============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. TRP 1 1.040 -3.649 19.647 66.512 -99.200 -91.000 TRP6 1 1.020 -3.307 17.309 66.557 -99.200 -91.000 TYR 22 0.840 3.287 14.509 77.435 -99.200 -91.000 TYR 28 0.840 1.963 26.815 74.933 -99.200 -91.000 PHE 36 1.000 -2.270 26.563 81.316 -99.200 -91.000 TRP 40 1.040 -12.108 28.868 89.377 -99.200 -91.000 TRP6 40 1.020 -12.214 31.055 90.259 -99.200 -91.000 HIS 45 0.900 -1.765 31.452 102.644 -99.200 -91.000 PHE 55 1.000 3.570 45.709 93.831 -99.200 -91.000 TYR 59 0.840 4.261 35.407 83.893 -99.200 -91.000 PHE 78 1.000 -4.212 45.323 88.083 -99.200 -91.000 HIS 84 0.900 -1.055 54.960 74.621 -99.200 -91.000 PHE 100 1.000 0.230 48.941 91.204 -99.200 -91.000 TYR 104 0.840 5.866 53.616 74.890 -99.200 -91.000 HIS 105 0.900 2.896 56.237 75.177 -99.200 -91.000 TRP 107 1.040 -2.811 56.416 78.894 -99.200 -91.000 TRP6 107 1.020 -4.488 55.113 77.854 -99.200 -91.000 TYR 109 0.840 -3.567 51.784 84.311 -99.200 -91.000 PHE 120 1.000 0.049 66.905 77.842 -99.200 -91.000 PHE 125 1.000 -5.891 59.731 74.692 -99.200 -91.000 TRP 133 1.040 -10.813 52.491 76.251 -99.200 -91.000 TRP6 133 1.020 -9.773 51.110 74.657 -99.200 -91.000 TYR 143 0.840 -10.917 25.059 100.154 -99.200 -91.000 PHE 148 1.000 -6.762 27.765 93.702 -99.200 -91.000 TRP 151 1.040 -7.538 35.288 82.245 -99.200 -91.000 TRP6 151 1.020 -6.894 37.435 82.968 -99.200 -91.000 TYR 161 0.840 -11.382 24.431 88.264 -99.200 -91.000 PHE 167 1.000 -12.060 13.373 102.505 -99.200 -91.000 TYR 168 0.840 -9.208 12.975 98.556 -99.200 -91.000 HIS 171 0.900 -6.378 14.515 103.599 -99.200 -91.000 TRP 189 1.040 13.420 24.997 89.474 -99.200 -91.000 TRP6 189 1.020 11.932 24.942 91.309 -99.200 -91.000 TRP 195 1.040 0.834 22.527 80.418 -99.200 -91.000 TRP6 195 1.020 -1.099 21.602 81.405 -99.200 -91.000 PHE 197 1.000 6.295 14.945 80.016 -99.200 -91.000 PHE 202 1.000 4.736 17.862 92.520 -99.200 -91.000 TYR 207 0.840 5.548 2.597 89.016 -99.200 -91.000 HIS 208 0.900 8.007 10.758 91.410 -99.200 -91.000 HIS 214 0.900 12.412 12.057 94.173 -99.200 -91.000 TYR 229 0.840 -9.969 12.966 94.619 -99.200 -91.000 TRP 233 1.040 -16.360 16.681 84.646 -99.200 -91.000 TRP6 233 1.020 -15.847 18.992 84.674 -99.200 -91.000 HIS 236 0.900 -9.625 19.395 90.494 -99.200 -91.000 PHE 240 1.000 -4.416 9.669 101.048 -99.200 -91.000 TYR 241 0.840 3.881 5.774 100.122 -99.200 -91.000 TYR 259 0.840 2.891 20.637 113.791 -99.200 -91.000 TRP 260 1.040 1.483 14.907 108.375 -99.200 -91.000 TRP6 260 1.020 0.610 16.971 107.638 -99.200 -91.000 HIS 286 0.900 0.580 11.909 94.509 -99.200 -91.000 PHE 290 1.000 -6.784 19.927 83.966 -99.200 -91.000 PHE 295 1.000 -2.377 21.063 97.092 -99.200 -91.000 TRP 305 1.040 3.136 22.306 88.160 -99.200 -91.000 TRP6 305 1.020 5.227 21.670 89.090 -99.200 -91.000 HIS 306 0.900 3.150 30.679 86.655 -99.200 -91.000 TRP 316 1.040 6.897 31.648 89.027 -99.200 -91.000 TRP6 316 1.020 6.018 33.822 89.182 -99.200 -91.000 PHE 318 1.000 3.126 29.699 98.143 -99.200 -91.000 TYR 333 0.840 6.038 21.718 108.152 -99.200 -91.000 PHE 341 1.000 9.681 17.065 97.401 -99.200 -91.000 PHE 347 1.000 13.186 13.269 98.689 -99.200 -91.000 TRP 355 1.040 9.402 16.074 85.318 -99.200 -91.000 TRP6 355 1.020 8.785 17.759 86.852 -99.200 -91.000 HIS 365 0.900 8.439 10.663 62.183 -99.200 -91.000 PHE 372 1.000 5.605 9.075 76.194 -99.200 -91.000 TYR 388 0.840 -9.673 7.976 102.820 -99.200 -91.000 TYR 394 0.840 -1.110 -0.297 96.169 -99.200 -91.000 TYR 396 0.840 3.588 2.478 94.961 -99.200 -91.000 TYR 405 0.840 -1.871 13.063 80.668 -99.200 -91.000 TRP 408 1.040 -4.559 18.552 77.386 -99.200 -91.000 TRP6 408 1.020 -4.622 17.410 75.328 -99.200 -91.000 TRP 417 1.040 -15.783 26.951 82.200 -99.200 -91.000 TRP6 417 1.020 -15.685 24.977 83.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uliA1 TRP 17 HA 0.00 -0.12 0.19 -0.75 4.62 3.93 1uliA1 TRP 17 HB2 -0.01 0.02 -0.02 -0.04 3.23 3.18 1uliA1 TRP 17 HB3 -0.01 0.07 -0.18 -0.04 3.23 3.07 1uliA1 TRP 17 HD1 0.03 -0.02 -0.09 -0.04 7.22 7.09 1uliA1 TRP 17 HE1 0.04 -0.13 -0.01 -0.04 10.20 10.07 1uliA1 TRP 17 HE3 0.01 -0.02 -0.20 -0.04 7.59 7.34 1uliA1 TRP 17 HZ2 0.03 -0.03 -0.02 -0.04 7.44 7.38 1uliA1 TRP 17 HZ3 0.01 0.11 -0.15 -0.04 7.13 7.06 1uliA1 TRP 17 HH2 0.01 0.03 -0.05 -0.04 7.19 7.13 1uliA1 ALA 18 H 0.07 0.04 0.08 -0.55 8.40 8.05 1uliA1 ALA 18 HA 0.06 0.18 0.66 -0.75 4.34 4.48 1uliA1 ALA 18 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1uliA1 ASP 19 H 0.03 0.18 0.18 -0.55 8.40 8.25 1uliA1 ASP 19 HA 0.01 0.19 0.32 -0.75 4.63 4.40 1uliA1 ASP 19 HB2 0.00 -0.10 0.18 -0.04 2.71 2.75 1uliA1 ASP 19 HB3 -0.02 0.08 0.04 -0.04 2.70 2.77 1uliA1 ALA 20 H 0.03 0.07 -0.09 -0.55 8.40 7.87 1uliA1 ALA 20 HA 0.03 0.14 0.42 -0.75 4.34 4.17 1uliA1 ALA 20 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1uliA1 ASP 21 H 0.11 0.08 -0.40 -0.55 8.40 7.64 1uliA1 ASP 21 HA 0.14 0.08 0.46 -0.75 4.63 4.55 1uliA1 ASP 21 HB2 0.28 0.15 0.08 -0.04 2.71 3.18 1uliA1 ASP 21 HB3 0.39 0.02 -0.04 -0.04 2.70 3.04 1uliA1 ILE 22 H 0.16 0.40 -0.21 -0.55 8.25 8.05 1uliA1 ILE 22 HA -0.02 0.01 0.44 -0.75 4.18 3.86 1uliA1 ILE 22 HB -0.06 0.15 0.06 -0.04 1.89 2.00 1uliA1 ILE 22 HG12 -0.34 -0.08 -0.06 -0.04 1.49 0.96 1uliA1 ILE 22 HG13 0.18 -0.01 -0.11 -0.04 1.21 1.23 1uliA1 ILE 22 HG23 -0.32 -0.01 -0.16 -0.04 0.93 0.41 1uliA1 ILE 22 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.59 1uliA1 ALA 23 H 0.03 0.42 -0.14 -0.55 8.40 8.17 1uliA1 ALA 23 HA 0.03 0.04 0.42 -0.75 4.34 4.07 1uliA1 ALA 23 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1uliA1 GLU 24 H 0.07 0.28 -0.42 -0.55 8.60 7.98 1uliA1 GLU 24 HA 0.02 0.05 0.45 -0.75 4.29 4.06 1uliA1 GLU 24 HB2 0.08 0.16 0.05 -0.04 2.09 2.34 1uliA1 GLU 24 HB3 0.04 -0.07 0.05 -0.04 1.99 1.97 1uliA1 GLU 24 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 1uliA1 GLU 24 HG3 0.04 0.16 0.06 -0.04 2.34 2.57 1uliA1 LEU 25 H 0.05 0.47 -0.44 -0.55 8.37 7.91 1uliA1 LEU 25 HA -0.04 0.01 0.51 -0.75 4.35 4.08 1uliA1 LEU 25 HB2 0.06 0.20 0.10 -0.04 1.64 1.95 1uliA1 LEU 25 HB3 -0.16 -0.14 0.13 -0.04 1.64 1.43 1uliA1 LEU 25 HG 0.05 0.23 0.13 -0.04 1.64 2.00 1uliA1 LEU 25 HD13 -0.41 -0.03 -0.02 -0.04 0.93 0.43 1uliA1 LEU 25 HD23 0.07 -0.04 -0.04 -0.04 0.89 0.84 1uliA1 VAL 26 H 0.01 0.43 -0.27 -0.55 8.24 7.87 1uliA1 VAL 26 HA -0.13 0.19 0.94 -0.75 4.13 4.38 1uliA1 VAL 26 HB 0.07 0.06 0.06 -0.04 2.12 2.26 1uliA1 VAL 26 HG13 0.00 -0.04 -0.28 -0.04 0.97 0.60 1uliA1 VAL 26 HG23 -0.13 0.00 -0.15 -0.04 0.95 0.64 1uliA1 ASP 27 H -0.06 0.56 0.16 -0.55 8.40 8.51 1uliA1 ASP 27 HA -0.01 0.18 0.88 -0.75 4.63 4.92 1uliA1 ASP 27 HB2 -0.02 0.20 -0.12 -0.04 2.71 2.73 1uliA1 ASP 27 HB3 -0.03 -0.02 0.16 -0.04 2.70 2.77 1uliA1 GLU 28 H -0.01 0.29 0.08 -0.55 8.60 8.42 1uliA1 GLU 28 HA -0.01 0.13 0.66 -0.75 4.29 4.32 1uliA1 GLU 28 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1uliA1 GLU 28 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 1uliA1 GLU 28 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.31 1uliA1 GLU 28 HG3 -0.01 0.02 -0.30 -0.04 2.34 2.02 1uliA1 ARG 29 H -0.01 0.03 -0.15 -0.55 8.46 7.78 1uliA1 ARG 29 HA -0.00 0.13 0.50 -0.75 4.34 4.21 1uliA1 ARG 29 HB2 -0.00 0.02 0.09 -0.04 1.90 1.96 1uliA1 ARG 29 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.77 1uliA1 ARG 29 HG2 -0.00 0.04 -0.12 -0.04 1.67 1.54 1uliA1 ARG 29 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 1uliA1 ARG 29 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1uliA1 ARG 29 HD3 -0.00 0.00 -0.08 -0.04 3.22 3.10 1uliA1 THR 30 H -0.01 -0.00 -0.13 -0.55 8.28 7.59 1uliA1 THR 30 HA -0.00 0.22 0.79 -0.75 4.39 4.64 1uliA1 THR 30 HB -0.01 0.03 0.02 -0.04 4.32 4.32 1uliA1 THR 30 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1uliA1 GLY 31 H -0.01 0.16 -0.15 -0.55 8.43 7.87 1uliA1 GLY 31 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 1uliA1 GLY 31 HA3 -0.01 0.05 0.10 -0.51 4.01 3.64 1uliA1 ARG 32 H -0.04 0.44 0.24 -0.55 8.46 8.55 1uliA1 ARG 32 HA -0.03 0.29 0.92 -0.75 4.34 4.77 1uliA1 ARG 32 HB2 -0.04 -0.07 -0.00 -0.04 1.90 1.74 1uliA1 ARG 32 HB3 -0.05 0.05 -0.08 -0.04 1.80 1.68 1uliA1 ARG 32 HG2 -0.02 -0.09 -0.62 -0.04 1.67 0.90 1uliA1 ARG 32 HG3 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1uliA1 ARG 32 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 1uliA1 ARG 32 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.11 1uliA1 LEU 33 H -0.06 0.52 0.23 -0.55 8.37 8.52 1uliA1 LEU 33 HA -0.25 0.28 1.00 -0.75 4.35 4.63 1uliA1 LEU 33 HB2 -0.08 -0.08 0.02 -0.04 1.64 1.45 1uliA1 LEU 33 HB3 -0.47 0.06 -0.03 -0.04 1.64 1.16 1uliA1 LEU 33 HG -0.18 -0.09 -0.44 -0.04 1.64 0.89 1uliA1 LEU 33 HD13 -0.37 -0.01 -0.17 -0.04 0.93 0.34 1uliA1 LEU 33 HD23 -0.61 0.04 -0.06 -0.04 0.89 0.22 1uliA1 ASP 34 H -0.25 0.79 0.29 -0.55 8.40 8.68 1uliA1 ASP 34 HA -0.23 0.15 0.65 -0.75 4.63 4.45 1uliA1 ASP 34 HB2 -0.12 0.10 0.15 -0.04 2.71 2.80 1uliA1 ASP 34 HB3 -0.19 -0.06 0.25 -0.04 2.70 2.66 1uliA1 PRO 35 HA -0.15 0.02 0.32 -0.51 4.44 4.12 1uliA1 PRO 35 HB2 -0.21 0.05 0.06 -0.04 2.28 2.14 1uliA1 PRO 35 HB3 -0.48 0.01 0.12 -0.04 2.02 1.62 1uliA1 PRO 35 HG2 -0.48 0.22 0.14 -0.04 2.03 1.87 1uliA1 PRO 35 HG3 -1.43 -0.04 0.13 -0.04 2.03 0.65 1uliA1 PRO 35 HD2 -0.25 0.21 0.09 -0.04 3.68 3.68 1uliA1 PRO 35 HD3 -0.37 0.14 0.24 -0.04 3.65 3.62 1uliA1 ARG 36 H -0.15 0.21 -0.27 -0.55 8.46 7.69 1uliA1 ARG 36 HA -0.03 0.08 0.50 -0.75 4.34 4.13 1uliA1 ARG 36 HB2 -0.02 0.04 0.02 -0.04 1.90 1.90 1uliA1 ARG 36 HB3 0.07 -0.09 0.09 -0.04 1.80 1.84 1uliA1 ARG 36 HG2 0.03 0.00 0.04 -0.04 1.67 1.71 1uliA1 ARG 36 HG3 -0.04 0.15 0.09 -0.04 1.67 1.83 1uliA1 ARG 36 HD2 0.18 -0.08 0.01 -0.04 3.22 3.29 1uliA1 ARG 36 HD3 0.04 0.05 0.00 -0.04 3.22 3.28 1uliA1 ILE 37 H -0.41 0.51 -0.29 -0.55 8.25 7.50 1uliA1 ILE 37 HA -0.33 0.03 0.51 -0.75 4.18 3.64 1uliA1 ILE 37 HB -1.26 -0.03 0.05 -0.04 1.89 0.61 1uliA1 ILE 37 HG12 -1.09 0.22 0.02 -0.04 1.49 0.61 1uliA1 ILE 37 HG13 -1.85 -0.04 -0.30 -0.04 1.21 -1.01 1uliA1 ILE 37 HG23 -0.56 0.03 0.04 -0.04 0.93 0.39 1uliA1 ILE 37 HD13 -1.20 -0.01 -0.07 -0.04 0.88 -0.45 1uliA1 TYR 38 H -0.30 0.53 -0.32 -0.55 8.29 7.65 1uliA1 TYR 38 HA -0.30 0.07 0.67 -0.75 4.56 4.24 1uliA1 TYR 38 HB2 -0.05 0.20 0.05 -0.04 3.06 3.21 1uliA1 TYR 38 HB3 -0.11 -0.07 0.12 -0.04 2.98 2.89 1uliA1 TYR 38 HD2 -0.51 0.03 0.02 -0.04 7.15 6.65 1uliA1 TYR 38 HE2 -0.42 -0.04 -0.17 -0.04 6.85 6.18 1uliA1 THR 39 H -0.01 0.18 -0.22 -0.55 8.28 7.68 1uliA1 THR 39 HA 0.06 0.21 0.88 -0.75 4.39 4.78 1uliA1 THR 39 HB 0.06 -0.03 -0.05 -0.04 4.32 4.26 1uliA1 THR 39 HG23 0.09 0.05 -0.23 -0.04 1.22 1.09 1uliA1 ASP 40 H 0.02 0.46 0.15 -0.55 8.40 8.48 1uliA1 ASP 40 HA 0.14 0.04 0.40 -0.75 4.63 4.45 1uliA1 ASP 40 HB2 0.13 0.14 0.18 -0.04 2.71 3.11 1uliA1 ASP 40 HB3 0.03 -0.02 0.16 -0.04 2.70 2.82 1uliA1 GLU 41 H 0.14 0.18 0.26 -0.55 8.60 8.63 1uliA1 GLU 41 HA 0.16 0.12 0.43 -0.75 4.29 4.24 1uliA1 GLU 41 HB2 0.12 -0.03 0.18 -0.04 2.09 2.32 1uliA1 GLU 41 HB3 0.12 0.01 0.03 -0.04 1.99 2.12 1uliA1 GLU 41 HG2 0.07 0.11 0.12 -0.04 2.34 2.60 1uliA1 GLU 41 HG3 0.06 0.02 0.07 -0.04 2.34 2.45 1uliA1 ALA 42 H 0.24 0.09 -0.03 -0.55 8.40 8.16 1uliA1 ALA 42 HA 0.17 0.10 0.48 -0.75 4.34 4.34 1uliA1 ALA 42 HB3 0.36 0.04 0.07 -0.04 1.41 1.83 1uliA1 LEU 43 H 0.12 0.04 -0.23 -0.55 8.37 7.76 1uliA1 LEU 43 HA -0.12 0.11 0.42 -0.75 4.35 4.00 1uliA1 LEU 43 HB2 -0.03 0.11 0.07 -0.04 1.64 1.75 1uliA1 LEU 43 HB3 0.04 0.05 -0.00 -0.04 1.64 1.69 1uliA1 LEU 43 HG -1.00 -0.10 0.01 -0.04 1.64 0.51 1uliA1 LEU 43 HD13 -0.44 0.03 -0.05 -0.04 0.93 0.44 1uliA1 LEU 43 HD23 -0.94 0.02 -0.04 -0.04 0.89 -0.11 1uliA1 TYR 44 H 0.24 0.31 -0.40 -0.55 8.29 7.90 1uliA1 TYR 44 HA 0.21 0.03 0.35 -0.75 4.56 4.40 1uliA1 TYR 44 HB2 0.13 0.07 0.02 -0.04 3.06 3.24 1uliA1 TYR 44 HB3 0.10 0.14 0.18 -0.04 2.98 3.36 1uliA1 TYR 44 HD2 0.17 0.06 -0.13 -0.04 7.15 7.22 1uliA1 TYR 44 HE2 0.06 0.05 -0.10 -0.04 6.85 6.82 1uliA1 GLU 45 H 0.19 0.52 0.01 -0.55 8.60 8.77 1uliA1 GLU 45 HA -0.08 -0.01 0.50 -0.75 4.29 3.95 1uliA1 GLU 45 HB2 0.09 0.12 0.17 -0.04 2.09 2.43 1uliA1 GLU 45 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1uliA1 GLU 45 HG2 0.11 -0.03 0.06 -0.04 2.34 2.44 1uliA1 GLU 45 HG3 0.21 0.03 0.11 -0.04 2.34 2.66 1uliA1 GLN 46 H 0.02 0.47 -0.27 -0.55 8.47 8.14 1uliA1 GLN 46 HA -0.03 0.03 0.52 -0.75 4.36 4.13 1uliA1 GLN 46 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1uliA1 GLN 46 HB3 -0.08 0.10 0.12 -0.04 2.02 2.12 1uliA1 GLN 46 HG2 -0.15 0.02 -0.03 -0.04 2.40 2.20 1uliA1 GLN 46 HG3 -0.07 -0.07 0.11 -0.04 2.39 2.32 1uliA1 GLN 46 HE21 -0.06 -0.06 0.01 -0.04 6.97 6.81 1uliA1 GLN 46 HE22 -0.18 0.28 0.13 -0.04 7.69 7.87 1uliA1 GLU 47 H -0.02 0.49 -0.12 -0.55 8.60 8.41 1uliA1 GLU 47 HA -0.03 0.04 0.52 -0.75 4.29 4.07 1uliA1 GLU 47 HB2 0.08 0.20 0.21 -0.04 2.09 2.53 1uliA1 GLU 47 HB3 0.36 -0.11 -0.00 -0.04 1.99 2.20 1uliA1 GLU 47 HG2 0.41 -0.03 0.02 -0.04 2.34 2.69 1uliA1 GLU 47 HG3 0.25 0.28 0.03 -0.04 2.34 2.86 1uliA1 LEU 48 H -0.18 0.52 -0.08 -0.55 8.37 8.09 1uliA1 LEU 48 HA 0.13 -0.07 0.45 -0.75 4.35 4.11 1uliA1 LEU 48 HB2 -0.12 0.19 0.15 -0.04 1.64 1.82 1uliA1 LEU 48 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.55 1uliA1 LEU 48 HG -0.71 0.16 0.05 -0.04 1.64 1.10 1uliA1 LEU 48 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 1uliA1 LEU 48 HD23 -0.27 -0.04 0.02 -0.04 0.89 0.55 1uliA1 GLU 49 H -0.04 0.33 -0.33 -0.55 8.60 8.01 1uliA1 GLU 49 HA -0.02 0.05 0.50 -0.75 4.29 4.06 1uliA1 GLU 49 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1uliA1 GLU 49 HB3 -0.04 0.10 0.18 -0.04 1.99 2.19 1uliA1 GLU 49 HG2 -0.04 0.06 -0.28 -0.04 2.34 2.05 1uliA1 GLU 49 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.23 1uliA1 ARG 50 H -0.07 0.66 0.07 -0.55 8.46 8.57 1uliA1 ARG 50 HA -0.08 0.11 0.38 -0.75 4.34 4.00 1uliA1 ARG 50 HB2 -0.16 0.02 0.03 -0.04 1.90 1.75 1uliA1 ARG 50 HB3 -0.17 0.27 0.04 -0.04 1.80 1.90 1uliA1 ARG 50 HG2 -0.09 -0.05 -0.07 -0.04 1.67 1.43 1uliA1 ARG 50 HG3 -0.08 -0.08 0.05 -0.04 1.67 1.51 1uliA1 ARG 50 HD2 -0.14 0.06 0.02 -0.04 3.22 3.13 1uliA1 ARG 50 HD3 -0.14 0.26 -0.03 -0.04 3.22 3.26 1uliA1 ILE 51 H -0.08 0.49 -0.02 -0.55 8.25 8.08 1uliA1 ILE 51 HA -0.11 0.21 0.90 -0.75 4.18 4.42 1uliA1 ILE 51 HB -0.32 0.03 0.19 -0.04 1.89 1.75 1uliA1 ILE 51 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.42 1uliA1 ILE 51 HG13 -0.16 -0.01 -0.25 -0.04 1.21 0.75 1uliA1 ILE 51 HG23 -0.68 -0.01 -0.12 -0.04 0.93 0.08 1uliA1 ILE 51 HD13 0.14 -0.01 -0.01 -0.04 0.88 0.96 1uliA1 PHE 52 H -0.09 0.43 0.13 -0.55 8.34 8.25 1uliA1 PHE 52 HA -0.06 0.04 0.33 -0.75 4.62 4.18 1uliA1 PHE 52 HB2 -0.09 0.07 0.16 -0.04 3.15 3.24 1uliA1 PHE 52 HB3 -0.04 -0.03 -0.02 -0.04 3.06 2.92 1uliA1 PHE 52 HD2 -0.21 0.03 -0.12 -0.04 7.28 6.94 1uliA1 PHE 52 HE2 -0.58 0.02 -0.03 -0.04 7.38 6.76 1uliA1 PHE 52 HZ -2.39 -0.02 -0.06 -0.04 7.32 4.81 1uliA1 GLY 53 H 0.09 0.19 -0.45 -0.55 8.43 7.71 1uliA1 GLY 53 HA2 0.34 -0.02 0.45 -0.51 4.01 4.26 1uliA1 GLY 53 HA3 0.10 0.21 0.34 -0.51 4.01 4.15 1uliA1 ARG 54 H 0.07 0.36 -0.50 -0.55 8.46 7.83 1uliA1 ARG 54 HA 0.12 -0.04 0.72 -0.75 4.34 4.38 1uliA1 ARG 54 HB2 0.48 -0.13 0.15 -0.04 1.90 2.36 1uliA1 ARG 54 HB3 0.17 0.03 -0.22 -0.04 1.80 1.73 1uliA1 ARG 54 HG2 -0.00 0.02 -0.27 -0.04 1.67 1.38 1uliA1 ARG 54 HG3 -0.03 0.05 -0.13 -0.04 1.67 1.52 1uliA1 ARG 54 HD2 -0.28 0.13 -0.06 -0.04 3.22 2.97 1uliA1 ARG 54 HD3 -0.10 -0.21 -0.08 -0.04 3.22 2.79 1uliA1 SER 55 H 0.03 0.22 0.06 -0.55 8.46 8.22 1uliA1 SER 55 HA 0.21 0.10 0.80 -0.75 4.49 4.85 1uliA1 SER 55 HB2 -0.03 -0.05 -0.01 -0.04 3.95 3.83 1uliA1 SER 55 HB3 0.22 0.09 0.08 -0.04 3.93 4.29 1uliA1 TRP 56 H -0.55 0.13 0.12 -0.55 7.97 7.13 1uliA1 TRP 56 HA -0.13 0.29 0.73 -0.75 4.62 4.75 1uliA1 TRP 56 HB2 -0.81 0.02 0.07 -0.04 3.23 2.47 1uliA1 TRP 56 HB3 -0.22 -0.05 -0.13 -0.04 3.23 2.78 1uliA1 TRP 56 HD1 -1.25 0.01 -0.07 -0.04 7.22 5.87 1uliA1 TRP 56 HE1 -0.23 0.53 -0.23 -0.04 10.20 10.23 1uliA1 TRP 56 HE3 0.02 -0.04 -0.46 -0.04 7.59 7.07 1uliA1 TRP 56 HZ2 -0.11 0.05 -0.12 -0.04 7.44 7.22 1uliA1 TRP 56 HZ3 -0.02 0.09 -0.35 -0.04 7.13 6.81 1uliA1 TRP 56 HH2 -0.05 -0.03 -0.31 -0.04 7.19 6.76 1uliA1 LEU 57 H 0.23 0.53 0.35 -0.55 8.37 8.93 1uliA1 LEU 57 HA 0.25 0.10 0.81 -0.75 4.35 4.76 1uliA1 LEU 57 HB2 -0.00 0.02 0.09 -0.04 1.64 1.70 1uliA1 LEU 57 HB3 0.07 0.06 0.02 -0.04 1.64 1.75 1uliA1 LEU 57 HG 0.02 0.15 -0.29 -0.04 1.64 1.48 1uliA1 LEU 57 HD13 0.11 -0.01 0.05 -0.04 0.93 1.04 1uliA1 LEU 57 HD23 0.09 0.02 -0.07 -0.04 0.89 0.89 1uliA1 LEU 58 H 0.07 0.13 0.15 -0.55 8.37 8.17 1uliA1 LEU 58 HA -0.57 0.14 0.56 -0.75 4.35 3.72 1uliA1 LEU 58 HB2 -0.21 -0.02 0.09 -0.04 1.64 1.47 1uliA1 LEU 58 HB3 -0.10 0.03 0.14 -0.04 1.64 1.67 1uliA1 LEU 58 HG -0.09 -0.07 -0.18 -0.04 1.64 1.26 1uliA1 LEU 58 HD13 -0.44 0.05 -0.00 -0.04 0.93 0.49 1uliA1 LEU 58 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.63 1uliA1 MET 59 H -0.21 0.67 0.38 -0.55 8.47 8.77 1uliA1 MET 59 HA -0.03 0.16 0.71 -0.75 4.52 4.60 1uliA1 MET 59 HB2 -0.06 -0.02 -0.21 -0.04 2.15 1.81 1uliA1 MET 59 HB3 -0.04 -0.01 -0.14 -0.04 2.03 1.79 1uliA1 MET 59 HG2 -0.05 0.08 -0.26 -0.04 2.63 2.36 1uliA1 MET 59 HG3 -0.06 -0.02 -0.34 -0.04 2.56 2.10 1uliA1 MET 59 HE3 -0.07 0.09 -0.39 -0.04 2.10 1.69 1uliA1 GLY 60 H -0.09 0.16 0.16 -0.55 8.43 8.12 1uliA1 GLY 60 HA2 0.09 0.05 0.18 -0.51 4.01 3.82 1uliA1 GLY 60 HA3 -0.06 0.21 0.78 -0.51 4.01 4.43 1uliA1 HIS 61 H -0.09 0.30 0.12 -0.55 8.41 8.20 1uliA1 HIS 61 HA -0.00 0.31 0.92 -0.75 4.63 5.10 1uliA1 HIS 61 HB2 0.13 0.06 -0.21 -0.04 3.26 3.20 1uliA1 HIS 61 HB3 -0.11 -0.06 -0.03 -0.04 3.20 2.96 1uliA1 HIS 61 HD2 0.09 0.05 -0.24 -0.04 6.97 6.82 1uliA1 HIS 61 HE1 -0.01 0.21 0.05 -0.04 7.75 7.95 1uliA1 GLU 62 H -0.33 0.72 0.22 -0.55 8.60 8.66 1uliA1 GLU 62 HA -0.01 0.09 0.27 -0.75 4.29 3.88 1uliA1 GLU 62 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.07 1uliA1 GLU 62 HB3 -0.01 0.06 -0.06 -0.04 1.99 1.95 1uliA1 GLU 62 HG2 -0.05 0.03 -0.07 -0.04 2.34 2.20 1uliA1 GLU 62 HG3 -0.16 0.12 -0.05 -0.04 2.34 2.21 1uliA1 THR 63 H 0.54 0.07 -0.21 -0.55 8.28 8.12 1uliA1 THR 63 HA 0.04 0.13 0.35 -0.75 4.39 4.15 1uliA1 THR 63 HB -0.01 0.08 0.15 -0.04 4.32 4.49 1uliA1 THR 63 HG23 0.12 0.02 0.07 -0.04 1.22 1.39 1uliA1 GLN 64 H 0.02 0.37 -0.45 -0.55 8.47 7.86 1uliA1 GLN 64 HA -0.08 0.08 0.67 -0.75 4.36 4.27 1uliA1 GLN 64 HB2 -0.09 0.14 0.06 -0.04 2.15 2.21 1uliA1 GLN 64 HB3 -0.13 0.00 0.03 -0.04 2.02 1.88 1uliA1 GLN 64 HG2 -0.25 0.02 -0.03 -0.04 2.40 2.11 1uliA1 GLN 64 HG3 -0.19 -0.13 -0.03 -0.04 2.39 2.00 1uliA1 GLN 64 HE21 -1.48 0.02 -0.06 -0.04 6.97 5.40 1uliA1 GLN 64 HE22 -0.81 0.07 -0.07 -0.04 7.69 6.85 1uliA1 ILE 65 H -0.01 0.33 -0.26 -0.55 8.25 7.76 1uliA1 ILE 65 HA -0.02 0.12 0.70 -0.75 4.18 4.22 1uliA1 ILE 65 HB 0.02 0.02 0.03 -0.04 1.89 1.93 1uliA1 ILE 65 HG12 -0.01 -0.04 -0.16 -0.04 1.49 1.24 1uliA1 ILE 65 HG13 0.01 0.10 0.02 -0.04 1.21 1.30 1uliA1 ILE 65 HG23 -0.02 0.00 -0.38 -0.04 0.93 0.49 1uliA1 ILE 65 HD13 0.02 -0.00 -0.26 -0.04 0.88 0.60 1uliA1 PRO 66 HA 0.01 0.13 0.38 -0.51 4.44 4.46 1uliA1 PRO 66 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.19 1uliA1 PRO 66 HB3 0.01 -0.00 0.05 -0.04 2.02 2.03 1uliA1 PRO 66 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 1uliA1 PRO 66 HG3 -0.01 0.10 0.03 -0.04 2.03 2.10 1uliA1 PRO 66 HD2 -0.02 0.08 -0.03 -0.04 3.68 3.67 1uliA1 PRO 66 HD3 -0.02 0.24 -0.56 -0.04 3.65 3.27 1uliA1 LYS 67 H 0.01 0.11 -0.12 -0.55 8.42 7.86 1uliA1 LYS 67 HA 0.01 0.16 0.80 -0.75 4.32 4.53 1uliA1 LYS 67 HB2 0.01 0.00 -0.02 -0.04 1.87 1.82 1uliA1 LYS 67 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1uliA1 LYS 67 HG2 0.00 0.03 -0.10 -0.04 1.46 1.35 1uliA1 LYS 67 HG3 -0.00 -0.02 -0.07 -0.04 1.46 1.33 1uliA1 LYS 67 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1uliA1 LYS 67 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1uliA1 LYS 67 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1uliA1 LYS 67 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1uliA1 ALA 68 H 0.02 0.09 0.10 -0.55 8.40 8.07 1uliA1 ALA 68 HA 0.04 0.14 0.21 -0.75 4.34 3.98 1uliA1 ALA 68 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 1uliA1 GLY 69 H 0.08 0.64 0.22 -0.55 8.43 8.82 1uliA1 GLY 69 HA2 0.10 0.01 0.43 -0.51 4.01 4.04 1uliA1 GLY 69 HA3 0.07 0.10 0.68 -0.51 4.01 4.34 1uliA1 ASP 70 H 0.07 0.53 -0.32 -0.55 8.40 8.14 1uliA1 ASP 70 HA 0.03 0.20 0.83 -0.75 4.63 4.93 1uliA1 ASP 70 HB2 0.03 0.15 0.10 -0.04 2.71 2.95 1uliA1 ASP 70 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 1uliA1 PHE 71 H -0.19 0.44 0.41 -0.55 8.34 8.44 1uliA1 PHE 71 HA 0.04 0.38 1.00 -0.75 4.62 5.29 1uliA1 PHE 71 HB2 0.03 0.01 -0.06 -0.04 3.15 3.09 1uliA1 PHE 71 HB3 0.24 -0.01 -0.17 -0.04 3.06 3.08 1uliA1 PHE 71 HD2 0.11 0.14 -0.31 -0.04 7.28 7.18 1uliA1 PHE 71 HE2 0.10 0.00 -0.43 -0.04 7.38 7.01 1uliA1 PHE 71 HZ 0.13 -0.02 -0.30 -0.04 7.32 7.09 1uliA1 MET 72 H 0.12 0.67 0.36 -0.55 8.47 9.08 1uliA1 MET 72 HA 0.02 0.16 0.57 -0.75 4.52 4.52 1uliA1 MET 72 HB2 0.03 0.10 0.22 -0.04 2.15 2.45 1uliA1 MET 72 HB3 -0.05 -0.01 0.15 -0.04 2.03 2.08 1uliA1 MET 72 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 1uliA1 MET 72 HG3 0.04 0.08 -0.11 -0.04 2.56 2.53 1uliA1 MET 72 HE3 -0.03 0.03 -0.13 -0.04 2.10 1.92 1uliA1 THR 73 H 0.13 0.43 0.23 -0.55 8.28 8.52 1uliA1 THR 73 HA -0.01 0.19 0.97 -0.75 4.39 4.78 1uliA1 THR 73 HB 0.02 0.03 0.16 -0.04 4.32 4.50 1uliA1 THR 73 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 1uliA1 ASN 74 H -0.12 0.54 0.36 -0.55 8.53 8.76 1uliA1 ASN 74 HA 0.00 0.07 0.30 -0.75 4.76 4.37 1uliA1 ASN 74 HB2 0.04 0.10 -0.25 -0.04 2.88 2.73 1uliA1 ASN 74 HB3 -0.10 -0.03 -0.07 -0.04 2.79 2.55 1uliA1 ASN 74 HD21 0.19 -0.10 -0.08 -0.04 7.03 6.99 1uliA1 ASN 74 HD22 0.12 0.29 0.06 -0.04 7.74 8.18 1uliA1 TYR 75 H -0.48 0.27 0.15 -0.55 8.29 7.68 1uliA1 TYR 75 HA -0.28 0.23 0.83 -0.75 4.56 4.59 1uliA1 TYR 75 HB2 -1.96 -0.06 -0.01 -0.04 3.06 0.99 1uliA1 TYR 75 HB3 -0.57 0.20 -0.20 -0.04 2.98 2.37 1uliA1 TYR 75 HD2 -0.59 -0.07 -0.48 -0.04 7.15 5.97 1uliA1 TYR 75 HE2 0.10 0.03 -0.16 -0.04 6.85 6.78 1uliA1 MET 76 H -0.00 0.69 0.04 -0.55 8.47 8.65 1uliA1 MET 76 HA 0.03 0.12 0.64 -0.75 4.52 4.57 1uliA1 MET 76 HB2 0.24 -0.02 0.11 -0.04 2.15 2.44 1uliA1 MET 76 HB3 0.07 0.09 0.04 -0.04 2.03 2.18 1uliA1 MET 76 HG2 -0.17 0.09 -0.13 -0.04 2.63 2.38 1uliA1 MET 76 HG3 -0.19 -0.05 -0.36 -0.04 2.56 1.92 1uliA1 MET 76 HE3 -0.73 -0.01 -0.26 -0.04 2.10 1.06 1uliA1 GLY 77 H -0.07 0.20 -0.00 -0.55 8.43 8.01 1uliA1 GLY 77 HA2 -0.70 0.03 0.37 -0.51 4.01 3.20 1uliA1 GLY 77 HA3 -0.19 0.03 0.67 -0.51 4.01 4.01 1uliA1 GLU 78 H -0.05 0.10 0.13 -0.55 8.60 8.24 1uliA1 GLU 78 HA -0.00 0.25 0.81 -0.75 4.29 4.59 1uliA1 GLU 78 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1uliA1 GLU 78 HB3 0.04 -0.00 0.16 -0.04 1.99 2.15 1uliA1 GLU 78 HG2 -0.06 0.31 -0.02 -0.04 2.34 2.53 1uliA1 GLU 78 HG3 0.03 -0.12 -0.15 -0.04 2.34 2.07 1uliA1 ASP 79 H 0.10 0.41 -0.19 -0.55 8.40 8.18 1uliA1 ASP 79 HA 0.06 0.18 0.85 -0.75 4.63 4.96 1uliA1 ASP 79 HB2 0.26 0.17 0.17 -0.04 2.71 3.27 1uliA1 ASP 79 HB3 0.19 0.00 -0.08 -0.04 2.70 2.78 1uliA1 PRO 80 HA -1.00 0.23 0.62 -0.51 4.44 3.78 1uliA1 PRO 80 HB2 -0.29 0.02 0.05 -0.04 2.28 2.03 1uliA1 PRO 80 HB3 -0.51 0.03 0.08 -0.04 2.02 1.58 1uliA1 PRO 80 HG2 -0.08 -0.01 0.13 -0.04 2.03 2.02 1uliA1 PRO 80 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1uliA1 PRO 80 HD2 -0.01 0.01 0.21 -0.04 3.68 3.86 1uliA1 PRO 80 HD3 0.06 0.34 0.24 -0.04 3.65 4.25 1uliA1 VAL 81 H -0.37 0.76 0.34 -0.55 8.24 8.41 1uliA1 VAL 81 HA -0.13 0.10 0.99 -0.75 4.13 4.33 1uliA1 VAL 81 HB -0.19 0.05 -0.18 -0.04 2.12 1.75 1uliA1 VAL 81 HG13 0.01 0.01 -0.43 -0.04 0.97 0.51 1uliA1 VAL 81 HG23 -0.20 0.00 -0.42 -0.04 0.95 0.29 1uliA1 MET 82 H -0.50 0.72 0.22 -0.55 8.47 8.36 1uliA1 MET 82 HA -0.28 0.18 0.85 -0.75 4.52 4.51 1uliA1 MET 82 HB2 -1.75 0.00 0.02 -0.04 2.15 0.38 1uliA1 MET 82 HB3 -0.73 0.02 -0.15 -0.04 2.03 1.14 1uliA1 MET 82 HG2 -0.41 -0.04 -0.21 -0.04 2.63 1.92 1uliA1 MET 82 HG3 -0.58 -0.07 -0.14 -0.04 2.56 1.73 1uliA1 MET 82 HE3 -1.23 -0.01 -0.20 -0.04 2.10 0.62 1uliA1 VAL 83 H -0.09 0.69 0.23 -0.55 8.24 8.53 1uliA1 VAL 83 HA -0.10 0.32 0.95 -0.75 4.13 4.55 1uliA1 VAL 83 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 1uliA1 VAL 83 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.67 1uliA1 VAL 83 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.63 1uliA1 VAL 84 H 0.03 0.56 0.21 -0.55 8.24 8.49 1uliA1 VAL 84 HA 0.17 0.32 1.06 -0.75 4.13 4.92 1uliA1 VAL 84 HB 0.24 -0.03 -0.02 -0.04 2.12 2.26 1uliA1 VAL 84 HG13 0.32 0.03 -0.23 -0.04 0.97 1.05 1uliA1 VAL 84 HG23 0.11 -0.02 -0.39 -0.04 0.95 0.61 1uliA1 ARG 85 H 0.12 0.76 0.28 -0.55 8.46 9.06 1uliA1 ARG 85 HA 0.07 0.19 0.74 -0.75 4.34 4.58 1uliA1 ARG 85 HB2 0.05 0.17 0.08 -0.04 1.90 2.16 1uliA1 ARG 85 HB3 0.06 0.01 0.14 -0.04 1.80 1.97 1uliA1 ARG 85 HG2 0.03 -0.03 -0.61 -0.04 1.67 1.02 1uliA1 ARG 85 HG3 0.04 -0.03 -0.32 -0.04 1.67 1.32 1uliA1 ARG 85 HD2 0.03 -0.12 -0.09 -0.04 3.22 2.99 1uliA1 ARG 85 HD3 0.04 0.06 -0.16 -0.04 3.22 3.12 1uliA1 GLN 86 H 0.06 0.82 0.21 -0.55 8.47 9.02 1uliA1 GLN 86 HA 0.08 0.12 0.71 -0.75 4.36 4.51 1uliA1 GLN 86 HB2 0.05 -0.13 0.01 -0.04 2.15 2.04 1uliA1 GLN 86 HB3 0.06 -0.16 0.11 -0.04 2.02 1.98 1uliA1 GLN 86 HG2 0.09 0.25 -0.15 -0.04 2.40 2.54 1uliA1 GLN 86 HG3 0.08 -0.04 -0.10 -0.04 2.39 2.28 1uliA1 GLN 86 HE21 0.23 0.42 -0.41 -0.04 6.97 7.17 1uliA1 GLN 86 HE22 0.15 0.30 -0.33 -0.04 7.69 7.78 1uliA1 LYS 87 H 0.04 0.14 0.14 -0.55 8.42 8.19 1uliA1 LYS 87 HA 0.03 0.12 0.40 -0.75 4.32 4.12 1uliA1 LYS 87 HB2 0.02 -0.04 0.11 -0.04 1.87 1.92 1uliA1 LYS 87 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 1uliA1 LYS 87 HG2 0.01 0.05 0.05 -0.04 1.46 1.54 1uliA1 LYS 87 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1uliA1 LYS 87 HD2 0.01 -0.04 0.05 -0.04 1.69 1.68 1uliA1 LYS 87 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1uliA1 LYS 87 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1uliA1 LYS 87 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1uliA1 ASN 88 H 0.03 0.00 -0.25 -0.55 8.53 7.76 1uliA1 ASN 88 HA 0.02 0.25 0.81 -0.75 4.76 5.08 1uliA1 ASN 88 HB2 0.02 0.06 0.17 -0.04 2.88 3.09 1uliA1 ASN 88 HB3 0.02 -0.00 0.03 -0.04 2.79 2.80 1uliA1 ASN 88 HD21 0.03 0.03 -0.01 -0.04 7.03 7.03 1uliA1 ASN 88 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 1uliA1 GLY 89 H 0.03 0.38 -0.46 -0.55 8.43 7.83 1uliA1 GLY 89 HA2 0.02 0.11 0.27 -0.51 4.01 3.90 1uliA1 GLY 89 HA3 0.02 0.12 0.61 -0.51 4.01 4.24 1uliA1 GLU 90 H 0.03 -0.09 -0.52 -0.55 8.60 7.48 1uliA1 GLU 90 HA 0.03 0.08 0.28 -0.75 4.29 3.93 1uliA1 GLU 90 HB2 0.04 0.00 -0.01 -0.04 2.09 2.08 1uliA1 GLU 90 HB3 0.05 -0.12 -0.05 -0.04 1.99 1.83 1uliA1 GLU 90 HG2 0.05 0.14 -0.25 -0.04 2.34 2.24 1uliA1 GLU 90 HG3 0.04 0.02 -0.00 -0.04 2.34 2.36 1uliA1 ILE 91 H 0.04 0.14 0.13 -0.55 8.25 8.01 1uliA1 ILE 91 HA 0.06 0.34 0.88 -0.75 4.18 4.70 1uliA1 ILE 91 HB 0.03 -0.08 0.05 -0.04 1.89 1.85 1uliA1 ILE 91 HG12 0.03 0.10 -0.14 -0.04 1.49 1.44 1uliA1 ILE 91 HG13 0.02 0.04 -0.21 -0.04 1.21 1.02 1uliA1 ILE 91 HG23 0.02 -0.00 -0.33 -0.04 0.93 0.57 1uliA1 ILE 91 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 1uliA1 ARG 92 H 0.09 0.62 0.18 -0.55 8.46 8.80 1uliA1 ARG 92 HA 0.09 0.14 0.83 -0.75 4.34 4.64 1uliA1 ARG 92 HB2 0.21 0.06 0.07 -0.04 1.90 2.20 1uliA1 ARG 92 HB3 0.28 0.09 -0.10 -0.04 1.80 2.03 1uliA1 ARG 92 HG2 0.10 -0.08 -0.23 -0.04 1.67 1.42 1uliA1 ARG 92 HG3 0.14 -0.10 -0.06 -0.04 1.67 1.61 1uliA1 ARG 92 HD2 0.14 0.20 0.01 -0.04 3.22 3.53 1uliA1 ARG 92 HD3 0.12 0.06 0.02 -0.04 3.22 3.37 1uliA1 VAL 93 H 0.05 0.29 0.12 -0.55 8.24 8.16 1uliA1 VAL 93 HA -0.15 0.54 0.89 -0.75 4.13 4.64 1uliA1 VAL 93 HB -0.14 -0.02 -0.01 -0.04 2.12 1.91 1uliA1 VAL 93 HG13 -0.27 -0.01 -0.27 -0.04 0.97 0.37 1uliA1 VAL 93 HG23 -0.08 -0.01 -0.31 -0.04 0.95 0.51 1uliA1 PHE 94 H -0.46 0.47 0.19 -0.55 8.34 7.99 1uliA1 PHE 94 HA 0.15 0.20 0.80 -0.75 4.62 5.00 1uliA1 PHE 94 HB2 0.06 0.11 -0.08 -0.04 3.15 3.20 1uliA1 PHE 94 HB3 0.06 0.01 -0.12 -0.04 3.06 2.97 1uliA1 PHE 94 HD2 -0.03 0.15 -0.37 -0.04 7.28 7.00 1uliA1 PHE 94 HE2 -0.11 0.02 -0.27 -0.04 7.38 6.97 1uliA1 PHE 94 HZ -0.25 -0.04 -0.22 -0.04 7.32 6.77 1uliA1 LEU 95 H 0.41 0.61 0.16 -0.55 8.37 9.00 1uliA1 LEU 95 HA 0.20 0.15 0.50 -0.75 4.35 4.44 1uliA1 LEU 95 HB2 0.13 0.04 0.15 -0.04 1.64 1.92 1uliA1 LEU 95 HB3 0.11 -0.10 0.16 -0.04 1.64 1.77 1uliA1 LEU 95 HG 0.02 -0.01 -0.17 -0.04 1.64 1.44 1uliA1 LEU 95 HD13 0.02 0.06 -0.03 -0.04 0.93 0.94 1uliA1 LEU 95 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 1uliA1 ASN 96 H -0.03 0.77 0.25 -0.55 8.53 8.98 1uliA1 ASN 96 HA -0.04 0.02 0.54 -0.75 4.76 4.53 1uliA1 ASN 96 HB2 -0.18 0.01 -0.25 -0.04 2.88 2.42 1uliA1 ASN 96 HB3 -0.11 0.05 0.09 -0.04 2.79 2.78 1uliA1 ASN 96 HD21 -0.12 0.35 0.09 -0.04 7.03 7.30 1uliA1 ASN 96 HD22 -0.13 0.05 -0.06 -0.04 7.74 7.56 1uliA1 GLN 97 H 0.03 0.59 -0.23 -0.55 8.47 8.31 1uliA1 GLN 97 HA 0.00 0.22 0.64 -0.75 4.36 4.47 1uliA1 GLN 97 HB2 0.00 0.08 -0.31 -0.04 2.15 1.88 1uliA1 GLN 97 HB3 0.02 -0.06 -0.13 -0.04 2.02 1.80 1uliA1 GLN 97 HG2 0.03 0.07 -0.44 -0.04 2.40 2.02 1uliA1 GLN 97 HG3 0.01 0.17 -0.06 -0.04 2.39 2.48 1uliA1 GLN 97 HE21 -0.02 -0.00 -0.08 -0.04 6.97 6.83 1uliA1 GLN 97 HE22 0.00 -0.05 -0.14 -0.04 7.69 7.45 1uliA1 CYS 98 H 0.03 0.61 0.03 -0.55 8.50 8.62 1uliA1 CYS 98 HA 0.11 0.13 0.52 -0.75 4.58 4.58 1uliA1 CYS 98 HB2 0.10 0.11 0.05 -0.04 2.97 3.18 1uliA1 CYS 98 HB3 0.05 -0.21 0.14 -0.04 2.97 2.91 1uliA1 ARG 99 H 0.29 0.26 0.15 -0.55 8.46 8.61 1uliA1 ARG 99 HA 0.15 0.14 0.40 -0.75 4.34 4.28 1uliA1 ARG 99 HB2 0.59 0.14 0.07 -0.04 1.90 2.65 1uliA1 ARG 99 HB3 0.59 0.01 0.09 -0.04 1.80 2.45 1uliA1 ARG 99 HG2 0.16 -0.04 -0.09 -0.04 1.67 1.66 1uliA1 ARG 99 HG3 0.24 0.01 -0.22 -0.04 1.67 1.65 1uliA1 ARG 99 HD2 0.06 0.14 -0.18 -0.04 3.22 3.20 1uliA1 ARG 99 HD3 0.28 -0.00 -0.16 -0.04 3.22 3.29 1uliA1 HIS 100 H -0.18 -0.08 -0.34 -0.55 8.41 7.27 1uliA1 HIS 100 HA -0.53 0.17 0.55 -0.75 4.63 4.07 1uliA1 HIS 100 HB2 -2.61 0.02 0.06 -0.04 3.26 0.70 1uliA1 HIS 100 HB3 -0.84 -0.21 0.10 -0.04 3.20 2.21 1uliA1 HIS 100 HD2 -0.36 0.06 -0.00 -0.04 6.97 6.62 1uliA1 HIS 100 HE1 -1.75 0.02 -0.06 -0.04 7.75 5.91 1uliA1 ARG 101 H -0.23 -0.10 -0.02 -0.55 8.46 7.56 1uliA1 ARG 101 HA -0.18 0.29 0.58 -0.75 4.34 4.27 1uliA1 ARG 101 HB2 -0.26 -0.12 0.01 -0.04 1.90 1.49 1uliA1 ARG 101 HB3 -0.03 0.03 0.18 -0.04 1.80 1.94 1uliA1 ARG 101 HG2 -0.98 0.01 -0.36 -0.04 1.67 0.30 1uliA1 ARG 101 HG3 -0.45 -0.03 -0.05 -0.04 1.67 1.10 1uliA1 ARG 101 HD2 -0.11 -0.04 0.05 -0.04 3.22 3.08 1uliA1 ARG 101 HD3 -0.20 0.15 0.15 -0.04 3.22 3.28 1uliA1 GLY 102 H -0.02 0.26 0.02 -0.55 8.43 8.14 1uliA1 GLY 102 HA2 0.02 0.16 0.25 -0.51 4.01 3.93 1uliA1 GLY 102 HA3 0.02 0.12 0.20 -0.51 4.01 3.84 1uliA1 MET 103 H 0.08 -0.12 -0.16 -0.55 8.47 7.73 1uliA1 MET 103 HA 0.04 0.14 0.36 -0.75 4.52 4.30 1uliA1 MET 103 HB2 0.19 0.03 0.03 -0.04 2.15 2.36 1uliA1 MET 103 HB3 0.13 -0.15 0.01 -0.04 2.03 1.98 1uliA1 MET 103 HG2 0.08 -0.19 -0.01 -0.04 2.63 2.46 1uliA1 MET 103 HG3 0.05 0.29 -0.21 -0.04 2.56 2.65 1uliA1 MET 103 HE3 -0.01 0.03 0.02 -0.04 2.10 2.09 1uliA1 ARG 104 H 0.01 0.11 0.15 -0.55 8.46 8.18 1uliA1 ARG 104 HA -0.01 0.36 0.53 -0.75 4.34 4.46 1uliA1 ARG 104 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 1uliA1 ARG 104 HB3 0.00 -0.08 0.01 -0.04 1.80 1.68 1uliA1 ARG 104 HG2 -0.04 -0.06 -0.15 -0.04 1.67 1.38 1uliA1 ARG 104 HG3 -0.03 0.20 0.11 -0.04 1.67 1.90 1uliA1 ARG 104 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.04 1uliA1 ARG 104 HD3 -0.01 0.07 0.01 -0.04 3.22 3.25 1uliA1 ILE 105 H -0.05 0.18 -0.16 -0.55 8.25 7.67 1uliA1 ILE 105 HA 0.02 -0.06 0.22 -0.75 4.18 3.61 1uliA1 ILE 105 HB -0.13 0.02 -0.02 -0.04 1.89 1.73 1uliA1 ILE 105 HG12 -0.19 -0.09 -0.15 -0.04 1.49 1.03 1uliA1 ILE 105 HG13 -0.08 -0.01 -0.21 -0.04 1.21 0.87 1uliA1 ILE 105 HG23 -0.10 -0.00 -0.30 -0.04 0.93 0.49 1uliA1 ILE 105 HD13 -0.42 0.05 -0.15 -0.04 0.88 0.32 1uliA1 CYS 106 H -0.13 0.18 -0.16 -0.55 8.50 7.84 1uliA1 CYS 106 HA -0.02 0.14 0.88 -0.75 4.58 4.82 1uliA1 CYS 106 HB2 -0.43 0.00 -0.20 -0.04 2.97 2.30 1uliA1 CYS 106 HB3 -0.38 0.04 -0.03 -0.04 2.97 2.55 1uliA1 ARG 107 H 0.04 0.11 0.10 -0.55 8.46 8.15 1uliA1 ARG 107 HA 0.03 0.26 0.75 -0.75 4.34 4.62 1uliA1 ARG 107 HB2 0.04 -0.02 0.05 -0.04 1.90 1.93 1uliA1 ARG 107 HB3 0.04 0.01 0.12 -0.04 1.80 1.93 1uliA1 ARG 107 HG2 0.02 0.01 -0.03 -0.04 1.67 1.62 1uliA1 ARG 107 HG3 0.01 0.00 -0.41 -0.04 1.67 1.23 1uliA1 ARG 107 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1uliA1 ARG 107 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1uliA1 ALA 108 H 0.11 -0.01 -0.08 -0.55 8.40 7.87 1uliA1 ALA 108 HA 0.09 0.18 0.85 -0.75 4.34 4.71 1uliA1 ALA 108 HB3 0.19 0.01 0.07 -0.04 1.41 1.64 1uliA1 ASP 109 H 0.06 0.13 0.17 -0.55 8.40 8.21 1uliA1 ASP 109 HA 0.08 0.13 0.49 -0.75 4.63 4.58 1uliA1 ASP 109 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.73 1uliA1 ASP 109 HB3 -0.05 0.04 0.09 -0.04 2.70 2.74 1uliA1 GLY 110 H 0.02 0.12 -0.08 -0.55 8.43 7.95 1uliA1 GLY 110 HA2 -0.64 0.14 0.27 -0.51 4.01 3.28 1uliA1 GLY 110 HA3 -0.27 0.12 0.46 -0.51 4.01 3.81 1uliA1 GLY 111 H -0.83 0.58 0.36 -0.55 8.43 7.99 1uliA1 GLY 111 HA2 -0.23 0.03 0.38 -0.51 4.01 3.68 1uliA1 GLY 111 HA3 -0.26 0.06 0.66 -0.51 4.01 3.96 1uliA1 ASN 112 H 0.05 0.22 0.14 -0.55 8.53 8.39 1uliA1 ASN 112 HA 0.14 0.37 0.75 -0.75 4.76 5.27 1uliA1 ASN 112 HB2 -0.00 0.00 -0.17 -0.04 2.88 2.67 1uliA1 ASN 112 HB3 0.03 -0.06 0.05 -0.04 2.79 2.77 1uliA1 ASN 112 HD21 0.04 0.46 -0.07 -0.04 7.03 7.42 1uliA1 ASN 112 HD22 0.03 -0.05 -0.23 -0.04 7.74 7.44 1uliA1 ALA 113 H 0.21 0.66 0.24 -0.55 8.40 8.97 1uliA1 ALA 113 HA 0.01 0.11 0.90 -0.75 4.34 4.62 1uliA1 ALA 113 HB3 -0.25 0.04 -0.02 -0.04 1.41 1.13 1uliA1 LYS 114 H -0.11 0.12 0.20 -0.55 8.42 8.07 1uliA1 LYS 114 HA -0.07 0.17 0.82 -0.75 4.32 4.49 1uliA1 LYS 114 HB2 -0.05 -0.00 0.06 -0.04 1.87 1.84 1uliA1 LYS 114 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.78 1uliA1 LYS 114 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.39 1uliA1 LYS 114 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.17 1uliA1 LYS 114 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1uliA1 LYS 114 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1uliA1 LYS 114 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1uliA1 LYS 114 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 1uliA1 SER 115 H -0.28 0.19 0.16 -0.55 8.46 7.99 1uliA1 SER 115 HA -0.21 0.04 0.27 -0.75 4.49 3.84 1uliA1 SER 115 HB2 -0.02 0.17 0.13 -0.04 3.95 4.18 1uliA1 SER 115 HB3 -0.06 0.07 -0.03 -0.04 3.93 3.86 1uliA1 PHE 116 H 0.10 0.64 0.17 -0.55 8.34 8.70 1uliA1 PHE 116 HA 0.04 0.13 0.71 -0.75 4.62 4.75 1uliA1 PHE 116 HB2 0.11 -0.03 -0.05 -0.04 3.15 3.14 1uliA1 PHE 116 HB3 0.03 0.06 -0.16 -0.04 3.06 2.95 1uliA1 PHE 116 HD2 -0.02 0.04 -0.17 -0.04 7.28 7.09 1uliA1 PHE 116 HE2 -0.46 0.04 -0.18 -0.04 7.38 6.74 1uliA1 PHE 116 HZ -0.30 0.07 -0.20 -0.04 7.32 6.85 1uliA1 THR 117 H 0.20 0.24 0.09 -0.55 8.28 8.27 1uliA1 THR 117 HA 0.26 0.19 0.98 -0.75 4.39 5.06 1uliA1 THR 117 HB 0.12 -0.02 0.02 -0.04 4.32 4.39 1uliA1 THR 117 HG23 0.12 0.06 -0.18 -0.04 1.22 1.19 1uliA1 CYS 118 H 0.34 0.65 0.18 -0.55 8.50 9.12 1uliA1 CYS 118 HA 0.17 0.19 0.67 -0.75 4.58 4.85 1uliA1 CYS 118 HB2 0.35 0.09 0.09 -0.04 2.97 3.46 1uliA1 CYS 118 HB3 0.29 -0.11 0.18 -0.04 2.97 3.28 1uliA1 SER 119 H 0.11 0.28 0.16 -0.55 8.46 8.46 1uliA1 SER 119 HA 0.10 0.13 0.36 -0.75 4.49 4.32 1uliA1 SER 119 HB2 0.04 0.02 0.08 -0.04 3.95 4.05 1uliA1 SER 119 HB3 0.06 0.07 0.11 -0.04 3.93 4.13 1uliA1 TYR 120 H 0.19 -0.04 -0.31 -0.55 8.29 7.58 1uliA1 TYR 120 HA -0.13 0.18 0.41 -0.75 4.56 4.27 1uliA1 TYR 120 HB2 -0.03 -0.02 0.05 -0.04 3.06 3.02 1uliA1 TYR 120 HB3 0.03 -0.14 0.08 -0.04 2.98 2.90 1uliA1 TYR 120 HD2 -0.18 -0.01 0.00 -0.04 7.15 6.92 1uliA1 TYR 120 HE2 -0.06 0.04 -0.02 -0.04 6.85 6.77 1uliA1 HIS 121 H 0.18 -0.06 0.00 -0.55 8.41 7.99 1uliA1 HIS 121 HA 0.10 0.33 0.88 -0.75 4.63 5.19 1uliA1 HIS 121 HB2 -0.15 -0.09 0.04 -0.04 3.26 3.02 1uliA1 HIS 121 HB3 0.06 0.07 0.15 -0.04 3.20 3.43 1uliA1 HIS 121 HD2 -0.04 0.03 -0.03 -0.04 6.97 6.89 1uliA1 HIS 121 HE1 -1.64 0.02 -0.08 -0.04 7.75 6.00 1uliA1 GLY 122 H 0.19 0.20 -0.11 -0.55 8.43 8.16 1uliA1 GLY 122 HA2 0.16 0.18 0.26 -0.51 4.01 4.10 1uliA1 GLY 122 HA3 0.17 0.05 0.20 -0.51 4.01 3.92 1uliA1 TRP 123 H 0.42 -0.11 -0.22 -0.55 7.97 7.51 1uliA1 TRP 123 HA -0.13 0.18 0.67 -0.75 4.62 4.58 1uliA1 TRP 123 HB2 0.11 -0.16 0.12 -0.04 3.23 3.26 1uliA1 TRP 123 HB3 -0.18 0.07 0.03 -0.04 3.23 3.11 1uliA1 TRP 123 HD1 -0.11 0.10 -0.10 -0.04 7.22 7.07 1uliA1 TRP 123 HE1 -0.50 0.08 -0.03 -0.04 10.20 9.71 1uliA1 TRP 123 HE3 0.04 -0.00 -0.00 -0.04 7.59 7.59 1uliA1 TRP 123 HZ2 -0.89 0.05 -0.05 -0.04 7.44 6.51 1uliA1 TRP 123 HZ3 0.01 0.13 -0.05 -0.04 7.13 7.19 1uliA1 TRP 123 HH2 -0.50 0.07 -0.07 -0.04 7.19 6.65 1uliA1 ALA 124 H -0.23 0.65 0.46 -0.55 8.40 8.74 1uliA1 ALA 124 HA 0.10 0.19 1.09 -0.75 4.34 4.97 1uliA1 ALA 124 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1uliA1 TYR 125 H 0.23 0.77 0.42 -0.55 8.29 9.15 1uliA1 TYR 125 HA 0.01 0.23 1.04 -0.75 4.56 5.09 1uliA1 TYR 125 HB2 0.18 -0.01 0.05 -0.04 3.06 3.24 1uliA1 TYR 125 HB3 0.00 0.01 -0.08 -0.04 2.98 2.88 1uliA1 TYR 125 HD2 0.06 0.10 -0.39 -0.04 7.15 6.87 1uliA1 TYR 125 HE2 0.18 0.00 -0.10 -0.04 6.85 6.89 1uliA1 ASP 126 H 0.07 0.40 0.24 -0.55 8.40 8.57 1uliA1 ASP 126 HA 0.02 0.22 0.82 -0.75 4.63 4.94 1uliA1 ASP 126 HB2 0.02 -0.02 0.21 -0.04 2.71 2.88 1uliA1 ASP 126 HB3 0.01 0.08 0.13 -0.04 2.70 2.87 1uliA1 THR 127 H 0.03 0.22 0.09 -0.55 8.28 8.07 1uliA1 THR 127 HA 0.26 0.14 0.22 -0.75 4.39 4.26 1uliA1 THR 127 HB 0.16 0.12 -0.01 -0.04 4.32 4.55 1uliA1 THR 127 HG23 -0.09 0.04 -0.16 -0.04 1.22 0.97 1uliA1 GLY 128 H 0.09 -0.05 -0.37 -0.55 8.43 7.56 1uliA1 GLY 128 HA2 0.20 0.22 0.59 -0.51 4.01 4.51 1uliA1 GLY 128 HA3 0.08 -0.03 0.21 -0.51 4.01 3.75 1uliA1 GLY 129 H -0.02 0.41 -0.46 -0.55 8.43 7.81 1uliA1 GLY 129 HA2 -0.65 0.03 0.16 -0.51 4.01 3.05 1uliA1 GLY 129 HA3 -1.56 0.17 0.38 -0.51 4.01 2.49 1uliA1 ASN 130 H -0.02 -0.10 -0.32 -0.55 8.53 7.53 1uliA1 ASN 130 HA 0.02 0.21 0.74 -0.75 4.76 4.97 1uliA1 ASN 130 HB2 0.00 -0.15 -0.04 -0.04 2.88 2.65 1uliA1 ASN 130 HB3 -0.01 0.09 -0.08 -0.04 2.79 2.75 1uliA1 ASN 130 HD21 0.02 0.06 -0.07 -0.04 7.03 7.00 1uliA1 ASN 130 HD22 0.01 -0.14 -0.05 -0.04 7.74 7.52 1uliA1 LEU 131 H 0.04 0.22 0.08 -0.55 8.37 8.17 1uliA1 LEU 131 HA -0.46 0.15 0.65 -0.75 4.35 3.94 1uliA1 LEU 131 HB2 0.03 0.05 -0.03 -0.04 1.64 1.65 1uliA1 LEU 131 HB3 -0.05 0.15 0.11 -0.04 1.64 1.81 1uliA1 LEU 131 HG -0.40 -0.07 -0.26 -0.04 1.64 0.87 1uliA1 LEU 131 HD13 -0.60 0.04 -0.03 -0.04 0.93 0.31 1uliA1 LEU 131 HD23 -0.34 0.02 -0.07 -0.04 0.89 0.46 1uliA1 VAL 132 H -0.24 0.56 0.41 -0.55 8.24 8.42 1uliA1 VAL 132 HA -0.12 0.17 0.86 -0.75 4.13 4.28 1uliA1 VAL 132 HB -0.08 -0.01 0.03 -0.04 2.12 2.02 1uliA1 VAL 132 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.73 1uliA1 VAL 132 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.64 1uliA1 SER 133 H -0.27 0.36 0.25 -0.55 8.46 8.25 1uliA1 SER 133 HA -0.25 0.09 0.22 -0.75 4.49 3.80 1uliA1 SER 133 HB2 -0.15 -0.04 0.07 -0.04 3.95 3.78 1uliA1 SER 133 HB3 -0.13 0.15 -0.01 -0.04 3.93 3.90 1uliA1 VAL 134 H -0.30 0.26 0.07 -0.55 8.24 7.71 1uliA1 VAL 134 HA -0.59 0.15 0.77 -0.75 4.13 3.71 1uliA1 VAL 134 HB -0.62 -0.05 0.06 -0.04 2.12 1.47 1uliA1 VAL 134 HG13 -0.81 0.03 -0.18 -0.04 0.97 -0.04 1uliA1 VAL 134 HG23 -1.83 -0.01 -0.19 -0.04 0.95 -1.12 1uliA1 PRO 135 HA -0.16 -0.05 0.49 -0.51 4.44 4.22 1uliA1 PRO 135 HB2 0.22 0.06 0.01 -0.04 2.28 2.54 1uliA1 PRO 135 HB3 -0.10 -0.01 0.07 -0.04 2.02 1.95 1uliA1 PRO 135 HG2 0.17 0.22 0.07 -0.04 2.03 2.44 1uliA1 PRO 135 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 1uliA1 PRO 135 HD2 0.22 0.12 0.05 -0.04 3.68 4.03 1uliA1 PRO 135 HD3 -0.01 0.24 -0.08 -0.04 3.65 3.77 1uliA1 PHE 136 H -0.35 0.11 0.20 -0.55 8.34 7.74 1uliA1 PHE 136 HA 0.02 -0.03 0.36 -0.75 4.62 4.21 1uliA1 PHE 136 HB2 0.09 0.25 -0.03 -0.04 3.15 3.42 1uliA1 PHE 136 HB3 0.03 -0.07 0.20 -0.04 3.06 3.18 1uliA1 PHE 136 HD2 0.05 0.03 -0.11 -0.04 7.28 7.20 1uliA1 PHE 136 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 1uliA1 PHE 136 HZ 0.03 0.02 -0.01 -0.04 7.32 7.31 1uliA1 GLU 137 H -0.00 0.19 -0.08 -0.55 8.60 8.16 1uliA1 GLU 137 HA 0.21 0.09 0.23 -0.75 4.29 4.07 1uliA1 GLU 137 HB2 -0.15 0.19 0.13 -0.04 2.09 2.22 1uliA1 GLU 137 HB3 -0.06 -0.08 0.07 -0.04 1.99 1.88 1uliA1 GLU 137 HG2 -0.02 0.10 -0.20 -0.04 2.34 2.17 1uliA1 GLU 137 HG3 -0.15 -0.02 0.03 -0.04 2.34 2.15 1uliA1 GLU 138 H 0.03 0.01 -0.14 -0.55 8.60 7.95 1uliA1 GLU 138 HA 0.02 0.15 0.25 -0.75 4.29 3.95 1uliA1 GLU 138 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1uliA1 GLU 138 HB3 0.02 -0.09 0.08 -0.04 1.99 1.96 1uliA1 GLU 138 HG2 0.02 0.01 -0.25 -0.04 2.34 2.08 1uliA1 GLU 138 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 1uliA1 GLN 139 H 0.08 -0.00 -0.24 -0.55 8.47 7.76 1uliA1 GLN 139 HA 0.01 0.13 0.47 -0.75 4.36 4.22 1uliA1 GLN 139 HB2 0.00 0.04 -0.01 -0.04 2.15 2.14 1uliA1 GLN 139 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 1uliA1 GLN 139 HG2 0.14 0.11 0.10 -0.04 2.40 2.71 1uliA1 GLN 139 HG3 0.06 0.03 0.02 -0.04 2.39 2.45 1uliA1 GLN 139 HE21 0.14 -0.01 0.01 -0.04 6.97 7.07 1uliA1 GLN 139 HE22 0.09 0.04 0.01 -0.04 7.69 7.79 1uliA1 ALA 140 H 0.05 0.34 -0.04 -0.55 8.40 8.21 1uliA1 ALA 140 HA -0.15 0.13 0.56 -0.75 4.34 4.12 1uliA1 ALA 140 HB3 -0.20 0.01 0.05 -0.04 1.41 1.23 1uliA1 PHE 141 H 0.11 0.35 -0.10 -0.55 8.34 8.15 1uliA1 PHE 141 HA -0.05 0.16 0.86 -0.75 4.62 4.83 1uliA1 PHE 141 HB2 -0.11 0.02 0.17 -0.04 3.15 3.18 1uliA1 PHE 141 HB3 -0.14 -0.10 0.13 -0.04 3.06 2.91 1uliA1 PHE 141 HD2 -0.08 0.01 -0.11 -0.04 7.28 7.06 1uliA1 PHE 141 HE2 0.06 0.03 -0.08 -0.04 7.38 7.35 1uliA1 PHE 141 HZ 0.05 -0.02 -0.06 -0.04 7.32 7.24 1uliA1 PRO 142 HA 0.02 0.13 0.30 -0.51 4.44 4.39 1uliA1 PRO 142 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 1uliA1 PRO 142 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 1uliA1 PRO 142 HG2 -0.01 -0.07 0.05 -0.04 2.03 1.96 1uliA1 PRO 142 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 1uliA1 PRO 142 HD2 -0.05 0.19 -0.12 -0.04 3.68 3.65 1uliA1 PRO 142 HD3 -0.04 0.22 -0.45 -0.04 3.65 3.34 1uliA1 GLY 143 H 0.03 0.11 -0.15 -0.55 8.43 7.87 1uliA1 GLY 143 HA2 0.02 0.13 0.40 -0.51 4.01 4.06 1uliA1 GLY 143 HA3 0.04 -0.02 0.29 -0.51 4.01 3.80 1uliA1 LEU 144 H 0.03 0.47 -0.50 -0.55 8.37 7.82 1uliA1 LEU 144 HA 0.04 0.01 0.08 -0.75 4.35 3.73 1uliA1 LEU 144 HB2 0.01 0.01 -0.02 -0.04 1.64 1.60 1uliA1 LEU 144 HB3 -0.11 0.05 0.08 -0.04 1.64 1.62 1uliA1 LEU 144 HG -0.18 -0.08 -0.45 -0.04 1.64 0.89 1uliA1 LEU 144 HD13 -0.33 0.00 -0.11 -0.04 0.93 0.45 1uliA1 LEU 144 HD23 -0.79 -0.01 -0.09 -0.04 0.89 -0.05 1uliA1 ARG 145 H 0.14 0.22 0.14 -0.55 8.46 8.40 1uliA1 ARG 145 HA 0.02 0.14 0.82 -0.75 4.34 4.57 1uliA1 ARG 145 HB2 0.14 0.03 0.23 -0.04 1.90 2.25 1uliA1 ARG 145 HB3 0.05 -0.08 0.10 -0.04 1.80 1.83 1uliA1 ARG 145 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 1uliA1 ARG 145 HG3 0.07 0.12 0.05 -0.04 1.67 1.87 1uliA1 ARG 145 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 1uliA1 ARG 145 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1uliA1 LYS 146 H -0.05 0.32 0.00 -0.55 8.42 8.13 1uliA1 LYS 146 HA -0.03 0.05 0.27 -0.75 4.32 3.86 1uliA1 LYS 146 HB2 -0.11 -0.00 0.06 -0.04 1.87 1.78 1uliA1 LYS 146 HB3 -0.16 0.21 -0.05 -0.04 1.79 1.75 1uliA1 LYS 146 HG2 -0.42 -0.03 -0.13 -0.04 1.46 0.84 1uliA1 LYS 146 HG3 -0.22 0.08 -0.06 -0.04 1.46 1.21 1uliA1 LYS 146 HD2 -0.30 -0.05 -0.51 -0.04 1.69 0.79 1uliA1 LYS 146 HD3 -0.36 -0.10 -0.21 -0.04 1.68 0.97 1uliA1 LYS 146 HE2 -0.14 0.03 -0.06 -0.04 2.99 2.78 1uliA1 LYS 146 HE3 -0.17 0.14 -0.16 -0.04 2.99 2.76 1uliA1 GLU 147 H -0.00 0.06 -0.24 -0.55 8.60 7.87 1uliA1 GLU 147 HA -0.00 0.08 0.48 -0.75 4.29 4.09 1uliA1 GLU 147 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1uliA1 GLU 147 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1uliA1 GLU 147 HG2 -0.00 0.07 -0.21 -0.04 2.34 2.15 1uliA1 GLU 147 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 1uliA1 ASP 148 H 0.05 0.40 -0.34 -0.55 8.40 7.96 1uliA1 ASP 148 HA -0.11 0.19 0.90 -0.75 4.63 4.85 1uliA1 ASP 148 HB2 -0.07 0.08 0.07 -0.04 2.71 2.76 1uliA1 ASP 148 HB3 -0.28 0.00 0.17 -0.04 2.70 2.55 1uliA1 TRP 149 H 0.15 0.41 -0.16 -0.55 7.97 7.82 1uliA1 TRP 149 HA 0.08 0.26 0.91 -0.75 4.62 5.12 1uliA1 TRP 149 HB2 -0.04 -0.02 0.03 -0.04 3.23 3.16 1uliA1 TRP 149 HB3 0.19 -0.09 0.13 -0.04 3.23 3.42 1uliA1 TRP 149 HD1 -0.01 0.10 -0.16 -0.04 7.22 7.11 1uliA1 TRP 149 HE1 0.05 -0.04 -0.06 -0.04 10.20 10.11 1uliA1 TRP 149 HE3 0.19 -0.07 0.00 -0.04 7.59 7.67 1uliA1 TRP 149 HZ2 0.07 -0.03 -0.02 -0.04 7.44 7.42 1uliA1 TRP 149 HZ3 0.09 0.07 0.02 -0.04 7.13 7.27 1uliA1 TRP 149 HH2 0.07 -0.01 0.01 -0.04 7.19 7.21 1uliA1 GLY 150 H 0.10 0.10 -0.08 -0.55 8.43 8.01 1uliA1 GLY 150 HA2 0.35 0.02 0.70 -0.51 4.01 4.57 1uliA1 GLY 150 HA3 0.13 0.05 0.38 -0.51 4.01 4.06 1uliA1 PRO 151 HA 0.07 0.00 0.47 -0.51 4.44 4.48 1uliA1 PRO 151 HB2 0.17 0.07 0.09 -0.04 2.28 2.57 1uliA1 PRO 151 HB3 0.05 0.22 0.21 -0.04 2.02 2.45 1uliA1 PRO 151 HG2 -0.30 0.05 0.09 -0.04 2.03 1.82 1uliA1 PRO 151 HG3 -0.28 -0.06 0.05 -0.04 2.03 1.70 1uliA1 PRO 151 HD2 0.04 0.33 0.28 -0.04 3.68 4.28 1uliA1 PRO 151 HD3 0.07 -0.02 0.19 -0.04 3.65 3.85 1uliA1 LEU 152 H 0.03 0.06 0.19 -0.55 8.37 8.10 1uliA1 LEU 152 HA 0.05 0.05 0.47 -0.75 4.35 4.17 1uliA1 LEU 152 HB2 -0.13 0.00 0.17 -0.04 1.64 1.64 1uliA1 LEU 152 HB3 -0.15 -0.08 0.10 -0.04 1.64 1.46 1uliA1 LEU 152 HG 0.11 0.12 -0.14 -0.04 1.64 1.69 1uliA1 LEU 152 HD13 -0.05 -0.01 0.09 -0.04 0.93 0.92 1uliA1 LEU 152 HD23 -0.76 -0.01 -0.00 -0.04 0.89 0.08 1uliA1 GLN 153 H 0.16 0.12 0.25 -0.55 8.47 8.46 1uliA1 GLN 153 HA 0.28 0.18 0.90 -0.75 4.36 4.96 1uliA1 GLN 153 HB2 0.11 -0.08 0.15 -0.04 2.15 2.29 1uliA1 GLN 153 HB3 0.12 0.07 0.03 -0.04 2.02 2.21 1uliA1 GLN 153 HG2 0.09 0.15 -0.02 -0.04 2.40 2.58 1uliA1 GLN 153 HG3 0.07 -0.09 0.01 -0.04 2.39 2.34 1uliA1 GLN 153 HE21 -0.04 0.32 0.03 -0.04 6.97 7.24 1uliA1 GLN 153 HE22 -0.05 0.03 -0.11 -0.04 7.69 7.52 1uliA1 ALA 154 H 0.05 0.68 0.29 -0.55 8.40 8.87 1uliA1 ALA 154 HA 0.02 0.13 0.83 -0.75 4.34 4.57 1uliA1 ALA 154 HB3 -0.79 -0.04 -0.12 -0.04 1.41 0.42 1uliA1 ARG 155 H -0.15 0.53 0.23 -0.55 8.46 8.52 1uliA1 ARG 155 HA 0.03 0.04 0.69 -0.75 4.34 4.35 1uliA1 ARG 155 HB2 -0.35 0.07 0.10 -0.04 1.90 1.68 1uliA1 ARG 155 HB3 0.16 -0.06 -0.05 -0.04 1.80 1.80 1uliA1 ARG 155 HG2 0.03 -0.05 -0.00 -0.04 1.67 1.60 1uliA1 ARG 155 HG3 -0.05 0.03 -0.04 -0.04 1.67 1.57 1uliA1 ARG 155 HD2 -0.04 -0.07 -0.15 -0.04 3.22 2.92 1uliA1 ARG 155 HD3 -0.23 0.08 -0.25 -0.04 3.22 2.78 1uliA1 VAL 156 H 0.13 0.18 0.21 -0.55 8.24 8.21 1uliA1 VAL 156 HA 0.26 0.37 1.09 -0.75 4.13 5.10 1uliA1 VAL 156 HB 0.08 0.00 0.16 -0.04 2.12 2.32 1uliA1 VAL 156 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 1uliA1 VAL 156 HG23 0.02 0.03 -0.25 -0.04 0.95 0.72 1uliA1 GLU 157 H 0.29 0.60 0.24 -0.55 8.60 9.18 1uliA1 GLU 157 HA 0.02 0.09 0.63 -0.75 4.29 4.28 1uliA1 GLU 157 HB2 -0.62 -0.03 -0.02 -0.04 2.09 1.37 1uliA1 GLU 157 HB3 -0.25 0.03 0.05 -0.04 1.99 1.78 1uliA1 GLU 157 HG2 -0.02 0.03 0.16 -0.04 2.34 2.47 1uliA1 GLU 157 HG3 0.13 0.14 -0.35 -0.04 2.34 2.23 1uliA1 THR 158 H -0.01 0.12 0.16 -0.55 8.28 8.00 1uliA1 THR 158 HA 0.08 0.39 1.05 -0.75 4.39 5.16 1uliA1 THR 158 HB -0.04 -0.06 -0.09 -0.04 4.32 4.09 1uliA1 THR 158 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1uliA1 TYR 159 H 0.13 0.64 0.05 -0.55 8.29 8.56 1uliA1 TYR 159 HA -0.05 0.08 0.46 -0.75 4.56 4.29 1uliA1 TYR 159 HB2 -0.10 0.02 -0.10 -0.04 3.06 2.84 1uliA1 TYR 159 HB3 0.06 0.02 0.04 -0.04 2.98 3.06 1uliA1 TYR 159 HD2 -0.04 -0.00 -0.07 -0.04 7.15 6.99 1uliA1 TYR 159 HE2 -0.04 0.01 -0.12 -0.04 6.85 6.66 1uliA1 LYS 160 H -0.34 0.16 -0.01 -0.55 8.42 7.67 1uliA1 LYS 160 HA -0.24 0.05 0.32 -0.75 4.32 3.70 1uliA1 LYS 160 HB2 -0.38 0.08 -0.19 -0.04 1.87 1.33 1uliA1 LYS 160 HB3 -0.22 0.17 0.15 -0.04 1.79 1.85 1uliA1 LYS 160 HG2 -0.47 -0.00 0.01 -0.04 1.46 0.96 1uliA1 LYS 160 HG3 -1.53 -0.07 -0.18 -0.04 1.46 -0.36 1uliA1 LYS 160 HD2 -0.28 -0.02 -0.19 -0.04 1.69 1.16 1uliA1 LYS 160 HD3 -0.20 0.15 -0.15 -0.04 1.68 1.44 1uliA1 LYS 160 HE2 -0.12 0.06 -0.05 -0.04 2.99 2.83 1uliA1 LYS 160 HE3 -0.22 -0.02 -0.03 -0.04 2.99 2.68 1uliA1 GLY 161 H -0.17 0.04 -0.22 -0.55 8.43 7.53 1uliA1 GLY 161 HA2 -0.34 -0.03 0.32 -0.51 4.01 3.45 1uliA1 GLY 161 HA3 -0.44 0.23 0.67 -0.51 4.01 3.95 1uliA1 LEU 162 H -0.11 0.51 -0.36 -0.55 8.37 7.86 1uliA1 LEU 162 HA -0.15 0.21 0.72 -0.75 4.35 4.38 1uliA1 LEU 162 HB2 0.22 -0.04 0.03 -0.04 1.64 1.81 1uliA1 LEU 162 HB3 -0.18 0.04 -0.04 -0.04 1.64 1.42 1uliA1 LEU 162 HG 0.01 0.12 -0.02 -0.04 1.64 1.71 1uliA1 LEU 162 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1uliA1 LEU 162 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1uliA1 ILE 163 H -0.14 0.66 0.18 -0.55 8.25 8.40 1uliA1 ILE 163 HA 0.02 0.14 0.79 -0.75 4.18 4.37 1uliA1 ILE 163 HB -0.07 -0.10 -0.19 -0.04 1.89 1.49 1uliA1 ILE 163 HG12 -0.04 0.01 -0.28 -0.04 1.49 1.14 1uliA1 ILE 163 HG13 -0.09 -0.06 -0.37 -0.04 1.21 0.66 1uliA1 ILE 163 HG23 0.01 0.02 -0.29 -0.04 0.93 0.63 1uliA1 ILE 163 HD13 -0.03 0.01 -0.50 -0.04 0.88 0.32 1uliA1 PHE 164 H 0.25 0.69 0.29 -0.55 8.34 9.01 1uliA1 PHE 164 HA 0.11 0.30 0.92 -0.75 4.62 5.20 1uliA1 PHE 164 HB2 0.02 -0.01 -0.03 -0.04 3.15 3.09 1uliA1 PHE 164 HB3 0.41 -0.02 -0.11 -0.04 3.06 3.30 1uliA1 PHE 164 HD2 0.08 0.01 -0.50 -0.04 7.28 6.84 1uliA1 PHE 164 HE2 0.10 0.01 -0.17 -0.04 7.38 7.27 1uliA1 PHE 164 HZ 0.09 -0.00 -0.14 -0.04 7.32 7.23 1uliA1 ALA 165 H 0.25 0.53 0.33 -0.55 8.40 8.96 1uliA1 ALA 165 HA 0.12 0.42 0.96 -0.75 4.34 5.08 1uliA1 ALA 165 HB3 -0.22 -0.02 -0.11 -0.04 1.41 1.02 1uliA1 ASN 166 H -0.51 0.49 0.17 -0.55 8.53 8.13 1uliA1 ASN 166 HA -0.57 0.27 0.71 -0.75 4.76 4.42 1uliA1 ASN 166 HB2 -2.10 -0.04 -0.43 -0.04 2.88 0.27 1uliA1 ASN 166 HB3 -1.85 -0.05 -0.10 -0.04 2.79 0.75 1uliA1 ASN 166 HD21 -0.42 0.29 -0.29 -0.04 7.03 6.56 1uliA1 ASN 166 HD22 -2.18 -0.11 -0.41 -0.04 7.74 5.00 1uliA1 TRP 167 H -0.22 0.32 0.09 -0.55 7.97 7.61 1uliA1 TRP 167 HA -0.11 0.03 0.57 -0.75 4.62 4.36 1uliA1 TRP 167 HB2 -0.06 0.31 0.15 -0.04 3.23 3.58 1uliA1 TRP 167 HB3 -0.05 -0.05 0.08 -0.04 3.23 3.17 1uliA1 TRP 167 HD1 -0.04 0.13 0.11 -0.04 7.22 7.38 1uliA1 TRP 167 HE1 -0.03 0.05 -0.03 -0.04 10.20 10.15 1uliA1 TRP 167 HE3 -0.03 0.11 -0.23 -0.04 7.59 7.39 1uliA1 TRP 167 HZ2 -0.05 0.03 -0.14 -0.04 7.44 7.23 1uliA1 TRP 167 HZ3 0.01 0.08 -0.57 -0.04 7.13 6.61 1uliA1 TRP 167 HH2 -0.03 -0.05 -0.21 -0.04 7.19 6.86 1uliA1 ASP 168 H -0.06 0.12 -0.19 -0.55 8.40 7.72 1uliA1 ASP 168 HA 0.08 0.06 0.46 -0.75 4.63 4.48 1uliA1 ASP 168 HB2 0.15 0.21 0.20 -0.04 2.71 3.23 1uliA1 ASP 168 HB3 0.07 0.03 0.18 -0.04 2.70 2.94 1uliA1 ALA 169 H 0.03 0.23 0.27 -0.55 8.40 8.38 1uliA1 ALA 169 HA -0.02 0.10 0.45 -0.75 4.34 4.12 1uliA1 ALA 169 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 1uliA1 ASP 170 H 0.03 -0.01 -0.34 -0.55 8.40 7.53 1uliA1 ASP 170 HA -0.02 0.19 0.61 -0.75 4.63 4.66 1uliA1 ASP 170 HB2 0.14 -0.04 0.03 -0.04 2.71 2.80 1uliA1 ASP 170 HB3 0.10 -0.05 0.10 -0.04 2.70 2.81 1uliA1 ALA 171 H -0.20 0.33 -0.31 -0.55 8.40 7.66 1uliA1 ALA 171 HA -1.94 0.01 0.51 -0.75 4.34 2.17 1uliA1 ALA 171 HB3 -0.44 0.02 0.05 -0.04 1.41 1.00 1uliA1 PRO 172 HA -0.14 0.03 0.48 -0.51 4.44 4.31 1uliA1 PRO 172 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.14 1uliA1 PRO 172 HB3 -0.16 0.01 0.06 -0.04 2.02 1.90 1uliA1 PRO 172 HG2 0.06 0.02 -0.03 -0.04 2.03 2.04 1uliA1 PRO 172 HG3 -0.23 0.06 -0.01 -0.04 2.03 1.81 1uliA1 PRO 172 HD2 -1.83 0.12 0.21 -0.04 3.68 2.14 1uliA1 PRO 172 HD3 -1.81 0.13 0.16 -0.04 3.65 2.09 1uliA1 ASP 173 H -0.01 0.04 0.11 -0.55 8.40 7.99 1uliA1 ASP 173 HA 0.22 0.23 0.52 -0.75 4.63 4.85 1uliA1 ASP 173 HB2 -0.06 -0.05 0.14 -0.04 2.71 2.69 1uliA1 ASP 173 HB3 0.02 0.13 0.11 -0.04 2.70 2.92 1uliA1 LEU 174 H -0.60 0.19 0.06 -0.55 8.37 7.47 1uliA1 LEU 174 HA -1.33 0.15 0.25 -0.75 4.35 2.67 1uliA1 LEU 174 HB2 -1.52 0.06 -0.01 -0.04 1.64 0.13 1uliA1 LEU 174 HB3 -0.55 -0.03 0.01 -0.04 1.64 1.04 1uliA1 LEU 174 HG -0.52 -0.03 -0.33 -0.04 1.64 0.71 1uliA1 LEU 174 HD13 -1.13 0.00 -0.11 -0.04 0.93 -0.34 1uliA1 LEU 174 HD23 -0.24 0.07 -0.41 -0.04 0.89 0.27 1uliA1 ASP 175 H -0.23 0.09 -0.16 -0.55 8.40 7.56 1uliA1 ASP 175 HA -0.17 0.09 0.32 -0.75 4.63 4.12 1uliA1 ASP 175 HB2 -0.06 0.03 0.08 -0.04 2.71 2.71 1uliA1 ASP 175 HB3 -0.07 -0.03 0.03 -0.04 2.70 2.59 1uliA1 THR 176 H -0.07 0.08 -0.38 -0.55 8.28 7.35 1uliA1 THR 176 HA -0.00 0.05 0.44 -0.75 4.39 4.12 1uliA1 THR 176 HB -0.01 0.09 0.03 -0.04 4.32 4.38 1uliA1 THR 176 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1uliA1 TYR 177 H 0.05 0.42 -0.22 -0.55 8.29 7.99 1uliA1 TYR 177 HA 0.23 0.04 0.43 -0.75 4.56 4.51 1uliA1 TYR 177 HB2 0.16 0.07 -0.06 -0.04 3.06 3.19 1uliA1 TYR 177 HB3 -0.21 0.01 0.06 -0.04 2.98 2.80 1uliA1 TYR 177 HD2 0.25 -0.01 -0.10 -0.04 7.15 7.25 1uliA1 TYR 177 HE2 0.51 0.12 0.04 -0.04 6.85 7.48 1uliA1 LEU 178 H -0.04 0.58 -0.10 -0.55 8.37 8.26 1uliA1 LEU 178 HA -0.16 0.06 0.54 -0.75 4.35 4.03 1uliA1 LEU 178 HB2 -0.26 0.07 0.09 -0.04 1.64 1.50 1uliA1 LEU 178 HB3 -0.28 -0.13 -0.07 -0.04 1.64 1.11 1uliA1 LEU 178 HG -0.35 0.13 -0.03 -0.04 1.64 1.35 1uliA1 LEU 178 HD13 -0.63 -0.03 -0.14 -0.04 0.93 0.09 1uliA1 LEU 178 HD23 -0.35 0.00 -0.10 -0.04 0.89 0.39 1uliA1 GLY 179 H -0.01 0.47 -0.11 -0.55 8.43 8.23 1uliA1 GLY 179 HA2 0.03 0.07 0.33 -0.51 4.01 3.93 1uliA1 GLY 179 HA3 0.11 0.05 0.36 -0.51 4.01 4.02 1uliA1 GLU 180 H 0.13 0.16 0.20 -0.55 8.60 8.54 1uliA1 GLU 180 HA 0.06 0.06 0.45 -0.75 4.29 4.11 1uliA1 GLU 180 HB2 0.13 0.05 -0.05 -0.04 2.09 2.19 1uliA1 GLU 180 HB3 0.07 0.03 0.12 -0.04 1.99 2.17 1uliA1 GLU 180 HG2 0.13 0.04 0.13 -0.04 2.34 2.60 1uliA1 GLU 180 HG3 0.20 0.01 0.23 -0.04 2.34 2.74 1uliA1 ALA 181 H 0.19 0.50 -0.38 -0.55 8.40 8.16 1uliA1 ALA 181 HA 0.24 0.03 0.37 -0.75 4.34 4.23 1uliA1 ALA 181 HB3 0.18 0.03 0.05 -0.04 1.41 1.63 1uliA1 LYS 182 H -0.03 0.48 -0.42 -0.55 8.42 7.89 1uliA1 LYS 182 HA -0.17 0.00 0.35 -0.75 4.32 3.75 1uliA1 LYS 182 HB2 -0.03 0.08 0.01 -0.04 1.87 1.89 1uliA1 LYS 182 HB3 -0.01 -0.02 -0.11 -0.04 1.79 1.61 1uliA1 LYS 182 HG2 -0.80 -0.06 -0.04 -0.04 1.46 0.51 1uliA1 LYS 182 HG3 -0.23 0.11 -0.06 -0.04 1.46 1.24 1uliA1 LYS 182 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 1uliA1 LYS 182 HD3 -0.22 -0.07 0.02 -0.04 1.68 1.37 1uliA1 LYS 182 HE2 -0.04 0.34 -0.00 -0.04 2.99 3.25 1uliA1 LYS 182 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1uliA1 PHE 183 H 0.08 0.29 -0.29 -0.55 8.34 7.86 1uliA1 PHE 183 HA -0.19 0.04 0.38 -0.75 4.62 4.10 1uliA1 PHE 183 HB2 -0.24 -0.03 0.12 -0.04 3.15 2.96 1uliA1 PHE 183 HB3 -0.60 0.11 0.10 -0.04 3.06 2.62 1uliA1 PHE 183 HD2 -0.97 -0.03 -0.14 -0.04 7.28 6.10 1uliA1 PHE 183 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1uliA1 PHE 183 HZ -0.30 0.10 0.06 -0.04 7.32 7.14 1uliA1 TYR 184 H 0.02 0.27 -0.30 -0.55 8.29 7.73 1uliA1 TYR 184 HA -0.70 0.09 0.43 -0.75 4.56 3.62 1uliA1 TYR 184 HB2 -0.00 0.10 0.03 -0.04 3.06 3.15 1uliA1 TYR 184 HB3 0.04 0.01 -0.02 -0.04 2.98 2.96 1uliA1 TYR 184 HD2 -0.13 0.01 -0.04 -0.04 7.15 6.94 1uliA1 TYR 184 HE2 -0.32 0.00 -0.13 -0.04 6.85 6.37 1uliA1 MET 185 H 0.10 0.44 -0.11 -0.55 8.47 8.35 1uliA1 MET 185 HA 0.32 0.05 0.43 -0.75 4.52 4.56 1uliA1 MET 185 HB2 0.10 0.11 0.06 -0.04 2.15 2.38 1uliA1 MET 185 HB3 0.16 -0.06 -0.06 -0.04 2.03 2.02 1uliA1 MET 185 HG2 0.45 -0.02 -0.10 -0.04 2.63 2.92 1uliA1 MET 185 HG3 0.19 0.17 -0.11 -0.04 2.56 2.77 1uliA1 MET 185 HE3 0.14 -0.00 -0.11 -0.04 2.10 2.08 1uliA1 ASP 186 H -0.08 0.50 -0.42 -0.55 8.40 7.85 1uliA1 ASP 186 HA 0.04 -0.10 0.24 -0.75 4.63 4.05 1uliA1 ASP 186 HB2 -0.20 0.29 0.08 -0.04 2.71 2.84 1uliA1 ASP 186 HB3 -0.09 -0.01 -0.06 -0.04 2.70 2.50 1uliA1 HIS 187 H -0.18 0.30 -0.43 -0.55 8.41 7.56 1uliA1 HIS 187 HA -0.10 0.08 0.33 -0.75 4.63 4.18 1uliA1 HIS 187 HB2 0.12 0.08 -0.03 -0.04 3.26 3.39 1uliA1 HIS 187 HB3 0.08 0.02 -0.03 -0.04 3.20 3.22 1uliA1 HIS 187 HD2 -0.29 -0.05 -0.11 -0.04 6.97 6.49 1uliA1 HIS 187 HE1 -0.03 -0.07 -0.09 -0.04 7.75 7.52 1uliA1 MET 188 H 0.19 0.36 -0.39 -0.55 8.47 8.08 1uliA1 MET 188 HA 0.37 0.14 0.84 -0.75 4.52 5.12 1uliA1 MET 188 HB2 0.26 -0.06 0.01 -0.04 2.15 2.32 1uliA1 MET 188 HB3 0.08 0.12 0.04 -0.04 2.03 2.23 1uliA1 MET 188 HG2 0.05 0.01 -0.23 -0.04 2.63 2.41 1uliA1 MET 188 HG3 0.15 -0.06 0.02 -0.04 2.56 2.64 1uliA1 MET 188 HE3 -0.33 0.01 -0.14 -0.04 2.10 1.60 1uliA1 LEU 189 H 0.07 0.36 0.04 -0.55 8.37 8.30 1uliA1 LEU 189 HA 0.03 0.10 0.40 -0.75 4.35 4.12 1uliA1 LEU 189 HB2 0.03 0.01 -0.10 -0.04 1.64 1.54 1uliA1 LEU 189 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 1uliA1 LEU 189 HG -0.04 0.02 -0.04 -0.04 1.64 1.55 1uliA1 LEU 189 HD13 0.07 0.00 -0.10 -0.04 0.93 0.86 1uliA1 LEU 189 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 1uliA1 ASP 190 H 0.00 0.57 -0.12 -0.55 8.40 8.30 1uliA1 ASP 190 HA -0.05 0.17 0.90 -0.75 4.63 4.89 1uliA1 ASP 190 HB2 -0.05 -0.10 -0.12 -0.04 2.71 2.40 1uliA1 ASP 190 HB3 -0.06 0.11 0.04 -0.04 2.70 2.74 1uliA1 ARG 191 H -0.01 0.16 -0.23 -0.55 8.46 7.83 1uliA1 ARG 191 HA -0.10 0.17 0.43 -0.75 4.34 4.08 1uliA1 ARG 191 HB2 -0.01 -0.08 -0.07 -0.04 1.90 1.71 1uliA1 ARG 191 HB3 -0.13 -0.00 0.05 -0.04 1.80 1.67 1uliA1 ARG 191 HG2 -0.20 0.05 -0.03 -0.04 1.67 1.45 1uliA1 ARG 191 HG3 -0.02 -0.07 -0.25 -0.04 1.67 1.29 1uliA1 ARG 191 HD2 -0.00 0.24 0.11 -0.04 3.22 3.53 1uliA1 ARG 191 HD3 0.12 -0.13 -0.01 -0.04 3.22 3.16 1uliA1 THR 192 H -0.03 0.19 -0.24 -0.55 8.28 7.66 1uliA1 THR 192 HA -0.04 0.19 0.56 -0.75 4.39 4.34 1uliA1 THR 192 HB -0.01 0.19 -0.12 -0.04 4.32 4.35 1uliA1 THR 192 HG23 0.02 -0.05 -0.12 -0.04 1.22 1.02 1uliA1 GLU 193 H -0.02 0.18 0.11 -0.55 8.60 8.32 1uliA1 GLU 193 HA -0.03 0.17 0.49 -0.75 4.29 4.16 1uliA1 GLU 193 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 1uliA1 GLU 193 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 1uliA1 GLU 193 HG2 -0.01 0.04 -0.24 -0.04 2.34 2.08 1uliA1 GLU 193 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1uliA1 ALA 194 H -0.01 -0.01 -0.23 -0.55 8.40 7.61 1uliA1 ALA 194 HA -0.01 0.15 0.50 -0.75 4.34 4.23 1uliA1 ALA 194 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1uliA1 GLY 195 H -0.01 0.18 -0.50 -0.55 8.43 7.55 1uliA1 GLY 195 HA2 -0.01 0.16 0.29 -0.51 4.01 3.94 1uliA1 GLY 195 HA3 0.00 0.11 0.43 -0.51 4.01 4.05 1uliA1 THR 196 H 0.07 0.19 0.17 -0.55 8.28 8.16 1uliA1 THR 196 HA 0.01 0.11 1.03 -0.75 4.39 4.79 1uliA1 THR 196 HB 0.01 0.06 0.00 -0.04 4.32 4.35 1uliA1 THR 196 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.02 1uliA1 GLU 197 H -0.09 0.74 0.31 -0.55 8.60 9.02 1uliA1 GLU 197 HA -0.35 0.03 0.59 -0.75 4.29 3.81 1uliA1 GLU 197 HB2 -0.10 0.03 0.06 -0.04 2.09 2.04 1uliA1 GLU 197 HB3 -0.04 0.03 -0.11 -0.04 1.99 1.83 1uliA1 GLU 197 HG2 -0.07 0.05 -0.15 -0.04 2.34 2.14 1uliA1 GLU 197 HG3 -0.08 0.04 -0.41 -0.04 2.34 1.84 1uliA1 ALA 198 H -0.40 0.06 0.04 -0.55 8.40 7.55 1uliA1 ALA 198 HA -0.05 0.23 0.88 -0.75 4.34 4.64 1uliA1 ALA 198 HB3 -0.17 0.01 -0.07 -0.04 1.41 1.14 1uliA1 ILE 199 H 0.01 0.44 0.24 -0.55 8.25 8.39 1uliA1 ILE 199 HA -0.02 0.04 0.67 -0.75 4.18 4.12 1uliA1 ILE 199 HB 0.05 -0.02 0.16 -0.04 1.89 2.04 1uliA1 ILE 199 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 1uliA1 ILE 199 HG13 -0.01 0.01 -0.08 -0.04 1.21 1.09 1uliA1 ILE 199 HG23 0.02 0.04 -0.02 -0.04 0.93 0.92 1uliA1 ILE 199 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.83 1uliA1 PRO 200 HA -0.06 0.02 0.45 -0.51 4.44 4.34 1uliA1 PRO 200 HB2 -0.03 -0.02 0.00 -0.04 2.28 2.19 1uliA1 PRO 200 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 1uliA1 PRO 200 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 1uliA1 PRO 200 HG3 -0.04 0.09 0.09 -0.04 2.03 2.13 1uliA1 PRO 200 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 1uliA1 PRO 200 HD3 -0.03 0.24 0.29 -0.04 3.65 4.10 1uliA1 GLY 201 H -0.06 0.06 0.08 -0.55 8.43 7.97 1uliA1 GLY 201 HA2 -0.03 -0.07 0.39 -0.51 4.01 3.79 1uliA1 GLY 201 HA3 0.00 0.18 0.79 -0.51 4.01 4.46 1uliA1 ILE 202 H -0.03 0.17 0.15 -0.55 8.25 7.99 1uliA1 ILE 202 HA 0.13 0.35 0.96 -0.75 4.18 4.86 1uliA1 ILE 202 HB -0.09 -0.06 0.13 -0.04 1.89 1.83 1uliA1 ILE 202 HG12 -0.07 0.07 -0.13 -0.04 1.49 1.33 1uliA1 ILE 202 HG13 -0.09 -0.19 -0.38 -0.04 1.21 0.51 1uliA1 ILE 202 HG23 0.11 0.02 -0.22 -0.04 0.93 0.80 1uliA1 ILE 202 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 1uliA1 GLN 203 H 0.15 0.52 0.28 -0.55 8.47 8.88 1uliA1 GLN 203 HA 0.06 0.08 0.87 -0.75 4.36 4.61 1uliA1 GLN 203 HB2 0.08 0.02 0.09 -0.04 2.15 2.30 1uliA1 GLN 203 HB3 0.26 0.00 0.17 -0.04 2.02 2.41 1uliA1 GLN 203 HG2 0.32 0.03 -0.26 -0.04 2.40 2.46 1uliA1 GLN 203 HG3 0.04 0.04 0.06 -0.04 2.39 2.48 1uliA1 GLN 203 HE21 -0.29 -0.14 0.03 -0.04 6.97 6.52 1uliA1 GLN 203 HE22 -0.14 0.11 0.01 -0.04 7.69 7.63 1uliA1 LYS 204 H 0.08 0.21 0.25 -0.55 8.42 8.40 1uliA1 LYS 204 HA 0.12 0.50 1.18 -0.75 4.32 5.38 1uliA1 LYS 204 HB2 -0.17 -0.05 0.16 -0.04 1.87 1.77 1uliA1 LYS 204 HB3 -0.28 0.01 0.04 -0.04 1.79 1.52 1uliA1 LYS 204 HG2 -1.57 0.03 -0.09 -0.04 1.46 -0.22 1uliA1 LYS 204 HG3 -0.48 0.02 -0.33 -0.04 1.46 0.63 1uliA1 LYS 204 HD2 -0.49 -0.04 0.01 -0.04 1.69 1.13 1uliA1 LYS 204 HD3 -1.15 -0.00 -0.04 -0.04 1.68 0.45 1uliA1 LYS 204 HE2 -2.39 0.03 -0.05 -0.04 2.99 0.54 1uliA1 LYS 204 HE3 -0.67 0.02 -0.02 -0.04 2.99 2.28 1uliA1 TRP 205 H 0.21 0.51 0.35 -0.55 7.97 8.49 1uliA1 TRP 205 HA 0.08 0.14 0.47 -0.75 4.62 4.57 1uliA1 TRP 205 HB2 0.09 -0.01 0.19 -0.04 3.23 3.45 1uliA1 TRP 205 HB3 0.07 0.04 -0.03 -0.04 3.23 3.27 1uliA1 TRP 205 HD1 0.12 0.11 -0.15 -0.04 7.22 7.26 1uliA1 TRP 205 HE1 0.16 0.04 -0.15 -0.04 10.20 10.21 1uliA1 TRP 205 HE3 0.10 -0.05 -0.37 -0.04 7.59 7.22 1uliA1 TRP 205 HZ2 0.25 0.03 -0.25 -0.04 7.44 7.43 1uliA1 TRP 205 HZ3 0.11 0.09 -0.12 -0.04 7.13 7.16 1uliA1 TRP 205 HH2 0.18 0.07 -0.21 -0.04 7.19 7.20 1uliA1 VAL 206 H 0.33 0.21 0.18 -0.55 8.24 8.41 1uliA1 VAL 206 HA 0.08 0.27 0.94 -0.75 4.13 4.67 1uliA1 VAL 206 HB 0.14 -0.03 0.15 -0.04 2.12 2.34 1uliA1 VAL 206 HG13 0.09 0.02 -0.15 -0.04 0.97 0.89 1uliA1 VAL 206 HG23 0.13 -0.01 -0.09 -0.04 0.95 0.95 1uliA1 ILE 207 H 0.07 0.64 0.30 -0.55 8.25 8.70 1uliA1 ILE 207 HA 0.17 0.24 0.94 -0.75 4.18 4.78 1uliA1 ILE 207 HB 0.19 -0.05 0.03 -0.04 1.89 2.01 1uliA1 ILE 207 HG12 0.32 0.09 -0.21 -0.04 1.49 1.66 1uliA1 ILE 207 HG13 -0.07 -0.06 -0.36 -0.04 1.21 0.69 1uliA1 ILE 207 HG23 0.33 0.00 -0.20 -0.04 0.93 1.02 1uliA1 ILE 207 HD13 0.43 -0.01 -0.16 -0.04 0.88 1.10 1uliA1 PRO 208 HA 0.06 0.16 0.88 -0.51 4.44 5.03 1uliA1 PRO 208 HB2 0.05 0.03 0.27 -0.04 2.28 2.59 1uliA1 PRO 208 HB3 0.05 -0.00 0.15 -0.04 2.02 2.18 1uliA1 PRO 208 HG2 0.07 0.01 0.15 -0.04 2.03 2.22 1uliA1 PRO 208 HG3 0.07 0.01 0.09 -0.04 2.03 2.16 1uliA1 PRO 208 HD2 0.12 0.09 0.19 -0.04 3.68 4.04 1uliA1 PRO 208 HD3 0.11 0.17 0.05 -0.04 3.65 3.94 1uliA1 CYS 209 H 0.08 0.43 -0.07 -0.55 8.50 8.40 1uliA1 CYS 209 HA 0.07 0.16 0.36 -0.75 4.58 4.41 1uliA1 CYS 209 HB2 0.02 -0.06 0.03 -0.04 2.97 2.92 1uliA1 CYS 209 HB3 0.12 0.03 -0.42 -0.04 2.97 2.66 1uliA1 ASN 210 H 0.19 0.09 0.10 -0.55 8.53 8.36 1uliA1 ASN 210 HA 0.05 0.24 0.48 -0.75 4.76 4.77 1uliA1 ASN 210 HB2 0.05 0.38 0.28 -0.04 2.88 3.54 1uliA1 ASN 210 HB3 -0.25 -0.23 0.12 -0.04 2.79 2.39 1uliA1 ASN 210 HD21 0.04 -0.08 0.06 -0.04 7.03 7.02 1uliA1 ASN 210 HD22 0.04 0.59 0.28 -0.04 7.74 8.60 1uliA1 TRP 211 H 0.22 0.25 0.12 -0.55 7.97 8.01 1uliA1 TRP 211 HA -0.30 0.09 0.28 -0.75 4.62 3.94 1uliA1 TRP 211 HB2 -0.02 0.02 -0.01 -0.04 3.23 3.18 1uliA1 TRP 211 HB3 -0.00 0.08 0.02 -0.04 3.23 3.29 1uliA1 TRP 211 HD1 0.16 0.06 0.05 -0.04 7.22 7.45 1uliA1 TRP 211 HE1 0.34 0.02 -0.03 -0.04 10.20 10.49 1uliA1 TRP 211 HE3 -0.07 -0.04 -0.27 -0.04 7.59 7.17 1uliA1 TRP 211 HZ2 0.28 0.02 -0.04 -0.04 7.44 7.66 1uliA1 TRP 211 HZ3 -0.32 0.16 -0.03 -0.04 7.13 6.89 1uliA1 TRP 211 HH2 -0.11 0.03 -0.04 -0.04 7.19 7.03 1uliA1 LYS 212 H -0.91 0.13 -0.36 -0.55 8.42 6.73 1uliA1 LYS 212 HA -0.85 0.12 0.29 -0.75 4.32 3.13 1uliA1 LYS 212 HB2 -0.71 0.02 -0.04 -0.04 1.87 1.10 1uliA1 LYS 212 HB3 -0.63 0.02 -0.05 -0.04 1.79 1.08 1uliA1 LYS 212 HG2 -2.34 0.04 -0.06 -0.04 1.46 -0.94 1uliA1 LYS 212 HG3 -2.48 -0.05 -0.04 -0.04 1.46 -1.14 1uliA1 LYS 212 HD2 -1.04 -0.01 -0.07 -0.04 1.69 0.52 1uliA1 LYS 212 HD3 -1.06 0.03 -0.05 -0.04 1.68 0.55 1uliA1 LYS 212 HE2 -1.02 -0.08 -0.19 -0.04 2.99 1.66 1uliA1 LYS 212 HE3 -1.20 0.01 -0.09 -0.04 2.99 1.66 1uliA1 PHE 213 H -0.68 0.25 -0.27 -0.55 8.34 7.10 1uliA1 PHE 213 HA -0.38 0.05 0.42 -0.75 4.62 3.95 1uliA1 PHE 213 HB2 -0.93 0.16 0.02 -0.04 3.15 2.36 1uliA1 PHE 213 HB3 -1.00 -0.01 -0.07 -0.04 3.06 1.93 1uliA1 PHE 213 HD2 -0.40 0.01 0.03 -0.04 7.28 6.88 1uliA1 PHE 213 HE2 -0.51 0.03 -0.02 -0.04 7.38 6.84 1uliA1 PHE 213 HZ -0.81 0.06 -0.05 -0.04 7.32 6.48 1uliA1 ALA 214 H -0.89 0.27 -0.35 -0.55 8.40 6.89 1uliA1 ALA 214 HA -1.08 0.04 0.30 -0.75 4.34 2.85 1uliA1 ALA 214 HB3 -2.32 0.04 -0.03 -0.04 1.41 -0.93 1uliA1 ALA 215 H -0.56 0.55 -0.02 -0.55 8.40 7.83 1uliA1 ALA 215 HA 0.12 0.03 0.33 -0.75 4.34 4.07 1uliA1 ALA 215 HB3 0.09 0.02 0.09 -0.04 1.41 1.56 1uliA1 GLU 216 H -0.23 0.65 -0.23 -0.55 8.60 8.24 1uliA1 GLU 216 HA -0.07 0.03 0.37 -0.75 4.29 3.87 1uliA1 GLU 216 HB2 -0.25 0.04 0.05 -0.04 2.09 1.88 1uliA1 GLU 216 HB3 -0.06 0.09 0.06 -0.04 1.99 2.04 1uliA1 GLU 216 HG2 0.03 -0.08 -0.25 -0.04 2.34 2.00 1uliA1 GLU 216 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1uliA1 GLN 217 H -0.02 0.53 -0.26 -0.55 8.47 8.18 1uliA1 GLN 217 HA 0.03 -0.08 0.35 -0.75 4.36 3.91 1uliA1 GLN 217 HB2 0.17 0.10 0.12 -0.04 2.15 2.50 1uliA1 GLN 217 HB3 0.42 0.11 0.09 -0.04 2.02 2.60 1uliA1 GLN 217 HG2 -0.13 0.02 -0.15 -0.04 2.40 2.10 1uliA1 GLN 217 HG3 -0.26 -0.09 0.05 -0.04 2.39 2.06 1uliA1 GLN 217 HE21 0.17 -0.05 -0.09 -0.04 6.97 6.96 1uliA1 GLN 217 HE22 0.09 0.04 -0.13 -0.04 7.69 7.64 1uliA1 PHE 218 H 0.47 0.51 -0.29 -0.55 8.34 8.48 1uliA1 PHE 218 HA 0.15 0.04 0.31 -0.75 4.62 4.37 1uliA1 PHE 218 HB2 0.34 0.12 -0.01 -0.04 3.15 3.56 1uliA1 PHE 218 HB3 0.20 0.10 -0.05 -0.04 3.06 3.27 1uliA1 PHE 218 HD2 0.26 0.08 -0.07 -0.04 7.28 7.51 1uliA1 PHE 218 HE2 0.44 -0.03 -0.15 -0.04 7.38 7.59 1uliA1 PHE 218 HZ 0.55 -0.04 -0.14 -0.04 7.32 7.65 1uliA1 CYS 219 H 0.20 0.30 -0.44 -0.55 8.50 8.01 1uliA1 CYS 219 HA 0.18 0.02 0.46 -0.75 4.58 4.50 1uliA1 CYS 219 HB2 0.12 0.16 0.06 -0.04 2.97 3.27 1uliA1 CYS 219 HB3 0.06 0.04 0.08 -0.04 2.97 3.11 1uliA1 SER 220 H 0.08 0.28 -0.24 -0.55 8.46 8.03 1uliA1 SER 220 HA 0.21 0.18 0.68 -0.75 4.49 4.80 1uliA1 SER 220 HB2 0.04 -0.04 -0.45 -0.04 3.95 3.46 1uliA1 SER 220 HB3 0.05 0.13 -0.08 -0.04 3.93 3.98 1uliA1 ASP 221 H -0.20 0.57 0.05 -0.55 8.40 8.28 1uliA1 ASP 221 HA 0.08 0.11 0.54 -0.75 4.63 4.60 1uliA1 ASP 221 HB2 0.03 0.02 -0.01 -0.04 2.71 2.71 1uliA1 ASP 221 HB3 -0.02 0.13 0.28 -0.04 2.70 3.04 1uliA1 MET 222 H 0.03 0.42 0.04 -0.55 8.47 8.41 1uliA1 MET 222 HA 0.00 0.14 0.63 -0.75 4.52 4.54 1uliA1 MET 222 HB2 0.08 0.07 -0.04 -0.04 2.15 2.22 1uliA1 MET 222 HB3 0.05 0.08 -0.11 -0.04 2.03 2.00 1uliA1 MET 222 HG2 -0.66 0.03 -0.20 -0.04 2.63 1.76 1uliA1 MET 222 HG3 0.13 -0.10 -0.12 -0.04 2.56 2.42 1uliA1 MET 222 HE3 0.13 -0.01 -0.08 -0.04 2.10 2.09 1uliA1 TYR 223 H 0.34 0.19 -0.04 -0.55 8.29 8.23 1uliA1 TYR 223 HA -0.18 0.09 0.28 -0.75 4.56 4.01 1uliA1 TYR 223 HB2 0.08 0.04 0.07 -0.04 3.06 3.22 1uliA1 TYR 223 HB3 0.05 -0.03 -0.03 -0.04 2.98 2.93 1uliA1 TYR 223 HD2 -0.24 0.01 -0.07 -0.04 7.15 6.81 1uliA1 TYR 223 HE2 -0.09 0.03 -0.06 -0.04 6.85 6.68 1uliA1 HIS 224 H 0.29 0.20 -0.40 -0.55 8.41 7.96 1uliA1 HIS 224 HA -0.19 0.00 0.34 -0.75 4.63 4.03 1uliA1 HIS 224 HB2 -0.09 -0.03 0.05 -0.04 3.26 3.15 1uliA1 HIS 224 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 1uliA1 HIS 224 HD2 -0.19 -0.06 -0.16 -0.04 6.97 6.51 1uliA1 HIS 224 HE1 0.00 0.06 -0.06 -0.04 7.75 7.71 1uliA1 ALA 225 H -0.33 0.29 -0.30 -0.55 8.40 7.51 1uliA1 ALA 225 HA -0.09 -0.02 0.44 -0.75 4.34 3.91 1uliA1 ALA 225 HB3 -0.04 0.04 0.02 -0.04 1.41 1.38 1uliA1 GLY 226 H 0.09 0.35 -0.24 -0.55 8.43 8.09 1uliA1 GLY 226 HA2 0.18 0.10 0.53 -0.51 4.01 4.31 1uliA1 GLY 226 HA3 0.25 -0.03 0.22 -0.51 4.01 3.93 1uliA1 THR 227 H -0.12 0.11 -0.62 -0.55 8.28 7.10 1uliA1 THR 227 HA -0.11 0.19 0.82 -0.75 4.39 4.53 1uliA1 THR 227 HB -0.23 -0.03 0.12 -0.04 4.32 4.13 1uliA1 THR 227 HG23 -0.44 0.02 -0.13 -0.04 1.22 0.63 1uliA1 THR 228 H -0.18 0.09 0.17 -0.55 8.28 7.81 1uliA1 THR 228 HA -0.10 0.23 0.59 -0.75 4.39 4.35 1uliA1 THR 228 HB -0.11 0.02 0.03 -0.04 4.32 4.22 1uliA1 THR 228 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.03 1uliA1 SER 229 H -0.17 0.32 0.14 -0.55 8.46 8.19 1uliA1 SER 229 HA -0.22 0.05 0.22 -0.75 4.49 3.78 1uliA1 SER 229 HB2 -0.27 0.16 -0.04 -0.04 3.95 3.76 1uliA1 SER 229 HB3 -0.61 0.01 -0.12 -0.04 3.93 3.16 1uliA1 HIS 230 H -0.14 0.19 -0.35 -0.55 8.41 7.56 1uliA1 HIS 230 HA -0.26 0.20 0.91 -0.75 4.63 4.72 1uliA1 HIS 230 HB2 -0.04 0.14 0.03 -0.04 3.26 3.34 1uliA1 HIS 230 HB3 -0.50 -0.04 0.15 -0.04 3.20 2.77 1uliA1 HIS 230 HD2 -0.12 -0.01 -0.12 -0.04 6.97 6.67 1uliA1 HIS 230 HE1 0.04 0.02 -0.21 -0.04 7.75 7.56 1uliA1 LEU 231 H -0.10 0.39 -0.15 -0.55 8.37 7.96 1uliA1 LEU 231 HA -0.06 0.11 0.46 -0.75 4.35 4.11 1uliA1 LEU 231 HB2 -0.08 -0.00 0.12 -0.04 1.64 1.63 1uliA1 LEU 231 HB3 -0.06 -0.00 0.05 -0.04 1.64 1.58 1uliA1 LEU 231 HG -0.07 0.00 0.15 -0.04 1.64 1.68 1uliA1 LEU 231 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 1uliA1 LEU 231 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1uliA1 SER 232 H -0.13 0.15 -0.13 -0.55 8.46 7.81 1uliA1 SER 232 HA -0.10 0.08 0.40 -0.75 4.49 4.12 1uliA1 SER 232 HB2 -0.10 0.03 0.06 -0.04 3.95 3.90 1uliA1 SER 232 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.86 1uliA1 GLY 233 H -0.32 0.03 -0.22 -0.55 8.43 7.38 1uliA1 GLY 233 HA2 -0.36 0.09 0.48 -0.51 4.01 3.71 1uliA1 GLY 233 HA3 -1.12 0.04 0.20 -0.51 4.01 2.62 1uliA1 ILE 234 H -0.26 0.52 -0.12 -0.55 8.25 7.84 1uliA1 ILE 234 HA 0.12 0.07 0.42 -0.75 4.18 4.04 1uliA1 ILE 234 HB -0.03 0.09 0.15 -0.04 1.89 2.06 1uliA1 ILE 234 HG12 0.19 -0.05 -0.03 -0.04 1.49 1.56 1uliA1 ILE 234 HG13 0.09 0.00 0.01 -0.04 1.21 1.27 1uliA1 ILE 234 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 1uliA1 ILE 234 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.77 1uliA1 LEU 235 H -0.07 0.48 -0.10 -0.55 8.37 8.13 1uliA1 LEU 235 HA -0.02 -0.00 0.43 -0.75 4.35 4.01 1uliA1 LEU 235 HB2 -0.05 0.05 0.15 -0.04 1.64 1.75 1uliA1 LEU 235 HB3 -0.06 0.13 0.12 -0.04 1.64 1.79 1uliA1 LEU 235 HG -0.03 0.04 -0.03 -0.04 1.64 1.59 1uliA1 LEU 235 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 1uliA1 LEU 235 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.76 1uliA1 ALA 236 H -0.07 0.33 -0.34 -0.55 8.40 7.77 1uliA1 ALA 236 HA -0.03 -0.01 0.46 -0.75 4.34 4.00 1uliA1 ALA 236 HB3 -0.05 0.02 0.15 -0.04 1.41 1.49 1uliA1 GLY 237 H 0.02 0.31 -0.38 -0.55 8.43 7.83 1uliA1 GLY 237 HA2 0.03 -0.00 0.65 -0.51 4.01 4.18 1uliA1 GLY 237 HA3 0.06 0.31 0.45 -0.51 4.01 4.32 1uliA1 LEU 238 H 0.00 0.39 -0.26 -0.55 8.37 7.96 1uliA1 LEU 238 HA 0.01 0.11 0.88 -0.75 4.35 4.60 1uliA1 LEU 238 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 1uliA1 LEU 238 HB3 0.00 -0.06 0.05 -0.04 1.64 1.60 1uliA1 LEU 238 HG 0.02 0.18 -0.12 -0.04 1.64 1.68 1uliA1 LEU 238 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.81 1uliA1 LEU 238 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1uliA1 PRO 239 HA -0.00 0.10 0.23 -0.51 4.44 4.26 1uliA1 PRO 239 HB2 -0.00 -0.00 0.06 -0.04 2.28 2.29 1uliA1 PRO 239 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 1uliA1 PRO 239 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1uliA1 PRO 239 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1uliA1 PRO 239 HD2 0.00 0.07 0.17 -0.04 3.68 3.89 1uliA1 PRO 239 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 1uliA1 THR 251 HA 0.25 -0.04 0.21 -0.75 4.39 4.06 1uliA1 THR 251 HB 0.07 -0.05 0.08 -0.04 4.32 4.38 1uliA1 THR 251 HG23 0.13 -0.01 -0.11 -0.04 1.22 1.19 1uliA1 GLU 252 H 0.10 0.17 0.20 -0.55 8.60 8.52 1uliA1 GLU 252 HA 0.23 0.14 1.04 -0.75 4.29 4.94 1uliA1 GLU 252 HB2 0.11 -0.02 0.13 -0.04 2.09 2.26 1uliA1 GLU 252 HB3 0.10 0.07 0.26 -0.04 1.99 2.38 1uliA1 GLU 252 HG2 0.11 0.06 -0.00 -0.04 2.34 2.46 1uliA1 GLU 252 HG3 0.11 -0.04 0.09 -0.04 2.34 2.45 1uliA1 GLY 253 H 0.10 0.29 0.33 -0.55 8.43 8.60 1uliA1 GLY 253 HA2 -0.03 0.03 0.40 -0.51 4.01 3.89 1uliA1 GLY 253 HA3 -0.15 0.18 0.75 -0.51 4.01 4.28 1uliA1 ILE 254 H -0.61 0.53 0.35 -0.55 8.25 7.97 1uliA1 ILE 254 HA -0.25 0.14 0.90 -0.75 4.18 4.21 1uliA1 ILE 254 HB -0.25 0.06 0.12 -0.04 1.89 1.78 1uliA1 ILE 254 HG12 -0.59 -0.04 -0.05 -0.04 1.49 0.77 1uliA1 ILE 254 HG13 -1.07 0.02 -0.21 -0.04 1.21 -0.08 1uliA1 ILE 254 HG23 -0.09 -0.03 -0.22 -0.04 0.93 0.55 1uliA1 ILE 254 HD13 -0.64 0.00 -0.14 -0.04 0.88 0.06 1uliA1 GLN 255 H -0.21 0.58 0.19 -0.55 8.47 8.49 1uliA1 GLN 255 HA -0.31 0.26 1.15 -0.75 4.36 4.71 1uliA1 GLN 255 HB2 -0.18 0.02 -0.18 -0.04 2.15 1.77 1uliA1 GLN 255 HB3 -0.11 -0.08 -0.09 -0.04 2.02 1.69 1uliA1 GLN 255 HG2 -0.10 0.07 -0.36 -0.04 2.40 1.97 1uliA1 GLN 255 HG3 -0.07 0.08 -0.09 -0.04 2.39 2.27 1uliA1 GLN 255 HE21 0.02 0.23 0.05 -0.04 6.97 7.23 1uliA1 GLN 255 HE22 0.06 0.06 0.06 -0.04 7.69 7.84 1uliA1 TYR 256 H -0.11 0.97 0.45 -0.55 8.29 9.04 1uliA1 TYR 256 HA -0.13 0.21 0.77 -0.75 4.56 4.66 1uliA1 TYR 256 HB2 -0.54 0.04 -0.03 -0.04 3.06 2.49 1uliA1 TYR 256 HB3 -0.63 0.08 0.22 -0.04 2.98 2.61 1uliA1 TYR 256 HD2 -0.20 0.06 -0.09 -0.04 7.15 6.88 1uliA1 TYR 256 HE2 0.11 -0.08 -0.20 -0.04 6.85 6.64 1uliA1 ARG 257 H -0.21 0.82 0.34 -0.55 8.46 8.85 1uliA1 ARG 257 HA -0.47 0.21 0.84 -0.75 4.34 4.17 1uliA1 ARG 257 HB2 -0.16 -0.14 -0.18 -0.04 1.90 1.38 1uliA1 ARG 257 HB3 -0.15 0.01 0.06 -0.04 1.80 1.68 1uliA1 ARG 257 HG2 -0.20 0.24 -0.36 -0.04 1.67 1.31 1uliA1 ARG 257 HG3 -0.17 -0.02 -0.00 -0.04 1.67 1.44 1uliA1 ARG 257 HD2 -0.08 -0.01 -0.14 -0.04 3.22 2.94 1uliA1 ARG 257 HD3 -0.08 -0.07 -0.13 -0.04 3.22 2.90 1uliA1 ALA 258 H -0.52 0.58 0.07 -0.55 8.40 7.98 1uliA1 ALA 258 HA -0.11 -0.02 0.39 -0.75 4.34 3.84 1uliA1 ALA 258 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 1uliA1 THR 259 H 0.13 0.08 0.23 -0.55 8.28 8.17 1uliA1 THR 259 HA 0.05 0.06 0.46 -0.75 4.39 4.21 1uliA1 THR 259 HB 0.15 -0.05 0.18 -0.04 4.32 4.56 1uliA1 THR 259 HG23 0.09 0.01 -0.01 -0.04 1.22 1.28 1uliA1 TRP 260 H 0.20 0.16 -0.07 -0.55 7.97 7.71 1uliA1 TRP 260 HA -0.10 0.14 0.51 -0.75 4.62 4.42 1uliA1 TRP 260 HB2 -0.03 0.02 -0.15 -0.04 3.23 3.03 1uliA1 TRP 260 HB3 -0.02 -0.01 -0.00 -0.04 3.23 3.15 1uliA1 TRP 260 HD1 -0.04 0.07 0.05 -0.04 7.22 7.26 1uliA1 TRP 260 HE1 -0.05 0.09 -0.29 -0.04 10.20 9.90 1uliA1 TRP 260 HE3 -0.03 -0.01 -0.31 -0.04 7.59 7.21 1uliA1 TRP 260 HZ2 -0.07 0.14 -0.08 -0.04 7.44 7.40 1uliA1 TRP 260 HZ3 0.25 0.03 -0.04 -0.04 7.13 7.33 1uliA1 TRP 260 HH2 0.13 -0.01 -0.09 -0.04 7.19 7.18 1uliA1 GLY 261 H -1.04 0.19 0.10 -0.55 8.43 7.14 1uliA1 GLY 261 HA2 -1.13 0.07 0.28 -0.51 4.01 2.73 1uliA1 GLY 261 HA3 -0.49 0.27 0.74 -0.51 4.01 4.02 1uliA1 GLY 262 H -0.53 0.12 -0.08 -0.55 8.43 7.39 1uliA1 GLY 262 HA2 -0.39 0.09 0.05 -0.51 4.01 3.25 1uliA1 GLY 262 HA3 -0.69 0.10 0.38 -0.51 4.01 3.29 1uliA1 HIS 263 H -0.54 0.02 -0.23 -0.55 8.41 7.11 1uliA1 HIS 263 HA 0.09 0.17 0.61 -0.75 4.63 4.75 1uliA1 HIS 263 HB2 0.13 -0.12 0.03 -0.04 3.26 3.26 1uliA1 HIS 263 HB3 0.16 0.17 0.26 -0.04 3.20 3.74 1uliA1 HIS 263 HD2 0.09 -0.04 0.11 -0.04 6.97 7.09 1uliA1 HIS 263 HE1 -0.16 0.14 0.02 -0.04 7.75 7.70 1uliA1 GLY 264 H 0.16 0.55 0.44 -0.55 8.43 9.03 1uliA1 GLY 264 HA2 -0.23 0.12 0.67 -0.51 4.01 4.06 1uliA1 GLY 264 HA3 -0.03 0.02 0.46 -0.51 4.01 3.96 1uliA1 SER 265 H -0.03 0.47 0.43 -0.55 8.46 8.78 1uliA1 SER 265 HA -0.12 0.30 0.77 -0.75 4.49 4.68 1uliA1 SER 265 HB2 0.10 -0.03 -0.03 -0.04 3.95 3.95 1uliA1 SER 265 HB3 -0.05 -0.15 0.07 -0.04 3.93 3.76 1uliA1 GLY 266 H -1.01 0.45 0.35 -0.55 8.43 7.67 1uliA1 GLY 266 HA2 -0.42 0.23 1.08 -0.51 4.01 4.39 1uliA1 GLY 266 HA3 -0.36 -0.03 0.43 -0.51 4.01 3.53 1uliA1 PHE 267 H -0.67 0.56 0.38 -0.55 8.34 8.06 1uliA1 PHE 267 HA -0.16 0.16 0.69 -0.75 4.62 4.56 1uliA1 PHE 267 HB2 0.06 0.08 0.04 -0.04 3.15 3.28 1uliA1 PHE 267 HB3 0.03 0.03 0.10 -0.04 3.06 3.18 1uliA1 PHE 267 HD2 0.03 0.08 -0.37 -0.04 7.28 6.98 1uliA1 PHE 267 HE2 0.06 -0.02 -0.16 -0.04 7.38 7.22 1uliA1 PHE 267 HZ -0.13 -0.02 -0.15 -0.04 7.32 6.99 1uliA1 TYR 268 H 0.08 0.39 0.20 -0.55 8.29 8.41 1uliA1 TYR 268 HA -0.03 0.16 0.98 -0.75 4.56 4.92 1uliA1 TYR 268 HB2 0.09 0.21 0.24 -0.04 3.06 3.55 1uliA1 TYR 268 HB3 0.05 -0.01 0.17 -0.04 2.98 3.15 1uliA1 TYR 268 HD2 -0.02 0.22 0.07 -0.04 7.15 7.38 1uliA1 TYR 268 HE2 -0.08 -0.03 -0.10 -0.04 6.85 6.60 1uliA1 ILE 269 H 0.20 0.49 0.18 -0.55 8.25 8.57 1uliA1 ILE 269 HA 0.21 0.45 1.00 -0.75 4.18 5.08 1uliA1 ILE 269 HB 0.13 -0.10 0.03 -0.04 1.89 1.91 1uliA1 ILE 269 HG12 0.30 0.09 -0.12 -0.04 1.49 1.72 1uliA1 ILE 269 HG13 0.27 -0.01 -0.42 -0.04 1.21 1.01 1uliA1 ILE 269 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.90 1uliA1 ILE 269 HD13 0.12 -0.03 -0.11 -0.04 0.88 0.82 1uliA1 GLY 270 H 0.13 0.64 0.11 -0.55 8.43 8.76 1uliA1 GLY 270 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 1uliA1 GLY 270 HA3 0.08 0.07 0.42 -0.51 4.01 4.07 1uliA1 ASP 271 H 0.07 0.23 -0.32 -0.55 8.40 7.84 1uliA1 ASP 271 HA 0.03 0.17 0.59 -0.75 4.63 4.66 1uliA1 ASP 271 HB2 0.00 0.03 0.10 -0.04 2.71 2.80 1uliA1 ASP 271 HB3 -0.06 0.04 0.20 -0.04 2.70 2.84 1uliA1 PRO 272 HA 0.07 0.13 0.43 -0.51 4.44 4.56 1uliA1 PRO 272 HB2 0.05 -0.04 0.08 -0.04 2.28 2.33 1uliA1 PRO 272 HB3 0.08 0.13 0.01 -0.04 2.02 2.20 1uliA1 PRO 272 HG2 0.03 -0.00 -0.05 -0.04 2.03 1.97 1uliA1 PRO 272 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 1uliA1 PRO 272 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 1uliA1 PRO 272 HD3 0.04 0.41 0.33 -0.04 3.65 4.39 1uliA1 ASN 273 H -0.02 0.17 -0.38 -0.55 8.53 7.76 1uliA1 ASN 273 HA 0.01 0.08 0.23 -0.75 4.76 4.33 1uliA1 ASN 273 HB2 -0.05 0.02 0.12 -0.04 2.88 2.93 1uliA1 ASN 273 HB3 -0.01 0.06 0.19 -0.04 2.79 3.00 1uliA1 ASN 273 HD21 -0.00 -0.00 -0.15 -0.04 7.03 6.83 1uliA1 ASN 273 HD22 -0.01 0.04 -0.21 -0.04 7.74 7.51 1uliA1 LEU 274 H -0.03 0.19 -0.04 -0.55 8.37 7.94 1uliA1 LEU 274 HA 0.07 0.13 0.54 -0.75 4.35 4.34 1uliA1 LEU 274 HB2 0.06 0.03 0.06 -0.04 1.64 1.75 1uliA1 LEU 274 HB3 0.15 0.10 0.04 -0.04 1.64 1.89 1uliA1 LEU 274 HG 0.09 -0.02 -0.18 -0.04 1.64 1.49 1uliA1 LEU 274 HD13 0.21 0.01 -0.02 -0.04 0.93 1.09 1uliA1 LEU 274 HD23 0.29 0.01 -0.09 -0.04 0.89 1.06 1uliA1 LEU 275 H 0.05 0.14 -0.32 -0.55 8.37 7.68 1uliA1 LEU 275 HA -0.04 0.06 0.38 -0.75 4.35 4.00 1uliA1 LEU 275 HB2 0.03 -0.01 -0.18 -0.04 1.64 1.43 1uliA1 LEU 275 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 1uliA1 LEU 275 HG -0.03 -0.01 -0.31 -0.04 1.64 1.25 1uliA1 LEU 275 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1uliA1 LEU 275 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 1uliA1 LEU 276 H 0.02 0.66 -0.09 -0.55 8.37 8.41 1uliA1 LEU 276 HA 0.00 0.02 0.33 -0.75 4.35 3.95 1uliA1 LEU 276 HB2 0.02 0.14 0.07 -0.04 1.64 1.83 1uliA1 LEU 276 HB3 0.02 0.09 0.02 -0.04 1.64 1.73 1uliA1 LEU 276 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 1uliA1 LEU 276 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1uliA1 LEU 276 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1uliA1 ALA 277 H 0.03 0.31 -0.37 -0.55 8.40 7.83 1uliA1 ALA 277 HA 0.05 0.11 0.29 -0.75 4.34 4.04 1uliA1 ALA 277 HB3 0.11 0.01 0.12 -0.04 1.41 1.61 1uliA1 ILE 278 H -0.01 0.27 -0.28 -0.55 8.25 7.69 1uliA1 ILE 278 HA -0.05 0.09 0.58 -0.75 4.18 4.05 1uliA1 ILE 278 HB -0.13 0.02 0.13 -0.04 1.89 1.87 1uliA1 ILE 278 HG12 -1.43 -0.09 -0.05 -0.04 1.49 -0.12 1uliA1 ILE 278 HG13 -0.16 0.11 0.02 -0.04 1.21 1.14 1uliA1 ILE 278 HG23 -0.18 -0.03 -0.16 -0.04 0.93 0.52 1uliA1 ILE 278 HD13 -0.14 -0.04 -0.11 -0.04 0.88 0.55 1uliA1 MET 279 H -0.06 0.58 0.02 -0.55 8.47 8.46 1uliA1 MET 279 HA -0.08 0.16 0.70 -0.75 4.52 4.54 1uliA1 MET 279 HB2 -0.13 0.11 0.03 -0.04 2.15 2.13 1uliA1 MET 279 HB3 -0.21 -0.10 0.09 -0.04 2.03 1.77 1uliA1 MET 279 HG2 -0.13 -0.08 -0.10 -0.04 2.63 2.28 1uliA1 MET 279 HG3 -0.20 0.06 -0.06 -0.04 2.56 2.32 1uliA1 MET 279 HE3 -0.19 0.05 0.11 -0.04 2.10 2.02 1uliA1 GLY 280 H -0.03 0.39 -0.05 -0.55 8.43 8.19 1uliA1 GLY 280 HA2 -0.01 0.24 0.41 -0.51 4.01 4.14 1uliA1 GLY 280 HA3 -0.03 0.02 0.42 -0.51 4.01 3.91 1uliA1 PRO 281 HA 0.02 0.07 0.34 -0.51 4.44 4.36 1uliA1 PRO 281 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 1uliA1 PRO 281 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1uliA1 PRO 281 HG2 -0.00 -0.00 0.12 -0.04 2.03 2.11 1uliA1 PRO 281 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1uliA1 PRO 281 HD2 -0.01 0.13 0.24 -0.04 3.68 4.00 1uliA1 PRO 281 HD3 -0.00 0.25 0.24 -0.04 3.65 4.09 1uliA1 LYS 282 H -0.01 0.19 -0.04 -0.55 8.42 7.99 1uliA1 LYS 282 HA 0.03 0.05 0.37 -0.75 4.32 4.01 1uliA1 LYS 282 HB2 -0.04 0.06 0.10 -0.04 1.87 1.95 1uliA1 LYS 282 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1uliA1 LYS 282 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1uliA1 LYS 282 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 1uliA1 LYS 282 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1uliA1 LYS 282 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1uliA1 LYS 282 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1uliA1 LYS 282 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 1uliA1 VAL 283 H -0.08 0.27 -0.13 -0.55 8.24 7.75 1uliA1 VAL 283 HA -0.02 0.01 0.52 -0.75 4.13 3.88 1uliA1 VAL 283 HB -0.20 0.21 0.02 -0.04 2.12 2.11 1uliA1 VAL 283 HG13 -0.33 0.00 -0.10 -0.04 0.97 0.50 1uliA1 VAL 283 HG23 -0.57 -0.02 -0.00 -0.04 0.95 0.32 1uliA1 THR 284 H 0.01 0.44 -0.24 -0.55 8.28 7.93 1uliA1 THR 284 HA 0.12 0.06 0.31 -0.75 4.39 4.13 1uliA1 THR 284 HB 0.05 0.03 0.05 -0.04 4.32 4.40 1uliA1 THR 284 HG23 0.08 -0.02 -0.12 -0.04 1.22 1.13 1uliA1 GLU 285 H 0.09 0.51 -0.17 -0.55 8.60 8.48 1uliA1 GLU 285 HA 0.09 0.02 0.49 -0.75 4.29 4.14 1uliA1 GLU 285 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 1uliA1 GLU 285 HB3 0.08 0.12 0.18 -0.04 1.99 2.32 1uliA1 GLU 285 HG2 0.09 0.03 -0.26 -0.04 2.34 2.16 1uliA1 GLU 285 HG3 0.06 -0.05 0.00 -0.04 2.34 2.30 1uliA1 TYR 286 H 0.25 0.46 -0.04 -0.55 8.29 8.41 1uliA1 TYR 286 HA 0.09 0.00 0.60 -0.75 4.56 4.49 1uliA1 TYR 286 HB2 0.10 -0.05 0.18 -0.04 3.06 3.24 1uliA1 TYR 286 HB3 0.16 0.14 0.21 -0.04 2.98 3.45 1uliA1 TYR 286 HD2 0.26 0.05 -0.04 -0.04 7.15 7.39 1uliA1 TYR 286 HE2 0.18 -0.01 0.01 -0.04 6.85 6.99 1uliA1 TRP 287 H 0.42 0.47 -0.27 -0.55 7.97 8.05 1uliA1 TRP 287 HA -0.00 0.02 0.48 -0.75 4.62 4.37 1uliA1 TRP 287 HB2 0.15 0.04 0.11 -0.04 3.23 3.50 1uliA1 TRP 287 HB3 0.06 0.07 0.07 -0.04 3.23 3.40 1uliA1 TRP 287 HD1 0.04 0.00 -0.07 -0.04 7.22 7.15 1uliA1 TRP 287 HE1 0.02 0.14 -0.03 -0.04 10.20 10.28 1uliA1 TRP 287 HE3 0.27 -0.04 0.02 -0.04 7.59 7.81 1uliA1 TRP 287 HZ2 0.04 -0.02 -0.25 -0.04 7.44 7.18 1uliA1 TRP 287 HZ3 0.13 -0.05 0.05 -0.04 7.13 7.22 1uliA1 TRP 287 HH2 0.08 0.01 0.03 -0.04 7.19 7.27 1uliA1 THR 288 H 0.12 0.16 -0.26 -0.55 8.28 7.75 1uliA1 THR 288 HA -0.08 0.25 1.10 -0.75 4.39 4.90 1uliA1 THR 288 HB 0.04 -0.04 0.13 -0.04 4.32 4.41 1uliA1 THR 288 HG23 0.21 0.01 -0.13 -0.04 1.22 1.27 1uliA1 GLN 289 H -0.01 0.57 0.19 -0.55 8.47 8.67 1uliA1 GLN 289 HA -0.03 0.10 0.89 -0.75 4.36 4.56 1uliA1 GLN 289 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 1uliA1 GLN 289 HB3 0.00 -0.10 0.06 -0.04 2.02 1.95 1uliA1 GLN 289 HG2 0.01 0.02 -0.09 -0.04 2.40 2.30 1uliA1 GLN 289 HG3 0.02 -0.03 -0.46 -0.04 2.39 1.89 1uliA1 GLN 289 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.88 1uliA1 GLN 289 HE22 0.05 0.07 -0.07 -0.04 7.69 7.69 1uliA1 GLY 290 H -0.03 0.10 0.15 -0.55 8.43 8.10 1uliA1 GLY 290 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 1uliA1 GLY 290 HA3 -0.01 0.19 0.65 -0.51 4.01 4.32 1uliA1 PRO 291 HA -0.05 0.06 0.34 -0.51 4.44 4.28 1uliA1 PRO 291 HB2 -0.02 0.07 0.02 -0.04 2.28 2.31 1uliA1 PRO 291 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1uliA1 PRO 291 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 1uliA1 PRO 291 HG3 0.00 0.05 0.11 -0.04 2.03 2.16 1uliA1 PRO 291 HD2 0.00 0.17 0.26 -0.04 3.68 4.07 1uliA1 PRO 291 HD3 -0.01 0.11 0.23 -0.04 3.65 3.95 1uliA1 ALA 292 H -0.11 0.17 -0.08 -0.55 8.40 7.83 1uliA1 ALA 292 HA -0.11 0.05 0.44 -0.75 4.34 3.96 1uliA1 ALA 292 HB3 -0.37 0.04 0.09 -0.04 1.41 1.13 1uliA1 ALA 293 H -0.25 0.18 -0.25 -0.55 8.40 7.53 1uliA1 ALA 293 HA -0.33 0.17 0.41 -0.75 4.34 3.83 1uliA1 ALA 293 HB3 -0.21 0.08 -0.35 -0.04 1.41 0.89 1uliA1 GLU 294 H -0.12 0.43 -0.23 -0.55 8.60 8.12 1uliA1 GLU 294 HA -0.10 0.04 0.47 -0.75 4.29 3.94 1uliA1 GLU 294 HB2 -0.07 0.05 0.05 -0.04 2.09 2.08 1uliA1 GLU 294 HB3 -0.06 -0.04 -0.04 -0.04 1.99 1.81 1uliA1 GLU 294 HG2 -0.06 -0.03 0.00 -0.04 2.34 2.22 1uliA1 GLU 294 HG3 -0.07 0.04 -0.03 -0.04 2.34 2.23 1uliA1 LYS 295 H -0.11 0.47 -0.23 -0.55 8.42 8.00 1uliA1 LYS 295 HA -0.07 -0.04 0.45 -0.75 4.32 3.90 1uliA1 LYS 295 HB2 -0.07 0.02 0.17 -0.04 1.87 1.95 1uliA1 LYS 295 HB3 -0.09 0.23 0.19 -0.04 1.79 2.08 1uliA1 LYS 295 HG2 -0.06 0.00 0.02 -0.04 1.46 1.38 1uliA1 LYS 295 HG3 -0.05 -0.07 0.07 -0.04 1.46 1.37 1uliA1 LYS 295 HD2 -0.05 0.18 0.13 -0.04 1.69 1.91 1uliA1 LYS 295 HD3 -0.04 -0.19 0.07 -0.04 1.68 1.49 1uliA1 LYS 295 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 1uliA1 LYS 295 HE3 -0.03 0.07 0.03 -0.04 2.99 3.01 1uliA1 ALA 296 H -0.17 0.37 -0.22 -0.55 8.40 7.83 1uliA1 ALA 296 HA -0.15 0.08 0.51 -0.75 4.34 4.02 1uliA1 ALA 296 HB3 -0.29 0.06 0.16 -0.04 1.41 1.30 1uliA1 SER 297 H -0.16 0.54 -0.17 -0.55 8.46 8.12 1uliA1 SER 297 HA -0.15 0.11 0.41 -0.75 4.49 4.10 1uliA1 SER 297 HB2 -0.11 0.12 0.14 -0.04 3.95 4.07 1uliA1 SER 297 HB3 -0.09 -0.18 -0.17 -0.04 3.93 3.46 1uliA1 GLU 298 H -0.09 0.48 -0.30 -0.55 8.60 8.14 1uliA1 GLU 298 HA -0.06 -0.04 0.34 -0.75 4.29 3.78 1uliA1 GLU 298 HB2 -0.07 0.14 0.21 -0.04 2.09 2.33 1uliA1 GLU 298 HB3 -0.06 -0.02 -0.04 -0.04 1.99 1.83 1uliA1 GLU 298 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.22 1uliA1 GLU 298 HG3 -0.05 0.02 0.00 -0.04 2.34 2.26 1uliA1 ARG 299 H -0.09 0.62 -0.03 -0.55 8.46 8.41 1uliA1 ARG 299 HA -0.06 -0.03 0.37 -0.75 4.34 3.86 1uliA1 ARG 299 HB2 -0.09 0.15 0.10 -0.04 1.90 2.02 1uliA1 ARG 299 HB3 -0.07 -0.01 0.03 -0.04 1.80 1.70 1uliA1 ARG 299 HG2 -0.06 -0.12 -0.02 -0.04 1.67 1.43 1uliA1 ARG 299 HG3 -0.07 0.17 0.06 -0.04 1.67 1.80 1uliA1 ARG 299 HD2 -0.05 -0.22 -0.19 -0.04 3.22 2.72 1uliA1 ARG 299 HD3 -0.07 0.19 -0.58 -0.04 3.22 2.72 1uliA1 LEU 300 H -0.12 0.46 -0.35 -0.55 8.37 7.82 1uliA1 LEU 300 HA -0.14 0.11 0.66 -0.75 4.35 4.22 1uliA1 LEU 300 HB2 -0.16 0.04 -0.01 -0.04 1.64 1.47 1uliA1 LEU 300 HB3 -0.20 -0.09 0.05 -0.04 1.64 1.35 1uliA1 LEU 300 HG -0.14 0.08 -0.13 -0.04 1.64 1.42 1uliA1 LEU 300 HD13 -0.19 -0.02 -0.27 -0.04 0.93 0.41 1uliA1 LEU 300 HD23 -0.13 0.01 -0.24 -0.04 0.89 0.48 1uliA1 GLY 301 H -0.08 0.37 -0.41 -0.55 8.43 7.76 1uliA1 GLY 301 HA2 -0.06 0.00 0.32 -0.51 4.01 3.76 1uliA1 GLY 301 HA3 -0.06 -0.01 0.31 -0.51 4.01 3.74 1uliA1 SER 302 H -0.09 0.54 -0.19 -0.55 8.46 8.18 1uliA1 SER 302 HA -0.05 0.01 0.60 -0.75 4.49 4.29 1uliA1 SER 302 HB2 -0.07 0.27 -0.06 -0.04 3.95 4.05 1uliA1 SER 302 HB3 -0.10 0.10 -0.09 -0.04 3.93 3.81 1uliA1 THR 303 H -0.04 0.20 0.12 -0.55 8.28 8.01 1uliA1 THR 303 HA -0.08 0.13 0.60 -0.75 4.39 4.28 1uliA1 THR 303 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 1uliA1 THR 303 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.11 1uliA1 GLU 304 H -0.02 0.08 -0.09 -0.55 8.60 8.03 1uliA1 GLU 304 HA 0.01 0.11 0.51 -0.75 4.29 4.16 1uliA1 GLU 304 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 1uliA1 GLU 304 HB3 0.08 0.04 -0.02 -0.04 1.99 2.05 1uliA1 GLU 304 HG2 0.19 0.06 -0.23 -0.04 2.34 2.33 1uliA1 GLU 304 HG3 0.11 0.00 -0.02 -0.04 2.34 2.40 1uliA1 ARG 305 H -0.07 0.05 -0.31 -0.55 8.46 7.58 1uliA1 ARG 305 HA -0.26 0.07 0.30 -0.75 4.34 3.71 1uliA1 ARG 305 HB2 -0.18 0.09 0.02 -0.04 1.90 1.79 1uliA1 ARG 305 HB3 -0.33 0.06 -0.08 -0.04 1.80 1.40 1uliA1 ARG 305 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 1uliA1 ARG 305 HG3 -0.06 -0.15 -0.04 -0.04 1.67 1.37 1uliA1 ARG 305 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.11 1uliA1 ARG 305 HD3 -0.20 0.24 -0.01 -0.04 3.22 3.22 1uliA1 GLY 306 H -0.18 0.22 -0.26 -0.55 8.43 7.66 1uliA1 GLY 306 HA2 -0.36 0.12 0.28 -0.51 4.01 3.54 1uliA1 GLY 306 HA3 -0.24 -0.04 0.13 -0.51 4.01 3.34 1uliA1 GLN 307 H -0.16 0.20 -0.14 -0.55 8.47 7.83 1uliA1 GLN 307 HA -0.24 0.44 1.06 -0.75 4.36 4.85 1uliA1 GLN 307 HB2 -0.09 0.04 0.11 -0.04 2.15 2.18 1uliA1 GLN 307 HB3 -0.07 0.10 0.16 -0.04 2.02 2.16 1uliA1 GLN 307 HG2 -0.15 0.01 -0.32 -0.04 2.40 1.90 1uliA1 GLN 307 HG3 -0.18 -0.02 -0.42 -0.04 2.39 1.73 1uliA1 GLN 307 HE21 -0.05 -0.14 -0.01 -0.04 6.97 6.72 1uliA1 GLN 307 HE22 -0.06 0.40 0.05 -0.04 7.69 8.03 1uliA1 GLN 308 H -0.07 0.28 0.02 -0.55 8.47 8.15 1uliA1 GLN 308 HA 0.05 0.21 0.87 -0.75 4.36 4.74 1uliA1 GLN 308 HB2 0.04 0.01 0.17 -0.04 2.15 2.33 1uliA1 GLN 308 HB3 0.07 -0.14 0.18 -0.04 2.02 2.09 1uliA1 GLN 308 HG2 0.02 0.08 -0.12 -0.04 2.40 2.34 1uliA1 GLN 308 HG3 -0.01 0.07 -0.20 -0.04 2.39 2.22 1uliA1 GLN 308 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 1uliA1 GLN 308 HE22 0.01 0.06 -0.07 -0.04 7.69 7.66 1uliA1 LEU 309 H -0.01 0.21 -0.17 -0.55 8.37 7.85 1uliA1 LEU 309 HA 0.18 0.23 0.86 -0.75 4.35 4.87 1uliA1 LEU 309 HB2 0.00 0.09 0.02 -0.04 1.64 1.71 1uliA1 LEU 309 HB3 -0.05 -0.04 -0.08 -0.04 1.64 1.43 1uliA1 LEU 309 HG -0.25 0.16 0.08 -0.04 1.64 1.59 1uliA1 LEU 309 HD13 -0.96 -0.02 -0.05 -0.04 0.93 -0.14 1uliA1 LEU 309 HD23 0.09 -0.06 -0.28 -0.04 0.89 0.60 1uliA1 MET 310 H 0.29 0.49 0.07 -0.55 8.47 8.77 1uliA1 MET 310 HA 0.25 0.13 0.39 -0.75 4.52 4.54 1uliA1 MET 310 HB2 0.21 -0.00 -0.35 -0.04 2.15 1.97 1uliA1 MET 310 HB3 0.21 0.01 0.07 -0.04 2.03 2.27 1uliA1 MET 310 HG2 0.11 -0.12 -1.09 -0.04 2.63 1.49 1uliA1 MET 310 HG3 0.13 -0.15 -0.26 -0.04 2.56 2.24 1uliA1 MET 310 HE3 0.09 -0.04 -0.23 -0.04 2.10 1.89 1uliA1 ALA 311 H 0.10 0.23 0.04 -0.55 8.40 8.22 1uliA1 ALA 311 HA -0.02 0.05 0.40 -0.75 4.34 4.01 1uliA1 ALA 311 HB3 0.12 0.03 0.18 -0.04 1.41 1.70 1uliA1 GLN 312 H 0.04 0.36 0.19 -0.55 8.47 8.51 1uliA1 GLN 312 HA 0.15 0.29 0.98 -0.75 4.36 5.03 1uliA1 GLN 312 HB2 0.20 -0.04 -0.13 -0.04 2.15 2.13 1uliA1 GLN 312 HB3 0.19 0.01 0.07 -0.04 2.02 2.24 1uliA1 GLN 312 HG2 0.15 0.03 -0.16 -0.04 2.40 2.39 1uliA1 GLN 312 HG3 0.34 0.08 -0.02 -0.04 2.39 2.74 1uliA1 GLN 312 HE21 0.23 0.15 0.03 -0.04 6.97 7.34 1uliA1 GLN 312 HE22 0.26 -0.01 -0.10 -0.04 7.69 7.79 1uliA1 HIS 313 H -0.23 0.57 0.40 -0.55 8.41 8.61 1uliA1 HIS 313 HA 0.01 0.18 0.99 -0.75 4.63 5.06 1uliA1 HIS 313 HB2 -0.06 0.05 0.10 -0.04 3.26 3.32 1uliA1 HIS 313 HB3 -0.09 -0.07 -0.04 -0.04 3.20 2.95 1uliA1 HIS 313 HD2 -0.07 -0.00 -0.19 -0.04 6.97 6.67 1uliA1 HIS 313 HE1 -0.01 0.05 -0.47 -0.04 7.75 7.28 1uliA1 MET 314 H 0.08 0.30 0.39 -0.55 8.47 8.70 1uliA1 MET 314 HA 0.01 0.29 0.99 -0.75 4.52 5.05 1uliA1 MET 314 HB2 -0.06 0.02 -0.14 -0.04 2.15 1.93 1uliA1 MET 314 HB3 -0.77 -0.06 -0.04 -0.04 2.03 1.12 1uliA1 MET 314 HG2 -0.46 -0.13 -0.33 -0.04 2.63 1.67 1uliA1 MET 314 HG3 -0.00 0.22 0.06 -0.04 2.56 2.80 1uliA1 MET 314 HE3 0.25 0.02 -0.11 -0.04 2.10 2.22 1uliA1 THR 315 H 0.09 0.55 0.35 -0.55 8.28 8.72 1uliA1 THR 315 HA 0.09 0.30 0.86 -0.75 4.39 4.88 1uliA1 THR 315 HB 0.19 -0.09 0.09 -0.04 4.32 4.47 1uliA1 THR 315 HG23 0.25 -0.03 -0.37 -0.04 1.22 1.03 1uliA1 ILE 316 H 0.23 0.67 0.20 -0.55 8.25 8.80 1uliA1 ILE 316 HA 0.22 0.04 0.80 -0.75 4.18 4.48 1uliA1 ILE 316 HB 0.37 -0.04 0.14 -0.04 1.89 2.32 1uliA1 ILE 316 HG12 0.33 -0.01 -0.20 -0.04 1.49 1.58 1uliA1 ILE 316 HG13 0.24 -0.03 -0.09 -0.04 1.21 1.28 1uliA1 ILE 316 HG23 0.07 0.03 -0.12 -0.04 0.93 0.88 1uliA1 ILE 316 HD13 -0.21 0.02 -0.01 -0.04 0.88 0.63 1uliA1 PHE 317 H 0.88 0.12 -0.09 -0.55 8.34 8.70 1uliA1 PHE 317 HA 0.22 0.03 0.21 -0.75 4.62 4.33 1uliA1 PHE 317 HB2 0.01 0.00 -0.10 -0.04 3.15 3.02 1uliA1 PHE 317 HB3 0.01 0.13 0.10 -0.04 3.06 3.25 1uliA1 PHE 317 HD2 0.04 0.04 -0.10 -0.04 7.28 7.22 1uliA1 PHE 317 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1uliA1 PHE 317 HZ 0.22 -0.05 -0.11 -0.04 7.32 7.34 1uliA1 PRO 318 HA -1.20 0.04 0.39 -0.51 4.44 3.16 1uliA1 PRO 318 HB2 -0.97 -0.01 -0.08 -0.04 2.28 1.18 1uliA1 PRO 318 HB3 -1.22 0.02 0.04 -0.04 2.02 0.82 1uliA1 PRO 318 HG2 -0.42 0.01 0.06 -0.04 2.03 1.64 1uliA1 PRO 318 HG3 -0.70 0.02 -0.04 -0.04 2.03 1.27 1uliA1 PRO 318 HD2 0.08 0.16 0.33 -0.04 3.68 4.20 1uliA1 PRO 318 HD3 0.13 0.11 0.16 -0.04 3.65 4.01 1uliA1 THR 319 H 0.08 0.23 0.11 -0.55 8.28 8.16 1uliA1 THR 319 HA 0.44 0.16 0.88 -0.75 4.39 5.11 1uliA1 THR 319 HB 0.22 -0.05 0.37 -0.04 4.32 4.82 1uliA1 THR 319 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.00 1uliA1 CYS 320 H 0.23 0.53 0.16 -0.55 8.50 8.87 1uliA1 CYS 320 HA 0.01 0.27 1.12 -0.75 4.58 5.22 1uliA1 CYS 320 HB2 0.30 -0.09 0.13 -0.04 2.97 3.27 1uliA1 CYS 320 HB3 0.39 0.09 0.24 -0.04 2.97 3.65 1uliA1 SER 321 H -0.12 0.67 0.37 -0.55 8.46 8.83 1uliA1 SER 321 HA 0.01 0.31 1.13 -0.75 4.49 5.19 1uliA1 SER 321 HB2 -0.33 -0.06 -0.04 -0.04 3.95 3.47 1uliA1 SER 321 HB3 0.07 0.02 0.04 -0.04 3.93 4.02 1uliA1 PHE 322 H -0.21 0.68 0.40 -0.55 8.34 8.66 1uliA1 PHE 322 HA 0.05 0.15 0.65 -0.75 4.62 4.72 1uliA1 PHE 322 HB2 0.02 -0.01 0.04 -0.04 3.15 3.16 1uliA1 PHE 322 HB3 -0.04 -0.02 0.09 -0.04 3.06 3.06 1uliA1 PHE 322 HD2 0.08 -0.01 -0.40 -0.04 7.28 6.91 1uliA1 PHE 322 HE2 0.15 0.01 -0.19 -0.04 7.38 7.31 1uliA1 PHE 322 HZ 0.13 -0.02 -0.18 -0.04 7.32 7.21 1uliA1 LEU 323 H 0.18 0.46 0.18 -0.55 8.37 8.64 1uliA1 LEU 323 HA 0.09 0.36 1.10 -0.75 4.35 5.15 1uliA1 LEU 323 HB2 -0.14 -0.21 0.29 -0.04 1.64 1.55 1uliA1 LEU 323 HB3 -0.14 0.09 0.19 -0.04 1.64 1.74 1uliA1 LEU 323 HG 0.14 -0.04 -0.17 -0.04 1.64 1.53 1uliA1 LEU 323 HD13 -0.88 -0.02 -0.03 -0.04 0.93 -0.04 1uliA1 LEU 323 HD23 -0.13 0.04 -0.02 -0.04 0.89 0.75 1uliA1 PRO 324 HA 0.15 -0.02 0.39 -0.51 4.44 4.44 1uliA1 PRO 324 HB2 0.33 0.03 -0.05 -0.04 2.28 2.55 1uliA1 PRO 324 HB3 0.40 0.05 -0.17 -0.04 2.02 2.26 1uliA1 PRO 324 HG2 0.34 0.13 -0.09 -0.04 2.03 2.38 1uliA1 PRO 324 HG3 0.51 -0.00 -0.08 -0.04 2.03 2.42 1uliA1 PRO 324 HD2 0.17 0.09 -0.18 -0.04 3.68 3.72 1uliA1 PRO 324 HD3 0.28 0.21 -0.33 -0.04 3.65 3.77 1uliA1 GLY 325 H -0.34 0.16 0.12 -0.55 8.43 7.82 1uliA1 GLY 325 HA2 -2.86 0.09 0.39 -0.51 4.01 1.11 1uliA1 GLY 325 HA3 -1.15 0.10 0.77 -0.51 4.01 3.23 1uliA1 ILE 326 H -0.24 0.32 -0.23 -0.55 8.25 7.55 1uliA1 ILE 326 HA -0.09 0.11 0.69 -0.75 4.18 4.14 1uliA1 ILE 326 HB -0.20 0.09 0.21 -0.04 1.89 1.95 1uliA1 ILE 326 HG12 -0.12 0.02 -0.02 -0.04 1.49 1.33 1uliA1 ILE 326 HG13 -0.19 -0.02 -0.05 -0.04 1.21 0.91 1uliA1 ILE 326 HG23 -0.11 -0.05 -0.06 -0.04 0.93 0.67 1uliA1 ILE 326 HD13 -0.27 0.00 -0.01 -0.04 0.88 0.56 1uliA1 ASN 327 H -0.06 0.66 0.18 -0.55 8.53 8.76 1uliA1 ASN 327 HA -0.01 -0.03 0.20 -0.75 4.76 4.17 1uliA1 ASN 327 HB2 -0.09 0.24 -0.17 -0.04 2.88 2.83 1uliA1 ASN 327 HB3 -0.14 0.14 0.35 -0.04 2.79 3.10 1uliA1 ASN 327 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.95 1uliA1 ASN 327 HD22 -0.41 0.22 0.06 -0.04 7.74 7.58 1uliA1 THR 328 H -0.02 0.01 -0.18 -0.55 8.28 7.55 1uliA1 THR 328 HA -0.03 0.27 0.95 -0.75 4.39 4.82 1uliA1 THR 328 HB 0.08 0.01 0.08 -0.04 4.32 4.45 1uliA1 THR 328 HG23 -0.00 -0.04 -0.03 -0.04 1.22 1.11 1uliA1 ILE 329 H -0.27 0.80 0.44 -0.55 8.25 8.67 1uliA1 ILE 329 HA -0.02 0.19 0.89 -0.75 4.18 4.48 1uliA1 ILE 329 HB -0.16 -0.03 -0.10 -0.04 1.89 1.56 1uliA1 ILE 329 HG12 -0.32 -0.03 -0.20 -0.04 1.49 0.90 1uliA1 ILE 329 HG13 -0.01 0.14 0.09 -0.04 1.21 1.39 1uliA1 ILE 329 HG23 -1.01 -0.01 -0.12 -0.04 0.93 -0.24 1uliA1 ILE 329 HD13 -0.22 -0.03 -0.13 -0.04 0.88 0.46 1uliA1 ARG 330 H -0.21 0.70 0.41 -0.55 8.46 8.80 1uliA1 ARG 330 HA -0.21 0.22 0.87 -0.75 4.34 4.47 1uliA1 ARG 330 HB2 -0.53 0.04 -0.10 -0.04 1.90 1.26 1uliA1 ARG 330 HB3 -0.25 -0.02 -0.20 -0.04 1.80 1.28 1uliA1 ARG 330 HG2 -1.31 -0.03 -0.17 -0.04 1.67 0.12 1uliA1 ARG 330 HG3 -1.40 -0.05 -0.23 -0.04 1.67 -0.05 1uliA1 ARG 330 HD2 -0.28 0.12 -0.24 -0.04 3.22 2.78 1uliA1 ARG 330 HD3 -0.65 -0.05 -0.26 -0.04 3.22 2.23 1uliA1 ALA 331 H -0.22 0.46 0.35 -0.55 8.40 8.45 1uliA1 ALA 331 HA -0.40 0.35 1.06 -0.75 4.34 4.60 1uliA1 ALA 331 HB3 -0.34 -0.00 0.14 -0.04 1.41 1.16 1uliA1 TRP 332 H -0.33 0.48 0.29 -0.55 7.97 7.87 1uliA1 TRP 332 HA -0.22 0.22 0.98 -0.75 4.62 4.84 1uliA1 TRP 332 HB2 -0.02 -0.04 0.10 -0.04 3.23 3.23 1uliA1 TRP 332 HB3 -0.05 -0.02 0.05 -0.04 3.23 3.17 1uliA1 TRP 332 HD1 0.01 -0.06 0.05 -0.04 7.22 7.18 1uliA1 TRP 332 HE1 -0.12 0.03 -0.29 -0.04 10.20 9.78 1uliA1 TRP 332 HE3 -0.11 0.07 -0.09 -0.04 7.59 7.42 1uliA1 TRP 332 HZ2 -1.32 0.03 -0.19 -0.04 7.44 5.92 1uliA1 TRP 332 HZ3 0.13 -0.02 -0.15 -0.04 7.13 7.05 1uliA1 TRP 332 HH2 0.03 -0.02 -0.16 -0.04 7.19 7.00 1uliA1 HIS 333 H -0.05 0.66 0.32 -0.55 8.41 8.80 1uliA1 HIS 333 HA -0.25 0.17 0.94 -0.75 4.63 4.74 1uliA1 HIS 333 HB2 -0.31 -0.12 0.15 -0.04 3.26 2.94 1uliA1 HIS 333 HB3 -0.40 0.17 -0.01 -0.04 3.20 2.92 1uliA1 HIS 333 HD2 -1.96 -0.05 -0.11 -0.04 6.97 4.80 1uliA1 HIS 333 HE1 -0.34 0.22 0.10 -0.04 7.75 7.69 1uliA1 PRO 334 HA 0.06 0.17 0.62 -0.51 4.44 4.78 1uliA1 PRO 334 HB2 0.18 -0.03 -0.03 -0.04 2.28 2.37 1uliA1 PRO 334 HB3 -0.22 -0.02 0.08 -0.04 2.02 1.81 1uliA1 PRO 334 HG2 -0.46 -0.04 -0.04 -0.04 2.03 1.45 1uliA1 PRO 334 HG3 -1.67 0.01 0.06 -0.04 2.03 0.38 1uliA1 PRO 334 HD2 -0.40 0.18 0.25 -0.04 3.68 3.67 1uliA1 PRO 334 HD3 -0.65 0.19 0.19 -0.04 3.65 3.35 1uliA1 ARG 335 H 0.02 0.61 0.19 -0.55 8.46 8.72 1uliA1 ARG 335 HA -0.03 0.09 0.66 -0.75 4.34 4.30 1uliA1 ARG 335 HB2 -0.01 -0.01 -0.25 -0.04 1.90 1.59 1uliA1 ARG 335 HB3 -0.03 -0.05 0.02 -0.04 1.80 1.71 1uliA1 ARG 335 HG2 -0.06 0.08 -0.78 -0.04 1.67 0.87 1uliA1 ARG 335 HG3 -0.02 -0.05 -0.32 -0.04 1.67 1.24 1uliA1 ARG 335 HD2 -0.07 -0.06 -0.09 -0.04 3.22 2.96 1uliA1 ARG 335 HD3 -0.12 0.08 -0.01 -0.04 3.22 3.13 1uliA1 GLY 336 H -0.19 0.09 -0.07 -0.55 8.43 7.72 1uliA1 GLY 336 HA2 -1.42 0.03 0.33 -0.51 4.01 2.44 1uliA1 GLY 336 HA3 -0.36 0.14 0.73 -0.51 4.01 4.01 1uliA1 PRO 337 HA 0.05 0.02 0.38 -0.51 4.44 4.38 1uliA1 PRO 337 HB2 0.03 0.16 -0.16 -0.04 2.28 2.27 1uliA1 PRO 337 HB3 0.08 0.00 -0.22 -0.04 2.02 1.84 1uliA1 PRO 337 HG2 -0.04 0.07 0.00 -0.04 2.03 2.02 1uliA1 PRO 337 HG3 0.00 0.03 -0.18 -0.04 2.03 1.84 1uliA1 PRO 337 HD2 -0.26 0.11 0.19 -0.04 3.68 3.69 1uliA1 PRO 337 HD3 -0.51 0.07 0.13 -0.04 3.65 3.30 1uliA1 ASN 338 H -0.08 0.06 -0.41 -0.55 8.53 7.54 1uliA1 ASN 338 HA 0.04 0.17 0.49 -0.75 4.76 4.70 1uliA1 ASN 338 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 1uliA1 ASN 338 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 1uliA1 ASN 338 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1uliA1 ASN 338 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.65 1uliA1 GLU 339 H -0.00 0.33 -0.40 -0.55 8.60 7.97 1uliA1 GLU 339 HA 0.05 0.00 0.90 -0.75 4.29 4.49 1uliA1 GLU 339 HB2 0.01 -0.03 -0.36 -0.04 2.09 1.67 1uliA1 GLU 339 HB3 -0.00 0.14 -0.03 -0.04 1.99 2.05 1uliA1 GLU 339 HG2 0.04 0.09 -0.08 -0.04 2.34 2.36 1uliA1 GLU 339 HG3 0.05 -0.06 -0.14 -0.04 2.34 2.16 1uliA1 ILE 340 H 0.06 0.71 0.43 -0.55 8.25 8.90 1uliA1 ILE 340 HA 0.05 0.19 0.56 -0.75 4.18 4.23 1uliA1 ILE 340 HB 0.13 0.05 0.07 -0.04 1.89 2.10 1uliA1 ILE 340 HG12 0.06 0.08 -0.02 -0.04 1.49 1.58 1uliA1 ILE 340 HG13 0.09 -0.11 -0.28 -0.04 1.21 0.87 1uliA1 ILE 340 HG23 0.11 0.03 -0.22 -0.04 0.93 0.81 1uliA1 ILE 340 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 1uliA1 GLU 341 H 0.06 0.56 0.32 -0.55 8.60 8.99 1uliA1 GLU 341 HA 0.06 0.27 0.93 -0.75 4.29 4.81 1uliA1 GLU 341 HB2 0.17 -0.02 0.09 -0.04 2.09 2.29 1uliA1 GLU 341 HB3 0.46 0.03 0.01 -0.04 1.99 2.45 1uliA1 GLU 341 HG2 0.14 0.00 -0.07 -0.04 2.34 2.38 1uliA1 GLU 341 HG3 0.06 -0.01 -0.21 -0.04 2.34 2.13 1uliA1 VAL 342 H -0.23 0.57 0.31 -0.55 8.24 8.33 1uliA1 VAL 342 HA -0.11 0.24 0.98 -0.75 4.13 4.49 1uliA1 VAL 342 HB -1.88 -0.09 0.09 -0.04 2.12 0.20 1uliA1 VAL 342 HG13 -0.47 0.01 -0.20 -0.04 0.97 0.26 1uliA1 VAL 342 HG23 -0.12 0.00 -0.15 -0.04 0.95 0.64 1uliA1 TRP 343 H -0.00 0.60 0.24 -0.55 7.97 8.26 1uliA1 TRP 343 HA 0.08 0.29 0.97 -0.75 4.62 5.20 1uliA1 TRP 343 HB2 -0.07 0.00 0.25 -0.04 3.23 3.37 1uliA1 TRP 343 HB3 0.10 0.02 0.04 -0.04 3.23 3.35 1uliA1 TRP 343 HD1 0.05 -0.13 -0.78 -0.04 7.22 6.32 1uliA1 TRP 343 HE1 0.12 -0.03 -0.12 -0.04 10.20 10.13 1uliA1 TRP 343 HE3 0.16 0.02 -0.01 -0.04 7.59 7.72 1uliA1 TRP 343 HZ2 0.22 -0.01 -0.11 -0.04 7.44 7.49 1uliA1 TRP 343 HZ3 0.08 0.34 -0.03 -0.04 7.13 7.49 1uliA1 TRP 343 HH2 0.14 -0.01 -0.20 -0.04 7.19 7.08 1uliA1 ALA 344 H 0.28 0.66 0.32 -0.55 8.40 9.11 1uliA1 ALA 344 HA 0.04 0.28 1.18 -0.75 4.34 5.09 1uliA1 ALA 344 HB3 0.24 -0.03 0.00 -0.04 1.41 1.59 1uliA1 PHE 345 H -0.24 0.71 0.48 -0.55 8.34 8.74 1uliA1 PHE 345 HA 0.06 0.11 0.57 -0.75 4.62 4.61 1uliA1 PHE 345 HB2 0.01 0.13 0.25 -0.04 3.15 3.50 1uliA1 PHE 345 HB3 0.04 0.02 0.10 -0.04 3.06 3.18 1uliA1 PHE 345 HD2 0.02 0.08 -0.25 -0.04 7.28 7.08 1uliA1 PHE 345 HE2 0.02 -0.03 -0.22 -0.04 7.38 7.11 1uliA1 PHE 345 HZ 0.02 -0.04 -0.30 -0.04 7.32 6.96 1uliA1 THR 346 H 0.24 0.31 0.25 -0.55 8.28 8.53 1uliA1 THR 346 HA -0.04 0.32 1.14 -0.75 4.39 5.06 1uliA1 THR 346 HB 0.07 -0.05 0.13 -0.04 4.32 4.43 1uliA1 THR 346 HG23 0.04 0.03 -0.18 -0.04 1.22 1.06 1uliA1 VAL 347 H -0.07 0.58 0.32 -0.55 8.24 8.52 1uliA1 VAL 347 HA -0.04 0.22 1.09 -0.75 4.13 4.65 1uliA1 VAL 347 HB -0.04 -0.00 -0.03 -0.04 2.12 2.01 1uliA1 VAL 347 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.74 1uliA1 VAL 347 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.81 1uliA1 VAL 348 H -0.11 0.59 0.29 -0.55 8.24 8.47 1uliA1 VAL 348 HA -0.32 0.17 0.73 -0.75 4.13 3.96 1uliA1 VAL 348 HB -0.15 -0.01 0.03 -0.04 2.12 1.95 1uliA1 VAL 348 HG13 -0.21 0.00 -0.15 -0.04 0.97 0.57 1uliA1 VAL 348 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 1uliA1 ASP 349 H -0.05 0.15 0.09 -0.55 8.40 8.04 1uliA1 ASP 349 HA 0.02 0.18 0.58 -0.75 4.63 4.66 1uliA1 ASP 349 HB2 0.15 -0.06 0.07 -0.04 2.71 2.83 1uliA1 ASP 349 HB3 0.09 -0.06 -0.03 -0.04 2.70 2.66 1uliA1 ALA 350 H 0.01 0.77 0.23 -0.55 8.40 8.87 1uliA1 ALA 350 HA -0.01 0.07 0.21 -0.75 4.34 3.85 1uliA1 ALA 350 HB3 0.00 0.00 -0.13 -0.04 1.41 1.24 1uliA1 ASP 351 H 0.03 0.02 -0.31 -0.55 8.40 7.59 1uliA1 ASP 351 HA 0.02 0.20 0.61 -0.75 4.63 4.71 1uliA1 ASP 351 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 1uliA1 ASP 351 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 1uliA1 ALA 352 H 0.04 0.36 -0.49 -0.55 8.40 7.76 1uliA1 ALA 352 HA 0.13 0.04 0.57 -0.75 4.34 4.32 1uliA1 ALA 352 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 1uliA1 PRO 353 HA 0.02 0.12 0.51 -0.51 4.44 4.58 1uliA1 PRO 353 HB2 0.01 -0.19 0.06 -0.04 2.28 2.12 1uliA1 PRO 353 HB3 0.02 0.04 0.15 -0.04 2.02 2.20 1uliA1 PRO 353 HG2 0.08 0.05 0.12 -0.04 2.03 2.23 1uliA1 PRO 353 HG3 0.06 0.10 0.13 -0.04 2.03 2.28 1uliA1 PRO 353 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 1uliA1 PRO 353 HD3 0.14 0.23 0.26 -0.04 3.65 4.23 1uliA1 GLU 354 H 0.01 0.17 0.18 -0.55 8.60 8.42 1uliA1 GLU 354 HA -0.00 0.18 0.36 -0.75 4.29 4.07 1uliA1 GLU 354 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1uliA1 GLU 354 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 1uliA1 GLU 354 HG2 0.00 0.00 0.10 -0.04 2.34 2.40 1uliA1 GLU 354 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1uliA1 GLU 355 H -0.00 0.07 -0.15 -0.55 8.60 7.97 1uliA1 GLU 355 HA -0.00 0.12 0.53 -0.75 4.29 4.18 1uliA1 GLU 355 HB2 -0.00 0.05 0.08 -0.04 2.09 2.18 1uliA1 GLU 355 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 1uliA1 GLU 355 HG2 -0.00 -0.00 -0.21 -0.04 2.34 2.09 1uliA1 GLU 355 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.10 1uliA1 MET 356 H -0.03 0.15 -0.34 -0.55 8.47 7.70 1uliA1 MET 356 HA -0.06 0.07 0.54 -0.75 4.52 4.32 1uliA1 MET 356 HB2 -0.14 -0.06 0.08 -0.04 2.15 1.99 1uliA1 MET 356 HB3 -0.16 0.14 0.05 -0.04 2.03 2.02 1uliA1 MET 356 HG2 -1.17 0.01 0.02 -0.04 2.63 1.44 1uliA1 MET 356 HG3 -0.17 0.03 -0.12 -0.04 2.56 2.26 1uliA1 MET 356 HE3 -0.02 0.02 -0.08 -0.04 2.10 1.98 1uliA1 LYS 357 H -0.01 0.43 -0.14 -0.55 8.42 8.14 1uliA1 LYS 357 HA 0.05 0.07 0.37 -0.75 4.32 4.05 1uliA1 LYS 357 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 1uliA1 LYS 357 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.73 1uliA1 LYS 357 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.30 1uliA1 LYS 357 HG3 -0.02 0.16 -0.16 -0.04 1.46 1.40 1uliA1 LYS 357 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.50 1uliA1 LYS 357 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.51 1uliA1 LYS 357 HE2 -0.02 0.09 -0.07 -0.04 2.99 2.95 1uliA1 LYS 357 HE3 -0.00 0.26 -0.11 -0.04 2.99 3.10 1uliA1 GLU 358 H 0.01 0.45 -0.21 -0.55 8.60 8.30 1uliA1 GLU 358 HA 0.01 0.04 0.43 -0.75 4.29 4.03 1uliA1 GLU 358 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1uliA1 GLU 358 HB3 -0.00 0.06 0.18 -0.04 1.99 2.19 1uliA1 GLU 358 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1uliA1 GLU 358 HG3 -0.00 0.01 -0.23 -0.04 2.34 2.08 1uliA1 GLU 359 H -0.01 0.40 -0.26 -0.55 8.60 8.18 1uliA1 GLU 359 HA -0.03 -0.01 0.41 -0.75 4.29 3.90 1uliA1 GLU 359 HB2 -0.05 0.05 0.16 -0.04 2.09 2.22 1uliA1 GLU 359 HB3 -0.09 0.08 0.18 -0.04 1.99 2.12 1uliA1 GLU 359 HG2 -0.11 -0.13 0.01 -0.04 2.34 2.07 1uliA1 GLU 359 HG3 -0.15 0.08 -0.03 -0.04 2.34 2.20 1uliA1 TYR 360 H 0.09 0.54 -0.17 -0.55 8.29 8.20 1uliA1 TYR 360 HA -0.04 0.05 0.50 -0.75 4.56 4.32 1uliA1 TYR 360 HB2 -0.05 0.08 0.18 -0.04 3.06 3.23 1uliA1 TYR 360 HB3 -0.03 0.01 -0.05 -0.04 2.98 2.87 1uliA1 TYR 360 HD2 -0.09 0.06 0.04 -0.04 7.15 7.12 1uliA1 TYR 360 HE2 -0.11 0.05 -0.07 -0.04 6.85 6.68 1uliA1 ARG 361 H 0.09 0.45 -0.21 -0.55 8.46 8.23 1uliA1 ARG 361 HA 0.07 0.02 0.40 -0.75 4.34 4.07 1uliA1 ARG 361 HB2 0.04 0.08 0.15 -0.04 1.90 2.13 1uliA1 ARG 361 HB3 0.02 0.09 0.21 -0.04 1.80 2.08 1uliA1 ARG 361 HG2 0.02 -0.04 -0.12 -0.04 1.67 1.49 1uliA1 ARG 361 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 1uliA1 ARG 361 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1uliA1 ARG 361 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1uliA1 GLN 362 H 0.01 0.55 -0.03 -0.55 8.47 8.46 1uliA1 GLN 362 HA 0.01 0.01 0.37 -0.75 4.36 3.99 1uliA1 GLN 362 HB2 -0.01 0.09 0.15 -0.04 2.15 2.34 1uliA1 GLN 362 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 1uliA1 GLN 362 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 1uliA1 GLN 362 HG3 -0.00 0.04 0.04 -0.04 2.39 2.43 1uliA1 GLN 362 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1uliA1 GLN 362 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 1uliA1 GLN 363 H -0.02 0.57 -0.08 -0.55 8.47 8.40 1uliA1 GLN 363 HA -0.01 0.04 0.46 -0.75 4.36 4.10 1uliA1 GLN 363 HB2 -0.10 0.08 0.20 -0.04 2.15 2.29 1uliA1 GLN 363 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 1uliA1 GLN 363 HG2 -0.06 -0.01 0.13 -0.04 2.40 2.41 1uliA1 GLN 363 HG3 -0.11 0.14 0.09 -0.04 2.39 2.48 1uliA1 GLN 363 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 1uliA1 GLN 363 HE22 -0.03 -0.08 -0.01 -0.04 7.69 7.52 1uliA1 THR 364 H 0.05 0.58 -0.13 -0.55 8.28 8.24 1uliA1 THR 364 HA 0.11 -0.01 0.49 -0.75 4.39 4.22 1uliA1 THR 364 HB 0.11 -0.09 -0.04 -0.04 4.32 4.26 1uliA1 THR 364 HG23 0.13 -0.01 0.02 -0.04 1.22 1.32 1uliA1 LEU 365 H 0.04 0.52 -0.16 -0.55 8.37 8.22 1uliA1 LEU 365 HA 0.02 -0.02 0.25 -0.75 4.35 3.85 1uliA1 LEU 365 HB2 -0.01 -0.11 0.03 -0.04 1.64 1.51 1uliA1 LEU 365 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 1uliA1 LEU 365 HG 0.01 0.23 0.15 -0.04 1.64 1.99 1uliA1 LEU 365 HD13 -0.02 -0.03 -0.21 -0.04 0.93 0.64 1uliA1 LEU 365 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1uliA1 ARG 366 H 0.01 0.41 -0.40 -0.55 8.46 7.92 1uliA1 ARG 366 HA -0.02 0.00 0.38 -0.75 4.34 3.95 1uliA1 ARG 366 HB2 -0.00 0.12 0.15 -0.04 1.90 2.12 1uliA1 ARG 366 HB3 0.01 0.19 0.12 -0.04 1.80 2.07 1uliA1 ARG 366 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1uliA1 ARG 366 HG3 -0.01 -0.07 0.09 -0.04 1.67 1.64 1uliA1 ARG 366 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1uliA1 ARG 366 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.11 1uliA1 THR 367 H 0.03 0.36 -0.48 -0.55 8.28 7.64 1uliA1 THR 367 HA 0.00 -0.12 1.05 -0.75 4.39 4.56 1uliA1 THR 367 HB -0.31 -0.14 -0.01 -0.04 4.32 3.81 1uliA1 THR 367 HG23 0.05 0.08 -0.02 -0.04 1.22 1.28 1uliA1 PHE 368 H 0.17 0.67 0.16 -0.55 8.34 8.79 1uliA1 PHE 368 HA 0.14 0.01 0.88 -0.75 4.62 4.89 1uliA1 PHE 368 HB2 0.07 0.07 0.17 -0.04 3.15 3.41 1uliA1 PHE 368 HB3 0.19 -0.01 0.10 -0.04 3.06 3.30 1uliA1 PHE 368 HD2 0.09 0.04 -0.07 -0.04 7.28 7.30 1uliA1 PHE 368 HE2 -0.26 0.02 -0.09 -0.04 7.38 7.00 1uliA1 PHE 368 HZ -0.31 0.01 -0.09 -0.04 7.32 6.89 1uliA1 SER 369 H -0.02 0.30 -0.06 -0.55 8.46 8.13 1uliA1 SER 369 HA -0.16 0.14 0.50 -0.75 4.49 4.21 1uliA1 SER 369 HB2 -0.19 -0.07 0.06 -0.04 3.95 3.72 1uliA1 SER 369 HB3 -0.01 0.16 -0.27 -0.04 3.93 3.76 1uliA1 ALA 370 H -1.15 0.19 0.05 -0.55 8.40 6.94 1uliA1 ALA 370 HA -1.09 0.08 0.19 -0.75 4.34 2.77 1uliA1 ALA 370 HB3 -1.04 0.01 0.04 -0.04 1.41 0.38 1uliA1 GLY 371 H -0.30 0.04 -0.25 -0.55 8.43 7.38 1uliA1 GLY 371 HA2 -0.14 0.17 0.71 -0.51 4.01 4.23 1uliA1 GLY 371 HA3 -0.14 -0.02 0.25 -0.51 4.01 3.60 1uliA1 GLY 372 H -0.17 0.23 -0.50 -0.55 8.43 7.45 1uliA1 GLY 372 HA2 -0.06 0.26 0.20 -0.51 4.01 3.90 1uliA1 GLY 372 HA3 -0.08 -0.13 -0.13 -0.51 4.01 3.15 1uliA1 VAL 373 H -0.03 0.75 0.50 -0.55 8.24 8.92 1uliA1 VAL 373 HA -0.09 0.06 0.21 -0.75 4.13 3.55 1uliA1 VAL 373 HB -0.12 -0.07 0.17 -0.04 2.12 2.07 1uliA1 VAL 373 HG13 -0.04 0.04 0.13 -0.04 0.97 1.06 1uliA1 VAL 373 HG23 0.05 0.04 0.07 -0.04 0.95 1.08 1uliA1 PHE 374 H -0.02 0.25 -0.05 -0.55 8.34 7.97 1uliA1 PHE 374 HA -0.16 0.09 0.90 -0.75 4.62 4.69 1uliA1 PHE 374 HB2 -1.18 0.13 0.06 -0.04 3.15 2.11 1uliA1 PHE 374 HB3 -1.09 -0.06 -0.04 -0.04 3.06 1.83 1uliA1 PHE 374 HD2 -0.76 -0.05 -0.04 -0.04 7.28 6.39 1uliA1 PHE 374 HE2 -0.10 0.14 -0.12 -0.04 7.38 7.26 1uliA1 PHE 374 HZ -0.04 0.04 -0.29 -0.04 7.32 6.99 1uliA1 GLU 375 H -0.19 0.54 0.16 -0.55 8.60 8.57 1uliA1 GLU 375 HA 0.12 -0.08 0.14 -0.75 4.29 3.71 1uliA1 GLU 375 HB2 0.12 -0.02 0.14 -0.04 2.09 2.29 1uliA1 GLU 375 HB3 0.07 0.25 0.01 -0.04 1.99 2.28 1uliA1 GLU 375 HG2 0.51 0.03 -0.22 -0.04 2.34 2.62 1uliA1 GLU 375 HG3 0.34 -0.10 -0.01 -0.04 2.34 2.53 1uliA1 GLN 376 H -0.06 0.58 -0.24 -0.55 8.47 8.20 1uliA1 GLN 376 HA -0.05 0.14 0.51 -0.75 4.36 4.21 1uliA1 GLN 376 HB2 -0.08 0.06 -0.09 -0.04 2.15 2.00 1uliA1 GLN 376 HB3 -0.07 -0.09 -0.23 -0.04 2.02 1.60 1uliA1 GLN 376 HG2 -0.07 -0.07 0.02 -0.04 2.40 2.24 1uliA1 GLN 376 HG3 -0.09 0.09 -0.23 -0.04 2.39 2.11 1uliA1 GLN 376 HE21 -0.07 -0.10 -0.11 -0.04 6.97 6.66 1uliA1 GLN 376 HE22 -0.08 0.42 -0.40 -0.04 7.69 7.60 1uliA1 ASP 377 H -0.04 0.49 -0.22 -0.55 8.40 8.08 1uliA1 ASP 377 HA -0.10 0.06 0.61 -0.75 4.63 4.43 1uliA1 ASP 377 HB2 -0.08 0.17 0.14 -0.04 2.71 2.90 1uliA1 ASP 377 HB3 -0.17 -0.03 0.08 -0.04 2.70 2.54 1uliA1 ASP 378 H -0.05 0.24 -0.10 -0.55 8.40 7.95 1uliA1 ASP 378 HA -0.49 0.01 0.45 -0.75 4.63 3.84 1uliA1 ASP 378 HB2 -0.29 0.11 0.05 -0.04 2.71 2.54 1uliA1 ASP 378 HB3 -1.11 -0.03 -0.05 -0.04 2.70 1.47 1uliA1 GLY 379 H -0.17 0.56 -0.28 -0.55 8.43 7.99 1uliA1 GLY 379 HA2 -0.09 -0.04 0.24 -0.51 4.01 3.62 1uliA1 GLY 379 HA3 0.06 0.14 0.21 -0.51 4.01 3.91 1uliA1 GLU 380 H -0.12 0.29 -0.33 -0.55 8.60 7.89 1uliA1 GLU 380 HA -0.02 0.05 0.54 -0.75 4.29 4.11 1uliA1 GLU 380 HB2 -0.05 0.06 0.13 -0.04 2.09 2.18 1uliA1 GLU 380 HB3 -0.10 0.09 0.20 -0.04 1.99 2.15 1uliA1 GLU 380 HG2 -0.07 -0.01 -0.00 -0.04 2.34 2.22 1uliA1 GLU 380 HG3 -0.07 -0.03 -0.22 -0.04 2.34 1.98 1uliA1 ASN 381 H -0.22 0.50 -0.13 -0.55 8.53 8.14 1uliA1 ASN 381 HA -0.11 0.02 0.36 -0.75 4.76 4.27 1uliA1 ASN 381 HB2 -0.33 0.13 0.19 -0.04 2.88 2.83 1uliA1 ASN 381 HB3 -0.13 -0.07 -0.02 -0.04 2.79 2.53 1uliA1 ASN 381 HD21 -0.17 -0.04 -0.01 -0.04 7.03 6.77 1uliA1 ASN 381 HD22 -0.20 -0.04 0.00 -0.04 7.74 7.47 1uliA1 TRP 382 H -0.21 0.54 -0.08 -0.55 7.97 7.68 1uliA1 TRP 382 HA -0.38 -0.03 0.27 -0.75 4.62 3.72 1uliA1 TRP 382 HB2 -0.06 0.10 -0.02 -0.04 3.23 3.21 1uliA1 TRP 382 HB3 -0.14 -0.05 -0.09 -0.04 3.23 2.91 1uliA1 TRP 382 HD1 -0.29 -0.06 -0.09 -0.04 7.22 6.73 1uliA1 TRP 382 HE1 -0.14 -0.01 -0.10 -0.04 10.20 9.91 1uliA1 TRP 382 HE3 0.00 0.02 -0.19 -0.04 7.59 7.39 1uliA1 TRP 382 HZ2 0.08 0.01 -0.10 -0.04 7.44 7.39 1uliA1 TRP 382 HZ3 0.05 0.02 -0.18 -0.04 7.13 6.98 1uliA1 TRP 382 HH2 0.13 0.03 -0.13 -0.04 7.19 7.18 1uliA1 VAL 383 H 0.09 0.40 -0.39 -0.55 8.24 7.79 1uliA1 VAL 383 HA 0.07 0.22 0.31 -0.75 4.13 3.97 1uliA1 VAL 383 HB 0.04 0.12 0.15 -0.04 2.12 2.38 1uliA1 VAL 383 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 1uliA1 VAL 383 HG23 0.12 0.02 0.03 -0.04 0.95 1.07 1uliA1 GLU 384 H -0.02 0.42 -0.19 -0.55 8.60 8.26 1uliA1 GLU 384 HA -0.02 0.02 0.55 -0.75 4.29 4.08 1uliA1 GLU 384 HB2 -0.06 0.16 0.21 -0.04 2.09 2.36 1uliA1 GLU 384 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.87 1uliA1 GLU 384 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1uliA1 GLU 384 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.28 1uliA1 ILE 385 H -0.12 0.52 -0.04 -0.55 8.25 8.07 1uliA1 ILE 385 HA -0.13 -0.01 0.46 -0.75 4.18 3.75 1uliA1 ILE 385 HB -0.52 0.14 0.15 -0.04 1.89 1.63 1uliA1 ILE 385 HG12 -0.31 -0.04 0.02 -0.04 1.49 1.11 1uliA1 ILE 385 HG13 -0.21 0.11 0.05 -0.04 1.21 1.11 1uliA1 ILE 385 HG23 -0.54 -0.02 -0.13 -0.04 0.93 0.20 1uliA1 ILE 385 HD13 -0.45 -0.03 -0.09 -0.04 0.88 0.27 1uliA1 GLN 386 H -0.10 0.51 -0.13 -0.55 8.47 8.21 1uliA1 GLN 386 HA 0.04 -0.02 0.34 -0.75 4.36 3.97 1uliA1 GLN 386 HB2 0.01 -0.04 0.25 -0.04 2.15 2.33 1uliA1 GLN 386 HB3 0.02 0.23 0.21 -0.04 2.02 2.44 1uliA1 GLN 386 HG2 0.05 0.14 -0.12 -0.04 2.40 2.43 1uliA1 GLN 386 HG3 0.05 -0.05 -0.04 -0.04 2.39 2.30 1uliA1 GLN 386 HE21 0.12 0.45 0.06 -0.04 6.97 7.57 1uliA1 GLN 386 HE22 0.07 -0.11 -0.09 -0.04 7.69 7.52 1uliA1 GLN 387 H -0.00 0.43 -0.14 -0.55 8.47 8.22 1uliA1 GLN 387 HA 0.02 0.03 0.42 -0.75 4.36 4.07 1uliA1 GLN 387 HB2 0.00 0.14 0.22 -0.04 2.15 2.48 1uliA1 GLN 387 HB3 0.01 -0.06 -0.03 -0.04 2.02 1.89 1uliA1 GLN 387 HG2 0.02 0.09 0.09 -0.04 2.40 2.56 1uliA1 GLN 387 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 1uliA1 GLN 387 HE21 0.02 -0.05 0.03 -0.04 6.97 6.93 1uliA1 GLN 387 HE22 0.02 0.05 0.03 -0.04 7.69 7.75 1uliA1 VAL 388 H -0.00 0.53 -0.13 -0.55 8.24 8.08 1uliA1 VAL 388 HA 0.02 -0.03 0.54 -0.75 4.13 3.90 1uliA1 VAL 388 HB 0.00 0.20 0.18 -0.04 2.12 2.47 1uliA1 VAL 388 HG13 0.03 -0.03 -0.04 -0.04 0.97 0.88 1uliA1 VAL 388 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 1uliA1 LEU 389 H 0.04 0.40 -0.35 -0.55 8.37 7.91 1uliA1 LEU 389 HA 0.05 0.00 0.31 -0.75 4.35 3.97 1uliA1 LEU 389 HB2 0.08 0.21 0.07 -0.04 1.64 1.96 1uliA1 LEU 389 HB3 0.08 -0.08 0.00 -0.04 1.64 1.60 1uliA1 LEU 389 HG 0.13 0.18 -0.00 -0.04 1.64 1.91 1uliA1 LEU 389 HD13 0.26 -0.03 -0.06 -0.04 0.93 1.06 1uliA1 LEU 389 HD23 0.14 -0.04 -0.12 -0.04 0.89 0.83 1uliA1 ARG 390 H 0.04 0.36 -0.45 -0.55 8.46 7.86 1uliA1 ARG 390 HA 0.04 0.02 0.59 -0.75 4.34 4.24 1uliA1 ARG 390 HB2 0.03 0.18 0.11 -0.04 1.90 2.18 1uliA1 ARG 390 HB3 0.03 -0.12 0.00 -0.04 1.80 1.68 1uliA1 ARG 390 HG2 0.03 0.08 0.08 -0.04 1.67 1.83 1uliA1 ARG 390 HG3 0.03 -0.04 0.08 -0.04 1.67 1.70 1uliA1 ARG 390 HD2 0.04 0.01 0.06 -0.04 3.22 3.28 1uliA1 ARG 390 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1uliA1 GLY 391 H 0.04 0.50 -0.20 -0.55 8.43 8.22 1uliA1 GLY 391 HA2 0.06 -0.02 0.39 -0.51 4.01 3.92 1uliA1 GLY 391 HA3 0.04 -0.01 0.32 -0.51 4.01 3.85 1uliA1 HIS 392 H 0.14 0.11 0.19 -0.55 8.41 8.31 1uliA1 HIS 392 HA 0.01 0.20 0.49 -0.75 4.63 4.57 1uliA1 HIS 392 HB2 0.01 0.06 0.14 -0.04 3.26 3.44 1uliA1 HIS 392 HB3 0.01 -0.09 0.16 -0.04 3.20 3.24 1uliA1 HIS 392 HD2 0.01 0.03 0.01 -0.04 6.97 6.98 1uliA1 HIS 392 HE1 0.00 0.01 -0.05 -0.04 7.75 7.66 1uliA1 LYS 393 H 0.10 0.08 0.03 -0.55 8.42 8.07 1uliA1 LYS 393 HA -0.10 0.12 0.49 -0.75 4.32 4.08 1uliA1 LYS 393 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 1uliA1 LYS 393 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 1uliA1 LYS 393 HG2 0.16 -0.07 0.05 -0.04 1.46 1.56 1uliA1 LYS 393 HG3 0.06 0.03 0.03 -0.04 1.46 1.54 1uliA1 LYS 393 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1uliA1 LYS 393 HD3 0.05 0.03 -0.00 -0.04 1.68 1.72 1uliA1 LYS 393 HE2 0.17 -0.02 -0.02 -0.04 2.99 3.08 1uliA1 LYS 393 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.01 1uliA1 ALA 394 H 0.01 -0.00 -0.45 -0.55 8.40 7.41 1uliA1 ALA 394 HA 0.02 0.04 0.30 -0.75 4.34 3.94 1uliA1 ALA 394 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1uliA1 ARG 395 H -0.08 0.29 -0.54 -0.55 8.46 7.58 1uliA1 ARG 395 HA -0.12 0.10 0.75 -0.75 4.34 4.32 1uliA1 ARG 395 HB2 -0.08 0.15 0.09 -0.04 1.90 2.02 1uliA1 ARG 395 HB3 -0.07 -0.15 0.09 -0.04 1.80 1.63 1uliA1 ARG 395 HG2 -0.02 -0.15 -0.12 -0.04 1.67 1.35 1uliA1 ARG 395 HG3 0.00 0.09 -0.10 -0.04 1.67 1.62 1uliA1 ARG 395 HD2 0.03 -0.19 -0.03 -0.04 3.22 2.98 1uliA1 ARG 395 HD3 0.04 0.02 -0.03 -0.04 3.22 3.20 1uliA1 SER 396 H -0.12 0.49 -0.30 -0.55 8.46 7.98 1uliA1 SER 396 HA -0.14 0.10 0.47 -0.75 4.49 4.17 1uliA1 SER 396 HB2 -0.14 -0.08 0.12 -0.04 3.95 3.81 1uliA1 SER 396 HB3 -0.34 0.10 0.06 -0.04 3.93 3.71 1uliA1 ARG 397 H -0.11 0.26 -0.14 -0.55 8.46 7.92 1uliA1 ARG 397 HA -0.06 0.14 0.73 -0.75 4.34 4.40 1uliA1 ARG 397 HB2 -0.03 -0.00 -0.01 -0.04 1.90 1.82 1uliA1 ARG 397 HB3 -0.02 0.04 0.05 -0.04 1.80 1.82 1uliA1 ARG 397 HG2 -0.03 0.20 -0.17 -0.04 1.67 1.62 1uliA1 ARG 397 HG3 -0.03 -0.04 -0.21 -0.04 1.67 1.35 1uliA1 ARG 397 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1uliA1 ARG 397 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1uliA1 PRO 398 HA -0.20 0.20 0.48 -0.51 4.44 4.41 1uliA1 PRO 398 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.22 1uliA1 PRO 398 HB3 -0.08 -0.01 -0.11 -0.04 2.02 1.78 1uliA1 PRO 398 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 1uliA1 PRO 398 HG3 -0.03 0.02 0.00 -0.04 2.03 1.98 1uliA1 PRO 398 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 1uliA1 PRO 398 HD3 -0.05 0.15 0.15 -0.04 3.65 3.85 1uliA1 PHE 399 H -0.15 0.62 0.38 -0.55 8.34 8.64 1uliA1 PHE 399 HA -0.02 0.12 0.78 -0.75 4.62 4.75 1uliA1 PHE 399 HB2 -0.05 -0.05 0.06 -0.04 3.15 3.08 1uliA1 PHE 399 HB3 -0.01 -0.01 -0.02 -0.04 3.06 2.98 1uliA1 PHE 399 HD2 0.06 -0.01 -0.02 -0.04 7.28 7.27 1uliA1 PHE 399 HE2 0.02 0.00 -0.01 -0.04 7.38 7.36 1uliA1 PHE 399 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 1uliA1 ASN 400 H 0.12 0.15 0.12 -0.55 8.53 8.37 1uliA1 ASN 400 HA 0.04 0.21 0.63 -0.75 4.76 4.88 1uliA1 ASN 400 HB2 0.04 0.06 0.10 -0.04 2.88 3.04 1uliA1 ASN 400 HB3 0.03 -0.03 0.20 -0.04 2.79 2.95 1uliA1 ASN 400 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 1uliA1 ASN 400 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 1uliA1 ALA 401 H 0.01 0.75 0.09 -0.55 8.40 8.70 1uliA1 ALA 401 HA 0.01 0.11 0.74 -0.75 4.34 4.45 1uliA1 ALA 401 HB3 -0.01 -0.01 -0.19 -0.04 1.41 1.15 1uliA1 GLU 402 H 0.00 0.10 -0.14 -0.55 8.60 8.01 1uliA1 GLU 402 HA -0.00 0.22 0.71 -0.75 4.29 4.46 1uliA1 GLU 402 HB2 -0.00 0.06 0.12 -0.04 2.09 2.23 1uliA1 GLU 402 HB3 -0.00 0.15 0.14 -0.04 1.99 2.23 1uliA1 GLU 402 HG2 -0.00 -0.07 -0.06 -0.04 2.34 2.17 1uliA1 GLU 402 HG3 -0.01 -0.08 -0.21 -0.04 2.34 2.00 1uliA1 MET 403 H -0.02 0.07 -0.21 -0.55 8.47 7.76 1uliA1 MET 403 HA -0.04 0.04 0.30 -0.75 4.52 4.06 1uliA1 MET 403 HB2 -0.10 0.05 0.01 -0.04 2.15 2.07 1uliA1 MET 403 HB3 -0.06 -0.08 -0.05 -0.04 2.03 1.80 1uliA1 MET 403 HG2 -0.09 0.05 -0.27 -0.04 2.63 2.27 1uliA1 MET 403 HG3 -0.19 0.04 -0.06 -0.04 2.56 2.31 1uliA1 MET 403 HE3 -0.71 0.03 -0.16 -0.04 2.10 1.22 1uliA1 GLY 404 H -0.01 0.16 0.22 -0.55 8.43 8.25 1uliA1 GLY 404 HA2 0.02 0.07 0.39 -0.51 4.01 3.97 1uliA1 GLY 404 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 1uliA1 LEU 405 H -0.00 0.49 -0.22 -0.55 8.37 8.09 1uliA1 LEU 405 HA -0.00 -0.01 0.31 -0.75 4.35 3.89 1uliA1 LEU 405 HB2 -0.00 0.08 0.15 -0.04 1.64 1.83 1uliA1 LEU 405 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.53 1uliA1 LEU 405 HG -0.00 -0.01 -0.04 -0.04 1.64 1.54 1uliA1 LEU 405 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1uliA1 LEU 405 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1uliA1 GLY 406 H -0.00 0.13 0.16 -0.55 8.43 8.17 1uliA1 GLY 406 HA2 0.00 -0.01 0.37 -0.51 4.01 3.87 1uliA1 GLY 406 HA3 0.00 0.08 0.39 -0.51 4.01 3.97 1uliA1 GLN 407 H 0.01 0.50 -0.54 -0.55 8.47 7.89 1uliA1 GLN 407 HA 0.01 0.13 0.76 -0.75 4.36 4.51 1uliA1 GLN 407 HB2 0.02 0.02 0.23 -0.04 2.15 2.38 1uliA1 GLN 407 HB3 0.01 -0.06 0.17 -0.04 2.02 2.11 1uliA1 GLN 407 HG2 0.00 0.01 -0.05 -0.04 2.40 2.32 1uliA1 GLN 407 HG3 0.00 0.20 -0.16 -0.04 2.39 2.40 1uliA1 GLN 407 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.93 1uliA1 GLN 407 HE22 -0.01 0.02 0.05 -0.04 7.69 7.70 1uliA1 THR 408 H 0.01 0.37 -0.14 -0.55 8.28 7.97 1uliA1 THR 408 HA 0.02 0.34 0.98 -0.75 4.39 4.97 1uliA1 THR 408 HB 0.01 -0.06 -0.11 -0.04 4.32 4.13 1uliA1 THR 408 HG23 -0.00 -0.02 -0.28 -0.04 1.22 0.88 1uliA1 ASP 409 H 0.03 0.49 0.22 -0.55 8.40 8.58 1uliA1 ASP 409 HA 0.03 0.10 0.81 -0.75 4.63 4.80 1uliA1 ASP 409 HB2 0.03 0.07 -0.14 -0.04 2.71 2.63 1uliA1 ASP 409 HB3 0.04 0.06 0.16 -0.04 2.70 2.93 1uliA1 SER 410 H 0.03 0.20 0.10 -0.55 8.46 8.24 1uliA1 SER 410 HA 0.05 0.42 1.08 -0.75 4.49 5.29 1uliA1 SER 410 HB2 0.04 0.03 0.17 -0.04 3.95 4.15 1uliA1 SER 410 HB3 0.03 -0.05 0.07 -0.04 3.93 3.94 1uliA1 ASP 411 H 0.04 0.04 -0.44 -0.55 8.40 7.50 1uliA1 ASP 411 HA 0.03 0.21 0.65 -0.75 4.63 4.77 1uliA1 ASP 411 HB2 0.03 -0.00 -0.15 -0.04 2.71 2.54 1uliA1 ASP 411 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 1uliA1 ASN 412 H 0.06 0.30 -0.07 -0.55 8.53 8.28 1uliA1 ASN 412 HA 0.07 0.09 0.61 -0.75 4.76 4.78 1uliA1 ASN 412 HB2 0.10 0.02 0.09 -0.04 2.88 3.05 1uliA1 ASN 412 HB3 0.13 0.34 0.15 -0.04 2.79 3.37 1uliA1 ASN 412 HD21 0.20 -0.02 -0.03 -0.04 7.03 7.14 1uliA1 ASN 412 HD22 0.11 0.03 -0.00 -0.04 7.74 7.84 1uliA1 PRO 413 HA 0.01 0.11 0.25 -0.51 4.44 4.30 1uliA1 PRO 413 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 1uliA1 PRO 413 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1uliA1 PRO 413 HG2 0.04 -0.00 0.09 -0.04 2.03 2.12 1uliA1 PRO 413 HG3 0.03 0.04 0.09 -0.04 2.03 2.16 1uliA1 PRO 413 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 1uliA1 PRO 413 HD3 0.05 0.24 0.29 -0.04 3.65 4.18 1uliA1 ASP 414 H 0.04 0.03 -0.19 -0.55 8.40 7.74 1uliA1 ASP 414 HA -0.12 0.20 0.60 -0.75 4.63 4.55 1uliA1 ASP 414 HB2 -0.09 -0.01 -0.05 -0.04 2.71 2.52 1uliA1 ASP 414 HB3 -0.37 0.02 0.02 -0.04 2.70 2.33 1uliA1 TYR 415 H 0.07 0.12 -0.30 -0.55 8.29 7.63 1uliA1 TYR 415 HA -0.40 0.23 0.85 -0.75 4.56 4.48 1uliA1 TYR 415 HB2 0.11 -0.10 -0.03 -0.04 3.06 3.00 1uliA1 TYR 415 HB3 0.21 0.09 -0.14 -0.04 2.98 3.10 1uliA1 TYR 415 HD2 0.31 -0.02 -0.13 -0.04 7.15 7.27 1uliA1 TYR 415 HE2 0.29 -0.01 -0.13 -0.04 6.85 6.96 1uliA1 PRO 416 HA -0.02 0.11 0.43 -0.51 4.44 4.44 1uliA1 PRO 416 HB2 -0.05 -0.06 0.01 -0.04 2.28 2.14 1uliA1 PRO 416 HB3 -0.17 0.04 0.07 -0.04 2.02 1.92 1uliA1 PRO 416 HG2 -0.49 0.03 0.03 -0.04 2.03 1.56 1uliA1 PRO 416 HG3 -0.69 0.03 0.07 -0.04 2.03 1.40 1uliA1 PRO 416 HD2 -1.33 0.07 0.15 -0.04 3.68 2.53 1uliA1 PRO 416 HD3 -1.32 0.23 0.11 -0.04 3.65 2.63 1uliA1 GLY 417 H 0.10 0.13 0.21 -0.55 8.43 8.31 1uliA1 GLY 417 HA2 0.20 -0.09 0.36 -0.51 4.01 3.97 1uliA1 GLY 417 HA3 0.46 0.16 0.63 -0.51 4.01 4.74 1uliA1 THR 418 H 0.06 0.60 0.26 -0.55 8.28 8.65 1uliA1 THR 418 HA 0.05 0.07 0.78 -0.75 4.39 4.53 1uliA1 THR 418 HB -0.05 0.05 0.15 -0.04 4.32 4.43 1uliA1 THR 418 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 1uliA1 ILE 419 H 0.05 0.43 0.16 -0.55 8.25 8.34 1uliA1 ILE 419 HA 0.03 0.33 0.75 -0.75 4.18 4.54 1uliA1 ILE 419 HB 0.07 0.02 0.21 -0.04 1.89 2.15 1uliA1 ILE 419 HG12 0.13 0.09 -0.29 -0.04 1.49 1.38 1uliA1 ILE 419 HG13 0.17 -0.03 -0.09 -0.04 1.21 1.22 1uliA1 ILE 419 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1uliA1 ILE 419 HD13 0.22 0.04 -0.39 -0.04 0.88 0.71 1uliA1 SER 420 H -0.04 0.64 0.43 -0.55 8.46 8.94 1uliA1 SER 420 HA 0.02 0.23 0.97 -0.75 4.49 4.96 1uliA1 SER 420 HB2 -0.03 0.02 0.02 -0.04 3.95 3.91 1uliA1 SER 420 HB3 0.02 0.01 0.19 -0.04 3.93 4.10 1uliA1 TYR 421 H 0.13 0.18 0.19 -0.55 8.29 8.25 1uliA1 TYR 421 HA -0.09 0.21 0.75 -0.75 4.56 4.68 1uliA1 TYR 421 HB2 -0.02 0.03 0.19 -0.04 3.06 3.22 1uliA1 TYR 421 HB3 -0.02 0.06 0.09 -0.04 2.98 3.07 1uliA1 TYR 421 HD2 0.01 0.13 0.15 -0.04 7.15 7.39 1uliA1 TYR 421 HE2 0.15 0.05 0.14 -0.04 6.85 7.15 1uliA1 VAL 422 H -0.71 0.34 -0.12 -0.55 8.24 7.20 1uliA1 VAL 422 HA -0.38 0.09 -0.13 -0.75 4.13 2.95 1uliA1 VAL 422 HB -0.53 -0.06 -0.34 -0.04 2.12 1.15 1uliA1 VAL 422 HG13 -1.14 0.02 -0.27 -0.04 0.97 -0.45 1uliA1 VAL 422 HG23 -0.58 -0.02 -0.21 -0.04 0.95 0.10 1uliA1 TYR 423 H -1.02 0.11 -0.35 -0.55 8.29 6.47 1uliA1 TYR 423 HA -0.10 0.03 0.78 -0.75 4.56 4.51 1uliA1 TYR 423 HB2 0.05 0.01 0.11 -0.04 3.06 3.19 1uliA1 TYR 423 HB3 -0.07 -0.03 -0.00 -0.04 2.98 2.84 1uliA1 TYR 423 HD2 0.16 -0.04 -0.09 -0.04 7.15 7.13 1uliA1 TYR 423 HE2 0.16 0.05 -0.26 -0.04 6.85 6.76 1uliA1 SER 424 H 0.02 0.44 0.12 -0.55 8.46 8.49 1uliA1 SER 424 HA -0.01 0.03 0.27 -0.75 4.49 4.02 1uliA1 SER 424 HB2 0.03 0.16 -0.13 -0.04 3.95 3.97 1uliA1 SER 424 HB3 -0.02 0.09 -0.15 -0.04 3.93 3.82 1uliA1 GLU 425 H -0.01 0.55 0.00 -0.55 8.60 8.60 1uliA1 GLU 425 HA 0.02 0.19 0.77 -0.75 4.29 4.51 1uliA1 GLU 425 HB2 -0.00 0.09 -0.04 -0.04 2.09 2.10 1uliA1 GLU 425 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06 1uliA1 GLU 425 HG2 0.04 0.06 -0.07 -0.04 2.34 2.33 1uliA1 GLU 425 HG3 -0.03 -0.06 -0.45 -0.04 2.34 1.76 1uliA1 GLU 426 H -0.01 0.15 -0.13 -0.55 8.60 8.06 1uliA1 GLU 426 HA -0.02 0.12 0.37 -0.75 4.29 4.00 1uliA1 GLU 426 HB2 -0.02 0.07 -0.00 -0.04 2.09 2.10 1uliA1 GLU 426 HB3 -0.04 0.02 -0.04 -0.04 1.99 1.89 1uliA1 GLU 426 HG2 -0.03 0.04 -0.18 -0.04 2.34 2.12 1uliA1 GLU 426 HG3 -0.06 0.01 -0.26 -0.04 2.34 1.99 1uliA1 ALA 427 H -0.04 0.17 -0.23 -0.55 8.40 7.75 1uliA1 ALA 427 HA -0.12 0.08 0.40 -0.75 4.34 3.95 1uliA1 ALA 427 HB3 -0.05 0.05 -0.05 -0.04 1.41 1.32 1uliA1 ALA 428 H 0.00 0.06 -0.51 -0.55 8.40 7.41 1uliA1 ALA 428 HA -0.05 0.08 0.33 -0.75 4.34 3.94 1uliA1 ALA 428 HB3 0.10 0.05 -0.00 -0.04 1.41 1.51 1uliA1 ARG 429 H 0.02 0.62 -0.12 -0.55 8.46 8.43 1uliA1 ARG 429 HA 0.10 -0.03 0.38 -0.75 4.34 4.04 1uliA1 ARG 429 HB2 -0.01 0.14 0.18 -0.04 1.90 2.17 1uliA1 ARG 429 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.71 1uliA1 ARG 429 HG2 0.02 -0.11 0.04 -0.04 1.67 1.58 1uliA1 ARG 429 HG3 0.02 0.15 0.05 -0.04 1.67 1.84 1uliA1 ARG 429 HD2 -0.00 0.02 0.11 -0.04 3.22 3.30 1uliA1 ARG 429 HD3 -0.00 0.14 0.05 -0.04 3.22 3.37 1uliA1 GLY 430 H -0.06 0.53 -0.29 -0.55 8.43 8.06 1uliA1 GLY 430 HA2 -0.12 -0.01 0.41 -0.51 4.01 3.77 1uliA1 GLY 430 HA3 -0.14 0.11 0.27 -0.51 4.01 3.73 1uliA1 LEU 431 H -0.11 0.46 -0.18 -0.55 8.37 7.99 1uliA1 LEU 431 HA -0.17 0.04 0.56 -0.75 4.35 4.02 1uliA1 LEU 431 HB2 -0.07 0.13 0.09 -0.04 1.64 1.75 1uliA1 LEU 431 HB3 -0.32 0.06 0.16 -0.04 1.64 1.50 1uliA1 LEU 431 HG 0.32 -0.05 0.02 -0.04 1.64 1.89 1uliA1 LEU 431 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 1uliA1 LEU 431 HD23 -0.71 -0.03 -0.21 -0.04 0.89 -0.10 1uliA1 TYR 432 H -0.06 0.59 -0.08 -0.55 8.29 8.18 1uliA1 TYR 432 HA -0.04 0.03 0.46 -0.75 4.56 4.26 1uliA1 TYR 432 HB2 -0.10 0.08 0.08 -0.04 3.06 3.08 1uliA1 TYR 432 HB3 -0.16 -0.04 -0.00 -0.04 2.98 2.74 1uliA1 TYR 432 HD2 -0.37 0.03 -0.11 -0.04 7.15 6.65 1uliA1 TYR 432 HE2 -0.40 -0.05 -0.12 -0.04 6.85 6.25 1uliA1 THR 433 H -0.00 0.61 -0.16 -0.55 8.28 8.17 1uliA1 THR 433 HA 0.01 0.02 0.60 -0.75 4.39 4.27 1uliA1 THR 433 HB -0.12 0.12 0.18 -0.04 4.32 4.47 1uliA1 THR 433 HG23 -0.10 -0.01 -0.07 -0.04 1.22 1.01 1uliA1 GLN 434 H -0.28 0.57 -0.15 -0.55 8.47 8.06 1uliA1 GLN 434 HA -0.52 0.00 0.44 -0.75 4.36 3.53 1uliA1 GLN 434 HB2 -0.78 -0.09 0.01 -0.04 2.15 1.25 1uliA1 GLN 434 HB3 -1.02 0.17 0.09 -0.04 2.02 1.22 1uliA1 GLN 434 HG2 -1.50 0.24 -0.31 -0.04 2.40 0.79 1uliA1 GLN 434 HG3 -1.15 -0.01 -0.19 -0.04 2.39 1.00 1uliA1 GLN 434 HE21 -1.47 0.00 -0.02 -0.04 6.97 5.44 1uliA1 GLN 434 HE22 -0.59 0.08 -0.03 -0.04 7.69 7.11 1uliA1 TRP 435 H 0.08 0.45 -0.21 -0.55 7.97 7.74 1uliA1 TRP 435 HA 0.12 0.01 0.45 -0.75 4.62 4.45 1uliA1 TRP 435 HB2 0.13 0.03 0.11 -0.04 3.23 3.46 1uliA1 TRP 435 HB3 0.00 0.18 0.16 -0.04 3.23 3.54 1uliA1 TRP 435 HD1 0.28 -0.02 -0.02 -0.04 7.22 7.42 1uliA1 TRP 435 HE1 0.08 -0.02 -0.04 -0.04 10.20 10.18 1uliA1 TRP 435 HE3 -0.08 0.12 -0.12 -0.04 7.59 7.47 1uliA1 TRP 435 HZ2 -0.21 -0.01 -0.02 -0.04 7.44 7.16 1uliA1 TRP 435 HZ3 -0.19 0.08 -0.07 -0.04 7.13 6.92 1uliA1 TRP 435 HH2 -0.36 -0.05 -0.02 -0.04 7.19 6.72 1uliA1 VAL 436 H 0.25 0.49 -0.20 -0.55 8.24 8.22 1uliA1 VAL 436 HA -0.26 -0.02 0.29 -0.75 4.13 3.39 1uliA1 VAL 436 HB 0.02 0.16 0.21 -0.04 2.12 2.46 1uliA1 VAL 436 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 1uliA1 VAL 436 HG23 0.24 0.06 0.06 -0.04 0.95 1.27 1uliA1 ARG 437 H -0.15 0.53 -0.17 -0.55 8.46 8.12 1uliA1 ARG 437 HA -0.11 -0.01 0.25 -0.75 4.34 3.71 1uliA1 ARG 437 HB2 -0.30 0.05 0.17 -0.04 1.90 1.78 1uliA1 ARG 437 HB3 -0.11 -0.02 0.00 -0.04 1.80 1.63 1uliA1 ARG 437 HG2 -0.04 -0.04 0.03 -0.04 1.67 1.58 1uliA1 ARG 437 HG3 -0.13 0.19 0.06 -0.04 1.67 1.75 1uliA1 ARG 437 HD2 -0.37 -0.09 -0.06 -0.04 3.22 2.66 1uliA1 ARG 437 HD3 0.11 0.02 -0.02 -0.04 3.22 3.29 1uliA1 MET 438 H -0.27 0.61 -0.10 -0.55 8.47 8.16 1uliA1 MET 438 HA -0.28 0.00 0.43 -0.75 4.52 3.91 1uliA1 MET 438 HB2 -0.18 0.02 0.08 -0.04 2.15 2.02 1uliA1 MET 438 HB3 -0.20 0.17 -0.01 -0.04 2.03 1.95 1uliA1 MET 438 HG2 -0.33 -0.08 0.01 -0.04 2.63 2.19 1uliA1 MET 438 HG3 -0.30 0.14 0.05 -0.04 2.56 2.41 1uliA1 MET 438 HE3 -0.15 0.03 -0.03 -0.04 2.10 1.91 1uliA1 MET 439 H -0.42 0.55 -0.26 -0.55 8.47 7.79 1uliA1 MET 439 HA -0.35 0.01 0.28 -0.75 4.52 3.70 1uliA1 MET 439 HB2 -0.82 0.10 0.06 -0.04 2.15 1.45 1uliA1 MET 439 HB3 -0.63 -0.12 -0.01 -0.04 2.03 1.23 1uliA1 MET 439 HG2 -0.96 0.06 -0.02 -0.04 2.63 1.68 1uliA1 MET 439 HG3 -2.44 -0.09 -0.10 -0.04 2.56 -0.11 1uliA1 MET 439 HE3 -0.39 0.01 -0.01 -0.04 2.10 1.66 1uliA1 THR 440 H -0.22 0.43 -0.40 -0.55 8.28 7.54 1uliA1 THR 440 HA -0.12 0.10 0.84 -0.75 4.39 4.46 1uliA1 THR 440 HB -0.07 -0.16 0.16 -0.04 4.32 4.21 1uliA1 THR 440 HG23 -0.12 -0.01 -0.05 -0.04 1.22 1.00 1uliA1 SER 441 H -0.16 0.44 -0.29 -0.55 8.46 7.90 1uliA1 SER 441 HA -0.07 0.10 0.89 -0.75 4.49 4.66 1uliA1 SER 441 HB2 -0.20 0.09 0.13 -0.04 3.95 3.93 1uliA1 SER 441 HB3 -0.12 -0.13 -0.00 -0.04 3.93 3.64 1uliA1 PRO 442 HA -0.05 0.18 0.53 -0.51 4.44 4.59 1uliA1 PRO 442 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.19 1uliA1 PRO 442 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1uliA1 PRO 442 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.98 1uliA1 PRO 442 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 1uliA1 PRO 442 HD2 -0.04 0.03 0.25 -0.04 3.68 3.88 1uliA1 PRO 442 HD3 -0.04 0.27 0.10 -0.04 3.65 3.94 1uliA1 ASP 443 H -0.04 0.16 -0.10 -0.55 8.40 7.87 1uliA1 ASP 443 HA -0.01 0.24 0.32 -0.75 4.63 4.42 1uliA1 ASP 443 HB2 0.09 -0.13 0.18 -0.04 2.71 2.81 1uliA1 ASP 443 HB3 0.03 0.23 0.09 -0.04 2.70 3.02 1uliA1 TRP 444 H 0.27 0.20 0.10 -0.55 7.97 7.99 1uliA1 TRP 444 HA 0.07 0.15 0.40 -0.75 4.62 4.49 1uliA1 TRP 444 HB2 0.04 -0.07 -0.01 -0.04 3.23 3.15 1uliA1 TRP 444 HB3 0.05 0.13 -0.05 -0.04 3.23 3.31 1uliA1 TRP 444 HD1 0.03 -0.09 -0.07 -0.04 7.22 7.05 1uliA1 TRP 444 HE1 0.03 0.50 0.15 -0.04 10.20 10.84 1uliA1 TRP 444 HE3 0.10 -0.11 0.06 -0.04 7.59 7.60 1uliA1 TRP 444 HZ2 0.40 0.08 0.07 -0.04 7.44 7.94 1uliA1 TRP 444 HZ3 0.29 -0.02 -0.06 -0.04 7.13 7.31 1uliA1 TRP 444 HH2 0.59 0.01 0.00 -0.04 7.19 7.75 1uliA1 ALA 445 H 0.17 0.07 -0.16 -0.55 8.40 7.93 1uliA1 ALA 445 HA 0.13 0.14 0.53 -0.75 4.34 4.38 1uliA1 ALA 445 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1uliA1 ALA 446 H 0.04 0.07 -0.23 -0.55 8.40 7.74 1uliA1 ALA 446 HA 0.02 0.07 0.41 -0.75 4.34 4.08 1uliA1 ALA 446 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 1uliA1 LEU 447 H 0.00 0.21 -0.32 -0.55 8.37 7.71 1uliA1 LEU 447 HA 0.03 0.10 0.39 -0.75 4.35 4.12 1uliA1 LEU 447 HB2 -0.33 0.08 0.03 -0.04 1.64 1.38 1uliA1 LEU 447 HB3 -0.24 0.04 0.12 -0.04 1.64 1.51 1uliA1 LEU 447 HG 0.19 -0.04 -0.12 -0.04 1.64 1.64 1uliA1 LEU 447 HD13 -0.09 0.02 -0.17 -0.04 0.93 0.66 1uliA1 LEU 447 HD23 -1.43 0.02 -0.04 -0.04 0.89 -0.60 1uliA1 ASP 448 H 0.18 0.57 -0.06 -0.55 8.40 8.53 1uliA1 ASP 448 HA -0.13 0.02 0.46 -0.75 4.63 4.23 1uliA1 ASP 448 HB2 0.07 0.08 0.13 -0.04 2.71 2.95 1uliA1 ASP 448 HB3 -0.03 -0.06 0.05 -0.04 2.70 2.62 1uliA1 ALA 449 H 0.03 0.30 -0.48 -0.55 8.40 7.70 1uliA1 ALA 449 HA -0.02 0.04 0.51 -0.75 4.34 4.12 1uliA1 ALA 449 HB3 0.01 0.03 0.09 -0.04 1.41 1.51 1uliA1 THR 450 H 0.07 0.36 -0.41 -0.55 8.28 7.75 1uliA1 THR 450 HA 0.07 0.10 0.71 -0.75 4.39 4.52 1uliA1 THR 450 HB 0.19 -0.09 0.14 -0.04 4.32 4.52 1uliA1 THR 450 HG23 0.06 0.03 0.02 -0.04 1.22 1.29 1uliA1 ARG 451 H -0.14 0.30 -0.48 -0.55 8.46 7.58 1uliA1 ARG 451 HA -0.48 0.06 0.24 -0.75 4.34 3.40 1uliA1 ARG 451 HB2 -0.30 0.16 0.10 -0.04 1.90 1.82 1uliA1 ARG 451 HB3 -0.40 -0.07 0.06 -0.04 1.80 1.34 1uliA1 ARG 451 HG2 -2.02 -0.06 -0.01 -0.04 1.67 -0.45 1uliA1 ARG 451 HG3 -0.89 0.06 0.08 -0.04 1.67 0.88 1uliA1 ARG 451 HD2 -0.33 0.06 0.09 -0.04 3.22 2.99 1uliA1 ARG 451 HD3 -0.45 -0.06 0.03 -0.04 3.22 2.69