============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. HIS 2 0.900 10.165 22.932 35.386 -99.200 -91.000 TRP 7 1.040 -2.834 18.319 39.011 -99.200 -91.000 TRP6 7 1.020 -4.126 16.632 37.971 -99.200 -91.000 PHE 13 1.000 -5.179 18.911 25.520 -99.200 -91.000 TYR 18 0.840 -10.827 13.425 27.101 -99.200 -91.000 TYR 44 0.840 -0.447 14.691 30.511 -99.200 -91.000 HIS 46 0.900 -0.760 15.169 25.530 -99.200 -91.000 HIS 53 0.900 -9.911 18.616 19.245 -99.200 -91.000 TRP 59 1.040 -3.741 25.714 11.480 -99.200 -91.000 TRP6 59 1.020 -4.552 24.320 9.748 -99.200 -91.000 PHE 70 1.000 -9.321 25.785 4.340 -99.200 -91.000 TRP 71 1.040 -10.448 24.790 13.368 -99.200 -91.000 TRP6 71 1.020 -10.888 23.126 14.989 -99.200 -91.000 PHE 93 1.000 14.698 11.450 3.393 -99.200 -91.000 HIS 94 0.900 4.770 9.169 5.816 -99.200 -91.000 HIS 95 0.900 5.270 16.473 7.914 -99.200 -91.000 PHE 112 1.000 9.873 13.670 14.225 -99.200 -91.000 TRP 125 1.040 20.483 21.817 15.104 -99.200 -91.000 TRP6 125 1.020 22.724 22.543 14.950 -99.200 -91.000 HIS 127 0.900 11.806 29.169 9.435 -99.200 -91.000 TYR 132 0.840 15.182 27.121 -3.183 -99.200 -91.000 TYR 135 0.840 25.904 28.911 -0.379 -99.200 -91.000 TRP 159 1.040 25.083 20.358 2.542 -99.200 -91.000 TRP6 159 1.020 24.856 22.642 1.988 -99.200 -91.000 PHE 166 1.000 16.772 30.059 -7.159 -99.200 -91.000 PHE 173 1.000 17.838 14.097 11.879 -99.200 -91.000 TRP 183 1.040 25.769 16.622 6.898 -99.200 -91.000 TRP6 183 1.020 25.836 16.049 4.606 -99.200 -91.000 TYR 184 0.840 20.628 10.966 7.759 -99.200 -91.000 HIS 198 0.900 2.804 37.938 -16.602 -99.200 -91.000 PHE 204 1.000 7.997 37.332 -14.292 -99.200 -91.000 TRP 211 1.040 9.817 29.685 -2.553 -99.200 -91.000 TRP6 211 1.020 11.783 30.908 -2.100 -99.200 -91.000 TYR 212 0.840 10.654 26.255 -0.188 -99.200 -91.000 HIS 228 0.900 6.622 22.782 27.387 -99.200 -91.000 TYR 229 0.840 3.729 16.566 22.057 -99.200 -91.000 PHE 234 1.000 3.496 24.642 11.700 -99.200 -91.000 TRP 237 1.040 -3.250 26.268 0.786 -99.200 -91.000 TRP6 237 1.020 -4.761 24.700 1.707 -99.200 -91.000 TYR 238 0.840 5.315 28.737 0.158 -99.200 -91.000 TYR 254 0.840 16.385 34.103 -3.319 -99.200 -91.000 TYR 270 0.840 11.795 59.831 -13.649 -99.200 -91.000 TRP 275 1.040 10.340 51.857 -10.047 -99.200 -91.000 TRP6 275 1.020 11.664 50.160 -9.061 -99.200 -91.000 TYR 289 0.840 0.509 31.096 -16.112 -99.200 -91.000 TYR 291 0.840 4.174 27.669 -6.246 -99.200 -91.000 HIS 301 0.900 -3.136 39.400 -2.404 -99.200 -91.000 HIS 302 0.900 -7.327 40.236 -3.679 -99.200 -91.000 PHE 308 1.000 -8.457 35.329 10.034 -99.200 -91.000 PHE 311 1.000 -10.468 30.697 12.682 -99.200 -91.000 TRP 326 1.040 -4.889 44.993 11.370 -99.200 -91.000 TRP6 326 1.020 -3.346 46.497 10.406 -99.200 -91.000 TRP 328 1.040 3.827 38.467 12.044 -99.200 -91.000 TRP6 328 1.020 4.875 36.435 11.495 -99.200 -91.000 HIS 339 0.900 -11.977 39.850 6.606 -99.200 -91.000 PHE 341 1.000 -5.658 48.739 6.173 -99.200 -91.000 HIS 342 0.900 -10.787 48.480 5.393 -99.200 -91.000 TYR 345 0.840 -8.175 40.535 13.163 -99.200 -91.000 TYR 354 0.840 1.553 24.566 16.138 -99.200 -91.000 PHE 355 1.000 3.577 29.185 23.050 -99.200 -91.000 TYR 356 0.840 8.505 33.088 16.562 -99.200 -91.000 TYR 361 0.840 20.470 27.782 13.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2amoA1 SER -2 HA -0.08 -0.04 0.22 -0.75 4.49 3.83 2amoA1 SER -2 HB2 -0.02 -0.27 0.07 -0.04 3.95 3.70 2amoA1 SER -2 HB3 -0.03 0.07 0.07 -0.04 3.93 4.00 2amoA1 HIS -1 H 0.04 -0.19 0.23 -0.55 8.41 7.94 2amoA1 HIS -1 HA 0.03 0.16 0.67 -0.75 4.63 4.73 2amoA1 HIS -1 HB2 0.01 -0.02 0.01 -0.04 3.26 3.23 2amoA1 HIS -1 HB3 0.02 0.07 0.02 -0.04 3.20 3.27 2amoA1 HIS -1 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.80 2amoA1 HIS -1 HE1 -0.04 -0.04 0.03 -0.04 7.75 7.65 2amoA1 ALA 0 H 0.10 0.03 0.23 -0.55 8.40 8.21 2amoA1 ALA 0 HA 0.11 0.22 0.51 -0.75 4.34 4.42 2amoA1 ALA 0 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 2amoA1 ALA 1 H 0.08 -0.05 -0.14 -0.55 8.40 7.74 2amoA1 ALA 1 HA 0.15 0.16 0.51 -0.75 4.34 4.41 2amoA1 ALA 1 HB3 0.06 0.02 0.01 -0.04 1.41 1.46 2amoA1 ILE 2 H 0.08 0.04 -0.26 -0.55 8.25 7.56 2amoA1 ILE 2 HA 0.06 0.05 0.28 -0.75 4.18 3.82 2amoA1 ILE 2 HB 0.14 0.10 0.06 -0.04 1.89 2.15 2amoA1 ILE 2 HG12 0.02 -0.15 -0.15 -0.04 1.49 1.17 2amoA1 ILE 2 HG13 0.03 0.16 -0.02 -0.04 1.21 1.34 2amoA1 ILE 2 HG23 0.09 0.01 -0.11 -0.04 0.93 0.88 2amoA1 ILE 2 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2amoA1 LEU 3 H 0.15 0.43 -0.30 -0.55 8.37 8.11 2amoA1 LEU 3 HA 0.16 0.02 0.37 -0.75 4.35 4.14 2amoA1 LEU 3 HB2 0.17 0.12 0.13 -0.04 1.64 2.02 2amoA1 LEU 3 HB3 0.18 0.02 0.12 -0.04 1.64 1.92 2amoA1 LEU 3 HG 0.25 -0.04 -0.23 -0.04 1.64 1.58 2amoA1 LEU 3 HD13 0.33 0.01 -0.03 -0.04 0.93 1.20 2amoA1 LEU 3 HD23 0.20 -0.01 -0.00 -0.04 0.89 1.03 2amoA1 TRP 4 H 0.30 0.38 -0.14 -0.55 7.97 7.97 2amoA1 TRP 4 HA -0.05 -0.02 0.29 -0.75 4.62 4.09 2amoA1 TRP 4 HB2 -0.02 0.03 0.11 -0.04 3.23 3.31 2amoA1 TRP 4 HB3 -0.00 0.10 0.13 -0.04 3.23 3.42 2amoA1 TRP 4 HD1 -0.01 0.00 -0.08 -0.04 7.22 7.10 2amoA1 TRP 4 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 2amoA1 TRP 4 HE3 -0.13 -0.00 -0.04 -0.04 7.59 7.38 2amoA1 TRP 4 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.35 2amoA1 TRP 4 HZ3 -0.13 -0.03 -0.04 -0.04 7.13 6.88 2amoA1 TRP 4 HH2 -0.06 0.07 0.02 -0.04 7.19 7.17 2amoA1 ASN 5 H 0.06 0.43 -0.52 -0.55 8.53 7.95 2amoA1 ASN 5 HA -0.30 0.01 0.40 -0.75 4.76 4.12 2amoA1 ASN 5 HB2 0.00 0.17 0.16 -0.04 2.88 3.18 2amoA1 ASN 5 HB3 -0.05 -0.05 -0.02 -0.04 2.79 2.63 2amoA1 ASN 5 HD21 0.04 -0.06 -0.11 -0.04 7.03 6.86 2amoA1 ASN 5 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.60 2amoA1 GLU 6 H 0.00 0.58 0.05 -0.55 8.60 8.69 2amoA1 GLU 6 HA 0.00 -0.01 0.32 -0.75 4.29 3.84 2amoA1 GLU 6 HB2 0.08 0.24 -0.01 -0.04 2.09 2.35 2amoA1 GLU 6 HB3 0.06 -0.25 -0.25 -0.04 1.99 1.51 2amoA1 GLU 6 HG2 0.04 0.17 0.08 -0.04 2.34 2.58 2amoA1 GLU 6 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.28 2amoA1 ALA 7 H -0.01 0.73 -0.23 -0.55 8.40 8.34 2amoA1 ALA 7 HA 0.17 -0.07 0.37 -0.75 4.34 4.05 2amoA1 ALA 7 HB3 -0.21 0.04 0.01 -0.04 1.41 1.21 2amoA1 LYS 8 H -0.49 0.54 -0.19 -0.55 8.42 7.73 2amoA1 LYS 8 HA -0.36 -0.02 0.42 -0.75 4.32 3.61 2amoA1 ALA 9 H -0.13 0.45 -0.13 -0.55 8.40 8.03 2amoA1 ALA 9 HA -0.06 0.04 0.49 -0.75 4.34 4.05 2amoA1 ALA 9 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 2amoA1 PHE 10 H 0.16 0.66 0.03 -0.55 8.34 8.63 2amoA1 PHE 10 HA 0.04 0.09 0.40 -0.75 4.62 4.39 2amoA1 PHE 10 HB2 0.08 -0.09 0.11 -0.04 3.15 3.20 2amoA1 PHE 10 HB3 0.12 0.09 0.15 -0.04 3.06 3.38 2amoA1 PHE 10 HD2 0.19 0.07 -0.03 -0.04 7.28 7.47 2amoA1 PHE 10 HE2 0.18 -0.01 -0.07 -0.04 7.38 7.44 2amoA1 PHE 10 HZ 0.06 0.25 0.01 -0.04 7.32 7.60 2amoA1 ILE 11 H 0.07 0.64 0.00 -0.55 8.25 8.42 2amoA1 ILE 11 HA -0.17 -0.05 0.43 -0.75 4.18 3.64 2amoA1 ILE 11 HB -0.10 0.16 0.11 -0.04 1.89 2.02 2amoA1 ILE 11 HG12 0.27 0.07 0.13 -0.04 1.49 1.92 2amoA1 ILE 11 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.17 2amoA1 ILE 11 HG23 -0.33 -0.03 -0.08 -0.04 0.93 0.45 2amoA1 ILE 11 HD13 0.33 -0.03 -0.01 -0.04 0.88 1.13 2amoA1 ALA 12 H -0.09 0.39 -0.43 -0.55 8.40 7.72 2amoA1 ALA 12 HA -0.07 -0.02 0.46 -0.75 4.34 3.96 2amoA1 ALA 12 HB3 -0.07 0.05 0.14 -0.04 1.41 1.50 2amoA1 GLU 13 H -0.06 0.55 0.04 -0.55 8.60 8.58 2amoA1 GLU 13 HA -0.02 0.03 0.44 -0.75 4.29 3.99 2amoA1 GLU 13 HB2 -0.02 0.07 0.19 -0.04 2.09 2.29 2amoA1 GLU 13 HB3 -0.00 0.00 0.01 -0.04 1.99 1.96 2amoA1 GLU 13 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 2amoA1 GLU 13 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 2amoA1 CYS 14 H -0.26 0.73 -0.08 -0.55 8.50 8.34 2amoA1 CYS 14 HA -0.01 0.07 0.37 -0.75 4.58 4.26 2amoA1 CYS 14 HB2 -0.93 0.03 0.06 -0.04 2.97 2.08 2amoA1 CYS 14 HB3 -0.42 -0.01 0.12 -0.04 2.97 2.62 2amoA1 TYR 15 H 0.20 0.61 -0.09 -0.55 8.29 8.46 2amoA1 TYR 15 HA -0.08 -0.01 0.41 -0.75 4.56 4.12 2amoA1 TYR 15 HB2 -0.07 0.22 0.13 -0.04 3.06 3.29 2amoA1 TYR 15 HB3 -0.04 0.06 -0.17 -0.04 2.98 2.78 2amoA1 TYR 15 HD2 -0.08 0.15 0.10 -0.04 7.15 7.28 2amoA1 TYR 15 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 2amoA1 ALA 16 H 0.03 0.48 -0.38 -0.55 8.40 7.99 2amoA1 ALA 16 HA 0.02 -0.11 0.30 -0.75 4.34 3.79 2amoA1 ALA 16 HB3 0.00 0.07 0.12 -0.04 1.41 1.56 2amoA1 GLU 17 H -0.01 0.43 -0.23 -0.55 8.60 8.23 2amoA1 GLU 17 HA 0.02 0.08 0.47 -0.75 4.29 4.10 2amoA1 GLU 17 HB2 0.04 0.09 0.15 -0.04 2.09 2.33 2amoA1 GLU 17 HB3 0.12 -0.04 0.01 -0.04 1.99 2.03 2amoA1 GLU 17 HG2 0.08 -0.01 0.03 -0.04 2.34 2.40 2amoA1 GLU 17 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 2amoA1 LEU 18 H -0.14 0.35 -0.16 -0.55 8.37 7.87 2amoA1 LEU 18 HA -0.16 0.11 0.52 -0.75 4.35 4.07 2amoA1 LEU 18 HB2 -0.28 -0.05 0.05 -0.04 1.64 1.32 2amoA1 LEU 18 HB3 -0.21 -0.06 0.05 -0.04 1.64 1.38 2amoA1 LEU 18 HG -0.48 0.19 0.01 -0.04 1.64 1.33 2amoA1 LEU 18 HD13 -0.35 -0.04 -0.13 -0.04 0.93 0.37 2amoA1 LEU 18 HD23 -0.41 0.00 -0.04 -0.04 0.89 0.40 2amoA1 GLY 19 H -0.04 0.34 -0.43 -0.55 8.43 7.76 2amoA1 GLY 19 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 2amoA1 GLY 19 HA3 -0.02 0.10 0.57 -0.51 4.01 4.15 2amoA1 LYS 20 H 0.03 0.61 -0.05 -0.55 8.42 8.45 2amoA1 LYS 20 HA 0.06 0.13 0.74 -0.75 4.32 4.50 2amoA1 LYS 20 HB2 0.05 0.02 0.05 -0.04 1.87 1.96 2amoA1 LYS 20 HB3 0.23 -0.14 0.15 -0.04 1.79 1.99 2amoA1 LYS 20 HG2 0.02 0.03 -0.05 -0.04 1.46 1.42 2amoA1 LYS 20 HG3 -0.05 0.18 -0.55 -0.04 1.46 1.01 2amoA1 LYS 20 HD2 -0.21 0.02 -0.08 -0.04 1.69 1.38 2amoA1 LYS 20 HD3 0.00 -0.10 -0.02 -0.04 1.68 1.52 2amoA1 LYS 20 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2amoA1 LYS 20 HE3 -0.04 0.09 -0.04 -0.04 2.99 2.96 2amoA1 ALA 21 H 0.04 0.26 -0.10 -0.55 8.40 8.05 2amoA1 ALA 21 HA 0.05 0.13 0.39 -0.75 4.34 4.16 2amoA1 ALA 21 HB3 0.02 0.05 0.05 -0.04 1.41 1.48 2amoA1 GLU 22 H 0.03 0.12 -0.18 -0.55 8.60 8.03 2amoA1 GLU 22 HA 0.00 0.15 0.47 -0.75 4.29 4.15 2amoA1 GLU 22 HB2 0.02 0.03 -0.06 -0.04 2.09 2.04 2amoA1 GLU 22 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 2amoA1 GLU 22 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2amoA1 GLU 22 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2amoA1 GLU 23 H 0.06 0.17 -0.29 -0.55 8.60 7.99 2amoA1 GLU 23 HA 0.01 0.04 0.44 -0.75 4.29 4.03 2amoA1 GLU 23 HB2 0.22 0.16 0.03 -0.04 2.09 2.46 2amoA1 GLU 23 HB3 0.10 -0.03 0.11 -0.04 1.99 2.13 2amoA1 GLU 23 HG2 0.06 -0.00 -0.01 -0.04 2.34 2.35 2amoA1 GLU 23 HG3 0.09 -0.09 0.03 -0.04 2.34 2.33 2amoA1 VAL 24 H -0.07 0.30 -0.66 -0.55 8.24 7.26 2amoA1 VAL 24 HA -0.43 0.02 0.27 -0.75 4.13 3.24 2amoA1 VAL 24 HB -0.08 0.11 0.05 -0.04 2.12 2.15 2amoA1 VAL 24 HG13 -0.14 -0.01 -0.10 -0.04 0.97 0.68 2amoA1 VAL 24 HG23 -0.10 0.01 0.07 -0.04 0.95 0.89 2amoA1 ALA 25 H -0.05 0.31 -0.30 -0.55 8.40 7.81 2amoA1 ALA 25 HA -0.02 0.09 0.40 -0.75 4.34 4.05 2amoA1 ALA 25 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2amoA1 ASP 26 H -0.02 0.18 0.01 -0.55 8.40 8.03 2amoA1 ASP 26 HA 0.00 0.04 0.37 -0.75 4.63 4.30 2amoA1 ASP 26 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 2amoA1 ASP 26 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 2amoA1 ARG 27 H -0.06 0.47 -0.21 -0.55 8.46 8.11 2amoA1 ARG 27 HA 0.01 0.00 0.41 -0.75 4.34 4.01 2amoA1 ARG 27 HB2 -0.09 0.02 0.10 -0.04 1.90 1.89 2amoA1 ARG 27 HB3 -0.24 0.11 0.08 -0.04 1.80 1.71 2amoA1 ARG 27 HG2 -0.11 -0.01 -0.03 -0.04 1.67 1.49 2amoA1 ARG 27 HG3 -0.02 -0.00 -0.19 -0.04 1.67 1.42 2amoA1 ARG 27 HD2 0.08 -0.04 0.09 -0.04 3.22 3.32 2amoA1 ARG 27 HD3 0.13 -0.00 0.03 -0.04 3.22 3.33 2amoA1 LEU 28 H -0.04 0.54 -0.20 -0.55 8.37 8.12 2amoA1 LEU 28 HA 0.10 -0.01 0.43 -0.75 4.35 4.12 2amoA1 LEU 28 HB2 0.03 0.26 0.21 -0.04 1.64 2.10 2amoA1 LEU 28 HB3 0.22 -0.07 0.04 -0.04 1.64 1.80 2amoA1 LEU 28 HG -0.11 0.01 0.07 -0.04 1.64 1.56 2amoA1 LEU 28 HD13 -0.10 0.00 0.01 -0.04 0.93 0.81 2amoA1 LEU 28 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 2amoA1 ASP 29 H 0.03 0.36 -0.27 -0.55 8.40 7.98 2amoA1 ASP 29 HA 0.01 0.06 0.54 -0.75 4.63 4.48 2amoA1 ASP 29 HB2 0.01 0.16 0.23 -0.04 2.71 3.07 2amoA1 ASP 29 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.63 2amoA1 SER 30 H 0.02 0.59 0.01 -0.55 8.46 8.53 2amoA1 SER 30 HA 0.00 -0.00 0.42 -0.75 4.49 4.16 2amoA1 SER 30 HB2 0.04 0.16 0.19 -0.04 3.95 4.30 2amoA1 SER 30 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 2amoA1 ILE 31 H 0.05 0.50 -0.15 -0.55 8.25 8.10 2amoA1 ILE 31 HA 0.05 0.01 0.49 -0.75 4.18 3.97 2amoA1 ILE 31 HB 0.12 0.08 0.09 -0.04 1.89 2.14 2amoA1 ILE 31 HG12 0.07 -0.07 0.00 -0.04 1.49 1.45 2amoA1 ILE 31 HG13 0.07 0.11 0.05 -0.04 1.21 1.39 2amoA1 ILE 31 HG23 -0.26 -0.01 -0.15 -0.04 0.93 0.47 2amoA1 ILE 31 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 2amoA1 LYS 32 H -0.04 0.37 -0.41 -0.55 8.42 7.78 2amoA1 LYS 32 HA -0.62 0.00 0.39 -0.75 4.32 3.34 2amoA1 LYS 32 HB2 -0.62 0.08 0.18 -0.04 1.87 1.48 2amoA1 LYS 32 HB3 -0.21 0.25 0.26 -0.04 1.79 2.05 2amoA1 LYS 32 HG2 -0.30 -0.02 0.01 -0.04 1.46 1.10 2amoA1 LYS 32 HG3 -0.33 -0.03 -0.24 -0.04 1.46 0.81 2amoA1 LYS 32 HD2 -1.33 0.02 0.03 -0.04 1.69 0.37 2amoA1 LYS 32 HD3 -0.53 -0.02 -0.01 -0.04 1.68 1.08 2amoA1 LYS 32 HE2 -0.49 -0.03 0.03 -0.04 2.99 2.45 2amoA1 LYS 32 HE3 -1.08 -0.00 0.10 -0.04 2.99 1.96 2amoA1 SER 33 H -0.10 0.45 -0.06 -0.55 8.46 8.21 2amoA1 SER 33 HA -0.09 0.03 0.39 -0.75 4.49 4.07 2amoA1 SER 33 HB2 -0.03 0.10 0.21 -0.04 3.95 4.19 2amoA1 SER 33 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.88 2amoA1 GLU 34 H -0.01 0.52 -0.09 -0.55 8.60 8.47 2amoA1 GLU 34 HA 0.01 -0.05 0.36 -0.75 4.29 3.86 2amoA1 GLU 34 HB2 0.05 0.10 0.21 -0.04 2.09 2.40 2amoA1 GLU 34 HB3 0.08 0.07 0.17 -0.04 1.99 2.27 2amoA1 GLU 34 HG2 0.08 0.32 0.16 -0.04 2.34 2.87 2amoA1 GLU 34 HG3 0.05 -0.06 0.11 -0.04 2.34 2.40 2amoA1 ILE 35 H -0.03 0.57 -0.25 -0.55 8.25 7.99 2amoA1 ILE 35 HA 0.06 -0.08 0.43 -0.75 4.18 3.84 2amoA1 ILE 35 HB -0.11 0.11 0.13 -0.04 1.89 1.98 2amoA1 ILE 35 HG12 0.16 -0.14 -0.18 -0.04 1.49 1.30 2amoA1 ILE 35 HG13 0.04 0.38 0.01 -0.04 1.21 1.59 2amoA1 ILE 35 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2amoA1 ILE 35 HD13 0.23 -0.03 -0.10 -0.04 0.88 0.93 2amoA1 ASP 36 H -0.09 0.52 -0.06 -0.55 8.40 8.22 2amoA1 ASP 36 HA -0.05 0.04 0.60 -0.75 4.63 4.47 2amoA1 ASP 36 HB2 -0.10 0.09 0.18 -0.04 2.71 2.84 2amoA1 ASP 36 HB3 -0.07 -0.06 0.07 -0.04 2.70 2.60 2amoA1 LEU 37 H -0.03 0.65 0.03 -0.55 8.37 8.48 2amoA1 LEU 37 HA -0.02 0.02 0.46 -0.75 4.35 4.07 2amoA1 LEU 37 HB2 -0.02 0.06 -0.02 -0.04 1.64 1.62 2amoA1 LEU 37 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.64 2amoA1 LEU 37 HG -0.01 -0.03 -0.00 -0.04 1.64 1.56 2amoA1 LEU 37 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 2amoA1 LEU 37 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 2amoA1 THR 38 H 0.01 0.64 0.19 -0.55 8.28 8.58 2amoA1 THR 38 HA 0.01 0.14 0.85 -0.75 4.39 4.64 2amoA1 THR 38 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 2amoA1 THR 38 HG23 0.02 -0.04 -0.02 -0.04 1.22 1.14 2amoA1 GLY 39 H 0.02 0.23 0.01 -0.55 8.43 8.14 2amoA1 GLY 39 HA2 0.03 0.19 0.42 -0.51 4.01 4.14 2amoA1 GLY 39 HA3 0.02 0.08 0.78 -0.51 4.01 4.38 2amoA1 SER 40 H 0.06 0.32 0.16 -0.55 8.46 8.46 2amoA1 SER 40 HA 0.15 -0.01 0.32 -0.75 4.49 4.20 2amoA1 SER 40 HB2 0.04 0.30 0.11 -0.04 3.95 4.36 2amoA1 SER 40 HB3 0.03 -0.03 -0.22 -0.04 3.93 3.67 2amoA1 TYR 41 H 0.16 0.19 0.11 -0.55 8.29 8.20 2amoA1 TYR 41 HA 0.01 0.21 0.74 -0.75 4.56 4.76 2amoA1 TYR 41 HB2 0.02 -0.05 0.12 -0.04 3.06 3.11 2amoA1 TYR 41 HB3 0.04 0.06 -0.12 -0.04 2.98 2.92 2amoA1 TYR 41 HD2 0.00 -0.02 -0.11 -0.04 7.15 6.99 2amoA1 TYR 41 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 2amoA1 VAL 42 H 0.11 0.20 0.09 -0.55 8.24 8.09 2amoA1 VAL 42 HA -0.16 0.17 0.89 -0.75 4.13 4.28 2amoA1 VAL 42 HB 0.04 -0.05 0.09 -0.04 2.12 2.16 2amoA1 VAL 42 HG13 0.05 0.03 -0.12 -0.04 0.97 0.90 2amoA1 VAL 42 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 2amoA1 HIS 43 H -0.05 0.16 0.04 -0.55 8.41 8.02 2amoA1 HIS 43 HA 0.17 0.05 0.43 -0.75 4.63 4.52 2amoA1 HIS 43 HB2 0.10 0.04 -0.03 -0.04 3.26 3.34 2amoA1 HIS 43 HB3 0.13 -0.09 -0.01 -0.04 3.20 3.20 2amoA1 HIS 43 HD2 0.38 -0.07 -0.08 -0.04 6.97 7.16 2amoA1 HIS 43 HE1 -0.10 0.26 -0.04 -0.04 7.75 7.83 2amoA1 THR 44 H 0.29 0.03 0.19 -0.55 8.28 8.25 2amoA1 THR 44 HA 0.13 0.28 0.73 -0.75 4.39 4.77 2amoA1 THR 44 HB 0.11 0.03 0.14 -0.04 4.32 4.56 2amoA1 THR 44 HG23 0.17 0.05 0.02 -0.04 1.22 1.43 2amoA1 LYS 45 H 0.07 0.24 0.14 -0.55 8.42 8.32 2amoA1 LYS 45 HA 0.05 0.09 0.29 -0.75 4.32 4.00 2amoA1 LYS 45 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 2amoA1 LYS 45 HB3 0.03 0.09 0.03 -0.04 1.79 1.90 2amoA1 LYS 45 HG2 0.03 0.03 0.07 -0.04 1.46 1.54 2amoA1 LYS 45 HG3 0.04 -0.02 0.08 -0.04 1.46 1.53 2amoA1 LYS 45 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 2amoA1 LYS 45 HD3 0.02 0.05 0.04 -0.04 1.68 1.74 2amoA1 LYS 45 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2amoA1 LYS 45 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 2amoA1 GLU 46 H 0.07 -0.03 -0.49 -0.55 8.60 7.60 2amoA1 GLU 46 HA 0.04 0.20 0.57 -0.75 4.29 4.34 2amoA1 GLU 46 HB2 0.00 0.04 0.03 -0.04 2.09 2.13 2amoA1 GLU 46 HB3 0.01 -0.09 0.05 -0.04 1.99 1.92 2amoA1 GLU 46 HG2 -0.10 -0.00 -0.30 -0.04 2.34 1.90 2amoA1 GLU 46 HG3 -0.05 0.06 -0.00 -0.04 2.34 2.31 2amoA1 GLU 47 H 0.14 -0.00 -0.04 -0.55 8.60 8.15 2amoA1 GLU 47 HA 0.21 0.10 0.35 -0.75 4.29 4.20 2amoA1 GLU 47 HB2 0.38 -0.12 0.19 -0.04 2.09 2.49 2amoA1 GLU 47 HB3 0.65 0.07 0.02 -0.04 1.99 2.69 2amoA1 GLU 47 HG2 0.31 0.09 0.02 -0.04 2.34 2.72 2amoA1 GLU 47 HG3 0.22 -0.09 0.11 -0.04 2.34 2.54 2amoA1 LEU 48 H 0.09 0.48 -0.21 -0.55 8.37 8.18 2amoA1 LEU 48 HA -0.25 0.05 0.32 -0.75 4.35 3.72 2amoA1 LEU 48 HB2 -0.04 -0.05 -0.09 -0.04 1.64 1.42 2amoA1 LEU 48 HB3 -0.00 0.05 -0.09 -0.04 1.64 1.55 2amoA1 LEU 48 HG -0.18 0.04 -0.42 -0.04 1.64 1.05 2amoA1 LEU 48 HD13 -0.61 -0.00 -0.09 -0.04 0.93 0.18 2amoA1 LEU 48 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.64 2amoA1 GLU 49 H 0.04 0.35 -0.25 -0.55 8.60 8.18 2amoA1 GLU 49 HA 0.01 0.02 0.37 -0.75 4.29 3.94 2amoA1 GLU 49 HB2 0.03 0.06 0.19 -0.04 2.09 2.33 2amoA1 GLU 49 HB3 0.07 0.02 0.28 -0.04 1.99 2.32 2amoA1 GLU 49 HG2 0.11 0.01 -0.22 -0.04 2.34 2.20 2amoA1 GLU 49 HG3 0.06 -0.03 -0.01 -0.04 2.34 2.33 2amoA1 HIS 50 H 0.19 0.55 -0.11 -0.55 8.41 8.49 2amoA1 HIS 50 HA 0.15 0.07 0.34 -0.75 4.63 4.42 2amoA1 HIS 50 HB2 0.06 0.05 0.10 -0.04 3.26 3.43 2amoA1 HIS 50 HB3 0.11 0.02 0.02 -0.04 3.20 3.31 2amoA1 HIS 50 HD2 0.13 0.02 -0.01 -0.04 6.97 7.07 2amoA1 HIS 50 HE1 0.14 0.03 -0.04 -0.04 7.75 7.84 2amoA1 GLY 51 H 0.16 0.48 -0.28 -0.55 8.43 8.25 2amoA1 GLY 51 HA2 0.19 -0.02 0.38 -0.51 4.01 4.06 2amoA1 GLY 51 HA3 -0.08 0.02 0.30 -0.51 4.01 3.74 2amoA1 ALA 52 H -0.04 0.65 -0.30 -0.55 8.40 8.16 2amoA1 ALA 52 HA -0.10 -0.01 0.32 -0.75 4.34 3.80 2amoA1 ALA 52 HB3 -0.03 0.04 -0.00 -0.04 1.41 1.38 2amoA1 LYS 53 H 0.07 0.35 -0.25 -0.55 8.42 8.04 2amoA1 LYS 53 HA 0.39 0.07 0.47 -0.75 4.32 4.49 2amoA1 LYS 53 HB2 0.09 0.06 0.11 -0.04 1.87 2.10 2amoA1 LYS 53 HB3 0.53 -0.03 -0.06 -0.04 1.79 2.19 2amoA1 LYS 53 HG2 0.23 -0.00 0.03 -0.04 1.46 1.68 2amoA1 LYS 53 HG3 0.14 0.16 -0.00 -0.04 1.46 1.71 2amoA1 LYS 53 HD2 0.19 -0.08 -0.09 -0.04 1.69 1.67 2amoA1 LYS 53 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 2amoA1 LYS 53 HE2 0.08 0.08 -0.08 -0.04 2.99 3.03 2amoA1 LYS 53 HE3 0.09 -0.08 -0.11 -0.04 2.99 2.85 2amoA1 MET 54 H -0.02 0.55 -0.14 -0.55 8.47 8.31 2amoA1 MET 54 HA -0.23 0.03 0.43 -0.75 4.52 4.00 2amoA1 MET 54 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 2amoA1 MET 54 HB3 -0.04 0.03 -0.04 -0.04 2.03 1.93 2amoA1 MET 54 HG2 -0.17 -0.01 -0.02 -0.04 2.63 2.39 2amoA1 MET 54 HG3 -0.30 0.08 -0.04 -0.04 2.56 2.26 2amoA1 MET 54 HE3 0.40 -0.01 -0.15 -0.04 2.10 2.30 2amoA1 ALA 55 H -0.03 0.50 -0.23 -0.55 8.40 8.09 2amoA1 ALA 55 HA -0.10 0.40 0.13 -0.75 4.34 4.01 2amoA1 ALA 55 HB3 -0.41 -0.02 -0.17 -0.04 1.41 0.77 2amoA1 TRP 56 H 0.29 0.30 -0.55 -0.55 7.97 7.46 2amoA1 TRP 56 HA 0.01 -0.02 0.39 -0.75 4.62 4.24 2amoA1 TRP 56 HB2 0.03 0.09 0.09 -0.04 3.23 3.41 2amoA1 TRP 56 HB3 0.14 0.15 0.17 -0.04 3.23 3.65 2amoA1 TRP 56 HD1 -0.16 -0.02 0.03 -0.04 7.22 7.03 2amoA1 TRP 56 HE1 -0.17 -0.13 -0.21 -0.04 10.20 9.65 2amoA1 TRP 56 HE3 0.07 0.17 0.08 -0.04 7.59 7.87 2amoA1 TRP 56 HZ2 -0.17 -0.06 -0.13 -0.04 7.44 7.04 2amoA1 TRP 56 HZ3 0.02 0.10 -0.14 -0.04 7.13 7.07 2amoA1 TRP 56 HH2 -0.07 -0.01 -0.12 -0.04 7.19 6.95 2amoA1 ARG 57 H 0.06 0.47 -0.07 -0.55 8.46 8.37 2amoA1 ARG 57 HA -0.27 -0.04 0.33 -0.75 4.34 3.61 2amoA1 ARG 57 HB2 -0.83 0.01 0.15 -0.04 1.90 1.19 2amoA1 ARG 57 HB3 -0.45 0.15 0.09 -0.04 1.80 1.55 2amoA1 ARG 57 HG2 -0.25 0.01 -0.02 -0.04 1.67 1.37 2amoA1 ARG 57 HG3 -0.43 -0.04 0.07 -0.04 1.67 1.23 2amoA1 ARG 57 HD2 -0.83 -0.03 -0.02 -0.04 3.22 2.29 2amoA1 ARG 57 HD3 -2.56 -0.02 -0.01 -0.04 3.22 0.58 2amoA1 ASN 58 H -0.03 0.33 -0.64 -0.55 8.53 7.64 2amoA1 ASN 58 HA -0.03 0.10 0.75 -0.75 4.76 4.82 2amoA1 ASN 58 HB2 -0.07 0.20 0.17 -0.04 2.88 3.15 2amoA1 ASN 58 HB3 -0.06 -0.10 0.27 -0.04 2.79 2.85 2amoA1 ASN 58 HD21 -0.06 -0.13 -0.22 -0.04 7.03 6.58 2amoA1 ASN 58 HD22 -0.05 0.27 -0.30 -0.04 7.74 7.62 2amoA1 SER 59 H 0.02 0.62 -0.32 -0.55 8.46 8.22 2amoA1 SER 59 HA -0.07 -0.01 0.72 -0.75 4.49 4.37 2amoA1 SER 59 HB2 0.10 0.09 0.24 -0.04 3.95 4.34 2amoA1 SER 59 HB3 -0.02 -0.19 0.07 -0.04 3.93 3.74 2amoA1 ASN 60 H -0.09 0.33 0.16 -0.55 8.53 8.37 2amoA1 ASN 60 HA -0.02 0.26 0.26 -0.75 4.76 4.50 2amoA1 ASN 60 HB2 -0.14 -0.04 -0.00 -0.04 2.88 2.67 2amoA1 ASN 60 HB3 -0.07 -0.20 -0.29 -0.04 2.79 2.20 2amoA1 ASN 60 HD21 -0.01 0.23 -0.24 -0.04 7.03 6.96 2amoA1 ASN 60 HD22 -0.05 -0.09 -0.28 -0.04 7.74 7.28 2amoA1 ARG 61 H -0.20 0.12 -0.21 -0.55 8.46 7.61 2amoA1 ARG 61 HA -0.11 0.07 0.48 -0.75 4.34 4.02 2amoA1 ARG 61 HB2 -0.40 0.03 -0.01 -0.04 1.90 1.48 2amoA1 ARG 61 HB3 -0.29 0.03 0.11 -0.04 1.80 1.61 2amoA1 ARG 61 HG2 -0.63 -0.04 -0.04 -0.04 1.67 0.93 2amoA1 ARG 61 HG3 -0.48 -0.04 -0.03 -0.04 1.67 1.08 2amoA1 ARG 61 HD2 -0.99 0.03 -0.02 -0.04 3.22 2.20 2amoA1 ARG 61 HD3 -3.01 0.02 -0.01 -0.04 3.22 0.17 2amoA1 CYS 62 H -0.10 0.53 -0.62 -0.55 8.50 7.76 2amoA1 CYS 62 HA -0.02 0.12 0.89 -0.75 4.58 4.81 2amoA1 CYS 62 HB2 0.03 -0.03 -0.11 -0.04 2.97 2.82 2amoA1 CYS 62 HB3 0.00 0.25 0.09 -0.04 2.97 3.28 2amoA1 ILE 63 H -0.12 0.19 0.14 -0.55 8.25 7.91 2amoA1 ILE 63 HA -0.80 0.16 0.40 -0.75 4.18 3.18 2amoA1 ILE 63 HB -0.25 0.16 0.11 -0.04 1.89 1.87 2amoA1 ILE 63 HG12 -0.03 -0.03 -0.05 -0.04 1.49 1.33 2amoA1 ILE 63 HG13 -0.44 0.02 0.09 -0.04 1.21 0.84 2amoA1 ILE 63 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2amoA1 ILE 63 HD13 -0.06 0.03 -0.00 -0.04 0.88 0.80 2amoA1 GLY 64 H -0.04 0.11 -0.34 -0.55 8.43 7.62 2amoA1 GLY 64 HA2 0.02 0.20 0.81 -0.51 4.01 4.53 2amoA1 GLY 64 HA3 0.04 0.03 0.28 -0.51 4.01 3.85 2amoA1 ARG 65 H -0.29 0.32 -0.27 -0.55 8.46 7.67 2amoA1 ARG 65 HA -1.04 0.09 0.23 -0.75 4.34 2.87 2amoA1 ARG 65 HB2 -1.25 0.04 0.05 -0.04 1.90 0.69 2amoA1 ARG 65 HB3 -1.28 0.01 0.09 -0.04 1.80 0.58 2amoA1 ARG 65 HG2 -0.52 0.01 -0.15 -0.04 1.67 0.97 2amoA1 ARG 65 HG3 -0.26 -0.09 -0.04 -0.04 1.67 1.25 2amoA1 ARG 65 HD2 -0.23 0.10 0.05 -0.04 3.22 3.10 2amoA1 ARG 65 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.05 2amoA1 LEU 66 H -0.44 0.08 -0.66 -0.55 8.37 6.80 2amoA1 LEU 66 HA -0.01 0.08 0.32 -0.75 4.35 3.99 2amoA1 LEU 66 HB2 -0.25 0.10 0.00 -0.04 1.64 1.45 2amoA1 LEU 66 HB3 -1.03 -0.03 -0.02 -0.04 1.64 0.52 2amoA1 LEU 66 HG -0.52 0.00 -0.12 -0.04 1.64 0.96 2amoA1 LEU 66 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 2amoA1 LEU 66 HD23 -0.29 0.02 0.01 -0.04 0.89 0.59 2amoA1 PHE 67 H -0.57 0.28 -0.29 -0.55 8.34 7.21 2amoA1 PHE 67 HA -0.20 0.17 0.58 -0.75 4.62 4.41 2amoA1 PHE 67 HB2 -0.03 0.06 0.02 -0.04 3.15 3.16 2amoA1 PHE 67 HB3 0.09 0.03 0.09 -0.04 3.06 3.24 2amoA1 PHE 67 HD2 0.02 0.08 -0.04 -0.04 7.28 7.30 2amoA1 PHE 67 HE2 0.23 -0.02 -0.04 -0.04 7.38 7.51 2amoA1 PHE 67 HZ 0.22 -0.03 -0.04 -0.04 7.32 7.44 2amoA1 TRP 68 H -0.44 0.50 -0.49 -0.55 7.97 6.98 2amoA1 TRP 68 HA -1.39 0.02 0.27 -0.75 4.62 2.76 2amoA1 TRP 68 HB2 -0.25 0.07 0.12 -0.04 3.23 3.13 2amoA1 TRP 68 HB3 -0.82 0.09 0.10 -0.04 3.23 2.56 2amoA1 TRP 68 HD1 -0.08 0.31 0.10 -0.04 7.22 7.51 2amoA1 TRP 68 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 2amoA1 TRP 68 HE3 -0.03 0.05 -0.31 -0.04 7.59 7.26 2amoA1 TRP 68 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 2amoA1 TRP 68 HZ3 -0.14 -0.05 -0.15 -0.04 7.13 6.75 2amoA1 TRP 68 HH2 0.12 0.00 -0.05 -0.04 7.19 7.22 2amoA1 ASN 69 H -1.44 0.15 -0.26 -0.55 8.53 6.43 2amoA1 ASN 69 HA -0.72 0.09 0.35 -0.75 4.76 3.74 2amoA1 ASN 69 HB2 -2.26 -0.00 0.07 -0.04 2.88 0.64 2amoA1 ASN 69 HB3 -0.70 0.02 -0.00 -0.04 2.79 2.07 2amoA1 ASN 69 HD21 -0.17 -0.01 0.04 -0.04 7.03 6.85 2amoA1 ASN 69 HD22 -0.28 -0.00 0.02 -0.04 7.74 7.44 2amoA1 SER 70 H -0.01 0.51 -0.57 -0.55 8.46 7.84 2amoA1 SER 70 HA -0.00 0.19 0.89 -0.75 4.49 4.81 2amoA1 SER 70 HB2 0.08 -0.01 0.16 -0.04 3.95 4.14 2amoA1 SER 70 HB3 0.03 -0.06 -0.06 -0.04 3.93 3.80 2amoA1 LEU 71 H 0.19 0.21 -0.09 -0.55 8.37 8.14 2amoA1 LEU 71 HA 0.14 0.10 0.32 -0.75 4.35 4.16 2amoA1 LEU 71 HB2 0.44 0.11 0.07 -0.04 1.64 2.21 2amoA1 LEU 71 HB3 0.18 -0.05 -0.00 -0.04 1.64 1.72 2amoA1 LEU 71 HG 0.02 -0.06 -0.44 -0.04 1.64 1.12 2amoA1 LEU 71 HD13 -0.27 0.01 -0.30 -0.04 0.93 0.33 2amoA1 LEU 71 HD23 0.08 -0.01 -0.28 -0.04 0.89 0.63 2amoA1 ASN 72 H 0.01 0.49 0.17 -0.55 8.53 8.66 2amoA1 ASN 72 HA 0.01 0.09 0.75 -0.75 4.76 4.86 2amoA1 ASN 72 HB2 0.01 0.09 0.08 -0.04 2.88 3.01 2amoA1 ASN 72 HB3 -0.03 0.08 0.29 -0.04 2.79 3.08 2amoA1 ASN 72 HD21 -0.05 -0.07 -0.11 -0.04 7.03 6.76 2amoA1 ASN 72 HD22 -0.10 0.04 -0.07 -0.04 7.74 7.58 2amoA1 VAL 73 H 0.01 0.24 -0.01 -0.55 8.24 7.93 2amoA1 VAL 73 HA -0.01 0.19 0.74 -0.75 4.13 4.29 2amoA1 VAL 73 HB 0.01 -0.06 0.13 -0.04 2.12 2.15 2amoA1 VAL 73 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 2amoA1 VAL 73 HG23 0.03 0.05 -0.07 -0.04 0.95 0.91 2amoA1 ILE 74 H -0.03 0.95 0.43 -0.55 8.25 9.04 2amoA1 ILE 74 HA -0.02 0.09 0.77 -0.75 4.18 4.26 2amoA1 ILE 74 HB -0.03 -0.03 0.17 -0.04 1.89 1.95 2amoA1 ILE 74 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 2amoA1 ILE 74 HG13 -0.05 0.07 -0.20 -0.04 1.21 1.00 2amoA1 ILE 74 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 2amoA1 ILE 74 HD13 -0.13 -0.00 -0.12 -0.04 0.88 0.59 2amoA1 ASP 75 H -0.03 0.20 0.13 -0.55 8.40 8.16 2amoA1 ASP 75 HA -0.05 0.10 0.73 -0.75 4.63 4.66 2amoA1 ASP 75 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 2amoA1 ASP 75 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 2amoA1 ARG 76 H -0.11 0.65 0.20 -0.55 8.46 8.64 2amoA1 ARG 76 HA -0.02 0.12 0.93 -0.75 4.34 4.61 2amoA1 ARG 76 HB2 -0.38 0.12 -0.06 -0.04 1.90 1.54 2amoA1 ARG 76 HB3 -0.02 -0.10 0.16 -0.04 1.80 1.80 2amoA1 ARG 76 HG2 -0.10 -0.02 -0.51 -0.04 1.67 1.00 2amoA1 ARG 76 HG3 -0.15 0.03 -0.13 -0.04 1.67 1.38 2amoA1 ARG 76 HD2 -0.08 0.01 -0.06 -0.04 3.22 3.05 2amoA1 ARG 76 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2amoA1 ARG 77 H 0.03 0.13 -0.18 -0.55 8.46 7.88 2amoA1 ARG 77 HA 0.13 0.13 0.46 -0.75 4.34 4.30 2amoA1 ARG 77 HB2 0.07 -0.05 -0.05 -0.04 1.90 1.84 2amoA1 ARG 77 HB3 0.09 0.02 0.06 -0.04 1.80 1.93 2amoA1 ARG 77 HG2 0.20 0.13 -0.38 -0.04 1.67 1.58 2amoA1 ARG 77 HG3 0.12 0.03 -0.25 -0.04 1.67 1.53 2amoA1 ARG 77 HD2 0.16 -0.00 -0.06 -0.04 3.22 3.28 2amoA1 ARG 77 HD3 0.34 0.00 -0.12 -0.04 3.22 3.41 2amoA1 ASP 78 H 0.05 -0.02 -0.59 -0.55 8.40 7.29 2amoA1 ASP 78 HA 0.04 0.25 0.77 -0.75 4.63 4.93 2amoA1 ASP 78 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 2amoA1 ASP 78 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.64 2amoA1 VAL 79 H 0.10 0.24 -0.23 -0.55 8.24 7.80 2amoA1 VAL 79 HA 0.04 -0.06 0.36 -0.75 4.13 3.71 2amoA1 VAL 79 HB 0.03 -0.13 -0.10 -0.04 2.12 1.87 2amoA1 VAL 79 HG13 0.18 0.03 -0.03 -0.04 0.97 1.10 2amoA1 VAL 79 HG23 0.12 0.04 -0.07 -0.04 0.95 1.00 2amoA1 ARG 80 H 0.01 -0.14 0.23 -0.55 8.46 8.00 2amoA1 ARG 80 HA 0.01 0.29 0.93 -0.75 4.34 4.82 2amoA1 ARG 80 HB2 0.01 -0.09 0.04 -0.04 1.90 1.82 2amoA1 ARG 80 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 2amoA1 ARG 80 HG2 0.02 0.19 -0.23 -0.04 1.67 1.61 2amoA1 ARG 80 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 2amoA1 ARG 80 HD2 0.01 -0.07 0.00 -0.04 3.22 3.12 2amoA1 ARG 80 HD3 0.02 0.26 -0.07 -0.04 3.22 3.39 2amoA1 THR 81 H 0.00 -0.08 0.20 -0.55 8.28 7.85 2amoA1 THR 81 HA 0.02 0.40 1.05 -0.75 4.39 5.10 2amoA1 THR 81 HB 0.02 -0.06 0.17 -0.04 4.32 4.41 2amoA1 THR 81 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 2amoA1 LYS 82 H 0.06 0.25 0.16 -0.55 8.42 8.34 2amoA1 LYS 82 HA 0.24 0.13 0.36 -0.75 4.32 4.30 2amoA1 LYS 82 HB2 0.33 0.06 0.02 -0.04 1.87 2.24 2amoA1 LYS 82 HB3 0.14 0.09 0.09 -0.04 1.79 2.06 2amoA1 LYS 82 HG2 0.06 -0.01 0.15 -0.04 1.46 1.61 2amoA1 LYS 82 HG3 0.14 -0.05 0.03 -0.04 1.46 1.54 2amoA1 LYS 82 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 2amoA1 LYS 82 HD3 -0.04 0.06 0.03 -0.04 1.68 1.68 2amoA1 LYS 82 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 2amoA1 LYS 82 HE3 -0.07 0.06 0.02 -0.04 2.99 2.96 2amoA1 GLU 83 H 0.03 0.11 -0.10 -0.55 8.60 8.10 2amoA1 GLU 83 HA -0.16 0.12 0.38 -0.75 4.29 3.87 2amoA1 GLU 83 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.03 2amoA1 GLU 83 HB3 -0.08 0.07 0.03 -0.04 1.99 1.97 2amoA1 GLU 83 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 2amoA1 GLU 83 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2amoA1 ASP 84 H -0.02 0.05 -0.41 -0.55 8.40 7.48 2amoA1 ASP 84 HA -0.04 0.09 0.35 -0.75 4.63 4.28 2amoA1 ASP 84 HB2 -0.02 0.19 0.17 -0.04 2.71 3.00 2amoA1 ASP 84 HB3 0.01 0.07 -0.02 -0.04 2.70 2.71 2amoA1 VAL 85 H -0.10 0.32 -0.23 -0.55 8.24 7.67 2amoA1 VAL 85 HA -0.15 0.10 0.47 -0.75 4.13 3.79 2amoA1 VAL 85 HB -0.49 0.08 0.10 -0.04 2.12 1.77 2amoA1 VAL 85 HG13 -1.37 -0.00 -0.21 -0.04 0.97 -0.65 2amoA1 VAL 85 HG23 -0.40 0.03 -0.09 -0.04 0.95 0.45 2amoA1 ARG 86 H -0.17 0.57 -0.06 -0.55 8.46 8.26 2amoA1 ARG 86 HA -0.28 0.03 0.32 -0.75 4.34 3.66 2amoA1 ARG 86 HB2 -0.52 0.03 0.06 -0.04 1.90 1.43 2amoA1 ARG 86 HB3 -0.52 0.04 0.16 -0.04 1.80 1.44 2amoA1 ARG 86 HG2 -1.60 -0.04 -0.30 -0.04 1.67 -0.30 2amoA1 ARG 86 HG3 -0.89 0.01 -0.02 -0.04 1.67 0.73 2amoA1 ARG 86 HD2 -0.60 0.02 -0.04 -0.04 3.22 2.57 2amoA1 ARG 86 HD3 -1.45 -0.01 -0.02 -0.04 3.22 1.70 2amoA1 ASP 87 H -0.24 0.62 -0.15 -0.55 8.40 8.08 2amoA1 ASP 87 HA -0.19 0.01 0.41 -0.75 4.63 4.10 2amoA1 ASP 87 HB2 -0.07 0.09 0.10 -0.04 2.71 2.78 2amoA1 ASP 87 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.64 2amoA1 ALA 88 H -0.03 0.34 -0.50 -0.55 8.40 7.66 2amoA1 ALA 88 HA 0.09 0.04 0.49 -0.75 4.34 4.20 2amoA1 ALA 88 HB3 0.17 0.04 0.08 -0.04 1.41 1.65 2amoA1 LEU 89 H 0.03 0.52 -0.07 -0.55 8.37 8.31 2amoA1 LEU 89 HA 0.17 0.07 0.51 -0.75 4.35 4.35 2amoA1 LEU 89 HB2 0.04 0.09 0.13 -0.04 1.64 1.86 2amoA1 LEU 89 HB3 0.12 -0.04 0.03 -0.04 1.64 1.70 2amoA1 LEU 89 HG -0.02 0.22 0.02 -0.04 1.64 1.82 2amoA1 LEU 89 HD13 -0.12 -0.03 -0.10 -0.04 0.93 0.64 2amoA1 LEU 89 HD23 0.17 -0.00 -0.05 -0.04 0.89 0.97 2amoA1 PHE 90 H 0.15 0.52 -0.13 -0.55 8.34 8.32 2amoA1 PHE 90 HA 0.04 0.02 0.31 -0.75 4.62 4.24 2amoA1 PHE 90 HB2 0.04 0.07 0.17 -0.04 3.15 3.39 2amoA1 PHE 90 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.02 2amoA1 PHE 90 HD2 0.02 -0.05 -0.06 -0.04 7.28 7.15 2amoA1 PHE 90 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 2amoA1 PHE 90 HZ 0.04 0.11 -0.00 -0.04 7.32 7.43 2amoA1 HIS 91 H 0.29 0.53 -0.17 -0.55 8.41 8.51 2amoA1 HIS 91 HA 0.07 -0.03 0.31 -0.75 4.63 4.23 2amoA1 HIS 91 HB2 0.06 0.04 0.14 -0.04 3.26 3.46 2amoA1 HIS 91 HB3 0.05 0.09 0.15 -0.04 3.20 3.45 2amoA1 HIS 91 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 2amoA1 HIS 91 HE1 -0.05 0.02 -0.08 -0.04 7.75 7.60 2amoA1 HIS 92 H 0.25 0.51 -0.39 -0.55 8.41 8.23 2amoA1 HIS 92 HA -0.04 -0.01 0.28 -0.75 4.63 4.10 2amoA1 HIS 92 HB2 0.04 0.12 0.13 -0.04 3.26 3.51 2amoA1 HIS 92 HB3 0.04 0.06 0.13 -0.04 3.20 3.38 2amoA1 HIS 92 HD2 -0.03 -0.00 -0.53 -0.04 6.97 6.37 2amoA1 HIS 92 HE1 -0.03 0.02 -0.31 -0.04 7.75 7.38 2amoA1 ILE 93 H 0.17 0.67 -0.12 -0.55 8.25 8.41 2amoA1 ILE 93 HA 0.11 -0.02 0.28 -0.75 4.18 3.79 2amoA1 ILE 93 HB 0.06 0.11 0.13 -0.04 1.89 2.15 2amoA1 ILE 93 HG12 0.04 -0.08 -0.03 -0.04 1.49 1.37 2amoA1 ILE 93 HG13 0.11 0.16 0.04 -0.04 1.21 1.47 2amoA1 ILE 93 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 2amoA1 ILE 93 HD13 0.07 -0.04 -0.13 -0.04 0.88 0.74 2amoA1 GLU 94 H -0.01 0.53 -0.22 -0.55 8.60 8.36 2amoA1 GLU 94 HA -0.04 0.04 0.43 -0.75 4.29 3.97 2amoA1 GLU 94 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 2amoA1 GLU 94 HB3 -0.10 0.08 0.23 -0.04 1.99 2.16 2amoA1 GLU 94 HG2 -0.09 0.02 -0.11 -0.04 2.34 2.11 2amoA1 GLU 94 HG3 -0.04 -0.04 -0.05 -0.04 2.34 2.17 2amoA1 THR 95 H -0.32 0.49 0.13 -0.55 8.28 8.03 2amoA1 THR 95 HA -0.13 -0.05 0.30 -0.75 4.39 3.75 2amoA1 THR 95 HB -0.44 -0.09 0.10 -0.04 4.32 3.85 2amoA1 THR 95 HG23 -0.44 0.16 -0.03 -0.04 1.22 0.86 2amoA1 ALA 96 H -0.15 0.49 -0.45 -0.55 8.40 7.74 2amoA1 ALA 96 HA -0.08 0.10 0.48 -0.75 4.34 4.08 2amoA1 ALA 96 HB3 -0.05 -0.03 0.01 -0.04 1.41 1.30 2amoA1 THR 97 H -0.02 0.57 -0.03 -0.55 8.28 8.25 2amoA1 THR 97 HA 0.04 -0.04 0.36 -0.75 4.39 3.99 2amoA1 THR 97 HB -0.01 0.09 0.24 -0.04 4.32 4.60 2amoA1 THR 97 HG23 0.02 -0.08 -0.12 -0.04 1.22 1.00 2amoA1 ASN 98 H -0.03 0.52 -0.15 -0.55 8.53 8.32 2amoA1 ASN 98 HA -0.03 -0.07 0.25 -0.75 4.76 4.17 2amoA1 ASN 98 HB2 -0.02 0.23 -0.17 -0.04 2.88 2.88 2amoA1 ASN 98 HB3 -0.01 0.41 -0.25 -0.04 2.79 2.91 2amoA1 ASN 98 HD21 -0.02 -0.17 0.05 -0.04 7.03 6.85 2amoA1 ASN 98 HD22 -0.02 0.59 0.15 -0.04 7.74 8.42 2amoA1 ASN 99 H -0.02 0.08 -0.14 -0.55 8.53 7.91 2amoA1 ASN 99 HA -0.02 -0.01 0.23 -0.75 4.76 4.21 2amoA1 ASN 99 HB2 -0.02 0.09 -0.25 -0.04 2.88 2.67 2amoA1 ASN 99 HB3 -0.02 0.02 0.19 -0.04 2.79 2.94 2amoA1 ASN 99 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 2amoA1 ASN 99 HD22 -0.02 0.05 0.05 -0.04 7.74 7.78 2amoA1 GLY 100 H -0.00 0.40 -0.76 -0.55 8.43 7.52 2amoA1 GLY 100 HA2 0.01 -0.16 0.42 -0.51 4.01 3.77 2amoA1 GLY 100 HA3 -0.02 0.48 1.06 -0.51 4.01 5.03 2amoA1 LYS 101 H -0.02 0.45 -0.03 -0.55 8.42 8.26 2amoA1 LYS 101 HA -0.07 -0.06 0.75 -0.75 4.32 4.17 2amoA1 LYS 101 HB2 -0.04 0.07 0.26 -0.04 1.87 2.12 2amoA1 LYS 101 HB3 -0.07 -0.05 0.15 -0.04 1.79 1.78 2amoA1 LYS 101 HG2 -0.07 -0.05 0.01 -0.04 1.46 1.32 2amoA1 LYS 101 HG3 -0.04 0.07 0.02 -0.04 1.46 1.47 2amoA1 LYS 101 HD2 -0.04 0.00 0.04 -0.04 1.69 1.66 2amoA1 LYS 101 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 2amoA1 LYS 101 HE2 -0.04 0.05 0.01 -0.04 2.99 2.97 2amoA1 LYS 101 HE3 -0.04 -0.07 0.01 -0.04 2.99 2.86 2amoA1 ILE 102 H 0.01 0.15 -0.04 -0.55 8.25 7.82 2amoA1 ILE 102 HA 0.05 0.36 0.37 -0.75 4.18 4.21 2amoA1 ILE 102 HB 0.22 -0.18 0.03 -0.04 1.89 1.92 2amoA1 ILE 102 HG12 0.09 0.02 0.05 -0.04 1.49 1.61 2amoA1 ILE 102 HG13 0.09 0.05 0.15 -0.04 1.21 1.46 2amoA1 ILE 102 HG23 0.16 0.01 -0.25 -0.04 0.93 0.81 2amoA1 ILE 102 HD13 0.20 -0.01 0.12 -0.04 0.88 1.15 2amoA1 ARG 103 H 0.06 0.67 0.22 -0.55 8.46 8.86 2amoA1 ARG 103 HA 0.13 0.14 0.93 -0.75 4.34 4.78 2amoA1 ARG 103 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 2amoA1 ARG 103 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.67 2amoA1 ARG 103 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 2amoA1 ARG 103 HG3 0.01 0.18 -0.13 -0.04 1.67 1.68 2amoA1 ARG 103 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2amoA1 ARG 103 HD3 0.00 -0.09 -0.00 -0.04 3.22 3.09 2amoA1 PRO 104 HA -0.09 0.35 0.59 -0.51 4.44 4.77 2amoA1 PRO 104 HB2 0.07 -0.00 0.10 -0.04 2.28 2.41 2amoA1 PRO 104 HB3 -0.25 -0.01 0.11 -0.04 2.02 1.83 2amoA1 PRO 104 HG2 0.24 0.01 0.04 -0.04 2.03 2.28 2amoA1 PRO 104 HG3 -0.01 -0.08 0.04 -0.04 2.03 1.93 2amoA1 PRO 104 HD2 0.17 0.13 0.19 -0.04 3.68 4.14 2amoA1 PRO 104 HD3 0.35 0.22 0.08 -0.04 3.65 4.26 2amoA1 SER 105 H -0.06 0.32 0.43 -0.55 8.46 8.61 2amoA1 SER 105 HA -0.05 0.02 0.83 -0.75 4.49 4.53 2amoA1 SER 105 HB2 -0.27 -0.07 -0.04 -0.04 3.95 3.54 2amoA1 SER 105 HB3 -0.19 0.00 0.13 -0.04 3.93 3.83 2amoA1 ILE 106 H -0.01 0.59 0.30 -0.55 8.25 8.58 2amoA1 ILE 106 HA 0.26 0.34 0.83 -0.75 4.18 4.87 2amoA1 ILE 106 HB 0.01 0.00 -0.28 -0.04 1.89 1.58 2amoA1 ILE 106 HG12 0.07 -0.05 -0.38 -0.04 1.49 1.09 2amoA1 ILE 106 HG13 0.17 0.18 -0.36 -0.04 1.21 1.17 2amoA1 ILE 106 HG23 -0.00 -0.03 -0.16 -0.04 0.93 0.69 2amoA1 ILE 106 HD13 0.15 -0.01 -0.16 -0.04 0.88 0.81 2amoA1 THR 107 H 0.12 0.56 0.15 -0.55 8.28 8.57 2amoA1 THR 107 HA -0.06 0.24 1.08 -0.75 4.39 4.89 2amoA1 THR 107 HB -0.10 0.01 0.13 -0.04 4.32 4.32 2amoA1 THR 107 HG23 -0.75 -0.03 -0.27 -0.04 1.22 0.13 2amoA1 ILE 108 H -0.13 0.66 0.24 -0.55 8.25 8.47 2amoA1 ILE 108 HA -0.05 0.18 0.71 -0.75 4.18 4.26 2amoA1 ILE 108 HB -0.07 -0.21 0.15 -0.04 1.89 1.72 2amoA1 ILE 108 HG12 -0.09 0.08 -0.18 -0.04 1.49 1.26 2amoA1 ILE 108 HG13 -0.14 -0.08 -0.19 -0.04 1.21 0.76 2amoA1 ILE 108 HG23 -0.12 0.03 -0.15 -0.04 0.93 0.65 2amoA1 ILE 108 HD13 -0.21 0.02 -0.20 -0.04 0.88 0.45 2amoA1 PHE 109 H 0.16 0.49 0.26 -0.55 8.34 8.71 2amoA1 PHE 109 HA 0.05 0.21 0.58 -0.75 4.62 4.70 2amoA1 PHE 109 HB2 0.06 0.26 0.15 -0.04 3.15 3.59 2amoA1 PHE 109 HB3 0.03 -0.02 0.13 -0.04 3.06 3.16 2amoA1 PHE 109 HD2 -0.00 0.10 -0.09 -0.04 7.28 7.24 2amoA1 PHE 109 HE2 -0.07 -0.03 -0.06 -0.04 7.38 7.18 2amoA1 PHE 109 HZ -0.09 -0.04 -0.11 -0.04 7.32 7.03 2amoA1 PRO 110 HA 0.11 0.06 0.50 -0.51 4.44 4.59 2amoA1 PRO 110 HB2 0.06 -0.11 0.08 -0.04 2.28 2.27 2amoA1 PRO 110 HB3 0.05 0.08 0.13 -0.04 2.02 2.24 2amoA1 PRO 110 HG2 0.07 0.13 0.03 -0.04 2.03 2.22 2amoA1 PRO 110 HG3 0.10 0.17 0.10 -0.04 2.03 2.35 2amoA1 PRO 110 HD2 0.18 0.02 0.16 -0.04 3.68 4.00 2amoA1 PRO 110 HD3 0.28 0.23 0.28 -0.04 3.65 4.40 2amoA1 PRO 111 HA -0.11 0.02 0.72 -0.51 4.44 4.56 2amoA1 PRO 111 HB2 -0.35 0.03 0.01 -0.04 2.28 1.93 2amoA1 PRO 111 HB3 -1.14 -0.04 -0.13 -0.04 2.02 0.67 2amoA1 PRO 111 HG2 -0.17 0.10 -0.06 -0.04 2.03 1.87 2amoA1 PRO 111 HG3 -0.34 -0.03 0.02 -0.04 2.03 1.64 2amoA1 PRO 111 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 2amoA1 PRO 111 HD3 -0.04 0.14 0.14 -0.04 3.65 3.85 2amoA1 GLU 112 H -0.06 0.41 0.29 -0.55 8.60 8.70 2amoA1 GLU 112 HA -0.02 0.16 0.52 -0.75 4.29 4.19 2amoA1 GLU 112 HB2 -0.05 -0.03 0.03 -0.04 2.09 2.00 2amoA1 GLU 112 HB3 -0.05 -0.11 -0.34 -0.04 1.99 1.45 2amoA1 GLU 112 HG2 0.00 -0.04 -0.14 -0.04 2.34 2.13 2amoA1 GLU 112 HG3 0.02 0.05 0.15 -0.04 2.34 2.52 2amoA1 GLU 113 H -0.03 0.39 0.17 -0.55 8.60 8.58 2amoA1 GLU 113 HA -0.04 0.22 0.75 -0.75 4.29 4.46 2amoA1 GLU 113 HB2 -0.02 -0.17 0.22 -0.04 2.09 2.08 2amoA1 GLU 113 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 2amoA1 GLU 113 HG2 -0.01 0.06 0.01 -0.04 2.34 2.35 2amoA1 GLU 113 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2amoA1 LYS 114 H -0.03 0.09 0.11 -0.55 8.42 8.03 2amoA1 LYS 114 HA -0.07 0.29 0.84 -0.75 4.32 4.62 2amoA1 LYS 114 HB2 -0.03 -0.05 0.17 -0.04 1.87 1.92 2amoA1 LYS 114 HB3 -0.03 0.03 0.22 -0.04 1.79 1.96 2amoA1 LYS 114 HG2 -0.02 -0.05 -0.10 -0.04 1.46 1.25 2amoA1 LYS 114 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 2amoA1 LYS 114 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 2amoA1 LYS 114 HD3 -0.02 0.17 -0.03 -0.04 1.68 1.76 2amoA1 LYS 114 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2amoA1 LYS 114 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2amoA1 GLY 115 H -0.09 0.20 -0.58 -0.55 8.43 7.41 2amoA1 GLY 115 HA2 -0.14 0.04 0.24 -0.51 4.01 3.64 2amoA1 GLY 115 HA3 -0.11 0.21 0.67 -0.51 4.01 4.26 2amoA1 GLU 116 H -0.04 -0.07 -0.46 -0.55 8.60 7.49 2amoA1 GLU 116 HA -0.01 0.15 0.65 -0.75 4.29 4.33 2amoA1 GLU 116 HB2 0.00 0.11 0.01 -0.04 2.09 2.18 2amoA1 GLU 116 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 2amoA1 GLU 116 HG2 -0.02 -0.10 0.04 -0.04 2.34 2.23 2amoA1 GLU 116 HG3 -0.01 -0.11 0.06 -0.04 2.34 2.23 2amoA1 LYS 117 H 0.02 0.16 0.13 -0.55 8.42 8.17 2amoA1 LYS 117 HA 0.01 0.05 0.47 -0.75 4.32 4.10 2amoA1 LYS 117 HB2 0.05 -0.01 -0.07 -0.04 1.87 1.81 2amoA1 LYS 117 HB3 0.05 0.12 -0.10 -0.04 1.79 1.82 2amoA1 LYS 117 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.45 2amoA1 LYS 117 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 2amoA1 LYS 117 HD2 0.06 -0.00 -0.02 -0.04 1.69 1.68 2amoA1 LYS 117 HD3 0.09 -0.01 -0.08 -0.04 1.68 1.64 2amoA1 LYS 117 HE2 0.05 0.06 -0.03 -0.04 2.99 3.04 2amoA1 LYS 117 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 2amoA1 GLN 118 H 0.02 0.21 0.09 -0.55 8.47 8.24 2amoA1 GLN 118 HA 0.01 0.10 0.75 -0.75 4.36 4.47 2amoA1 GLN 118 HB2 0.02 0.07 0.05 -0.04 2.15 2.25 2amoA1 GLN 118 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2amoA1 GLN 118 HG2 0.00 0.17 0.00 -0.04 2.40 2.53 2amoA1 GLN 118 HG3 0.01 0.02 0.01 -0.04 2.39 2.38 2amoA1 GLN 118 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 2amoA1 GLN 118 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 2amoA1 VAL 119 H 0.02 0.18 0.10 -0.55 8.24 7.99 2amoA1 VAL 119 HA -0.02 0.18 0.77 -0.75 4.13 4.31 2amoA1 VAL 119 HB -0.15 0.03 0.01 -0.04 2.12 1.97 2amoA1 VAL 119 HG13 -0.40 -0.02 -0.17 -0.04 0.97 0.35 2amoA1 VAL 119 HG23 -0.15 -0.00 -0.23 -0.04 0.95 0.53 2amoA1 GLU 120 H 0.08 0.54 0.17 -0.55 8.60 8.85 2amoA1 GLU 120 HA 0.13 0.19 0.89 -0.75 4.29 4.74 2amoA1 GLU 120 HB2 0.14 -0.02 -0.24 -0.04 2.09 1.93 2amoA1 GLU 120 HB3 0.22 -0.05 0.11 -0.04 1.99 2.23 2amoA1 GLU 120 HG2 0.48 -0.01 -0.25 -0.04 2.34 2.51 2amoA1 GLU 120 HG3 0.19 0.08 -0.07 -0.04 2.34 2.50 2amoA1 ILE 121 H 0.14 0.26 0.07 -0.55 8.25 8.18 2amoA1 ILE 121 HA 0.27 0.01 0.81 -0.75 4.18 4.50 2amoA1 ILE 121 HB 0.12 0.24 0.19 -0.04 1.89 2.40 2amoA1 ILE 121 HG12 -0.06 -0.07 -0.07 -0.04 1.49 1.24 2amoA1 ILE 121 HG13 -0.06 -0.09 -0.10 -0.04 1.21 0.92 2amoA1 ILE 121 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.86 2amoA1 ILE 121 HD13 0.04 0.00 -0.01 -0.04 0.88 0.87 2amoA1 TRP 122 H 0.45 0.55 0.44 -0.55 7.97 8.87 2amoA1 TRP 122 HA 0.16 0.13 0.58 -0.75 4.62 4.74 2amoA1 TRP 122 HB2 0.02 0.14 0.12 -0.04 3.23 3.47 2amoA1 TRP 122 HB3 -0.02 -0.08 -0.03 -0.04 3.23 3.06 2amoA1 TRP 122 HD1 0.10 -0.01 -0.44 -0.04 7.22 6.83 2amoA1 TRP 122 HE1 0.07 0.02 -0.12 -0.04 10.20 10.12 2amoA1 TRP 122 HE3 -0.09 -0.02 -0.10 -0.04 7.59 7.35 2amoA1 TRP 122 HZ2 0.05 0.07 -0.10 -0.04 7.44 7.42 2amoA1 TRP 122 HZ3 0.02 -0.01 -0.09 -0.04 7.13 7.02 2amoA1 TRP 122 HH2 0.06 0.03 -0.08 -0.04 7.19 7.15 2amoA1 ASN 123 H 0.22 0.07 0.07 -0.55 8.53 8.34 2amoA1 ASN 123 HA 0.06 -0.01 0.29 -0.75 4.76 4.34 2amoA1 ASN 123 HB2 0.06 -0.03 -0.19 -0.04 2.88 2.67 2amoA1 ASN 123 HB3 0.00 0.17 -0.22 -0.04 2.79 2.69 2amoA1 ASN 123 HD21 -0.04 0.32 0.18 -0.04 7.03 7.46 2amoA1 ASN 123 HD22 -0.06 -0.01 0.00 -0.04 7.74 7.63 2amoA1 HIS 124 H 0.12 0.09 0.14 -0.55 8.41 8.21 2amoA1 HIS 124 HA 0.03 0.14 0.60 -0.75 4.63 4.65 2amoA1 HIS 124 HB2 0.05 0.05 0.11 -0.04 3.26 3.43 2amoA1 HIS 124 HB3 0.01 -0.03 0.10 -0.04 3.20 3.23 2amoA1 HIS 124 HD2 0.07 -0.00 -0.09 -0.04 6.97 6.89 2amoA1 HIS 124 HE1 0.07 0.00 -0.02 -0.04 7.75 7.76 2amoA1 GLN 125 H -0.02 0.18 -0.01 -0.55 8.47 8.07 2amoA1 GLN 125 HA -0.23 0.49 0.73 -0.75 4.36 4.59 2amoA1 GLN 125 HB2 -0.11 -0.01 -0.05 -0.04 2.15 1.93 2amoA1 GLN 125 HB3 -0.17 -0.05 0.01 -0.04 2.02 1.77 2amoA1 GLN 125 HG2 -0.35 0.03 -0.30 -0.04 2.40 1.74 2amoA1 GLN 125 HG3 -0.61 -0.09 -0.43 -0.04 2.39 1.22 2amoA1 GLN 125 HE21 0.31 -0.02 -0.04 -0.04 6.97 7.18 2amoA1 GLN 125 HE22 0.11 -0.01 -0.09 -0.04 7.69 7.66 2amoA1 LEU 126 H -0.14 0.41 0.07 -0.55 8.37 8.16 2amoA1 LEU 126 HA -0.04 -0.01 0.31 -0.75 4.35 3.86 2amoA1 LEU 126 HB2 -0.08 -0.01 0.08 -0.04 1.64 1.60 2amoA1 LEU 126 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.59 2amoA1 LEU 126 HG -0.14 0.09 -0.00 -0.04 1.64 1.55 2amoA1 LEU 126 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 2amoA1 LEU 126 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2amoA1 ILE 127 H -0.20 0.09 -0.13 -0.55 8.25 7.46 2amoA1 ILE 127 HA -0.23 0.18 0.73 -0.75 4.18 4.10 2amoA1 ILE 127 HB -0.50 0.06 0.10 -0.04 1.89 1.51 2amoA1 ILE 127 HG12 -0.10 0.03 -0.12 -0.04 1.49 1.25 2amoA1 ILE 127 HG13 -0.11 -0.08 -0.06 -0.04 1.21 0.93 2amoA1 ILE 127 HG23 -0.42 -0.01 -0.11 -0.04 0.93 0.35 2amoA1 ILE 127 HD13 -0.02 0.03 0.00 -0.04 0.88 0.85 2amoA1 ARG 128 H -0.33 0.31 0.20 -0.55 8.46 8.08 2amoA1 ARG 128 HA -0.77 0.01 0.50 -0.75 4.34 3.33 2amoA1 ARG 128 HB2 -0.19 0.12 -0.26 -0.04 1.90 1.52 2amoA1 ARG 128 HB3 -0.14 0.01 -0.10 -0.04 1.80 1.53 2amoA1 ARG 128 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.58 2amoA1 ARG 128 HG3 -0.00 0.00 0.10 -0.04 1.67 1.73 2amoA1 ARG 128 HD2 0.26 -0.04 0.08 -0.04 3.22 3.48 2amoA1 ARG 128 HD3 0.12 0.04 0.02 -0.04 3.22 3.35 2amoA1 TYR 129 H -0.21 0.09 0.16 -0.55 8.29 7.78 2amoA1 TYR 129 HA -0.00 0.39 0.78 -0.75 4.56 4.97 2amoA1 TYR 129 HB2 0.15 -0.04 0.15 -0.04 3.06 3.29 2amoA1 TYR 129 HB3 0.13 0.03 0.15 -0.04 2.98 3.25 2amoA1 TYR 129 HD2 -0.01 0.08 -0.21 -0.04 7.15 6.96 2amoA1 TYR 129 HE2 -0.29 0.07 -0.09 -0.04 6.85 6.49 2amoA1 ALA 130 H 0.16 0.34 0.25 -0.55 8.40 8.61 2amoA1 ALA 130 HA -0.12 0.11 0.53 -0.75 4.34 4.11 2amoA1 ALA 130 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.31 2amoA1 GLY 131 H -0.40 0.24 0.07 -0.55 8.43 7.80 2amoA1 GLY 131 HA2 -0.18 0.11 0.77 -0.51 4.01 4.19 2amoA1 GLY 131 HA3 -0.15 0.24 0.16 -0.51 4.01 3.74 2amoA1 TYR 132 H 0.03 0.85 0.24 -0.55 8.29 8.86 2amoA1 TYR 132 HA 0.01 0.14 0.83 -0.75 4.56 4.79 2amoA1 TYR 132 HB2 -0.01 -0.01 -0.01 -0.04 3.06 2.99 2amoA1 TYR 132 HB3 0.00 -0.03 0.01 -0.04 2.98 2.92 2amoA1 TYR 132 HD2 0.02 0.11 -0.19 -0.04 7.15 7.05 2amoA1 TYR 132 HE2 0.08 0.02 -0.13 -0.04 6.85 6.78 2amoA1 GLU 133 H 0.11 0.17 -0.03 -0.55 8.60 8.31 2amoA1 GLU 133 HA 0.05 0.21 0.75 -0.75 4.29 4.54 2amoA1 GLU 133 HB2 0.02 -0.03 -0.19 -0.04 2.09 1.85 2amoA1 GLU 133 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 2amoA1 GLU 133 HG2 0.01 0.33 -0.31 -0.04 2.34 2.33 2amoA1 GLU 133 HG3 0.01 -0.07 -0.15 -0.04 2.34 2.09 2amoA1 ALA 134 H 0.03 0.21 0.02 -0.55 8.40 8.12 2amoA1 ALA 134 HA 0.01 0.05 0.42 -0.75 4.34 4.07 2amoA1 ALA 134 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.43 2amoA1 ALA 135 H 0.00 0.09 0.14 -0.55 8.40 8.08 2amoA1 ALA 135 HA 0.00 0.09 0.35 -0.75 4.34 4.03 2amoA1 ALA 135 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46 2amoA1 GLY 136 H -0.00 -0.16 -0.65 -0.55 8.43 7.07 2amoA1 GLY 136 HA2 -0.00 0.08 0.39 -0.51 4.01 3.97 2amoA1 GLY 136 HA3 -0.01 -0.12 0.29 -0.51 4.01 3.66 2amoA1 GLU 137 H -0.00 -0.01 0.05 -0.55 8.60 8.09 2amoA1 GLU 137 HA 0.00 0.31 0.87 -0.75 4.29 4.71 2amoA1 GLU 137 HB2 0.00 -0.05 0.19 -0.04 2.09 2.18 2amoA1 GLU 137 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 2amoA1 GLU 137 HG2 -0.01 -0.11 0.01 -0.04 2.34 2.19 2amoA1 GLU 137 HG3 -0.00 0.10 -0.22 -0.04 2.34 2.18 2amoA1 ALA 138 H 0.00 0.13 0.17 -0.55 8.40 8.15 2amoA1 ALA 138 HA 0.02 0.20 0.97 -0.75 4.34 4.78 2amoA1 ALA 138 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2amoA1 ILE 139 H 0.07 0.67 0.26 -0.55 8.25 8.70 2amoA1 ILE 139 HA 0.01 0.14 0.84 -0.75 4.18 4.41 2amoA1 ILE 139 HB 0.18 -0.10 -0.02 -0.04 1.89 1.91 2amoA1 ILE 139 HG12 -0.01 0.07 -0.22 -0.04 1.49 1.29 2amoA1 ILE 139 HG13 0.01 -0.06 -0.41 -0.04 1.21 0.71 2amoA1 ILE 139 HG23 0.02 0.07 -0.33 -0.04 0.93 0.65 2amoA1 ILE 139 HD13 -0.08 0.02 -0.08 -0.04 0.88 0.69 2amoA1 GLY 140 H -0.02 0.10 0.12 -0.55 8.43 8.08 2amoA1 GLY 140 HA2 -0.01 0.16 0.45 -0.51 4.01 4.10 2amoA1 GLY 140 HA3 0.02 0.12 0.62 -0.51 4.01 4.26 2amoA1 ASP 141 H 0.01 0.70 0.28 -0.55 8.40 8.85 2amoA1 ASP 141 HA -0.45 0.22 0.72 -0.75 4.63 4.37 2amoA1 ASP 141 HB2 0.40 0.03 0.08 -0.04 2.71 3.18 2amoA1 ASP 141 HB3 0.12 0.03 0.04 -0.04 2.70 2.85 2amoA1 PRO 142 HA -0.06 0.02 0.31 -0.51 4.44 4.20 2amoA1 PRO 142 HB2 -0.05 0.21 0.14 -0.04 2.28 2.54 2amoA1 PRO 142 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.97 2amoA1 PRO 142 HG2 -0.09 0.20 -0.09 -0.04 2.03 2.01 2amoA1 PRO 142 HG3 -0.10 -0.01 -0.02 -0.04 2.03 1.87 2amoA1 PRO 142 HD2 -0.18 -0.06 0.22 -0.04 3.68 3.62 2amoA1 PRO 142 HD3 -0.36 0.49 0.30 -0.04 3.65 4.04 2amoA1 ALA 143 H -0.01 0.16 -0.17 -0.55 8.40 7.84 2amoA1 ALA 143 HA -0.01 0.07 0.38 -0.75 4.34 4.03 2amoA1 ALA 143 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 2amoA1 SER 144 H -0.01 0.46 -0.51 -0.55 8.46 7.85 2amoA1 SER 144 HA -0.03 0.09 0.64 -0.75 4.49 4.45 2amoA1 SER 144 HB2 -0.07 0.08 -0.11 -0.04 3.95 3.81 2amoA1 SER 144 HB3 -0.09 -0.14 0.13 -0.04 3.93 3.79 2amoA1 CYS 145 H -0.04 0.60 -0.24 -0.55 8.50 8.27 2amoA1 CYS 145 HA -0.08 0.15 0.34 -0.75 4.58 4.24 2amoA1 CYS 145 HB2 -0.02 0.21 0.14 -0.04 2.97 3.25 2amoA1 CYS 145 HB3 -0.01 -0.04 -0.06 -0.04 2.97 2.82 2amoA1 SER 146 H 0.01 0.20 -0.12 -0.55 8.46 8.01 2amoA1 SER 146 HA 0.02 0.09 0.51 -0.75 4.49 4.36 2amoA1 SER 146 HB2 0.15 -0.03 0.02 -0.04 3.95 4.05 2amoA1 SER 146 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 2amoA1 LEU 147 H -0.10 0.20 -0.12 -0.55 8.37 7.80 2amoA1 LEU 147 HA -0.66 0.04 0.39 -0.75 4.35 3.37 2amoA1 LEU 147 HB2 -0.57 0.02 0.07 -0.04 1.64 1.12 2amoA1 LEU 147 HB3 -0.23 0.08 0.11 -0.04 1.64 1.56 2amoA1 LEU 147 HG -0.28 0.00 -0.21 -0.04 1.64 1.12 2amoA1 LEU 147 HD13 -0.41 -0.00 -0.03 -0.04 0.93 0.44 2amoA1 LEU 147 HD23 -0.14 0.03 -0.05 -0.04 0.89 0.69 2amoA1 THR 148 H -0.14 0.61 -0.13 -0.55 8.28 8.07 2amoA1 THR 148 HA -0.21 -0.02 0.38 -0.75 4.39 3.80 2amoA1 THR 148 HB -0.11 0.24 0.18 -0.04 4.32 4.59 2amoA1 THR 148 HG23 -0.10 -0.01 -0.06 -0.04 1.22 1.01 2amoA1 ALA 149 H -0.03 0.51 -0.09 -0.55 8.40 8.25 2amoA1 ALA 149 HA 0.06 -0.00 0.41 -0.75 4.34 4.06 2amoA1 ALA 149 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 2amoA1 ALA 150 H -0.01 0.49 -0.19 -0.55 8.40 8.14 2amoA1 ALA 150 HA 0.11 0.01 0.34 -0.75 4.34 4.04 2amoA1 ALA 150 HB3 0.15 0.03 0.09 -0.04 1.41 1.64 2amoA1 CYS 151 H -0.07 0.48 -0.20 -0.55 8.50 8.17 2amoA1 CYS 151 HA -0.14 0.05 0.46 -0.75 4.58 4.20 2amoA1 CYS 151 HB2 -0.28 0.11 0.11 -0.04 2.97 2.87 2amoA1 CYS 151 HB3 -0.53 -0.10 -0.04 -0.04 2.97 2.26 2amoA1 GLU 152 H 0.09 0.56 -0.07 -0.55 8.60 8.63 2amoA1 GLU 152 HA 0.10 0.37 0.56 -0.75 4.29 4.57 2amoA1 GLU 152 HB2 0.10 0.07 0.15 -0.04 2.09 2.38 2amoA1 GLU 152 HB3 0.06 -0.06 0.15 -0.04 1.99 2.10 2amoA1 GLU 152 HG2 0.28 0.11 -0.01 -0.04 2.34 2.68 2amoA1 GLU 152 HG3 0.36 0.15 0.03 -0.04 2.34 2.84 2amoA1 GLN 153 H 0.05 0.28 -0.65 -0.55 8.47 7.59 2amoA1 GLN 153 HA 0.04 0.03 0.43 -0.75 4.36 4.11 2amoA1 GLN 153 HB2 0.07 0.05 0.09 -0.04 2.15 2.31 2amoA1 GLN 153 HB3 0.08 0.24 0.07 -0.04 2.02 2.37 2amoA1 GLN 153 HG2 0.08 -0.05 0.02 -0.04 2.40 2.41 2amoA1 GLN 153 HG3 0.06 -0.01 0.08 -0.04 2.39 2.47 2amoA1 GLN 153 HE21 0.03 -0.04 0.03 -0.04 6.97 6.96 2amoA1 GLN 153 HE22 0.04 -0.01 0.05 -0.04 7.69 7.73 2amoA1 LEU 154 H 0.01 0.38 -0.47 -0.55 8.37 7.75 2amoA1 LEU 154 HA 0.08 0.18 0.89 -0.75 4.35 4.75 2amoA1 LEU 154 HB2 0.02 0.05 0.09 -0.04 1.64 1.75 2amoA1 LEU 154 HB3 0.21 -0.06 0.19 -0.04 1.64 1.94 2amoA1 LEU 154 HG -0.04 0.04 -0.03 -0.04 1.64 1.57 2amoA1 LEU 154 HD13 0.04 -0.03 -0.26 -0.04 0.93 0.64 2amoA1 LEU 154 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.70 2amoA1 GLY 155 H 0.05 0.33 -0.30 -0.55 8.43 7.97 2amoA1 GLY 155 HA2 0.09 0.00 0.28 -0.51 4.01 3.87 2amoA1 GLY 155 HA3 0.26 0.14 0.72 -0.51 4.01 4.61 2amoA1 TRP 156 H -0.18 0.31 -0.15 -0.55 7.97 7.39 2amoA1 TRP 156 HA -0.72 0.05 0.55 -0.75 4.62 3.75 2amoA1 TRP 156 HB2 -2.05 0.00 -0.04 -0.04 3.23 1.11 2amoA1 TRP 156 HB3 -0.67 0.03 -0.23 -0.04 3.23 2.31 2amoA1 TRP 156 HD1 -1.20 -0.01 -0.06 -0.04 7.22 5.90 2amoA1 TRP 156 HE1 -0.09 0.01 -0.06 -0.04 10.20 10.03 2amoA1 TRP 156 HE3 -0.19 0.04 -0.36 -0.04 7.59 7.03 2amoA1 TRP 156 HZ2 -0.01 0.11 -0.12 -0.04 7.44 7.38 2amoA1 TRP 156 HZ3 0.01 0.00 -0.08 -0.04 7.13 7.02 2amoA1 TRP 156 HH2 0.05 -0.09 -0.10 -0.04 7.19 7.01 2amoA1 ARG 157 H -1.13 0.20 0.12 -0.55 8.46 7.09 2amoA1 ARG 157 HA -0.56 0.10 0.76 -0.75 4.34 3.88 2amoA1 ARG 157 HB2 -0.24 0.10 -0.14 -0.04 1.90 1.58 2amoA1 ARG 157 HB3 -0.34 -0.03 0.05 -0.04 1.80 1.45 2amoA1 ARG 157 HG2 -0.20 -0.04 -0.06 -0.04 1.67 1.34 2amoA1 ARG 157 HG3 -0.33 0.06 -0.31 -0.04 1.67 1.05 2amoA1 ARG 157 HD2 -0.28 -0.14 0.11 -0.04 3.22 2.87 2amoA1 ARG 157 HD3 -0.16 -0.00 0.02 -0.04 3.22 3.03 2amoA1 GLY 158 H -0.69 0.14 0.07 -0.55 8.43 7.41 2amoA1 GLY 158 HA2 -0.70 0.16 0.67 -0.51 4.01 3.63 2amoA1 GLY 158 HA3 -0.27 -0.03 0.30 -0.51 4.01 3.50 2amoA1 GLU 159 H -0.10 0.11 0.15 -0.55 8.60 8.22 2amoA1 GLU 159 HA -0.15 0.18 0.49 -0.75 4.29 4.06 2amoA1 GLU 159 HB2 -0.03 -0.10 -0.00 -0.04 2.09 1.92 2amoA1 GLU 159 HB3 -0.06 0.06 0.07 -0.04 1.99 2.02 2amoA1 GLU 159 HG2 -0.07 0.07 0.01 -0.04 2.34 2.31 2amoA1 GLU 159 HG3 -0.07 -0.05 0.10 -0.04 2.34 2.28 2amoA1 ARG 160 H -0.11 -0.09 -0.29 -0.55 8.46 7.43 2amoA1 ARG 160 HA -0.36 0.01 0.18 -0.75 4.34 3.41 2amoA1 ARG 160 HB2 -0.26 0.26 -0.23 -0.04 1.90 1.64 2amoA1 ARG 160 HB3 -0.29 -0.02 0.16 -0.04 1.80 1.61 2amoA1 ARG 160 HG2 -1.41 -0.03 -0.10 -0.04 1.67 0.10 2amoA1 ARG 160 HG3 -0.68 0.01 -0.25 -0.04 1.67 0.71 2amoA1 ARG 160 HD2 -0.28 0.06 -0.10 -0.04 3.22 2.86 2amoA1 ARG 160 HD3 -0.30 -0.03 -0.06 -0.04 3.22 2.79 2amoA1 THR 161 H 0.03 -0.07 -0.08 -0.55 8.28 7.62 2amoA1 THR 161 HA -0.03 0.28 0.72 -0.75 4.39 4.61 2amoA1 THR 161 HB 0.01 0.05 0.09 -0.04 4.32 4.43 2amoA1 THR 161 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 2amoA1 ASP 162 H -0.16 0.24 0.11 -0.55 8.40 8.05 2amoA1 ASP 162 HA -0.16 0.03 0.48 -0.75 4.63 4.23 2amoA1 ASP 162 HB2 -0.74 0.06 0.13 -0.04 2.71 2.11 2amoA1 ASP 162 HB3 -0.89 0.06 0.13 -0.04 2.70 1.96 2amoA1 PHE 163 H -0.14 -0.01 -0.55 -0.55 8.34 7.08 2amoA1 PHE 163 HA -0.55 0.22 0.86 -0.75 4.62 4.40 2amoA1 PHE 163 HB2 -0.29 -0.01 0.04 -0.04 3.15 2.85 2amoA1 PHE 163 HB3 -1.12 0.01 0.01 -0.04 3.06 1.92 2amoA1 PHE 163 HD2 -0.50 -0.02 -0.05 -0.04 7.28 6.66 2amoA1 PHE 163 HE2 -0.17 0.09 0.04 -0.04 7.38 7.30 2amoA1 PHE 163 HZ -0.07 0.03 0.05 -0.04 7.32 7.30 2amoA1 ASP 164 H 0.10 0.23 -0.11 -0.55 8.40 8.07 2amoA1 ASP 164 HA 0.16 0.12 0.64 -0.75 4.63 4.79 2amoA1 ASP 164 HB2 0.32 -0.05 0.09 -0.04 2.71 3.04 2amoA1 ASP 164 HB3 0.37 0.12 -0.00 -0.04 2.70 3.14 2amoA1 LEU 165 H 0.21 0.15 0.14 -0.55 8.37 8.32 2amoA1 LEU 165 HA 0.18 0.14 0.67 -0.75 4.35 4.60 2amoA1 LEU 165 HB2 0.14 -0.06 0.18 -0.04 1.64 1.86 2amoA1 LEU 165 HB3 0.07 0.14 0.07 -0.04 1.64 1.88 2amoA1 LEU 165 HG 0.20 -0.00 -0.03 -0.04 1.64 1.76 2amoA1 LEU 165 HD13 0.07 0.01 -0.02 -0.04 0.93 0.94 2amoA1 LEU 165 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.80 2amoA1 LEU 166 H -0.03 0.54 0.30 -0.55 8.37 8.63 2amoA1 LEU 166 HA -0.52 -0.02 0.47 -0.75 4.35 3.53 2amoA1 LEU 166 HB2 -0.20 0.06 0.06 -0.04 1.64 1.53 2amoA1 LEU 166 HB3 -0.41 0.13 0.01 -0.04 1.64 1.33 2amoA1 LEU 166 HG -0.16 -0.02 -0.29 -0.04 1.64 1.14 2amoA1 LEU 166 HD13 -0.20 -0.01 -0.12 -0.04 0.93 0.56 2amoA1 LEU 166 HD23 -0.63 -0.03 -0.03 -0.04 0.89 0.15 2amoA1 PRO 167 HA 0.06 0.05 0.68 -0.51 4.44 4.73 2amoA1 PRO 167 HB2 0.27 0.05 -0.21 -0.04 2.28 2.35 2amoA1 PRO 167 HB3 0.12 -0.06 -0.08 -0.04 2.02 1.95 2amoA1 PRO 167 HG2 -0.52 0.06 -0.14 -0.04 2.03 1.38 2amoA1 PRO 167 HG3 -1.38 0.01 -0.07 -0.04 2.03 0.55 2amoA1 PRO 167 HD2 -1.32 0.06 0.14 -0.04 3.68 2.52 2amoA1 PRO 167 HD3 -1.95 0.11 0.09 -0.04 3.65 1.86 2amoA1 LEU 168 H 0.22 0.63 0.30 -0.55 8.37 8.97 2amoA1 LEU 168 HA 0.12 0.09 0.63 -0.75 4.35 4.43 2amoA1 LEU 168 HB2 0.36 -0.02 0.17 -0.04 1.64 2.11 2amoA1 LEU 168 HB3 0.36 -0.04 0.02 -0.04 1.64 1.94 2amoA1 LEU 168 HG 0.29 0.03 0.01 -0.04 1.64 1.92 2amoA1 LEU 168 HD13 0.32 -0.02 -0.04 -0.04 0.93 1.15 2amoA1 LEU 168 HD23 0.12 0.02 -0.03 -0.04 0.89 0.97 2amoA1 ILE 169 H 0.14 0.14 0.17 -0.55 8.25 8.15 2amoA1 ILE 169 HA -0.23 0.40 1.01 -0.75 4.18 4.60 2amoA1 ILE 169 HB -0.11 0.04 -0.21 -0.04 1.89 1.58 2amoA1 ILE 169 HG12 -0.55 -0.06 -0.32 -0.04 1.49 0.52 2amoA1 ILE 169 HG13 -0.39 0.13 -0.15 -0.04 1.21 0.77 2amoA1 ILE 169 HG23 0.04 -0.02 0.02 -0.04 0.93 0.93 2amoA1 ILE 169 HD13 -0.22 -0.01 -0.16 -0.04 0.88 0.45 2amoA1 PHE 170 H -0.73 0.55 0.33 -0.55 8.34 7.94 2amoA1 PHE 170 HA -0.16 0.24 0.91 -0.75 4.62 4.85 2amoA1 PHE 170 HB2 -0.08 0.01 -0.09 -0.04 3.15 2.95 2amoA1 PHE 170 HB3 -0.04 -0.02 -0.12 -0.04 3.06 2.84 2amoA1 PHE 170 HD2 -0.05 -0.02 -0.37 -0.04 7.28 6.80 2amoA1 PHE 170 HE2 0.06 -0.06 -0.11 -0.04 7.38 7.23 2amoA1 PHE 170 HZ 0.16 0.01 -0.07 -0.04 7.32 7.38 2amoA1 ARG 171 H 0.12 0.59 0.31 -0.55 8.46 8.92 2amoA1 ARG 171 HA -0.11 0.09 0.86 -0.75 4.34 4.43 2amoA1 ARG 171 HB2 -0.15 -0.02 -0.17 -0.04 1.90 1.52 2amoA1 ARG 171 HB3 0.12 -0.02 -0.04 -0.04 1.80 1.83 2amoA1 ARG 171 HG2 0.02 0.11 -0.29 -0.04 1.67 1.47 2amoA1 ARG 171 HG3 -0.07 0.03 -0.69 -0.04 1.67 0.90 2amoA1 ARG 171 HD2 0.07 0.25 -0.40 -0.04 3.22 3.10 2amoA1 ARG 171 HD3 0.13 -0.04 -0.27 -0.04 3.22 3.00 2amoA1 MET 172 H 0.01 0.17 0.09 -0.55 8.47 8.19 2amoA1 MET 172 HA 0.04 0.19 0.84 -0.75 4.52 4.84 2amoA1 MET 172 HB2 0.02 -0.03 0.04 -0.04 2.15 2.13 2amoA1 MET 172 HB3 0.03 0.15 0.02 -0.04 2.03 2.18 2amoA1 MET 172 HG2 0.14 -0.06 -0.14 -0.04 2.63 2.53 2amoA1 MET 172 HG3 0.08 -0.10 -0.06 -0.04 2.56 2.43 2amoA1 MET 172 HE3 0.00 0.02 -0.31 -0.04 2.10 1.77 2amoA1 LYS 173 H 0.02 0.52 0.10 -0.55 8.42 8.50 2amoA1 LYS 173 HA 0.03 0.02 0.32 -0.75 4.32 3.93 2amoA1 LYS 173 HB2 0.02 0.30 0.28 -0.04 1.87 2.43 2amoA1 LYS 173 HB3 0.01 -0.03 0.22 -0.04 1.79 1.96 2amoA1 LYS 173 HG2 0.01 -0.00 -0.35 -0.04 1.46 1.08 2amoA1 LYS 173 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.41 2amoA1 LYS 173 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 2amoA1 LYS 173 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2amoA1 LYS 173 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 2amoA1 LYS 173 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2amoA1 GLY 174 H 0.02 0.18 0.12 -0.55 8.43 8.20 2amoA1 GLY 174 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2amoA1 GLY 174 HA3 0.01 0.18 0.87 -0.51 4.01 4.55 2amoA1 ASP 175 H 0.01 0.61 -0.20 -0.55 8.40 8.27 2amoA1 ASP 175 HA -0.01 0.01 0.65 -0.75 4.63 4.52 2amoA1 ASP 175 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 2amoA1 ASP 175 HB3 -0.04 0.17 0.05 -0.04 2.70 2.84 2amoA1 GLU 176 H -0.01 0.06 0.21 -0.55 8.60 8.32 2amoA1 GLU 176 HA 0.03 0.12 0.53 -0.75 4.29 4.21 2amoA1 GLU 176 HB2 0.01 0.01 0.11 -0.04 2.09 2.19 2amoA1 GLU 176 HB3 0.01 -0.04 0.14 -0.04 1.99 2.05 2amoA1 GLU 176 HG2 0.04 0.03 -0.12 -0.04 2.34 2.24 2amoA1 GLU 176 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2amoA1 GLN 177 H -0.03 0.02 0.11 -0.55 8.47 8.02 2amoA1 GLN 177 HA -0.01 0.22 0.83 -0.75 4.36 4.66 2amoA1 GLN 177 HB2 -0.05 -0.08 0.09 -0.04 2.15 2.07 2amoA1 GLN 177 HB3 -0.08 0.14 0.06 -0.04 2.02 2.11 2amoA1 GLN 177 HG2 0.04 0.07 -0.03 -0.04 2.40 2.44 2amoA1 GLN 177 HG3 0.01 -0.11 -0.12 -0.04 2.39 2.13 2amoA1 GLN 177 HE21 0.03 0.04 0.01 -0.04 6.97 7.00 2amoA1 GLN 177 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 2amoA1 PRO 178 HA -0.33 0.03 0.58 -0.51 4.44 4.20 2amoA1 PRO 178 HB2 -0.88 0.05 -0.10 -0.04 2.28 1.30 2amoA1 PRO 178 HB3 -1.11 -0.03 -0.23 -0.04 2.02 0.60 2amoA1 PRO 178 HG2 -0.65 0.03 -0.15 -0.04 2.03 1.22 2amoA1 PRO 178 HG3 -2.20 0.02 -0.09 -0.04 2.03 -0.29 2amoA1 PRO 178 HD2 -0.25 0.08 0.16 -0.04 3.68 3.64 2amoA1 PRO 178 HD3 -0.34 0.17 0.08 -0.04 3.65 3.52 2amoA1 VAL 179 H -0.55 0.69 0.43 -0.55 8.24 8.27 2amoA1 VAL 179 HA -0.33 0.21 0.90 -0.75 4.13 4.16 2amoA1 VAL 179 HB -0.67 0.03 0.10 -0.04 2.12 1.54 2amoA1 VAL 179 HG13 -0.27 0.00 -0.07 -0.04 0.97 0.59 2amoA1 VAL 179 HG23 -0.68 -0.02 -0.01 -0.04 0.95 0.20 2amoA1 TRP 180 H -0.70 0.21 0.21 -0.55 7.97 7.14 2amoA1 TRP 180 HA -0.41 0.41 1.10 -0.75 4.62 4.97 2amoA1 TRP 180 HB2 -0.20 -0.00 -0.01 -0.04 3.23 2.98 2amoA1 TRP 180 HB3 -0.27 -0.00 -0.11 -0.04 3.23 2.80 2amoA1 TRP 180 HD1 -0.17 0.02 -0.03 -0.04 7.22 7.00 2amoA1 TRP 180 HE1 -0.02 0.38 0.00 -0.04 10.20 10.52 2amoA1 TRP 180 HE3 0.07 -0.03 -0.38 -0.04 7.59 7.21 2amoA1 TRP 180 HZ2 0.06 0.10 -0.19 -0.04 7.44 7.37 2amoA1 TRP 180 HZ3 0.27 -0.07 -0.06 -0.04 7.13 7.23 2amoA1 TRP 180 HH2 0.11 0.01 -0.04 -0.04 7.19 7.23 2amoA1 TYR 181 H 0.26 0.62 0.25 -0.55 8.29 8.86 2amoA1 TYR 181 HA -0.07 0.09 0.71 -0.75 4.56 4.53 2amoA1 TYR 181 HB2 0.11 -0.05 0.08 -0.04 3.06 3.16 2amoA1 TYR 181 HB3 0.14 0.09 0.03 -0.04 2.98 3.20 2amoA1 TYR 181 HD2 -0.06 0.00 -0.06 -0.04 7.15 6.99 2amoA1 TYR 181 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.65 2amoA1 GLU 182 H 0.40 0.12 0.10 -0.55 8.60 8.68 2amoA1 GLU 182 HA 0.38 0.05 0.53 -0.75 4.29 4.50 2amoA1 GLU 182 HB2 0.57 -0.00 0.10 -0.04 2.09 2.71 2amoA1 GLU 182 HB3 0.30 -0.01 -0.02 -0.04 1.99 2.22 2amoA1 GLU 182 HG2 0.25 -0.02 -0.02 -0.04 2.34 2.51 2amoA1 GLU 182 HG3 0.25 0.06 0.03 -0.04 2.34 2.64 2amoA1 LEU 183 H 0.18 0.18 0.11 -0.55 8.37 8.30 2amoA1 LEU 183 HA 0.06 0.16 0.67 -0.75 4.35 4.49 2amoA1 LEU 183 HB2 0.05 -0.03 0.07 -0.04 1.64 1.70 2amoA1 LEU 183 HB3 -0.04 0.06 -0.09 -0.04 1.64 1.52 2amoA1 LEU 183 HG 0.13 -0.05 0.01 -0.04 1.64 1.69 2amoA1 LEU 183 HD13 -0.01 0.06 -0.03 -0.04 0.93 0.91 2amoA1 LEU 183 HD23 0.10 0.00 -0.08 -0.04 0.89 0.87 2amoA1 PRO 184 HA -0.02 0.05 0.45 -0.51 4.44 4.42 2amoA1 PRO 184 HB2 -0.20 -0.06 0.11 -0.04 2.28 2.09 2amoA1 PRO 184 HB3 -0.09 0.05 0.09 -0.04 2.02 2.03 2amoA1 PRO 184 HG2 -0.51 0.05 0.07 -0.04 2.03 1.59 2amoA1 PRO 184 HG3 -0.09 0.08 0.06 -0.04 2.03 2.03 2amoA1 PRO 184 HD2 -0.75 0.07 0.18 -0.04 3.68 3.14 2amoA1 PRO 184 HD3 -0.43 0.27 0.27 -0.04 3.65 3.72 2amoA1 ARG 185 H 0.01 0.16 0.20 -0.55 8.46 8.28 2amoA1 ARG 185 HA -0.00 0.10 0.38 -0.75 4.34 4.06 2amoA1 ARG 185 HB2 0.01 -0.02 0.07 -0.04 1.90 1.93 2amoA1 ARG 185 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 2amoA1 ARG 185 HG2 0.05 0.04 0.14 -0.04 1.67 1.85 2amoA1 ARG 185 HG3 0.04 -0.01 0.07 -0.04 1.67 1.73 2amoA1 ARG 185 HD2 0.05 0.02 0.03 -0.04 3.22 3.28 2amoA1 ARG 185 HD3 0.08 -0.03 0.05 -0.04 3.22 3.28 2amoA1 SER 186 H -0.04 0.01 -0.45 -0.55 8.46 7.43 2amoA1 SER 186 HA -0.02 0.17 0.46 -0.75 4.49 4.35 2amoA1 SER 186 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 2amoA1 SER 186 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85 2amoA1 LEU 187 H -0.08 0.36 -0.36 -0.55 8.37 7.74 2amoA1 LEU 187 HA -0.06 0.13 0.59 -0.75 4.35 4.26 2amoA1 LEU 187 HB2 -0.20 -0.01 0.07 -0.04 1.64 1.46 2amoA1 LEU 187 HB3 -0.14 0.01 -0.10 -0.04 1.64 1.37 2amoA1 LEU 187 HG -0.08 0.02 -0.02 -0.04 1.64 1.52 2amoA1 LEU 187 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 2amoA1 LEU 187 HD23 -0.31 -0.01 0.01 -0.04 0.89 0.54 2amoA1 VAL 188 H -0.04 0.12 -0.24 -0.55 8.24 7.54 2amoA1 VAL 188 HA -0.01 0.10 0.66 -0.75 4.13 4.13 2amoA1 VAL 188 HB 0.01 0.03 0.08 -0.04 2.12 2.20 2amoA1 VAL 188 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 2amoA1 VAL 188 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.77 2amoA1 ILE 189 H 0.02 0.17 0.15 -0.55 8.25 8.04 2amoA1 ILE 189 HA -0.00 0.14 0.54 -0.75 4.18 4.10 2amoA1 ILE 189 HB 0.03 -0.08 0.12 -0.04 1.89 1.92 2amoA1 ILE 189 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.39 2amoA1 ILE 189 HG13 -0.00 0.03 -0.10 -0.04 1.21 1.10 2amoA1 ILE 189 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.71 2amoA1 ILE 189 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 2amoA1 GLU 190 H -0.02 0.26 0.21 -0.55 8.60 8.51 2amoA1 GLU 190 HA 0.02 0.09 0.77 -0.75 4.29 4.42 2amoA1 GLU 190 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.00 2amoA1 GLU 190 HB3 0.00 -0.06 -0.12 -0.04 1.99 1.77 2amoA1 GLU 190 HG2 0.11 -0.05 -0.23 -0.04 2.34 2.13 2amoA1 GLU 190 HG3 0.05 0.12 -0.36 -0.04 2.34 2.11 2amoA1 VAL 191 H -0.07 0.33 0.12 -0.55 8.24 8.08 2amoA1 VAL 191 HA -0.15 0.24 0.84 -0.75 4.13 4.32 2amoA1 VAL 191 HB -0.60 -0.03 0.01 -0.04 2.12 1.46 2amoA1 VAL 191 HG13 -0.31 0.00 -0.31 -0.04 0.97 0.32 2amoA1 VAL 191 HG23 -0.56 -0.00 -0.31 -0.04 0.95 0.05 2amoA1 PRO 192 HA -0.03 0.16 0.71 -0.51 4.44 4.77 2amoA1 PRO 192 HB2 0.01 0.05 -0.04 -0.04 2.28 2.25 2amoA1 PRO 192 HB3 -0.02 -0.00 0.04 -0.04 2.02 1.99 2amoA1 PRO 192 HG2 -0.01 0.01 0.06 -0.04 2.03 2.04 2amoA1 PRO 192 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 2amoA1 PRO 192 HD2 -0.08 0.14 0.19 -0.04 3.68 3.89 2amoA1 PRO 192 HD3 -0.06 0.13 0.04 -0.04 3.65 3.72 2amoA1 ILE 193 H 0.06 0.73 0.20 -0.55 8.25 8.69 2amoA1 ILE 193 HA 0.10 0.13 0.71 -0.75 4.18 4.36 2amoA1 ILE 193 HB 0.20 -0.06 0.01 -0.04 1.89 2.00 2amoA1 ILE 193 HG12 0.10 0.03 -0.36 -0.04 1.49 1.21 2amoA1 ILE 193 HG13 0.12 -0.07 -0.19 -0.04 1.21 1.03 2amoA1 ILE 193 HG23 0.16 -0.01 -0.27 -0.04 0.93 0.77 2amoA1 ILE 193 HD13 0.16 0.01 -0.26 -0.04 0.88 0.75 2amoA1 THR 194 H 0.13 0.25 0.17 -0.55 8.28 8.28 2amoA1 THR 194 HA 0.22 0.13 0.71 -0.75 4.39 4.70 2amoA1 THR 194 HB 0.15 -0.01 0.04 -0.04 4.32 4.47 2amoA1 THR 194 HG23 0.11 0.00 -0.24 -0.04 1.22 1.06 2amoA1 HIS 195 H 0.09 0.26 0.13 -0.55 8.41 8.35 2amoA1 HIS 195 HA -0.37 0.22 0.95 -0.75 4.63 4.67 2amoA1 HIS 195 HB2 -0.76 0.01 -0.05 -0.04 3.26 2.42 2amoA1 HIS 195 HB3 -0.12 0.17 0.19 -0.04 3.20 3.40 2amoA1 HIS 195 HD2 -0.44 0.07 -0.01 -0.04 6.97 6.54 2amoA1 HIS 195 HE1 -0.11 0.06 0.02 -0.04 7.75 7.68 2amoA1 PRO 196 HA -0.70 0.13 0.36 -0.51 4.44 3.72 2amoA1 PRO 196 HB2 -0.28 0.04 -0.02 -0.04 2.28 1.98 2amoA1 PRO 196 HB3 -0.92 0.07 0.09 -0.04 2.02 1.22 2amoA1 PRO 196 HG2 -0.41 -0.08 0.09 -0.04 2.03 1.58 2amoA1 PRO 196 HG3 -0.45 0.07 0.05 -0.04 2.03 1.66 2amoA1 PRO 196 HD2 -1.31 0.06 0.20 -0.04 3.68 2.59 2amoA1 PRO 196 HD3 -1.06 0.22 0.14 -0.04 3.65 2.91 2amoA1 ASP 197 H 0.46 -0.02 -0.15 -0.55 8.40 8.14 2amoA1 ASP 197 HA -0.01 0.28 0.97 -0.75 4.63 5.13 2amoA1 ASP 197 HB2 0.08 -0.04 0.03 -0.04 2.71 2.74 2amoA1 ASP 197 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 2amoA1 ILE 198 H -0.09 -0.02 -0.10 -0.55 8.25 7.50 2amoA1 ILE 198 HA -0.07 0.18 0.89 -0.75 4.18 4.42 2amoA1 ILE 198 HB -0.37 -0.04 0.13 -0.04 1.89 1.56 2amoA1 ILE 198 HG12 -0.17 0.11 -0.04 -0.04 1.49 1.35 2amoA1 ILE 198 HG13 -0.50 -0.14 -0.12 -0.04 1.21 0.42 2amoA1 ILE 198 HG23 0.00 -0.04 -0.08 -0.04 0.93 0.77 2amoA1 ILE 198 HD13 -0.36 0.02 0.00 -0.04 0.88 0.50 2amoA1 GLU 199 H -0.00 0.24 0.18 -0.55 8.60 8.47 2amoA1 GLU 199 HA 0.05 0.17 0.47 -0.75 4.29 4.22 2amoA1 GLU 199 HB2 0.01 0.07 0.10 -0.04 2.09 2.24 2amoA1 GLU 199 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 2amoA1 GLU 199 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 2amoA1 GLU 199 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 2amoA1 ALA 200 H 0.02 0.11 -0.06 -0.55 8.40 7.93 2amoA1 ALA 200 HA 0.02 0.12 0.43 -0.75 4.34 4.16 2amoA1 ALA 200 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 2amoA1 PHE 201 H 0.18 0.18 -0.50 -0.55 8.34 7.65 2amoA1 PHE 201 HA 0.02 0.03 0.25 -0.75 4.62 4.16 2amoA1 PHE 201 HB2 0.01 0.03 0.04 -0.04 3.15 3.19 2amoA1 PHE 201 HB3 0.08 -0.00 -0.01 -0.04 3.06 3.08 2amoA1 PHE 201 HD2 0.04 0.08 -0.17 -0.04 7.28 7.19 2amoA1 PHE 201 HE2 0.08 -0.01 -0.13 -0.04 7.38 7.28 2amoA1 PHE 201 HZ 0.07 -0.06 -0.06 -0.04 7.32 7.23 2amoA1 SER 202 H 0.13 0.29 -0.38 -0.55 8.46 7.96 2amoA1 SER 202 HA 0.14 0.22 0.61 -0.75 4.49 4.71 2amoA1 SER 202 HB2 0.07 -0.00 0.14 -0.04 3.95 4.12 2amoA1 SER 202 HB3 0.12 -0.01 0.08 -0.04 3.93 4.08 2amoA1 ASP 203 H -0.00 0.58 -0.23 -0.55 8.40 8.20 2amoA1 ASP 203 HA 0.01 0.08 0.44 -0.75 4.63 4.40 2amoA1 ASP 203 HB2 -0.04 0.09 0.08 -0.04 2.71 2.80 2amoA1 ASP 203 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 2amoA1 LEU 204 H -0.08 0.27 -0.30 -0.55 8.37 7.71 2amoA1 LEU 204 HA -0.04 0.05 0.40 -0.75 4.35 4.00 2amoA1 LEU 204 HB2 -0.14 0.12 0.09 -0.04 1.64 1.67 2amoA1 LEU 204 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.49 2amoA1 LEU 204 HG -0.33 0.02 0.01 -0.04 1.64 1.29 2amoA1 LEU 204 HD13 -0.78 -0.01 -0.02 -0.04 0.93 0.08 2amoA1 LEU 204 HD23 -0.14 0.00 -0.12 -0.04 0.89 0.59 2amoA1 GLU 205 H 0.02 0.26 -0.51 -0.55 8.60 7.83 2amoA1 GLU 205 HA 0.04 0.07 0.29 -0.75 4.29 3.94 2amoA1 GLU 205 HB2 0.07 0.12 -0.07 -0.04 2.09 2.17 2amoA1 GLU 205 HB3 0.07 -0.09 0.17 -0.04 1.99 2.10 2amoA1 GLU 205 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 2amoA1 GLU 205 HG3 0.03 0.12 -0.15 -0.04 2.34 2.30 2amoA1 LEU 206 H 0.06 0.09 -0.08 -0.55 8.37 7.90 2amoA1 LEU 206 HA 0.03 0.18 0.73 -0.75 4.35 4.53 2amoA1 LEU 206 HB2 0.13 -0.01 0.05 -0.04 1.64 1.77 2amoA1 LEU 206 HB3 0.08 0.00 -0.00 -0.04 1.64 1.68 2amoA1 LEU 206 HG 0.04 -0.04 -0.15 -0.04 1.64 1.45 2amoA1 LEU 206 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 2amoA1 LEU 206 HD23 0.12 0.03 -0.07 -0.04 0.89 0.94 2amoA1 LYS 207 H -0.32 0.33 0.22 -0.55 8.42 8.09 2amoA1 LYS 207 HA -0.02 0.24 0.57 -0.75 4.32 4.36 2amoA1 LYS 207 HB2 -0.12 -0.01 -0.16 -0.04 1.87 1.54 2amoA1 LYS 207 HB3 -0.18 0.06 -0.20 -0.04 1.79 1.43 2amoA1 LYS 207 HG2 -0.95 0.01 -0.17 -0.04 1.46 0.31 2amoA1 LYS 207 HG3 -0.59 -0.03 -0.34 -0.04 1.46 0.46 2amoA1 LYS 207 HD2 -0.13 -0.02 -0.20 -0.04 1.69 1.30 2amoA1 LYS 207 HD3 -0.17 0.03 -0.18 -0.04 1.68 1.33 2amoA1 LYS 207 HE2 -0.20 -0.01 -0.10 -0.04 2.99 2.64 2amoA1 LYS 207 HE3 -0.35 -0.03 -0.12 -0.04 2.99 2.45 2amoA1 TRP 208 H 0.10 0.50 0.24 -0.55 7.97 8.26 2amoA1 TRP 208 HA 0.17 0.07 0.59 -0.75 4.62 4.69 2amoA1 TRP 208 HB2 -0.05 -0.03 -0.24 -0.04 3.23 2.87 2amoA1 TRP 208 HB3 0.03 0.07 -0.04 -0.04 3.23 3.24 2amoA1 TRP 208 HD1 -0.57 0.22 -0.08 -0.04 7.22 6.75 2amoA1 TRP 208 HE1 -0.59 0.00 -0.05 -0.04 10.20 9.52 2amoA1 TRP 208 HE3 0.04 0.22 0.15 -0.04 7.59 7.96 2amoA1 TRP 208 HZ2 0.18 0.00 0.04 -0.04 7.44 7.62 2amoA1 TRP 208 HZ3 -0.01 0.05 0.02 -0.04 7.13 7.14 2amoA1 TRP 208 HH2 0.44 -0.01 0.05 -0.04 7.19 7.63 2amoA1 TYR 209 H -0.97 0.06 0.07 -0.55 8.29 6.91 2amoA1 TYR 209 HA -0.05 0.14 0.60 -0.75 4.56 4.50 2amoA1 TYR 209 HB2 -0.11 0.05 0.07 -0.04 3.06 3.02 2amoA1 TYR 209 HB3 -0.33 -0.03 0.01 -0.04 2.98 2.60 2amoA1 TYR 209 HD2 -0.87 -0.02 -0.15 -0.04 7.15 6.06 2amoA1 TYR 209 HE2 -0.44 -0.07 -0.08 -0.04 6.85 6.22 2amoA1 GLY 210 H 0.17 0.62 0.23 -0.55 8.43 8.90 2amoA1 GLY 210 HA2 0.41 0.09 0.44 -0.51 4.01 4.44 2amoA1 GLY 210 HA3 0.16 0.04 0.23 -0.51 4.01 3.93 2amoA1 VAL 211 H 0.35 0.08 -0.12 -0.55 8.24 8.00 2amoA1 VAL 211 HA 0.12 0.29 0.91 -0.75 4.13 4.70 2amoA1 VAL 211 HB 0.09 -0.10 -0.01 -0.04 2.12 2.06 2amoA1 VAL 211 HG13 0.05 0.04 -0.19 -0.04 0.97 0.82 2amoA1 VAL 211 HG23 0.11 0.02 -0.23 -0.04 0.95 0.80 2amoA1 PRO 212 HA 0.15 0.07 0.65 -0.51 4.44 4.80 2amoA1 PRO 212 HB2 -0.20 -0.01 -0.01 -0.04 2.28 2.02 2amoA1 PRO 212 HB3 -0.52 -0.02 -0.02 -0.04 2.02 1.42 2amoA1 PRO 212 HG2 -0.31 -0.00 0.07 -0.04 2.03 1.75 2amoA1 PRO 212 HG3 -0.93 -0.02 -0.16 -0.04 2.03 0.88 2amoA1 PRO 212 HD2 -0.19 0.29 0.12 -0.04 3.68 3.86 2amoA1 PRO 212 HD3 -0.83 0.10 -0.11 -0.04 3.65 2.77 2amoA1 ILE 213 H -0.11 0.14 0.07 -0.55 8.25 7.80 2amoA1 ILE 213 HA -0.23 0.42 1.06 -0.75 4.18 4.67 2amoA1 ILE 213 HB -0.16 -0.29 0.17 -0.04 1.89 1.56 2amoA1 ILE 213 HG12 -0.01 0.14 -0.29 -0.04 1.49 1.28 2amoA1 ILE 213 HG13 -0.04 -0.06 -0.57 -0.04 1.21 0.50 2amoA1 ILE 213 HG23 -0.29 0.03 -0.26 -0.04 0.93 0.36 2amoA1 ILE 213 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2amoA1 ILE 214 H -0.60 0.27 0.15 -0.55 8.25 7.52 2amoA1 ILE 214 HA -0.47 0.17 0.69 -0.75 4.18 3.82 2amoA1 ILE 214 HB -1.34 0.03 0.14 -0.04 1.89 0.68 2amoA1 ILE 214 HG12 -0.36 0.01 0.01 -0.04 1.49 1.11 2amoA1 ILE 214 HG13 -0.34 -0.05 -0.03 -0.04 1.21 0.75 2amoA1 ILE 214 HG23 -0.25 -0.01 -0.05 -0.04 0.93 0.59 2amoA1 ILE 214 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 2amoA1 SER 215 H -0.23 0.76 0.29 -0.55 8.46 8.74 2amoA1 SER 215 HA -0.12 0.13 0.91 -0.75 4.49 4.66 2amoA1 SER 215 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.90 2amoA1 SER 215 HB3 -0.12 -0.04 -0.20 -0.04 3.93 3.52 2amoA1 ASP 216 H -0.01 0.02 0.14 -0.55 8.40 8.00 2amoA1 ASP 216 HA 0.11 0.33 0.92 -0.75 4.63 5.24 2amoA1 ASP 216 HB2 0.10 0.00 0.16 -0.04 2.71 2.94 2amoA1 ASP 216 HB3 0.14 0.24 -0.05 -0.04 2.70 2.98 2amoA1 MET 217 H 0.10 0.05 -0.20 -0.55 8.47 7.88 2amoA1 MET 217 HA 0.23 0.22 1.04 -0.75 4.52 5.26 2amoA1 MET 217 HB2 0.25 -0.05 -0.04 -0.04 2.15 2.27 2amoA1 MET 217 HB3 0.35 0.03 -0.09 -0.04 2.03 2.28 2amoA1 MET 217 HG2 0.38 0.08 -0.20 -0.04 2.63 2.85 2amoA1 MET 217 HG3 0.26 -0.10 -0.20 -0.04 2.56 2.48 2amoA1 MET 217 HE3 0.04 -0.00 -0.31 -0.04 2.10 1.78 2amoA1 LYS 218 H 0.26 0.56 0.23 -0.55 8.42 8.91 2amoA1 LYS 218 HA 0.21 0.31 0.78 -0.75 4.32 4.87 2amoA1 LYS 218 HB2 0.18 0.04 -0.07 -0.04 1.87 1.97 2amoA1 LYS 218 HB3 0.24 -0.00 -0.02 -0.04 1.79 1.96 2amoA1 LYS 218 HG2 0.21 -0.04 -0.61 -0.04 1.46 0.97 2amoA1 LYS 218 HG3 0.19 -0.04 -0.44 -0.04 1.46 1.14 2amoA1 LYS 218 HD2 0.17 0.03 -0.15 -0.04 1.69 1.70 2amoA1 LYS 218 HD3 0.38 -0.06 -0.22 -0.04 1.68 1.74 2amoA1 LYS 218 HE2 0.15 -0.05 -0.18 -0.04 2.99 2.87 2amoA1 LYS 218 HE3 0.10 0.05 -0.09 -0.04 2.99 3.01 2amoA1 LEU 219 H 0.20 0.61 0.07 -0.55 8.37 8.70 2amoA1 LEU 219 HA -0.14 0.30 1.07 -0.75 4.35 4.83 2amoA1 LEU 219 HB2 -0.04 0.05 -0.10 -0.04 1.64 1.51 2amoA1 LEU 219 HB3 0.08 0.05 0.12 -0.04 1.64 1.85 2amoA1 LEU 219 HG -0.19 -0.11 -0.40 -0.04 1.64 0.90 2amoA1 LEU 219 HD13 -0.77 0.05 -0.19 -0.04 0.93 -0.03 2amoA1 LEU 219 HD23 -0.20 -0.00 -0.14 -0.04 0.89 0.51 2amoA1 GLU 220 H 0.01 0.63 0.25 -0.55 8.60 8.94 2amoA1 GLU 220 HA -0.13 0.27 0.88 -0.75 4.29 4.56 2amoA1 GLU 220 HB2 0.20 0.00 0.11 -0.04 2.09 2.36 2amoA1 GLU 220 HB3 -0.12 -0.10 -0.13 -0.04 1.99 1.60 2amoA1 GLU 220 HG2 -0.40 0.02 -0.22 -0.04 2.34 1.69 2amoA1 GLU 220 HG3 0.07 0.04 -0.21 -0.04 2.34 2.20 2amoA1 VAL 221 H -0.07 0.67 0.19 -0.55 8.24 8.48 2amoA1 VAL 221 HA -0.31 0.12 0.82 -0.75 4.13 4.00 2amoA1 VAL 221 HB -0.25 0.01 0.03 -0.04 2.12 1.86 2amoA1 VAL 221 HG13 -1.05 -0.00 -0.13 -0.04 0.97 -0.25 2amoA1 VAL 221 HG23 -0.30 0.03 -0.38 -0.04 0.95 0.26 2amoA1 GLY 222 H -0.28 0.21 0.04 -0.55 8.43 7.85 2amoA1 GLY 222 HA2 0.16 0.10 0.13 -0.51 4.01 3.89 2amoA1 GLY 222 HA3 0.20 0.05 0.27 -0.51 4.01 4.01 2amoA1 GLY 223 H -0.02 0.07 -0.38 -0.55 8.43 7.55 2amoA1 GLY 223 HA2 0.04 0.00 0.22 -0.51 4.01 3.76 2amoA1 GLY 223 HA3 0.14 0.16 0.60 -0.51 4.01 4.40 2amoA1 ILE 224 H 0.04 0.49 -0.39 -0.55 8.25 7.84 2amoA1 ILE 224 HA -0.01 0.15 0.74 -0.75 4.18 4.31 2amoA1 ILE 224 HB 0.17 0.07 0.11 -0.04 1.89 2.19 2amoA1 ILE 224 HG12 -0.20 0.07 -0.10 -0.04 1.49 1.21 2amoA1 ILE 224 HG13 -0.61 -0.07 -0.06 -0.04 1.21 0.43 2amoA1 ILE 224 HG23 -0.43 0.00 -0.13 -0.04 0.93 0.33 2amoA1 ILE 224 HD13 -0.18 0.00 -0.07 -0.04 0.88 0.59 2amoA1 HIS 225 H 0.08 0.23 0.15 -0.55 8.41 8.32 2amoA1 HIS 225 HA 0.03 0.23 0.85 -0.75 4.63 4.99 2amoA1 HIS 225 HB2 -0.06 -0.03 0.19 -0.04 3.26 3.32 2amoA1 HIS 225 HB3 -0.00 0.01 -0.08 -0.04 3.20 3.09 2amoA1 HIS 225 HD2 -0.04 0.09 0.03 -0.04 6.97 7.01 2amoA1 HIS 225 HE1 -0.07 -0.01 -0.12 -0.04 7.75 7.50 2amoA1 TYR 226 H 0.26 0.80 0.22 -0.55 8.29 9.01 2amoA1 TYR 226 HA 0.08 0.07 0.66 -0.75 4.56 4.62 2amoA1 TYR 226 HB2 0.03 0.03 0.22 -0.04 3.06 3.29 2amoA1 TYR 226 HB3 0.07 0.09 -0.02 -0.04 2.98 3.09 2amoA1 TYR 226 HD2 -0.01 0.30 -0.01 -0.04 7.15 7.39 2amoA1 TYR 226 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.70 2amoA1 ASN 227 H 0.11 0.25 0.10 -0.55 8.53 8.44 2amoA1 ASN 227 HA 0.16 0.00 0.32 -0.75 4.76 4.49 2amoA1 ASN 227 HB2 0.10 0.04 0.05 -0.04 2.88 3.03 2amoA1 ASN 227 HB3 0.09 -0.04 0.05 -0.04 2.79 2.85 2amoA1 ASN 227 HD21 0.08 0.40 0.15 -0.04 7.03 7.62 2amoA1 ASN 227 HD22 0.10 -0.03 -0.07 -0.04 7.74 7.70 2amoA1 ALA 228 H 0.19 0.10 -0.30 -0.55 8.40 7.85 2amoA1 ALA 228 HA 0.18 0.26 0.96 -0.75 4.34 4.98 2amoA1 ALA 228 HB3 0.12 -0.00 0.02 -0.04 1.41 1.50 2amoA1 ALA 229 H 0.20 0.28 -0.10 -0.55 8.40 8.23 2amoA1 ALA 229 HA 0.14 0.36 0.62 -0.75 4.34 4.71 2amoA1 ALA 229 HB3 0.16 -0.01 -0.04 -0.04 1.41 1.48 2amoA1 PRO 230 HA -0.15 0.26 0.61 -0.51 4.44 4.65 2amoA1 PRO 230 HB2 -0.41 -0.04 0.02 -0.04 2.28 1.81 2amoA1 PRO 230 HB3 -0.19 0.00 0.02 -0.04 2.02 1.81 2amoA1 PRO 230 HG2 0.15 -0.03 0.03 -0.04 2.03 2.15 2amoA1 PRO 230 HG3 0.10 0.05 0.08 -0.04 2.03 2.22 2amoA1 PRO 230 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 2amoA1 PRO 230 HD3 0.29 0.09 -0.03 -0.04 3.65 3.96 2amoA1 PHE 231 H -0.56 0.46 0.36 -0.55 8.34 8.04 2amoA1 PHE 231 HA -0.05 0.31 1.13 -0.75 4.62 5.25 2amoA1 PHE 231 HB2 -0.31 0.02 0.13 -0.04 3.15 2.95 2amoA1 PHE 231 HB3 -0.17 0.03 -0.09 -0.04 3.06 2.79 2amoA1 PHE 231 HD2 -0.32 0.11 -0.22 -0.04 7.28 6.81 2amoA1 PHE 231 HE2 -0.35 -0.04 -0.11 -0.04 7.38 6.84 2amoA1 PHE 231 HZ -0.30 -0.05 -0.08 -0.04 7.32 6.85 2amoA1 ASN 232 H 0.05 0.47 0.37 -0.55 8.53 8.88 2amoA1 ASN 232 HA -0.08 0.02 0.83 -0.75 4.76 4.77 2amoA1 ASN 232 HB2 -0.05 0.23 0.08 -0.04 2.88 3.10 2amoA1 ASN 232 HB3 -0.01 -0.10 -0.38 -0.04 2.79 2.26 2amoA1 ASN 232 HD21 0.04 0.13 -0.28 -0.04 7.03 6.89 2amoA1 ASN 232 HD22 0.02 0.25 -0.21 -0.04 7.74 7.76 2amoA1 GLY 233 H -0.14 0.20 0.17 -0.55 8.43 8.12 2amoA1 GLY 233 HA2 -0.23 0.15 0.68 -0.51 4.01 4.09 2amoA1 GLY 233 HA3 -0.34 -0.03 0.36 -0.51 4.01 3.49 2amoA1 TRP 234 H -0.81 0.06 0.08 -0.55 7.97 6.75 2amoA1 TRP 234 HA -0.03 0.30 0.93 -0.75 4.62 5.07 2amoA1 TRP 234 HB2 0.05 0.05 0.04 -0.04 3.23 3.33 2amoA1 TRP 234 HB3 0.01 0.08 0.00 -0.04 3.23 3.29 2amoA1 TRP 234 HD1 0.05 0.30 -0.19 -0.04 7.22 7.35 2amoA1 TRP 234 HE1 0.08 -0.10 -0.11 -0.04 10.20 10.03 2amoA1 TRP 234 HE3 -0.03 0.09 -0.19 -0.04 7.59 7.43 2amoA1 TRP 234 HZ2 -0.23 -0.06 -0.04 -0.04 7.44 7.07 2amoA1 TRP 234 HZ3 -0.12 0.11 -0.02 -0.04 7.13 7.06 2amoA1 TRP 234 HH2 -0.94 0.00 -0.02 -0.04 7.19 6.19 2amoA1 TYR 235 H 0.39 0.31 0.15 -0.55 8.29 8.58 2amoA1 TYR 235 HA 0.06 0.13 0.65 -0.75 4.56 4.64 2amoA1 TYR 235 HB2 -0.02 0.19 0.11 -0.04 3.06 3.31 2amoA1 TYR 235 HB3 -0.12 -0.13 -0.13 -0.04 2.98 2.56 2amoA1 TYR 235 HD2 0.06 0.03 -0.04 -0.04 7.15 7.16 2amoA1 TYR 235 HE2 0.03 0.04 -0.20 -0.04 6.85 6.68 2amoA1 MET 236 H 0.25 0.24 0.14 -0.55 8.47 8.55 2amoA1 MET 236 HA 0.16 0.30 0.90 -0.75 4.52 5.11 2amoA1 MET 236 HB2 0.11 0.12 0.02 -0.04 2.15 2.36 2amoA1 MET 236 HB3 0.06 -0.04 0.20 -0.04 2.03 2.21 2amoA1 MET 236 HG2 0.04 -0.27 -0.04 -0.04 2.63 2.32 2amoA1 MET 236 HG3 0.10 0.16 -0.06 -0.04 2.56 2.72 2amoA1 MET 236 HE3 -0.04 0.01 0.01 -0.04 2.10 2.04 2amoA1 GLY 237 H 0.01 0.49 0.14 -0.55 8.43 8.52 2amoA1 GLY 237 HA2 -0.19 0.12 0.38 -0.51 4.01 3.80 2amoA1 GLY 237 HA3 -0.05 0.08 0.33 -0.51 4.01 3.86 2amoA1 THR 238 H -0.03 0.12 -0.22 -0.55 8.28 7.61 2amoA1 THR 238 HA -0.13 0.02 0.44 -0.75 4.39 3.96 2amoA1 THR 238 HB -0.20 0.03 0.07 -0.04 4.32 4.18 2amoA1 THR 238 HG23 -0.22 0.00 0.07 -0.04 1.22 1.03 2amoA1 GLU 239 H -0.10 0.69 -0.03 -0.55 8.60 8.61 2amoA1 GLU 239 HA -0.13 0.08 0.45 -0.75 4.29 3.94 2amoA1 GLU 239 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 2amoA1 GLU 239 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 2amoA1 GLU 239 HG2 0.00 0.05 0.08 -0.04 2.34 2.44 2amoA1 GLU 239 HG3 0.01 -0.05 0.15 -0.04 2.34 2.40 2amoA1 ILE 240 H -0.36 0.28 -0.24 -0.55 8.25 7.38 2amoA1 ILE 240 HA -0.83 0.11 0.79 -0.75 4.18 3.49 2amoA1 ILE 240 HB -0.50 0.06 0.12 -0.04 1.89 1.52 2amoA1 ILE 240 HG12 -1.43 0.03 -0.09 -0.04 1.49 -0.03 2amoA1 ILE 240 HG13 -0.95 -0.11 -0.08 -0.04 1.21 0.03 2amoA1 ILE 240 HG23 -0.79 0.02 -0.12 -0.04 0.93 -0.00 2amoA1 ILE 240 HD13 -1.00 0.04 -0.08 -0.04 0.88 -0.20 2amoA1 GLY 241 H -0.25 0.62 0.21 -0.55 8.43 8.46 2amoA1 GLY 241 HA2 -0.13 0.11 0.37 -0.51 4.01 3.85 2amoA1 GLY 241 HA3 -0.12 0.06 0.23 -0.51 4.01 3.66 2amoA1 ALA 242 H -0.17 0.43 -0.05 -0.55 8.40 8.06 2amoA1 ALA 242 HA -0.09 0.21 0.94 -0.75 4.34 4.64 2amoA1 ALA 242 HB3 -0.14 0.03 0.03 -0.04 1.41 1.28 2amoA1 ARG 243 H -0.18 0.06 -0.30 -0.55 8.46 7.48 2amoA1 ARG 243 HA -0.10 0.20 1.03 -0.75 4.34 4.72 2amoA1 ARG 243 HB2 -0.15 0.17 0.24 -0.04 1.90 2.12 2amoA1 ARG 243 HB3 -0.12 0.01 0.06 -0.04 1.80 1.71 2amoA1 ARG 243 HG2 -0.16 -0.01 -0.26 -0.04 1.67 1.21 2amoA1 ARG 243 HG3 -0.17 0.04 -0.03 -0.04 1.67 1.47 2amoA1 ARG 243 HD2 -0.13 0.30 -0.14 -0.04 3.22 3.21 2amoA1 ARG 243 HD3 -0.16 0.01 -0.06 -0.04 3.22 2.97 2amoA1 ASN 244 H -0.26 0.56 0.26 -0.55 8.53 8.55 2amoA1 ASN 244 HA -0.04 0.03 0.48 -0.75 4.76 4.48 2amoA1 ASN 244 HB2 -0.93 0.01 0.36 -0.04 2.88 2.28 2amoA1 ASN 244 HB3 -0.97 0.01 0.13 -0.04 2.79 1.92 2amoA1 ASN 244 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 2amoA1 ASN 244 HD22 -1.15 -0.06 0.02 -0.04 7.74 6.51 2amoA1 LEU 245 H -0.26 0.50 -0.02 -0.55 8.37 8.04 2amoA1 LEU 245 HA 0.10 0.15 0.74 -0.75 4.35 4.59 2amoA1 LEU 245 HB2 -0.11 0.10 0.07 -0.04 1.64 1.66 2amoA1 LEU 245 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2amoA1 LEU 245 HG -0.44 -0.02 -0.02 -0.04 1.64 1.12 2amoA1 LEU 245 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.74 2amoA1 LEU 245 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.83 2amoA1 ALA 246 H -0.06 0.05 -0.52 -0.55 8.40 7.33 2amoA1 ALA 246 HA 0.03 -0.01 0.85 -0.75 4.34 4.47 2amoA1 ALA 246 HB3 -0.03 0.06 -0.13 -0.04 1.41 1.27 2amoA1 ASP 247 H -0.02 0.63 0.03 -0.55 8.40 8.49 2amoA1 ASP 247 HA -0.02 0.08 0.43 -0.75 4.63 4.37 2amoA1 ASP 247 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 2amoA1 ASP 247 HB3 -0.02 -0.16 0.04 -0.04 2.70 2.52 2amoA1 GLU 248 H -0.01 0.16 0.20 -0.55 8.60 8.40 2amoA1 GLU 248 HA 0.02 0.14 0.40 -0.75 4.29 4.09 2amoA1 GLU 248 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.12 2amoA1 GLU 248 HB3 0.01 0.07 0.07 -0.04 1.99 2.09 2amoA1 GLU 248 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 2amoA1 GLU 248 HG3 0.00 -0.03 0.10 -0.04 2.34 2.38 2amoA1 LYS 249 H -0.01 -0.02 -0.26 -0.55 8.42 7.58 2amoA1 LYS 249 HA -0.01 0.28 0.82 -0.75 4.32 4.65 2amoA1 LYS 249 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.77 2amoA1 LYS 249 HB3 -0.02 0.02 0.12 -0.04 1.79 1.87 2amoA1 LYS 249 HG2 -0.01 0.08 0.01 -0.04 1.46 1.50 2amoA1 LYS 249 HG3 -0.01 -0.06 -0.14 -0.04 1.46 1.21 2amoA1 LYS 249 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 2amoA1 LYS 249 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 2amoA1 LYS 249 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2amoA1 LYS 249 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 2amoA1 ARG 250 H 0.00 0.23 -0.69 -0.55 8.46 7.45 2amoA1 ARG 250 HA -0.03 0.06 0.85 -0.75 4.34 4.46 2amoA1 ARG 250 HB2 0.05 -0.03 0.18 -0.04 1.90 2.06 2amoA1 ARG 250 HB3 0.14 0.20 0.35 -0.04 1.80 2.45 2amoA1 ARG 250 HG2 0.00 -0.16 -0.24 -0.04 1.67 1.23 2amoA1 ARG 250 HG3 0.02 0.01 -0.07 -0.04 1.67 1.58 2amoA1 ARG 250 HD2 0.02 0.14 0.09 -0.04 3.22 3.43 2amoA1 ARG 250 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 2amoA1 TYR 251 H 0.22 0.35 0.23 -0.55 8.29 8.54 2amoA1 TYR 251 HA 0.08 0.23 0.78 -0.75 4.56 4.90 2amoA1 TYR 251 HB2 0.10 0.00 0.31 -0.04 3.06 3.43 2amoA1 TYR 251 HB3 0.13 -0.03 0.05 -0.04 2.98 3.09 2amoA1 TYR 251 HD2 0.18 0.09 0.06 -0.04 7.15 7.44 2amoA1 TYR 251 HE2 0.27 -0.08 0.02 -0.04 6.85 7.01 2amoA1 ASP 252 H 0.12 0.06 -0.25 -0.55 8.40 7.78 2amoA1 ASP 252 HA 0.07 0.02 0.09 -0.75 4.63 4.05 2amoA1 ASP 252 HB2 0.04 0.09 -0.45 -0.04 2.71 2.35 2amoA1 ASP 252 HB3 0.06 0.18 0.20 -0.04 2.70 3.10 2amoA1 LYS 253 H 0.10 0.68 0.21 -0.55 8.42 8.86 2amoA1 LYS 253 HA 0.08 0.20 0.65 -0.75 4.32 4.50 2amoA1 LYS 253 HB2 0.08 0.05 0.03 -0.04 1.87 1.99 2amoA1 LYS 253 HB3 0.05 -0.11 0.13 -0.04 1.79 1.82 2amoA1 LYS 253 HG2 0.16 0.07 -0.05 -0.04 1.46 1.60 2amoA1 LYS 253 HG3 0.10 -0.03 0.00 -0.04 1.46 1.49 2amoA1 LYS 253 HD2 0.08 -0.07 0.01 -0.04 1.69 1.66 2amoA1 LYS 253 HD3 0.12 0.09 -0.22 -0.04 1.68 1.63 2amoA1 LYS 253 HE2 0.29 0.04 -0.03 -0.04 2.99 3.24 2amoA1 LYS 253 HE3 0.17 -0.00 -0.01 -0.04 2.99 3.11 2amoA1 LEU 254 H 0.10 0.20 -0.20 -0.55 8.37 7.92 2amoA1 LEU 254 HA 0.14 0.05 0.31 -0.75 4.35 4.10 2amoA1 LEU 254 HB2 0.17 0.04 0.08 -0.04 1.64 1.89 2amoA1 LEU 254 HB3 0.24 -0.04 0.01 -0.04 1.64 1.81 2amoA1 LEU 254 HG 0.05 0.13 0.09 -0.04 1.64 1.87 2amoA1 LEU 254 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 2amoA1 LEU 254 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.78 2amoA1 LYS 255 H 0.16 0.23 -0.11 -0.55 8.42 8.15 2amoA1 LYS 255 HA -0.01 0.04 0.39 -0.75 4.32 3.98 2amoA1 LYS 255 HB2 0.05 0.07 0.11 -0.04 1.87 2.06 2amoA1 LYS 255 HB3 -0.06 0.05 -0.02 -0.04 1.79 1.72 2amoA1 LYS 255 HG2 -0.28 -0.01 0.05 -0.04 1.46 1.18 2amoA1 LYS 255 HG3 0.21 -0.05 0.03 -0.04 1.46 1.60 2amoA1 LYS 255 HD2 0.07 0.01 0.03 -0.04 1.69 1.76 2amoA1 LYS 255 HD3 -0.01 0.04 0.02 -0.04 1.68 1.70 2amoA1 LYS 255 HE2 -0.08 0.00 0.03 -0.04 2.99 2.90 2amoA1 LYS 255 HE3 -0.04 0.03 0.02 -0.04 2.99 2.95 2amoA1 LYS 256 H 0.03 0.17 -0.24 -0.55 8.42 7.83 2amoA1 LYS 256 HA -0.04 0.05 0.40 -0.75 4.32 3.97 2amoA1 LYS 256 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 2amoA1 LYS 256 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 2amoA1 LYS 256 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 2amoA1 LYS 256 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 2amoA1 LYS 256 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 2amoA1 LYS 256 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2amoA1 LYS 256 HE2 0.03 0.04 0.04 -0.04 2.99 3.06 2amoA1 LYS 256 HE3 0.04 0.05 0.03 -0.04 2.99 3.07 2amoA1 VAL 257 H 0.01 0.64 -0.03 -0.55 8.24 8.32 2amoA1 VAL 257 HA -0.16 0.01 0.36 -0.75 4.13 3.58 2amoA1 VAL 257 HB 0.10 0.05 0.08 -0.04 2.12 2.32 2amoA1 VAL 257 HG13 0.22 -0.00 -0.11 -0.04 0.97 1.04 2amoA1 VAL 257 HG23 0.01 0.06 -0.02 -0.04 0.95 0.95 2amoA1 ALA 258 H 0.08 0.59 -0.24 -0.55 8.40 8.28 2amoA1 ALA 258 HA 0.10 -0.02 0.32 -0.75 4.34 3.98 2amoA1 ALA 258 HB3 0.05 0.03 0.00 -0.04 1.41 1.45 2amoA1 SER 259 H -0.06 0.39 -0.36 -0.55 8.46 7.89 2amoA1 SER 259 HA -0.08 0.06 0.49 -0.75 4.49 4.22 2amoA1 SER 259 HB2 -0.09 0.02 0.12 -0.04 3.95 3.96 2amoA1 SER 259 HB3 -0.07 0.12 0.20 -0.04 3.93 4.14 2amoA1 VAL 260 H -0.08 0.53 0.05 -0.55 8.24 8.20 2amoA1 VAL 260 HA -0.05 0.06 0.40 -0.75 4.13 3.78 2amoA1 VAL 260 HB -0.10 -0.13 -0.16 -0.04 2.12 1.69 2amoA1 VAL 260 HG13 -0.11 0.00 -0.04 -0.04 0.97 0.79 2amoA1 VAL 260 HG23 -0.27 0.09 0.02 -0.04 0.95 0.75 2amoA1 ILE 261 H -0.01 0.42 -0.47 -0.55 8.25 7.64 2amoA1 ILE 261 HA 0.00 0.04 0.65 -0.75 4.18 4.12 2amoA1 ILE 261 HB 0.04 -0.06 0.09 -0.04 1.89 1.92 2amoA1 ILE 261 HG12 0.07 0.26 0.08 -0.04 1.49 1.85 2amoA1 ILE 261 HG13 0.05 0.03 -0.25 -0.04 1.21 1.00 2amoA1 ILE 261 HG23 0.15 0.01 -0.04 -0.04 0.93 1.01 2amoA1 ILE 261 HD13 0.12 -0.05 -0.13 -0.04 0.88 0.77 2amoA1 GLY 262 H -0.02 0.38 -0.55 -0.55 8.43 7.69 2amoA1 GLY 262 HA2 -0.02 0.07 0.32 -0.51 4.01 3.87 2amoA1 GLY 262 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.86 2amoA1 ILE 263 H -0.02 0.69 0.16 -0.55 8.25 8.53 2amoA1 ILE 263 HA 0.01 0.14 0.90 -0.75 4.18 4.47 2amoA1 ILE 263 HB 0.07 -0.08 0.08 -0.04 1.89 1.92 2amoA1 ILE 263 HG12 0.06 0.16 0.04 -0.04 1.49 1.71 2amoA1 ILE 263 HG13 0.04 -0.01 -0.31 -0.04 1.21 0.88 2amoA1 ILE 263 HG23 0.05 0.03 -0.27 -0.04 0.93 0.70 2amoA1 ILE 263 HD13 0.20 -0.02 -0.04 -0.04 0.88 0.98 2amoA1 SER 264 H -0.01 0.11 0.14 -0.55 8.46 8.16 2amoA1 SER 264 HA -0.17 0.17 0.53 -0.75 4.49 4.26 2amoA1 SER 264 HB2 -0.02 0.10 0.11 -0.04 3.95 4.10 2amoA1 SER 264 HB3 -0.01 -0.09 0.10 -0.04 3.93 3.90 2amoA1 THR 265 H -0.41 0.23 0.06 -0.55 8.28 7.62 2amoA1 THR 265 HA -2.15 0.11 0.73 -0.75 4.39 2.33 2amoA1 THR 265 HB -1.84 -0.03 0.13 -0.04 4.32 2.55 2amoA1 THR 265 HG23 -0.79 0.03 -0.09 -0.04 1.22 0.33 2amoA1 ASN 266 H -0.28 0.05 -0.34 -0.55 8.53 7.41 2amoA1 ASN 266 HA -0.36 0.23 0.75 -0.75 4.76 4.62 2amoA1 ASN 266 HB2 -0.27 -0.05 0.09 -0.04 2.88 2.60 2amoA1 ASN 266 HB3 -1.47 0.04 -0.05 -0.04 2.79 1.27 2amoA1 ASN 266 HD21 -0.10 0.04 -0.00 -0.04 7.03 6.92 2amoA1 ASN 266 HD22 -0.09 0.00 -0.00 -0.04 7.74 7.61 2amoA1 TYR 267 H 0.12 0.10 0.01 -0.55 8.29 7.97 2amoA1 TYR 267 HA 0.13 0.29 1.00 -0.75 4.56 5.23 2amoA1 TYR 267 HB2 0.10 -0.04 -0.00 -0.04 3.06 3.07 2amoA1 TYR 267 HB3 0.08 -0.02 0.06 -0.04 2.98 3.06 2amoA1 TYR 267 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.12 2amoA1 TYR 267 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 2amoA1 ASN 268 H 0.22 0.26 0.17 -0.55 8.53 8.63 2amoA1 ASN 268 HA 0.08 0.06 0.52 -0.75 4.76 4.66 2amoA1 ASN 268 HB2 0.08 0.02 0.14 -0.04 2.88 3.08 2amoA1 ASN 268 HB3 0.01 0.04 0.05 -0.04 2.79 2.85 2amoA1 ASN 268 HD21 0.05 0.06 0.03 -0.04 7.03 7.12 2amoA1 ASN 268 HD22 0.04 0.02 0.04 -0.04 7.74 7.81 2amoA1 THR 269 H 0.15 0.09 -0.08 -0.55 8.28 7.90 2amoA1 THR 269 HA 0.05 0.13 0.37 -0.75 4.39 4.19 2amoA1 THR 269 HB 0.03 0.08 0.06 -0.04 4.32 4.45 2amoA1 THR 269 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 2amoA1 ASP 270 H 0.22 0.16 -0.73 -0.55 8.40 7.50 2amoA1 ASP 270 HA 0.11 0.19 0.62 -0.75 4.63 4.79 2amoA1 ASP 270 HB2 0.36 0.08 0.08 -0.04 2.71 3.19 2amoA1 ASP 270 HB3 0.22 0.04 0.05 -0.04 2.70 2.96 2amoA1 LEU 271 H 0.06 0.57 -0.11 -0.55 8.37 8.35 2amoA1 LEU 271 HA -0.12 0.01 0.37 -0.75 4.35 3.87 2amoA1 LEU 271 HB2 0.02 0.25 0.08 -0.04 1.64 1.94 2amoA1 LEU 271 HB3 -0.03 -0.14 0.20 -0.04 1.64 1.63 2amoA1 LEU 271 HG 0.01 0.11 -0.36 -0.04 1.64 1.36 2amoA1 LEU 271 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 2amoA1 LEU 271 HD23 -0.04 0.05 0.05 -0.04 0.89 0.91 2amoA1 TRP 272 H 0.17 0.16 -0.11 -0.55 7.97 7.64 2amoA1 TRP 272 HA 0.02 0.16 0.34 -0.75 4.62 4.39 2amoA1 TRP 272 HB2 0.02 0.03 -0.04 -0.04 3.23 3.20 2amoA1 TRP 272 HB3 0.03 0.16 0.09 -0.04 3.23 3.47 2amoA1 TRP 272 HD1 0.03 0.14 0.07 -0.04 7.22 7.42 2amoA1 TRP 272 HE1 -0.01 0.01 -0.34 -0.04 10.20 9.83 2amoA1 TRP 272 HE3 0.01 0.01 -0.39 -0.04 7.59 7.18 2amoA1 TRP 272 HZ2 -0.01 0.06 -0.06 -0.04 7.44 7.39 2amoA1 TRP 272 HZ3 -0.00 -0.07 -0.32 -0.04 7.13 6.70 2amoA1 TRP 272 HH2 -0.01 0.02 -0.04 -0.04 7.19 7.12 2amoA1 LYS 273 H -1.14 0.11 -0.12 -0.55 8.42 6.72 2amoA1 LYS 273 HA -0.25 0.09 0.41 -0.75 4.32 3.81 2amoA1 LYS 273 HB2 -0.69 -0.04 0.08 -0.04 1.87 1.18 2amoA1 LYS 273 HB3 -0.37 0.07 -0.06 -0.04 1.79 1.39 2amoA1 LYS 273 HG2 -0.60 0.01 0.02 -0.04 1.46 0.84 2amoA1 LYS 273 HG3 -2.40 -0.02 0.01 -0.04 1.46 -0.99 2amoA1 LYS 273 HD2 -0.55 -0.01 0.01 -0.04 1.69 1.10 2amoA1 LYS 273 HD3 -0.33 0.04 0.00 -0.04 1.68 1.35 2amoA1 LYS 273 HE2 -0.16 0.01 0.00 -0.04 2.99 2.81 2amoA1 LYS 273 HE3 -0.41 -0.00 -0.01 -0.04 2.99 2.53 2amoA1 ASP 274 H -0.20 0.09 -0.30 -0.55 8.40 7.44 2amoA1 ASP 274 HA -0.08 0.05 0.43 -0.75 4.63 4.27 2amoA1 ASP 274 HB2 -0.04 0.21 0.10 -0.04 2.71 2.94 2amoA1 ASP 274 HB3 -0.05 -0.01 0.08 -0.04 2.70 2.68 2amoA1 GLN 275 H 0.03 0.43 -0.18 -0.55 8.47 8.21 2amoA1 GLN 275 HA 0.05 0.03 0.47 -0.75 4.36 4.16 2amoA1 GLN 275 HB2 0.08 0.10 0.08 -0.04 2.15 2.37 2amoA1 GLN 275 HB3 0.14 0.05 0.11 -0.04 2.02 2.27 2amoA1 GLN 275 HG2 0.09 -0.00 -0.11 -0.04 2.40 2.34 2amoA1 GLN 275 HG3 0.07 -0.05 0.06 -0.04 2.39 2.42 2amoA1 GLN 275 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 2amoA1 GLN 275 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 2amoA1 ALA 276 H 0.12 0.66 -0.10 -0.55 8.40 8.53 2amoA1 ALA 276 HA 0.15 0.06 0.39 -0.75 4.34 4.19 2amoA1 ALA 276 HB3 0.20 -0.00 0.07 -0.04 1.41 1.64 2amoA1 LEU 277 H 0.03 0.62 -0.10 -0.55 8.37 8.37 2amoA1 LEU 277 HA 0.03 0.03 0.37 -0.75 4.35 4.03 2amoA1 LEU 277 HB2 -0.03 0.12 0.17 -0.04 1.64 1.87 2amoA1 LEU 277 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.48 2amoA1 LEU 277 HG -0.03 -0.00 0.09 -0.04 1.64 1.65 2amoA1 LEU 277 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 2amoA1 LEU 277 HD23 -0.06 0.01 0.06 -0.04 0.89 0.87 2amoA1 VAL 278 H 0.03 0.43 -0.28 -0.55 8.24 7.87 2amoA1 VAL 278 HA 0.03 -0.02 0.41 -0.75 4.13 3.80 2amoA1 VAL 278 HB 0.05 0.16 0.09 -0.04 2.12 2.37 2amoA1 VAL 278 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 2amoA1 VAL 278 HG23 0.03 0.05 0.05 -0.04 0.95 1.03 2amoA1 GLU 279 H 0.09 0.40 -0.29 -0.55 8.60 8.26 2amoA1 GLU 279 HA 0.10 0.07 0.60 -0.75 4.29 4.31 2amoA1 GLU 279 HB2 0.21 0.10 0.13 -0.04 2.09 2.48 2amoA1 GLU 279 HB3 0.25 -0.07 0.04 -0.04 1.99 2.17 2amoA1 GLU 279 HG2 0.11 0.33 0.09 -0.04 2.34 2.83 2amoA1 GLU 279 HG3 0.11 0.00 -0.00 -0.04 2.34 2.42 2amoA1 LEU 280 H 0.13 0.61 -0.02 -0.55 8.37 8.54 2amoA1 LEU 280 HA 0.15 0.05 0.41 -0.75 4.35 4.21 2amoA1 LEU 280 HB2 0.23 0.02 0.06 -0.04 1.64 1.91 2amoA1 LEU 280 HB3 0.09 0.10 0.14 -0.04 1.64 1.93 2amoA1 LEU 280 HG 0.04 -0.07 -0.13 -0.04 1.64 1.44 2amoA1 LEU 280 HD13 0.27 -0.02 -0.01 -0.04 0.93 1.14 2amoA1 LEU 280 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 2amoA1 ASN 281 H 0.02 0.66 -0.12 -0.55 8.53 8.54 2amoA1 ASN 281 HA -0.04 -0.03 0.37 -0.75 4.76 4.30 2amoA1 ASN 281 HB2 0.01 0.18 0.11 -0.04 2.88 3.14 2amoA1 ASN 281 HB3 0.02 -0.10 -0.05 -0.04 2.79 2.62 2amoA1 ASN 281 HD21 -0.08 -0.06 -0.27 -0.04 7.03 6.57 2amoA1 ASN 281 HD22 -0.03 0.24 -0.15 -0.04 7.74 7.76 2amoA1 LYS 282 H -0.04 0.38 -0.43 -0.55 8.42 7.77 2amoA1 LYS 282 HA -0.05 -0.02 0.45 -0.75 4.32 3.94 2amoA1 LYS 282 HB2 -0.12 0.15 0.25 -0.04 1.87 2.11 2amoA1 LYS 282 HB3 -0.25 -0.05 0.03 -0.04 1.79 1.48 2amoA1 LYS 282 HG2 -0.05 -0.06 0.07 -0.04 1.46 1.37 2amoA1 LYS 282 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 2amoA1 LYS 282 HD2 0.01 -0.06 0.01 -0.04 1.69 1.60 2amoA1 LYS 282 HD3 0.02 0.14 -0.03 -0.04 1.68 1.77 2amoA1 LYS 282 HE2 -0.11 -0.00 0.04 -0.04 2.99 2.87 2amoA1 LYS 282 HE3 -0.05 -0.03 0.01 -0.04 2.99 2.89 2amoA1 ALA 283 H -0.22 0.47 -0.20 -0.55 8.40 7.91 2amoA1 ALA 283 HA -0.32 0.03 0.53 -0.75 4.34 3.83 2amoA1 ALA 283 HB3 -0.53 0.05 0.04 -0.04 1.41 0.92 2amoA1 VAL 284 H -0.06 0.51 -0.15 -0.55 8.24 7.99 2amoA1 VAL 284 HA 0.08 0.05 0.33 -0.75 4.13 3.84 2amoA1 VAL 284 HB -0.08 0.05 0.15 -0.04 2.12 2.20 2amoA1 VAL 284 HG13 -0.19 -0.02 -0.11 -0.04 0.97 0.61 2amoA1 VAL 284 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.89 2amoA1 LEU 285 H -0.02 0.43 -0.13 -0.55 8.37 8.10 2amoA1 LEU 285 HA -0.02 0.01 0.43 -0.75 4.35 4.02 2amoA1 LEU 285 HB2 -0.01 0.14 0.16 -0.04 1.64 1.90 2amoA1 LEU 285 HB3 0.00 -0.00 -0.00 -0.04 1.64 1.59 2amoA1 LEU 285 HG -0.04 -0.01 0.07 -0.04 1.64 1.62 2amoA1 LEU 285 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2amoA1 LEU 285 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.68 2amoA1 TYR 286 H 0.09 0.44 -0.25 -0.55 8.29 8.01 2amoA1 TYR 286 HA -0.04 0.02 0.46 -0.75 4.56 4.24 2amoA1 TYR 286 HB2 -0.12 -0.07 0.12 -0.04 3.06 2.96 2amoA1 TYR 286 HB3 -0.15 0.19 0.24 -0.04 2.98 3.22 2amoA1 TYR 286 HD2 -0.07 0.11 -0.10 -0.04 7.15 7.04 2amoA1 TYR 286 HE2 -0.02 -0.01 -0.16 -0.04 6.85 6.61 2amoA1 SER 287 H 0.09 0.50 -0.04 -0.55 8.46 8.46 2amoA1 SER 287 HA -0.23 0.06 0.61 -0.75 4.49 4.18 2amoA1 SER 287 HB2 0.11 -0.01 0.13 -0.04 3.95 4.14 2amoA1 SER 287 HB3 -0.01 0.18 0.04 -0.04 3.93 4.10 2amoA1 TYR 288 H 0.27 0.45 -0.02 -0.55 8.29 8.45 2amoA1 TYR 288 HA -0.03 0.04 0.37 -0.75 4.56 4.18 2amoA1 TYR 288 HB2 -0.02 0.02 0.13 -0.04 3.06 3.15 2amoA1 TYR 288 HB3 -0.01 0.24 -0.05 -0.04 2.98 3.11 2amoA1 TYR 288 HD2 0.03 0.16 -0.00 -0.04 7.15 7.30 2amoA1 TYR 288 HE2 0.11 0.01 -0.04 -0.04 6.85 6.88 2amoA1 LYS 289 H -0.00 0.30 -0.39 -0.55 8.42 7.78 2amoA1 LYS 289 HA -0.04 0.06 0.42 -0.75 4.32 4.01 2amoA1 LYS 289 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.86 2amoA1 LYS 289 HB3 -0.10 0.07 0.14 -0.04 1.79 1.86 2amoA1 LYS 289 HG2 -0.05 -0.08 -0.02 -0.04 1.46 1.28 2amoA1 LYS 289 HG3 -0.10 0.04 -0.25 -0.04 1.46 1.11 2amoA1 LYS 289 HD2 -0.06 0.03 0.11 -0.04 1.69 1.72 2amoA1 LYS 289 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.61 2amoA1 LYS 289 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 2amoA1 LYS 289 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 2amoA1 LYS 290 H -0.26 0.31 -0.30 -0.55 8.42 7.62 2amoA1 LYS 290 HA -0.20 -0.02 0.42 -0.75 4.32 3.78 2amoA1 LYS 290 HB2 -0.62 0.21 0.28 -0.04 1.87 1.69 2amoA1 LYS 290 HB3 -0.23 0.04 0.11 -0.04 1.79 1.67 2amoA1 LYS 290 HG2 -0.17 -0.02 0.11 -0.04 1.46 1.34 2amoA1 LYS 290 HG3 -0.36 -0.05 0.03 -0.04 1.46 1.04 2amoA1 LYS 290 HD2 -0.09 0.04 -0.09 -0.04 1.69 1.51 2amoA1 LYS 290 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 2amoA1 LYS 290 HE2 -0.10 0.04 -0.02 -0.04 2.99 2.88 2amoA1 LYS 290 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2amoA1 GLN 291 H -0.13 0.46 -0.21 -0.55 8.47 8.05 2amoA1 GLN 291 HA -0.08 0.07 0.48 -0.75 4.36 4.08 2amoA1 GLN 291 HB2 -0.12 -0.01 0.07 -0.04 2.15 2.05 2amoA1 GLN 291 HB3 -0.13 0.01 0.01 -0.04 2.02 1.86 2amoA1 GLN 291 HG2 -0.07 0.03 0.13 -0.04 2.40 2.45 2amoA1 GLN 291 HG3 -0.07 -0.05 0.07 -0.04 2.39 2.30 2amoA1 GLN 291 HE21 -0.09 0.04 0.15 -0.04 6.97 7.04 2amoA1 GLN 291 HE22 -0.08 -0.04 0.05 -0.04 7.69 7.58 2amoA1 GLY 292 H -0.07 0.26 -0.53 -0.55 8.43 7.54 2amoA1 GLY 292 HA2 -0.05 -0.02 0.27 -0.51 4.01 3.70 2amoA1 GLY 292 HA3 -0.05 0.04 0.46 -0.51 4.01 3.95 2amoA1 VAL 293 H -0.01 0.59 0.03 -0.55 8.24 8.30 2amoA1 VAL 293 HA 0.02 0.25 0.97 -0.75 4.13 4.61 2amoA1 VAL 293 HB 0.05 -0.10 0.11 -0.04 2.12 2.14 2amoA1 VAL 293 HG13 0.18 0.00 0.01 -0.04 0.97 1.13 2amoA1 VAL 293 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 2amoA1 SER 294 H -0.01 0.61 0.32 -0.55 8.46 8.83 2amoA1 SER 294 HA -0.14 -0.02 0.38 -0.75 4.49 3.95 2amoA1 SER 294 HB2 -0.11 -0.04 0.17 -0.04 3.95 3.93 2amoA1 SER 294 HB3 -0.62 -0.06 0.09 -0.04 3.93 3.30 2amoA1 ILE 295 H -0.17 0.30 0.29 -0.55 8.25 8.13 2amoA1 ILE 295 HA 0.13 0.14 0.53 -0.75 4.18 4.23 2amoA1 ILE 295 HB -0.03 0.23 -0.11 -0.04 1.89 1.95 2amoA1 ILE 295 HG12 -0.06 -0.15 -0.09 -0.04 1.49 1.15 2amoA1 ILE 295 HG13 0.04 0.03 -0.07 -0.04 1.21 1.16 2amoA1 ILE 295 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2amoA1 ILE 295 HD13 -0.51 0.00 -0.12 -0.04 0.88 0.21 2amoA1 VAL 296 H 0.17 0.29 0.23 -0.55 8.24 8.38 2amoA1 VAL 296 HA 0.05 0.17 0.88 -0.75 4.13 4.49 2amoA1 VAL 296 HB 0.31 0.13 -0.08 -0.04 2.12 2.45 2amoA1 VAL 296 HG13 0.42 0.05 0.05 -0.04 0.97 1.45 2amoA1 VAL 296 HG23 0.20 0.04 -0.01 -0.04 0.95 1.14 2amoA1 ASP 297 H 0.04 0.21 0.21 -0.55 8.40 8.31 2amoA1 ASP 297 HA 0.03 0.06 0.76 -0.75 4.63 4.73 2amoA1 ASP 297 HB2 -0.13 0.00 0.15 -0.04 2.71 2.69 2amoA1 ASP 297 HB3 -0.01 0.15 0.14 -0.04 2.70 2.93 2amoA1 HIS 298 H 0.06 0.17 0.19 -0.55 8.41 8.27 2amoA1 HIS 298 HA -0.05 0.09 0.35 -0.75 4.63 4.28 2amoA1 HIS 298 HB2 -0.19 0.12 0.12 -0.04 3.26 3.27 2amoA1 HIS 298 HB3 -0.13 -0.03 0.16 -0.04 3.20 3.15 2amoA1 HIS 298 HD2 -0.50 0.12 -0.06 -0.04 6.97 6.48 2amoA1 HIS 298 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.66 2amoA1 HIS 299 H -0.46 0.03 -0.29 -0.55 8.41 7.14 2amoA1 HIS 299 HA 0.02 0.15 0.55 -0.75 4.63 4.59 2amoA1 HIS 299 HB2 -0.11 -0.05 0.09 -0.04 3.26 3.15 2amoA1 HIS 299 HB3 -0.03 0.09 0.02 -0.04 3.20 3.25 2amoA1 HIS 299 HD2 0.02 0.10 -0.07 -0.04 6.97 6.98 2amoA1 HIS 299 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.62 2amoA1 THR 300 H 0.07 0.08 -0.03 -0.55 8.28 7.84 2amoA1 THR 300 HA 0.10 0.11 0.41 -0.75 4.39 4.26 2amoA1 THR 300 HB 0.11 -0.01 0.17 -0.04 4.32 4.55 2amoA1 THR 300 HG23 0.11 0.03 0.00 -0.04 1.22 1.33 2amoA1 ALA 301 H 0.11 0.43 -0.12 -0.55 8.40 8.27 2amoA1 ALA 301 HA 0.21 0.07 0.31 -0.75 4.34 4.18 2amoA1 ALA 301 HB3 0.12 0.01 -0.02 -0.04 1.41 1.48 2amoA1 ALA 302 H 0.11 0.54 -0.06 -0.55 8.40 8.44 2amoA1 ALA 302 HA 0.24 0.06 0.48 -0.75 4.34 4.38 2amoA1 ALA 302 HB3 0.19 -0.00 0.21 -0.04 1.41 1.76 2amoA1 SER 303 H 0.16 0.50 -0.27 -0.55 8.46 8.30 2amoA1 SER 303 HA 0.08 -0.04 0.41 -0.75 4.49 4.18 2amoA1 SER 303 HB2 0.11 0.06 0.19 -0.04 3.95 4.26 2amoA1 SER 303 HB3 0.10 0.14 0.20 -0.04 3.93 4.34 2amoA1 GLN 304 H 0.16 0.48 -0.16 -0.55 8.47 8.41 2amoA1 GLN 304 HA 0.07 0.02 0.52 -0.75 4.36 4.21 2amoA1 GLN 304 HB2 0.19 0.12 0.21 -0.04 2.15 2.62 2amoA1 GLN 304 HB3 0.04 -0.09 0.03 -0.04 2.02 1.97 2amoA1 GLN 304 HG2 0.19 -0.03 0.02 -0.04 2.40 2.54 2amoA1 GLN 304 HG3 0.18 0.19 0.02 -0.04 2.39 2.74 2amoA1 GLN 304 HE21 0.36 0.01 -0.03 -0.04 6.97 7.27 2amoA1 GLN 304 HE22 0.27 0.01 -0.02 -0.04 7.69 7.90 2amoA1 PHE 305 H 0.29 0.62 0.04 -0.55 8.34 8.73 2amoA1 PHE 305 HA 0.03 -0.03 0.50 -0.75 4.62 4.37 2amoA1 PHE 305 HB2 0.04 0.26 0.25 -0.04 3.15 3.67 2amoA1 PHE 305 HB3 0.19 0.01 0.26 -0.04 3.06 3.48 2amoA1 PHE 305 HD2 -0.01 -0.07 -0.04 -0.04 7.28 7.12 2amoA1 PHE 305 HE2 -0.07 0.04 -0.05 -0.04 7.38 7.25 2amoA1 PHE 305 HZ 0.02 0.06 -0.06 -0.04 7.32 7.30 2amoA1 LYS 306 H 0.23 0.65 -0.06 -0.55 8.42 8.68 2amoA1 LYS 306 HA 0.01 -0.02 0.30 -0.75 4.32 3.85 2amoA1 LYS 306 HB2 -0.79 -0.05 0.13 -0.04 1.87 1.12 2amoA1 LYS 306 HB3 -0.15 0.21 0.16 -0.04 1.79 1.97 2amoA1 LYS 306 HG2 -0.16 -0.01 -0.18 -0.04 1.46 1.08 2amoA1 LYS 306 HG3 -0.42 -0.04 0.02 -0.04 1.46 0.98 2amoA1 LYS 306 HD2 -0.31 -0.05 0.02 -0.04 1.69 1.30 2amoA1 LYS 306 HD3 -0.13 0.04 -0.01 -0.04 1.68 1.54 2amoA1 LYS 306 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.87 2amoA1 LYS 306 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.84 2amoA1 ARG 307 H -0.00 0.37 -0.31 -0.55 8.46 7.96 2amoA1 ARG 307 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 2amoA1 ARG 307 HB2 -0.00 0.04 0.16 -0.04 1.90 2.06 2amoA1 ARG 307 HB3 -0.01 0.14 0.10 -0.04 1.80 1.99 2amoA1 ARG 307 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 2amoA1 ARG 307 HG3 -0.02 -0.06 0.14 -0.04 1.67 1.69 2amoA1 ARG 307 HD2 0.00 -0.01 0.03 -0.04 3.22 3.19 2amoA1 ARG 307 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 2amoA1 PHE 308 H 0.03 0.42 -0.32 -0.55 8.34 7.91 2amoA1 PHE 308 HA -0.11 0.02 0.47 -0.75 4.62 4.25 2amoA1 PHE 308 HB2 -0.15 -0.09 0.06 -0.04 3.15 2.93 2amoA1 PHE 308 HB3 -0.40 0.24 0.25 -0.04 3.06 3.11 2amoA1 PHE 308 HD2 -0.30 -0.00 -0.09 -0.04 7.28 6.84 2amoA1 PHE 308 HE2 -0.15 0.03 -0.01 -0.04 7.38 7.21 2amoA1 PHE 308 HZ -0.23 0.22 0.07 -0.04 7.32 7.34 2amoA1 GLU 309 H -0.23 0.49 0.00 -0.55 8.60 8.31 2amoA1 GLU 309 HA -0.34 0.02 0.28 -0.75 4.29 3.50 2amoA1 GLU 309 HB2 -0.09 0.12 0.08 -0.04 2.09 2.16 2amoA1 GLU 309 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.84 2amoA1 GLU 309 HG2 -0.28 -0.02 -0.02 -0.04 2.34 1.98 2amoA1 GLU 309 HG3 -0.35 0.16 -0.03 -0.04 2.34 2.08 2amoA1 GLU 310 H -0.12 0.40 -0.36 -0.55 8.60 7.98 2amoA1 GLU 310 HA -0.09 0.01 0.47 -0.75 4.29 3.92 2amoA1 GLU 310 HB2 -0.07 0.16 0.17 -0.04 2.09 2.32 2amoA1 GLU 310 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.88 2amoA1 GLU 310 HG2 -0.05 -0.06 0.02 -0.04 2.34 2.20 2amoA1 GLU 310 HG3 -0.07 0.30 0.07 -0.04 2.34 2.60 2amoA1 GLN 311 H -0.13 0.58 0.02 -0.55 8.47 8.40 2amoA1 GLN 311 HA -0.07 -0.04 0.44 -0.75 4.36 3.94 2amoA1 GLN 311 HB2 -0.09 0.12 0.27 -0.04 2.15 2.41 2amoA1 GLN 311 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 2amoA1 GLN 311 HG2 -0.01 -0.06 0.08 -0.04 2.40 2.36 2amoA1 GLN 311 HG3 -0.03 0.06 0.13 -0.04 2.39 2.51 2amoA1 GLN 311 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2amoA1 GLN 311 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.62 2amoA1 GLU 312 H -0.39 0.68 -0.14 -0.55 8.60 8.20 2amoA1 GLU 312 HA -0.26 -0.01 0.37 -0.75 4.29 3.63 2amoA1 GLU 312 HB2 -0.49 0.07 0.05 -0.04 2.09 1.69 2amoA1 GLU 312 HB3 -0.33 0.09 -0.09 -0.04 1.99 1.61 2amoA1 GLU 312 HG2 -1.36 0.04 -0.03 -0.04 2.34 0.94 2amoA1 GLU 312 HG3 -1.19 -0.02 -0.07 -0.04 2.34 1.03 2amoA1 GLU 313 H -0.16 0.38 -0.30 -0.55 8.60 7.97 2amoA1 GLU 313 HA -0.09 0.10 0.52 -0.75 4.29 4.07 2amoA1 GLU 313 HB2 -0.09 0.03 0.13 -0.04 2.09 2.12 2amoA1 GLU 313 HB3 -0.08 0.11 0.19 -0.04 1.99 2.17 2amoA1 GLU 313 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.20 2amoA1 GLU 313 HG3 -0.05 -0.01 -0.10 -0.04 2.34 2.14 2amoA1 GLU 314 H -0.08 0.49 0.01 -0.55 8.60 8.47 2amoA1 GLU 314 HA -0.04 -0.01 0.40 -0.75 4.29 3.89 2amoA1 GLU 314 HB2 -0.04 -0.02 0.12 -0.04 2.09 2.11 2amoA1 GLU 314 HB3 -0.04 0.11 0.17 -0.04 1.99 2.19 2amoA1 GLU 314 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.21 2amoA1 GLU 314 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.30 2amoA1 ALA 315 H -0.07 0.47 -0.23 -0.55 8.40 8.03 2amoA1 ALA 315 HA -0.02 0.07 0.61 -0.75 4.34 4.25 2amoA1 ALA 315 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 2amoA1 GLY 316 H -0.06 0.32 -0.52 -0.55 8.43 7.62 2amoA1 GLY 316 HA2 -0.04 0.02 0.29 -0.51 4.01 3.76 2amoA1 GLY 316 HA3 -0.04 0.05 0.58 -0.51 4.01 4.09 2amoA1 ARG 317 H -0.09 0.35 -0.04 -0.55 8.46 8.13 2amoA1 ARG 317 HA -0.07 0.06 0.83 -0.75 4.34 4.41 2amoA1 ARG 317 HB2 -0.16 0.00 0.09 -0.04 1.90 1.79 2amoA1 ARG 317 HB3 -0.13 0.10 -0.01 -0.04 1.80 1.71 2amoA1 ARG 317 HG2 -0.08 -0.03 -0.03 -0.04 1.67 1.49 2amoA1 ARG 317 HG3 -0.08 0.03 -0.16 -0.04 1.67 1.42 2amoA1 ARG 317 HD2 -0.18 0.02 -0.03 -0.04 3.22 3.00 2amoA1 ARG 317 HD3 -0.12 -0.03 -0.03 -0.04 3.22 2.99 2amoA1 LYS 318 H -0.06 0.00 0.15 -0.55 8.42 7.96 2amoA1 LYS 318 HA -0.05 0.04 0.47 -0.75 4.32 4.02 2amoA1 LYS 318 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 2amoA1 LYS 318 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.72 2amoA1 LYS 318 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 2amoA1 LYS 318 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.43 2amoA1 LYS 318 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2amoA1 LYS 318 HD3 -0.04 0.06 -0.05 -0.04 1.68 1.60 2amoA1 LYS 318 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.93 2amoA1 LYS 318 HE3 -0.03 0.04 0.07 -0.04 2.99 3.02 2amoA1 LEU 319 H -0.03 0.09 0.17 -0.55 8.37 8.06 2amoA1 LEU 319 HA -0.03 0.26 0.95 -0.75 4.35 4.78 2amoA1 LEU 319 HB2 -0.11 0.08 -0.03 -0.04 1.64 1.54 2amoA1 LEU 319 HB3 -0.00 -0.07 0.11 -0.04 1.64 1.63 2amoA1 LEU 319 HG 0.20 0.04 -0.33 -0.04 1.64 1.51 2amoA1 LEU 319 HD13 0.05 0.01 -0.03 -0.04 0.93 0.93 2amoA1 LEU 319 HD23 0.16 -0.03 -0.07 -0.04 0.89 0.91 2amoA1 THR 320 H 0.08 0.31 0.20 -0.55 8.28 8.33 2amoA1 THR 320 HA 0.11 0.11 1.02 -0.75 4.39 4.87 2amoA1 THR 320 HB 0.04 -0.03 0.23 -0.04 4.32 4.51 2amoA1 THR 320 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 2amoA1 GLY 321 H 0.16 0.30 -0.10 -0.55 8.43 8.24 2amoA1 GLY 321 HA2 0.01 0.21 0.52 -0.51 4.01 4.24 2amoA1 GLY 321 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 2amoA1 ASP 322 H -0.10 0.57 -0.10 -0.55 8.40 8.22 2amoA1 ASP 322 HA 0.10 0.15 0.82 -0.75 4.63 4.94 2amoA1 ASP 322 HB2 -0.08 0.03 -0.21 -0.04 2.71 2.41 2amoA1 ASP 322 HB3 -0.09 0.04 -0.07 -0.04 2.70 2.53 2amoA1 TRP 323 H 0.36 0.28 0.00 -0.55 7.97 8.06 2amoA1 TRP 323 HA -0.05 0.07 0.27 -0.75 4.62 4.15 2amoA1 TRP 323 HB2 0.24 0.00 0.12 -0.04 3.23 3.55 2amoA1 TRP 323 HB3 0.07 -0.03 0.10 -0.04 3.23 3.33 2amoA1 TRP 323 HD1 0.37 -0.01 -0.02 -0.04 7.22 7.51 2amoA1 TRP 323 HE1 -0.13 0.42 0.24 -0.04 10.20 10.69 2amoA1 TRP 323 HE3 0.02 -0.05 -0.34 -0.04 7.59 7.19 2amoA1 TRP 323 HZ2 -1.19 0.09 0.07 -0.04 7.44 6.36 2amoA1 TRP 323 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.02 2amoA1 TRP 323 HH2 -0.11 -0.05 -0.03 -0.04 7.19 6.97 2amoA1 THR 324 H 0.39 0.08 -0.23 -0.55 8.28 7.97 2amoA1 THR 324 HA 0.27 0.11 0.38 -0.75 4.39 4.40 2amoA1 THR 324 HB 0.25 0.03 0.11 -0.04 4.32 4.67 2amoA1 THR 324 HG23 0.33 -0.00 0.02 -0.04 1.22 1.53 2amoA1 TRP 325 H 0.24 0.34 -0.34 -0.55 7.97 7.66 2amoA1 TRP 325 HA -0.07 0.16 0.81 -0.75 4.62 4.76 2amoA1 TRP 325 HB2 -0.05 -0.02 0.03 -0.04 3.23 3.15 2amoA1 TRP 325 HB3 -0.07 0.13 0.03 -0.04 3.23 3.27 2amoA1 TRP 325 HD1 0.03 -0.09 -0.28 -0.04 7.22 6.84 2amoA1 TRP 325 HE1 0.06 -0.01 -0.05 -0.04 10.20 10.16 2amoA1 TRP 325 HE3 -0.01 0.14 0.06 -0.04 7.59 7.74 2amoA1 TRP 325 HZ2 0.13 -0.01 -0.02 -0.04 7.44 7.51 2amoA1 TRP 325 HZ3 0.07 -0.01 -0.01 -0.04 7.13 7.14 2amoA1 TRP 325 HH2 0.16 -0.01 -0.02 -0.04 7.19 7.29 2amoA1 LEU 326 H -0.07 0.14 -0.03 -0.55 8.37 7.87 2amoA1 LEU 326 HA -0.22 0.09 0.59 -0.75 4.35 4.06 2amoA1 LEU 326 HB2 -0.36 -0.03 -0.07 -0.04 1.64 1.14 2amoA1 LEU 326 HB3 -0.49 -0.06 -0.15 -0.04 1.64 0.90 2amoA1 LEU 326 HG -0.24 0.07 -0.18 -0.04 1.64 1.24 2amoA1 LEU 326 HD13 -0.71 -0.03 -0.25 -0.04 0.93 -0.09 2amoA1 LEU 326 HD23 -0.65 0.05 -0.26 -0.04 0.89 -0.01 2amoA1 ILE 327 H -0.42 0.35 -0.05 -0.55 8.25 7.58 2amoA1 ILE 327 HA -0.30 -0.00 0.46 -0.75 4.18 3.58 2amoA1 ILE 327 HB -0.35 -0.02 0.02 -0.04 1.89 1.49 2amoA1 ILE 327 HG12 -0.46 0.11 -0.03 -0.04 1.49 1.07 2amoA1 ILE 327 HG13 -0.29 -0.01 -0.27 -0.04 1.21 0.60 2amoA1 ILE 327 HG23 -1.30 0.02 -0.05 -0.04 0.93 -0.44 2amoA1 ILE 327 HD13 -0.45 -0.02 -0.07 -0.04 0.88 0.30 2amoA1 PRO 328 HA -0.18 0.14 0.51 -0.51 4.44 4.40 2amoA1 PRO 328 HB2 -0.39 -0.09 0.05 -0.04 2.28 1.82 2amoA1 PRO 328 HB3 -0.12 -0.03 0.13 -0.04 2.02 1.96 2amoA1 PRO 328 HG2 -0.18 0.03 -0.15 -0.04 2.03 1.69 2amoA1 PRO 328 HG3 -0.06 0.01 0.04 -0.04 2.03 1.97 2amoA1 PRO 328 HD2 -0.16 0.04 0.27 -0.04 3.68 3.79 2amoA1 PRO 328 HD3 -0.12 0.18 0.21 -0.04 3.65 3.88 2amoA1 PRO 329 HA -0.17 0.16 0.45 -0.51 4.44 4.37 2amoA1 PRO 329 HB2 -0.16 0.03 0.05 -0.04 2.28 2.17 2amoA1 PRO 329 HB3 -0.17 0.09 0.05 -0.04 2.02 1.95 2amoA1 PRO 329 HG2 -0.21 -0.05 -0.07 -0.04 2.03 1.66 2amoA1 PRO 329 HG3 -0.18 0.05 -0.08 -0.04 2.03 1.78 2amoA1 PRO 329 HD2 -0.22 -0.05 0.17 -0.04 3.68 3.54 2amoA1 PRO 329 HD3 -0.19 0.26 0.10 -0.04 3.65 3.79 2amoA1 ILE 330 H -0.34 0.12 -0.56 -0.55 8.25 6.92 2amoA1 ILE 330 HA -0.17 0.15 0.77 -0.75 4.18 4.18 2amoA1 ILE 330 HB -0.60 -0.09 0.04 -0.04 1.89 1.20 2amoA1 ILE 330 HG12 -0.21 -0.06 -0.41 -0.04 1.49 0.77 2amoA1 ILE 330 HG13 -0.17 -0.04 -0.12 -0.04 1.21 0.84 2amoA1 ILE 330 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.69 2amoA1 ILE 330 HD13 -0.10 0.05 -0.02 -0.04 0.88 0.77 2amoA1 SER 331 H -0.11 0.16 0.04 -0.55 8.46 8.00 2amoA1 SER 331 HA -0.08 0.03 0.30 -0.75 4.49 3.98 2amoA1 SER 331 HB2 0.12 0.11 -0.14 -0.04 3.95 3.99 2amoA1 SER 331 HB3 0.09 -0.02 0.12 -0.04 3.93 4.08 2amoA1 PRO 332 HA -0.15 0.09 0.43 -0.51 4.44 4.30 2amoA1 PRO 332 HB2 -0.07 0.03 -0.02 -0.04 2.28 2.18 2amoA1 PRO 332 HB3 -0.17 0.27 0.02 -0.04 2.02 2.10 2amoA1 PRO 332 HG2 -0.41 -0.08 0.07 -0.04 2.03 1.56 2amoA1 PRO 332 HG3 -0.12 0.11 -0.01 -0.04 2.03 1.97 2amoA1 PRO 332 HD2 -0.16 -0.00 0.09 -0.04 3.68 3.57 2amoA1 PRO 332 HD3 -0.16 0.20 -0.25 -0.04 3.65 3.40 2amoA1 ALA 333 H -0.48 0.11 -0.17 -0.55 8.40 7.32 2amoA1 ALA 333 HA -0.72 0.14 0.40 -0.75 4.34 3.41 2amoA1 ALA 333 HB3 -0.62 0.01 0.05 -0.04 1.41 0.81 2amoA1 ALA 334 H -0.05 0.30 -0.76 -0.55 8.40 7.35 2amoA1 ALA 334 HA 0.11 0.16 0.76 -0.75 4.34 4.62 2amoA1 ALA 334 HB3 0.16 0.02 0.04 -0.04 1.41 1.59 2amoA1 THR 335 H 0.06 0.38 0.04 -0.55 8.28 8.21 2amoA1 THR 335 HA 0.22 0.15 0.83 -0.75 4.39 4.84 2amoA1 THR 335 HB 0.14 -0.10 0.13 -0.04 4.32 4.44 2amoA1 THR 335 HG23 0.07 0.03 0.01 -0.04 1.22 1.29 2amoA1 HIS 336 H 0.47 0.17 0.12 -0.55 8.41 8.62 2amoA1 HIS 336 HA 0.30 0.11 0.29 -0.75 4.63 4.58 2amoA1 HIS 336 HB2 0.18 0.05 0.03 -0.04 3.26 3.48 2amoA1 HIS 336 HB3 0.16 0.03 0.10 -0.04 3.20 3.44 2amoA1 HIS 336 HD2 0.16 0.03 -0.15 -0.04 6.97 6.97 2amoA1 HIS 336 HE1 0.30 0.20 0.11 -0.04 7.75 8.30 2amoA1 ILE 337 H -0.32 0.04 -0.25 -0.55 8.25 7.16 2amoA1 ILE 337 HA 0.00 0.06 0.23 -0.75 4.18 3.72 2amoA1 ILE 337 HB -0.15 -0.01 -0.05 -0.04 1.89 1.65 2amoA1 ILE 337 HG12 0.02 0.04 -0.03 -0.04 1.49 1.47 2amoA1 ILE 337 HG13 -0.24 -0.14 0.05 -0.04 1.21 0.84 2amoA1 ILE 337 HG23 -0.21 0.02 -0.29 -0.04 0.93 0.41 2amoA1 ILE 337 HD13 -0.14 0.01 -0.02 -0.04 0.88 0.70 2amoA1 PHE 338 H 0.09 0.25 -0.30 -0.55 8.34 7.82 2amoA1 PHE 338 HA -0.04 0.02 0.33 -0.75 4.62 4.18 2amoA1 PHE 338 HB2 -0.21 0.06 -0.11 -0.04 3.15 2.85 2amoA1 PHE 338 HB3 -0.34 0.11 0.06 -0.04 3.06 2.85 2amoA1 PHE 338 HD2 -0.58 0.03 -0.15 -0.04 7.28 6.53 2amoA1 PHE 338 HE2 0.17 -0.00 -0.06 -0.04 7.38 7.45 2amoA1 PHE 338 HZ 0.15 -0.01 -0.04 -0.04 7.32 7.38 2amoA1 HIS 339 H 0.18 0.18 -0.21 -0.55 8.41 8.02 2amoA1 HIS 339 HA 0.13 0.08 0.43 -0.75 4.63 4.52 2amoA1 HIS 339 HB2 0.20 0.05 0.05 -0.04 3.26 3.52 2amoA1 HIS 339 HB3 0.14 -0.04 0.11 -0.04 3.20 3.37 2amoA1 HIS 339 HD2 0.30 0.00 -0.04 -0.04 6.97 7.19 2amoA1 HIS 339 HE1 0.14 0.27 -0.01 -0.04 7.75 8.10 2amoA1 ARG 340 H 0.25 0.30 -0.36 -0.55 8.46 8.10 2amoA1 ARG 340 HA 0.02 0.16 0.90 -0.75 4.34 4.66 2amoA1 ARG 340 HB2 -0.09 -0.07 0.15 -0.04 1.90 1.85 2amoA1 ARG 340 HB3 0.08 -0.03 -0.07 -0.04 1.80 1.74 2amoA1 ARG 340 HG2 0.13 0.03 -0.12 -0.04 1.67 1.67 2amoA1 ARG 340 HG3 -0.26 0.05 -0.27 -0.04 1.67 1.14 2amoA1 ARG 340 HD2 0.07 -0.04 -0.07 -0.04 3.22 3.14 2amoA1 ARG 340 HD3 0.08 -0.06 -0.12 -0.04 3.22 3.07 2amoA1 SER 341 H -0.20 0.16 0.16 -0.55 8.46 8.03 2amoA1 SER 341 HA -0.09 0.22 0.87 -0.75 4.49 4.74 2amoA1 SER 341 HB2 -0.12 -0.03 0.10 -0.04 3.95 3.86 2amoA1 SER 341 HB3 -0.19 0.07 -0.06 -0.04 3.93 3.71 2amoA1 TYR 342 H 0.15 0.17 0.17 -0.55 8.29 8.23 2amoA1 TYR 342 HA 0.08 0.23 0.90 -0.75 4.56 5.01 2amoA1 TYR 342 HB2 0.15 -0.03 -0.17 -0.04 3.06 2.97 2amoA1 TYR 342 HB3 0.13 -0.03 -0.08 -0.04 2.98 2.96 2amoA1 TYR 342 HD2 0.31 -0.02 -0.21 -0.04 7.15 7.19 2amoA1 TYR 342 HE2 0.34 0.15 -0.15 -0.04 6.85 7.14 2amoA1 ASP 343 H 0.14 0.28 0.17 -0.55 8.40 8.45 2amoA1 ASP 343 HA 0.05 0.08 0.69 -0.75 4.63 4.69 2amoA1 ASP 343 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 2amoA1 ASP 343 HB3 0.05 0.22 0.35 -0.04 2.70 3.28 2amoA1 ASN 344 H 0.06 0.21 0.19 -0.55 8.53 8.45 2amoA1 ASN 344 HA 0.04 0.08 0.43 -0.75 4.76 4.56 2amoA1 ASN 344 HB2 0.06 0.04 0.17 -0.04 2.88 3.11 2amoA1 ASN 344 HB3 0.03 -0.01 0.23 -0.04 2.79 2.99 2amoA1 ASN 344 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 2amoA1 ASN 344 HD22 0.01 0.01 0.07 -0.04 7.74 7.78 2amoA1 SER 345 H 0.03 0.56 -0.10 -0.55 8.46 8.40 2amoA1 SER 345 HA 0.01 0.10 0.79 -0.75 4.49 4.64 2amoA1 SER 345 HB2 0.01 0.05 -0.02 -0.04 3.95 3.95 2amoA1 SER 345 HB3 0.01 0.06 -0.10 -0.04 3.93 3.86 2amoA1 ILE 346 H 0.02 0.11 0.12 -0.55 8.25 7.94 2amoA1 ILE 346 HA -0.02 0.13 0.54 -0.75 4.18 4.07 2amoA1 ILE 346 HB 0.07 -0.04 0.11 -0.04 1.89 2.00 2amoA1 ILE 346 HG12 0.02 -0.01 0.07 -0.04 1.49 1.52 2amoA1 ILE 346 HG13 0.08 -0.01 0.01 -0.04 1.21 1.25 2amoA1 ILE 346 HG23 0.18 0.01 -0.16 -0.04 0.93 0.91 2amoA1 ILE 346 HD13 -0.06 0.01 -0.13 -0.04 0.88 0.66 2amoA1 VAL 347 H -0.02 0.34 0.21 -0.55 8.24 8.21 2amoA1 VAL 347 HA 0.02 0.09 0.87 -0.75 4.13 4.35 2amoA1 VAL 347 HB -0.02 0.05 0.10 -0.04 2.12 2.21 2amoA1 VAL 347 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 2amoA1 VAL 347 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.72 2amoA1 LYS 348 H 0.05 0.07 0.05 -0.55 8.42 8.03 2amoA1 LYS 348 HA 0.03 0.15 0.33 -0.75 4.32 4.08 2amoA1 LYS 348 HB2 0.06 -0.03 0.01 -0.04 1.87 1.86 2amoA1 LYS 348 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 2amoA1 LYS 348 HG2 0.34 0.04 -0.19 -0.04 1.46 1.61 2amoA1 LYS 348 HG3 0.14 -0.01 -0.19 -0.04 1.46 1.37 2amoA1 LYS 348 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 2amoA1 LYS 348 HD3 0.02 -0.05 -0.11 -0.04 1.68 1.50 2amoA1 LYS 348 HE2 -0.10 0.02 -0.12 -0.04 2.99 2.75 2amoA1 LYS 348 HE3 0.02 0.02 -0.10 -0.04 2.99 2.89 2amoA1 PRO 349 HA -0.04 0.06 0.45 -0.51 4.44 4.40 2amoA1 PRO 349 HB2 -0.17 0.11 0.07 -0.04 2.28 2.25 2amoA1 PRO 349 HB3 -0.17 -0.21 0.29 -0.04 2.02 1.89 2amoA1 PRO 349 HG2 -0.03 0.04 -0.16 -0.04 2.03 1.83 2amoA1 PRO 349 HG3 0.08 -0.03 0.12 -0.04 2.03 2.16 2amoA1 PRO 349 HD2 0.06 0.19 0.34 -0.04 3.68 4.23 2amoA1 PRO 349 HD3 0.19 -0.07 0.19 -0.04 3.65 3.91 2amoA1 ASN 350 H -0.10 0.33 0.33 -0.55 8.53 8.54 2amoA1 ASN 350 HA -0.28 0.21 0.56 -0.75 4.76 4.49 2amoA1 ASN 350 HB2 -0.15 -0.00 -0.37 -0.04 2.88 2.32 2amoA1 ASN 350 HB3 -0.92 -0.05 -0.14 -0.04 2.79 1.63 2amoA1 ASN 350 HD21 -0.23 -0.04 0.08 -0.04 7.03 6.80 2amoA1 ASN 350 HD22 -0.53 0.14 0.14 -0.04 7.74 7.44 2amoA1 TYR 351 H -0.26 0.23 0.16 -0.55 8.29 7.87 2amoA1 TYR 351 HA -0.04 0.37 0.92 -0.75 4.56 5.05 2amoA1 TYR 351 HB2 -0.17 -0.06 0.05 -0.04 3.06 2.84 2amoA1 TYR 351 HB3 0.03 0.00 -0.08 -0.04 2.98 2.89 2amoA1 TYR 351 HD2 -0.05 0.06 -0.20 -0.04 7.15 6.92 2amoA1 TYR 351 HE2 -0.12 0.04 -0.35 -0.04 6.85 6.39 2amoA1 PHE 352 H 0.25 0.65 0.31 -0.55 8.34 9.00 2amoA1 PHE 352 HA -0.09 0.14 0.97 -0.75 4.62 4.89 2amoA1 PHE 352 HB2 0.06 -0.01 -0.04 -0.04 3.15 3.12 2amoA1 PHE 352 HB3 0.02 0.06 0.05 -0.04 3.06 3.15 2amoA1 PHE 352 HD2 -0.04 0.03 -0.13 -0.04 7.28 7.10 2amoA1 PHE 352 HE2 -0.06 -0.05 -0.12 -0.04 7.38 7.11 2amoA1 PHE 352 HZ -0.04 -0.02 -0.22 -0.04 7.32 7.00 2amoA1 TYR 353 H 0.10 0.08 0.16 -0.55 8.29 8.08 2amoA1 TYR 353 HA 0.11 0.12 0.58 -0.75 4.56 4.61 2amoA1 TYR 353 HB2 0.08 -0.04 0.09 -0.04 3.06 3.15 2amoA1 TYR 353 HB3 0.06 0.08 0.04 -0.04 2.98 3.12 2amoA1 TYR 353 HD2 0.07 0.03 -0.05 -0.04 7.15 7.15 2amoA1 TYR 353 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 2amoA1 GLN 354 H 0.17 0.36 0.28 -0.55 8.47 8.73 2amoA1 GLN 354 HA 0.09 0.08 0.66 -0.75 4.36 4.45 2amoA1 GLN 354 HB2 0.06 -0.03 0.08 -0.04 2.15 2.23 2amoA1 GLN 354 HB3 0.13 -0.02 -0.09 -0.04 2.02 1.99 2amoA1 GLN 354 HG2 0.13 0.14 0.12 -0.04 2.40 2.75 2amoA1 GLN 354 HG3 0.06 0.07 -0.16 -0.04 2.39 2.32 2amoA1 GLN 354 HE21 0.15 0.42 -0.33 -0.04 6.97 7.17 2amoA1 GLN 354 HE22 0.14 0.21 -0.76 -0.04 7.69 7.24 2amoA1 ASP 355 H 0.00 0.09 0.09 -0.55 8.40 8.04 2amoA1 ASP 355 HA -0.08 0.00 0.59 -0.75 4.63 4.39 2amoA1 ASP 355 HB2 -0.05 -0.01 0.09 -0.04 2.71 2.70 2amoA1 ASP 355 HB3 -0.09 0.14 0.02 -0.04 2.70 2.73 2amoA1 LYS 356 H -0.22 0.02 0.20 -0.55 8.42 7.87 2amoA1 LYS 356 HA -0.34 0.12 0.51 -0.75 4.32 3.85 2amoA1 LYS 356 HB2 -0.55 0.02 0.13 -0.04 1.87 1.43 2amoA1 LYS 356 HB3 -1.36 -0.07 0.02 -0.04 1.79 0.34 2amoA1 LYS 356 HG2 -0.28 0.07 0.07 -0.04 1.46 1.28 2amoA1 LYS 356 HG3 -0.25 -0.02 0.13 -0.04 1.46 1.28 2amoA1 LYS 356 HD2 -0.33 -0.02 0.01 -0.04 1.69 1.31 2amoA1 LYS 356 HD3 -0.48 -0.05 -0.01 -0.04 1.68 1.10 2amoA1 LYS 356 HE2 -0.10 0.01 0.03 -0.04 2.99 2.89 2amoA1 LYS 356 HE3 -0.17 0.01 0.04 -0.04 2.99 2.82 2amoA1 PRO 357 HA -0.28 0.07 0.48 -0.51 4.44 4.20 2amoA1 PRO 357 HB2 -1.91 -0.07 -0.00 -0.04 2.28 0.26 2amoA1 PRO 357 HB3 -0.22 -0.00 0.02 -0.04 2.02 1.78 2amoA1 PRO 357 HG2 -0.45 0.01 -0.05 -0.04 2.03 1.50 2amoA1 PRO 357 HG3 -0.17 0.08 0.02 -0.04 2.03 1.92 2amoA1 PRO 357 HD2 -0.57 -0.00 0.23 -0.04 3.68 3.29 2amoA1 PRO 357 HD3 -0.28 0.21 0.27 -0.04 3.65 3.81 2amoA1 TYR 358 H -0.82 0.01 -0.07 -0.55 8.29 6.87 2amoA1 TYR 358 HA -0.35 0.09 0.50 -0.75 4.56 4.04 2amoA1 TYR 358 HB2 -0.16 -0.09 0.05 -0.04 3.06 2.81 2amoA1 TYR 358 HB3 -0.46 0.02 0.04 -0.04 2.98 2.54 2amoA1 TYR 358 HD2 -0.57 -0.03 -0.13 -0.04 7.15 6.38 2amoA1 TYR 358 HE2 -0.15 0.11 -0.00 -0.04 6.85 6.77 2amoA1 GLU 359 H 0.02 0.04 -0.01 -0.55 8.60 8.10 2amoA1 GLU 359 HA -0.04 0.00 0.16 -0.75 4.29 3.66 2amoA1 GLU 359 HB2 -0.37 0.42 0.01 -0.04 2.09 2.11 2amoA1 GLU 359 HB3 -0.15 -0.02 0.07 -0.04 1.99 1.86 2amoA1 GLU 359 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.22 2amoA1 GLU 359 HG3 -0.01 -0.09 -0.26 -0.04 2.34 1.94