============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 3 1.000 10.654 -25.057 76.709 -99.200 -91.000 PHE 7 1.000 16.631 -20.465 64.286 -99.200 -91.000 PHE 8 1.000 10.014 -11.780 64.833 -99.200 -91.000 HIS 14 0.900 14.342 -3.668 66.955 -99.200 -91.000 PHE 15 1.000 16.239 1.622 70.058 -99.200 -91.000 PHE 17 1.000 12.831 4.392 61.429 -99.200 -91.000 PHE 20 1.000 23.776 -2.286 60.254 -99.200 -91.000 PHE 25 1.000 18.973 -10.439 64.809 -99.200 -91.000 PHE 29 1.000 10.069 -17.890 68.187 -99.200 -91.000 PHE 35 1.000 2.942 -28.177 80.039 -99.200 -91.000 TRP 36 1.040 -1.621 -20.590 75.043 -99.200 -91.000 TRP6 36 1.020 -1.851 -20.029 72.753 -99.200 -91.000 PHE 44 1.000 3.301 -18.339 82.957 -99.200 -91.000 PHE 45 1.000 9.096 -12.907 75.235 -99.200 -91.000 TYR 46 0.840 14.397 -16.928 81.403 -99.200 -91.000 TRP 54 1.040 17.929 -25.313 72.955 -99.200 -91.000 TRP6 54 1.020 15.947 -26.568 73.288 -99.200 -91.000 PHE 56 1.000 20.159 -18.017 79.974 -99.200 -91.000 PHE 62 1.000 7.964 -20.616 89.805 -99.200 -91.000 PHE 76 1.000 12.322 -20.681 78.996 -99.200 -91.000 HIS 79 0.900 20.752 -10.013 74.966 -99.200 -91.000 TYR 81 0.840 25.606 -8.306 68.252 -99.200 -91.000 TYR 82 0.840 24.890 -12.457 74.978 -99.200 -91.000 PHE 88 1.000 25.912 -6.781 61.939 -99.200 -91.000 HIS 97 0.900 31.924 -7.467 61.854 -99.200 -91.000 PHE 110 1.000 14.290 -10.226 75.060 -99.200 -91.000 PHE 131 1.000 7.326 -16.295 84.392 -99.200 -91.000 TYR 135 0.840 21.590 -8.620 80.114 -99.200 -91.000 TYR 142 0.840 16.698 -2.933 82.993 -99.200 -91.000 TYR 147 0.840 9.459 -1.862 74.730 -99.200 -91.000 HIS 149 0.900 3.095 -1.169 74.518 -99.200 -91.000 PHE 173 1.000 30.044 -10.602 93.026 -99.200 -91.000 PHE 174 1.000 35.107 -10.009 93.649 -99.200 -91.000 PHE 181 1.000 33.382 -19.607 99.653 -99.200 -91.000 PHE 196 1.000 43.268 -15.699 97.134 -99.200 -91.000 PHE 203 1.000 54.486 -14.643 91.209 -99.200 -91.000 TYR 208 0.840 59.112 -15.257 90.340 -99.200 -91.000 TRP 213 1.040 55.905 -29.357 92.732 -99.200 -91.000 TRP6 213 1.020 56.528 -30.638 90.843 -99.200 -91.000 PHE 215 1.000 46.311 -22.043 92.375 -99.200 -91.000 PHE 231 1.000 47.294 -13.414 94.405 -99.200 -91.000 PHE 233 1.000 42.657 -20.772 87.768 -99.200 -91.000 PHE 238 1.000 37.758 -18.648 97.040 -99.200 -91.000 TYR 246 0.840 21.679 -22.887 92.341 -99.200 -91.000 TYR 248 0.840 18.574 -28.565 93.429 -99.200 -91.000 PHE 252 1.000 22.303 -21.507 85.039 -99.200 -91.000 TYR 286 0.840 38.826 -22.048 87.192 -99.200 -91.000 HIS 293 0.900 46.978 -35.396 84.138 -99.200 -91.000 TYR 295 0.840 43.638 -25.625 88.761 -99.200 -91.000 TYR 298 0.840 48.117 -15.351 81.588 -99.200 -91.000 TYR 301 0.840 39.018 -14.660 85.396 -99.200 -91.000 HIS 302 0.900 39.940 -16.446 78.030 -99.200 -91.000 TRP 319 1.040 28.689 -9.923 81.002 -99.200 -91.000 TRP6 319 1.020 26.558 -8.888 81.064 -99.200 -91.000 TYR 321 0.840 30.038 -3.599 72.150 -99.200 -91.000 PHE 331 1.000 30.112 -5.111 92.093 -99.200 -91.000 PHE 340 1.000 37.582 -13.356 97.308 -99.200 -91.000 PHE 345 1.000 36.868 -3.253 86.038 -99.200 -91.000 TYR 353 0.840 39.236 -5.448 78.475 -99.200 -91.000 TRP 358 1.040 34.982 -5.468 73.359 -99.200 -91.000 TRP6 358 1.020 34.466 -7.109 71.735 -99.200 -91.000 TRP 361 1.040 34.532 7.527 77.039 -99.200 -91.000 TRP6 361 1.020 36.799 7.767 77.679 -99.200 -91.000 TRP 366 1.040 22.345 4.524 77.920 -99.200 -91.000 TRP6 366 1.020 20.830 6.279 77.415 -99.200 -91.000 PHE 371 1.000 17.288 0.217 80.451 -99.200 -91.000 TRP 372 1.040 13.027 4.497 84.609 -99.200 -91.000 TRP6 372 1.020 10.905 3.503 84.941 -99.200 -91.000 PHE 384 1.000 12.821 -5.137 90.791 -99.200 -91.000 TRP 392 1.040 25.996 -11.529 90.896 -99.200 -91.000 TRP6 392 1.020 26.925 -9.572 89.939 -99.200 -91.000 HIS 415 0.900 22.680 -14.742 90.206 -99.200 -91.000 HIS 416 0.900 18.783 -17.554 88.390 -99.200 -91.000 HIS 423 0.900 16.458 -31.876 94.314 -99.200 -91.000 TRP 444 1.040 1.385 -9.001 88.717 -99.200 -91.000 TRP6 444 1.020 3.647 -9.704 88.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n0tD1 PRO 29 HA -0.06 0.01 0.19 -0.51 4.44 4.07 3n0tD1 PRO 29 HB2 -0.07 -0.12 0.03 -0.04 2.28 2.08 3n0tD1 PRO 29 HB3 -0.23 0.00 -0.02 -0.04 2.02 1.74 3n0tD1 PRO 29 HG2 0.02 -0.00 0.02 -0.04 2.03 2.02 3n0tD1 PRO 29 HG3 0.01 0.02 0.00 -0.04 2.03 2.02 3n0tD1 PRO 29 HD2 0.01 -0.00 0.02 -0.04 3.68 3.66 3n0tD1 PRO 29 HD3 0.04 0.04 0.00 -0.04 3.65 3.69 3n0tD1 GLY 30 H -0.06 0.12 0.08 -0.55 8.43 8.02 3n0tD1 GLY 30 HA2 -0.02 0.02 0.32 -0.51 4.01 3.83 3n0tD1 GLY 30 HA3 -0.11 0.05 0.39 -0.51 4.01 3.83 3n0tD1 PHE 31 H 0.12 -0.03 -0.08 -0.55 8.34 7.80 3n0tD1 PHE 31 HA -0.03 0.28 0.42 -0.75 4.62 4.54 3n0tD1 PHE 31 HB2 0.12 -0.06 0.00 -0.04 3.15 3.17 3n0tD1 PHE 31 HB3 -0.25 -0.07 -0.12 -0.04 3.06 2.59 3n0tD1 PHE 31 HD2 -0.06 -0.01 -0.27 -0.04 7.28 6.89 3n0tD1 PHE 31 HE2 -0.07 0.05 -0.19 -0.04 7.38 7.13 3n0tD1 PHE 31 HZ -0.04 0.01 -0.12 -0.04 7.32 7.12 3n0tD1 GLN 32 H 0.12 0.54 0.40 -0.55 8.47 8.99 3n0tD1 GLN 32 HA 0.13 0.10 0.94 -0.75 4.36 4.78 3n0tD1 GLN 32 HB2 0.02 0.05 0.19 -0.04 2.15 2.37 3n0tD1 GLN 32 HB3 -0.00 0.04 0.01 -0.04 2.02 2.02 3n0tD1 GLN 32 HG2 0.02 -0.02 0.03 -0.04 2.40 2.40 3n0tD1 GLN 32 HG3 0.06 0.04 0.03 -0.04 2.39 2.48 3n0tD1 GLN 32 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 3n0tD1 GLN 32 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 3n0tD1 GLU 33 H 0.16 0.14 0.13 -0.55 8.60 8.48 3n0tD1 GLU 33 HA -0.26 0.07 0.59 -0.75 4.29 3.94 3n0tD1 GLU 33 HB2 0.43 -0.04 0.11 -0.04 2.09 2.55 3n0tD1 GLU 33 HB3 0.12 0.02 0.14 -0.04 1.99 2.23 3n0tD1 GLU 33 HG2 -0.32 0.09 -0.09 -0.04 2.34 1.98 3n0tD1 GLU 33 HG3 -0.10 -0.07 0.02 -0.04 2.34 2.16 3n0tD1 ARG 34 H -0.63 0.65 0.50 -0.55 8.46 8.43 3n0tD1 ARG 34 HA -0.28 0.09 0.70 -0.75 4.34 4.10 3n0tD1 ARG 34 HB2 -1.39 0.06 0.01 -0.04 1.90 0.54 3n0tD1 ARG 34 HB3 -0.73 -0.00 0.05 -0.04 1.80 1.08 3n0tD1 ARG 34 HG2 -0.22 0.05 -0.53 -0.04 1.67 0.92 3n0tD1 ARG 34 HG3 -0.22 -0.02 -0.09 -0.04 1.67 1.30 3n0tD1 ARG 34 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 3n0tD1 ARG 34 HD3 -0.09 -0.03 0.11 -0.04 3.22 3.17 3n0tD1 PHE 35 H -0.05 0.25 0.18 -0.55 8.34 8.16 3n0tD1 PHE 35 HA 0.02 0.27 0.87 -0.75 4.62 5.02 3n0tD1 PHE 35 HB2 -0.00 -0.00 -0.02 -0.04 3.15 3.09 3n0tD1 PHE 35 HB3 0.02 -0.02 -0.12 -0.04 3.06 2.90 3n0tD1 PHE 35 HD2 0.01 -0.01 -0.34 -0.04 7.28 6.90 3n0tD1 PHE 35 HE2 0.04 -0.00 -0.13 -0.04 7.38 7.25 3n0tD1 PHE 35 HZ 0.05 -0.04 -0.07 -0.04 7.32 7.22 3n0tD1 PHE 36 H 0.40 0.57 0.28 -0.55 8.34 9.04 3n0tD1 PHE 36 HA 0.18 0.15 0.87 -0.75 4.62 5.07 3n0tD1 PHE 36 HB2 0.32 0.03 -0.06 -0.04 3.15 3.40 3n0tD1 PHE 36 HB3 0.15 0.04 0.13 -0.04 3.06 3.33 3n0tD1 PHE 36 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.20 3n0tD1 PHE 36 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.16 3n0tD1 PHE 36 HZ -0.04 0.05 -0.14 -0.04 7.32 7.16 3n0tD1 GLN 37 H -0.18 0.19 0.05 -0.55 8.47 7.99 3n0tD1 GLN 37 HA -0.29 0.11 0.48 -0.75 4.36 3.91 3n0tD1 GLN 37 HB2 -0.18 0.01 0.14 -0.04 2.15 2.08 3n0tD1 GLN 37 HB3 -0.20 0.02 0.03 -0.04 2.02 1.83 3n0tD1 GLN 37 HG2 -0.04 -0.01 -0.07 -0.04 2.40 2.23 3n0tD1 GLN 37 HG3 -0.07 0.01 -0.04 -0.04 2.39 2.25 3n0tD1 GLN 37 HE21 -0.09 -0.00 -0.30 -0.04 6.97 6.54 3n0tD1 GLN 37 HE22 -0.12 -0.00 -0.22 -0.04 7.69 7.30 3n0tD1 GLN 38 H -0.61 0.57 0.40 -0.55 8.47 8.29 3n0tD1 GLN 38 HA -0.61 0.02 0.46 -0.75 4.36 3.47 3n0tD1 GLN 38 HB2 -0.31 -0.04 0.08 -0.04 2.15 1.85 3n0tD1 GLN 38 HB3 -1.18 0.08 0.13 -0.04 2.02 1.01 3n0tD1 GLN 38 HG2 -0.12 -0.07 -0.02 -0.04 2.40 2.14 3n0tD1 GLN 38 HG3 -0.15 0.25 -0.19 -0.04 2.39 2.26 3n0tD1 GLN 38 HE21 0.33 0.09 0.09 -0.04 6.97 7.44 3n0tD1 GLN 38 HE22 0.29 -0.03 0.00 -0.04 7.69 7.91 3n0tD1 ARG 39 H -0.16 0.09 0.13 -0.55 8.46 7.96 3n0tD1 ARG 39 HA -0.16 0.19 0.49 -0.75 4.34 4.11 3n0tD1 ARG 39 HB2 -0.29 -0.08 0.03 -0.04 1.90 1.51 3n0tD1 ARG 39 HB3 -0.36 0.02 -0.17 -0.04 1.80 1.25 3n0tD1 ARG 39 HG2 -0.13 0.17 0.03 -0.04 1.67 1.70 3n0tD1 ARG 39 HG3 -0.09 -0.06 0.05 -0.04 1.67 1.53 3n0tD1 ARG 39 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.05 3n0tD1 ARG 39 HD3 -0.17 0.09 -0.02 -0.04 3.22 3.08 3n0tD1 LEU 40 H -0.07 0.60 0.27 -0.55 8.37 8.61 3n0tD1 LEU 40 HA 0.00 0.02 0.40 -0.75 4.35 4.02 3n0tD1 LEU 40 HB2 -0.07 0.36 0.11 -0.04 1.64 2.01 3n0tD1 LEU 40 HB3 -0.18 -0.10 0.01 -0.04 1.64 1.32 3n0tD1 LEU 40 HG -0.69 -0.10 -0.04 -0.04 1.64 0.78 3n0tD1 LEU 40 HD13 -0.10 0.05 -0.26 -0.04 0.93 0.58 3n0tD1 LEU 40 HD23 -0.54 -0.01 -0.07 -0.04 0.89 0.23 3n0tD1 ASP 41 H -0.08 0.28 -0.05 -0.55 8.40 8.01 3n0tD1 ASP 41 HA 0.03 0.10 0.83 -0.75 4.63 4.83 3n0tD1 ASP 41 HB2 0.31 -0.00 -0.14 -0.04 2.71 2.83 3n0tD1 ASP 41 HB3 0.13 0.17 0.08 -0.04 2.70 3.03 3n0tD1 HIS 42 H 0.00 0.18 0.07 -0.55 8.41 8.12 3n0tD1 HIS 42 HA -0.27 0.19 0.47 -0.75 4.63 4.27 3n0tD1 HIS 42 HB2 -0.47 -0.06 0.02 -0.04 3.26 2.71 3n0tD1 HIS 42 HB3 -0.61 0.04 0.05 -0.04 3.20 2.63 3n0tD1 HIS 42 HD2 0.06 -0.01 0.04 -0.04 6.97 7.01 3n0tD1 HIS 42 HE1 -0.04 -0.05 -0.07 -0.04 7.75 7.55 3n0tD1 PHE 43 H 0.17 -0.03 -0.21 -0.55 8.34 7.72 3n0tD1 PHE 43 HA 0.13 0.28 0.85 -0.75 4.62 5.13 3n0tD1 PHE 43 HB2 0.11 -0.03 -0.03 -0.04 3.15 3.16 3n0tD1 PHE 43 HB3 0.11 0.03 0.08 -0.04 3.06 3.24 3n0tD1 PHE 43 HD2 0.15 -0.00 -0.07 -0.04 7.28 7.32 3n0tD1 PHE 43 HE2 0.16 0.00 -0.29 -0.04 7.38 7.21 3n0tD1 PHE 43 HZ 0.18 0.08 -0.11 -0.04 7.32 7.43 3n0tD1 ASN 44 H 0.09 0.27 -0.18 -0.55 8.53 8.16 3n0tD1 ASN 44 HA 0.22 0.13 0.68 -0.75 4.76 5.04 3n0tD1 ASN 44 HB2 0.15 0.09 -0.13 -0.04 2.88 2.95 3n0tD1 ASN 44 HB3 0.14 -0.02 0.02 -0.04 2.79 2.88 3n0tD1 ASN 44 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 3n0tD1 ASN 44 HD22 0.08 0.09 -0.01 -0.04 7.74 7.86 3n0tD1 PHE 45 H 0.38 0.13 0.09 -0.55 8.34 8.39 3n0tD1 PHE 45 HA 0.04 0.32 0.67 -0.75 4.62 4.90 3n0tD1 PHE 45 HB2 0.03 -0.06 0.07 -0.04 3.15 3.15 3n0tD1 PHE 45 HB3 0.02 0.03 -0.00 -0.04 3.06 3.08 3n0tD1 PHE 45 HD2 0.04 -0.05 -0.09 -0.04 7.28 7.14 3n0tD1 PHE 45 HE2 0.03 0.02 -0.07 -0.04 7.38 7.32 3n0tD1 PHE 45 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 3n0tD1 GLU 46 H 0.13 -0.05 0.01 -0.55 8.60 8.14 3n0tD1 GLU 46 HA 0.06 0.22 0.69 -0.75 4.29 4.51 3n0tD1 GLU 46 HB2 0.03 -0.05 0.08 -0.04 2.09 2.10 3n0tD1 GLU 46 HB3 0.01 0.06 -0.06 -0.04 1.99 1.97 3n0tD1 GLU 46 HG2 0.05 0.07 -0.05 -0.04 2.34 2.36 3n0tD1 GLU 46 HG3 0.09 -0.09 -0.02 -0.04 2.34 2.28 3n0tD1 ARG 47 H -0.01 0.01 -0.03 -0.55 8.46 7.88 3n0tD1 ARG 47 HA -0.23 0.08 0.34 -0.75 4.34 3.78 3n0tD1 ARG 47 HB2 -0.08 -0.05 0.08 -0.04 1.90 1.80 3n0tD1 ARG 47 HB3 -0.24 0.03 -0.03 -0.04 1.80 1.51 3n0tD1 ARG 47 HG2 -0.71 0.05 -0.02 -0.04 1.67 0.95 3n0tD1 ARG 47 HG3 -0.21 -0.01 0.02 -0.04 1.67 1.43 3n0tD1 PHE 48 H 0.05 0.13 -0.39 -0.55 8.34 7.57 3n0tD1 PHE 48 HA 0.06 0.19 0.73 -0.75 4.62 4.84 3n0tD1 PHE 48 HB2 0.03 -0.02 -0.04 -0.04 3.15 3.08 3n0tD1 PHE 48 HB3 0.04 0.04 0.07 -0.04 3.06 3.17 3n0tD1 PHE 48 HD2 0.13 -0.01 -0.10 -0.04 7.28 7.26 3n0tD1 PHE 48 HE2 0.17 -0.01 -0.11 -0.04 7.38 7.39 3n0tD1 PHE 48 HZ 0.06 0.00 -0.10 -0.04 7.32 7.25 3n0tD1 GLY 49 H 0.03 0.38 -0.51 -0.55 8.43 7.78 3n0tD1 GLY 49 HA2 0.05 0.21 0.36 -0.51 4.01 4.12 3n0tD1 GLY 49 HA3 0.05 -0.13 0.34 -0.51 4.01 3.75 3n0tD1 ASN 50 H 0.04 -0.05 0.20 -0.55 8.53 8.17 3n0tD1 ASN 50 HA -0.01 0.16 0.75 -0.75 4.76 4.90 3n0tD1 ASN 50 HB2 0.00 0.02 0.01 -0.04 2.88 2.86 3n0tD1 ASN 50 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 3n0tD1 ASN 50 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 3n0tD1 ASN 50 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 3n0tD1 LYS 51 H 0.04 -0.12 0.12 -0.55 8.42 7.90 3n0tD1 LYS 51 HA 0.01 -0.11 0.39 -0.75 4.32 3.85 3n0tD1 LYS 51 HB2 0.12 0.20 0.07 -0.04 1.87 2.23 3n0tD1 LYS 51 HB3 0.05 0.08 0.01 -0.04 1.79 1.89 3n0tD1 LYS 51 HG2 0.06 0.00 0.07 -0.04 1.46 1.55 3n0tD1 LYS 51 HG3 0.06 -0.13 0.08 -0.04 1.46 1.43 3n0tD1 LYS 51 HD2 0.17 -0.03 -0.09 -0.04 1.69 1.71 3n0tD1 LYS 51 HD3 0.18 0.04 0.00 -0.04 1.68 1.86 3n0tD1 LYS 51 HE2 0.07 -0.04 0.00 -0.04 2.99 2.98 3n0tD1 LYS 51 HE3 0.10 0.01 -0.00 -0.04 2.99 3.06 3n0tD1 THR 52 H -0.03 0.04 0.13 -0.55 8.28 7.87 3n0tD1 THR 52 HA -0.08 0.17 0.90 -0.75 4.39 4.63 3n0tD1 THR 52 HB -0.24 0.05 -0.34 -0.04 4.32 3.76 3n0tD1 THR 52 HG23 -0.14 -0.01 -0.28 -0.04 1.22 0.76 3n0tD1 PHE 53 H -0.30 0.84 0.26 -0.55 8.34 8.59 3n0tD1 PHE 53 HA -0.13 0.10 0.57 -0.75 4.62 4.41 3n0tD1 PHE 53 HB2 -0.19 0.04 0.00 -0.04 3.15 2.96 3n0tD1 PHE 53 HB3 -0.26 0.08 -0.12 -0.04 3.06 2.71 3n0tD1 PHE 53 HD2 -0.15 0.07 -0.44 -0.04 7.28 6.72 3n0tD1 PHE 53 HE2 -0.03 0.09 -0.20 -0.04 7.38 7.20 3n0tD1 PHE 53 HZ 0.02 -0.05 -0.07 -0.04 7.32 7.18 3n0tD1 PRO 54 HA -0.07 0.17 0.61 -0.51 4.44 4.64 3n0tD1 PRO 54 HB2 -0.07 -0.01 -0.04 -0.04 2.28 2.12 3n0tD1 PRO 54 HB3 -0.09 0.01 -0.02 -0.04 2.02 1.88 3n0tD1 PRO 54 HG2 -0.05 0.03 0.13 -0.04 2.03 2.10 3n0tD1 PRO 54 HG3 -0.12 0.03 0.05 -0.04 2.03 1.95 3n0tD1 PRO 54 HD2 0.10 0.14 0.16 -0.04 3.68 4.04 3n0tD1 PRO 54 HD3 -0.01 0.12 0.13 -0.04 3.65 3.85 3n0tD1 GLN 55 H -0.03 0.65 0.43 -0.55 8.47 8.97 3n0tD1 GLN 55 HA 0.26 0.06 0.89 -0.75 4.36 4.82 3n0tD1 GLN 55 HB2 -0.26 0.03 0.03 -0.04 2.15 1.91 3n0tD1 GLN 55 HB3 0.08 -0.01 0.21 -0.04 2.02 2.27 3n0tD1 GLN 55 HG2 0.24 0.06 -0.21 -0.04 2.40 2.45 3n0tD1 GLN 55 HG3 0.27 0.03 0.02 -0.04 2.39 2.67 3n0tD1 GLN 55 HE21 0.13 -0.09 -0.11 -0.04 6.97 6.85 3n0tD1 GLN 55 HE22 0.25 0.53 0.04 -0.04 7.69 8.47 3n0tD1 ARG 56 H 0.26 0.10 0.11 -0.55 8.46 8.38 3n0tD1 ARG 56 HA -0.50 0.30 0.70 -0.75 4.34 4.07 3n0tD1 ARG 56 HB2 0.13 0.03 0.03 -0.04 1.90 2.06 3n0tD1 ARG 56 HB3 0.07 -0.12 0.12 -0.04 1.80 1.83 3n0tD1 ARG 56 HG2 -0.24 -0.07 -0.16 -0.04 1.67 1.16 3n0tD1 ARG 56 HG3 -0.70 0.18 0.10 -0.04 1.67 1.21 3n0tD1 ARG 56 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 3n0tD1 ARG 56 HD3 0.10 0.06 -0.01 -0.04 3.22 3.33 3n0tD1 PHE 57 H -0.51 0.74 0.43 -0.55 8.34 8.44 3n0tD1 PHE 57 HA -0.19 0.13 0.79 -0.75 4.62 4.60 3n0tD1 PHE 57 HB2 -0.15 0.02 -0.00 -0.04 3.15 2.98 3n0tD1 PHE 57 HB3 -0.06 0.02 -0.08 -0.04 3.06 2.90 3n0tD1 PHE 57 HD2 -0.05 0.09 -0.27 -0.04 7.28 7.02 3n0tD1 PHE 57 HE2 0.02 0.01 -0.31 -0.04 7.38 7.06 3n0tD1 PHE 57 HZ -0.02 0.03 -0.13 -0.04 7.32 7.16 3n0tD1 LEU 58 H -0.14 0.55 0.33 -0.55 8.37 8.57 3n0tD1 LEU 58 HA -0.32 0.26 0.84 -0.75 4.35 4.37 3n0tD1 LEU 58 HB2 -0.74 -0.03 0.02 -0.04 1.64 0.85 3n0tD1 LEU 58 HB3 -0.78 -0.02 -0.06 -0.04 1.64 0.74 3n0tD1 LEU 58 HG -0.62 0.09 -0.01 -0.04 1.64 1.05 3n0tD1 LEU 58 HD13 -1.65 -0.03 -0.19 -0.04 0.93 -0.98 3n0tD1 LEU 58 HD23 -1.07 -0.01 -0.21 -0.04 0.89 -0.44 3n0tD1 VAL 59 H 0.01 0.33 0.30 -0.55 8.24 8.32 3n0tD1 VAL 59 HA 0.16 0.44 0.97 -0.75 4.13 4.95 3n0tD1 VAL 59 HB 0.21 -0.00 -0.20 -0.04 2.12 2.09 3n0tD1 VAL 59 HG13 0.02 0.04 -0.00 -0.04 0.97 0.99 3n0tD1 VAL 59 HG23 0.02 0.00 0.00 -0.04 0.95 0.93 3n0tD1 SER 60 H 0.06 0.49 0.23 -0.55 8.46 8.69 3n0tD1 SER 60 HA -0.07 0.12 0.66 -0.75 4.49 4.44 3n0tD1 SER 60 HB2 -0.42 -0.03 -0.23 -0.04 3.95 3.22 3n0tD1 SER 60 HB3 -0.25 -0.05 0.10 -0.04 3.93 3.70 3n0tD1 ASP 61 H -0.04 0.24 0.12 -0.55 8.40 8.17 3n0tD1 ASP 61 HA 0.11 0.12 0.74 -0.75 4.63 4.84 3n0tD1 ASP 61 HB2 0.32 0.08 0.16 -0.04 2.71 3.23 3n0tD1 ASP 61 HB3 0.13 -0.00 0.07 -0.04 2.70 2.85 3n0tD1 ARG 62 H -0.25 0.08 -0.25 -0.55 8.46 7.48 3n0tD1 ARG 62 HA -0.26 0.04 0.29 -0.75 4.34 3.66 3n0tD1 PHE 63 H -0.20 -0.01 -0.45 -0.55 8.34 7.13 3n0tD1 PHE 63 HA -0.01 0.16 0.72 -0.75 4.62 4.74 3n0tD1 PHE 63 HB2 -0.04 0.16 -0.27 -0.04 3.15 2.96 3n0tD1 PHE 63 HB3 -0.04 0.06 0.05 -0.04 3.06 3.09 3n0tD1 PHE 63 HD2 -0.07 0.09 -0.11 -0.04 7.28 7.15 3n0tD1 PHE 63 HE2 -0.11 -0.03 -0.05 -0.04 7.38 7.15 3n0tD1 PHE 63 HZ -0.10 -0.04 -0.05 -0.04 7.32 7.09 3n0tD1 TRP 64 H 0.21 -0.06 -0.31 -0.55 7.97 7.26 3n0tD1 TRP 64 HA -0.02 0.36 0.18 -0.75 4.62 4.39 3n0tD1 TRP 64 HB2 -0.03 -0.09 -0.01 -0.04 3.23 3.06 3n0tD1 TRP 64 HB3 -0.03 -0.01 0.10 -0.04 3.23 3.24 3n0tD1 TRP 64 HD1 -0.05 0.18 0.10 -0.04 7.22 7.40 3n0tD1 TRP 64 HE1 -0.02 0.48 -0.01 -0.04 10.20 10.61 3n0tD1 TRP 64 HE3 -0.01 -0.03 -0.01 -0.04 7.59 7.49 3n0tD1 TRP 64 HZ2 -0.01 0.04 -0.01 -0.04 7.44 7.43 3n0tD1 TRP 64 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 3n0tD1 TRP 64 HH2 -0.00 0.18 -0.05 -0.04 7.19 7.27 3n0tD1 VAL 65 H -0.26 0.41 0.19 -0.55 8.24 8.04 3n0tD1 VAL 65 HA -0.30 0.14 0.77 -0.75 4.13 3.99 3n0tD1 VAL 65 HB -0.18 -0.13 0.22 -0.04 2.12 1.99 3n0tD1 VAL 65 HG13 -0.14 0.00 -0.03 -0.04 0.97 0.76 3n0tD1 VAL 65 HG23 -0.05 0.08 0.02 -0.04 0.95 0.96 3n0tD1 ARG 66 H -0.88 0.21 -0.07 -0.55 8.46 7.18 3n0tD1 ARG 66 HA -1.81 0.01 0.46 -0.75 4.34 2.25 3n0tD1 GLY 67 H -0.29 0.15 0.32 -0.55 8.43 8.06 3n0tD1 GLY 67 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.76 3n0tD1 GLY 67 HA3 -0.14 0.15 0.80 -0.51 4.01 4.31 3n0tD1 GLU 68 H -0.21 0.52 0.25 -0.55 8.60 8.62 3n0tD1 GLU 68 HA -0.03 0.14 0.83 -0.75 4.29 4.48 3n0tD1 GLY 69 H -0.13 0.26 0.33 -0.55 8.43 8.35 3n0tD1 GLY 69 HA2 0.07 0.24 0.70 -0.51 4.01 4.51 3n0tD1 GLY 69 HA3 0.15 0.13 0.37 -0.51 4.01 4.15 3n0tD1 PRO 70 HA 0.17 0.16 0.51 -0.51 4.44 4.77 3n0tD1 PRO 70 HB2 0.26 0.01 0.03 -0.04 2.28 2.54 3n0tD1 PRO 70 HB3 0.17 0.03 0.10 -0.04 2.02 2.27 3n0tD1 PRO 70 HG2 0.01 -0.08 -0.09 -0.04 2.03 1.83 3n0tD1 PRO 70 HG3 0.17 0.02 0.03 -0.04 2.03 2.21 3n0tD1 PRO 70 HD2 0.00 0.15 0.03 -0.04 3.68 3.82 3n0tD1 PRO 70 HD3 0.07 0.22 0.23 -0.04 3.65 4.14 3n0tD1 ILE 71 H 0.14 0.73 0.31 -0.55 8.25 8.88 3n0tD1 ILE 71 HA -0.08 0.08 0.92 -0.75 4.18 4.35 3n0tD1 ILE 71 HB 0.00 0.01 0.02 -0.04 1.89 1.89 3n0tD1 ILE 71 HG12 -0.33 -0.08 -0.13 -0.04 1.49 0.92 3n0tD1 ILE 71 HG13 -0.04 0.02 -0.38 -0.04 1.21 0.77 3n0tD1 ILE 71 HG23 -0.02 -0.04 -0.25 -0.04 0.93 0.58 3n0tD1 ILE 71 HD13 -0.05 0.04 -0.13 -0.04 0.88 0.70 3n0tD1 PHE 72 H 0.10 0.96 0.22 -0.55 8.34 9.06 3n0tD1 PHE 72 HA 0.23 0.17 0.95 -0.75 4.62 5.21 3n0tD1 PHE 72 HB2 -0.09 0.13 0.13 -0.04 3.15 3.28 3n0tD1 PHE 72 HB3 -0.33 -0.11 0.01 -0.04 3.06 2.59 3n0tD1 PHE 72 HD2 -0.10 0.06 -0.38 -0.04 7.28 6.82 3n0tD1 PHE 72 HE2 -0.00 -0.05 -0.32 -0.04 7.38 6.96 3n0tD1 PHE 72 HZ 0.07 0.03 -0.17 -0.04 7.32 7.20 3n0tD1 PHE 73 H 0.30 0.67 0.26 -0.55 8.34 9.02 3n0tD1 PHE 73 HA -0.14 0.22 0.99 -0.75 4.62 4.94 3n0tD1 PHE 73 HB2 -0.11 0.01 -0.10 -0.04 3.15 2.92 3n0tD1 PHE 73 HB3 -0.16 -0.02 0.03 -0.04 3.06 2.87 3n0tD1 PHE 73 HD2 -0.29 -0.04 -0.20 -0.04 7.28 6.71 3n0tD1 PHE 73 HE2 -0.52 -0.04 -0.11 -0.04 7.38 6.67 3n0tD1 PHE 73 HZ -0.08 -0.03 -0.00 -0.04 7.32 7.17 3n0tD1 TYR 74 H -0.62 0.77 0.46 -0.55 8.29 8.34 3n0tD1 TYR 74 HA -0.36 0.31 1.04 -0.75 4.56 4.79 3n0tD1 TYR 74 HB2 -1.39 0.03 0.01 -0.04 3.06 1.68 3n0tD1 TYR 74 HB3 -1.11 -0.16 0.20 -0.04 2.98 1.87 3n0tD1 TYR 74 HD2 -0.34 -0.03 -0.34 -0.04 7.15 6.40 3n0tD1 TYR 74 HE2 -0.31 -0.06 -0.12 -0.04 6.85 6.33 3n0tD1 THR 75 H -0.70 0.60 0.29 -0.55 8.28 7.93 3n0tD1 THR 75 HA -1.13 0.09 0.67 -0.75 4.39 3.27 3n0tD1 THR 75 HB -0.49 -0.00 0.01 -0.04 4.32 3.80 3n0tD1 THR 75 HG23 -0.42 0.02 -0.12 -0.04 1.22 0.66 3n0tD1 GLY 76 H -0.20 0.48 0.24 -0.55 8.43 8.41 3n0tD1 GLY 76 HA2 0.00 -0.12 0.37 -0.51 4.01 3.75 3n0tD1 GLY 76 HA3 0.16 0.11 0.40 -0.51 4.01 4.16 3n0tD1 ASN 77 H -0.65 0.02 0.10 -0.55 8.53 7.46 3n0tD1 ASN 77 HA -0.02 0.32 0.93 -0.75 4.76 5.24 3n0tD1 ASN 77 HB2 -0.08 -0.24 0.20 -0.04 2.88 2.73 3n0tD1 ASN 77 HB3 -0.38 0.11 -0.13 -0.04 2.79 2.36 3n0tD1 ASN 77 HD21 -0.16 0.09 0.01 -0.04 7.03 6.93 3n0tD1 ASN 77 HD22 -0.17 -0.07 0.09 -0.04 7.74 7.54 3n0tD1 GLU 78 H -0.17 0.07 0.09 -0.55 8.60 8.04 3n0tD1 GLU 78 HA -1.85 0.17 0.43 -0.75 4.29 2.28 3n0tD1 GLU 78 HB2 -0.20 0.10 0.15 -0.04 2.09 2.09 3n0tD1 GLU 78 HB3 -0.45 -0.02 0.10 -0.04 1.99 1.57 3n0tD1 GLU 78 HG2 -0.43 0.06 0.12 -0.04 2.34 2.05 3n0tD1 GLU 78 HG3 -1.39 0.06 0.08 -0.04 2.34 1.05 3n0tD1 GLY 79 H -0.07 0.79 -0.04 -0.55 8.43 8.57 3n0tD1 GLY 79 HA2 0.12 0.02 0.49 -0.51 4.01 4.13 3n0tD1 GLY 79 HA3 0.02 0.08 0.23 -0.51 4.01 3.83 3n0tD1 ASP 80 H 0.01 0.19 0.15 -0.55 8.40 8.19 3n0tD1 ASP 80 HA 0.14 0.02 0.48 -0.75 4.63 4.51 3n0tD1 ASP 80 HB2 0.08 0.08 0.20 -0.04 2.71 3.02 3n0tD1 ASP 80 HB3 -0.00 0.01 0.17 -0.04 2.70 2.84 3n0tD1 VAL 81 H 0.10 0.17 0.19 -0.55 8.24 8.15 3n0tD1 VAL 81 HA 0.25 0.09 0.38 -0.75 4.13 4.10 3n0tD1 VAL 81 HB 0.10 0.03 0.08 -0.04 2.12 2.29 3n0tD1 VAL 81 HG13 -0.30 0.01 -0.09 -0.04 0.97 0.55 3n0tD1 VAL 81 HG23 0.00 0.04 -0.27 -0.04 0.95 0.69 3n0tD1 TRP 82 H 0.08 0.07 -0.22 -0.55 7.97 7.36 3n0tD1 TRP 82 HA -0.27 0.11 0.42 -0.75 4.62 4.14 3n0tD1 TRP 82 HB2 -0.10 -0.02 0.04 -0.04 3.23 3.11 3n0tD1 TRP 82 HB3 -0.13 0.09 -0.02 -0.04 3.23 3.14 3n0tD1 TRP 82 HD1 -0.05 -0.05 0.01 -0.04 7.22 7.08 3n0tD1 TRP 82 HE1 -0.07 0.03 -0.02 -0.04 10.20 10.09 3n0tD1 TRP 82 HE3 -0.17 -0.02 -0.02 -0.04 7.59 7.34 3n0tD1 TRP 82 HZ2 -0.07 -0.02 -0.04 -0.04 7.44 7.27 3n0tD1 TRP 82 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 3n0tD1 TRP 82 HH2 0.01 0.16 -0.13 -0.04 7.19 7.19 3n0tD1 ALA 83 H -0.09 0.19 -0.27 -0.55 8.40 7.68 3n0tD1 ALA 83 HA -0.05 0.12 0.35 -0.75 4.34 4.00 3n0tD1 ALA 83 HB3 -0.20 0.06 0.05 -0.04 1.41 1.28 3n0tD1 PHE 84 H -0.34 0.23 -0.37 -0.55 8.34 7.30 3n0tD1 PHE 84 HA -0.04 0.13 0.60 -0.75 4.62 4.56 3n0tD1 PHE 84 HB2 -0.25 0.10 -0.02 -0.04 3.15 2.94 3n0tD1 PHE 84 HB3 -0.37 -0.01 0.00 -0.04 3.06 2.64 3n0tD1 PHE 84 HD2 0.17 0.04 -0.09 -0.04 7.28 7.36 3n0tD1 PHE 84 HE2 0.06 0.15 -0.23 -0.04 7.38 7.32 3n0tD1 PHE 84 HZ -0.06 -0.03 -0.38 -0.04 7.32 6.81 3n0tD1 ALA 85 H -0.33 0.29 -0.17 -0.55 8.40 7.64 3n0tD1 ALA 85 HA -1.10 0.09 0.44 -0.75 4.34 3.02 3n0tD1 ALA 85 HB3 -1.03 0.02 0.06 -0.04 1.41 0.42 3n0tD1 ASN 86 H -0.13 0.47 -0.15 -0.55 8.53 8.17 3n0tD1 ASN 86 HA -0.03 0.08 0.48 -0.75 4.76 4.54 3n0tD1 ASN 86 HB2 -0.05 0.04 0.02 -0.04 2.88 2.85 3n0tD1 ASN 86 HB3 -0.03 0.00 0.06 -0.04 2.79 2.77 3n0tD1 ASN 86 HD21 0.01 -0.08 -0.10 -0.04 7.03 6.82 3n0tD1 ASN 86 HD22 -0.00 0.03 -0.08 -0.04 7.74 7.65 3n0tD1 ASN 87 H -0.17 0.04 -0.62 -0.55 8.53 7.24 3n0tD1 ASN 87 HA -0.20 0.20 0.97 -0.75 4.76 4.98 3n0tD1 ASN 87 HB2 -0.70 0.12 0.09 -0.04 2.88 2.34 3n0tD1 ASN 87 HB3 -0.89 -0.07 0.07 -0.04 2.79 1.86 3n0tD1 ASN 87 HD21 -0.09 0.07 -0.02 -0.04 7.03 6.94 3n0tD1 ASN 87 HD22 -0.23 0.58 0.08 -0.04 7.74 8.13 3n0tD1 SER 88 H -0.07 0.37 -0.19 -0.55 8.46 8.02 3n0tD1 SER 88 HA 0.07 0.21 0.63 -0.75 4.49 4.65 3n0tD1 SER 88 HB2 0.07 0.09 0.16 -0.04 3.95 4.23 3n0tD1 SER 88 HB3 0.20 -0.08 0.09 -0.04 3.93 4.09 3n0tD1 ALA 89 H 0.03 0.15 -0.32 -0.55 8.40 7.71 3n0tD1 PHE 90 H 0.21 0.74 -0.36 -0.55 8.34 8.38 3n0tD1 PHE 90 HA -0.00 -0.03 0.33 -0.75 4.62 4.16 3n0tD1 PHE 90 HB2 0.02 0.29 -0.06 -0.04 3.15 3.36 3n0tD1 PHE 90 HB3 0.04 0.01 0.03 -0.04 3.06 3.09 3n0tD1 PHE 90 HD2 0.04 -0.05 -0.08 -0.04 7.28 7.15 3n0tD1 PHE 90 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.28 3n0tD1 PHE 90 HZ 0.02 0.05 -0.04 -0.04 7.32 7.31 3n0tD1 VAL 91 H 0.02 0.34 -0.26 -0.55 8.24 7.79 3n0tD1 VAL 91 HA -0.65 0.06 0.37 -0.75 4.13 3.16 3n0tD1 VAL 91 HB 0.03 0.06 0.01 -0.04 2.12 2.18 3n0tD1 VAL 91 HG13 -0.88 0.01 -0.14 -0.04 0.97 -0.08 3n0tD1 VAL 91 HG23 -0.13 0.02 -0.02 -0.04 0.95 0.78 3n0tD1 ALA 92 H 0.05 0.22 -0.18 -0.55 8.40 7.93 3n0tD1 ALA 92 HA 0.01 0.07 0.36 -0.75 4.34 4.04 3n0tD1 ALA 92 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 3n0tD1 GLU 93 H -0.10 0.32 -0.29 -0.55 8.60 7.99 3n0tD1 GLU 93 HA -0.18 0.06 0.44 -0.75 4.29 3.84 3n0tD1 GLU 93 HB2 -0.03 0.12 0.15 -0.04 2.09 2.29 3n0tD1 GLU 93 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 3n0tD1 GLU 93 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.25 3n0tD1 GLU 93 HG3 0.01 0.21 -0.05 -0.04 2.34 2.46 3n0tD1 LEU 94 H -0.31 0.62 -0.05 -0.55 8.37 8.08 3n0tD1 LEU 94 HA -0.10 0.01 0.38 -0.75 4.35 3.90 3n0tD1 LEU 94 HB2 -0.68 0.01 0.08 -0.04 1.64 1.01 3n0tD1 LEU 94 HB3 -0.21 0.07 0.08 -0.04 1.64 1.54 3n0tD1 LEU 94 HG 0.42 0.03 -0.13 -0.04 1.64 1.92 3n0tD1 LEU 94 HD13 0.04 -0.00 0.04 -0.04 0.93 0.97 3n0tD1 LEU 94 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 3n0tD1 ALA 95 H -0.10 0.41 -0.32 -0.55 8.40 7.84 3n0tD1 ALA 95 HA -0.58 -0.00 0.36 -0.75 4.34 3.36 3n0tD1 ALA 95 HB3 -0.13 0.11 -0.03 -0.04 1.41 1.32 3n0tD1 ALA 96 H -0.45 0.34 -0.30 -0.55 8.40 7.44 3n0tD1 ALA 96 HA -0.75 0.04 0.40 -0.75 4.34 3.27 3n0tD1 ALA 96 HB3 -0.80 0.04 0.11 -0.04 1.41 0.72 3n0tD1 GLU 97 H -0.18 0.32 -0.18 -0.55 8.60 8.01 3n0tD1 GLU 97 HA -0.08 0.07 0.51 -0.75 4.29 4.04 3n0tD1 ARG 98 H -0.11 0.29 -0.26 -0.55 8.46 7.83 3n0tD1 ARG 98 HA -0.02 0.16 0.80 -0.75 4.34 4.53 3n0tD1 GLY 99 H -0.07 0.19 -0.33 -0.55 8.43 7.67 3n0tD1 GLY 99 HA2 0.05 0.20 0.28 -0.51 4.01 4.03 3n0tD1 GLY 99 HA3 0.01 -0.05 0.36 -0.51 4.01 3.82 3n0tD1 ALA 100 H -0.20 0.23 -0.16 -0.55 8.40 7.72 3n0tD1 ALA 100 HA 0.07 0.16 0.51 -0.75 4.34 4.33 3n0tD1 ALA 100 HB3 -0.93 -0.03 -0.14 -0.04 1.41 0.27 3n0tD1 LEU 101 H -0.19 0.61 0.25 -0.55 8.37 8.50 3n0tD1 LEU 101 HA -0.19 0.04 0.51 -0.75 4.35 3.95 3n0tD1 LEU 101 HB2 -2.12 0.04 0.07 -0.04 1.64 -0.41 3n0tD1 LEU 101 HB3 -0.64 -0.02 0.10 -0.04 1.64 1.04 3n0tD1 LEU 101 HG -0.33 -0.02 -0.21 -0.04 1.64 1.04 3n0tD1 LEU 101 HD13 -0.82 -0.01 -0.06 -0.04 0.93 -0.00 3n0tD1 LEU 101 HD23 -0.53 -0.00 -0.16 -0.04 0.89 0.16 3n0tD1 LEU 102 H -0.05 0.33 0.23 -0.55 8.37 8.32 3n0tD1 LEU 102 HA 0.09 0.22 0.87 -0.75 4.35 4.77 3n0tD1 LEU 102 HB2 0.08 0.17 0.19 -0.04 1.64 2.04 3n0tD1 LEU 102 HB3 0.35 -0.13 0.02 -0.04 1.64 1.83 3n0tD1 LEU 102 HG 0.57 -0.08 -0.13 -0.04 1.64 1.95 3n0tD1 LEU 102 HD13 0.12 0.03 -0.21 -0.04 0.93 0.82 3n0tD1 LEU 102 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 3n0tD1 VAL 103 H -0.01 0.83 0.31 -0.55 8.24 8.82 3n0tD1 VAL 103 HA 0.04 0.34 0.93 -0.75 4.13 4.68 3n0tD1 VAL 103 HB -0.07 0.03 0.03 -0.04 2.12 2.08 3n0tD1 VAL 103 HG13 -0.31 -0.02 -0.18 -0.04 0.97 0.42 3n0tD1 VAL 103 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.64 3n0tD1 PHE 104 H -0.01 0.51 0.20 -0.55 8.34 8.48 3n0tD1 PHE 104 HA -0.29 0.14 0.90 -0.75 4.62 4.62 3n0tD1 PHE 104 HB2 -0.60 -0.04 0.12 -0.04 3.15 2.59 3n0tD1 PHE 104 HB3 -0.43 -0.03 0.03 -0.04 3.06 2.59 3n0tD1 PHE 104 HD2 -0.40 -0.03 -0.23 -0.04 7.28 6.57 3n0tD1 PHE 104 HE2 -0.39 0.03 -0.22 -0.04 7.38 6.75 3n0tD1 PHE 104 HZ -0.16 0.13 -0.04 -0.04 7.32 7.21 3n0tD1 ALA 105 H -0.50 0.59 0.26 -0.55 8.40 8.20 3n0tD1 ALA 105 HA 0.00 0.09 0.92 -0.75 4.34 4.60 3n0tD1 ALA 105 HB3 -0.26 0.04 0.07 -0.04 1.41 1.22 3n0tD1 GLU 106 H 0.13 0.56 0.36 -0.55 8.60 9.10 3n0tD1 GLU 106 HA 0.25 -0.07 0.62 -0.75 4.29 4.34 3n0tD1 GLU 106 HB2 0.09 -0.12 0.12 -0.04 2.09 2.14 3n0tD1 GLU 106 HB3 0.20 0.08 0.18 -0.04 1.99 2.41 3n0tD1 GLU 106 HG2 0.31 0.36 -0.12 -0.04 2.34 2.85 3n0tD1 GLU 106 HG3 0.27 -0.01 0.09 -0.04 2.34 2.64 3n0tD1 HIS 107 H 0.45 0.07 0.11 -0.55 8.41 8.49 3n0tD1 HIS 107 HA 0.28 0.03 0.46 -0.75 4.63 4.64 3n0tD1 HIS 107 HB2 0.29 0.20 -0.13 -0.04 3.26 3.58 3n0tD1 HIS 107 HB3 0.45 0.00 0.02 -0.04 3.20 3.63 3n0tD1 HIS 107 HD2 0.16 0.11 0.04 -0.04 6.97 7.23 3n0tD1 HIS 107 HE1 0.39 -0.02 -0.08 -0.04 7.75 8.00 3n0tD1 ARG 108 H 0.12 0.07 0.18 -0.55 8.46 8.28 3n0tD1 ARG 108 HA 0.29 0.13 0.43 -0.75 4.34 4.44 3n0tD1 ARG 108 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 3n0tD1 ARG 108 HB3 0.31 0.04 0.11 -0.04 1.80 2.21 3n0tD1 ARG 108 HG2 0.04 -0.09 0.08 -0.04 1.67 1.66 3n0tD1 ARG 108 HG3 0.34 -0.02 -0.07 -0.04 1.67 1.87 3n0tD1 ARG 108 HD2 0.17 -0.12 0.07 -0.04 3.22 3.30 3n0tD1 ARG 108 HD3 0.25 0.06 -0.06 -0.04 3.22 3.43 3n0tD1 TYR 109 H -0.05 0.44 0.32 -0.55 8.29 8.46 3n0tD1 TYR 109 HA -0.10 -0.06 0.33 -0.75 4.56 3.97 3n0tD1 TYR 109 HB2 -0.21 0.18 -0.03 -0.04 3.06 2.96 3n0tD1 TYR 109 HB3 -0.29 -0.05 0.05 -0.04 2.98 2.65 3n0tD1 TYR 109 HD2 -0.11 -0.03 -0.27 -0.04 7.15 6.69 3n0tD1 TYR 109 HE2 -0.09 0.16 -0.15 -0.04 6.85 6.72 3n0tD1 TYR 110 H 0.33 0.45 -0.54 -0.55 8.29 7.98 3n0tD1 TYR 110 HA 0.18 0.08 0.72 -0.75 4.56 4.79 3n0tD1 TYR 110 HB2 0.27 0.22 -0.01 -0.04 3.06 3.50 3n0tD1 TYR 110 HB3 0.20 -0.19 -0.09 -0.04 2.98 2.86 3n0tD1 TYR 110 HD2 0.18 -0.01 -0.18 -0.04 7.15 7.10 3n0tD1 TYR 110 HE2 -0.09 0.14 -0.07 -0.04 6.85 6.79 3n0tD1 GLY 111 H 0.28 0.07 -0.01 -0.55 8.43 8.22 3n0tD1 GLY 111 HA2 0.17 0.01 0.31 -0.51 4.01 4.00 3n0tD1 GLY 111 HA3 0.20 -0.10 0.44 -0.51 4.01 4.04 3n0tD1 LYS 112 H 0.20 0.06 0.21 -0.55 8.42 8.33 3n0tD1 LYS 112 HA 0.13 0.17 0.60 -0.75 4.32 4.47 3n0tD1 LYS 112 HB2 0.27 -0.04 0.08 -0.04 1.87 2.14 3n0tD1 LYS 112 HB3 0.25 0.06 0.12 -0.04 1.79 2.17 3n0tD1 SER 113 H 0.22 0.36 -0.05 -0.55 8.46 8.44 3n0tD1 SER 113 HA 0.30 0.26 0.69 -0.75 4.49 4.98 3n0tD1 SER 113 HB2 0.30 0.28 0.07 -0.04 3.95 4.55 3n0tD1 SER 113 HB3 0.38 0.01 0.04 -0.04 3.93 4.32 3n0tD1 LEU 114 H 0.08 0.45 -0.03 -0.55 8.37 8.31 3n0tD1 LEU 114 HA -0.32 0.12 0.90 -0.75 4.35 4.29 3n0tD1 LEU 114 HB2 -0.08 -0.11 -0.02 -0.04 1.64 1.39 3n0tD1 LEU 114 HB3 -0.17 0.10 -0.08 -0.04 1.64 1.45 3n0tD1 LEU 114 HG 0.04 -0.14 -0.83 -0.04 1.64 0.68 3n0tD1 LEU 114 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 3n0tD1 LEU 114 HD23 0.00 0.01 -0.33 -0.04 0.89 0.53 3n0tD1 PRO 115 HA -0.89 0.10 0.29 -0.51 4.44 3.43 3n0tD1 PRO 115 HB2 -1.37 0.03 0.00 -0.04 2.28 0.91 3n0tD1 PRO 115 HB3 -1.29 0.08 0.03 -0.04 2.02 0.80 3n0tD1 PRO 115 HG2 -0.91 0.06 -0.01 -0.04 2.03 1.14 3n0tD1 PRO 115 HG3 -2.01 0.07 -0.02 -0.04 2.03 0.03 3n0tD1 PRO 115 HD2 -1.49 0.12 0.17 -0.04 3.68 2.44 3n0tD1 PRO 115 HD3 -0.73 0.07 0.20 -0.04 3.65 3.15 3n0tD1 PHE 116 H -0.39 0.09 -0.30 -0.55 8.34 7.19 3n0tD1 PHE 116 HA -0.15 0.23 0.81 -0.75 4.62 4.75 3n0tD1 PHE 116 HB2 -0.19 -0.02 -0.05 -0.04 3.15 2.84 3n0tD1 PHE 116 HB3 -0.12 -0.01 0.10 -0.04 3.06 2.98 3n0tD1 PHE 116 HD2 -0.12 0.05 0.00 -0.04 7.28 7.17 3n0tD1 PHE 116 HE2 -0.26 -0.04 -0.06 -0.04 7.38 6.98 3n0tD1 PHE 116 HZ -0.99 -0.05 -0.11 -0.04 7.32 6.13 3n0tD1 GLY 117 H -0.13 0.44 -0.18 -0.55 8.43 8.02 3n0tD1 GLY 117 HA2 -0.04 0.12 0.31 -0.51 4.01 3.88 3n0tD1 GLY 117 HA3 -0.03 0.07 0.57 -0.51 4.01 4.10 3n0tD1 ALA 118 H -0.02 0.17 0.15 -0.55 8.40 8.15 3n0tD1 ALA 118 HA 0.00 0.09 0.35 -0.75 4.34 4.03 3n0tD1 ALA 118 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3n0tD1 GLN 119 H -0.07 0.18 -0.26 -0.55 8.47 7.77 3n0tD1 GLN 119 HA -0.03 0.08 0.40 -0.75 4.36 4.06 3n0tD1 SER 120 H -0.04 0.35 -0.68 -0.55 8.46 7.55 3n0tD1 SER 120 HA 0.14 0.09 0.26 -0.75 4.49 4.23 3n0tD1 SER 120 HB2 -0.12 0.07 -0.05 -0.04 3.95 3.81 3n0tD1 SER 120 HB3 -0.45 0.01 -0.02 -0.04 3.93 3.43 3n0tD1 THR 121 H 0.09 0.21 -0.28 -0.55 8.28 7.75 3n0tD1 THR 121 HA 0.17 0.16 0.56 -0.75 4.39 4.52 3n0tD1 THR 121 HB 0.21 -0.06 0.17 -0.04 4.32 4.59 3n0tD1 THR 121 HG23 0.09 -0.03 -0.04 -0.04 1.22 1.20 3n0tD1 GLN 122 H 0.21 0.35 -0.70 -0.55 8.47 7.79 3n0tD1 GLN 122 HA 0.22 0.11 0.71 -0.75 4.36 4.65 3n0tD1 GLN 122 HB2 0.22 0.19 -0.03 -0.04 2.15 2.49 3n0tD1 GLN 122 HB3 0.14 -0.01 0.04 -0.04 2.02 2.15 3n0tD1 GLN 122 HG2 0.08 -0.10 -0.13 -0.04 2.40 2.22 3n0tD1 GLN 122 HG3 0.06 -0.02 -0.03 -0.04 2.39 2.35 3n0tD1 GLN 122 HE21 0.09 -0.02 -0.10 -0.04 6.97 6.90 3n0tD1 GLN 122 HE22 0.10 -0.03 -0.20 -0.04 7.69 7.52 3n0tD1 ARG 123 H 0.06 0.12 0.11 -0.55 8.46 8.20 3n0tD1 ARG 123 HA 0.39 -0.00 0.48 -0.75 4.34 4.45 3n0tD1 ARG 123 HB2 -0.22 0.16 0.18 -0.04 1.90 1.98 3n0tD1 ARG 123 HB3 -0.04 -0.06 0.16 -0.04 1.80 1.82 3n0tD1 ARG 123 HG2 0.02 -0.03 -0.27 -0.04 1.67 1.35 3n0tD1 ARG 123 HG3 0.08 0.01 -0.07 -0.04 1.67 1.64 3n0tD1 ARG 123 HD2 -0.14 0.19 -0.09 -0.04 3.22 3.13 3n0tD1 ARG 123 HD3 -0.06 -0.07 -0.05 -0.04 3.22 3.00 3n0tD1 GLY 124 H 0.14 0.06 0.26 -0.55 8.43 8.35 3n0tD1 GLY 124 HA2 -0.06 0.02 0.31 -0.51 4.01 3.77 3n0tD1 GLY 124 HA3 -0.18 0.17 0.62 -0.51 4.01 4.12 3n0tD1 HIS 125 H 0.05 0.05 0.21 -0.55 8.41 8.17 3n0tD1 HIS 125 HA -0.28 0.12 0.66 -0.75 4.63 4.38 3n0tD1 HIS 125 HB2 0.05 0.23 -0.01 -0.04 3.26 3.48 3n0tD1 HIS 125 HB3 -0.10 -0.13 0.05 -0.04 3.20 2.97 3n0tD1 HIS 125 HD2 0.02 0.02 -0.41 -0.04 6.97 6.56 3n0tD1 HIS 125 HE1 -0.08 -0.05 -0.04 -0.04 7.75 7.53 3n0tD1 THR 126 H -0.05 -0.13 0.23 -0.55 8.28 7.78 3n0tD1 THR 126 HA -0.20 0.19 0.59 -0.75 4.39 4.22 3n0tD1 THR 126 HB -2.14 0.01 0.09 -0.04 4.32 2.24 3n0tD1 THR 126 HG23 -0.56 0.06 -0.01 -0.04 1.22 0.67 3n0tD1 GLU 127 H -0.02 0.08 -0.30 -0.55 8.60 7.81 3n0tD1 GLU 127 HA 0.06 0.10 0.23 -0.75 4.29 3.92 3n0tD1 GLU 127 HB2 0.12 0.01 -0.01 -0.04 2.09 2.18 3n0tD1 GLU 127 HB3 0.07 0.01 0.00 -0.04 1.99 2.03 3n0tD1 GLU 127 HG2 0.14 -0.01 -0.15 -0.04 2.34 2.28 3n0tD1 GLU 127 HG3 0.28 0.02 -0.26 -0.04 2.34 2.34 3n0tD1 LEU 128 H 0.22 0.16 -0.41 -0.55 8.37 7.79 3n0tD1 LEU 128 HA 0.15 0.11 0.63 -0.75 4.35 4.48 3n0tD1 LEU 128 HB2 0.22 0.03 -0.02 -0.04 1.64 1.83 3n0tD1 LEU 128 HB3 0.11 0.09 0.13 -0.04 1.64 1.93 3n0tD1 LEU 128 HG 0.26 -0.06 -0.16 -0.04 1.64 1.63 3n0tD1 LEU 128 HD13 -0.45 0.05 -0.20 -0.04 0.93 0.29 3n0tD1 LEU 128 HD23 0.30 -0.00 -0.19 -0.04 0.89 0.95 3n0tD1 LEU 129 H -0.28 0.60 -0.29 -0.55 8.37 7.85 3n0tD1 LEU 129 HA -0.19 0.06 0.63 -0.75 4.35 4.10 3n0tD1 LEU 129 HB2 -2.04 -0.04 0.02 -0.04 1.64 -0.46 3n0tD1 LEU 129 HB3 -0.75 0.23 0.21 -0.04 1.64 1.29 3n0tD1 LEU 129 HG -0.07 -0.07 -0.14 -0.04 1.64 1.32 3n0tD1 LEU 129 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 3n0tD1 LEU 129 HD23 -0.44 0.04 0.05 -0.04 0.89 0.49 3n0tD1 THR 130 H 0.12 0.30 0.19 -0.55 8.28 8.35 3n0tD1 THR 130 HA 0.13 0.20 0.55 -0.75 4.39 4.51 3n0tD1 THR 130 HB 0.16 -0.11 0.16 -0.04 4.32 4.49 3n0tD1 THR 130 HG23 0.07 0.06 -0.21 -0.04 1.22 1.10 3n0tD1 VAL 131 H 0.24 0.20 0.14 -0.55 8.24 8.27 3n0tD1 VAL 131 HA 0.33 0.13 0.48 -0.75 4.13 4.32 3n0tD1 VAL 131 HB 0.30 0.01 0.07 -0.04 2.12 2.46 3n0tD1 VAL 131 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.81 3n0tD1 VAL 131 HG23 0.36 0.02 -0.02 -0.04 0.95 1.26 3n0tD1 GLU 132 H 0.27 0.08 -0.02 -0.55 8.60 8.39 3n0tD1 GLU 132 HA 0.34 0.15 0.38 -0.75 4.29 4.41 3n0tD1 GLU 132 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.05 3n0tD1 GLU 132 HB3 -0.10 0.09 -0.04 -0.04 1.99 1.89 3n0tD1 GLU 132 HG2 0.03 0.08 -0.01 -0.04 2.34 2.40 3n0tD1 GLU 132 HG3 0.24 0.08 -0.01 -0.04 2.34 2.62 3n0tD1 GLN 133 H 0.25 0.03 -0.31 -0.55 8.47 7.89 3n0tD1 GLN 133 HA 0.48 0.06 0.41 -0.75 4.36 4.55 3n0tD1 GLN 133 HB2 0.20 -0.03 0.16 -0.04 2.15 2.44 3n0tD1 GLN 133 HB3 0.26 0.13 0.09 -0.04 2.02 2.46 3n0tD1 GLN 133 HG2 0.34 -0.15 -0.01 -0.04 2.40 2.54 3n0tD1 GLN 133 HG3 0.22 0.19 0.02 -0.04 2.39 2.78 3n0tD1 GLN 133 HE21 0.28 -0.21 0.10 -0.04 6.97 7.09 3n0tD1 GLN 133 HE22 0.28 0.09 0.01 -0.04 7.69 8.03 3n0tD1 ALA 134 H 0.07 0.32 -0.16 -0.55 8.40 8.08 3n0tD1 ALA 134 HA -0.33 0.03 0.47 -0.75 4.34 3.75 3n0tD1 ALA 134 HB3 -0.49 0.04 0.14 -0.04 1.41 1.06 3n0tD1 LEU 135 H 0.01 0.47 -0.20 -0.55 8.37 8.10 3n0tD1 LEU 135 HA -0.03 0.04 0.48 -0.75 4.35 4.09 3n0tD1 LEU 135 HB2 0.25 0.05 0.09 -0.04 1.64 1.99 3n0tD1 LEU 135 HB3 0.25 0.03 -0.05 -0.04 1.64 1.83 3n0tD1 LEU 135 HG 0.14 0.05 0.00 -0.04 1.64 1.79 3n0tD1 LEU 135 HD13 0.26 -0.01 -0.18 -0.04 0.93 0.96 3n0tD1 LEU 135 HD23 0.21 -0.02 -0.04 -0.04 0.89 1.00 3n0tD1 ALA 136 H -0.00 0.47 -0.15 -0.55 8.40 8.18 3n0tD1 ALA 136 HA -0.35 0.05 0.47 -0.75 4.34 3.76 3n0tD1 ALA 136 HB3 -0.43 0.03 0.11 -0.04 1.41 1.08 3n0tD1 ASP 137 H -0.24 0.43 -0.22 -0.55 8.40 7.83 3n0tD1 ASP 137 HA 0.03 0.01 0.39 -0.75 4.63 4.31 3n0tD1 ASP 137 HB2 -0.39 0.24 0.20 -0.04 2.71 2.72 3n0tD1 ASP 137 HB3 -0.01 -0.05 -0.03 -0.04 2.70 2.57 3n0tD1 PHE 138 H -0.34 0.43 -0.17 -0.55 8.34 7.70 3n0tD1 PHE 138 HA 0.07 -0.01 0.38 -0.75 4.62 4.30 3n0tD1 PHE 138 HB2 -0.15 0.15 0.15 -0.04 3.15 3.27 3n0tD1 PHE 138 HB3 -0.07 -0.03 -0.01 -0.04 3.06 2.92 3n0tD1 PHE 138 HD2 0.06 -0.03 -0.06 -0.04 7.28 7.21 3n0tD1 PHE 138 HE2 -0.03 -0.02 -0.20 -0.04 7.38 7.09 3n0tD1 PHE 138 HZ -0.01 0.16 -0.05 -0.04 7.32 7.38 3n0tD1 ALA 139 H -0.30 0.45 -0.20 -0.55 8.40 7.81 3n0tD1 ALA 139 HA -0.38 0.04 0.42 -0.75 4.34 3.67 3n0tD1 ALA 139 HB3 -0.67 0.04 0.11 -0.04 1.41 0.85 3n0tD1 GLU 140 H -0.17 0.58 -0.07 -0.55 8.60 8.40 3n0tD1 GLU 140 HA -0.05 0.03 0.44 -0.75 4.29 3.96 3n0tD1 GLU 140 HB2 0.12 0.07 0.13 -0.04 2.09 2.37 3n0tD1 GLU 140 HB3 0.21 -0.06 0.04 -0.04 1.99 2.14 3n0tD1 GLU 140 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 3n0tD1 GLU 140 HG3 -0.15 0.21 0.07 -0.04 2.34 2.43 3n0tD1 LEU 141 H -0.10 0.51 -0.20 -0.55 8.37 8.04 3n0tD1 LEU 141 HA -1.02 0.00 0.47 -0.75 4.35 3.05 3n0tD1 LEU 141 HB2 -0.21 -0.02 0.04 -0.04 1.64 1.42 3n0tD1 LEU 141 HB3 -0.02 0.15 0.12 -0.04 1.64 1.85 3n0tD1 LEU 141 HG -0.24 0.03 -0.29 -0.04 1.64 1.09 3n0tD1 LEU 141 HD13 -1.12 -0.02 -0.05 -0.04 0.93 -0.31 3n0tD1 LEU 141 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.63 3n0tD1 LEU 142 H -0.31 0.54 -0.12 -0.55 8.37 7.94 3n0tD1 LEU 142 HA -0.30 -0.02 0.40 -0.75 4.35 3.67 3n0tD1 LEU 142 HB2 -0.44 0.11 0.22 -0.04 1.64 1.49 3n0tD1 LEU 142 HB3 -0.35 0.07 0.02 -0.04 1.64 1.34 3n0tD1 LEU 142 HG -1.14 -0.10 -0.01 -0.04 1.64 0.35 3n0tD1 LEU 142 HD13 -0.99 0.01 -0.16 -0.04 0.93 -0.25 3n0tD1 LEU 142 HD23 -0.38 0.02 -0.03 -0.04 0.89 0.46 3n0tD1 ARG 143 H -0.20 0.59 -0.02 -0.55 8.46 8.27 3n0tD1 ARG 143 HA -0.11 0.08 0.38 -0.75 4.34 3.93 3n0tD1 ARG 143 HB2 -0.09 0.09 0.14 -0.04 1.90 1.99 3n0tD1 ARG 143 HB3 -0.05 -0.05 -0.04 -0.04 1.80 1.62 3n0tD1 ARG 143 HG2 -0.07 0.02 0.05 -0.04 1.67 1.62 3n0tD1 ARG 143 HG3 -0.13 0.06 0.05 -0.04 1.67 1.61 3n0tD1 ARG 143 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 3n0tD1 ARG 143 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3n0tD1 ALA 144 H -0.20 0.32 -0.45 -0.55 8.40 7.52 3n0tD1 ALA 144 HA -0.06 -0.00 0.47 -0.75 4.34 4.00 3n0tD1 ALA 144 HB3 -0.29 0.04 0.12 -0.04 1.41 1.24 3n0tD1 LEU 145 H -0.26 0.58 -0.10 -0.55 8.37 8.05 3n0tD1 LEU 145 HA -0.14 -0.04 0.40 -0.75 4.35 3.82 3n0tD1 LEU 145 HB2 -0.20 0.15 0.15 -0.04 1.64 1.70 3n0tD1 LEU 145 HB3 -0.18 -0.04 -0.05 -0.04 1.64 1.32 3n0tD1 LEU 145 HG -0.43 0.10 -0.01 -0.04 1.64 1.26 3n0tD1 LEU 145 HD13 -0.23 -0.02 -0.14 -0.04 0.93 0.50 3n0tD1 LEU 145 HD23 -0.21 -0.03 -0.06 -0.04 0.89 0.55 3n0tD1 ARG 146 H -0.11 0.58 -0.13 -0.55 8.46 8.24 3n0tD1 ARG 146 HA -0.01 0.00 0.14 -0.75 4.34 3.72 3n0tD1 ARG 146 HB2 -0.05 0.10 0.06 -0.04 1.90 1.97 3n0tD1 ARG 146 HB3 -0.01 -0.12 -0.19 -0.04 1.80 1.44 3n0tD1 ARG 146 HG2 -0.03 0.05 -0.01 -0.04 1.67 1.63 3n0tD1 ARG 146 HG3 -0.10 0.09 0.03 -0.04 1.67 1.66 3n0tD1 ARG 146 HD2 -0.07 -0.08 0.01 -0.04 3.22 3.04 3n0tD1 ARG 146 HD3 -0.02 0.04 0.10 -0.04 3.22 3.30 3n0tD1 ARG 147 H -0.04 0.32 -0.47 -0.55 8.46 7.72 3n0tD1 ARG 147 HA 0.01 -0.00 0.41 -0.75 4.34 4.01 3n0tD1 ARG 147 HB2 -0.01 0.14 0.23 -0.04 1.90 2.22 3n0tD1 ARG 147 HB3 0.02 -0.06 0.00 -0.04 1.80 1.72 3n0tD1 ARG 147 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 3n0tD1 ARG 147 HG3 -0.01 0.26 0.09 -0.04 1.67 1.97 3n0tD1 ARG 147 HD2 0.02 -0.05 0.00 -0.04 3.22 3.16 3n0tD1 ARG 147 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 3n0tD1 ASP 148 H -0.00 0.58 0.09 -0.55 8.40 8.52 3n0tD1 ASP 148 HA 0.04 0.01 0.42 -0.75 4.63 4.35 3n0tD1 ASP 148 HB2 0.02 0.05 0.10 -0.04 2.71 2.83 3n0tD1 ASP 148 HB3 0.05 -0.06 0.05 -0.04 2.70 2.71 3n0tD1 LEU 149 H 0.03 0.55 -0.20 -0.55 8.37 8.20 3n0tD1 LEU 149 HA 0.12 0.07 0.56 -0.75 4.35 4.35 3n0tD1 LEU 149 HB2 0.03 0.29 -0.00 -0.04 1.64 1.91 3n0tD1 LEU 149 HB3 0.27 -0.05 0.02 -0.04 1.64 1.84 3n0tD1 LEU 149 HG 0.11 -0.03 -0.01 -0.04 1.64 1.67 3n0tD1 LEU 149 HD13 0.02 0.00 -0.12 -0.04 0.93 0.80 3n0tD1 LEU 149 HD23 -0.29 -0.02 -0.08 -0.04 0.89 0.46 3n0tD1 GLY 150 H 0.07 0.30 -0.52 -0.55 8.43 7.73 3n0tD1 GLY 150 HA2 0.05 0.05 0.37 -0.51 4.01 3.98 3n0tD1 GLY 150 HA3 0.06 -0.03 0.36 -0.51 4.01 3.90 3n0tD1 ALA 151 H 0.09 0.60 -0.07 -0.55 8.40 8.47 3n0tD1 ALA 151 HA 0.13 0.11 0.72 -0.75 4.34 4.55 3n0tD1 ALA 151 HB3 0.36 0.02 -0.01 -0.04 1.41 1.74 3n0tD1 GLN 152 H 0.05 0.16 -0.10 -0.55 8.47 8.03 3n0tD1 GLN 152 HA 0.02 0.07 0.35 -0.75 4.36 4.04 3n0tD1 GLN 152 HB2 0.03 -0.03 0.05 -0.04 2.15 2.15 3n0tD1 GLN 152 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 3n0tD1 GLN 152 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 3n0tD1 GLN 152 HG3 0.01 0.01 -0.08 -0.04 2.39 2.29 3n0tD1 GLN 152 HE21 0.03 0.04 0.06 -0.04 6.97 7.06 3n0tD1 GLN 152 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.63 3n0tD1 ASP 153 H 0.04 0.02 -0.26 -0.55 8.40 7.66 3n0tD1 ASP 153 HA 0.03 0.23 0.64 -0.75 4.63 4.77 3n0tD1 ALA 154 H 0.07 0.31 -0.43 -0.55 8.40 7.80 3n0tD1 ALA 154 HA 0.10 0.12 0.45 -0.75 4.34 4.25 3n0tD1 ALA 154 HB3 0.20 0.01 0.04 -0.04 1.41 1.62 3n0tD1 PRO 155 HA 0.02 0.14 0.53 -0.51 4.44 4.62 3n0tD1 PRO 155 HB2 0.09 -0.06 0.01 -0.04 2.28 2.27 3n0tD1 PRO 155 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 3n0tD1 PRO 155 HG2 0.08 0.03 0.10 -0.04 2.03 2.20 3n0tD1 PRO 155 HG3 0.06 0.12 0.03 -0.04 2.03 2.20 3n0tD1 PRO 155 HD2 0.11 -0.01 0.11 -0.04 3.68 3.85 3n0tD1 PRO 155 HD3 0.08 0.21 0.23 -0.04 3.65 4.13 3n0tD1 ALA 156 H -0.02 0.22 0.24 -0.55 8.40 8.30 3n0tD1 ALA 156 HA 0.08 0.17 1.10 -0.75 4.34 4.94 3n0tD1 ALA 156 HB3 -0.09 0.05 0.13 -0.04 1.41 1.46 3n0tD1 ILE 157 H 0.16 0.71 0.38 -0.55 8.25 8.95 3n0tD1 ILE 157 HA -0.10 0.16 0.90 -0.75 4.18 4.38 3n0tD1 ILE 157 HB 0.03 -0.02 0.08 -0.04 1.89 1.94 3n0tD1 ILE 157 HG12 0.21 0.00 -0.36 -0.04 1.49 1.30 3n0tD1 ILE 157 HG13 0.20 0.01 -0.13 -0.04 1.21 1.25 3n0tD1 ILE 157 HG23 -0.46 -0.02 -0.23 -0.04 0.93 0.18 3n0tD1 ILE 157 HD13 0.23 0.01 -0.19 -0.04 0.88 0.89 3n0tD1 ALA 158 H -0.24 0.69 0.37 -0.55 8.40 8.67 3n0tD1 ALA 158 HA -0.07 0.25 0.83 -0.75 4.34 4.59 3n0tD1 ALA 158 HB3 -0.23 -0.01 0.15 -0.04 1.41 1.28 3n0tD1 PHE 159 H -0.12 0.68 0.53 -0.55 8.34 8.87 3n0tD1 PHE 159 HA -0.26 0.16 0.92 -0.75 4.62 4.69 3n0tD1 PHE 159 HB2 -0.28 0.04 -0.02 -0.04 3.15 2.84 3n0tD1 PHE 159 HB3 -0.17 -0.09 -0.03 -0.04 3.06 2.73 3n0tD1 PHE 159 HD2 -0.16 0.05 -0.08 -0.04 7.28 7.04 3n0tD1 PHE 159 HE2 -0.73 0.02 -0.08 -0.04 7.38 6.55 3n0tD1 PHE 159 HZ -1.19 0.04 -0.12 -0.04 7.32 6.01 3n0tD1 GLY 160 H -0.26 0.39 0.26 -0.55 8.43 8.28 3n0tD1 GLY 160 HA2 -1.37 -0.00 0.37 -0.51 4.01 2.49 3n0tD1 GLY 160 HA3 -0.65 0.31 0.06 -0.51 4.01 3.23 3n0tD1 GLY 161 H -0.33 0.21 0.07 -0.55 8.43 7.83 3n0tD1 GLY 161 HA2 -0.30 0.42 0.87 -0.51 4.01 4.49 3n0tD1 GLY 161 HA3 -0.72 0.06 0.25 -0.51 4.01 3.09 3n0tD1 SER 162 H -0.09 0.46 0.16 -0.55 8.46 8.44 3n0tD1 SER 162 HA -0.02 0.31 0.43 -0.75 4.49 4.45 3n0tD1 SER 162 HB2 0.18 0.02 -0.31 -0.04 3.95 3.80 3n0tD1 SER 162 HB3 -0.08 -0.28 0.36 -0.04 3.93 3.90 3n0tD1 TYR 163 H -0.12 0.18 0.22 -0.55 8.29 8.02 3n0tD1 TYR 163 HA -0.15 0.08 0.47 -0.75 4.56 4.20 3n0tD1 TYR 163 HB2 -0.30 0.08 0.13 -0.04 3.06 2.92 3n0tD1 TYR 163 HB3 -0.39 -0.07 0.19 -0.04 2.98 2.67 3n0tD1 TYR 163 HD2 -0.08 -0.13 0.03 -0.04 7.15 6.94 3n0tD1 TYR 163 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.75 3n0tD1 GLY 164 H -0.27 0.28 -0.09 -0.55 8.43 7.80 3n0tD1 GLY 164 HA2 -0.47 0.20 0.34 -0.51 4.01 3.57 3n0tD1 GLY 164 HA3 -0.44 0.05 0.30 -0.51 4.01 3.41 3n0tD1 GLY 165 H -0.27 0.27 -1.12 -0.55 8.43 6.77 3n0tD1 GLY 165 HA2 -0.30 0.12 0.22 -0.51 4.01 3.55 3n0tD1 GLY 165 HA3 -0.20 0.13 -0.09 -0.51 4.01 3.33 3n0tD1 MET 166 H -0.27 0.29 -0.28 -0.55 8.47 7.66 3n0tD1 MET 166 HA -0.49 0.05 0.32 -0.75 4.52 3.64 3n0tD1 MET 166 HB2 -0.25 0.17 0.12 -0.04 2.15 2.15 3n0tD1 MET 166 HB3 -0.65 0.03 -0.06 -0.04 2.03 1.30 3n0tD1 MET 166 HG2 -0.08 -0.02 -0.23 -0.04 2.63 2.26 3n0tD1 MET 166 HG3 -0.11 0.02 -0.07 -0.04 2.56 2.36 3n0tD1 MET 166 HE3 0.32 0.02 -0.08 -0.04 2.10 2.33 3n0tD1 LEU 167 H -0.48 0.48 -0.17 -0.55 8.37 7.66 3n0tD1 LEU 167 HA -0.23 -0.01 0.26 -0.75 4.35 3.63 3n0tD1 LEU 167 HB2 -0.34 0.15 0.08 -0.04 1.64 1.49 3n0tD1 LEU 167 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.53 3n0tD1 LEU 167 HG -0.68 0.03 0.01 -0.04 1.64 0.95 3n0tD1 LEU 167 HD13 -0.38 -0.02 -0.16 -0.04 0.93 0.33 3n0tD1 LEU 167 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 3n0tD1 SER 168 H -0.36 0.43 -0.35 -0.55 8.46 7.63 3n0tD1 SER 168 HA -0.25 0.01 0.30 -0.75 4.49 3.79 3n0tD1 SER 168 HB2 -0.35 0.06 -0.02 -0.04 3.95 3.60 3n0tD1 SER 168 HB3 -0.32 -0.00 -0.37 -0.04 3.93 3.20 3n0tD1 ALA 169 H -0.34 0.41 -0.27 -0.55 8.40 7.66 3n0tD1 ALA 169 HA -0.27 0.05 0.35 -0.75 4.34 3.72 3n0tD1 ALA 169 HB3 -0.20 0.02 0.07 -0.04 1.41 1.27 3n0tD1 TYR 170 H -0.34 0.60 -0.06 -0.55 8.29 7.94 3n0tD1 TYR 170 HA -0.18 0.04 0.35 -0.75 4.56 4.01 3n0tD1 TYR 170 HB2 -0.20 0.04 0.00 -0.04 3.06 2.86 3n0tD1 TYR 170 HB3 -0.14 -0.03 -0.02 -0.04 2.98 2.74 3n0tD1 TYR 170 HD2 -0.42 -0.02 -0.12 -0.04 7.15 6.55 3n0tD1 TYR 170 HE2 -0.23 -0.01 -0.07 -0.04 6.85 6.50 3n0tD1 LEU 171 H -0.01 0.61 -0.20 -0.55 8.37 8.22 3n0tD1 LEU 171 HA 0.26 -0.02 0.45 -0.75 4.35 4.28 3n0tD1 LEU 171 HB2 0.05 -0.01 0.05 -0.04 1.64 1.69 3n0tD1 LEU 171 HB3 -0.08 0.13 0.05 -0.04 1.64 1.70 3n0tD1 LEU 171 HG -0.09 0.06 -0.12 -0.04 1.64 1.45 3n0tD1 LEU 171 HD13 -0.09 -0.03 0.00 -0.04 0.93 0.78 3n0tD1 LEU 171 HD23 -0.22 -0.02 -0.11 -0.04 0.89 0.51 3n0tD1 ARG 172 H -0.10 0.32 -0.32 -0.55 8.46 7.81 3n0tD1 ARG 172 HA -0.09 0.12 0.35 -0.75 4.34 3.97 3n0tD1 ARG 172 HB2 -0.24 -0.05 -0.12 -0.04 1.90 1.45 3n0tD1 ARG 172 HB3 -0.20 0.03 0.11 -0.04 1.80 1.70 3n0tD1 ARG 172 HG2 -0.36 0.08 -0.06 -0.04 1.67 1.28 3n0tD1 ARG 172 HG3 -0.17 -0.05 -0.23 -0.04 1.67 1.18 3n0tD1 ARG 172 HD2 -0.15 0.00 0.02 -0.04 3.22 3.04 3n0tD1 ARG 172 HD3 -0.33 -0.12 -0.34 -0.04 3.22 2.39 3n0tD1 MET 173 H -0.07 0.54 0.00 -0.55 8.47 8.40 3n0tD1 MET 173 HA 0.04 -0.01 0.37 -0.75 4.52 4.17 3n0tD1 MET 173 HB2 -0.22 -0.01 0.17 -0.04 2.15 2.04 3n0tD1 MET 173 HB3 -0.73 -0.02 -0.03 -0.04 2.03 1.21 3n0tD1 MET 173 HG2 -0.40 -0.08 -0.02 -0.04 2.63 2.10 3n0tD1 MET 173 HG3 -0.13 0.03 0.02 -0.04 2.56 2.44 3n0tD1 MET 173 HE3 -1.12 0.03 -0.04 -0.04 2.10 0.93 3n0tD1 LYS 174 H 0.03 0.57 -0.13 -0.55 8.42 8.34 3n0tD1 LYS 174 HA -0.01 0.07 0.48 -0.75 4.32 4.10 3n0tD1 LYS 174 HB2 0.11 0.09 0.06 -0.04 1.87 2.09 3n0tD1 LYS 174 HB3 -0.31 -0.09 -0.00 -0.04 1.79 1.35 3n0tD1 LYS 174 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 3n0tD1 LYS 174 HG3 0.17 -0.12 -0.02 -0.04 1.46 1.46 3n0tD1 LYS 174 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 3n0tD1 LYS 174 HD3 0.13 0.04 -0.07 -0.04 1.68 1.74 3n0tD1 LYS 174 HE2 0.07 -0.02 0.04 -0.04 2.99 3.04 3n0tD1 LYS 174 HE3 -0.19 0.04 0.05 -0.04 2.99 2.85 3n0tD1 TYR 175 H 0.15 0.45 -0.25 -0.55 8.29 8.09 3n0tD1 TYR 175 HA 0.23 0.10 0.80 -0.75 4.56 4.93 3n0tD1 TYR 175 HB2 -0.05 0.15 0.22 -0.04 3.06 3.34 3n0tD1 TYR 175 HB3 -0.10 -0.12 0.20 -0.04 2.98 2.92 3n0tD1 TYR 175 HD2 0.12 0.02 -0.01 -0.04 7.15 7.23 3n0tD1 TYR 175 HE2 0.09 -0.05 -0.10 -0.04 6.85 6.75 3n0tD1 PRO 176 HA -0.01 0.26 0.53 -0.51 4.44 4.71 3n0tD1 PRO 176 HB2 0.01 -0.05 0.07 -0.04 2.28 2.27 3n0tD1 PRO 176 HB3 -0.00 0.17 0.16 -0.04 2.02 2.31 3n0tD1 PRO 176 HG2 0.07 -0.09 -0.01 -0.04 2.03 1.95 3n0tD1 PRO 176 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 3n0tD1 PRO 176 HD2 0.08 0.07 -0.22 -0.04 3.68 3.57 3n0tD1 PRO 176 HD3 0.06 0.33 -0.37 -0.04 3.65 3.63 3n0tD1 HIS 177 H 0.51 0.03 -0.47 -0.55 8.41 7.93 3n0tD1 HIS 177 HA -0.01 0.16 0.56 -0.75 4.63 4.59 3n0tD1 HIS 177 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 3n0tD1 HIS 177 HB3 0.01 -0.02 0.02 -0.04 3.20 3.16 3n0tD1 HIS 177 HD2 0.02 -0.01 -0.06 -0.04 6.97 6.88 3n0tD1 HIS 177 HE1 0.24 0.02 0.04 -0.04 7.75 8.00 3n0tD1 LEU 178 H -0.18 0.42 -0.11 -0.55 8.37 7.94 3n0tD1 LEU 178 HA -0.23 0.20 0.87 -0.75 4.35 4.44 3n0tD1 LEU 178 HB2 -0.27 0.06 0.08 -0.04 1.64 1.47 3n0tD1 LEU 178 HB3 -0.30 -0.07 0.07 -0.04 1.64 1.30 3n0tD1 LEU 178 HG -1.13 -0.07 -0.10 -0.04 1.64 0.31 3n0tD1 LEU 178 HD13 -0.24 0.00 0.04 -0.04 0.93 0.69 3n0tD1 LEU 178 HD23 -0.34 0.04 -0.15 -0.04 0.89 0.40 3n0tD1 VAL 179 H -0.12 0.34 0.08 -0.55 8.24 8.00 3n0tD1 VAL 179 HA -0.14 0.10 0.86 -0.75 4.13 4.20 3n0tD1 VAL 179 HB -0.17 -0.01 -0.02 -0.04 2.12 1.87 3n0tD1 VAL 179 HG13 -0.26 -0.03 -0.24 -0.04 0.97 0.40 3n0tD1 VAL 179 HG23 -0.16 0.03 -0.20 -0.04 0.95 0.58 3n0tD1 ALA 180 H -0.10 0.63 0.34 -0.55 8.40 8.72 3n0tD1 ALA 180 HA -0.13 0.18 0.59 -0.75 4.34 4.21 3n0tD1 ALA 180 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 3n0tD1 GLY 181 H -0.27 0.19 0.13 -0.55 8.43 7.94 3n0tD1 GLY 181 HA2 -1.00 0.31 0.59 -0.51 4.01 3.41 3n0tD1 GLY 181 HA3 -1.21 -0.06 0.36 -0.51 4.01 2.59 3n0tD1 ALA 182 H -0.99 0.49 0.28 -0.55 8.40 7.64 3n0tD1 ALA 182 HA -0.34 0.23 0.85 -0.75 4.34 4.32 3n0tD1 ALA 182 HB3 -0.33 -0.02 -0.17 -0.04 1.41 0.85 3n0tD1 LEU 183 H -0.42 0.76 0.27 -0.55 8.37 8.43 3n0tD1 LEU 183 HA -0.08 0.05 0.86 -0.75 4.35 4.43 3n0tD1 LEU 183 HB2 -0.21 0.03 0.07 -0.04 1.64 1.48 3n0tD1 LEU 183 HB3 -0.49 0.03 0.27 -0.04 1.64 1.41 3n0tD1 LEU 183 HG -0.04 -0.08 -0.16 -0.04 1.64 1.32 3n0tD1 LEU 183 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.79 3n0tD1 LEU 183 HD23 0.28 -0.01 -0.08 -0.04 0.89 1.04 3n0tD1 ALA 184 H -0.26 0.59 0.22 -0.55 8.40 8.40 3n0tD1 ALA 184 HA -0.24 0.10 0.78 -0.75 4.34 4.22 3n0tD1 ALA 184 HB3 -0.34 -0.01 0.08 -0.04 1.41 1.09 3n0tD1 ALA 185 H -0.15 0.78 0.26 -0.55 8.40 8.74 3n0tD1 ALA 185 HA -0.01 0.05 0.88 -0.75 4.34 4.51 3n0tD1 ALA 185 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 3n0tD1 SER 186 H 0.03 0.65 0.34 -0.55 8.46 8.93 3n0tD1 SER 186 HA 0.04 0.14 0.43 -0.75 4.49 4.34 3n0tD1 SER 186 HB2 -0.21 0.01 0.03 -0.04 3.95 3.75 3n0tD1 SER 186 HB3 -0.27 0.01 0.24 -0.04 3.93 3.87 3n0tD1 ALA 187 H 0.06 0.23 -0.21 -0.55 8.40 7.93 3n0tD1 ALA 187 HA -0.05 0.25 0.59 -0.75 4.34 4.37 3n0tD1 ALA 187 HB3 0.00 -0.01 -0.25 -0.04 1.41 1.11 3n0tD1 PRO 188 HA 0.13 0.09 0.00 -0.51 4.44 4.16 3n0tD1 PRO 188 HB2 0.37 -0.03 0.15 -0.04 2.28 2.73 3n0tD1 PRO 188 HB3 0.41 0.12 -0.03 -0.04 2.02 2.48 3n0tD1 PRO 188 HG2 -0.08 0.02 0.01 -0.04 2.03 1.95 3n0tD1 PRO 188 HG3 -0.48 0.03 0.01 -0.04 2.03 1.54 3n0tD1 PRO 188 HD2 -0.11 0.07 -0.02 -0.04 3.68 3.59 3n0tD1 PRO 188 HD3 -0.08 0.28 0.09 -0.04 3.65 3.89 3n0tD1 VAL 189 H 0.01 0.54 0.09 -0.55 8.24 8.33 3n0tD1 VAL 189 HA 0.10 -0.01 0.17 -0.75 4.13 3.64 3n0tD1 VAL 189 HB 0.08 0.11 0.02 -0.04 2.12 2.29 3n0tD1 VAL 189 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 3n0tD1 VAL 189 HG23 -0.24 0.01 -0.01 -0.04 0.95 0.67 3n0tD1 LEU 190 H 0.04 0.28 -0.02 -0.55 8.37 8.13 3n0tD1 LEU 190 HA 0.05 0.02 0.45 -0.75 4.35 4.12 3n0tD1 LEU 190 HB2 0.08 0.13 -0.08 -0.04 1.64 1.72 3n0tD1 LEU 190 HB3 0.05 -0.06 -0.11 -0.04 1.64 1.48 3n0tD1 LEU 190 HG -0.03 -0.09 -0.22 -0.04 1.64 1.27 3n0tD1 LEU 190 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 3n0tD1 LEU 190 HD23 -0.00 -0.01 -0.28 -0.04 0.89 0.57 3n0tD1 ALA 191 H 0.17 0.54 0.10 -0.55 8.40 8.67 3n0tD1 ALA 191 HA 0.15 0.18 0.38 -0.75 4.34 4.31 3n0tD1 ALA 191 HB3 0.45 -0.02 0.13 -0.04 1.41 1.94 3n0tD1 VAL 192 H 0.17 0.57 -0.10 -0.55 8.24 8.32 3n0tD1 VAL 192 HA 0.12 0.30 0.40 -0.75 4.13 4.19 3n0tD1 VAL 192 HB 0.13 -0.09 0.02 -0.04 2.12 2.14 3n0tD1 VAL 192 HG13 0.15 -0.00 -0.05 -0.04 0.97 1.03 3n0tD1 VAL 192 HG23 0.15 0.06 -0.15 -0.04 0.95 0.97 3n0tD1 ALA 193 H 0.09 0.34 -0.44 -0.55 8.40 7.84 3n0tD1 ALA 193 HA 0.05 -0.02 0.55 -0.75 4.34 4.17 3n0tD1 ALA 193 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 3n0tD1 GLY 194 H 0.03 0.52 -0.25 -0.55 8.43 8.18 3n0tD1 GLY 194 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 3n0tD1 GLY 194 HA3 -0.00 0.04 0.56 -0.51 4.01 4.09 3n0tD1 LEU 195 H 0.04 0.38 -0.04 -0.55 8.37 8.20 3n0tD1 LEU 195 HA 0.03 0.09 0.73 -0.75 4.35 4.44 3n0tD1 LEU 195 HB2 0.05 -0.02 -0.07 -0.04 1.64 1.56 3n0tD1 LEU 195 HB3 0.04 -0.07 -0.01 -0.04 1.64 1.55 3n0tD1 LEU 195 HG 0.04 0.06 -0.20 -0.04 1.64 1.49 3n0tD1 LEU 195 HD13 0.04 -0.01 0.02 -0.04 0.93 0.95 3n0tD1 LEU 195 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 3n0tD1 GLY 196 H 0.03 0.08 0.11 -0.55 8.43 8.11 3n0tD1 GLY 196 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 3n0tD1 GLY 196 HA3 0.07 0.15 0.54 -0.51 4.01 4.26 3n0tD1 ASP 197 H 0.07 0.13 0.13 -0.55 8.40 8.19 3n0tD1 ASP 197 HA 0.06 0.06 0.44 -0.75 4.63 4.43 3n0tD1 ASP 197 HB2 0.06 0.08 0.14 -0.04 2.71 2.95 3n0tD1 ASP 197 HB3 0.09 -0.03 0.14 -0.04 2.70 2.86 3n0tD1 SER 198 H 0.06 0.19 0.22 -0.55 8.46 8.38 3n0tD1 SER 198 HA 0.01 0.19 0.39 -0.75 4.49 4.33 3n0tD1 SER 198 HB2 0.05 0.27 0.26 -0.04 3.95 4.49 3n0tD1 SER 198 HB3 0.02 0.05 0.19 -0.04 3.93 4.15 3n0tD1 ASN 199 H 0.14 0.01 -0.42 -0.55 8.53 7.71 3n0tD1 ASN 199 HA 0.21 0.24 0.72 -0.75 4.76 5.18 3n0tD1 ASN 199 HB2 0.08 0.01 -0.02 -0.04 2.88 2.90 3n0tD1 ASN 199 HB3 0.08 -0.00 0.02 -0.04 2.79 2.85 3n0tD1 ASN 199 HD21 0.04 0.03 -0.06 -0.04 7.03 7.00 3n0tD1 ASN 199 HD22 0.04 0.03 -0.04 -0.04 7.74 7.74 3n0tD1 GLN 200 H 0.21 0.48 -0.19 -0.55 8.47 8.43 3n0tD1 GLN 200 HA 0.03 0.03 0.40 -0.75 4.36 4.06 3n0tD1 GLN 200 HB2 0.10 -0.06 0.11 -0.04 2.15 2.26 3n0tD1 GLN 200 HB3 0.23 0.18 0.10 -0.04 2.02 2.49 3n0tD1 GLN 200 HG2 -0.02 -0.06 -0.08 -0.04 2.40 2.20 3n0tD1 GLN 200 HG3 0.06 0.07 -0.05 -0.04 2.39 2.43 3n0tD1 GLN 200 HE21 -0.12 0.17 -0.05 -0.04 6.97 6.93 3n0tD1 GLN 200 HE22 -0.14 -0.07 -0.19 -0.04 7.69 7.24 3n0tD1 PHE 201 H -0.26 0.20 -0.14 -0.55 8.34 7.58 3n0tD1 PHE 201 HA -0.65 0.19 0.40 -0.75 4.62 3.81 3n0tD1 PHE 201 HB2 -2.29 0.04 0.02 -0.04 3.15 0.88 3n0tD1 PHE 201 HB3 -1.70 0.01 -0.00 -0.04 3.06 1.33 3n0tD1 PHE 201 HD2 -1.92 0.03 -0.23 -0.04 7.28 5.11 3n0tD1 PHE 201 HE2 -1.73 -0.02 -0.12 -0.04 7.38 5.47 3n0tD1 PHE 201 HZ -0.60 0.06 -0.01 -0.04 7.32 6.73 3n0tD1 PHE 202 H -0.05 0.23 -0.18 -0.55 8.34 7.80 3n0tD1 PHE 202 HA -0.16 0.09 0.62 -0.75 4.62 4.42 3n0tD1 PHE 202 HB2 0.06 0.24 0.15 -0.04 3.15 3.55 3n0tD1 PHE 202 HB3 0.24 -0.12 0.09 -0.04 3.06 3.22 3n0tD1 PHE 202 HD2 -0.07 0.09 -0.18 -0.04 7.28 7.08 3n0tD1 PHE 202 HE2 -0.10 0.07 -0.21 -0.04 7.38 7.10 3n0tD1 PHE 202 HZ -0.07 0.13 -0.25 -0.04 7.32 7.09 3n0tD1 ARG 203 H -0.00 0.38 -0.15 -0.55 8.46 8.14 3n0tD1 ARG 203 HA -0.02 0.13 0.57 -0.75 4.34 4.26 3n0tD1 ARG 203 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 3n0tD1 ARG 203 HB3 -0.03 0.09 0.19 -0.04 1.80 2.01 3n0tD1 ARG 203 HG2 -0.04 -0.06 -0.12 -0.04 1.67 1.40 3n0tD1 ARG 203 HG3 -0.03 0.11 0.12 -0.04 1.67 1.84 3n0tD1 ARG 203 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3n0tD1 ARG 203 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3n0tD1 ASP 204 H -0.19 0.49 -0.13 -0.55 8.40 8.02 3n0tD1 ASP 204 HA -0.12 0.02 0.48 -0.75 4.63 4.26 3n0tD1 ASP 204 HB2 -0.40 0.19 0.24 -0.04 2.71 2.70 3n0tD1 ASP 204 HB3 -0.24 -0.05 0.06 -0.04 2.70 2.43 3n0tD1 VAL 205 H -0.32 0.36 -0.14 -0.55 8.24 7.59 3n0tD1 VAL 205 HA -0.10 0.06 0.42 -0.75 4.13 3.75 3n0tD1 VAL 205 HB 0.19 0.04 0.17 -0.04 2.12 2.48 3n0tD1 VAL 205 HG13 0.40 0.01 -0.19 -0.04 0.97 1.15 3n0tD1 VAL 205 HG23 -0.70 0.07 0.03 -0.04 0.95 0.30 3n0tD1 THR 206 H 0.01 0.55 -0.08 -0.55 8.28 8.21 3n0tD1 THR 206 HA -0.11 -0.01 0.40 -0.75 4.39 3.92 3n0tD1 THR 206 HB -0.10 0.28 0.22 -0.04 4.32 4.67 3n0tD1 THR 206 HG23 -0.19 -0.00 -0.05 -0.04 1.22 0.93 3n0tD1 ALA 207 H -0.05 0.50 -0.19 -0.55 8.40 8.11 3n0tD1 ALA 207 HA -0.03 -0.03 0.38 -0.75 4.34 3.91 3n0tD1 ALA 207 HB3 -0.05 0.07 0.12 -0.04 1.41 1.51 3n0tD1 ASP 208 H -0.03 0.54 -0.20 -0.55 8.40 8.16 3n0tD1 ASP 208 HA -0.11 0.00 0.39 -0.75 4.63 4.16 3n0tD1 ASP 208 HB2 -0.05 0.20 0.20 -0.04 2.71 3.02 3n0tD1 ASP 208 HB3 -0.25 -0.06 0.08 -0.04 2.70 2.43 3n0tD1 PHE 209 H 0.21 0.37 -0.23 -0.55 8.34 8.14 3n0tD1 PHE 209 HA 0.00 0.06 0.58 -0.75 4.62 4.51 3n0tD1 PHE 209 HB2 -0.01 0.08 0.11 -0.04 3.15 3.28 3n0tD1 PHE 209 HB3 0.03 -0.06 -0.02 -0.04 3.06 2.97 3n0tD1 PHE 209 HD2 0.09 0.15 0.01 -0.04 7.28 7.49 3n0tD1 PHE 209 HE2 0.11 0.05 0.02 -0.04 7.38 7.52 3n0tD1 PHE 209 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 3n0tD1 GLU 210 H 0.06 0.47 -0.06 -0.55 8.60 8.52 3n0tD1 GLU 210 HA 0.02 -0.02 0.30 -0.75 4.29 3.84 3n0tD1 GLU 210 HB2 -0.01 0.01 0.02 -0.04 2.09 2.06 3n0tD1 GLU 210 HB3 -0.01 0.10 0.16 -0.04 1.99 2.20 3n0tD1 GLU 210 HG2 -0.03 -0.03 -0.06 -0.04 2.34 2.19 3n0tD1 GLU 210 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.11 3n0tD1 GLY 211 H -0.02 0.64 -0.12 -0.55 8.43 8.37 3n0tD1 GLY 211 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.75 3n0tD1 GLY 211 HA3 -0.04 0.03 0.22 -0.51 4.01 3.71 3n0tD1 GLN 212 H -0.05 0.20 -0.40 -0.55 8.47 7.66 3n0tD1 GLN 212 HA -0.04 -0.00 0.44 -0.75 4.36 4.00 3n0tD1 GLN 212 HB2 -0.12 0.01 0.07 -0.04 2.15 2.07 3n0tD1 GLN 212 HB3 -0.03 0.11 0.18 -0.04 2.02 2.24 3n0tD1 GLN 212 HG2 -0.04 -0.00 -0.14 -0.04 2.40 2.18 3n0tD1 GLN 212 HG3 0.00 -0.01 -0.15 -0.04 2.39 2.20 3n0tD1 GLN 212 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 3n0tD1 GLN 212 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 3n0tD1 SER 213 H 0.03 0.59 0.05 -0.55 8.46 8.59 3n0tD1 SER 213 HA 0.01 0.23 0.74 -0.75 4.49 4.71 3n0tD1 SER 213 HB2 0.02 0.15 -0.11 -0.04 3.95 3.96 3n0tD1 SER 213 HB3 0.05 -0.03 0.07 -0.04 3.93 3.97 3n0tD1 PRO 214 HA 0.00 0.09 0.61 -0.51 4.44 4.64 3n0tD1 PRO 214 HB2 -0.00 0.00 0.03 -0.04 2.28 2.27 3n0tD1 PRO 214 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 3n0tD1 PRO 214 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 3n0tD1 PRO 214 HG3 -0.00 0.15 0.06 -0.04 2.03 2.19 3n0tD1 PRO 214 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 3n0tD1 PRO 214 HD3 0.00 0.28 0.20 -0.04 3.65 4.09 3n0tD1 LYS 215 H 0.01 0.18 -0.15 -0.55 8.42 7.90 3n0tD1 LYS 215 HA 0.01 0.09 0.44 -0.75 4.32 4.10 3n0tD1 LYS 215 HB2 0.02 0.03 -0.00 -0.04 1.87 1.87 3n0tD1 LYS 215 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 3n0tD1 LYS 215 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 3n0tD1 LYS 215 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3n0tD1 CYS 216 H 0.04 0.15 -0.32 -0.55 8.50 7.82 3n0tD1 CYS 216 HA 0.05 0.09 0.41 -0.75 4.58 4.38 3n0tD1 CYS 216 HB2 0.09 -0.03 0.09 -0.04 2.97 3.08 3n0tD1 CYS 216 HB3 0.12 0.30 0.12 -0.04 2.97 3.47 3n0tD1 THR 217 H 0.02 0.30 -0.28 -0.55 8.28 7.78 3n0tD1 THR 217 HA -0.07 0.01 0.37 -0.75 4.39 3.95 3n0tD1 THR 217 HB -0.02 0.19 0.10 -0.04 4.32 4.54 3n0tD1 THR 217 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.99 3n0tD1 GLN 218 H -0.01 0.38 -0.19 -0.55 8.47 8.09 3n0tD1 GLN 218 HA -0.03 0.04 0.50 -0.75 4.36 4.11 3n0tD1 GLY 219 H -0.00 0.45 -0.23 -0.55 8.43 8.11 3n0tD1 GLY 219 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 3n0tD1 GLY 219 HA3 0.01 0.17 0.25 -0.51 4.01 3.93 3n0tD1 VAL 220 H -0.03 0.38 -0.27 -0.55 8.24 7.77 3n0tD1 VAL 220 HA -0.07 0.03 0.45 -0.75 4.13 3.79 3n0tD1 VAL 220 HB -0.14 0.12 0.14 -0.04 2.12 2.20 3n0tD1 VAL 220 HG13 -0.28 -0.01 -0.16 -0.04 0.97 0.48 3n0tD1 VAL 220 HG23 0.05 0.06 -0.01 -0.04 0.95 1.01 3n0tD1 ARG 221 H -0.06 0.48 -0.09 -0.55 8.46 8.24 3n0tD1 ARG 221 HA -0.01 0.14 0.46 -0.75 4.34 4.17 3n0tD1 ARG 221 HB2 -0.05 0.06 0.23 -0.04 1.90 2.10 3n0tD1 ARG 221 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.70 3n0tD1 ARG 221 HG2 -0.13 0.09 0.14 -0.04 1.67 1.72 3n0tD1 ARG 221 HG3 -0.13 0.11 0.12 -0.04 1.67 1.73 3n0tD1 ARG 221 HD2 -0.11 -0.05 -0.06 -0.04 3.22 2.95 3n0tD1 ARG 221 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.05 3n0tD1 GLU 222 H -0.02 0.60 -0.17 -0.55 8.60 8.47 3n0tD1 GLU 222 HA 0.01 0.03 0.49 -0.75 4.29 4.06 3n0tD1 ALA 223 H -0.03 0.47 -0.28 -0.55 8.40 8.00 3n0tD1 ALA 223 HA -0.00 -0.10 0.33 -0.75 4.34 3.82 3n0tD1 ALA 223 HB3 -0.12 0.07 0.06 -0.04 1.41 1.39 3n0tD1 PHE 224 H -0.04 0.65 -0.07 -0.55 8.34 8.33 3n0tD1 PHE 224 HA -0.07 -0.03 0.38 -0.75 4.62 4.15 3n0tD1 PHE 224 HB2 -0.21 0.22 0.14 -0.04 3.15 3.26 3n0tD1 PHE 224 HB3 -0.39 -0.07 0.01 -0.04 3.06 2.57 3n0tD1 PHE 224 HD2 -0.48 0.05 -0.04 -0.04 7.28 6.77 3n0tD1 PHE 224 HE2 -0.18 -0.02 -0.03 -0.04 7.38 7.11 3n0tD1 PHE 224 HZ 0.04 -0.05 -0.10 -0.04 7.32 7.17 3n0tD1 ARG 225 H 0.06 0.40 -0.37 -0.55 8.46 8.00 3n0tD1 ARG 225 HA 0.05 0.01 0.47 -0.75 4.34 4.12 3n0tD1 ARG 225 HB2 0.02 0.22 0.15 -0.04 1.90 2.25 3n0tD1 ARG 225 HB3 0.03 0.11 0.18 -0.04 1.80 2.08 3n0tD1 GLN 226 H 0.06 0.63 -0.05 -0.55 8.47 8.55 3n0tD1 GLN 226 HA 0.06 -0.00 0.39 -0.75 4.36 4.06 3n0tD1 GLN 226 HB2 0.05 0.15 0.21 -0.04 2.15 2.52 3n0tD1 GLN 226 HB3 0.07 -0.09 0.01 -0.04 2.02 1.96 3n0tD1 GLN 226 HG2 0.04 -0.04 0.06 -0.04 2.40 2.42 3n0tD1 GLN 226 HG3 0.04 0.14 0.10 -0.04 2.39 2.62 3n0tD1 GLN 226 HE21 0.03 -0.05 0.02 -0.04 6.97 6.92 3n0tD1 GLN 226 HE22 0.02 0.05 0.00 -0.04 7.69 7.73 3n0tD1 ILE 227 H 0.13 0.49 -0.20 -0.55 8.25 8.12 3n0tD1 ILE 227 HA 0.15 0.00 0.46 -0.75 4.18 4.03 3n0tD1 ILE 227 HB 0.36 0.08 0.10 -0.04 1.89 2.39 3n0tD1 ILE 227 HG12 0.05 -0.06 0.01 -0.04 1.49 1.44 3n0tD1 ILE 227 HG13 0.06 0.11 0.04 -0.04 1.21 1.38 3n0tD1 ILE 227 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 3n0tD1 ILE 227 HD13 -0.16 -0.01 -0.09 -0.04 0.88 0.58 3n0tD1 LYS 228 H 0.29 0.49 -0.12 -0.55 8.42 8.53 3n0tD1 LYS 228 HA 0.17 -0.04 0.38 -0.75 4.32 4.08 3n0tD1 LYS 228 HB2 0.36 0.00 0.14 -0.04 1.87 2.33 3n0tD1 LYS 228 HB3 0.16 0.17 0.24 -0.04 1.79 2.32 3n0tD1 LYS 228 HG2 0.11 0.01 -0.20 -0.04 1.46 1.33 3n0tD1 LYS 228 HG3 0.14 -0.07 0.01 -0.04 1.46 1.50 3n0tD1 LYS 228 HD2 0.09 -0.04 0.01 -0.04 1.69 1.71 3n0tD1 LYS 228 HD3 0.06 0.06 0.03 -0.04 1.68 1.78 3n0tD1 LYS 228 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 3n0tD1 LYS 228 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 3n0tD1 ASP 229 H 0.11 0.67 -0.10 -0.55 8.40 8.54 3n0tD1 ASP 229 HA 0.08 0.00 0.38 -0.75 4.63 4.33 3n0tD1 ASP 229 HB2 0.06 0.08 0.12 -0.04 2.71 2.92 3n0tD1 ASP 229 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 3n0tD1 LEU 230 H 0.11 0.52 -0.18 -0.55 8.37 8.28 3n0tD1 LEU 230 HA 0.02 0.00 0.45 -0.75 4.35 4.06 3n0tD1 LEU 230 HB2 0.13 0.14 0.18 -0.04 1.64 2.06 3n0tD1 LEU 230 HB3 0.06 0.03 0.02 -0.04 1.64 1.71 3n0tD1 LEU 230 HG 0.06 0.11 0.09 -0.04 1.64 1.87 3n0tD1 LEU 230 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 3n0tD1 LEU 230 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 3n0tD1 PHE 231 H 0.28 0.49 -0.24 -0.55 8.34 8.31 3n0tD1 PHE 231 HA 0.02 -0.03 0.35 -0.75 4.62 4.20 3n0tD1 PHE 231 HB2 0.05 0.22 0.14 -0.04 3.15 3.52 3n0tD1 PHE 231 HB3 0.08 0.02 -0.02 -0.04 3.06 3.11 3n0tD1 PHE 231 HD2 0.12 0.05 -0.12 -0.04 7.28 7.28 3n0tD1 PHE 231 HE2 -0.01 0.03 -0.21 -0.04 7.38 7.14 3n0tD1 PHE 231 HZ -0.08 -0.14 -0.15 -0.04 7.32 6.91 3n0tD1 LEU 232 H 0.15 0.50 -0.06 -0.55 8.37 8.42 3n0tD1 LEU 232 HA 0.10 0.00 0.36 -0.75 4.35 4.06 3n0tD1 GLN 233 H -0.02 0.31 -0.33 -0.55 8.47 7.89 3n0tD1 GLN 233 HA -0.05 0.08 0.53 -0.75 4.36 4.16 3n0tD1 GLN 233 HB2 -0.06 0.02 0.12 -0.04 2.15 2.19 3n0tD1 GLN 233 HB3 -0.07 -0.05 0.06 -0.04 2.02 1.93 3n0tD1 GLN 233 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.35 3n0tD1 GLN 233 HG3 -0.00 0.11 0.05 -0.04 2.39 2.51 3n0tD1 GLN 233 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3n0tD1 GLN 233 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 3n0tD1 GLY 234 H -0.29 0.29 -0.44 -0.55 8.43 7.45 3n0tD1 GLY 234 HA2 -1.01 0.08 0.32 -0.51 4.01 2.89 3n0tD1 GLY 234 HA3 -0.36 0.12 0.67 -0.51 4.01 3.93 3n0tD1 ALA 235 H -0.30 0.40 -0.03 -0.55 8.40 7.93 3n0tD1 ALA 235 HA -0.20 0.07 0.59 -0.75 4.34 4.05 3n0tD1 ALA 235 HB3 -0.08 0.01 0.16 -0.04 1.41 1.45 3n0tD1 TYR 236 H -0.52 0.55 -0.15 -0.55 8.29 7.62 3n0tD1 TYR 236 HA -0.27 0.04 0.33 -0.75 4.56 3.92 3n0tD1 TYR 236 HB2 -0.15 0.00 0.15 -0.04 3.06 3.02 3n0tD1 TYR 236 HB3 -0.27 -0.04 0.06 -0.04 2.98 2.69 3n0tD1 TYR 236 HD2 -1.08 -0.08 0.01 -0.04 7.15 5.96 3n0tD1 TYR 236 HE2 -0.36 -0.02 0.03 -0.04 6.85 6.46 3n0tD1 ASP 237 H 0.05 0.20 0.01 -0.55 8.40 8.12 3n0tD1 ASP 237 HA 0.12 0.07 0.42 -0.75 4.63 4.48 3n0tD1 ASP 237 HB2 -0.00 0.01 0.05 -0.04 2.71 2.73 3n0tD1 ASP 237 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 3n0tD1 THR 238 H 0.04 0.18 -0.46 -0.55 8.28 7.50 3n0tD1 THR 238 HA 0.14 0.09 0.47 -0.75 4.39 4.33 3n0tD1 THR 238 HB 0.06 0.21 0.09 -0.04 4.32 4.63 3n0tD1 THR 238 HG23 0.08 -0.00 -0.03 -0.04 1.22 1.23 3n0tD1 VAL 239 H 0.14 0.32 -0.11 -0.55 8.24 8.05 3n0tD1 VAL 239 HA 0.20 0.01 0.44 -0.75 4.13 4.03 3n0tD1 VAL 239 HB 0.27 0.14 0.18 -0.04 2.12 2.68 3n0tD1 VAL 239 HG13 0.21 -0.01 -0.08 -0.04 0.97 1.04 3n0tD1 VAL 239 HG23 0.25 0.04 0.03 -0.04 0.95 1.23 3n0tD1 ARG 240 H 0.20 0.52 -0.01 -0.55 8.46 8.62 3n0tD1 ARG 240 HA 0.19 -0.02 0.34 -0.75 4.34 4.11 3n0tD1 ARG 240 HB2 0.16 -0.07 0.09 -0.04 1.90 2.05 3n0tD1 ARG 240 HB3 0.19 0.04 0.09 -0.04 1.80 2.09 3n0tD1 ARG 240 HG2 0.13 0.11 -0.07 -0.04 1.67 1.79 3n0tD1 ARG 240 HG3 0.12 0.16 -0.07 -0.04 1.67 1.84 3n0tD1 ARG 240 HD2 0.11 -0.19 -0.11 -0.04 3.22 2.98 3n0tD1 ARG 240 HD3 0.17 -0.02 -0.09 -0.04 3.22 3.24 3n0tD1 TRP 241 H 0.35 0.32 -0.34 -0.55 7.97 7.75 3n0tD1 TRP 241 HA 0.03 0.09 0.50 -0.75 4.62 4.49 3n0tD1 TRP 241 HB2 0.03 0.07 0.14 -0.04 3.23 3.43 3n0tD1 TRP 241 HB3 0.04 -0.04 0.20 -0.04 3.23 3.39 3n0tD1 TRP 241 HD1 0.03 -0.03 -0.14 -0.04 7.22 7.03 3n0tD1 TRP 241 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 3n0tD1 TRP 241 HE3 0.01 0.00 -0.01 -0.04 7.59 7.56 3n0tD1 TRP 241 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 3n0tD1 TRP 241 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.07 3n0tD1 TRP 241 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 3n0tD1 GLU 242 H 0.30 0.64 0.06 -0.55 8.60 9.06 3n0tD1 GLU 242 HA 0.07 0.07 0.45 -0.75 4.29 4.13 3n0tD1 GLU 242 HB2 0.19 0.03 0.13 -0.04 2.09 2.40 3n0tD1 GLU 242 HB3 0.15 -0.15 -0.03 -0.04 1.99 1.92 3n0tD1 GLU 242 HG2 0.25 0.14 0.13 -0.04 2.34 2.83 3n0tD1 GLU 242 HG3 0.16 -0.10 0.02 -0.04 2.34 2.38 3n0tD1 PHE 243 H 0.28 0.54 -0.00 -0.55 8.34 8.59 3n0tD1 PHE 243 HA 0.08 0.08 0.45 -0.75 4.62 4.48 3n0tD1 PHE 243 HB2 0.11 -0.13 0.08 -0.04 3.15 3.17 3n0tD1 PHE 243 HB3 0.11 0.07 0.01 -0.04 3.06 3.20 3n0tD1 PHE 243 HD2 0.11 0.01 -0.07 -0.04 7.28 7.29 3n0tD1 PHE 243 HE2 0.16 -0.04 -0.16 -0.04 7.38 7.30 3n0tD1 PHE 243 HZ 0.25 -0.01 -0.07 -0.04 7.32 7.45 3n0tD1 GLY 244 H 0.03 0.13 -0.60 -0.55 8.43 7.44 3n0tD1 GLY 244 HA2 -0.18 0.16 0.30 -0.51 4.01 3.78 3n0tD1 GLY 244 HA3 -0.30 0.08 0.40 -0.51 4.01 3.69 3n0tD1 THR 245 H 0.06 0.43 0.18 -0.55 8.28 8.41 3n0tD1 THR 245 HA 0.02 0.13 0.92 -0.75 4.39 4.71 3n0tD1 THR 245 HB 0.04 -0.07 0.14 -0.04 4.32 4.39 3n0tD1 THR 245 HG23 0.29 0.01 -0.13 -0.04 1.22 1.34 3n0tD1 CYS 246 H 0.01 0.35 0.00 -0.55 8.50 8.32 3n0tD1 CYS 246 HA 0.01 0.11 0.31 -0.75 4.58 4.26 3n0tD1 CYS 246 HB2 0.04 -0.10 -0.00 -0.04 2.97 2.86 3n0tD1 CYS 246 HB3 0.03 0.04 -0.05 -0.04 2.97 2.95 3n0tD1 GLN 247 H 0.05 -0.03 -0.06 -0.55 8.47 7.89 3n0tD1 GLN 247 HA 0.05 0.17 0.57 -0.75 4.36 4.40 3n0tD1 GLN 247 HB2 0.06 0.13 -0.00 -0.04 2.15 2.29 3n0tD1 GLN 247 HB3 0.06 -0.05 0.03 -0.04 2.02 2.02 3n0tD1 GLN 247 HG2 0.10 0.01 -0.09 -0.04 2.40 2.38 3n0tD1 GLN 247 HG3 0.18 0.02 -0.06 -0.04 2.39 2.48 3n0tD1 GLN 247 HE21 0.13 -0.24 0.08 -0.04 6.97 6.89 3n0tD1 GLN 247 HE22 0.19 0.13 0.02 -0.04 7.69 7.98 3n0tD1 PRO 248 HA 0.07 0.07 0.45 -0.51 4.44 4.52 3n0tD1 PRO 248 HB2 0.01 0.03 -0.07 -0.04 2.28 2.21 3n0tD1 PRO 248 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 3n0tD1 PRO 248 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 3n0tD1 PRO 248 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 3n0tD1 PRO 248 HD2 0.03 0.04 0.19 -0.04 3.68 3.89 3n0tD1 PRO 248 HD3 0.04 0.19 0.19 -0.04 3.65 4.03 3n0tD1 LEU 249 H 0.05 0.14 0.11 -0.55 8.37 8.13 3n0tD1 LEU 249 HA 0.06 0.08 0.80 -0.75 4.35 4.53 3n0tD1 LEU 249 HB2 0.13 -0.01 0.06 -0.04 1.64 1.78 3n0tD1 LEU 249 HB3 0.39 -0.05 -0.01 -0.04 1.64 1.92 3n0tD1 LEU 249 HG 0.14 0.06 -0.05 -0.04 1.64 1.75 3n0tD1 LEU 249 HD13 0.26 0.00 -0.09 -0.04 0.93 1.06 3n0tD1 LEU 249 HD23 0.11 0.02 -0.21 -0.04 0.89 0.77 3n0tD1 SER 250 H -0.08 -0.05 0.19 -0.55 8.46 7.98 3n0tD1 SER 250 HA -0.97 0.24 0.98 -0.75 4.49 3.99 3n0tD1 SER 250 HB2 -0.19 0.04 0.01 -0.04 3.95 3.76 3n0tD1 SER 250 HB3 -0.16 0.06 -0.20 -0.04 3.93 3.58 3n0tD1 ASP 251 H -0.01 -0.05 0.21 -0.55 8.40 8.01 3n0tD1 ASP 251 HA 0.03 0.35 0.93 -0.75 4.63 5.18 3n0tD1 ASP 251 HB2 0.03 -0.07 0.19 -0.04 2.71 2.82 3n0tD1 ASP 251 HB3 -0.01 0.17 0.02 -0.04 2.70 2.84 3n0tD1 GLU 252 H 0.07 0.26 0.18 -0.55 8.60 8.56 3n0tD1 GLU 252 HA -0.01 0.09 0.41 -0.75 4.29 4.03 3n0tD1 LYS 253 H 0.03 0.09 -0.15 -0.55 8.42 7.85 3n0tD1 LYS 253 HA 0.02 0.13 0.44 -0.75 4.32 4.16 3n0tD1 ASP 254 H 0.05 0.15 -0.28 -0.55 8.40 7.78 3n0tD1 ASP 254 HA 0.07 0.12 0.44 -0.75 4.63 4.50 3n0tD1 ASP 254 HB2 0.17 0.15 0.17 -0.04 2.71 3.15 3n0tD1 ASP 254 HB3 0.12 0.06 0.00 -0.04 2.70 2.85 3n0tD1 LEU 255 H -0.31 0.25 -0.09 -0.55 8.37 7.68 3n0tD1 LEU 255 HA -0.79 0.06 0.40 -0.75 4.35 3.26 3n0tD1 LEU 255 HB2 -1.82 0.01 0.03 -0.04 1.64 -0.17 3n0tD1 LEU 255 HB3 -0.58 0.07 0.11 -0.04 1.64 1.20 3n0tD1 LEU 255 HG -1.46 -0.02 -0.19 -0.04 1.64 -0.08 3n0tD1 LEU 255 HD13 -1.03 -0.00 -0.11 -0.04 0.93 -0.26 3n0tD1 LEU 255 HD23 -0.25 0.01 -0.04 -0.04 0.89 0.57 3n0tD1 THR 256 H -0.21 0.52 -0.10 -0.55 8.28 7.94 3n0tD1 THR 256 HA -0.04 0.04 0.37 -0.75 4.39 4.01 3n0tD1 THR 256 HB -0.03 0.07 0.16 -0.04 4.32 4.47 3n0tD1 THR 256 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 3n0tD1 GLN 257 H -0.13 0.41 -0.27 -0.55 8.47 7.94 3n0tD1 GLN 257 HA -0.06 0.02 0.30 -0.75 4.36 3.85 3n0tD1 GLN 257 HB2 -0.27 0.09 0.13 -0.04 2.15 2.07 3n0tD1 GLN 257 HB3 -0.37 0.10 0.12 -0.04 2.02 1.84 3n0tD1 GLN 257 HG2 -1.93 -0.09 -0.14 -0.04 2.40 0.20 3n0tD1 GLN 257 HG3 -0.50 -0.03 -0.30 -0.04 2.39 1.52 3n0tD1 GLN 257 HE21 0.22 0.15 0.05 -0.04 6.97 7.34 3n0tD1 GLN 257 HE22 -0.06 0.48 0.09 -0.04 7.69 8.16 3n0tD1 LEU 258 H -0.23 0.43 -0.20 -0.55 8.37 7.82 3n0tD1 LEU 258 HA -0.06 0.02 0.47 -0.75 4.35 4.03 3n0tD1 LEU 258 HB2 -0.22 0.08 0.12 -0.04 1.64 1.58 3n0tD1 LEU 258 HB3 -0.39 0.10 0.11 -0.04 1.64 1.42 3n0tD1 LEU 258 HG -0.09 -0.00 0.01 -0.04 1.64 1.51 3n0tD1 LEU 258 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 3n0tD1 LEU 258 HD23 -0.54 -0.01 -0.16 -0.04 0.89 0.14 3n0tD1 PHE 259 H -0.08 0.61 -0.10 -0.55 8.34 8.23 3n0tD1 PHE 259 HA 0.13 -0.01 0.47 -0.75 4.62 4.45 3n0tD1 PHE 259 HB2 -0.12 0.18 0.20 -0.04 3.15 3.37 3n0tD1 PHE 259 HB3 -0.18 -0.05 -0.01 -0.04 3.06 2.78 3n0tD1 PHE 259 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 3n0tD1 PHE 259 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 3n0tD1 PHE 259 HZ 0.02 -0.03 0.03 -0.04 7.32 7.29 3n0tD1 MET 260 H 0.02 0.62 -0.03 -0.55 8.47 8.52 3n0tD1 MET 260 HA -0.20 0.02 0.41 -0.75 4.52 3.99 3n0tD1 MET 260 HB2 -0.01 0.06 0.06 -0.04 2.15 2.22 3n0tD1 MET 260 HB3 -0.10 -0.02 -0.03 -0.04 2.03 1.84 3n0tD1 MET 260 HG2 -0.00 0.07 -0.01 -0.04 2.63 2.64 3n0tD1 MET 260 HG3 0.07 -0.05 -0.09 -0.04 2.56 2.45 3n0tD1 MET 260 HE3 0.20 0.01 0.02 -0.04 2.10 2.29 3n0tD1 PHE 261 H 0.03 0.35 -0.36 -0.55 8.34 7.81 3n0tD1 PHE 261 HA -0.42 0.04 0.42 -0.75 4.62 3.91 3n0tD1 PHE 261 HB2 -0.11 0.07 0.11 -0.04 3.15 3.18 3n0tD1 PHE 261 HB3 -0.12 0.09 0.25 -0.04 3.06 3.24 3n0tD1 PHE 261 HD2 -0.15 0.06 -0.09 -0.04 7.28 7.06 3n0tD1 PHE 261 HE2 -0.72 0.02 -0.11 -0.04 7.38 6.53 3n0tD1 PHE 261 HZ -1.84 0.04 -0.11 -0.04 7.32 5.36 3n0tD1 ALA 262 H 0.19 0.56 -0.07 -0.55 8.40 8.54 3n0tD1 ALA 262 HA 0.02 0.05 0.45 -0.75 4.34 4.10 3n0tD1 ALA 262 HB3 0.30 0.01 0.10 -0.04 1.41 1.78 3n0tD1 ARG 263 H 0.07 0.66 -0.01 -0.55 8.46 8.64 3n0tD1 ARG 263 HA -0.09 -0.05 0.32 -0.75 4.34 3.77 3n0tD1 ARG 263 HB2 -0.43 0.11 0.15 -0.04 1.90 1.69 3n0tD1 ARG 263 HB3 -0.34 0.12 0.08 -0.04 1.80 1.62 3n0tD1 ARG 263 HG2 -0.75 -0.01 -0.13 -0.04 1.67 0.74 3n0tD1 ARG 263 HG3 -2.12 -0.11 0.03 -0.04 1.67 -0.58 3n0tD1 ARG 263 HD2 -1.64 -0.10 -0.06 -0.04 3.22 1.37 3n0tD1 ARG 263 HD3 -0.74 0.02 -0.05 -0.04 3.22 2.41 3n0tD1 ASN 264 H -0.14 0.34 -0.58 -0.55 8.53 7.60 3n0tD1 ASN 264 HA 0.05 -0.01 0.40 -0.75 4.76 4.45 3n0tD1 ASN 264 HB2 -0.29 0.20 0.11 -0.04 2.88 2.87 3n0tD1 ASN 264 HB3 -0.04 0.19 0.06 -0.04 2.79 2.95 3n0tD1 ASN 264 HD21 0.16 -0.04 -0.05 -0.04 7.03 7.06 3n0tD1 ASN 264 HD22 0.21 0.08 -0.08 -0.04 7.74 7.91 3n0tD1 ALA 265 H -0.04 0.49 -0.17 -0.55 8.40 8.14 3n0tD1 ALA 265 HA -0.23 0.02 0.42 -0.75 4.34 3.80 3n0tD1 ALA 265 HB3 -0.25 0.06 0.14 -0.04 1.41 1.31 3n0tD1 PHE 266 H 0.17 0.32 -0.29 -0.55 8.34 7.98 3n0tD1 PHE 266 HA 0.16 0.03 0.40 -0.75 4.62 4.46 3n0tD1 PHE 266 HB2 0.05 0.24 0.13 -0.04 3.15 3.53 3n0tD1 PHE 266 HB3 0.18 -0.06 -0.02 -0.04 3.06 3.11 3n0tD1 PHE 266 HD2 -0.75 0.05 -0.04 -0.04 7.28 6.50 3n0tD1 PHE 266 HE2 -0.21 -0.01 -0.14 -0.04 7.38 6.99 3n0tD1 PHE 266 HZ -0.12 0.00 -0.06 -0.04 7.32 7.10 3n0tD1 THR 267 H 0.17 0.40 -0.06 -0.55 8.28 8.25 3n0tD1 THR 267 HA 0.09 -0.05 0.39 -0.75 4.39 4.06 3n0tD1 THR 267 HB 0.12 0.23 0.21 -0.04 4.32 4.84 3n0tD1 THR 267 HG23 0.20 0.03 -0.01 -0.04 1.22 1.39 3n0tD1 VAL 268 H 0.02 0.58 -0.19 -0.55 8.24 8.10 3n0tD1 VAL 268 HA -0.02 -0.03 0.38 -0.75 4.13 3.70 3n0tD1 VAL 268 HB -0.11 0.11 0.14 -0.04 2.12 2.22 3n0tD1 VAL 268 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.71 3n0tD1 VAL 268 HG23 -0.06 0.03 0.01 -0.04 0.95 0.89 3n0tD1 LEU 269 H 0.01 0.53 -0.07 -0.55 8.37 8.29 3n0tD1 LEU 269 HA -0.06 0.06 0.28 -0.75 4.35 3.87 3n0tD1 LEU 269 HB2 0.20 0.03 0.04 -0.04 1.64 1.86 3n0tD1 LEU 269 HB3 -0.01 -0.14 -0.18 -0.04 1.64 1.27 3n0tD1 LEU 269 HG -0.07 0.29 0.11 -0.04 1.64 1.93 3n0tD1 LEU 269 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 3n0tD1 LEU 269 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 3n0tD1 ALA 270 H 0.07 0.54 -0.21 -0.55 8.40 8.25 3n0tD1 ALA 270 HA -0.17 0.01 0.44 -0.75 4.34 3.87 3n0tD1 ALA 270 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 3n0tD1 MET 271 H -0.04 0.50 -0.03 -0.55 8.47 8.35 3n0tD1 MET 271 HA 0.00 -0.08 0.59 -0.75 4.52 4.27 3n0tD1 MET 271 HB2 -0.03 0.16 0.15 -0.04 2.15 2.39 3n0tD1 MET 271 HB3 -0.06 -0.11 0.09 -0.04 2.03 1.91 3n0tD1 MET 271 HG2 0.21 -0.19 0.08 -0.04 2.63 2.69 3n0tD1 MET 271 HG3 0.05 0.16 0.14 -0.04 2.56 2.88 3n0tD1 MET 271 HE3 -0.38 -0.03 0.01 -0.04 2.10 1.66 3n0tD1 MET 272 H -0.15 0.54 -0.15 -0.55 8.47 8.17 3n0tD1 MET 272 HA -0.71 0.05 0.65 -0.75 4.52 3.76 3n0tD1 MET 272 HB2 -0.10 0.17 0.15 -0.04 2.15 2.33 3n0tD1 MET 272 HB3 -0.03 -0.06 0.23 -0.04 2.03 2.13 3n0tD1 MET 272 HG2 -0.04 0.05 0.05 -0.04 2.63 2.65 3n0tD1 MET 272 HG3 0.01 -0.07 0.08 -0.04 2.56 2.54 3n0tD1 MET 272 HE3 0.10 0.04 -0.16 -0.04 2.10 2.04 3n0tD1 ASP 273 H -0.45 0.18 -0.67 -0.55 8.40 6.91 3n0tD1 ASP 273 HA -0.25 0.07 0.70 -0.75 4.63 4.40 3n0tD1 ASP 273 HB2 -0.22 0.21 0.17 -0.04 2.71 2.83 3n0tD1 ASP 273 HB3 -0.21 -0.07 0.19 -0.04 2.70 2.56 3n0tD1 TYR 274 H -0.27 0.43 0.07 -0.55 8.29 7.97 3n0tD1 TYR 274 HA -0.23 0.15 0.79 -0.75 4.56 4.51 3n0tD1 TYR 274 HB2 -0.42 0.17 0.09 -0.04 3.06 2.86 3n0tD1 TYR 274 HB3 -0.78 0.02 0.09 -0.04 2.98 2.27 3n0tD1 TYR 274 HD2 -0.12 0.03 -0.05 -0.04 7.15 6.97 3n0tD1 TYR 274 HE2 0.04 -0.12 -0.14 -0.04 6.85 6.59 3n0tD1 PRO 275 HA -0.06 0.06 0.59 -0.51 4.44 4.52 3n0tD1 PRO 275 HB2 0.06 0.23 0.17 -0.04 2.28 2.69 3n0tD1 PRO 275 HB3 0.00 -0.01 0.18 -0.04 2.02 2.15 3n0tD1 PRO 275 HG2 0.05 0.03 0.13 -0.04 2.03 2.19 3n0tD1 PRO 275 HG3 -0.01 0.05 0.16 -0.04 2.03 2.19 3n0tD1 PRO 275 HD2 -0.39 0.10 0.11 -0.04 3.68 3.47 3n0tD1 PRO 275 HD3 -0.06 0.07 0.28 -0.04 3.65 3.90 3n0tD1 TYR 276 H -0.43 0.21 -0.61 -0.55 8.29 6.91 3n0tD1 TYR 276 HA -0.06 0.09 0.61 -0.75 4.56 4.44 3n0tD1 TYR 276 HB2 -0.29 0.09 0.02 -0.04 3.06 2.84 3n0tD1 TYR 276 HB3 -0.49 0.01 -0.10 -0.04 2.98 2.36 3n0tD1 TYR 276 HD2 -0.30 0.19 -0.34 -0.04 7.15 6.67 3n0tD1 TYR 276 HE2 -0.15 -0.02 -0.09 -0.04 6.85 6.56 3n0tD1 PRO 277 HA 0.05 0.20 0.28 -0.51 4.44 4.46 3n0tD1 PRO 277 HB2 0.07 0.05 0.03 -0.04 2.28 2.40 3n0tD1 PRO 277 HB3 0.05 -0.03 0.18 -0.04 2.02 2.19 3n0tD1 PRO 277 HG2 0.11 0.03 0.10 -0.04 2.03 2.23 3n0tD1 PRO 277 HG3 0.07 0.03 0.11 -0.04 2.03 2.19 3n0tD1 PRO 277 HD2 0.15 0.08 0.22 -0.04 3.68 4.10 3n0tD1 PRO 277 HD3 0.08 0.04 0.20 -0.04 3.65 3.93 3n0tD1 THR 278 H 0.07 0.47 0.35 -0.55 8.28 8.63 3n0tD1 THR 278 HA 0.11 0.15 0.70 -0.75 4.39 4.59 3n0tD1 THR 278 HB 0.12 -0.14 0.12 -0.04 4.32 4.38 3n0tD1 THR 278 HG23 0.04 0.07 -0.13 -0.04 1.22 1.15 3n0tD1 ASP 279 H 0.08 0.19 -0.06 -0.55 8.40 8.07 3n0tD1 ASP 279 HA 0.08 0.19 0.19 -0.75 4.63 4.34 3n0tD1 ASP 279 HB2 0.05 0.06 -0.14 -0.04 2.71 2.63 3n0tD1 ASP 279 HB3 0.04 0.00 0.08 -0.04 2.70 2.78 3n0tD1 PHE 280 H 0.23 0.15 -0.02 -0.55 8.34 8.15 3n0tD1 PHE 280 HA 0.02 0.19 0.76 -0.75 4.62 4.84 3n0tD1 PHE 280 HB2 0.11 0.00 0.07 -0.04 3.15 3.30 3n0tD1 PHE 280 HB3 0.10 -0.12 0.19 -0.04 3.06 3.19 3n0tD1 PHE 280 HD2 0.11 0.03 0.02 -0.04 7.28 7.40 3n0tD1 PHE 280 HE2 0.17 -0.03 -0.13 -0.04 7.38 7.35 3n0tD1 PHE 280 HZ 0.43 -0.09 -0.12 -0.04 7.32 7.51 3n0tD1 LEU 281 H 0.11 0.10 0.15 -0.55 8.37 8.18 3n0tD1 LEU 281 HA -0.08 0.08 0.54 -0.75 4.35 4.13 3n0tD1 LEU 281 HB2 -0.04 -0.01 0.14 -0.04 1.64 1.70 3n0tD1 LEU 281 HB3 -0.07 0.07 0.01 -0.04 1.64 1.61 3n0tD1 LEU 281 HG -0.25 -0.07 -0.01 -0.04 1.64 1.27 3n0tD1 LEU 281 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 3n0tD1 LEU 281 HD23 -0.11 0.01 0.01 -0.04 0.89 0.75 3n0tD1 GLY 282 H 0.05 0.06 0.02 -0.55 8.43 8.01 3n0tD1 GLY 282 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 3n0tD1 GLY 282 HA3 -0.01 0.16 0.27 -0.51 4.01 3.92 3n0tD1 PRO 283 HA 0.04 0.24 0.79 -0.51 4.44 5.01 3n0tD1 PRO 283 HB2 0.02 0.06 0.06 -0.04 2.28 2.37 3n0tD1 PRO 283 HB3 0.02 -0.02 0.12 -0.04 2.02 2.11 3n0tD1 PRO 283 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 3n0tD1 PRO 283 HG3 0.02 -0.00 0.08 -0.04 2.03 2.08 3n0tD1 PRO 283 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 3n0tD1 PRO 283 HD3 0.02 0.09 0.15 -0.04 3.65 3.86 3n0tD1 LEU 284 H 0.04 0.65 0.51 -0.55 8.37 9.02 3n0tD1 LEU 284 HA 0.00 0.22 0.89 -0.75 4.35 4.71 3n0tD1 LEU 284 HB2 0.03 -0.11 0.14 -0.04 1.64 1.66 3n0tD1 LEU 284 HB3 -0.01 0.09 0.08 -0.04 1.64 1.76 3n0tD1 LEU 284 HG -0.01 0.02 -0.29 -0.04 1.64 1.32 3n0tD1 LEU 284 HD13 -0.04 -0.05 -0.04 -0.04 0.93 0.76 3n0tD1 LEU 284 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 3n0tD1 PRO 285 HA 0.02 0.07 0.60 -0.51 4.44 4.62 3n0tD1 PRO 285 HB2 0.00 0.09 0.04 -0.04 2.28 2.38 3n0tD1 PRO 285 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 3n0tD1 PRO 285 HG2 -0.01 0.03 -0.08 -0.04 2.03 1.92 3n0tD1 PRO 285 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 3n0tD1 PRO 285 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 3n0tD1 PRO 285 HD3 -0.01 0.20 0.20 -0.04 3.65 4.01 3n0tD1 ALA 286 H 0.02 0.07 0.07 -0.55 8.40 8.01 3n0tD1 ALA 286 HA -0.03 0.08 0.09 -0.75 4.34 3.72 3n0tD1 ALA 286 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 3n0tD1 ASN 287 H -0.07 0.67 0.26 -0.55 8.53 8.84 3n0tD1 ASN 287 HA -0.09 0.03 0.32 -0.75 4.76 4.26 3n0tD1 ASN 287 HB2 -0.04 0.06 0.02 -0.04 2.88 2.89 3n0tD1 ASN 287 HB3 -0.06 -0.09 0.10 -0.04 2.79 2.70 3n0tD1 ASN 287 HD21 -0.01 0.07 -0.07 -0.04 7.03 6.99 3n0tD1 ASN 287 HD22 -0.01 0.03 -0.24 -0.04 7.74 7.48 3n0tD1 PRO 288 HA -0.04 0.07 0.44 -0.51 4.44 4.40 3n0tD1 PRO 288 HB2 -0.05 -0.03 -0.00 -0.04 2.28 2.16 3n0tD1 PRO 288 HB3 -0.04 0.10 0.08 -0.04 2.02 2.12 3n0tD1 PRO 288 HG2 -0.12 0.08 0.06 -0.04 2.03 2.00 3n0tD1 PRO 288 HG3 -0.09 0.18 0.13 -0.04 2.03 2.21 3n0tD1 PRO 288 HD2 -0.14 -0.08 0.33 -0.04 3.68 3.75 3n0tD1 PRO 288 HD3 -0.07 0.42 0.13 -0.04 3.65 4.09 3n0tD1 VAL 289 H -0.15 0.19 -0.21 -0.55 8.24 7.53 3n0tD1 VAL 289 HA -0.15 0.06 0.40 -0.75 4.13 3.68 3n0tD1 VAL 289 HB -0.29 -0.01 0.03 -0.04 2.12 1.81 3n0tD1 VAL 289 HG13 -0.91 0.02 -0.15 -0.04 0.97 -0.12 3n0tD1 VAL 289 HG23 -0.42 0.06 -0.20 -0.04 0.95 0.35 3n0tD1 LYS 290 H -0.09 0.19 -0.21 -0.55 8.42 7.75 3n0tD1 LYS 290 HA -0.02 0.03 0.45 -0.75 4.32 4.01 3n0tD1 LYS 290 HB2 -0.05 -0.03 0.08 -0.04 1.87 1.83 3n0tD1 LYS 290 HB3 -0.04 0.24 0.15 -0.04 1.79 2.10 3n0tD1 LYS 290 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.23 3n0tD1 LYS 290 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 3n0tD1 LYS 290 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 3n0tD1 LYS 290 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.64 3n0tD1 LYS 290 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3n0tD1 LYS 290 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 3n0tD1 VAL 291 H -0.02 0.42 -0.08 -0.55 8.24 8.00 3n0tD1 VAL 291 HA 0.00 0.01 0.43 -0.75 4.13 3.82 3n0tD1 VAL 291 HB -0.01 0.06 0.12 -0.04 2.12 2.25 3n0tD1 VAL 291 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.89 3n0tD1 VAL 291 HG23 -0.01 0.07 -0.01 -0.04 0.95 0.96 3n0tD1 GLY 292 H 0.03 0.80 -0.06 -0.55 8.43 8.64 3n0tD1 GLY 292 HA2 0.01 0.04 0.43 -0.51 4.01 3.98 3n0tD1 GLY 292 HA3 0.08 0.07 0.32 -0.51 4.01 3.98 3n0tD1 CYS 293 H 0.11 0.43 -0.23 -0.55 8.50 8.26 3n0tD1 CYS 293 HA 0.11 -0.00 0.42 -0.75 4.58 4.35 3n0tD1 CYS 293 HB2 0.08 0.15 0.18 -0.04 2.97 3.34 3n0tD1 CYS 293 HB3 0.09 -0.09 0.03 -0.04 2.97 2.95 3n0tD1 ASP 294 H 0.03 0.53 -0.12 -0.55 8.40 8.29 3n0tD1 ASP 294 HA 0.02 -0.02 0.40 -0.75 4.63 4.28 3n0tD1 ASP 294 HB2 0.01 0.13 0.16 -0.04 2.71 2.97 3n0tD1 ASP 294 HB3 0.01 -0.04 0.03 -0.04 2.70 2.67 3n0tD1 ARG 295 H 0.02 0.55 -0.16 -0.55 8.46 8.32 3n0tD1 ARG 295 HA 0.01 -0.00 0.34 -0.75 4.34 3.94 3n0tD1 ARG 295 HB2 0.01 0.16 0.06 -0.04 1.90 2.09 3n0tD1 ARG 295 HB3 0.01 -0.10 -0.15 -0.04 1.80 1.52 3n0tD1 ARG 295 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.55 3n0tD1 ARG 295 HG3 0.01 0.17 0.02 -0.04 1.67 1.83 3n0tD1 ARG 295 HD2 -0.00 -0.02 -0.11 -0.04 3.22 3.04 3n0tD1 ARG 295 HD3 0.01 0.04 -0.19 -0.04 3.22 3.04 3n0tD1 LEU 296 H 0.03 0.37 -0.21 -0.55 8.37 8.02 3n0tD1 LEU 296 HA 0.03 0.02 0.62 -0.75 4.35 4.27 3n0tD1 LEU 296 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 3n0tD1 LEU 296 HB3 0.05 0.04 0.11 -0.04 1.64 1.79 3n0tD1 LEU 296 HG 0.03 -0.11 -0.19 -0.04 1.64 1.33 3n0tD1 LEU 296 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 3n0tD1 LEU 296 HD23 0.03 -0.02 -0.26 -0.04 0.89 0.60 3n0tD1 LEU 297 H 0.03 0.62 -0.00 -0.55 8.37 8.48 3n0tD1 LEU 297 HA 0.02 0.08 0.55 -0.75 4.35 4.26 3n0tD1 LEU 297 HB2 0.03 0.07 0.06 -0.04 1.64 1.75 3n0tD1 LEU 297 HB3 0.02 -0.05 0.01 -0.04 1.64 1.57 3n0tD1 LEU 297 HG 0.04 0.03 -0.04 -0.04 1.64 1.63 3n0tD1 LEU 297 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.73 3n0tD1 LEU 297 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.64 3n0tD1 SER 298 H 0.02 0.42 -0.20 -0.55 8.46 8.15 3n0tD1 SER 298 HA 0.02 0.01 0.43 -0.75 4.49 4.19 3n0tD1 SER 298 HB2 0.01 -0.10 0.03 -0.04 3.95 3.85 3n0tD1 SER 298 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 3n0tD1 GLU 299 H 0.02 0.22 -0.39 -0.55 8.60 7.90 3n0tD1 GLU 299 HA 0.02 -0.03 0.51 -0.75 4.29 4.04 3n0tD1 GLU 299 HB2 0.03 0.16 0.13 -0.04 2.09 2.36 3n0tD1 GLU 299 HB3 0.03 -0.15 -0.00 -0.04 1.99 1.82 3n0tD1 GLU 299 HG2 0.02 0.16 0.02 -0.04 2.34 2.50 3n0tD1 GLU 299 HG3 0.02 0.01 -0.24 -0.04 2.34 2.08 3n0tD1 ALA 300 H 0.02 0.08 0.18 -0.55 8.40 8.13 3n0tD1 ALA 300 HA 0.02 0.15 0.44 -0.75 4.34 4.20 3n0tD1 ALA 300 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 3n0tD1 GLN 301 H 0.03 0.06 -0.06 -0.55 8.47 7.95 3n0tD1 GLN 301 HA 0.04 0.17 0.77 -0.75 4.36 4.58 3n0tD1 GLN 301 HB2 0.05 -0.02 0.11 -0.04 2.15 2.25 3n0tD1 GLN 301 HB3 0.06 -0.11 0.05 -0.04 2.02 1.98 3n0tD1 GLN 301 HG2 0.05 0.05 0.01 -0.04 2.40 2.47 3n0tD1 GLN 301 HG3 0.04 -0.00 -0.08 -0.04 2.39 2.30 3n0tD1 GLN 301 HE21 0.09 0.04 0.00 -0.04 6.97 7.06 3n0tD1 GLN 301 HE22 0.07 0.01 0.00 -0.04 7.69 7.72 3n0tD1 ARG 302 H 0.04 0.18 0.13 -0.55 8.46 8.26 3n0tD1 ARG 302 HA 0.03 0.27 0.46 -0.75 4.34 4.34 3n0tD1 ARG 302 HB2 0.03 -0.05 0.05 -0.04 1.90 1.89 3n0tD1 ARG 302 HB3 0.01 0.04 0.00 -0.04 1.80 1.82 3n0tD1 ARG 302 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 3n0tD1 ARG 302 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.57 3n0tD1 ARG 302 HD2 0.01 0.10 0.10 -0.04 3.22 3.39 3n0tD1 ARG 302 HD3 0.02 0.12 -0.09 -0.04 3.22 3.23 3n0tD1 ILE 303 H 0.07 0.08 -0.07 -0.55 8.25 7.78 3n0tD1 ILE 303 HA 0.12 0.10 0.45 -0.75 4.18 4.09 3n0tD1 ILE 303 HB 0.13 -0.01 0.01 -0.04 1.89 1.99 3n0tD1 ILE 303 HG12 0.08 0.08 -0.00 -0.04 1.49 1.60 3n0tD1 ILE 303 HG13 0.07 -0.09 0.03 -0.04 1.21 1.18 3n0tD1 ILE 303 HG23 0.26 0.04 -0.16 -0.04 0.93 1.03 3n0tD1 ILE 303 HD13 0.11 0.00 -0.10 -0.04 0.88 0.85 3n0tD1 THR 304 H 0.08 0.00 -0.32 -0.55 8.28 7.49 3n0tD1 THR 304 HA 0.05 0.22 0.41 -0.75 4.39 4.31 3n0tD1 THR 304 HB 0.04 -0.01 0.08 -0.04 4.32 4.40 3n0tD1 THR 304 HG23 0.00 0.03 -0.00 -0.04 1.22 1.21 3n0tD1 GLY 305 H 0.05 0.38 -0.21 -0.55 8.43 8.10 3n0tD1 GLY 305 HA2 0.03 0.12 0.44 -0.51 4.01 4.09 3n0tD1 GLY 305 HA3 0.04 0.24 0.38 -0.51 4.01 4.16 3n0tD1 LEU 306 H 0.08 0.40 -0.22 -0.55 8.37 8.08 3n0tD1 LEU 306 HA 0.06 0.02 0.47 -0.75 4.35 4.15 3n0tD1 LEU 306 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 3n0tD1 LEU 306 HB3 0.20 0.09 0.13 -0.04 1.64 2.01 3n0tD1 LEU 306 HG 0.20 0.00 -0.14 -0.04 1.64 1.66 3n0tD1 LEU 306 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3n0tD1 LEU 306 HD23 -0.52 -0.03 -0.08 -0.04 0.89 0.23 3n0tD1 ARG 307 H 0.18 0.56 -0.08 -0.55 8.46 8.57 3n0tD1 ARG 307 HA -0.02 -0.03 0.37 -0.75 4.34 3.91 3n0tD1 ARG 307 HB2 -0.11 -0.01 0.19 -0.04 1.90 1.93 3n0tD1 ARG 307 HB3 -0.00 0.09 0.21 -0.04 1.80 2.06 3n0tD1 ARG 307 HG2 -0.10 -0.10 -0.20 -0.04 1.67 1.23 3n0tD1 ARG 307 HG3 -0.34 0.20 0.07 -0.04 1.67 1.56 3n0tD1 ARG 307 HD2 -0.15 0.19 -0.06 -0.04 3.22 3.15 3n0tD1 ARG 307 HD3 -0.11 -0.08 -0.03 -0.04 3.22 2.96 3n0tD1 ALA 308 H 0.04 0.48 -0.29 -0.55 8.40 8.09 3n0tD1 ALA 308 HA 0.02 0.04 0.40 -0.75 4.34 4.04 3n0tD1 ALA 308 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 3n0tD1 LEU 309 H 0.01 0.47 -0.14 -0.55 8.37 8.16 3n0tD1 LEU 309 HA -0.03 0.03 0.45 -0.75 4.35 4.04 3n0tD1 LEU 309 HB2 -0.03 0.15 0.15 -0.04 1.64 1.86 3n0tD1 LEU 309 HB3 -0.08 0.12 0.17 -0.04 1.64 1.81 3n0tD1 LEU 309 HG -0.16 -0.08 0.00 -0.04 1.64 1.36 3n0tD1 LEU 309 HD13 -0.10 -0.00 -0.18 -0.04 0.93 0.60 3n0tD1 LEU 309 HD23 -0.84 -0.01 -0.32 -0.04 0.89 -0.32 3n0tD1 ALA 310 H -0.01 0.51 -0.20 -0.55 8.40 8.15 3n0tD1 ALA 310 HA -0.14 -0.02 0.50 -0.75 4.34 3.92 3n0tD1 ALA 310 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 3n0tD1 GLY 311 H 0.07 0.34 -0.55 -0.55 8.43 7.74 3n0tD1 GLY 311 HA2 0.23 -0.09 0.37 -0.51 4.01 4.02 3n0tD1 GLY 311 HA3 0.09 0.20 0.28 -0.51 4.01 4.07 3n0tD1 LEU 312 H -0.02 0.36 -0.37 -0.55 8.37 7.79 3n0tD1 LEU 312 HA -0.01 0.10 0.40 -0.75 4.35 4.09 3n0tD1 LEU 312 HB2 -0.06 0.12 0.10 -0.04 1.64 1.75 3n0tD1 LEU 312 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 3n0tD1 LEU 312 HG -0.01 0.02 -0.01 -0.04 1.64 1.60 3n0tD1 LEU 312 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 3n0tD1 LEU 312 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 3n0tD1 VAL 313 H -0.11 0.23 -0.37 -0.55 8.24 7.44 3n0tD1 VAL 313 HA -0.18 0.13 0.60 -0.75 4.13 3.93 3n0tD1 VAL 313 HB -0.53 0.06 0.16 -0.04 2.12 1.77 3n0tD1 VAL 313 HG13 -0.60 -0.02 -0.10 -0.04 0.97 0.22 3n0tD1 VAL 313 HG23 -0.20 -0.00 0.04 -0.04 0.95 0.75 3n0tD1 TYR 314 H -0.01 0.59 0.16 -0.55 8.29 8.48 3n0tD1 TYR 314 HA 0.03 0.15 0.75 -0.75 4.56 4.74 3n0tD1 TYR 314 HB2 -0.11 0.08 -0.01 -0.04 3.06 2.97 3n0tD1 TYR 314 HB3 0.14 -0.08 0.05 -0.04 2.98 3.04 3n0tD1 TYR 314 HD2 -0.24 0.06 0.02 -0.04 7.15 6.96 3n0tD1 TYR 314 HE2 -0.35 0.13 -0.01 -0.04 6.85 6.58 3n0tD1 ASN 315 H 0.13 0.36 -0.10 -0.55 8.53 8.38 3n0tD1 ASN 315 HA 0.11 0.03 0.84 -0.75 4.76 4.99 3n0tD1 ASN 315 HB2 0.29 -0.00 -0.13 -0.04 2.88 3.00 3n0tD1 ASN 315 HB3 0.14 0.07 0.17 -0.04 2.79 3.13 3n0tD1 ASN 315 HD21 -0.07 0.09 -0.02 -0.04 7.03 6.99 3n0tD1 ASN 315 HD22 -0.02 0.03 0.01 -0.04 7.74 7.71 3n0tD1 ALA 316 H 0.04 0.17 -0.26 -0.55 8.40 7.80 3n0tD1 ALA 316 HA 0.01 0.13 0.41 -0.75 4.34 4.13 3n0tD1 ALA 316 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3n0tD1 SER 317 H 0.02 0.01 -0.22 -0.55 8.46 7.72 3n0tD1 SER 317 HA 0.00 0.18 0.57 -0.75 4.49 4.49 3n0tD1 SER 317 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 3n0tD1 SER 317 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 3n0tD1 GLY 318 H -0.00 0.39 -0.30 -0.55 8.43 7.97 3n0tD1 GLY 318 HA2 -0.03 0.11 0.29 -0.51 4.01 3.87 3n0tD1 GLY 318 HA3 -0.03 0.08 0.39 -0.51 4.01 3.95 3n0tD1 SER 319 H -0.04 -0.06 -0.25 -0.55 8.46 7.56 3n0tD1 SER 319 HA -0.14 0.18 0.50 -0.75 4.49 4.27 3n0tD1 SER 319 HB2 -0.06 -0.01 0.01 -0.04 3.95 3.85 3n0tD1 SER 319 HB3 -0.04 0.06 -0.07 -0.04 3.93 3.84 3n0tD1 GLU 320 H -0.08 0.02 -0.07 -0.55 8.60 7.92 3n0tD1 GLU 320 HA -0.11 0.02 0.65 -0.75 4.29 4.09 3n0tD1 GLU 320 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 3n0tD1 GLU 320 HB3 0.01 0.11 0.05 -0.04 1.99 2.12 3n0tD1 GLU 320 HG2 0.02 -0.19 0.07 -0.04 2.34 2.19 3n0tD1 GLU 320 HG3 0.12 0.24 0.12 -0.04 2.34 2.78 3n0tD1 HIS 321 H -0.12 0.09 0.17 -0.55 8.41 8.01 3n0tD1 HIS 321 HA -0.12 0.17 0.56 -0.75 4.63 4.49 3n0tD1 HIS 321 HB2 -0.06 -0.07 0.10 -0.04 3.26 3.20 3n0tD1 HIS 321 HB3 -0.10 0.01 0.03 -0.04 3.20 3.09 3n0tD1 HIS 321 HD2 -0.07 0.03 -0.03 -0.04 6.97 6.85 3n0tD1 HIS 321 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 3n0tD1 CYS 322 H -0.04 0.07 0.00 -0.55 8.50 7.98 3n0tD1 CYS 322 HA -0.28 0.36 0.63 -0.75 4.58 4.53 3n0tD1 CYS 322 HB2 -0.07 -0.04 -0.40 -0.04 2.97 2.42 3n0tD1 CYS 322 HB3 -0.08 0.09 -0.34 -0.04 2.97 2.59 3n0tD1 TYR 323 H -0.11 0.73 0.37 -0.55 8.29 8.72 3n0tD1 TYR 323 HA -0.04 0.16 0.79 -0.75 4.56 4.72 3n0tD1 TYR 323 HB2 -0.24 0.02 0.14 -0.04 3.06 2.95 3n0tD1 TYR 323 HB3 -0.47 -0.09 -0.10 -0.04 2.98 2.28 3n0tD1 TYR 323 HD2 -0.20 -0.01 -0.11 -0.04 7.15 6.79 3n0tD1 TYR 323 HE2 -0.18 -0.02 -0.11 -0.04 6.85 6.51 3n0tD1 ASP 324 H 0.08 0.33 0.07 -0.55 8.40 8.34 3n0tD1 ASP 324 HA 0.03 0.04 0.72 -0.75 4.63 4.66 3n0tD1 ASP 324 HB2 0.06 0.11 0.11 -0.04 2.71 2.95 3n0tD1 ASP 324 HB3 0.09 0.03 0.26 -0.04 2.70 3.04 3n0tD1 ILE 325 H -0.17 0.34 0.02 -0.55 8.25 7.89 3n0tD1 ILE 325 HA -0.69 0.10 0.30 -0.75 4.18 3.13 3n0tD1 ILE 325 HB -0.60 0.09 -0.00 -0.04 1.89 1.34 3n0tD1 ILE 325 HG12 -0.13 -0.04 0.05 -0.04 1.49 1.33 3n0tD1 ILE 325 HG13 -0.40 0.02 -0.17 -0.04 1.21 0.61 3n0tD1 ILE 325 HG23 -0.85 0.06 -0.03 -0.04 0.93 0.07 3n0tD1 ILE 325 HD13 -0.18 -0.01 -0.12 -0.04 0.88 0.53 3n0tD1 TYR 326 H 0.12 -0.04 -0.35 -0.55 8.29 7.47 3n0tD1 TYR 326 HA 0.06 0.30 0.69 -0.75 4.56 4.85 3n0tD1 TYR 326 HB2 -0.00 -0.08 0.04 -0.04 3.06 2.97 3n0tD1 TYR 326 HB3 -0.02 0.06 0.00 -0.04 2.98 2.98 3n0tD1 TYR 326 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 3n0tD1 TYR 326 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 3n0tD1 ARG 327 H 0.16 0.08 -0.09 -0.55 8.46 8.06 3n0tD1 ARG 327 HA 0.32 0.16 0.67 -0.75 4.34 4.73 3n0tD1 LEU 328 H 0.16 0.46 0.07 -0.55 8.37 8.52 3n0tD1 LEU 328 HA 0.25 0.09 0.50 -0.75 4.35 4.43 3n0tD1 LEU 328 HB2 0.16 -0.03 -0.02 -0.04 1.64 1.71 3n0tD1 LEU 328 HB3 0.34 0.03 0.03 -0.04 1.64 2.00 3n0tD1 LEU 328 HG 0.15 -0.00 0.07 -0.04 1.64 1.82 3n0tD1 LEU 328 HD13 0.23 -0.01 -0.03 -0.04 0.93 1.08 3n0tD1 LEU 328 HD23 0.24 0.02 0.01 -0.04 0.89 1.11 3n0tD1 TYR 329 H 0.33 0.18 -0.46 -0.55 8.29 7.80 3n0tD1 TYR 329 HA 0.25 0.11 0.75 -0.75 4.56 4.92 3n0tD1 TYR 329 HB2 0.34 -0.00 -0.18 -0.04 3.06 3.17 3n0tD1 TYR 329 HB3 0.20 0.11 0.04 -0.04 2.98 3.29 3n0tD1 TYR 329 HD2 0.15 0.01 -0.14 -0.04 7.15 7.13 3n0tD1 TYR 329 HE2 0.09 -0.06 -0.09 -0.04 6.85 6.74 3n0tD1 HIS 330 H -0.27 0.19 -0.01 -0.55 8.41 7.78 3n0tD1 HIS 330 HA -0.00 0.17 0.86 -0.75 4.63 4.91 3n0tD1 HIS 330 HB2 -0.03 0.05 0.17 -0.04 3.26 3.41 3n0tD1 HIS 330 HB3 0.04 0.02 0.01 -0.04 3.20 3.22 3n0tD1 HIS 330 HD2 0.09 -0.05 0.02 -0.04 6.97 6.98 3n0tD1 HIS 330 HE1 0.10 0.02 0.10 -0.04 7.75 7.93 3n0tD1 SER 331 H 0.06 0.17 0.02 -0.55 8.46 8.17 3n0tD1 SER 331 HA 0.05 0.02 0.42 -0.75 4.49 4.22 3n0tD1 SER 331 HB2 0.21 0.00 0.05 -0.04 3.95 4.17 3n0tD1 SER 331 HB3 0.10 -0.02 0.13 -0.04 3.93 4.10 3n0tD1 CYS 332 H -0.03 0.14 0.13 -0.55 8.50 8.19 3n0tD1 CYS 332 HA -0.37 0.22 0.70 -0.75 4.58 4.38 3n0tD1 CYS 332 HB2 0.20 -0.06 0.13 -0.04 2.97 3.20 3n0tD1 CYS 332 HB3 0.12 0.17 -0.17 -0.04 2.97 3.05 3n0tD1 ALA 333 H 0.16 0.21 0.06 -0.55 8.40 8.28 3n0tD1 ALA 333 HA 0.28 0.08 0.37 -0.75 4.34 4.32 3n0tD1 ALA 333 HB3 0.27 0.05 -0.01 -0.04 1.41 1.68 3n0tD1 ASP 334 H -0.01 -0.01 -0.76 -0.55 8.40 7.08 3n0tD1 ASP 334 HA -0.10 0.25 0.78 -0.75 4.63 4.81 3n0tD1 ASP 334 HB2 0.11 0.04 -0.16 -0.04 2.71 2.66 3n0tD1 ASP 334 HB3 0.23 -0.06 -0.15 -0.04 2.70 2.68 3n0tD1 PRO 335 HA -0.03 0.05 0.34 -0.51 4.44 4.29 3n0tD1 PRO 335 HB2 0.12 0.02 0.04 -0.04 2.28 2.42 3n0tD1 PRO 335 HB3 -0.14 0.04 0.12 -0.04 2.02 1.99 3n0tD1 PRO 335 HG2 -0.20 -0.05 0.28 -0.04 2.03 2.02 3n0tD1 PRO 335 HG3 -1.04 0.01 0.16 -0.04 2.03 1.12 3n0tD1 PRO 335 HD2 -0.51 0.24 0.22 -0.04 3.68 3.59 3n0tD1 PRO 335 HD3 -1.72 0.14 -0.15 -0.04 3.65 1.87 3n0tD1 THR 336 H 0.01 0.08 -0.41 -0.55 8.28 7.42 3n0tD1 THR 336 HA 0.11 0.07 0.39 -0.75 4.39 4.21 3n0tD1 THR 336 HB -0.49 -0.02 0.09 -0.04 4.32 3.85 3n0tD1 THR 336 HG23 -0.96 -0.01 -0.05 -0.04 1.22 0.15 3n0tD1 GLY 337 H 0.16 0.61 -0.40 -0.55 8.43 8.25 3n0tD1 GLY 337 HA2 0.16 -0.04 0.35 -0.51 4.01 3.97 3n0tD1 GLY 337 HA3 0.20 0.13 0.56 -0.51 4.01 4.39 3n0tD1 CYS 338 H 0.05 0.15 0.19 -0.55 8.50 8.33 3n0tD1 CYS 338 HA 0.33 0.12 0.73 -0.75 4.58 5.01 3n0tD1 CYS 338 HB2 0.14 0.11 0.10 -0.04 2.97 3.27 3n0tD1 CYS 338 HB3 0.26 0.09 0.05 -0.04 2.97 3.33 3n0tD1 GLY 339 H 0.00 0.01 0.16 -0.55 8.43 8.05 3n0tD1 GLY 339 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 3n0tD1 GLY 339 HA3 0.02 0.14 0.74 -0.51 4.01 4.40 3n0tD1 THR 340 H -0.01 0.26 0.22 -0.55 8.28 8.20 3n0tD1 THR 340 HA -0.17 0.15 0.70 -0.75 4.39 4.32 3n0tD1 THR 340 HB -0.14 -0.04 0.12 -0.04 4.32 4.21 3n0tD1 THR 340 HG23 -0.60 0.05 -0.16 -0.04 1.22 0.47 3n0tD1 GLY 341 H 0.06 0.18 0.14 -0.55 8.43 8.27 3n0tD1 GLY 341 HA2 0.09 0.10 0.36 -0.51 4.01 4.04 3n0tD1 GLY 341 HA3 0.08 0.17 0.77 -0.51 4.01 4.53 3n0tD1 PRO 342 HA 0.16 0.15 0.50 -0.51 4.44 4.74 3n0tD1 PRO 342 HB2 0.12 0.07 0.05 -0.04 2.28 2.48 3n0tD1 PRO 342 HB3 0.11 0.10 0.12 -0.04 2.02 2.30 3n0tD1 PRO 342 HG2 0.09 0.08 0.11 -0.04 2.03 2.26 3n0tD1 PRO 342 HG3 0.09 0.07 0.09 -0.04 2.03 2.24 3n0tD1 PRO 342 HD2 0.11 0.06 0.27 -0.04 3.68 4.08 3n0tD1 PRO 342 HD3 0.09 0.12 0.27 -0.04 3.65 4.10 3n0tD1 ASP 343 H 0.17 0.16 -0.02 -0.55 8.40 8.17 3n0tD1 ASP 343 HA 0.40 0.12 0.41 -0.75 4.63 4.81 3n0tD1 ASP 343 HB2 0.18 0.06 0.13 -0.04 2.71 3.04 3n0tD1 ASP 343 HB3 0.30 0.25 0.03 -0.04 2.70 3.24 3n0tD1 ALA 344 H 0.18 0.11 -0.58 -0.55 8.40 7.56 3n0tD1 ALA 344 HA 0.26 0.22 0.31 -0.75 4.34 4.38 3n0tD1 ALA 344 HB3 0.13 0.03 -0.50 -0.04 1.41 1.03 3n0tD1 ARG 345 H 0.23 0.32 -0.19 -0.55 8.46 8.27 3n0tD1 ARG 345 HA 0.47 0.03 0.46 -0.75 4.34 4.54 3n0tD1 ARG 345 HB2 0.28 0.03 0.19 -0.04 1.90 2.36 3n0tD1 ARG 345 HB3 0.63 0.12 0.05 -0.04 1.80 2.55 3n0tD1 ARG 345 HG2 0.36 -0.04 0.02 -0.04 1.67 1.97 3n0tD1 ARG 345 HG3 0.25 0.03 0.03 -0.04 1.67 1.94 3n0tD1 ARG 345 HD2 0.27 0.07 0.06 -0.04 3.22 3.58 3n0tD1 ARG 345 HD3 0.16 -0.08 -0.00 -0.04 3.22 3.26 3n0tD1 ALA 346 H 0.15 0.53 -0.18 -0.55 8.40 8.36 3n0tD1 ALA 346 HA -0.19 0.06 0.43 -0.75 4.34 3.89 3n0tD1 ALA 346 HB3 -0.34 0.02 0.03 -0.04 1.41 1.09 3n0tD1 TRP 347 H 0.44 0.52 -0.19 -0.55 7.97 8.19 3n0tD1 TRP 347 HA 0.09 -0.01 0.41 -0.75 4.62 4.36 3n0tD1 TRP 347 HB2 0.12 0.07 0.16 -0.04 3.23 3.53 3n0tD1 TRP 347 HB3 0.09 0.11 0.16 -0.04 3.23 3.54 3n0tD1 TRP 347 HD1 0.02 0.02 -0.07 -0.04 7.22 7.14 3n0tD1 TRP 347 HE1 -0.04 0.01 -0.09 -0.04 10.20 10.04 3n0tD1 TRP 347 HE3 -0.14 0.05 0.01 -0.04 7.59 7.46 3n0tD1 TRP 347 HZ2 -0.17 0.02 -0.07 -0.04 7.44 7.18 3n0tD1 TRP 347 HZ3 -1.43 -0.01 -0.03 -0.04 7.13 5.62 3n0tD1 TRP 347 HH2 -0.49 -0.01 -0.04 -0.04 7.19 6.60 3n0tD1 ASP 348 H 0.21 0.56 -0.23 -0.55 8.40 8.40 3n0tD1 ASP 348 HA -0.03 -0.08 0.34 -0.75 4.63 4.11 3n0tD1 ASP 348 HB2 0.32 0.09 0.13 -0.04 2.71 3.20 3n0tD1 ASP 348 HB3 0.49 0.18 0.12 -0.04 2.70 3.45 3n0tD1 TYR 349 H -0.25 0.43 -0.39 -0.55 8.29 7.53 3n0tD1 TYR 349 HA -0.88 0.03 0.45 -0.75 4.56 3.41 3n0tD1 TYR 349 HB2 -1.59 0.06 0.07 -0.04 3.06 1.56 3n0tD1 TYR 349 HB3 -0.64 0.12 0.12 -0.04 2.98 2.54 3n0tD1 TYR 349 HD2 -0.82 0.01 -0.07 -0.04 7.15 6.23 3n0tD1 TYR 349 HE2 -0.12 0.13 -0.04 -0.04 6.85 6.77 3n0tD1 GLN 350 H -0.31 0.46 -0.11 -0.55 8.47 7.96 3n0tD1 GLN 350 HA -0.33 -0.00 0.45 -0.75 4.36 3.72 3n0tD1 GLN 350 HB2 -0.86 0.13 0.17 -0.04 2.15 1.55 3n0tD1 GLN 350 HB3 -0.56 -0.13 0.05 -0.04 2.02 1.34 3n0tD1 GLN 350 HG2 -0.04 0.00 -0.09 -0.04 2.40 2.23 3n0tD1 GLN 350 HG3 0.01 0.28 0.01 -0.04 2.39 2.65 3n0tD1 GLN 350 HE21 0.47 -0.02 -0.17 -0.04 6.97 7.21 3n0tD1 GLN 350 HE22 0.09 -0.09 -0.12 -0.04 7.69 7.52 3n0tD1 ALA 351 H -0.73 0.55 -0.20 -0.55 8.40 7.47 3n0tD1 ALA 351 HA -0.43 0.17 0.47 -0.75 4.34 3.79 3n0tD1 ALA 351 HB3 -0.40 0.02 -0.10 -0.04 1.41 0.89 3n0tD1 CYS 352 H -0.34 0.29 -0.42 -0.55 8.50 7.48 3n0tD1 CYS 352 HA -0.05 0.06 0.56 -0.75 4.58 4.39 3n0tD1 CYS 352 HB2 -0.27 0.12 0.20 -0.04 2.97 2.97 3n0tD1 CYS 352 HB3 -0.12 -0.04 0.00 -0.04 2.97 2.76 3n0tD1 THR 353 H -0.32 0.15 -0.47 -0.55 8.28 7.09 3n0tD1 THR 353 HA -0.17 0.12 0.78 -0.75 4.39 4.36 3n0tD1 THR 353 HB -0.20 -0.06 -0.01 -0.04 4.32 4.00 3n0tD1 THR 353 HG23 -0.69 0.01 -0.18 -0.04 1.22 0.31 3n0tD1 GLU 354 H -0.14 0.25 0.21 -0.55 8.60 8.37 3n0tD1 GLU 354 HA 0.13 0.14 0.82 -0.75 4.29 4.62 3n0tD1 GLU 354 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 3n0tD1 GLU 354 HB3 0.23 -0.05 0.04 -0.04 1.99 2.17 3n0tD1 GLU 354 HG2 0.20 0.06 -0.07 -0.04 2.34 2.49 3n0tD1 GLU 354 HG3 0.04 0.08 0.07 -0.04 2.34 2.49 3n0tD1 ILE 355 H -0.19 0.57 0.20 -0.55 8.25 8.28 3n0tD1 ILE 355 HA -0.01 0.13 0.70 -0.75 4.18 4.24 3n0tD1 ILE 355 HB -0.49 -0.02 -0.14 -0.04 1.89 1.20 3n0tD1 ILE 355 HG12 -0.31 0.07 -0.00 -0.04 1.49 1.21 3n0tD1 ILE 355 HG13 -0.54 -0.05 -0.10 -0.04 1.21 0.48 3n0tD1 ILE 355 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.79 3n0tD1 ILE 355 HD13 0.09 -0.01 -0.14 -0.04 0.88 0.78 3n0tD1 ASN 356 H 0.01 0.56 0.28 -0.55 8.53 8.84 3n0tD1 ASN 356 HA -0.02 0.10 0.69 -0.75 4.76 4.78 3n0tD1 ASN 356 HB2 -0.00 0.04 0.06 -0.04 2.88 2.93 3n0tD1 ASN 356 HB3 -0.02 -0.11 0.05 -0.04 2.79 2.67 3n0tD1 ASN 356 HD21 0.04 -0.13 0.09 -0.04 7.03 6.99 3n0tD1 ASN 356 HD22 0.03 0.08 0.10 -0.04 7.74 7.90 3n0tD1 LEU 357 H -0.01 0.31 0.04 -0.55 8.37 8.16 3n0tD1 LEU 357 HA -0.10 0.18 0.61 -0.75 4.35 4.28 3n0tD1 LEU 357 HB2 0.06 0.05 0.16 -0.04 1.64 1.87 3n0tD1 LEU 357 HB3 0.30 -0.08 0.12 -0.04 1.64 1.93 3n0tD1 LEU 357 HG 0.11 0.01 -0.60 -0.04 1.64 1.12 3n0tD1 LEU 357 HD13 0.32 0.00 -0.10 -0.04 0.93 1.11 3n0tD1 LEU 357 HD23 0.43 0.00 -0.10 -0.04 0.89 1.18 3n0tD1 THR 358 H -0.17 0.20 -0.20 -0.55 8.28 7.56 3n0tD1 THR 358 HA 0.23 0.11 0.47 -0.75 4.39 4.45 3n0tD1 THR 358 HB 0.14 0.02 0.01 -0.04 4.32 4.44 3n0tD1 THR 358 HG23 0.17 -0.01 -0.09 -0.04 1.22 1.25 3n0tD1 PHE 359 H -0.04 0.47 0.27 -0.55 8.34 8.49 3n0tD1 PHE 359 HA 0.09 0.37 1.10 -0.75 4.62 5.43 3n0tD1 PHE 359 HB2 -0.12 -0.02 0.05 -0.04 3.15 3.03 3n0tD1 PHE 359 HB3 0.05 -0.04 -0.03 -0.04 3.06 3.00 3n0tD1 PHE 359 HD2 -0.11 0.13 -0.08 -0.04 7.28 7.18 3n0tD1 PHE 359 HE2 0.10 0.04 -0.07 -0.04 7.38 7.41 3n0tD1 PHE 359 HZ 0.11 0.01 -0.07 -0.04 7.32 7.34 3n0tD1 ALA 360 H 0.33 0.49 0.31 -0.55 8.40 8.98 3n0tD1 ALA 360 HA 0.18 0.32 0.97 -0.75 4.34 5.06 3n0tD1 ALA 360 HB3 0.13 -0.02 0.02 -0.04 1.41 1.50 3n0tD1 SER 361 H -0.03 0.54 0.24 -0.55 8.46 8.67 3n0tD1 SER 361 HA 0.05 0.00 0.50 -0.75 4.49 4.28 3n0tD1 SER 361 HB2 -0.13 -0.10 0.01 -0.04 3.95 3.70 3n0tD1 SER 361 HB3 -0.62 0.02 0.01 -0.04 3.93 3.30 3n0tD1 ASN 362 H -0.03 -0.07 0.03 -0.55 8.53 7.91 3n0tD1 ASN 362 HA -0.04 0.18 0.68 -0.75 4.76 4.83 3n0tD1 ASN 362 HB2 -0.01 0.07 0.04 -0.04 2.88 2.94 3n0tD1 ASN 362 HB3 0.01 0.09 -0.16 -0.04 2.79 2.68 3n0tD1 ASN 362 HD21 0.03 0.01 -0.06 -0.04 7.03 6.96 3n0tD1 ASN 362 HD22 0.03 0.08 -0.14 -0.04 7.74 7.67 3n0tD1 ASN 363 H -0.10 -0.06 0.02 -0.55 8.53 7.84 3n0tD1 ASN 363 HA -0.15 0.29 0.20 -0.75 4.76 4.34 3n0tD1 ASN 363 HB2 -0.16 -0.06 -0.19 -0.04 2.88 2.43 3n0tD1 ASN 363 HB3 -0.09 0.09 0.11 -0.04 2.79 2.86 3n0tD1 ASN 363 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.93 3n0tD1 ASN 363 HD22 -0.06 -0.02 0.02 -0.04 7.74 7.63 3n0tD1 VAL 364 H -0.05 -0.24 -0.21 -0.55 8.24 7.19 3n0tD1 VAL 364 HA -0.05 0.26 0.80 -0.75 4.13 4.39 3n0tD1 VAL 364 HB -0.02 -0.13 0.03 -0.04 2.12 1.96 3n0tD1 VAL 364 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 3n0tD1 VAL 364 HG23 -0.02 0.05 -0.18 -0.04 0.95 0.76 3n0tD1 THR 365 H -0.02 -0.02 0.07 -0.55 8.28 7.76 3n0tD1 THR 365 HA -0.03 0.22 0.57 -0.75 4.39 4.40 3n0tD1 THR 365 HB 0.00 0.05 0.13 -0.04 4.32 4.47 3n0tD1 THR 365 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 3n0tD1 ASP 366 H -0.08 0.12 -0.36 -0.55 8.40 7.53 3n0tD1 ASP 366 HA -0.14 0.19 0.37 -0.75 4.63 4.30 3n0tD1 ASP 366 HB2 -0.12 -0.02 0.07 -0.04 2.71 2.60 3n0tD1 ASP 366 HB3 0.03 0.17 -0.25 -0.04 2.70 2.61 3n0tD1 MET 367 H -0.55 0.15 0.11 -0.55 8.47 7.63 3n0tD1 MET 367 HA -0.28 0.19 0.55 -0.75 4.52 4.23 3n0tD1 MET 367 HB2 -0.35 0.05 0.07 -0.04 2.15 1.89 3n0tD1 MET 367 HB3 -0.33 0.02 0.07 -0.04 2.03 1.74 3n0tD1 MET 367 HG2 -1.16 -0.11 0.09 -0.04 2.63 1.41 3n0tD1 MET 367 HG3 -1.24 0.03 -0.18 -0.04 2.56 1.13 3n0tD1 MET 367 HE3 -0.81 0.01 -0.09 -0.04 2.10 1.17 3n0tD1 PHE 368 H -0.66 -0.10 -0.20 -0.55 8.34 6.83 3n0tD1 PHE 368 HA -0.96 0.16 0.43 -0.75 4.62 3.50 3n0tD1 PHE 368 HB2 -0.47 -0.14 -0.02 -0.04 3.15 2.48 3n0tD1 PHE 368 HB3 -0.70 0.13 0.04 -0.04 3.06 2.49 3n0tD1 PHE 368 HD2 -0.45 0.00 -0.01 -0.04 7.28 6.78 3n0tD1 PHE 368 HE2 -0.71 0.05 0.01 -0.04 7.38 6.69 3n0tD1 PHE 368 HZ -0.19 0.02 -0.07 -0.04 7.32 7.04 3n0tD1 PRO 369 HA -0.33 0.14 0.30 -0.51 4.44 4.04 3n0tD1 PRO 369 HB2 -0.44 0.04 -0.13 -0.04 2.28 1.71 3n0tD1 PRO 369 HB3 -0.53 0.05 0.03 -0.04 2.02 1.53 3n0tD1 PRO 369 HG2 -2.16 0.02 0.04 -0.04 2.03 -0.11 3n0tD1 PRO 369 HG3 -1.40 0.07 0.04 -0.04 2.03 0.70 3n0tD1 PRO 369 HD2 -0.89 0.10 0.09 -0.04 3.68 2.94 3n0tD1 PRO 369 HD3 -2.09 0.12 0.19 -0.04 3.65 1.82 3n0tD1 ASP 370 H -0.12 0.15 -0.04 -0.55 8.40 7.84 3n0tD1 ASP 370 HA -0.08 0.08 0.24 -0.75 4.63 4.11 3n0tD1 ASP 370 HB2 -0.05 0.14 0.04 -0.04 2.71 2.80 3n0tD1 ASP 370 HB3 -0.03 -0.04 0.15 -0.04 2.70 2.74 3n0tD1 LEU 371 H -0.11 0.35 0.11 -0.55 8.37 8.17 3n0tD1 LEU 371 HA -0.01 0.17 0.85 -0.75 4.35 4.60 3n0tD1 LEU 371 HB2 -0.17 -0.06 0.14 -0.04 1.64 1.51 3n0tD1 LEU 371 HB3 -0.04 0.03 0.04 -0.04 1.64 1.63 3n0tD1 LEU 371 HG -0.10 -0.07 -0.63 -0.04 1.64 0.80 3n0tD1 LEU 371 HD13 -0.29 0.01 -0.15 -0.04 0.93 0.46 3n0tD1 LEU 371 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 3n0tD1 PRO 372 HA 0.07 0.06 0.68 -0.51 4.44 4.74 3n0tD1 PRO 372 HB2 0.02 -0.03 -0.10 -0.04 2.28 2.13 3n0tD1 PRO 372 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 3n0tD1 PRO 372 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 3n0tD1 PRO 372 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 3n0tD1 PRO 372 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 3n0tD1 PRO 372 HD3 0.01 0.27 -0.19 -0.04 3.65 3.70 3n0tD1 PHE 373 H 0.16 0.22 0.07 -0.55 8.34 8.24 3n0tD1 PHE 373 HA 0.01 0.08 0.66 -0.75 4.62 4.61 3n0tD1 PHE 373 HB2 0.05 0.13 -0.09 -0.04 3.15 3.20 3n0tD1 PHE 373 HB3 0.05 -0.02 -0.12 -0.04 3.06 2.92 3n0tD1 PHE 373 HD2 -0.01 -0.06 -0.09 -0.04 7.28 7.09 3n0tD1 PHE 373 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.21 3n0tD1 PHE 373 HZ -0.02 0.01 0.02 -0.04 7.32 7.29 3n0tD1 THR 374 H -0.46 0.18 0.11 -0.55 8.28 7.56 3n0tD1 THR 374 HA -0.09 0.28 0.80 -0.75 4.39 4.62 3n0tD1 THR 374 HB -0.09 -0.09 0.15 -0.04 4.32 4.24 3n0tD1 THR 374 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.06 3n0tD1 ASP 375 H -0.11 0.24 0.17 -0.55 8.40 8.16 3n0tD1 ASP 375 HA -0.19 0.15 0.47 -0.75 4.63 4.31 3n0tD1 ASP 375 HB2 -0.10 -0.02 0.18 -0.04 2.71 2.73 3n0tD1 ASP 375 HB3 -0.17 0.08 0.05 -0.04 2.70 2.62 3n0tD1 GLU 376 H -0.12 0.07 -0.11 -0.55 8.60 7.89 3n0tD1 GLU 376 HA -0.10 0.13 0.38 -0.75 4.29 3.94 3n0tD1 LEU 377 H -0.20 -0.00 -0.28 -0.55 8.37 7.34 3n0tD1 LEU 377 HA -0.09 0.08 0.48 -0.75 4.35 4.06 3n0tD1 LEU 377 HB2 -0.28 -0.20 0.13 -0.04 1.64 1.25 3n0tD1 LEU 377 HB3 -0.36 0.11 -0.01 -0.04 1.64 1.34 3n0tD1 LEU 377 HG -0.07 -0.03 -0.02 -0.04 1.64 1.49 3n0tD1 LEU 377 HD13 -0.06 0.03 -0.05 -0.04 0.93 0.81 3n0tD1 LEU 377 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 3n0tD1 ARG 378 H -0.39 0.48 -0.06 -0.55 8.46 7.95 3n0tD1 ARG 378 HA -0.06 0.03 0.46 -0.75 4.34 4.02 3n0tD1 ARG 378 HB2 -0.43 -0.00 0.07 -0.04 1.90 1.50 3n0tD1 ARG 378 HB3 -0.21 0.01 0.19 -0.04 1.80 1.75 3n0tD1 ARG 378 HG2 -0.01 0.03 -0.06 -0.04 1.67 1.59 3n0tD1 ARG 378 HG3 0.22 0.02 0.05 -0.04 1.67 1.91 3n0tD1 ARG 378 HD2 0.17 -0.07 -0.02 -0.04 3.22 3.26 3n0tD1 ARG 378 HD3 -0.07 -0.10 -0.01 -0.04 3.22 3.00 3n0tD1 GLN 379 H -0.24 0.71 0.01 -0.55 8.47 8.41 3n0tD1 GLN 379 HA -0.34 0.08 0.42 -0.75 4.36 3.77 3n0tD1 GLN 379 HB2 -0.27 0.03 0.21 -0.04 2.15 2.08 3n0tD1 GLN 379 HB3 -0.38 -0.02 0.02 -0.04 2.02 1.60 3n0tD1 GLN 379 HG2 -2.14 0.01 0.09 -0.04 2.40 0.31 3n0tD1 GLN 379 HG3 -0.72 0.01 0.12 -0.04 2.39 1.75 3n0tD1 GLN 379 HE21 -0.19 -0.08 -0.08 -0.04 6.97 6.58 3n0tD1 GLN 379 HE22 -0.45 0.03 -0.02 -0.04 7.69 7.21 3n0tD1 ARG 380 H -0.05 0.36 -0.16 -0.55 8.46 8.06 3n0tD1 ARG 380 HA 0.06 0.02 0.40 -0.75 4.34 4.06 3n0tD1 TYR 381 H 0.13 0.44 0.00 -0.55 8.29 8.31 3n0tD1 TYR 381 HA 0.02 -0.03 0.29 -0.75 4.56 4.08 3n0tD1 TYR 381 HB2 0.04 -0.02 0.08 -0.04 3.06 3.11 3n0tD1 TYR 381 HB3 0.03 0.13 0.12 -0.04 2.98 3.22 3n0tD1 TYR 381 HD2 0.09 0.03 -0.10 -0.04 7.15 7.14 3n0tD1 TYR 381 HE2 0.14 -0.02 -0.02 -0.04 6.85 6.92 3n0tD1 CYS 382 H 0.10 0.66 -0.20 -0.55 8.50 8.51 3n0tD1 CYS 382 HA 0.02 -0.07 0.55 -0.75 4.58 4.32 3n0tD1 CYS 382 HB2 0.01 0.14 0.21 -0.04 2.97 3.28 3n0tD1 CYS 382 HB3 0.06 0.01 0.08 -0.04 2.97 3.08 3n0tD1 LEU 383 H 0.04 0.60 0.07 -0.55 8.37 8.53 3n0tD1 LEU 383 HA 0.10 -0.09 0.50 -0.75 4.35 4.11 3n0tD1 LEU 383 HB2 0.10 0.13 0.24 -0.04 1.64 2.06 3n0tD1 LEU 383 HB3 0.09 -0.09 -0.01 -0.04 1.64 1.59 3n0tD1 LEU 383 HG 0.27 0.22 0.06 -0.04 1.64 2.15 3n0tD1 LEU 383 HD13 0.38 -0.04 -0.06 -0.04 0.93 1.17 3n0tD1 LEU 383 HD23 0.21 -0.05 -0.23 -0.04 0.89 0.78 3n0tD1 ASP 384 H -0.04 0.53 -0.00 -0.55 8.40 8.33 3n0tD1 ASP 384 HA -0.05 0.09 0.59 -0.75 4.63 4.51 3n0tD1 THR 385 H -0.25 0.18 -0.35 -0.55 8.28 7.32 3n0tD1 THR 385 HA -0.44 0.11 0.83 -0.75 4.39 4.14 3n0tD1 THR 385 HB -0.74 0.03 0.15 -0.04 4.32 3.72 3n0tD1 THR 385 HG23 -0.98 -0.03 -0.06 -0.04 1.22 0.11 3n0tD1 TRP 386 H -0.03 0.57 0.21 -0.55 7.97 8.18 3n0tD1 TRP 386 HA 0.04 0.13 0.91 -0.75 4.62 4.94 3n0tD1 TRP 386 HB2 0.04 0.10 0.08 -0.04 3.23 3.41 3n0tD1 TRP 386 HB3 0.29 -0.06 0.10 -0.04 3.23 3.52 3n0tD1 TRP 386 HD1 -0.04 0.03 -0.05 -0.04 7.22 7.12 3n0tD1 TRP 386 HE1 0.11 -0.07 -0.17 -0.04 10.20 10.03 3n0tD1 TRP 386 HE3 0.06 -0.12 0.01 -0.04 7.59 7.49 3n0tD1 TRP 386 HZ2 0.12 -0.07 0.02 -0.04 7.44 7.47 3n0tD1 TRP 386 HZ3 0.01 -0.02 -0.70 -0.04 7.13 6.38 3n0tD1 TRP 386 HH2 0.07 0.25 -0.11 -0.04 7.19 7.36 3n0tD1 GLY 387 H 0.06 0.24 0.02 -0.55 8.43 8.20 3n0tD1 GLY 387 HA2 0.07 0.18 0.43 -0.51 4.01 4.18 3n0tD1 GLY 387 HA3 0.09 -0.03 0.41 -0.51 4.01 3.96 3n0tD1 VAL 388 H 0.17 0.27 -0.23 -0.55 8.24 7.90 3n0tD1 VAL 388 HA 0.14 0.13 0.78 -0.75 4.13 4.43 3n0tD1 VAL 388 HB 0.04 0.01 -0.06 -0.04 2.12 2.07 3n0tD1 VAL 388 HG13 0.20 0.05 -0.19 -0.04 0.97 0.99 3n0tD1 VAL 388 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.65 3n0tD1 TRP 389 H 0.24 0.18 0.10 -0.55 7.97 7.95 3n0tD1 TRP 389 HA -0.01 0.16 0.79 -0.75 4.62 4.81 3n0tD1 TRP 389 HB2 -0.01 -0.04 -0.01 -0.04 3.23 3.13 3n0tD1 TRP 389 HB3 -0.02 -0.04 0.13 -0.04 3.23 3.27 3n0tD1 TRP 389 HD1 -0.02 -0.02 -0.09 -0.04 7.22 7.05 3n0tD1 TRP 389 HE1 -0.01 -0.07 0.02 -0.04 10.20 10.11 3n0tD1 TRP 389 HE3 -0.00 0.05 -0.01 -0.04 7.59 7.58 3n0tD1 TRP 389 HZ2 -0.01 -0.04 0.01 -0.04 7.44 7.36 3n0tD1 TRP 389 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.03 3n0tD1 TRP 389 HH2 -0.01 -0.05 -0.00 -0.04 7.19 7.09 3n0tD1 PRO 390 HA -0.10 0.16 0.60 -0.51 4.44 4.58 3n0tD1 PRO 390 HB2 -0.26 -0.13 -0.08 -0.04 2.28 1.76 3n0tD1 PRO 390 HB3 -0.14 0.08 -0.13 -0.04 2.02 1.79 3n0tD1 PRO 390 HG2 -0.28 -0.13 -0.04 -0.04 2.03 1.54 3n0tD1 PRO 390 HG3 -0.15 0.25 0.04 -0.04 2.03 2.13 3n0tD1 PRO 390 HD2 -0.89 -0.03 0.21 -0.04 3.68 2.93 3n0tD1 PRO 390 HD3 -0.25 0.21 0.26 -0.04 3.65 3.83 3n0tD1 ARG 391 H -0.01 0.58 0.13 -0.55 8.46 8.61 3n0tD1 ARG 391 HA 0.08 0.14 0.82 -0.75 4.34 4.63 3n0tD1 ARG 391 HB2 0.08 0.05 0.26 -0.04 1.90 2.25 3n0tD1 ARG 391 HB3 0.15 -0.15 0.21 -0.04 1.80 1.96 3n0tD1 ARG 391 HG2 0.10 -0.00 0.03 -0.04 1.67 1.76 3n0tD1 ARG 391 HG3 0.07 0.17 -0.17 -0.04 1.67 1.70 3n0tD1 ARG 391 HD2 -0.21 -0.03 0.04 -0.04 3.22 2.98 3n0tD1 ARG 391 HD3 -0.15 -0.05 0.03 -0.04 3.22 3.02 3n0tD1 PRO 392 HA 0.02 0.18 0.44 -0.51 4.44 4.57 3n0tD1 PRO 392 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 3n0tD1 PRO 392 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 3n0tD1 PRO 392 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 3n0tD1 PRO 392 HG3 -0.08 0.00 0.02 -0.04 2.03 1.93 3n0tD1 PRO 392 HD2 0.01 0.11 0.11 -0.04 3.68 3.86 3n0tD1 PRO 392 HD3 -0.13 0.21 -0.35 -0.04 3.65 3.34 3n0tD1 ASP 393 H 0.09 0.04 -0.44 -0.55 8.40 7.55 3n0tD1 ASP 393 HA 0.05 0.18 0.59 -0.75 4.63 4.70 3n0tD1 ASP 393 HB2 0.08 0.02 0.05 -0.04 2.71 2.82 3n0tD1 ASP 393 HB3 0.07 0.02 0.03 -0.04 2.70 2.78 3n0tD1 TRP 394 H 0.26 0.40 -0.11 -0.55 7.97 7.97 3n0tD1 TRP 394 HA -0.02 0.03 0.41 -0.75 4.62 4.30 3n0tD1 TRP 394 HB2 -0.01 -0.02 0.16 -0.04 3.23 3.31 3n0tD1 TRP 394 HB3 -0.01 0.20 0.23 -0.04 3.23 3.61 3n0tD1 TRP 394 HD1 0.00 0.01 -0.04 -0.04 7.22 7.15 3n0tD1 TRP 394 HE1 -0.05 -0.08 -0.03 -0.04 10.20 10.00 3n0tD1 TRP 394 HE3 -0.03 -0.01 0.04 -0.04 7.59 7.55 3n0tD1 TRP 394 HZ2 -0.17 0.00 -0.02 -0.04 7.44 7.21 3n0tD1 TRP 394 HZ3 -0.05 0.03 -0.02 -0.04 7.13 7.05 3n0tD1 TRP 394 HH2 -0.10 0.05 -0.03 -0.04 7.19 7.08 3n0tD1 LEU 395 H 0.05 0.35 0.05 -0.55 8.37 8.27 3n0tD1 LEU 395 HA -0.31 -0.01 0.44 -0.75 4.35 3.72 3n0tD1 LEU 395 HB2 0.07 0.28 0.21 -0.04 1.64 2.15 3n0tD1 LEU 395 HB3 0.03 0.08 0.05 -0.04 1.64 1.76 3n0tD1 LEU 395 HG 0.21 -0.08 0.06 -0.04 1.64 1.79 3n0tD1 LEU 395 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.97 3n0tD1 LEU 395 HD23 0.13 0.03 -0.19 -0.04 0.89 0.82 3n0tD1 LEU 396 H -0.08 0.25 -0.38 -0.55 8.37 7.61 3n0tD1 LEU 396 HA -0.03 -0.03 0.43 -0.75 4.35 3.97 3n0tD1 LEU 396 HB2 0.00 0.13 0.10 -0.04 1.64 1.84 3n0tD1 LEU 396 HB3 -0.02 0.16 0.11 -0.04 1.64 1.85 3n0tD1 LEU 396 HG 0.00 0.02 -0.21 -0.04 1.64 1.41 3n0tD1 LEU 396 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 3n0tD1 LEU 396 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 3n0tD1 THR 397 H -0.21 0.31 -0.04 -0.55 8.28 7.79 3n0tD1 THR 397 HA -0.12 0.02 0.44 -0.75 4.39 3.98 3n0tD1 THR 397 HB -0.43 0.12 0.25 -0.04 4.32 4.22 3n0tD1 THR 397 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.11 3n0tD1 SER 398 H -1.04 0.58 -0.02 -0.55 8.46 7.43 3n0tD1 SER 398 HA -0.80 0.07 0.38 -0.75 4.49 3.39 3n0tD1 SER 398 HB2 -2.36 0.04 0.06 -0.04 3.95 1.65 3n0tD1 SER 398 HB3 -1.65 -0.01 0.02 -0.04 3.93 2.25 3n0tD1 PHE 399 H -0.43 0.57 -0.05 -0.55 8.34 7.88 3n0tD1 PHE 399 HA -0.77 0.25 0.89 -0.75 4.62 4.23 3n0tD1 PHE 399 HB2 -0.57 0.04 0.10 -0.04 3.15 2.68 3n0tD1 PHE 399 HB3 -0.96 -0.03 0.13 -0.04 3.06 2.16 3n0tD1 PHE 399 HD2 -0.62 0.07 -0.01 -0.04 7.28 6.68 3n0tD1 PHE 399 HE2 -0.18 -0.03 -0.09 -0.04 7.38 7.05 3n0tD1 PHE 399 HZ -0.06 -0.13 -0.16 -0.04 7.32 6.94 3n0tD1 TRP 400 H 0.12 0.37 -0.17 -0.55 7.97 7.75 3n0tD1 TRP 400 HA -0.07 0.13 0.31 -0.75 4.62 4.23 3n0tD1 TRP 400 HB2 0.02 0.05 -0.14 -0.04 3.23 3.11 3n0tD1 TRP 400 HB3 -0.02 -0.02 0.11 -0.04 3.23 3.25 3n0tD1 TRP 400 HD1 -0.17 0.10 -0.26 -0.04 7.22 6.85 3n0tD1 TRP 400 HE1 -0.13 0.06 -0.05 -0.04 10.20 10.03 3n0tD1 TRP 400 HE3 0.04 0.02 -0.01 -0.04 7.59 7.59 3n0tD1 TRP 400 HZ2 -0.03 0.06 -0.11 -0.04 7.44 7.31 3n0tD1 TRP 400 HZ3 0.03 -0.11 -0.13 -0.04 7.13 6.89 3n0tD1 TRP 400 HH2 -0.00 0.15 -0.10 -0.04 7.19 7.20 3n0tD1 GLY 401 H 0.08 0.13 -0.49 -0.55 8.43 7.61 3n0tD1 GLY 401 HA2 0.07 0.10 0.25 -0.51 4.01 3.92 3n0tD1 GLY 401 HA3 0.07 -0.06 0.45 -0.51 4.01 3.96 3n0tD1 GLY 402 H 0.06 0.09 0.23 -0.55 8.43 8.27 3n0tD1 GLY 402 HA2 0.01 0.11 0.56 -0.51 4.01 4.18 3n0tD1 GLY 402 HA3 0.03 -0.02 0.27 -0.51 4.01 3.78 3n0tD1 ASP 403 H 0.11 0.37 0.07 -0.55 8.40 8.40 3n0tD1 ASP 403 HA 0.07 0.03 0.59 -0.75 4.63 4.57 3n0tD1 ASP 403 HB2 0.04 -0.05 0.15 -0.04 2.71 2.82 3n0tD1 ASP 403 HB3 0.08 0.15 0.26 -0.04 2.70 3.15 3n0tD1 LEU 404 H 0.14 0.44 0.10 -0.55 8.37 8.50 3n0tD1 LEU 404 HA 0.52 0.19 0.71 -0.75 4.35 5.02 3n0tD1 LEU 404 HB2 0.20 0.00 0.03 -0.04 1.64 1.83 3n0tD1 LEU 404 HB3 0.30 -0.03 0.08 -0.04 1.64 1.95 3n0tD1 LEU 404 HG 0.18 -0.05 -0.59 -0.04 1.64 1.14 3n0tD1 LEU 404 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.91 3n0tD1 LEU 404 HD23 0.23 0.05 -0.16 -0.04 0.89 0.96 3n0tD1 ARG 405 H 0.09 0.10 -0.23 -0.55 8.46 7.87 3n0tD1 ARG 405 HA 0.07 0.11 0.36 -0.75 4.34 4.13 3n0tD1 ARG 405 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.88 3n0tD1 ARG 405 HB3 0.01 0.03 0.04 -0.04 1.80 1.85 3n0tD1 ARG 405 HG2 0.03 0.11 0.08 -0.04 1.67 1.85 3n0tD1 ARG 405 HG3 0.04 -0.11 0.07 -0.04 1.67 1.63 3n0tD1 ARG 405 HD2 0.00 0.02 0.03 -0.04 3.22 3.22 3n0tD1 ARG 405 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 3n0tD1 ALA 406 H -0.01 0.05 -0.18 -0.55 8.40 7.71 3n0tD1 ALA 406 HA -0.01 0.13 0.56 -0.75 4.34 4.27 3n0tD1 ALA 406 HB3 -0.20 -0.00 0.04 -0.04 1.41 1.20 3n0tD1 ALA 407 H 0.26 0.05 -0.52 -0.55 8.40 7.65 3n0tD1 ALA 407 HA 0.26 0.16 0.49 -0.75 4.34 4.50 3n0tD1 ALA 407 HB3 0.31 0.03 0.00 -0.04 1.41 1.71 3n0tD1 SER 408 H 0.01 0.34 0.08 -0.55 8.46 8.34 3n0tD1 SER 408 HA 0.01 -0.03 0.47 -0.75 4.49 4.18 3n0tD1 SER 408 HB2 -0.04 -0.07 0.04 -0.04 3.95 3.84 3n0tD1 SER 408 HB3 0.01 0.09 -0.18 -0.04 3.93 3.81 3n0tD1 ASN 409 H -0.05 0.05 -0.01 -0.55 8.53 7.96 3n0tD1 ASN 409 HA -0.17 0.12 0.42 -0.75 4.76 4.37 3n0tD1 ASN 409 HB2 -0.70 0.20 0.03 -0.04 2.88 2.37 3n0tD1 ASN 409 HB3 -2.11 -0.09 0.32 -0.04 2.79 0.87 3n0tD1 ASN 409 HD21 -0.18 -0.07 0.06 -0.04 7.03 6.79 3n0tD1 ASN 409 HD22 -0.52 0.80 0.26 -0.04 7.74 8.25 3n0tD1 ILE 410 H -0.03 0.25 0.10 -0.55 8.25 8.01 3n0tD1 ILE 410 HA -0.28 0.29 0.90 -0.75 4.18 4.32 3n0tD1 ILE 410 HB -0.29 -0.10 -0.01 -0.04 1.89 1.44 3n0tD1 ILE 410 HG12 -0.33 0.01 -0.02 -0.04 1.49 1.12 3n0tD1 ILE 410 HG13 -0.30 0.16 -0.80 -0.04 1.21 0.23 3n0tD1 ILE 410 HG23 -0.90 -0.00 -0.11 -0.04 0.93 -0.12 3n0tD1 ILE 410 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.61 3n0tD1 ILE 411 H 0.05 0.51 0.30 -0.55 8.25 8.56 3n0tD1 ILE 411 HA 0.04 0.23 0.83 -0.75 4.18 4.53 3n0tD1 ILE 411 HB 0.01 -0.07 0.18 -0.04 1.89 1.98 3n0tD1 ILE 411 HG12 -0.04 0.02 -0.08 -0.04 1.49 1.35 3n0tD1 ILE 411 HG13 0.20 0.02 -0.16 -0.04 1.21 1.22 3n0tD1 ILE 411 HG23 -0.02 -0.03 -0.25 -0.04 0.93 0.59 3n0tD1 ILE 411 HD13 -0.36 -0.02 -0.04 -0.04 0.88 0.43 3n0tD1 PHE 412 H 0.13 0.81 0.31 -0.55 8.34 9.04 3n0tD1 PHE 412 HA -0.02 0.26 0.97 -0.75 4.62 5.08 3n0tD1 PHE 412 HB2 0.02 0.03 0.15 -0.04 3.15 3.31 3n0tD1 PHE 412 HB3 0.01 -0.00 0.14 -0.04 3.06 3.17 3n0tD1 PHE 412 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 3n0tD1 PHE 412 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 3n0tD1 PHE 412 HZ -0.04 0.06 -0.05 -0.04 7.32 7.24 3n0tD1 SER 413 H 0.06 0.46 0.26 -0.55 8.46 8.70 3n0tD1 SER 413 HA 0.06 0.35 1.19 -0.75 4.49 5.34 3n0tD1 SER 413 HB2 0.01 -0.01 0.03 -0.04 3.95 3.95 3n0tD1 SER 413 HB3 0.01 0.04 -0.06 -0.04 3.93 3.87 3n0tD1 ASN 414 H 0.05 0.76 0.46 -0.55 8.53 9.25 3n0tD1 ASN 414 HA 0.06 -0.06 0.76 -0.75 4.76 4.77 3n0tD1 ASN 414 HB2 0.06 0.10 0.00 -0.04 2.88 3.00 3n0tD1 ASN 414 HB3 0.07 0.06 0.09 -0.04 2.79 2.97 3n0tD1 ASN 414 HD21 0.09 -0.11 -0.20 -0.04 7.03 6.77 3n0tD1 ASN 414 HD22 0.08 0.19 -0.30 -0.04 7.74 7.67 3n0tD1 GLY 415 H 0.06 0.15 0.24 -0.55 8.43 8.34 3n0tD1 GLY 415 HA2 0.02 0.22 1.05 -0.51 4.01 4.79 3n0tD1 GLY 415 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 3n0tD1 ASN 416 H 0.00 0.19 0.42 -0.55 8.53 8.59 3n0tD1 ASN 416 HA 0.00 0.15 0.61 -0.75 4.76 4.77 3n0tD1 ASN 416 HB2 -0.01 0.08 0.13 -0.04 2.88 3.03 3n0tD1 ASN 416 HB3 -0.00 0.02 0.13 -0.04 2.79 2.89 3n0tD1 ASN 416 HD21 -0.01 0.00 0.09 -0.04 7.03 7.06 3n0tD1 ASN 416 HD22 -0.01 0.09 0.05 -0.04 7.74 7.83 3n0tD1 LEU 417 H -0.02 0.32 0.08 -0.55 8.37 8.20 3n0tD1 LEU 417 HA -0.07 0.13 0.51 -0.75 4.35 4.16 3n0tD1 LEU 417 HB2 -0.08 0.05 -0.13 -0.04 1.64 1.44 3n0tD1 LEU 417 HB3 -0.11 0.03 0.13 -0.04 1.64 1.66 3n0tD1 LEU 417 HG -0.04 -0.23 -0.03 -0.04 1.64 1.30 3n0tD1 LEU 417 HD13 -0.07 0.04 -0.10 -0.04 0.93 0.76 3n0tD1 LEU 417 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 3n0tD1 ASP 418 H 0.01 0.20 -0.53 -0.55 8.40 7.53 3n0tD1 ASP 418 HA 0.04 0.17 0.52 -0.75 4.63 4.61 3n0tD1 ASP 418 HB2 0.09 0.13 -0.04 -0.04 2.71 2.85 3n0tD1 ASP 418 HB3 0.10 0.08 0.18 -0.04 2.70 3.02 3n0tD1 PRO 419 HA -0.27 0.12 0.41 -0.51 4.44 4.19 3n0tD1 PRO 419 HB2 -1.55 0.05 -0.00 -0.04 2.28 0.73 3n0tD1 PRO 419 HB3 -0.59 0.04 -0.08 -0.04 2.02 1.35 3n0tD1 PRO 419 HG2 -0.38 -0.02 0.01 -0.04 2.03 1.60 3n0tD1 PRO 419 HG3 -0.38 0.10 0.04 -0.04 2.03 1.75 3n0tD1 PRO 419 HD2 0.01 -0.00 0.13 -0.04 3.68 3.78 3n0tD1 PRO 419 HD3 -0.13 0.37 0.07 -0.04 3.65 3.91 3n0tD1 TRP 420 H 0.24 0.09 -0.31 -0.55 7.97 7.45 3n0tD1 TRP 420 HA 0.17 0.13 0.52 -0.75 4.62 4.70 3n0tD1 TRP 420 HB2 0.28 -0.03 0.01 -0.04 3.23 3.45 3n0tD1 TRP 420 HB3 0.21 0.01 -0.05 -0.04 3.23 3.36 3n0tD1 TRP 420 HD1 -0.25 -0.02 0.03 -0.04 7.22 6.94 3n0tD1 TRP 420 HE1 -0.17 0.08 -0.01 -0.04 10.20 10.06 3n0tD1 TRP 420 HE3 0.13 -0.06 0.03 -0.04 7.59 7.65 3n0tD1 TRP 420 HZ2 -0.37 0.09 -0.04 -0.04 7.44 7.07 3n0tD1 TRP 420 HZ3 0.23 0.03 -0.04 -0.04 7.13 7.31 3n0tD1 TRP 420 HH2 -0.11 0.02 -0.05 -0.04 7.19 7.01 3n0tD1 ALA 421 H 0.18 0.30 -0.34 -0.55 8.40 7.99 3n0tD1 ALA 421 HA 0.15 -0.03 0.27 -0.75 4.34 3.98 3n0tD1 ALA 421 HB3 0.06 0.05 0.09 -0.04 1.41 1.57 3n0tD1 GLY 422 H 0.05 0.23 -0.39 -0.55 8.43 7.77 3n0tD1 GLY 422 HA2 0.05 0.08 0.30 -0.51 4.01 3.93 3n0tD1 GLY 422 HA3 0.04 0.03 0.21 -0.51 4.01 3.77 3n0tD1 GLY 423 H 0.19 0.48 -0.63 -0.55 8.43 7.93 3n0tD1 GLY 423 HA2 0.20 0.12 0.55 -0.51 4.01 4.37 3n0tD1 GLY 423 HA3 0.32 0.01 0.29 -0.51 4.01 4.12 3n0tD1 GLY 424 H 0.10 0.44 -0.27 -0.55 8.43 8.15 3n0tD1 GLY 424 HA2 -0.00 -0.06 0.81 -0.51 4.01 4.25 3n0tD1 GLY 424 HA3 0.03 0.07 0.23 -0.51 4.01 3.83 3n0tD1 ILE 425 H -0.22 0.15 0.10 -0.55 8.25 7.73 3n0tD1 ILE 425 HA -0.11 0.08 0.67 -0.75 4.18 4.06 3n0tD1 ILE 425 HB -0.51 -0.03 0.14 -0.04 1.89 1.44 3n0tD1 ILE 425 HG12 -0.92 -0.09 0.03 -0.04 1.49 0.46 3n0tD1 ILE 425 HG13 -1.03 0.06 -0.00 -0.04 1.21 0.20 3n0tD1 ILE 425 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3n0tD1 ILE 425 HD13 -0.18 0.04 -0.06 -0.04 0.88 0.64 3n0tD1 ARG 426 H -0.01 0.14 0.16 -0.55 8.46 8.20 3n0tD1 ARG 426 HA 0.03 0.18 0.74 -0.75 4.34 4.54 3n0tD1 ARG 426 HB2 0.02 0.01 0.02 -0.04 1.90 1.90 3n0tD1 ARG 426 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 3n0tD1 ARG 426 HG2 0.03 0.10 -0.31 -0.04 1.67 1.45 3n0tD1 ARG 426 HG3 0.03 -0.03 -0.12 -0.04 1.67 1.51 3n0tD1 ARG 426 HD2 0.04 0.05 -0.25 -0.04 3.22 3.02 3n0tD1 ARG 426 HD3 0.04 0.03 -0.22 -0.04 3.22 3.04 3n0tD1 ARG 427 H 0.02 0.10 0.05 -0.55 8.46 8.08 3n0tD1 ARG 427 HA 0.04 0.17 0.83 -0.75 4.34 4.62 3n0tD1 ARG 427 HB2 0.03 0.05 0.07 -0.04 1.90 2.00 3n0tD1 ARG 427 HB3 0.02 -0.01 -0.13 -0.04 1.80 1.64 3n0tD1 ARG 427 HG2 0.02 -0.09 -0.02 -0.04 1.67 1.54 3n0tD1 ARG 427 HG3 0.03 0.06 -0.18 -0.04 1.67 1.54 3n0tD1 ARG 427 HD2 0.02 0.09 -0.05 -0.04 3.22 3.25 3n0tD1 ARG 427 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12 3n0tD1 ASN 428 H 0.05 0.12 0.15 -0.55 8.53 8.31 3n0tD1 ASN 428 HA 0.09 -0.02 0.52 -0.75 4.76 4.60 3n0tD1 ASN 428 HB2 0.05 -0.03 0.17 -0.04 2.88 3.02 3n0tD1 ASN 428 HB3 0.06 0.27 0.17 -0.04 2.79 3.26 3n0tD1 ASN 428 HD21 0.04 0.01 0.06 -0.04 7.03 7.09 3n0tD1 ASN 428 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 3n0tD1 LEU 429 H 0.11 0.25 0.23 -0.55 8.37 8.41 3n0tD1 LEU 429 HA 0.06 0.11 0.75 -0.75 4.35 4.51 3n0tD1 LEU 429 HB2 0.13 0.03 0.06 -0.04 1.64 1.81 3n0tD1 LEU 429 HB3 0.09 -0.06 0.02 -0.04 1.64 1.64 3n0tD1 LEU 429 HG 0.06 0.08 -0.00 -0.04 1.64 1.74 3n0tD1 LEU 429 HD13 0.07 -0.04 0.01 -0.04 0.93 0.93 3n0tD1 LEU 429 HD23 0.03 -0.01 0.04 -0.04 0.89 0.90 3n0tD1 SER 430 H 0.08 0.50 0.24 -0.55 8.46 8.73 3n0tD1 SER 430 HA 0.05 0.12 0.40 -0.75 4.49 4.30 3n0tD1 SER 430 HB2 0.05 -0.14 0.25 -0.04 3.95 4.07 3n0tD1 SER 430 HB3 0.06 0.22 0.10 -0.04 3.93 4.26 3n0tD1 ALA 431 H 0.05 0.20 0.16 -0.55 8.40 8.26 3n0tD1 ALA 431 HA 0.05 0.11 0.47 -0.75 4.34 4.22 3n0tD1 ALA 431 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 3n0tD1 SER 432 H 0.07 0.03 -0.13 -0.55 8.46 7.88 3n0tD1 SER 432 HA 0.15 0.25 0.81 -0.75 4.49 4.95 3n0tD1 SER 432 HB2 0.11 -0.00 0.17 -0.04 3.95 4.18 3n0tD1 SER 432 HB3 0.08 0.07 0.02 -0.04 3.93 4.06 3n0tD1 VAL 433 H 0.09 0.03 -0.25 -0.55 8.24 7.57 3n0tD1 VAL 433 HA 0.11 0.24 0.85 -0.75 4.13 4.57 3n0tD1 VAL 433 HB 0.13 -0.11 0.11 -0.04 2.12 2.21 3n0tD1 VAL 433 HG13 0.26 0.01 -0.07 -0.04 0.97 1.13 3n0tD1 VAL 433 HG23 0.08 0.03 -0.30 -0.04 0.95 0.72 3n0tD1 ILE 434 H 0.13 0.54 0.21 -0.55 8.25 8.58 3n0tD1 ILE 434 HA 0.10 0.04 0.74 -0.75 4.18 4.30 3n0tD1 ILE 434 HB 0.09 -0.02 0.00 -0.04 1.89 1.91 3n0tD1 ILE 434 HG12 0.13 0.01 -0.45 -0.04 1.49 1.14 3n0tD1 ILE 434 HG13 0.06 0.02 -0.14 -0.04 1.21 1.11 3n0tD1 ILE 434 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3n0tD1 ILE 434 HD13 0.07 0.12 -0.25 -0.04 0.88 0.78 3n0tD1 ALA 435 H 0.09 0.15 0.08 -0.55 8.40 8.17 3n0tD1 ALA 435 HA 0.15 0.32 0.90 -0.75 4.34 4.96 3n0tD1 ALA 435 HB3 0.09 0.02 -0.41 -0.04 1.41 1.06 3n0tD1 VAL 436 H 0.07 0.63 0.28 -0.55 8.24 8.68 3n0tD1 VAL 436 HA 0.02 0.14 0.84 -0.75 4.13 4.38 3n0tD1 VAL 436 HB 0.01 -0.08 0.00 -0.04 2.12 2.01 3n0tD1 VAL 436 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 3n0tD1 VAL 436 HG23 -0.00 0.02 -0.25 -0.04 0.95 0.68 3n0tD1 THR 437 H 0.01 0.22 0.16 -0.55 8.28 8.13 3n0tD1 THR 437 HA 0.02 0.29 0.99 -0.75 4.39 4.94 3n0tD1 THR 437 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 3n0tD1 THR 437 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 3n0tD1 ILE 438 H 0.02 0.75 0.39 -0.55 8.25 8.85 3n0tD1 ILE 438 HA -0.00 0.16 0.64 -0.75 4.18 4.22 3n0tD1 ILE 438 HB 0.01 -0.06 0.14 -0.04 1.89 1.95 3n0tD1 ILE 438 HG12 -0.03 -0.01 -0.05 -0.04 1.49 1.37 3n0tD1 ILE 438 HG13 -0.02 0.10 -0.22 -0.04 1.21 1.04 3n0tD1 ILE 438 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.65 3n0tD1 ILE 438 HD13 0.00 0.01 -0.14 -0.04 0.88 0.72 3n0tD1 GLN 439 H -0.00 0.21 0.09 -0.55 8.47 8.22 3n0tD1 GLN 439 HA -0.00 0.04 0.69 -0.75 4.36 4.33 3n0tD1 GLN 439 HB2 -0.00 -0.05 0.18 -0.04 2.15 2.23 3n0tD1 GLN 439 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 3n0tD1 GLN 439 HG2 -0.00 0.02 0.02 -0.04 2.40 2.40 3n0tD1 GLN 439 HG3 -0.00 0.05 0.05 -0.04 2.39 2.45 3n0tD1 GLN 439 HE21 0.00 0.05 -0.06 -0.04 6.97 6.92 3n0tD1 GLN 439 HE22 0.00 0.00 -0.18 -0.04 7.69 7.48 3n0tD1 GLY 440 H -0.01 0.11 0.29 -0.55 8.43 8.28 3n0tD1 GLY 440 HA2 -0.02 0.09 0.35 -0.51 4.01 3.91 3n0tD1 GLY 440 HA3 -0.01 0.15 0.63 -0.51 4.01 4.28 3n0tD1 GLY 441 H 0.00 0.09 -0.03 -0.55 8.43 7.94 3n0tD1 GLY 441 HA2 0.04 0.19 0.73 -0.51 4.01 4.46 3n0tD1 GLY 441 HA3 0.03 -0.04 0.31 -0.51 4.01 3.79 3n0tD1 ALA 442 H 0.08 0.13 -0.01 -0.55 8.40 8.06 3n0tD1 ALA 442 HA -0.02 0.12 0.53 -0.75 4.34 4.22 3n0tD1 ALA 442 HB3 -0.23 0.12 0.05 -0.04 1.41 1.31 3n0tD1 HIS 443 H 0.01 0.87 0.30 -0.55 8.41 9.04 3n0tD1 HIS 443 HA 0.05 -0.06 0.67 -0.75 4.63 4.53 3n0tD1 HIS 443 HB2 0.04 -0.02 0.27 -0.04 3.26 3.52 3n0tD1 HIS 443 HB3 -0.07 0.07 0.19 -0.04 3.20 3.35 3n0tD1 HIS 443 HD2 -0.00 0.02 -0.04 -0.04 6.97 6.90 3n0tD1 HIS 443 HE1 -0.23 0.05 0.07 -0.04 7.75 7.59 3n0tD1 HIS 444 H -0.04 0.14 0.21 -0.55 8.41 8.17 3n0tD1 HIS 444 HA 0.01 -0.07 0.28 -0.75 4.63 4.09 3n0tD1 HIS 444 HB2 0.01 -0.05 0.03 -0.04 3.26 3.21 3n0tD1 HIS 444 HB3 -0.10 -0.00 -0.18 -0.04 3.20 2.87 3n0tD1 HIS 444 HD2 -0.41 -0.04 -0.09 -0.04 6.97 6.38 3n0tD1 HIS 444 HE1 0.48 0.05 -0.08 -0.04 7.75 8.15 3n0tD1 LEU 445 H 0.11 0.08 -0.14 -0.55 8.37 7.87 3n0tD1 LEU 445 HA -0.00 0.21 0.38 -0.75 4.35 4.18 3n0tD1 LEU 445 HB2 0.17 -0.10 0.06 -0.04 1.64 1.72 3n0tD1 LEU 445 HB3 0.06 -0.09 0.05 -0.04 1.64 1.61 3n0tD1 LEU 445 HG 0.03 0.04 -0.18 -0.04 1.64 1.49 3n0tD1 LEU 445 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 3n0tD1 LEU 445 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 3n0tD1 ASP 446 H 0.02 -0.03 -0.18 -0.55 8.40 7.66 3n0tD1 ASP 446 HA -0.14 0.12 0.29 -0.75 4.63 4.15 3n0tD1 ASP 446 HB2 -0.25 0.09 -0.09 -0.04 2.71 2.42 3n0tD1 ASP 446 HB3 -0.10 -0.02 0.01 -0.04 2.70 2.55 3n0tD1 LEU 447 H 0.10 0.10 -0.42 -0.55 8.37 7.60 3n0tD1 LEU 447 HA 0.25 0.04 0.38 -0.75 4.35 4.27 3n0tD1 LEU 447 HB2 0.18 0.18 -0.00 -0.04 1.64 1.96 3n0tD1 LEU 447 HB3 0.18 -0.06 0.01 -0.04 1.64 1.73 3n0tD1 LEU 447 HG 0.07 -0.11 -0.08 -0.04 1.64 1.49 3n0tD1 LEU 447 HD13 -0.13 0.03 -0.25 -0.04 0.93 0.53 3n0tD1 LEU 447 HD23 0.23 0.02 -0.10 -0.04 0.89 1.00 3n0tD1 ARG 448 H 0.05 0.33 -0.28 -0.55 8.46 8.01 3n0tD1 ARG 448 HA 0.03 0.05 0.50 -0.75 4.34 4.16 3n0tD1 ARG 448 HB2 -0.00 0.14 0.11 -0.04 1.90 2.11 3n0tD1 ARG 448 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 3n0tD1 ARG 448 HG2 -0.12 0.31 0.16 -0.04 1.67 1.98 3n0tD1 ARG 448 HG3 -0.11 -0.00 0.12 -0.04 1.67 1.64 3n0tD1 ARG 448 HD2 -0.87 -0.04 0.02 -0.04 3.22 2.29 3n0tD1 ARG 448 HD3 -0.54 -0.05 0.04 -0.04 3.22 2.63 3n0tD1 ALA 449 H 0.02 0.10 0.09 -0.55 8.40 8.07 3n0tD1 ALA 449 HA 0.08 0.02 0.35 -0.75 4.34 4.04 3n0tD1 ALA 449 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 3n0tD1 SER 450 H 0.04 0.06 0.06 -0.55 8.46 8.08 3n0tD1 SER 450 HA 0.03 0.03 0.31 -0.75 4.49 4.10 3n0tD1 SER 450 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 3n0tD1 SER 450 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.84 3n0tD1 HIS 451 H 0.05 0.23 0.16 -0.55 8.41 8.30 3n0tD1 HIS 451 HA -0.16 0.20 0.64 -0.75 4.63 4.56 3n0tD1 HIS 451 HB2 -0.48 0.18 -0.22 -0.04 3.26 2.71 3n0tD1 HIS 451 HB3 -0.14 -0.11 -0.08 -0.04 3.20 2.83 3n0tD1 HIS 451 HD2 -0.70 0.07 -0.02 -0.04 6.97 6.27 3n0tD1 HIS 451 HE1 -0.02 0.03 0.03 -0.04 7.75 7.74 3n0tD1 PRO 452 HA -0.01 0.10 0.51 -0.51 4.44 4.54 3n0tD1 PRO 452 HB2 -0.02 0.06 0.03 -0.04 2.28 2.31 3n0tD1 PRO 452 HB3 -0.07 0.03 0.11 -0.04 2.02 2.06 3n0tD1 PRO 452 HG2 -0.17 0.03 0.09 -0.04 2.03 1.95 3n0tD1 PRO 452 HG3 -0.19 0.07 0.08 -0.04 2.03 1.94 3n0tD1 PRO 452 HD2 -1.17 0.12 0.21 -0.04 3.68 2.80 3n0tD1 PRO 452 HD3 -0.34 0.16 0.12 -0.04 3.65 3.55 3n0tD1 GLU 453 H 0.52 0.08 -0.24 -0.55 8.60 8.41 3n0tD1 GLU 453 HA 0.13 0.12 0.43 -0.75 4.29 4.22 3n0tD1 GLU 453 HB2 0.27 -0.04 -0.06 -0.04 2.09 2.23 3n0tD1 GLU 453 HB3 0.16 0.13 0.15 -0.04 1.99 2.39 3n0tD1 GLU 453 HG2 0.29 -0.08 0.02 -0.04 2.34 2.53 3n0tD1 GLU 453 HG3 0.21 0.05 0.07 -0.04 2.34 2.63 3n0tD1 ASP 454 H 0.15 0.33 -0.62 -0.55 8.40 7.72 3n0tD1 ASP 454 HA 0.14 0.06 0.45 -0.75 4.63 4.53 3n0tD1 ASP 454 HB2 0.07 0.14 0.08 -0.04 2.71 2.97 3n0tD1 ASP 454 HB3 0.06 -0.03 -0.07 -0.04 2.70 2.62 3n0tD1 PRO 455 HA 0.03 0.15 0.60 -0.51 4.44 4.71 3n0tD1 PRO 455 HB2 0.01 -0.11 0.11 -0.04 2.28 2.25 3n0tD1 PRO 455 HB3 0.01 0.13 0.18 -0.04 2.02 2.31 3n0tD1 PRO 455 HG2 0.02 -0.29 0.09 -0.04 2.03 1.81 3n0tD1 PRO 455 HG3 0.02 0.20 0.08 -0.04 2.03 2.29 3n0tD1 PRO 455 HD2 0.06 0.01 0.21 -0.04 3.68 3.92 3n0tD1 PRO 455 HD3 0.05 0.26 0.26 -0.04 3.65 4.17 3n0tD1 ALA 456 H 0.01 0.21 0.20 -0.55 8.40 8.28 3n0tD1 ALA 456 HA 0.01 0.11 0.36 -0.75 4.34 4.07 3n0tD1 ALA 456 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 3n0tD1 SER 457 H 0.00 0.11 -0.27 -0.55 8.46 7.75 3n0tD1 SER 457 HA -0.01 0.10 0.43 -0.75 4.49 4.26 3n0tD1 SER 457 HB2 -0.00 0.05 0.16 -0.04 3.95 4.12 3n0tD1 SER 457 HB3 -0.00 0.24 0.15 -0.04 3.93 4.29 3n0tD1 VAL 458 H -0.00 0.32 -0.12 -0.55 8.24 7.88 3n0tD1 VAL 458 HA -0.04 -0.01 0.51 -0.75 4.13 3.83 3n0tD1 VAL 458 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 3n0tD1 VAL 458 HG13 0.02 0.11 -0.10 -0.04 0.97 0.95 3n0tD1 VAL 458 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.69 3n0tD1 VAL 459 H -0.01 0.37 -0.20 -0.55 8.24 7.85 3n0tD1 VAL 459 HA -0.03 0.05 0.34 -0.75 4.13 3.74 3n0tD1 VAL 459 HB -0.00 0.14 0.12 -0.04 2.12 2.34 3n0tD1 VAL 459 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 3n0tD1 VAL 459 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 3n0tD1 GLU 460 H -0.02 0.46 -0.11 -0.55 8.60 8.39 3n0tD1 GLU 460 HA -0.02 0.05 0.42 -0.75 4.29 3.99 3n0tD1 GLU 460 HB2 -0.01 0.06 0.12 -0.04 2.09 2.21 3n0tD1 GLU 460 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.96 3n0tD1 GLU 460 HG2 -0.01 0.19 0.09 -0.04 2.34 2.58 3n0tD1 GLU 460 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.27 3n0tD1 ALA 461 H -0.04 0.33 -0.29 -0.55 8.40 7.85 3n0tD1 ALA 461 HA -0.04 0.05 0.49 -0.75 4.34 4.08 3n0tD1 ALA 461 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 3n0tD1 ARG 462 H -0.14 0.67 0.01 -0.55 8.46 8.45 3n0tD1 ARG 462 HA -0.36 -0.02 0.34 -0.75 4.34 3.55 3n0tD1 ARG 462 HB2 -0.15 0.14 0.14 -0.04 1.90 1.98 3n0tD1 ARG 462 HB3 -0.34 -0.01 -0.01 -0.04 1.80 1.40 3n0tD1 ARG 462 HG2 -0.99 0.03 0.06 -0.04 1.67 0.73 3n0tD1 ARG 462 HG3 -0.31 0.06 0.09 -0.04 1.67 1.48 3n0tD1 ARG 462 HD2 -0.13 -0.07 -0.09 -0.04 3.22 2.89 3n0tD1 ARG 462 HD3 -0.29 -0.03 -0.02 -0.04 3.22 2.84 3n0tD1 LYS 463 H -0.03 0.41 -0.28 -0.55 8.42 7.96 3n0tD1 LYS 463 HA 0.04 0.04 0.39 -0.75 4.32 4.04 3n0tD1 LEU 464 H -0.03 0.40 -0.23 -0.55 8.37 7.96 3n0tD1 LEU 464 HA -0.05 0.04 0.48 -0.75 4.35 4.06 3n0tD1 LEU 464 HB2 -0.03 0.07 0.16 -0.04 1.64 1.79 3n0tD1 LEU 464 HB3 -0.05 0.15 0.19 -0.04 1.64 1.89 3n0tD1 LEU 464 HG -0.07 -0.04 -0.15 -0.04 1.64 1.34 3n0tD1 LEU 464 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 3n0tD1 LEU 464 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3n0tD1 GLU 465 H -0.04 0.52 -0.14 -0.55 8.60 8.39 3n0tD1 GLU 465 HA -0.15 -0.02 0.37 -0.75 4.29 3.74 3n0tD1 GLU 465 HB2 0.08 0.16 0.14 -0.04 2.09 2.42 3n0tD1 GLU 465 HB3 0.09 -0.04 -0.04 -0.04 1.99 1.97 3n0tD1 GLU 465 HG2 -0.05 -0.06 -0.06 -0.04 2.34 2.13 3n0tD1 GLU 465 HG3 -0.07 0.14 -0.05 -0.04 2.34 2.33 3n0tD1 ALA 466 H 0.09 0.59 -0.16 -0.55 8.40 8.38 3n0tD1 ALA 466 HA 0.06 0.00 0.33 -0.75 4.34 3.97 3n0tD1 ALA 466 HB3 0.11 0.05 0.09 -0.04 1.41 1.61 3n0tD1 THR 467 H -0.05 0.32 -0.33 -0.55 8.28 7.67 3n0tD1 THR 467 HA -0.06 0.04 0.41 -0.75 4.39 4.02 3n0tD1 THR 467 HB -0.08 0.08 0.17 -0.04 4.32 4.45 3n0tD1 THR 467 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 3n0tD1 ILE 468 H -0.23 0.70 0.01 -0.55 8.25 8.18 3n0tD1 ILE 468 HA -0.39 0.04 0.49 -0.75 4.18 3.56 3n0tD1 ILE 468 HB -0.51 0.01 0.12 -0.04 1.89 1.46 3n0tD1 ILE 468 HG12 -0.19 0.00 0.00 -0.04 1.49 1.27 3n0tD1 ILE 468 HG13 -0.18 0.05 0.04 -0.04 1.21 1.07 3n0tD1 ILE 468 HG23 -1.05 -0.00 -0.13 -0.04 0.93 -0.29 3n0tD1 ILE 468 HD13 -0.10 -0.02 -0.08 -0.04 0.88 0.63 3n0tD1 ILE 469 H -0.54 0.73 -0.00 -0.55 8.25 7.89 3n0tD1 ILE 469 HA -0.55 -0.02 0.28 -0.75 4.18 3.13 3n0tD1 ILE 469 HB -0.16 0.15 0.08 -0.04 1.89 1.92 3n0tD1 ILE 469 HG12 -0.17 -0.03 -0.08 -0.04 1.49 1.17 3n0tD1 ILE 469 HG13 -0.66 -0.06 -0.02 -0.04 1.21 0.43 3n0tD1 ILE 469 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.73 3n0tD1 ILE 469 HD13 -0.13 -0.03 -0.13 -0.04 0.88 0.55 3n0tD1 GLY 470 H -0.13 0.41 -0.43 -0.55 8.43 7.73 3n0tD1 GLY 470 HA2 0.06 0.02 0.40 -0.51 4.01 3.97 3n0tD1 GLY 470 HA3 -0.01 0.11 0.32 -0.51 4.01 3.92 3n0tD1 GLU 471 H -0.14 0.51 -0.08 -0.55 8.60 8.34 3n0tD1 GLU 471 HA 0.02 -0.01 0.51 -0.75 4.29 4.06 3n0tD1 TRP 472 H 0.06 0.34 -0.40 -0.55 7.97 7.43 3n0tD1 TRP 472 HA -0.01 0.06 0.50 -0.75 4.62 4.42 3n0tD1 TRP 472 HB2 -0.03 0.19 0.06 -0.04 3.23 3.41 3n0tD1 TRP 472 HB3 -0.04 0.04 -0.14 -0.04 3.23 3.05 3n0tD1 TRP 472 HD1 -0.02 0.00 -0.09 -0.04 7.22 7.07 3n0tD1 TRP 472 HE1 -0.04 -0.04 -0.00 -0.04 10.20 10.08 3n0tD1 TRP 472 HE3 -0.17 0.06 -0.11 -0.04 7.59 7.33 3n0tD1 TRP 472 HZ2 -0.10 0.00 -0.26 -0.04 7.44 7.05 3n0tD1 TRP 472 HZ3 -0.31 -0.06 -0.29 -0.04 7.13 6.42 3n0tD1 TRP 472 HH2 -0.20 -0.10 -0.24 -0.04 7.19 6.60 3n0tD1 VAL 473 H 0.19 0.34 -0.11 -0.55 8.24 8.11 3n0tD1 VAL 473 HA 0.14 0.05 0.46 -0.75 4.13 4.03 3n0tD1 VAL 473 HB 0.12 0.08 0.15 -0.04 2.12 2.42 3n0tD1 VAL 473 HG13 0.11 0.00 -0.01 -0.04 0.97 1.03 3n0tD1 VAL 473 HG23 0.22 0.06 0.01 -0.04 0.95 1.19 3n0tD1 LYS 474 H 0.09 0.37 -0.04 -0.55 8.42 8.29 3n0tD1 LYS 474 HA 0.05 0.01 0.37 -0.75 4.32 4.00 3n0tD1 LYS 474 HB2 0.05 0.03 0.16 -0.04 1.87 2.07 3n0tD1 LYS 474 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 3n0tD1 LYS 474 HG2 0.04 -0.02 0.06 -0.04 1.46 1.49 3n0tD1 LYS 474 HG3 0.04 0.14 0.10 -0.04 1.46 1.70 3n0tD1 ALA 475 H 0.10 0.36 -0.24 -0.55 8.40 8.07 3n0tD1 ALA 475 HA 0.05 -0.03 0.31 -0.75 4.34 3.91 3n0tD1 ALA 475 HB3 0.09 0.00 0.10 -0.04 1.41 1.56 3n0tD1 ALA 476 H 0.07 0.23 -0.41 -0.55 8.40 7.76 3n0tD1 ALA 476 HA 0.03 -0.02 0.47 -0.75 4.34 4.07 3n0tD1 ALA 476 HB3 0.04 0.01 0.13 -0.04 1.41 1.56 3n0tD1 ARG 477 H 0.05 0.39 -0.05 -0.55 8.46 8.30 3n0tD1 ARG 477 HA 0.03 0.09 0.36 -0.75 4.34 4.06