86 -0.75 4.39 4.41 3ha3A1 THR 206 HB -0.19 0.03 0.13 -0.04 4.32 4.25 3ha3A1 THR 206 HG23 -0.10 -0.03 -0.09 -0.04 1.22 0.96 3ha3A1 GLU 207 H -0.58 0.52 0.17 -0.55 8.60 8.17 3ha3A1 GLU 207 HA -1.38 0.16 0.74 -0.75 4.29 3.05 3ha3A1 GLU 207 HB2 -0.69 0.08 0.07 -0.04 2.09 1.51 3ha3A1 GLU 207 HB3 -0.47 -0.03 -0.00 -0.04 1.99 1.44 3ha3A1 GLU 207 HG2 -0.76 0.01 -0.06 -0.04 2.34 1.49 3ha3A1 GLU 207 HG3 -0.30 -0.02 -0.09 -0.04 2.34 1.89 3ha3A1 ILE 208 H -0.68 0.39 0.21 -0.55 8.25 7.61 3ha3A1 ILE 208 HA -0.59 0.14 0.82 -0.75 4.18 3.80 3ha3A1 ILE 208 HB -1.01 0.06 0.22 -0.04 1.89 1.12 3ha3A1 ILE 208 HG12 -1.25 -0.00 -0.03 -0.04 1.49 0.17 3ha3A1 ILE 208 HG13 -1.00 -0.08 0.02 -0.04 1.21 0.11 3ha3A1 ILE 208 HG23 -1.90 -0.02 -0.09 -0.04 0.93 -1.12 3ha3A1 ILE 208 HD13 -0.99 0.05 -0.10 -0.04 0.88 -0.20 3ha3A1 PHE 209 H -0.35 0.53 -0.03 -0.55 8.34 7.93 3ha3A1 PHE 209 HA 0.01 0.17 0.70 -0.75 4.62 4.75 3ha3A1 PHE 209 HB2 -0.19 -0.07 0.03 -0.04 3.15 2.89 3ha3A1 PHE 209 HB3 -0.14 0.02 0.00 -0.04 3.06 2.91 3ha3A1 PHE 209 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 3ha3A1 PHE 209 HE2 0.05 -0.04 -0.06 -0.04 7.38 7.30 3ha3A1 PHE 209 HZ -0.29 -0.02 -0.06 -0.04 7.32 6.91 3ha3A1 PRO 210 HA -0.05 0.17 0.28 -0.51 4.44 4.34 3ha3A1 PRO 210 HB2 0.08 -0.07 0.03 -0.04 2.28 2.29 3ha3A1 PRO 210 HB3 0.07 0.04 0.14 -0.04 2.02 2.23 3ha3A1 PRO 210 HG2 0.15 0.02 -0.02 -0.04 2.03 2.14 3ha3A1 PRO 210 HG3 -0.02 0.18 -0.10 -0.04 2.03 2.05 3ha3A1 PRO 210 HD2 0.14 0.04 -0.02 -0.04 3.68 3.79 3ha3A1 PRO 210 HD3 -0.02 0.20 -0.75 -0.04 3.65 3.04 3ha3A1 GLY 211 H -0.01 0.20 0.31 -0.55 8.43 8.38 3ha3A1 GLY 211 HA2 -0.01 -0.07 0.43 -0.51 4.01 3.86 3ha3A1 GLY 211 HA3 0.02 0.01 0.51 -0.51 4.01 4.05 3ha3A1 GLY 212 H 0.01 0.54 -0.37 -0.55 8.43 8.06 3ha3A1 GLY 212 HA2 -0.06 0.04 0.39 -0.51 4.01 3.87 3ha3A1 GLY 212 HA3 -0.07 -0.03 0.30 -0.51 4.01 3.70 3ha3A1 ARG 213 H -0.09 0.75 0.23 -0.55 8.46 8.80 3ha3A1 ARG 213 HA -0.08 0.03 0.23 -0.75 4.34 3.77 3ha3A1 ARG 213 HB2 -0.14 -0.01 -0.10 -0.04 1.90 1.61 3ha3A1 ARG 213 HB3 -0.15 -0.11 -0.06 -0.04 1.80 1.43 3ha3A1 ARG 213 HG2 -0.18 0.01 0.15 -0.04 1.67 1.60 3ha3A1 ARG 213 HG3 -0.23 0.08 0.09 -0.04 1.67 1.57 3ha3A1 ARG 213 HD2 -1.23 -0.22 0.03 -0.04 3.22 1.76 3ha3A1 ARG 213 HD3 -0.77 0.11 -0.03 -0.04 3.22 2.49 3ha3A1 LEU 214 H -0.00 0.13 0.05 -0.55 8.37 8.00 3ha3A1 LEU 214 HA 0.06 0.15 0.70 -0.75 4.35 4.51 3ha3A1 LEU 214 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 3ha3A1 LEU 214 HB3 0.03 0.03 -0.06 -0.04 1.64 1.59 3ha3A1 LEU 214 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 3ha3A1 LEU 214 HD13 0.04 0.00 -0.12 -0.04 0.93 0.80 3ha3A1 LEU 214 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 3ha3A1 PRO 215 HA 0.27 0.07 0.66 -0.51 4.44 4.93 3ha3A1 PRO 215 HB2 0.19 0.11 -0.02 -0.04 2.28 2.52 3ha3A1 PRO 215 HB3 0.45 0.02 0.02 -0.04 2.02 2.48 3ha3A1 PRO 215 HG2 0.12 0.04 -0.08 -0.04 2.03 2.07 3ha3A1 PRO 215 HG3 0.47 -0.00 -0.05 -0.04 2.03 2.40 3ha3A1 PRO 215 HD2 0.11 0.19 0.30 -0.04 3.68 4.25 3ha3A1 PRO 215 HD3 0.20 0.28 0.20 -0.04 3.65 4.30 3ha3A1 SER 216 H 0.08 0.07 0.10 -0.55 8.46 8.17 3ha3A1 SER 216 HA -0.06 0.42 0.95 -0.75 4.49 5.04 3ha3A1 SER 216 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 3ha3A1 SER 216 HB3 0.05 0.07 -0.09 -0.04 3.93 3.92 3ha3A1 THR 217 H -0.08 0.29 0.11 -0.55 8.28 8.04 3ha3A1 THR 217 HA -0.05 0.12 0.44 -0.75 4.39 4.15 3ha3A1 THR 217 HB -0.01 -0.01 0.10 -0.04 4.32 4.37 3ha3A1 THR 217 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 3ha3A1 GLU 218 H 0.02 0.07 -0.13 -0.55 8.60 8.02 3ha3A1 GLU 218 HA -0.00 0.15 0.29 -0.75 4.29 3.97 3ha3A1 GLU 218 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 3ha3A1 GLU 218 HB3 0.05 -0.08 0.06 -0.04 1.99 1.98 3ha3A1 GLU 218 HG2 0.01 0.01 -0.18 -0.04 2.34 2.13 3ha3A1 GLU 218 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 3ha3A1 MET 219 H 0.06 0.00 -0.29 -0.55 8.47 7.70 3ha3A1 MET 219 HA 0.12 0.07 0.54 -0.75 4.52 4.49 3ha3A1 MET 219 HB2 0.15 0.08 0.13 -0.04 2.15 2.47 3ha3A1 MET 219 HB3 0.36 0.05 0.01 -0.04 2.03 2.41 3ha3A1 MET 219 HG2 0.14 0.08 0.04 -0.04 2.63 2.84 3ha3A1 MET 219 HG3 0.09 -0.10 0.04 -0.04 2.56 2.56 3ha3A1 MET 219 HE3 -0.46 0.02 0.02 -0.04 2.10 1.64 3ha3A1 MET 220 H 0.01 0.41 -0.18 -0.55 8.47 8.16 3ha3A1 MET 220 HA -0.07 0.01 0.32 -0.75 4.52 4.02 3ha3A1 MET 220 HB2 -0.09 0.10 0.13 -0.04 2.15 2.24 3ha3A1 MET 220 HB3 -0.11 0.02 -0.02 -0.04 2.03 1.88 3ha3A1 MET 220 HG2 -0.55 -0.04 -0.06 -0.04 2.63 1.95 3ha3A1 MET 220 HG3 -0.08 0.12 -0.06 -0.04 2.56 2.51 3ha3A1 MET 220 HE3 -0.36 0.02 -0.10 -0.04 2.10 1.63 3ha3A1 VAL 221 H -0.04 0.43 -0.19 -0.55 8.24 7.89 3ha3A1 VAL 221 HA -0.10 0.12 0.40 -0.75 4.13 3.80 3ha3A1 VAL 221 HB -0.04 -0.02 0.15 -0.04 2.12 2.16 3ha3A1 VAL 221 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 3ha3A1 VAL 221 HG23 -0.09 0.04 -0.00 -0.04 0.95 0.86 3ha3A1 GLU 222 H -0.05 0.59 0.04 -0.55 8.60 8.64 3ha3A1 GLU 222 HA -0.07 0.08 0.43 -0.75 4.29 3.98 3ha3A1 GLU 222 HB2 -0.11 0.00 0.14 -0.04 2.09 2.08 3ha3A1 GLU 222 HB3 -0.13 -0.02 0.03 -0.04 1.99 1.83 3ha3A1 GLU 222 HG2 -0.05 0.02 0.02 -0.04 2.34 2.30 3ha3A1 GLU 222 HG3 -0.04 0.03 0.09 -0.04 2.34 2.38 3ha3A1 HIS 223 H -0.06 0.55 -0.11 -0.55 8.41 8.24 3ha3A1 HIS 223 HA -0.02 0.02 0.48 -0.75 4.63 4.36 3ha3A1 HIS 223 HB2 -0.20 0.14 0.04 -0.04 3.26 3.21 3ha3A1 HIS 223 HB3 0.12 -0.00 -0.15 -0.04 3.20 3.12 3ha3A1 HIS 223 HD2 0.18 0.11 0.07 -0.04 6.97 7.28 3ha3A1 HIS 223 HE1 0.14 0.00 -0.01 -0.04 7.75 7.83 3ha3A1 GLY 224 H -0.47 0.37 -0.30 -0.55 8.43 7.49 3ha3A1 GLY 224 HA2 -0.38 -0.01 0.43 -0.51 4.01 3.54 3ha3A1 GLY 224 HA3 -0.04 0.13 0.24 -0.51 4.01 3.82 3ha3A1 GLU 225 H -0.03 0.50 -0.14 -0.55 8.60 8.38 3ha3A1 GLU 225 HA 0.08 0.26 0.48 -0.75 4.29 4.36 3ha3A1 GLU 225 HB2 -0.03 -0.01 0.20 -0.04 2.09 2.20 3ha3A1 GLU 225 HB3 -0.02 -0.06 -0.00 -0.04 1.99 1.87 3ha3A1 GLU 225 HG2 0.02 0.10 0.09 -0.04 2.34 2.50 3ha3A1 GLU 225 HG3 0.00 0.08 0.04 -0.04 2.34 2.42 3ha3A1 LYS 226 H -0.04 0.54 -0.14 -0.55 8.42 8.22 3ha3A1 LYS 226 HA -0.05 0.01 0.38 -0.75 4.32 3.91 3ha3A1 LYS 226 HB2 -0.06 -0.05 0.11 -0.04 1.87 1.83 3ha3A1 LYS 226 HB3 -0.02 0.06 0.17 -0.04 1.79 1.96 3ha3A1 LYS 226 HG2 -0.00 0.05 -0.11 -0.04 1.46 1.36 3ha3A1 LYS 226 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 3ha3A1 LYS 226 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 3ha3A1 LYS 226 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.69 3ha3A1 LYS 226 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3ha3A1 LYS 226 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.92 3ha3A1 ALA 227 H 0.02 0.33 -0.54 -0.55 8.40 7.66 3ha3A1 ALA 227 HA -0.15 0.04 0.42 -0.75 4.34 3.89 3ha3A1 ALA 227 HB3 0.11 0.01 -0.07 -0.04 1.41 1.41 3ha3A1 GLY 228 H -0.13 0.31 -0.31 -0.55 8.43 7.76 3ha3A1 GLY 228 HA2 -0.22 -0.01 0.24 -0.51 4.01 3.51 3ha3A1 GLY 228 HA3 -0.80 0.12 0.77 -0.51 4.01 3.59 3ha3A1 PHE 229 H 0.15 0.29 0.07 -0.55 8.34 8.29 3ha3A1 PHE 229 HA 0.26 0.17 0.39 -0.75 4.62 4.68 3ha3A1 PHE 229 HB2 0.19 -0.00 -0.22 -0.04 3.15 3.08 3ha3A1 PHE 229 HB3 0.23 0.00 -0.20 -0.04 3.06 3.05 3ha3A1 PHE 229 HD2 0.19 0.07 -0.32 -0.04 7.28 7.17 3ha3A1 PHE 229 HE2 0.14 0.04 -0.16 -0.04 7.38 7.36 3ha3A1 PHE 229 HZ 0.05 -0.02 -0.36 -0.04 7.32 6.95 3ha3A1 THR 230 H 0.25 0.88 0.35 -0.55 8.28 9.21 3ha3A1 THR 230 HA 0.08 0.05 0.79 -0.75 4.39 4.55 3ha3A1 THR 230 HB 0.09 0.06 0.14 -0.04 4.32 4.57 3ha3A1 THR 230 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 3ha3A1 VAL 231 H -0.00 0.13 0.07 -0.55 8.24 7.89 3ha3A1 VAL 231 HA -0.15 0.41 1.10 -0.75 4.13 4.73 3ha3A1 VAL 231 HB -0.09 -0.11 0.14 -0.04 2.12 2.03 3ha3A1 VAL 231 HG13 -0.30 0.06 -0.03 -0.04 0.97 0.67 3ha3A1 VAL 231 HG23 -0.09 0.04 -0.21 -0.04 0.95 0.64 3ha3A1 PRO 232 HA -0.05 0.04 0.48 -0.51 4.44 4.40 3ha3A1 PRO 232 HB2 -0.07 0.08 -0.05 -0.04 2.28 2.21 3ha3A1 PRO 232 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 3ha3A1 PRO 232 HG2 -0.06 0.05 -0.00 -0.04 2.03 1.97 3ha3A1 PRO 232 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.97 3ha3A1 PRO 232 HD2 -0.15 0.17 0.15 -0.04 3.68 3.81 3ha3A1 PRO 232 HD3 -0.07 0.22 -0.06 -0.04 3.65 3.69 3ha3A1 GLU 233 H -0.04 0.06 0.14 -0.55 8.60 8.22 3ha3A1 GLU 233 HA -0.05 0.08 0.44 -0.75 4.29 4.01 3ha3A1 GLU 233 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 3ha3A1 GLU 233 HB3 -0.02 -0.03 0.16 -0.04 1.99 2.06 3ha3A1 GLU 233 HG2 -0.01 0.21 -0.13 -0.04 2.34 2.36 3ha3A1 GLU 233 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.30 3ha3A1 PRO 234 HA -0.10 0.15 0.45 -0.51 4.44 4.44 3ha3A1 PRO 234 HB2 -0.04 -0.10 -0.08 -0.04 2.28 2.02 3ha3A1 PRO 234 HB3 -0.09 -0.02 -0.08 -0.04 2.02 1.79 3ha3A1 PRO 234 HG2 -0.07 -0.09 0.02 -0.04 2.03 1.85 3ha3A1 PRO 234 HG3 -0.13 0.15 0.06 -0.04 2.03 2.07 3ha3A1 PRO 234 HD2 -0.03 -0.00 0.17 -0.04 3.68 3.77 3ha3A1 PRO 234 HD3 -0.06 0.20 0.26 -0.04 3.65 4.01 3ha3A1 LEU 235 H -0.06 0.63 0.33 -0.55 8.37 8.72 3ha3A1 LEU 235 HA -0.00 0.14 0.91 -0.75 4.35 4.65 3ha3A1 LEU 235 HB2 -0.03 0.08 0.10 -0.04 1.64 1.74 3ha3A1 LEU 235 HB3 -0.06 0.03 0.23 -0.04 1.64 1.80 3ha3A1 LEU 235 HG -0.00 -0.04 -0.36 -0.04 1.64 1.20 3ha3A1 LEU 235 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 3ha3A1 LEU 235 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.67 3ha3A1 SER 236 H 0.04 0.21 0.18 -0.55 8.46 8.34 3ha3A1 SER 236 HA 0.07 0.20 0.87 -0.75 4.49 4.88 3ha3A1 SER 236 HB2 0.07 0.05 0.12 -0.04 3.95 4.15 3ha3A1 SER 236 HB3 0.08 0.05 0.17 -0.04 3.93 4.19 3ha3A1 LEU 237 H 0.14 0.61 0.38 -0.55 8.37 8.95 3ha3A1 LEU 237 HA 0.24 0.24 0.85 -0.75 4.35 4.93 3ha3A1 LEU 237 HB2 0.10 -0.01 -0.03 -0.04 1.64 1.66 3ha3A1 LEU 237 HB3 0.08 -0.06 0.05 -0.04 1.64 1.67 3ha3A1 LEU 237 HG -0.01 0.08 -0.26 -0.04 1.64 1.41 3ha3A1 LEU 237 HD13 -0.08 -0.00 -0.19 -0.04 0.93 0.61 3ha3A1 LEU 237 HD23 -0.08 0.03 -0.09 -0.04 0.89 0.72 3ha3A1 ARG 238 H 0.21 0.10 0.03 -0.55 8.46 8.24 3ha3A1 ARG 238 HA 0.37 -0.02 0.35 -0.75 4.34 4.29 3ha3A1 ARG 238 HB2 0.27 -0.06 0.18 -0.04 1.90 2.25 3ha3A1 ARG 238 HB3 0.17 0.06 0.11 -0.04 1.80 2.10 3ha3A1 ARG 238 HG2 0.18 -0.02 -0.36 -0.04 1.67 1.43 3ha3A1 ARG 238 HG3 0.41 0.00 0.01 -0.04 1.67 2.05 3ha3A1 ARG 238 HD2 0.12 -0.06 0.04 -0.04 3.22 3.28 3ha3A1 ARG 238 HD3 0.11 0.10 0.04 -0.04 3.22 3.42 3ha3A1 PRO 239 HA -0.01 0.10 0.55 -0.51 4.44 4.57 3ha3A1 PRO 239 HB2 -0.24 0.05 -0.03 -0.04 2.28 2.02 3ha3A1 PRO 239 HB3 -0.07 0.07 0.11 -0.04 2.02 2.08 3ha3A1 PRO 239 HG2 -0.10 0.08 0.00 -0.04 2.03 1.97 3ha3A1 PRO 239 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 3ha3A1 PRO 239 HD2 0.14 0.08 -0.24 -0.04 3.68 3.62 3ha3A1 PRO 239 HD3 0.09 0.12 0.04 -0.04 3.65 3.86 3ha3A1 HIS 240 H 0.13 0.38 -0.22 -0.55 8.41 8.16 3ha3A1 HIS 240 HA 0.10 0.04 0.55 -0.75 4.63 4.57 3ha3A1 HIS 240 HB2 0.08 0.17 0.15 -0.04 3.26 3.61 3ha3A1 HIS 240 HB3 0.13 0.19 0.11 -0.04 3.20 3.59 3ha3A1 HIS 240 HD2 0.15 0.01 0.03 -0.04 6.97 7.12 3ha3A1 HIS 240 HE1 -0.23 0.23 -0.27 -0.04 7.75 7.44 3ha3A1 TYR 241 H 0.10 0.38 -0.17 -0.55 8.29 8.06 3ha3A1 TYR 241 HA -0.21 -0.01 0.53 -0.75 4.56 4.11 3ha3A1 TYR 241 HB2 -0.29 0.03 -0.03 -0.04 3.06 2.73 3ha3A1 TYR 241 HB3 -1.10 0.08 -0.12 -0.04 2.98 1.80 3ha3A1 TYR 241 HD2 -0.20 -0.04 -0.00 -0.04 7.15 6.87 3ha3A1 TYR 241 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.70 3ha3A1 ILE 242 H -0.05 0.47 -0.12 -0.55 8.25 8.00 3ha3A1 ILE 242 HA -0.11 0.03 0.54 -0.75 4.18 3.90 3ha3A1 ILE 242 HB -0.05 0.14 0.22 -0.04 1.89 2.15 3ha3A1 ILE 242 HG12 0.04 0.05 0.04 -0.04 1.49 1.58 3ha3A1 ILE 242 HG13 0.03 0.02 0.03 -0.04 1.21 1.25 3ha3A1 ILE 242 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.78 3ha3A1 ILE 242 HD13 0.05 0.01 -0.18 -0.04 0.88 0.72 3ha3A1 LYS 243 H -0.12 0.51 -0.08 -0.55 8.42 8.17 3ha3A1 LYS 243 HA -0.20 0.02 0.33 -0.75 4.32 3.72 3ha3A1 LYS 243 HB2 -0.30 0.09 0.13 -0.04 1.87 1.75 3ha3A1 LYS 243 HB3 -0.87 -0.03 -0.00 -0.04 1.79 0.84 3ha3A1 LYS 243 HG2 -0.32 -0.03 0.06 -0.04 1.46 1.13 3ha3A1 LYS 243 HG3 -0.24 0.13 0.12 -0.04 1.46 1.43 3ha3A1 LYS 243 HD2 -0.34 -0.04 0.04 -0.04 1.69 1.30 3ha3A1 LYS 243 HD3 -0.80 0.03 0.04 -0.04 1.68 0.92 3ha3A1 LYS 243 HE2 -0.22 -0.03 0.03 -0.04 2.99 2.74 3ha3A1 LYS 243 HE3 -0.21 -0.01 0.01 -0.04 2.99 2.73 3ha3A1 THR 244 H -0.05 0.42 -0.31 -0.55 8.28 7.79 3ha3A1 THR 244 HA -0.14 -0.01 0.44 -0.75 4.39 3.93 3ha3A1 THR 244 HB -0.23 0.09 0.15 -0.04 4.32 4.29 3ha3A1 THR 244 HG23 -1.31 -0.01 -0.12 -0.04 1.22 -0.27 3ha3A1 LEU 245 H -0.13 0.74 -0.09 -0.55 8.37 8.34 3ha3A1 LEU 245 HA 0.07 -0.01 0.48 -0.75 4.35 4.13 3ha3A1 LEU 245 HB2 -0.10 0.16 0.18 -0.04 1.64 1.83 3ha3A1 LEU 245 HB3 -0.01 0.08 0.09 -0.04 1.64 1.76 3ha3A1 LEU 245 HG -0.10 -0.07 -0.01 -0.04 1.64 1.42 3ha3A1 LEU 245 HD13 -0.51 -0.01 -0.26 -0.04 0.93 0.10 3ha3A1 LEU 245 HD23 0.09 0.00 -0.01 -0.04 0.89 0.93 3ha3A1 ARG 246 H -0.07 0.48 -0.22 -0.55 8.46 8.10 3ha3A1 ARG 246 HA 0.01 0.02 0.44 -0.75 4.34 4.05 3ha3A1 ARG 246 HB2 -0.06 0.08 0.08 -0.04 1.90 1.97 3ha3A1 ARG 246 HB3 -0.08 0.12 0.16 -0.04 1.80 1.96 3ha3A1 ARG 246 HG2 -0.05 -0.00 -0.00 -0.04 1.67 1.57 3ha3A1 ARG 246 HG3 -0.04 -0.00 -0.07 -0.04 1.67 1.52 3ha3A1 ARG 246 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 3ha3A1 ARG 246 HD3 0.01 -0.07 0.11 -0.04 3.22 3.23 3ha3A1 ILE 247 H -0.03 0.44 -0.12 -0.55 8.25 7.99 3ha3A1 ILE 247 HA 0.09 0.01 0.39 -0.75 4.18 3.91 3ha3A1 ILE 247 HB 0.05 0.08 0.20 -0.04 1.89 2.17 3ha3A1 ILE 247 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 3ha3A1 ILE 247 HG13 -0.06 0.11 0.14 -0.04 1.21 1.35 3ha3A1 ILE 247 HG23 0.18 -0.02 -0.02 -0.04 0.93 1.03 3ha3A1 ILE 247 HD13 -0.01 -0.04 -0.00 -0.04 0.88 0.79 3ha3A1 TRP 248 H 0.16 0.70 0.01 -0.55 7.97 8.29 3ha3A1 TRP 248 HA 0.27 0.18 0.49 -0.75 4.62 4.80 3ha3A1 TRP 248 HB2 0.16 0.01 0.15 -0.04 3.23 3.51 3ha3A1 TRP 248 HB3 0.12 -0.05 -0.05 -0.04 3.23 3.20 3ha3A1 TRP 248 HD1 0.29 0.13 -0.04 -0.04 7.22 7.56 3ha3A1 TRP 248 HE1 0.21 -0.15 0.03 -0.04 10.20 10.25 3ha3A1 TRP 248 HE3 0.37 0.01 -0.10 -0.04 7.59 7.84 3ha3A1 TRP 248 HZ2 0.29 0.07 -0.02 -0.04 7.44 7.74 3ha3A1 TRP 248 HZ3 0.62 -0.01 -0.17 -0.04 7.13 7.53 3ha3A1 TRP 248 HH2 0.47 -0.12 -0.35 -0.04 7.19 7.15 3ha3A1 GLY 249 H 0.23 0.69 -0.16 -0.55 8.43 8.64 3ha3A1 GLY 249 HA2 0.06 -0.05 0.42 -0.51 4.01 3.93 3ha3A1 GLY 249 HA3 0.08 0.07 0.30 -0.51 4.01 3.95 3ha3A1 ASP 250 H 0.10 0.77 0.01 -0.55 8.40 8.74 3ha3A1 ASP 250 HA 0.07 -0.04 0.42 -0.75 4.63 4.33 3ha3A1 ASP 250 HB2 0.08 0.06 0.17 -0.04 2.71 2.97 3ha3A1 ASP 250 HB3 0.06 -0.06 0.06 -0.04 2.70 2.71 3ha3A1 THR 251 H 0.17 0.67 -0.14 -0.55 8.28 8.43 3ha3A1 THR 251 HA 0.10 -0.05 0.40 -0.75 4.39 4.09 3ha3A1 THR 251 HB 0.25 0.14 0.21 -0.04 4.32 4.88 3ha3A1 THR 251 HG23 0.10 0.04 -0.22 -0.04 1.22 1.10 3ha3A1 LEU 252 H 0.14 0.57 0.07 -0.55 8.37 8.60 3ha3A1 LEU 252 HA 0.06 0.23 0.52 -0.75 4.35 4.41 3ha3A1 LEU 252 HB2 -0.03 0.02 0.11 -0.04 1.64 1.69 3ha3A1 LEU 252 HB3 -0.02 0.02 0.12 -0.04 1.64 1.72 3ha3A1 LEU 252 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 3ha3A1 LEU 252 HD13 -0.21 -0.00 -0.07 -0.04 0.93 0.61 3ha3A1 LEU 252 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 3ha3A1 GLN 253 H 0.10 0.59 -0.16 -0.55 8.47 8.46 3ha3A1 GLN 253 HA 0.29 -0.06 0.38 -0.75 4.36 4.21 3ha3A1 GLN 253 HB2 0.10 0.00 0.12 -0.04 2.15 2.34 3ha3A1 GLN 253 HB3 0.09 0.20 0.25 -0.04 2.02 2.52 3ha3A1 GLN 253 HG2 0.07 -0.00 -0.01 -0.04 2.40 2.42 3ha3A1 GLN 253 HG3 0.10 -0.06 -0.09 -0.04 2.39 2.31 3ha3A1 GLN 253 HE21 0.09 -0.02 0.00 -0.04 6.97 6.99 3ha3A1 GLN 253 HE22 0.14 -0.03 0.02 -0.04 7.69 7.78 3ha3A1 SER 254 H 0.09 0.67 0.05 -0.55 8.46 8.73 3ha3A1 SER 254 HA 0.05 -0.04 0.48 -0.75 4.49 4.22 3ha3A1 SER 254 HB2 0.04 -0.10 0.14 -0.04 3.95 3.99 3ha3A1 SER 254 HB3 0.05 -0.00 0.16 -0.04 3.93 4.10 3ha3A1 ASN 255 H 0.09 0.47 -0.56 -0.55 8.53 7.98 3ha3A1 ASN 255 HA 0.02 0.07 0.96 -0.75 4.76 5.05 3ha3A1 ASN 255 HB2 0.03 0.24 0.21 -0.04 2.88 3.31 3ha3A1 ASN 255 HB3 -0.00 -0.23 0.23 -0.04 2.79 2.75 3ha3A1 ASN 255 HD21 0.02 -0.14 -0.04 -0.04 7.03 6.83 3ha3A1 ASN 255 HD22 0.02 0.44 0.01 -0.04 7.74 8.17 3ha3A1 LYS 256 H 0.05 0.55 -0.20 -0.55 8.42 8.26 3ha3A1 LYS 256 HA -0.13 0.04 0.34 -0.75 4.32 3.82 3ha3A1 LYS 256 HB2 -0.02 0.27 0.25 -0.04 1.87 2.32 3ha3A1 LYS 256 HB3 -0.11 -0.10 0.16 -0.04 1.79 1.69 3ha3A1 LYS 256 HG2 -0.46 -0.07 -0.13 -0.04 1.46 0.76 3ha3A1 LYS 256 HG3 -1.53 -0.03 0.04 -0.04 1.46 -0.10 3ha3A1 LYS 256 HD2 -0.03 0.03 0.04 -0.04 1.69 1.69 3ha3A1 LYS 256 HD3 -0.10 -0.00 0.02 -0.04 1.68 1.55 3ha3A1 LYS 256 HE2 -0.13 -0.02 -0.01 -0.04 2.99 2.78 3ha3A1 LYS 256 HE3 -0.24 -0.03 -0.01 -0.04 2.99 2.67 3ha3A1 ASP 257 H -0.06 0.15 -0.15 -0.55 8.40 7.80 3ha3A1 ASP 257 HA -0.09 0.03 0.30 -0.75 4.63 4.11 3ha3A1 ASP 257 HB2 -0.03 0.03 0.10 -0.04 2.71 2.76 3ha3A1 ASP 257 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.63 3ha3A1 LYS 258 H -0.01 0.14 -0.04 -0.55 8.42 7.95 3ha3A1 LYS 258 HA -0.00 0.02 0.54 -0.75 4.32 4.12 3ha3A1 ALA 259 H 0.02 0.66 -0.19 -0.55 8.40 8.35 3ha3A1 ALA 259 HA 0.13 -0.02 0.33 -0.75 4.34 4.02 3ha3A1 ALA 259 HB3 0.27 0.07 0.07 -0.04 1.41 1.78 3ha3A1 ILE 260 H 0.00 0.50 -0.10 -0.55 8.25 8.11 3ha3A1 ILE 260 HA 0.07 -0.01 0.18 -0.75 4.18 3.67 3ha3A1 ILE 260 HB -0.06 0.12 0.11 -0.04 1.89 2.02 3ha3A1 ILE 260 HG12 -0.01 -0.15 -0.13 -0.04 1.49 1.16 3ha3A1 ILE 260 HG13 -0.16 0.10 0.01 -0.04 1.21 1.13 3ha3A1 ILE 260 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.62 3ha3A1 ILE 260 HD13 -0.23 -0.02 -0.05 -0.04 0.88 0.55 3ha3A1 GLU 261 H 0.01 0.56 -0.13 -0.55 8.60 8.50 3ha3A1 GLU 261 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 3ha3A1 GLU 261 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 3ha3A1 GLU 261 HB3 0.01 0.15 0.21 -0.04 1.99 2.32 3ha3A1 GLU 261 HG2 0.01 0.03 -0.28 -0.04 2.34 2.05 3ha3A1 GLU 261 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 3ha3A1 VAL 262 H 0.05 0.48 -0.23 -0.55 8.24 7.99 3ha3A1 VAL 262 HA 0.02 0.03 0.52 -0.75 4.13 3.95 3ha3A1 VAL 262 HB 0.12 0.06 -0.02 -0.04 2.12 2.24 3ha3A1 VAL 262 HG13 0.04 -0.06 -0.06 -0.04 0.97 0.85 3ha3A1 VAL 262 HG23 0.02 0.11 -0.05 -0.04 0.95 0.99 3ha3A1 THR 263 H 0.06 0.34 -0.31 -0.55 8.28 7.82 3ha3A1 THR 263 HA -0.04 0.17 0.94 -0.75 4.39 4.70 3ha3A1 THR 263 HB -0.19 -0.10 0.18 -0.04 4.32 4.17 3ha3A1 THR 263 HG23 -0.23 -0.02 -0.11 -0.04 1.22 0.82 3ha3A1 SER 264 H -0.03 0.17 0.28 -0.55 8.46 8.33 3ha3A1 SER 264 HA 0.01 0.30 0.68 -0.75 4.49 4.72 3ha3A1 SER 264 HB2 0.02 -0.37 0.10 -0.04 3.95 3.65 3ha3A1 SER 264 HB3 0.00 0.13 0.21 -0.04 3.93 4.23 3ha3A1 GLU 265 H 0.03 0.24 0.18 -0.55 8.60 8.50 3ha3A1 GLU 265 HA 0.09 0.13 0.64 -0.75 4.29 4.40 3ha3A1 GLU 265 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 3ha3A1 GLU 265 HB3 0.04 0.00 0.07 -0.04 1.99 2.07 3ha3A1 GLU 265 HG2 0.09 -0.02 -0.03 -0.04 2.34 2.34 3ha3A1 GLU 265 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 3ha3A1 GLU 266 H 0.05 0.09 -0.07 -0.55 8.60 8.12 3ha3A1 GLU 266 HA 0.08 0.11 0.45 -0.75 4.29 4.18 3ha3A1 GLU 266 HB2 0.05 0.05 0.10 -0.04 2.09 2.26 3ha3A1 GLU 266 HB3 0.03 -0.07 0.13 -0.04 1.99 2.04 3ha3A1 GLU 266 HG2 0.07 0.05 -0.28 -0.04 2.34 2.14 3ha3A1 GLU 266 HG3 0.09 0.01 -0.05 -0.04 2.34 2.35 3ha3A1 VAL 267 H 0.01 0.09 -0.09 -0.55 8.24 7.70 3ha3A1 VAL 267 HA 0.03 0.10 0.37 -0.75 4.13 3.87 3ha3A1 VAL 267 HB -0.17 -0.10 0.15 -0.04 2.12 1.96 3ha3A1 VAL 267 HG13 -0.78 0.03 -0.09 -0.04 0.97 0.09 3ha3A1 VAL 267 HG23 -0.13 0.03 0.06 -0.04 0.95 0.86 3ha3A1 TYR 268 H 0.19 0.39 -0.31 -0.55 8.29 8.01 3ha3A1 TYR 268 HA 0.36 0.04 0.40 -0.75 4.56 4.60 3ha3A1 TYR 268 HB2 0.19 0.04 0.02 -0.04 3.06 3.27 3ha3A1 TYR 268 HB3 0.10 0.03 0.17 -0.04 2.98 3.24 3ha3A1 TYR 268 HD2 0.12 0.03 -0.09 -0.04 7.15 7.17 3ha3A1 TYR 268 HE2 0.06 0.13 -0.14 -0.04 6.85 6.86 3ha3A1 ASN 269 H 0.24 0.62 -0.04 -0.55 8.53 8.80 3ha3A1 ASN 269 HA 0.01 -0.01 0.42 -0.75 4.76 4.43 3ha3A1 ASN 269 HB2 0.12 0.11 0.18 -0.04 2.88 3.25 3ha3A1 ASN 269 HB3 0.07 -0.05 0.04 -0.04 2.79 2.81 3ha3A1 ASN 269 HD21 0.12 -0.05 0.00 -0.04 7.03 7.06 3ha3A1 ASN 269 HD22 0.11 -0.02 -0.02 -0.04 7.74 7.77 3ha3A1 ARG 270 H 0.11 0.67 -0.14 -0.55 8.46 8.55 3ha3A1 ARG 270 HA 0.11 -0.01 0.44 -0.75 4.34 4.13 3ha3A1 ARG 270 HB2 0.12 -0.03 0.01 -0.04 1.90 1.95 3ha3A1 ARG 270 HB3 0.13 0.18 0.14 -0.04 1.80 2.21 3ha3A1 ARG 270 HG2 -0.35 0.01 -0.25 -0.04 1.67 1.04 3ha3A1 ARG 270 HG3 0.04 -0.09 -0.06 -0.04 1.67 1.53 3ha3A1 ARG 270 HD2 0.13 -0.01 -0.02 -0.04 3.22 3.28 3ha3A1 ARG 270 HD3 -0.05 0.19 -0.05 -0.04 3.22 3.27 3ha3A1 TYR 271 H 0.23 0.48 -0.20 -0.55 8.29 8.25 3ha3A1 TYR 271 HA 0.15 0.03 0.62 -0.75 4.56 4.60 3ha3A1 TYR 271 HB2 0.20 0.14 0.13 -0.04 3.06 3.50 3ha3A1 TYR 271 HB3 -0.02 -0.04 -0.00 -0.04 2.98 2.87 3ha3A1 TYR 271 HD2 -0.02 0.11 0.02 -0.04 7.15 7.22 3ha3A1 TYR 271 HE2 0.07 0.02 -0.00 -0.04 6.85 6.90 3ha3A1 MET 272 H -0.10 0.65 0.05 -0.55 8.47 8.52 3ha3A1 MET 272 HA -0.05 0.01 0.54 -0.75 4.52 4.26 3ha3A1 MET 272 HB2 -0.15 0.07 0.15 -0.04 2.15 2.17 3ha3A1 MET 272 HB3 -0.06 -0.05 0.03 -0.04 2.03 1.91 3ha3A1 MET 272 HG2 -0.92 0.15 0.03 -0.04 2.63 1.86 3ha3A1 MET 272 HG3 -0.41 -0.03 -0.01 -0.04 2.56 2.07 3ha3A1 MET 272 HE3 0.02 -0.01 0.04 -0.04 2.10 2.11 3ha3A1 LYS 273 H 0.04 0.54 -0.32 -0.55 8.42 8.14 3ha3A1 LYS 273 HA 0.05 0.01 0.48 -0.75 4.32 4.09 3ha3A1 LYS 273 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 3ha3A1 LYS 273 HB3 0.00 0.18 0.14 -0.04 1.79 2.06 3ha3A1 LYS 273 HG2 -0.21 -0.00 -0.26 -0.04 1.46 0.95 3ha3A1 LYS 273 HG3 -0.07 -0.06 -0.00 -0.04 1.46 1.29 3ha3A1 LYS 273 HD2 -0.24 -0.02 -0.03 -0.04 1.69 1.36 3ha3A1 LYS 273 HD3 -0.58 0.05 -0.02 -0.04 1.68 1.08 3ha3A1 LYS 273 HE2 -1.37 -0.01 -0.05 -0.04 2.99 1.52 3ha3A1 LYS 273 HE3 -0.33 -0.02 -0.03 -0.04 2.99 2.56 3ha3A1 TYR 274 H 0.28 0.46 -0.16 -0.55 8.29 8.32 3ha3A1 TYR 274 HA 0.45 -0.01 0.48 -0.75 4.56 4.73 3ha3A1 TYR 274 HB2 -0.14 0.08 0.15 -0.04 3.06 3.11 3ha3A1 TYR 274 HB3 -0.07 0.11 0.24 -0.04 2.98 3.22 3ha3A1 TYR 274 HD2 0.02 0.01 -0.01 -0.04 7.15 7.14 3ha3A1 TYR 274 HE2 0.26 -0.02 -0.06 -0.04 6.85 6.99 3ha3A1 LEU 275 H 0.15 0.70 -0.07 -0.55 8.37 8.60 3ha3A1 LEU 275 HA -0.07 -0.03 0.23 -0.75 4.35 3.73 3ha3A1 LEU 275 HB2 0.05 0.04 0.16 -0.04 1.64 1.85 3ha3A1 LEU 275 HB3 0.11 0.01 0.03 -0.04 1.64 1.76 3ha3A1 LEU 275 HG 0.15 0.12 0.06 -0.04 1.64 1.93 3ha3A1 LEU 275 HD13 -0.37 -0.01 -0.26 -0.04 0.93 0.25 3ha3A1 LEU 275 HD23 0.37 -0.03 -0.05 -0.04 0.89 1.14 3ha3A1 ARG 276 H 0.04 0.58 0.01 -0.55 8.46 8.53 3ha3A1 ARG 276 HA 0.01 0.01 0.52 -0.75 4.34 4.12 3ha3A1 ARG 276 HB2 0.00 0.09 0.12 -0.04 1.90 2.07 3ha3A1 ARG 276 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.70 3ha3A1 ARG 276 HG2 0.01 0.15 0.16 -0.04 1.67 1.95 3ha3A1 ARG 276 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 3ha3A1 ARG 276 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 3ha3A1 ARG 276 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 3ha3A1 GLY 277 H 0.10 0.64 -0.21 -0.55 8.43 8.42 3ha3A1 GLY 277 HA2 -0.24 -0.04 0.43 -0.51 4.01 3.65 3ha3A1 GLY 277 HA3 -0.07 0.15 0.35 -0.51 4.01 3.93 3ha3A1 CYS 278 H 0.17 0.78 0.03 -0.55 8.50 8.94 3ha3A1 CYS 278 HA 0.26 -0.04 0.43 -0.75 4.58 4.47 3ha3A1 CYS 278 HB2 -0.13 0.14 0.10 -0.04 2.97 3.04 3ha3A1 CYS 278 HB3 0.14 -0.10 -0.04 -0.04 2.97 2.93 3ha3A1 GLU 279 H 0.02 0.56 -0.26 -0.55 8.60 8.37 3ha3A1 GLU 279 HA 0.01 -0.04 0.33 -0.75 4.29 3.83 3ha3A1 GLU 279 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 3ha3A1 GLU 279 HB3 0.00 0.12 0.16 -0.04 1.99 2.23 3ha3A1 GLU 279 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 3ha3A1 GLU 279 HG3 -0.04 -0.01 0.09 -0.04 2.34 2.35 3ha3A1 HIS 280 H 0.03 0.63 -0.11 -0.55 8.41 8.42 3ha3A1 HIS 280 HA -0.13 -0.01 0.49 -0.75 4.63 4.22 3ha3A1 HIS 280 HB2 -0.22 0.02 0.14 -0.04 3.26 3.16 3ha3A1 HIS 280 HB3 -0.43 0.19 0.25 -0.04 3.20 3.17 3ha3A1 HIS 280 HD2 -1.90 0.00 -0.13 -0.04 6.97 4.90 3ha3A1 HIS 280 HE1 -0.17 -0.01 -0.02 -0.04 7.75 7.51 3ha3A1 TYR 281 H -0.03 0.70 -0.00 -0.55 8.29 8.41 3ha3A1 TYR 281 HA -0.16 0.05 0.41 -0.75 4.56 4.10 3ha3A1 TYR 281 HB2 -0.13 0.07 0.06 -0.04 3.06 3.02 3ha3A1 TYR 281 HB3 -0.09 -0.09 -0.03 -0.04 2.98 2.73 3ha3A1 TYR 281 HD2 -0.47 0.07 -0.07 -0.04 7.15 6.64 3ha3A1 TYR 281 HE2 -0.38 -0.01 -0.05 -0.04 6.85 6.37 3ha3A1 PHE 282 H 0.28 0.78 -0.16 -0.55 8.34 8.69 3ha3A1 PHE 282 HA 0.05 0.01 0.60 -0.75 4.62 4.52 3ha3A1 PHE 282 HB2 -0.02 0.20 0.14 -0.04 3.15 3.43 3ha3A1 PHE 282 HB3 0.02 -0.04 -0.05 -0.04 3.06 2.94 3ha3A1 PHE 282 HD2 0.01 0.20 -0.06 -0.04 7.28 7.40 3ha3A1 PHE 282 HE2 -0.03 -0.10 -0.26 -0.04 7.38 6.95 3ha3A1 PHE 282 HZ -0.08 -0.03 -0.07 -0.04 7.32 7.10 3ha3A1 THR 283 H 0.05 0.60 -0.07 -0.55 8.28 8.32 3ha3A1 THR 283 HA 0.01 -0.02 0.48 -0.75 4.39 4.10 3ha3A1 THR 283 HB -0.15 0.16 0.26 -0.04 4.32 4.55 3ha3A1 THR 283 HG23 -0.07 -0.03 -0.02 -0.04 1.22 1.06 3ha3A1 ASP 284 H -0.17 0.49 -0.15 -0.55 8.40 8.02 3ha3A1 ASP 284 HA -0.10 0.10 0.55 -0.75 4.63 4.43 3ha3A1 ASP 284 HB2 -0.30 0.11 0.13 -0.04 2.71 2.60 3ha3A1 ASP 284 HB3 -0.06 -0.04 0.07 -0.04 2.70 2.63 3ha3A1 GLU 285 H 0.01 0.43 -0.74 -0.55 8.60 7.75 3ha3A1 GLU 285 HA 0.06 0.08 0.36 -0.75 4.29 4.04 3ha3A1 GLU 285 HB2 -0.02 0.12 -0.07 -0.04 2.09 2.07 3ha3A1 GLU 285 HB3 -0.00 -0.10 0.19 -0.04 1.99 2.03 3ha3A1 GLU 285 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 3ha3A1 GLU 285 HG3 -0.00 0.12 -0.12 -0.04 2.34 2.30 3ha3A1 MET 286 H 0.04 0.68 -0.10 -0.55 8.47 8.54 3ha3A1 MET 286 HA 0.09 0.18 0.95 -0.75 4.52 4.98 3ha3A1 MET 286 HB2 0.21 -0.02 0.07 -0.04 2.15 2.37 3ha3A1 MET 286 HB3 0.07 -0.11 0.07 -0.04 2.03 2.01 3ha3A1 MET 286 HG2 0.09 0.11 -0.10 -0.04 2.63 2.69 3ha3A1 MET 286 HG3 0.17 -0.07 -0.02 -0.04 2.56 2.60 3ha3A1 MET 286 HE3 0.02 -0.03 -0.04 -0.04 2.10 2.00 3ha3A1 LEU 287 H -0.12 0.26 -0.02 -0.55 8.37 7.95 3ha3A1 LEU 287 HA -0.24 0.19 0.79 -0.75 4.35 4.35 3ha3A1 LEU 287 HB2 -1.39 -0.05 -0.07 -0.04 1.64 0.08 3ha3A1 LEU 287 HB3 -0.80 0.04 0.15 -0.04 1.64 0.99 3ha3A1 LEU 287 HG -0.10 -0.08 -0.36 -0.04 1.64 1.06 3ha3A1 LEU 287 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 3ha3A1 LEU 287 HD23 -0.07 0.03 0.00 -0.04 0.89 0.82 3ha3A1 ASP 288 H -0.32 0.61 0.32 -0.55 8.40 8.46 3ha3A1 ASP 288 HA 0.08 0.12 0.50 -0.75 4.63 4.56 3ha3A1 ASP 288 HB2 -0.01 0.12 -0.20 -0.04 2.71 2.57 3ha3A1 ASP 288 HB3 -0.14 -0.05 -0.08 -0.04 2.70 2.40 3ha3A1 CYS 289 H 0.21 0.18 0.16 -0.55 8.50 8.51 3ha3A1 CYS 289 HA 0.18 0.25 0.72 -0.75 4.58 4.98 3ha3A1 CYS 289 HB2 0.63 0.07 -0.07 -0.04 2.97 3.57 3ha3A1 CYS 289 HB3 0.37 -0.13 -0.04 -0.04 2.97 3.14 3ha3A1 SER 290 H 0.04 0.61 0.24 -0.55 8.46 8.81 3ha3A1 SER 290 HA 0.01 0.37 1.03 -0.75 4.49 5.15 3ha3A1 SER 290 HB2 -0.05 0.00 0.04 -0.04 3.95 3.90 3ha3A1 SER 290 HB3 -0.05 0.08 -0.12 -0.04 3.93 3.80 3ha3A1 LEU 291 H -0.04 0.75 0.28 -0.55 8.37 8.82 3ha3A1 LEU 291 HA -0.07 0.12 0.97 -0.75 4.35 4.62 3ha3A1 LEU 291 HB2 -0.08 -0.05 0.03 -0.04 1.64 1.49 3ha3A1 LEU 291 HB3 -0.09 -0.01 0.20 -0.04 1.64 1.71 3ha3A1 LEU 291 HG -0.09 -0.09 -0.05 -0.04 1.64 1.38 3ha3A1 LEU 291 HD13 -0.17 0.01 -0.14 -0.04 0.93 0.59 3ha3A1 LEU 291 HD23 -0.09 0.04 -0.21 -0.04 0.89 0.59 3ha3A1 VAL 292 H -0.08 0.71 0.22 -0.55 8.24 8.54 3ha3A1 VAL 292 HA -0.19 0.12 0.91 -0.75 4.13 4.21 3ha3A1 VAL 292 HB -0.09 -0.01 0.06 -0.04 2.12 2.04 3ha3A1 VAL 292 HG13 -0.60 0.06 -0.13 -0.04 0.97 0.26 3ha3A1 VAL 292 HG23 -0.12 -0.02 -0.13 -0.04 0.95 0.64 3ha3A1 THR 293 H -0.30 0.22 0.14 -0.55 8.28 7.79 3ha3A1 THR 293 HA -0.13 0.25 1.01 -0.75 4.39 4.76 3ha3A1 THR 293 HB -0.14 -0.02 0.08 -0.04 4.32 4.20 3ha3A1 THR 293 HG23 -0.06 0.03 -0.09 -0.04 1.22 1.06 3ha3A1 TYR 294 H -0.01 0.66 0.35 -0.55 8.29 8.75 3ha3A1 TYR 294 HA -0.10 0.25 0.85 -0.75 4.56 4.81 3ha3A1 TYR 294 HB2 -0.65 -0.06 0.11 -0.04 3.06 2.42 3ha3A1 TYR 294 HB3 -1.53 0.02 -0.09 -0.04 2.98 1.34 3ha3A1 TYR 294 HD2 -0.25 0.10 -0.19 -0.04 7.15 6.77 3ha3A1 TYR 294 HE2 -0.25 -0.00 -0.06 -0.04 6.85 6.49 3ha3A1 LEU 295 H 0.21 0.65 0.30 -0.55 8.37 8.99 3ha3A1 LEU 295 HA 0.16 0.20 1.02 -0.75 4.35 4.97 3ha3A1 LEU 295 HB2 0.09 -0.08 0.11 -0.04 1.64 1.72 3ha3A1 LEU 295 HB3 0.07 0.12 0.04 -0.04 1.64 1.82 3ha3A1 LEU 295 HG 0.01 -0.08 -0.25 -0.04 1.64 1.27 3ha3A1 LEU 295 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3ha3A1 LEU 295 HD23 0.01 0.02 -0.06 -0.04 0.89 0.83 3ha3A1 LYS 296 H 0.15 0.58 0.24 -0.55 8.42 8.83 3ha3A1 LYS 296 HA 0.10 0.11 0.53 -0.75 4.32 4.31 3ha3A1 LYS 296 HB2 -0.07 0.05 0.05 -0.04 1.87 1.86 3ha3A1 LYS 296 HB3 -0.24 -0.00 0.12 -0.04 1.79 1.63 3ha3A1 LYS 296 HG2 -0.75 -0.03 -0.05 -0.04 1.46 0.59 3ha3A1 LYS 296 HG3 0.04 -0.04 -0.13 -0.04 1.46 1.29 3ha3A1 LYS 296 HD2 -0.62 0.05 0.04 -0.04 1.69 1.12 3ha3A1 LYS 296 HD3 -0.28 0.00 -0.02 -0.04 1.68 1.34 3ha3A1 LYS 296 HE2 -0.49 -0.13 0.03 -0.04 2.99 2.36 3ha3A1 LYS 296 HE3 -1.83 -0.09 0.01 -0.04 2.99 1.05 3ha3A1 PRO 297 HA 0.05 0.05 0.38 -0.51 4.44 4.41 3ha3A1 PRO 297 HB2 0.03 -0.02 0.07 -0.04 2.28 2.33 3ha3A1 PRO 297 HB3 0.04 -0.03 0.12 -0.04 2.02 2.12 3ha3A1 PRO 297 HG2 0.14 -0.01 0.13 -0.04 2.03 2.25 3ha3A1 PRO 297 HG3 0.11 0.12 0.17 -0.04 2.03 2.38 3ha3A1 PRO 297 HD2 0.00 0.09 0.24 -0.04 3.68 3.97 3ha3A1 PRO 297 HD3 0.23 0.24 0.26 -0.04 3.65 4.35 3ha3A1 GLY 298 H -0.02 0.22 -0.17 -0.55 8.43 7.92 3ha3A1 GLY 298 HA2 0.00 0.04 0.58 -0.51 4.01 4.12 3ha3A1 GLY 298 HA3 -0.02 -0.09 0.20 -0.51 4.01 3.59 3ha3A1 ALA 299 H 0.01 0.50 -0.25 -0.55 8.40 8.12 3ha3A1 ALA 299 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 3ha3A1 ALA 299 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 3ha3A1 ALA 300 H 0.00 0.12 0.20 -0.55 8.40 8.18 3ha3A1 ALA 300 HA 0.00 0.01 0.56 -0.75 4.34 4.16 3ha3A1 ALA 300 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 3ha3A1 ALA 301 H 0.00 0.07 0.07 -0.55 8.40 7.99 3ha3A1 ALA 301 HA 0.01 0.22 0.30 -0.75 4.34 4.11 3ha3A1 ALA 301 HB3 0.00 0.01 0.06 -0.04 1.41 1.44