============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TYR 1 0.840 9.399 -22.194 29.182 -99.200 -91.000 TYR 6 0.840 21.211 -8.660 32.979 -99.200 -91.000 PHE 7 1.000 23.504 -1.570 25.311 -99.200 -91.000 TRP 10 1.040 31.356 -3.022 29.550 -99.200 -91.000 TRP6 10 1.020 29.749 -3.332 31.259 -99.200 -91.000 TYR 13 0.840 33.014 3.906 26.154 -99.200 -91.000 PHE 20 1.000 24.970 -5.088 20.606 -99.200 -91.000 HIS 32 0.900 10.733 -9.142 30.537 -99.200 -91.000 TYR 35 0.840 21.673 1.473 29.190 -99.200 -91.000 PHE 37 1.000 26.007 -3.552 35.691 -99.200 -91.000 TRP 50 1.040 30.257 9.401 26.148 -99.200 -91.000 TRP6 50 1.020 29.421 10.699 24.352 -99.200 -91.000 TYR 56 0.840 19.624 5.736 30.730 -99.200 -91.000 PHE 59 1.000 18.068 -1.333 26.497 -99.200 -91.000 TRP 78 1.040 33.769 -7.624 40.137 -99.200 -91.000 TRP6 78 1.020 33.028 -9.286 41.652 -99.200 -91.000 PHE 80 1.000 27.041 1.404 42.581 -99.200 -91.000 PHE 85 1.000 23.359 -1.395 45.177 -99.200 -91.000 PHE 98 1.000 17.919 3.172 44.832 -99.200 -91.000 PHE 105 1.000 17.972 7.845 35.941 -99.200 -91.000 TYR 109 0.840 16.458 9.665 31.764 -99.200 -91.000 PHE 111 1.000 15.867 2.261 30.994 -99.200 -91.000 PHE 116 1.000 17.039 -3.039 43.873 -99.200 -91.000 TRP 118 1.040 24.314 -4.869 47.536 -99.200 -91.000 TRP6 118 1.020 22.796 -4.187 49.216 -99.200 -91.000 TYR 120 0.840 27.750 -11.173 44.467 -99.200 -91.000 HIS 132 0.900 15.107 -7.769 57.848 -99.200 -91.000 PHE 134 1.000 18.509 -6.927 47.556 -99.200 -91.000 PHE 145 1.000 9.273 0.220 41.195 -99.200 -91.000 TYR 174 0.840 21.267 -12.792 47.387 -99.200 -91.000 TYR 182 0.840 7.736 -8.497 50.027 -99.200 -91.000 TYR 185 0.840 9.877 -12.455 35.413 -99.200 -91.000 HIS 187 0.900 16.611 -10.915 35.899 -99.200 -91.000 TYR 191 0.840 26.535 -15.102 34.219 -99.200 -91.000 HIS 194 0.900 34.846 -24.897 37.984 -99.200 -91.000 TRP 197 1.040 38.393 -18.047 40.048 -99.200 -91.000 TRP6 197 1.020 37.192 -17.237 38.171 -99.200 -91.000 TYR 200 0.840 44.879 -27.205 39.563 -99.200 -91.000 TYR 208 0.840 23.208 -32.345 33.955 -99.200 -91.000 TYR 213 0.840 28.093 -27.141 47.872 -99.200 -91.000 TYR 218 0.840 24.333 -27.601 45.434 -99.200 -91.000 TYR 222 0.840 21.538 -23.229 48.593 -99.200 -91.000 TRP 223 1.040 19.594 -18.822 44.071 -99.200 -91.000 TRP6 223 1.020 18.844 -16.888 45.203 -99.200 -91.000 PHE 237 1.000 20.764 -20.642 29.080 -99.200 -91.000 TYR 240 0.840 31.050 -14.597 30.097 -99.200 -91.000 HIS 242 0.900 35.788 -16.610 33.221 -99.200 -91.000 PHE 244 1.000 40.859 -21.438 32.497 -99.200 -91.000 TYR 267 0.840 37.208 -7.582 16.935 -99.200 -91.000 TRP 274 1.040 39.775 -14.736 23.768 -99.200 -91.000 TRP6 274 1.020 40.860 -16.746 23.159 -99.200 -91.000 TYR 276 0.840 29.630 -18.625 19.914 -99.200 -91.000 TYR 277 0.840 32.567 -10.486 19.149 -99.200 -91.000 PHE 282 1.000 41.756 -20.785 20.927 -99.200 -91.000 TRP 291 1.040 30.276 -32.554 24.548 -99.200 -91.000 TRP6 291 1.020 29.137 -30.499 24.252 -99.200 -91.000 TYR 299 0.840 37.910 -29.558 26.501 -99.200 -91.000 TYR 301 0.840 42.607 -29.209 23.094 -99.200 -91.000 TRP 306 1.040 41.556 -25.929 28.146 -99.200 -91.000 TRP6 306 1.020 39.571 -25.449 29.355 -99.200 -91.000 TYR 309 0.840 33.674 -22.735 23.313 -99.200 -91.000 PHE 315 1.000 23.874 -19.965 25.289 -99.200 -91.000 TRP 321 1.040 18.574 -29.148 33.790 -99.200 -91.000 TRP6 321 1.020 18.696 -27.135 35.027 -99.200 -91.000 HIS 324 0.900 12.872 -31.466 29.057 -99.200 -91.000 PHE 327 1.000 14.750 -24.088 37.465 -99.200 -91.000 TRP 333 1.040 27.470 -10.304 31.508 -99.200 -91.000 TRP6 333 1.020 26.449 -8.378 32.427 -99.200 -91.000 PHE 340 1.000 27.823 -6.947 17.382 -99.200 -91.000 PHE 344 1.000 34.171 -11.469 14.661 -99.200 -91.000 PHE 350 1.000 22.025 -10.128 17.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fxyB1 TYR 22 HA -0.00 0.15 0.27 -0.75 4.56 4.22 3fxyB1 TYR 22 HB2 -0.03 0.03 0.01 -0.04 3.06 3.03 3fxyB1 TYR 22 HB3 -0.02 -0.08 0.02 -0.04 2.98 2.85 3fxyB1 TYR 22 HD2 0.01 0.15 -0.08 -0.04 7.15 7.19 3fxyB1 TYR 22 HE2 -0.00 0.05 0.01 -0.04 6.85 6.87 3fxyB1 GLN 23 H 0.06 0.58 0.38 -0.55 8.47 8.94 3fxyB1 GLN 23 HA -0.16 0.12 0.83 -0.75 4.36 4.40 3fxyB1 GLN 23 HB2 -0.22 -0.03 -0.05 -0.04 2.15 1.82 3fxyB1 GLN 23 HB3 -0.45 -0.14 -0.09 -0.04 2.02 1.30 3fxyB1 GLN 23 HG2 -0.14 0.15 -0.04 -0.04 2.40 2.33 3fxyB1 GLN 23 HG3 -0.87 -0.04 -0.09 -0.04 2.39 1.35 3fxyB1 GLN 23 HE21 -0.03 -0.00 -0.06 -0.04 6.97 6.84 3fxyB1 GLN 23 HE22 0.04 0.05 -0.08 -0.04 7.69 7.65 3fxyB1 LEU 24 H -0.13 0.13 0.14 -0.55 8.37 7.96 3fxyB1 LEU 24 HA -0.08 0.30 0.72 -0.75 4.35 4.53 3fxyB1 LEU 24 HB2 -0.08 0.14 -0.01 -0.04 1.64 1.65 3fxyB1 LEU 24 HB3 -0.07 -0.10 0.23 -0.04 1.64 1.67 3fxyB1 LEU 24 HG -0.06 -0.12 -0.24 -0.04 1.64 1.18 3fxyB1 LEU 24 HD13 -0.12 0.01 -0.14 -0.04 0.93 0.64 3fxyB1 LEU 24 HD23 -0.06 0.07 -0.07 -0.04 0.89 0.78 3fxyB1 THR 25 H -0.04 0.79 0.26 -0.55 8.28 8.74 3fxyB1 THR 25 HA -0.02 0.26 0.82 -0.75 4.39 4.69 3fxyB1 THR 25 HB -0.05 -0.01 0.06 -0.04 4.32 4.28 3fxyB1 THR 25 HG23 -0.30 -0.03 -0.33 -0.04 1.22 0.51 3fxyB1 CYS 26 H -0.04 0.78 0.34 -0.55 8.50 9.03 3fxyB1 CYS 26 HA 0.06 0.05 1.02 -0.75 4.58 4.96 3fxyB1 CYS 26 HB2 -0.03 0.06 0.13 -0.04 2.97 3.10 3fxyB1 CYS 26 HB3 -0.01 -0.10 0.00 -0.04 2.97 2.82 3fxyB1 TYR 27 H 0.23 0.57 0.35 -0.55 8.29 8.89 3fxyB1 TYR 27 HA 0.00 0.23 0.87 -0.75 4.56 4.91 3fxyB1 TYR 27 HB2 -0.14 0.05 0.30 -0.04 3.06 3.23 3fxyB1 TYR 27 HB3 -0.42 -0.03 -0.04 -0.04 2.98 2.45 3fxyB1 TYR 27 HD2 0.20 0.06 -0.15 -0.04 7.15 7.22 3fxyB1 TYR 27 HE2 0.18 0.01 -0.23 -0.04 6.85 6.76 3fxyB1 PHE 28 H 0.06 0.89 0.45 -0.55 8.34 9.19 3fxyB1 PHE 28 HA -0.38 -0.04 0.86 -0.75 4.62 4.32 3fxyB1 PHE 28 HB2 0.10 0.05 0.00 -0.04 3.15 3.26 3fxyB1 PHE 28 HB3 -0.15 0.08 0.09 -0.04 3.06 3.03 3fxyB1 PHE 28 HD2 -0.54 -0.04 -0.14 -0.04 7.28 6.51 3fxyB1 PHE 28 HE2 -0.31 0.01 -0.29 -0.04 7.38 6.75 3fxyB1 PHE 28 HZ -0.18 -0.02 -0.04 -0.04 7.32 7.05 3fxyB1 THR 29 H -1.27 0.14 0.18 -0.55 8.28 6.78 3fxyB1 THR 29 HA -1.23 0.40 1.17 -0.75 4.39 3.97 3fxyB1 THR 29 HB -3.44 -0.01 0.07 -0.04 4.32 0.90 3fxyB1 THR 29 HG23 -1.30 0.02 -0.15 -0.04 1.22 -0.25 3fxyB1 ASN 30 H -0.73 0.72 0.41 -0.55 8.53 8.38 3fxyB1 ASN 30 HA -0.60 0.13 0.47 -0.75 4.76 4.00 3fxyB1 ASN 30 HB2 0.02 -0.07 0.20 -0.04 2.88 2.99 3fxyB1 ASN 30 HB3 -0.28 0.07 0.07 -0.04 2.79 2.61 3fxyB1 ASN 30 HD21 0.34 0.13 0.22 -0.04 7.03 7.67 3fxyB1 ASN 30 HD22 0.36 -0.07 0.10 -0.04 7.74 8.09 3fxyB1 TRP 31 H -0.76 0.05 -0.38 -0.55 7.97 6.33 3fxyB1 TRP 31 HA 0.06 0.21 0.92 -0.75 4.62 5.06 3fxyB1 TRP 31 HB2 0.23 0.08 0.12 -0.04 3.23 3.61 3fxyB1 TRP 31 HB3 0.17 0.00 0.02 -0.04 3.23 3.38 3fxyB1 TRP 31 HD1 0.06 0.09 -0.20 -0.04 7.22 7.13 3fxyB1 TRP 31 HE1 0.02 0.02 -0.08 -0.04 10.20 10.12 3fxyB1 TRP 31 HE3 0.09 -0.02 -0.04 -0.04 7.59 7.58 3fxyB1 TRP 31 HZ2 0.33 0.02 -0.06 -0.04 7.44 7.69 3fxyB1 TRP 31 HZ3 0.20 -0.00 -0.17 -0.04 7.13 7.12 3fxyB1 TRP 31 HH2 0.52 0.01 -0.06 -0.04 7.19 7.62 3fxyB1 ALA 32 H -0.68 0.33 -0.05 -0.55 8.40 7.45 3fxyB1 ALA 32 HA -0.07 0.13 0.52 -0.75 4.34 4.17 3fxyB1 ALA 32 HB3 -0.38 0.05 0.19 -0.04 1.41 1.22 3fxyB1 GLN 33 H -0.24 0.06 -0.34 -0.55 8.47 7.40 3fxyB1 GLN 33 HA -0.03 0.05 0.41 -0.75 4.36 4.04 3fxyB1 GLN 33 HB2 -0.13 0.01 0.01 -0.04 2.15 1.99 3fxyB1 GLN 33 HB3 -0.13 0.01 0.05 -0.04 2.02 1.91 3fxyB1 GLN 33 HG2 -0.51 0.09 -0.07 -0.04 2.40 1.87 3fxyB1 GLN 33 HG3 -1.35 0.04 -0.18 -0.04 2.39 0.86 3fxyB1 GLN 33 HE21 -0.21 -0.23 0.01 -0.04 6.97 6.51 3fxyB1 GLN 33 HE22 -0.19 0.50 0.18 -0.04 7.69 8.15 3fxyB1 TYR 34 H -0.01 0.31 -0.48 -0.55 8.29 7.56 3fxyB1 TYR 34 HA 0.15 0.12 0.48 -0.75 4.56 4.55 3fxyB1 TYR 34 HB2 0.18 0.11 0.05 -0.04 3.06 3.36 3fxyB1 TYR 34 HB3 0.14 -0.02 0.11 -0.04 2.98 3.17 3fxyB1 TYR 34 HD2 0.22 0.07 0.03 -0.04 7.15 7.42 3fxyB1 TYR 34 HE2 0.34 -0.03 0.03 -0.04 6.85 7.15 3fxyB1 ARG 35 H 0.17 0.22 -0.49 -0.55 8.46 7.80 3fxyB1 ARG 35 HA 0.21 0.15 0.50 -0.75 4.34 4.45 3fxyB1 ARG 35 HB2 0.20 0.12 -0.38 -0.04 1.90 1.80 3fxyB1 ARG 35 HB3 0.27 -0.04 -0.09 -0.04 1.80 1.91 3fxyB1 ARG 35 HG2 0.22 0.13 0.04 -0.04 1.67 2.02 3fxyB1 ARG 35 HG3 0.19 -0.10 0.03 -0.04 1.67 1.75 3fxyB1 ARG 35 HD2 0.14 0.16 0.06 -0.04 3.22 3.54 3fxyB1 ARG 35 HD3 0.24 -0.14 -0.18 -0.04 3.22 3.10 3fxyB1 PRO 36 HA 0.15 0.07 0.43 -0.51 4.44 4.57 3fxyB1 PRO 36 HB2 0.10 -0.05 0.01 -0.04 2.28 2.30 3fxyB1 PRO 36 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 3fxyB1 PRO 36 HG2 0.09 -0.09 0.18 -0.04 2.03 2.17 3fxyB1 PRO 36 HG3 0.05 0.11 0.18 -0.04 2.03 2.32 3fxyB1 PRO 36 HD2 0.22 0.21 0.34 -0.04 3.68 4.41 3fxyB1 PRO 36 HD3 0.15 0.18 0.26 -0.04 3.65 4.20 3fxyB1 GLY 37 H 0.13 0.16 0.17 -0.55 8.43 8.33 3fxyB1 GLY 37 HA2 0.11 0.07 0.37 -0.51 4.01 4.05 3fxyB1 GLY 37 HA3 0.16 -0.04 0.34 -0.51 4.01 3.96 3fxyB1 LEU 38 H 0.19 0.10 0.19 -0.55 8.37 8.31 3fxyB1 LEU 38 HA -0.00 0.10 0.36 -0.75 4.35 4.05 3fxyB1 LEU 38 HB2 -0.07 -0.00 0.09 -0.04 1.64 1.62 3fxyB1 LEU 38 HB3 -0.17 -0.06 0.04 -0.04 1.64 1.40 3fxyB1 LEU 38 HG 0.00 -0.02 0.07 -0.04 1.64 1.65 3fxyB1 LEU 38 HD13 -0.15 -0.00 -0.00 -0.04 0.93 0.73 3fxyB1 LEU 38 HD23 -0.12 0.00 0.02 -0.04 0.89 0.75 3fxyB1 GLY 39 H 0.28 0.52 -0.30 -0.55 8.43 8.39 3fxyB1 GLY 39 HA2 0.07 -0.07 0.41 -0.51 4.01 3.90 3fxyB1 GLY 39 HA3 0.36 -0.00 0.14 -0.51 4.01 4.00 3fxyB1 ARG 40 H 0.20 0.37 -0.52 -0.55 8.46 7.95 3fxyB1 ARG 40 HA 0.14 0.13 0.36 -0.75 4.34 4.22 3fxyB1 ARG 40 HB2 0.13 0.25 0.05 -0.04 1.90 2.29 3fxyB1 ARG 40 HB3 0.12 0.03 0.07 -0.04 1.80 1.99 3fxyB1 ARG 40 HG2 0.05 -0.15 -0.32 -0.04 1.67 1.21 3fxyB1 ARG 40 HG3 0.07 0.11 0.04 -0.04 1.67 1.84 3fxyB1 ARG 40 HD2 0.09 0.06 0.01 -0.04 3.22 3.34 3fxyB1 ARG 40 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.21 3fxyB1 PHE 41 H 0.09 0.35 -0.01 -0.55 8.34 8.22 3fxyB1 PHE 41 HA -0.24 0.14 0.89 -0.75 4.62 4.66 3fxyB1 PHE 41 HB2 -0.57 0.18 -0.09 -0.04 3.15 2.64 3fxyB1 PHE 41 HB3 -0.28 -0.15 0.10 -0.04 3.06 2.70 3fxyB1 PHE 41 HD2 -1.41 -0.02 -0.22 -0.04 7.28 5.59 3fxyB1 PHE 41 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.14 3fxyB1 PHE 41 HZ 0.12 0.01 -0.32 -0.04 7.32 7.10 3fxyB1 MET 42 H -0.52 0.21 0.09 -0.55 8.47 7.71 3fxyB1 MET 42 HA 0.09 0.19 0.76 -0.75 4.52 4.81 3fxyB1 MET 42 HB2 -0.16 -0.03 -0.03 -0.04 2.15 1.88 3fxyB1 MET 42 HB3 -0.08 0.03 0.07 -0.04 2.03 2.01 3fxyB1 MET 42 HG2 -0.06 0.00 -0.28 -0.04 2.63 2.25 3fxyB1 MET 42 HG3 -0.04 0.05 -0.09 -0.04 2.56 2.44 3fxyB1 MET 42 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 3fxyB1 PRO 43 HA -0.43 0.06 0.37 -0.51 4.44 3.93 3fxyB1 PRO 43 HB2 -0.12 0.03 -0.09 -0.04 2.28 2.06 3fxyB1 PRO 43 HB3 -0.08 0.09 -0.04 -0.04 2.02 1.95 3fxyB1 PRO 43 HG2 -0.06 0.08 0.12 -0.04 2.03 2.13 3fxyB1 PRO 43 HG3 -0.61 0.01 0.04 -0.04 2.03 1.43 3fxyB1 PRO 43 HD2 -0.08 0.11 0.17 -0.04 3.68 3.84 3fxyB1 PRO 43 HD3 0.08 0.11 0.18 -0.04 3.65 3.98 3fxyB1 ASP 44 H -0.16 0.05 -0.29 -0.55 8.40 7.45 3fxyB1 ASP 44 HA -0.13 0.24 0.47 -0.75 4.63 4.45 3fxyB1 ASP 44 HB2 -0.10 -0.07 0.01 -0.04 2.71 2.50 3fxyB1 ASP 44 HB3 -0.08 0.06 0.08 -0.04 2.70 2.72 3fxyB1 ASP 45 H -0.41 0.39 -0.47 -0.55 8.40 7.36 3fxyB1 ASP 45 HA -0.14 0.15 0.67 -0.75 4.63 4.55 3fxyB1 ASP 45 HB2 -1.72 0.09 0.05 -0.04 2.71 1.08 3fxyB1 ASP 45 HB3 -0.58 -0.04 0.09 -0.04 2.70 2.13 3fxyB1 ILE 46 H -0.16 0.43 -0.28 -0.55 8.25 7.69 3fxyB1 ILE 46 HA 0.18 -0.03 0.57 -0.75 4.18 4.14 3fxyB1 ILE 46 HB -0.12 0.21 0.10 -0.04 1.89 2.04 3fxyB1 ILE 46 HG12 0.29 -0.10 -0.09 -0.04 1.49 1.55 3fxyB1 ILE 46 HG13 0.14 -0.03 -0.08 -0.04 1.21 1.19 3fxyB1 ILE 46 HG23 -0.13 -0.03 -0.29 -0.04 0.93 0.44 3fxyB1 ILE 46 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 3fxyB1 ASN 47 H -0.19 0.07 0.10 -0.55 8.53 7.97 3fxyB1 ASN 47 HA -0.02 0.23 0.68 -0.75 4.76 4.89 3fxyB1 ASN 47 HB2 0.08 0.06 0.06 -0.04 2.88 3.04 3fxyB1 ASN 47 HB3 -0.23 -0.08 0.14 -0.04 2.79 2.58 3fxyB1 ASN 47 HD21 0.02 0.06 -0.07 -0.04 7.03 7.01 3fxyB1 ASN 47 HD22 0.09 -0.01 -0.04 -0.04 7.74 7.73 3fxyB1 PRO 48 HA -0.13 0.06 0.26 -0.51 4.44 4.13 3fxyB1 PRO 48 HB2 -0.08 0.05 -0.13 -0.04 2.28 2.08 3fxyB1 PRO 48 HB3 -0.11 0.10 0.09 -0.04 2.02 2.05 3fxyB1 PRO 48 HG2 -0.05 0.04 -0.03 -0.04 2.03 1.95 3fxyB1 PRO 48 HG3 -0.06 0.06 0.05 -0.04 2.03 2.04 3fxyB1 PRO 48 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 3fxyB1 PRO 48 HD3 -0.07 0.34 0.22 -0.04 3.65 4.10 3fxyB1 CYS 49 H -0.07 0.01 -0.55 -0.55 8.50 7.35 3fxyB1 CYS 49 HA -0.05 0.22 0.60 -0.75 4.58 4.60 3fxyB1 CYS 49 HB2 -0.03 -0.05 -0.04 -0.04 2.97 2.81 3fxyB1 CYS 49 HB3 -0.03 0.05 0.07 -0.04 2.97 3.03 3fxyB1 LEU 50 H -0.11 0.31 -0.30 -0.55 8.37 7.72 3fxyB1 LEU 50 HA -0.07 0.12 0.49 -0.75 4.35 4.13 3fxyB1 LEU 50 HB2 -0.23 -0.03 0.06 -0.04 1.64 1.40 3fxyB1 LEU 50 HB3 -0.22 -0.00 0.04 -0.04 1.64 1.41 3fxyB1 LEU 50 HG -0.15 -0.02 -0.20 -0.04 1.64 1.23 3fxyB1 LEU 50 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.77 3fxyB1 LEU 50 HD23 -0.68 -0.05 -0.03 -0.04 0.89 0.10 3fxyB1 CYS 51 H -0.10 0.15 -0.07 -0.55 8.50 7.93 3fxyB1 CYS 51 HA -0.06 0.16 0.83 -0.75 4.58 4.76 3fxyB1 CYS 51 HB2 -0.07 0.02 -0.09 -0.04 2.97 2.79 3fxyB1 CYS 51 HB3 -0.05 0.24 0.11 -0.04 2.97 3.23 3fxyB1 THR 52 H -0.06 0.25 0.31 -0.55 8.28 8.24 3fxyB1 THR 52 HA 0.00 0.18 0.72 -0.75 4.39 4.54 3fxyB1 THR 52 HB -0.04 0.08 0.07 -0.04 4.32 4.39 3fxyB1 THR 52 HG23 -0.04 0.06 0.03 -0.04 1.22 1.23 3fxyB1 HIS 53 H 0.02 0.40 0.22 -0.55 8.41 8.51 3fxyB1 HIS 53 HA -0.04 0.41 0.94 -0.75 4.63 5.19 3fxyB1 HIS 53 HB2 -0.09 -0.11 -0.05 -0.04 3.26 2.98 3fxyB1 HIS 53 HB3 -0.05 -0.06 -0.17 -0.04 3.20 2.87 3fxyB1 HIS 53 HD2 -0.06 -0.08 -0.21 -0.04 6.97 6.58 3fxyB1 HIS 53 HE1 0.03 0.10 -0.08 -0.04 7.75 7.75 3fxyB1 LEU 54 H -0.01 0.69 0.34 -0.55 8.37 8.85 3fxyB1 LEU 54 HA 0.02 0.18 1.01 -0.75 4.35 4.81 3fxyB1 LEU 54 HB2 -0.26 0.05 0.09 -0.04 1.64 1.48 3fxyB1 LEU 54 HB3 0.00 -0.07 0.00 -0.04 1.64 1.54 3fxyB1 LEU 54 HG -0.14 0.05 -0.32 -0.04 1.64 1.20 3fxyB1 LEU 54 HD13 -0.43 0.01 -0.11 -0.04 0.93 0.37 3fxyB1 LEU 54 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 3fxyB1 ILE 55 H 0.01 0.61 0.24 -0.55 8.25 8.56 3fxyB1 ILE 55 HA 0.16 0.33 1.13 -0.75 4.18 5.05 3fxyB1 ILE 55 HB -0.86 -0.08 -0.11 -0.04 1.89 0.80 3fxyB1 ILE 55 HG12 -0.06 0.08 -0.38 -0.04 1.49 1.09 3fxyB1 ILE 55 HG13 -0.30 -0.03 -0.46 -0.04 1.21 0.39 3fxyB1 ILE 55 HG23 0.02 -0.02 -0.39 -0.04 0.93 0.51 3fxyB1 ILE 55 HD13 -0.32 0.00 -0.30 -0.04 0.88 0.21 3fxyB1 TYR 56 H 0.18 0.75 0.38 -0.55 8.29 9.05 3fxyB1 TYR 56 HA -0.16 0.10 0.75 -0.75 4.56 4.50 3fxyB1 TYR 56 HB2 -0.48 0.10 0.09 -0.04 3.06 2.73 3fxyB1 TYR 56 HB3 -0.18 -0.07 0.25 -0.04 2.98 2.94 3fxyB1 TYR 56 HD2 -0.59 0.00 -0.31 -0.04 7.15 6.21 3fxyB1 TYR 56 HE2 0.07 -0.02 -0.20 -0.04 6.85 6.66 3fxyB1 ALA 57 H -0.38 0.83 0.45 -0.55 8.40 8.75 3fxyB1 ALA 57 HA -0.10 0.18 0.99 -0.75 4.34 4.65 3fxyB1 ALA 57 HB3 -0.97 -0.01 0.04 -0.04 1.41 0.42 3fxyB1 PHE 58 H 0.40 0.11 0.21 -0.55 8.34 8.50 3fxyB1 PHE 58 HA 0.25 0.24 0.53 -0.75 4.62 4.89 3fxyB1 PHE 58 HB2 0.28 -0.07 0.04 -0.04 3.15 3.36 3fxyB1 PHE 58 HB3 0.14 0.22 0.06 -0.04 3.06 3.44 3fxyB1 PHE 58 HD2 0.38 0.05 -0.20 -0.04 7.28 7.46 3fxyB1 PHE 58 HE2 0.44 -0.01 -0.11 -0.04 7.38 7.67 3fxyB1 PHE 58 HZ 0.19 0.02 -0.07 -0.04 7.32 7.42 3fxyB1 ALA 59 H 0.26 0.77 0.43 -0.55 8.40 9.32 3fxyB1 ALA 59 HA 0.17 0.04 0.89 -0.75 4.34 4.68 3fxyB1 ALA 59 HB3 -0.04 0.02 0.06 -0.04 1.41 1.40 3fxyB1 GLY 60 H 0.03 0.76 0.19 -0.55 8.43 8.86 3fxyB1 GLY 60 HA2 -0.16 0.13 0.81 -0.51 4.01 4.28 3fxyB1 GLY 60 HA3 0.12 0.05 0.26 -0.51 4.01 3.94 3fxyB1 MET 61 H 0.26 0.26 0.13 -0.55 8.47 8.57 3fxyB1 MET 61 HA 0.04 0.33 0.70 -0.75 4.52 4.84 3fxyB1 MET 61 HB2 -0.02 0.01 -0.35 -0.04 2.15 1.74 3fxyB1 MET 61 HB3 0.11 -0.06 -0.08 -0.04 2.03 1.95 3fxyB1 MET 61 HG2 0.02 -0.09 -0.28 -0.04 2.63 2.24 3fxyB1 MET 61 HG3 0.13 0.06 -0.41 -0.04 2.56 2.29 3fxyB1 MET 61 HE3 -0.71 -0.00 -0.26 -0.04 2.10 1.09 3fxyB1 GLN 62 H 0.04 0.86 0.19 -0.55 8.47 9.01 3fxyB1 GLN 62 HA -0.00 0.07 0.67 -0.75 4.36 4.34 3fxyB1 GLN 62 HB2 0.04 0.05 0.01 -0.04 2.15 2.21 3fxyB1 GLN 62 HB3 0.02 -0.00 0.01 -0.04 2.02 2.01 3fxyB1 GLN 62 HG2 0.05 -0.07 -0.47 -0.04 2.40 1.87 3fxyB1 GLN 62 HG3 0.04 0.01 -0.08 -0.04 2.39 2.32 3fxyB1 GLN 62 HE21 -0.02 -0.04 0.06 -0.04 6.97 6.93 3fxyB1 GLN 62 HE22 0.04 -0.06 -0.02 -0.04 7.69 7.61 3fxyB1 ASN 63 H -0.01 0.16 0.10 -0.55 8.53 8.24 3fxyB1 ASN 63 HA -0.00 0.03 0.31 -0.75 4.76 4.35 3fxyB1 ASN 63 HB2 0.03 0.15 0.00 -0.04 2.88 3.02 3fxyB1 ASN 63 HB3 0.02 0.03 0.17 -0.04 2.79 2.97 3fxyB1 ASN 63 HD21 0.02 0.01 -0.04 -0.04 7.03 6.97 3fxyB1 ASN 63 HD22 0.03 0.06 -0.10 -0.04 7.74 7.69 3fxyB1 ASN 64 H -0.01 0.02 -0.28 -0.55 8.53 7.71 3fxyB1 ASN 64 HA 0.01 -0.01 0.15 -0.75 4.76 4.16 3fxyB1 ASN 64 HB2 0.05 0.18 0.00 -0.04 2.88 3.07 3fxyB1 ASN 64 HB3 0.07 0.09 0.22 -0.04 2.79 3.13 3fxyB1 ASN 64 HD21 -0.01 -0.00 -0.12 -0.04 7.03 6.85 3fxyB1 ASN 64 HD22 0.01 0.08 -0.22 -0.04 7.74 7.57 3fxyB1 GLU 65 H 0.07 0.42 -0.51 -0.55 8.60 8.02 3fxyB1 GLU 65 HA 0.12 0.16 0.92 -0.75 4.29 4.73 3fxyB1 GLU 65 HB2 0.05 0.09 0.05 -0.04 2.09 2.24 3fxyB1 GLU 65 HB3 0.04 0.03 0.03 -0.04 1.99 2.05 3fxyB1 GLU 65 HG2 0.05 0.09 -0.05 -0.04 2.34 2.40 3fxyB1 GLU 65 HG3 0.06 0.11 -0.28 -0.04 2.34 2.19 3fxyB1 ILE 66 H -0.12 0.13 0.09 -0.55 8.25 7.81 3fxyB1 ILE 66 HA -0.06 0.21 0.57 -0.75 4.18 4.14 3fxyB1 ILE 66 HB -0.33 -0.01 0.06 -0.04 1.89 1.57 3fxyB1 ILE 66 HG12 -0.86 -0.03 -0.13 -0.04 1.49 0.44 3fxyB1 ILE 66 HG13 -0.25 0.14 0.10 -0.04 1.21 1.16 3fxyB1 ILE 66 HG23 -0.52 -0.02 -0.15 -0.04 0.93 0.20 3fxyB1 ILE 66 HD13 -0.26 -0.01 -0.07 -0.04 0.88 0.49 3fxyB1 THR 67 H -0.20 0.50 0.18 -0.55 8.28 8.21 3fxyB1 THR 67 HA -0.04 0.13 0.61 -0.75 4.39 4.34 3fxyB1 THR 67 HB 0.03 0.12 -0.38 -0.04 4.32 4.05 3fxyB1 THR 67 HG23 0.06 0.05 -0.36 -0.04 1.22 0.93 3fxyB1 THR 68 H 0.24 0.14 0.10 -0.55 8.28 8.22 3fxyB1 THR 68 HA 0.22 0.09 0.63 -0.75 4.39 4.57 3fxyB1 THR 68 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 3fxyB1 THR 68 HG23 0.11 0.01 -0.00 -0.04 1.22 1.30 3fxyB1 ILE 69 H 0.14 -0.02 0.23 -0.55 8.25 8.05 3fxyB1 ILE 69 HA 0.14 0.23 0.85 -0.75 4.18 4.64 3fxyB1 ILE 69 HB 0.24 0.02 0.15 -0.04 1.89 2.26 3fxyB1 ILE 69 HG12 0.17 0.03 -0.08 -0.04 1.49 1.57 3fxyB1 ILE 69 HG13 0.16 -0.07 -0.47 -0.04 1.21 0.79 3fxyB1 ILE 69 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.96 3fxyB1 ILE 69 HD13 0.23 0.05 -0.38 -0.04 0.88 0.73 3fxyB1 GLU 70 H 0.15 0.01 0.23 -0.55 8.60 8.44 3fxyB1 GLU 70 HA 0.26 0.23 0.69 -0.75 4.29 4.72 3fxyB1 GLU 70 HB2 0.07 -0.07 0.14 -0.04 2.09 2.19 3fxyB1 GLU 70 HB3 0.20 -0.01 0.13 -0.04 1.99 2.27 3fxyB1 GLU 70 HG2 0.28 -0.06 0.05 -0.04 2.34 2.57 3fxyB1 GLU 70 HG3 0.25 0.24 0.04 -0.04 2.34 2.82 3fxyB1 TRP 71 H 0.53 0.20 0.18 -0.55 7.97 8.34 3fxyB1 TRP 71 HA 0.06 0.14 0.30 -0.75 4.62 4.36 3fxyB1 TRP 71 HB2 0.06 0.06 0.10 -0.04 3.23 3.41 3fxyB1 TRP 71 HB3 0.09 0.04 0.15 -0.04 3.23 3.47 3fxyB1 TRP 71 HD1 0.29 -0.01 0.10 -0.04 7.22 7.56 3fxyB1 TRP 71 HE1 0.26 0.05 -0.01 -0.04 10.20 10.46 3fxyB1 TRP 71 HE3 0.04 0.01 -0.12 -0.04 7.59 7.48 3fxyB1 TRP 71 HZ2 0.07 0.04 -0.03 -0.04 7.44 7.48 3fxyB1 TRP 71 HZ3 0.03 0.02 -0.03 -0.04 7.13 7.11 3fxyB1 TRP 71 HH2 0.04 0.03 -0.02 -0.04 7.19 7.20 3fxyB1 ASN 72 H -0.80 0.05 -0.30 -0.55 8.53 6.93 3fxyB1 ASN 72 HA -0.60 0.26 0.90 -0.75 4.76 4.57 3fxyB1 ASN 72 HB2 -0.86 -0.01 0.16 -0.04 2.88 2.13 3fxyB1 ASN 72 HB3 -2.91 0.08 -0.04 -0.04 2.79 -0.12 3fxyB1 ASN 72 HD21 -0.27 0.04 -0.02 -0.04 7.03 6.74 3fxyB1 ASN 72 HD22 -0.48 0.04 -0.01 -0.04 7.74 7.26 3fxyB1 ASP 73 H -0.28 0.46 -0.21 -0.55 8.40 7.82 3fxyB1 ASP 73 HA -0.30 0.04 0.38 -0.75 4.63 3.99 3fxyB1 ASP 73 HB2 -0.26 0.14 0.16 -0.04 2.71 2.71 3fxyB1 ASP 73 HB3 -0.87 0.09 -0.00 -0.04 2.70 1.88 3fxyB1 VAL 74 H -0.40 0.15 -0.19 -0.55 8.24 7.25 3fxyB1 VAL 74 HA -0.65 0.12 0.38 -0.75 4.13 3.22 3fxyB1 VAL 74 HB -0.17 -0.03 0.07 -0.04 2.12 1.95 3fxyB1 VAL 74 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 3fxyB1 VAL 74 HG23 -0.23 0.01 0.02 -0.04 0.95 0.71 3fxyB1 THR 75 H -0.26 0.09 -0.20 -0.55 8.28 7.37 3fxyB1 THR 75 HA -0.10 0.10 0.45 -0.75 4.39 4.10 3fxyB1 THR 75 HB -0.25 0.08 0.15 -0.04 4.32 4.26 3fxyB1 THR 75 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.04 3fxyB1 LEU 76 H -0.23 0.46 -0.09 -0.55 8.37 7.96 3fxyB1 LEU 76 HA -0.03 0.01 0.47 -0.75 4.35 4.05 3fxyB1 LEU 76 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 3fxyB1 LEU 76 HB3 0.21 -0.04 0.03 -0.04 1.64 1.80 3fxyB1 LEU 76 HG -0.20 0.18 -0.03 -0.04 1.64 1.55 3fxyB1 LEU 76 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.88 3fxyB1 LEU 76 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.75 3fxyB1 TYR 77 H -0.25 0.74 -0.03 -0.55 8.29 8.20 3fxyB1 TYR 77 HA -0.18 -0.05 0.39 -0.75 4.56 3.97 3fxyB1 TYR 77 HB2 -0.26 0.18 0.18 -0.04 3.06 3.12 3fxyB1 TYR 77 HB3 -0.21 0.12 -0.01 -0.04 2.98 2.83 3fxyB1 TYR 77 HD2 -1.06 -0.01 -0.03 -0.04 7.15 6.01 3fxyB1 TYR 77 HE2 -0.72 -0.03 -0.11 -0.04 6.85 5.95 3fxyB1 GLN 78 H -0.00 0.37 -0.25 -0.55 8.47 8.04 3fxyB1 GLN 78 HA -0.03 0.13 0.38 -0.75 4.36 4.08 3fxyB1 GLN 78 HB2 -0.03 0.11 0.19 -0.04 2.15 2.38 3fxyB1 GLN 78 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.96 3fxyB1 GLN 78 HG2 0.03 0.04 0.05 -0.04 2.40 2.47 3fxyB1 GLN 78 HG3 0.02 0.24 0.14 -0.04 2.39 2.75 3fxyB1 GLN 78 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 3fxyB1 GLN 78 HE22 0.05 0.06 -0.02 -0.04 7.69 7.74 3fxyB1 ALA 79 H -0.02 0.38 -0.06 -0.55 8.40 8.15 3fxyB1 ALA 79 HA -0.05 0.06 0.44 -0.75 4.34 4.03 3fxyB1 ALA 79 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 3fxyB1 PHE 80 H 0.12 0.59 -0.16 -0.55 8.34 8.33 3fxyB1 PHE 80 HA -0.17 -0.02 0.35 -0.75 4.62 4.03 3fxyB1 PHE 80 HB2 -0.00 -0.02 0.08 -0.04 3.15 3.17 3fxyB1 PHE 80 HB3 -0.04 0.16 0.14 -0.04 3.06 3.27 3fxyB1 PHE 80 HD2 -0.28 0.02 -0.10 -0.04 7.28 6.88 3fxyB1 PHE 80 HE2 0.07 -0.00 -0.10 -0.04 7.38 7.30 3fxyB1 PHE 80 HZ 0.09 -0.12 -0.49 -0.04 7.32 6.75 3fxyB1 ASN 81 H -0.05 0.66 -0.02 -0.55 8.53 8.57 3fxyB1 ASN 81 HA -0.24 0.04 0.59 -0.75 4.76 4.39 3fxyB1 ASN 81 HB2 -0.22 0.09 0.14 -0.04 2.88 2.84 3fxyB1 ASN 81 HB3 -0.22 0.10 0.14 -0.04 2.79 2.76 3fxyB1 ASN 81 HD21 -2.63 -0.28 -0.25 -0.04 7.03 3.83 3fxyB1 ASN 81 HD22 -0.61 0.38 -0.06 -0.04 7.74 7.41 3fxyB1 GLY 82 H -0.10 0.44 -0.23 -0.55 8.43 8.00 3fxyB1 GLY 82 HA2 -0.09 0.02 0.44 -0.51 4.01 3.87 3fxyB1 GLY 82 HA3 -0.08 0.05 0.31 -0.51 4.01 3.77 3fxyB1 LEU 83 H -0.18 0.33 -0.57 -0.55 8.37 7.40 3fxyB1 LEU 83 HA -0.12 0.00 0.43 -0.75 4.35 3.90 3fxyB1 LEU 83 HB2 -0.30 0.19 0.04 -0.04 1.64 1.52 3fxyB1 LEU 83 HB3 -0.20 -0.08 0.02 -0.04 1.64 1.34 3fxyB1 LEU 83 HG -0.20 0.19 0.07 -0.04 1.64 1.65 3fxyB1 LEU 83 HD13 -0.38 0.02 0.01 -0.04 0.93 0.54 3fxyB1 LEU 83 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.69 3fxyB1 LYS 84 H -0.15 0.47 -0.39 -0.55 8.42 7.80 3fxyB1 LYS 84 HA -0.10 0.12 0.48 -0.75 4.32 4.06 3fxyB1 LYS 84 HB2 -0.10 0.10 0.07 -0.04 1.87 1.89 3fxyB1 LYS 84 HB3 -0.08 0.04 0.09 -0.04 1.79 1.80 3fxyB1 LYS 84 HG2 -0.13 -0.01 -0.11 -0.04 1.46 1.18 3fxyB1 LYS 84 HG3 -0.17 -0.02 0.04 -0.04 1.46 1.27 3fxyB1 LYS 84 HD2 -0.09 0.04 0.07 -0.04 1.69 1.68 3fxyB1 LYS 84 HD3 -0.10 -0.18 -0.00 -0.04 1.68 1.36 3fxyB1 LYS 84 HE2 -0.16 -0.14 0.13 -0.04 2.99 2.78 3fxyB1 LYS 84 HE3 -0.13 0.13 0.13 -0.04 2.99 3.08 3fxyB1 ASN 85 H -0.08 0.47 -0.36 -0.55 8.53 8.01 3fxyB1 ASN 85 HA -0.05 0.07 0.54 -0.75 4.76 4.56 3fxyB1 ASN 85 HB2 -0.06 0.13 0.08 -0.04 2.88 2.99 3fxyB1 ASN 85 HB3 -0.05 -0.07 0.07 -0.04 2.79 2.70 3fxyB1 ASN 85 HD21 -0.06 -0.05 0.05 -0.04 7.03 6.92 3fxyB1 ASN 85 HD22 -0.06 0.02 0.09 -0.04 7.74 7.75 3fxyB1 LYS 86 H -0.07 0.38 -0.34 -0.55 8.42 7.84 3fxyB1 LYS 86 HA -0.04 0.14 0.76 -0.75 4.32 4.43 3fxyB1 LYS 86 HB2 -0.07 0.16 0.10 -0.04 1.87 2.02 3fxyB1 LYS 86 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 3fxyB1 LYS 86 HG2 -0.04 -0.01 -0.00 -0.04 1.46 1.36 3fxyB1 LYS 86 HG3 -0.05 -0.04 -0.15 -0.04 1.46 1.18 3fxyB1 LYS 86 HD2 -0.07 0.04 0.03 -0.04 1.69 1.65 3fxyB1 LYS 86 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 3fxyB1 LYS 86 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.88 3fxyB1 LYS 86 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 3fxyB1 ASN 87 H -0.06 0.26 -0.25 -0.55 8.53 7.94 3fxyB1 ASN 87 HA -0.04 -0.01 0.58 -0.75 4.76 4.54 3fxyB1 ASN 87 HB2 -0.05 0.04 -0.26 -0.04 2.88 2.56 3fxyB1 ASN 87 HB3 -0.07 0.09 0.09 -0.04 2.79 2.86 3fxyB1 ASN 87 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 3fxyB1 ASN 87 HD22 -0.05 0.55 0.11 -0.04 7.74 8.31 3fxyB1 SER 88 H -0.03 0.08 0.05 -0.55 8.46 8.01 3fxyB1 SER 88 HA -0.04 0.27 0.42 -0.75 4.49 4.38 3fxyB1 SER 88 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 3fxyB1 SER 88 HB3 -0.02 0.00 0.12 -0.04 3.93 3.98 3fxyB1 GLN 89 H -0.02 -0.07 -0.28 -0.55 8.47 7.56 3fxyB1 GLN 89 HA 0.00 0.11 0.54 -0.75 4.36 4.25 3fxyB1 GLN 89 HB2 -0.01 -0.18 0.10 -0.04 2.15 2.03 3fxyB1 GLN 89 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 3fxyB1 GLN 89 HG2 0.02 0.06 0.08 -0.04 2.40 2.52 3fxyB1 GLN 89 HG3 0.01 -0.03 0.10 -0.04 2.39 2.43 3fxyB1 GLN 89 HE21 -0.00 0.44 0.27 -0.04 6.97 7.64 3fxyB1 GLN 89 HE22 0.00 -0.14 0.12 -0.04 7.69 7.63 3fxyB1 LEU 90 H -0.03 0.23 -0.27 -0.55 8.37 7.75 3fxyB1 LEU 90 HA 0.00 0.21 0.47 -0.75 4.35 4.27 3fxyB1 LEU 90 HB2 -0.06 0.00 0.11 -0.04 1.64 1.64 3fxyB1 LEU 90 HB3 -0.08 0.10 0.14 -0.04 1.64 1.76 3fxyB1 LEU 90 HG -0.13 -0.05 -0.29 -0.04 1.64 1.12 3fxyB1 LEU 90 HD13 -0.08 0.05 -0.24 -0.04 0.93 0.62 3fxyB1 LEU 90 HD23 -0.17 -0.02 -0.18 -0.04 0.89 0.47 3fxyB1 LYS 91 H 0.01 0.50 0.41 -0.55 8.42 8.78 3fxyB1 LYS 91 HA -0.08 0.20 0.90 -0.75 4.32 4.58 3fxyB1 LYS 91 HB2 -0.43 -0.07 0.07 -0.04 1.87 1.39 3fxyB1 LYS 91 HB3 -0.17 -0.06 0.08 -0.04 1.79 1.60 3fxyB1 LYS 91 HG2 0.02 0.19 -0.11 -0.04 1.46 1.52 3fxyB1 LYS 91 HG3 -0.02 -0.06 -0.02 -0.04 1.46 1.32 3fxyB1 LYS 91 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.58 3fxyB1 LYS 91 HD3 -0.04 0.15 0.06 -0.04 1.68 1.81 3fxyB1 LYS 91 HE2 0.01 0.15 -0.20 -0.04 2.99 2.91 3fxyB1 LYS 91 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.84 3fxyB1 THR 92 H -0.04 0.21 0.24 -0.55 8.28 8.13 3fxyB1 THR 92 HA 0.05 0.26 1.18 -0.75 4.39 5.13 3fxyB1 THR 92 HB 0.45 -0.01 0.07 -0.04 4.32 4.78 3fxyB1 THR 92 HG23 -0.25 0.02 -0.16 -0.04 1.22 0.79 3fxyB1 LEU 93 H 0.25 0.66 0.43 -0.55 8.37 9.17 3fxyB1 LEU 93 HA 0.13 0.19 0.79 -0.75 4.35 4.71 3fxyB1 LEU 93 HB2 0.07 -0.09 -0.20 -0.04 1.64 1.38 3fxyB1 LEU 93 HB3 0.07 -0.03 -0.37 -0.04 1.64 1.27 3fxyB1 LEU 93 HG 0.04 0.15 -0.40 -0.04 1.64 1.38 3fxyB1 LEU 93 HD13 -0.05 -0.01 -0.41 -0.04 0.93 0.42 3fxyB1 LEU 93 HD23 0.16 -0.01 -0.42 -0.04 0.89 0.58 3fxyB1 LEU 94 H -0.18 0.66 0.33 -0.55 8.37 8.63 3fxyB1 LEU 94 HA -0.28 0.09 1.02 -0.75 4.35 4.43 3fxyB1 LEU 94 HB2 -1.93 0.03 0.04 -0.04 1.64 -0.26 3fxyB1 LEU 94 HB3 -0.52 0.05 0.18 -0.04 1.64 1.31 3fxyB1 LEU 94 HG -0.22 -0.02 -0.26 -0.04 1.64 1.10 3fxyB1 LEU 94 HD13 -0.33 0.03 -0.03 -0.04 0.93 0.55 3fxyB1 LEU 94 HD23 -0.36 0.00 -0.10 -0.04 0.89 0.39 3fxyB1 ALA 95 H 0.11 0.83 0.29 -0.55 8.40 9.07 3fxyB1 ALA 95 HA 0.20 0.31 0.94 -0.75 4.34 5.04 3fxyB1 ALA 95 HB3 0.44 -0.02 -0.10 -0.04 1.41 1.69 3fxyB1 ILE 96 H 0.18 0.62 0.36 -0.55 8.25 8.86 3fxyB1 ILE 96 HA 0.08 0.16 1.05 -0.75 4.18 4.71 3fxyB1 ILE 96 HB 0.01 0.01 -0.04 -0.04 1.89 1.83 3fxyB1 ILE 96 HG12 -0.28 -0.05 -0.27 -0.04 1.49 0.85 3fxyB1 ILE 96 HG13 -0.25 0.13 -0.19 -0.04 1.21 0.86 3fxyB1 ILE 96 HG23 0.25 0.01 0.03 -0.04 0.93 1.18 3fxyB1 ILE 96 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.72 3fxyB1 GLY 97 H -0.36 0.53 0.22 -0.55 8.43 8.28 3fxyB1 GLY 97 HA2 -0.96 0.01 0.26 -0.51 4.01 2.81 3fxyB1 GLY 97 HA3 0.02 0.19 0.76 -0.51 4.01 4.46 3fxyB1 GLY 98 H -0.20 0.75 0.29 -0.55 8.43 8.72 3fxyB1 GLY 98 HA2 -0.51 0.04 0.33 -0.51 4.01 3.36 3fxyB1 GLY 98 HA3 -1.12 0.08 0.80 -0.51 4.01 3.26 3fxyB1 TRP 99 H 0.13 0.10 0.14 -0.55 7.97 7.79 3fxyB1 TRP 99 HA -0.12 0.17 0.35 -0.75 4.62 4.27 3fxyB1 TRP 99 HB2 -0.09 0.00 0.10 -0.04 3.23 3.20 3fxyB1 TRP 99 HB3 -0.08 -0.06 0.14 -0.04 3.23 3.19 3fxyB1 TRP 99 HD1 -0.07 -0.02 -0.10 -0.04 7.22 6.99 3fxyB1 TRP 99 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 3fxyB1 TRP 99 HE3 -0.14 -0.03 -0.05 -0.04 7.59 7.34 3fxyB1 TRP 99 HZ2 -0.09 0.00 -0.03 -0.04 7.44 7.28 3fxyB1 TRP 99 HZ3 0.24 -0.01 -0.07 -0.04 7.13 7.24 3fxyB1 TRP 99 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.10 3fxyB1 ASN 100 H 0.09 0.04 0.03 -0.55 8.53 8.15 3fxyB1 ASN 100 HA -0.12 0.12 0.41 -0.75 4.76 4.41 3fxyB1 ASN 100 HB2 0.01 -0.04 0.05 -0.04 2.88 2.85 3fxyB1 ASN 100 HB3 -0.02 0.06 -0.01 -0.04 2.79 2.78 3fxyB1 ASN 100 HD21 -0.05 0.02 0.01 -0.04 7.03 6.97 3fxyB1 ASN 100 HD22 -0.07 0.00 0.00 -0.04 7.74 7.64 3fxyB1 PHE 101 H 0.07 -0.00 -0.52 -0.55 8.34 7.34 3fxyB1 PHE 101 HA -0.11 -0.00 0.31 -0.75 4.62 4.06 3fxyB1 PHE 101 HB2 -0.14 0.08 -0.13 -0.04 3.15 2.92 3fxyB1 PHE 101 HB3 -0.11 0.17 -0.21 -0.04 3.06 2.87 3fxyB1 PHE 101 HD2 -0.06 0.13 -0.09 -0.04 7.28 7.22 3fxyB1 PHE 101 HE2 -0.66 -0.13 -0.04 -0.04 7.38 6.51 3fxyB1 PHE 101 HZ -0.43 -0.03 -0.13 -0.04 7.32 6.70 3fxyB1 GLY 102 H -0.07 0.27 -0.28 -0.55 8.43 7.80 3fxyB1 GLY 102 HA2 -0.22 0.17 0.36 -0.51 4.01 3.80 3fxyB1 GLY 102 HA3 -0.21 -0.01 0.51 -0.51 4.01 3.80 3fxyB1 THR 103 H -0.10 0.11 0.23 -0.55 8.28 7.97 3fxyB1 THR 103 HA 0.10 0.16 0.66 -0.75 4.39 4.56 3fxyB1 THR 103 HB 0.36 -0.10 -0.08 -0.04 4.32 4.46 3fxyB1 THR 103 HG23 0.19 0.09 -0.13 -0.04 1.22 1.32 3fxyB1 ALA 104 H -0.15 0.11 0.12 -0.55 8.40 7.94 3fxyB1 ALA 104 HA -0.09 0.04 0.22 -0.75 4.34 3.76 3fxyB1 ALA 104 HB3 -0.16 0.04 0.10 -0.04 1.41 1.35 3fxyB1 PRO 105 HA -0.23 0.05 0.49 -0.51 4.44 4.24 3fxyB1 PRO 105 HB2 -0.38 0.04 -0.13 -0.04 2.28 1.77 3fxyB1 PRO 105 HB3 -0.27 0.01 0.00 -0.04 2.02 1.71 3fxyB1 PRO 105 HG2 -1.35 0.11 -0.02 -0.04 2.03 0.74 3fxyB1 PRO 105 HG3 -0.48 0.03 0.02 -0.04 2.03 1.56 3fxyB1 PRO 105 HD2 -0.53 0.16 -0.35 -0.04 3.68 2.92 3fxyB1 PRO 105 HD3 -0.43 0.08 0.04 -0.04 3.65 3.30 3fxyB1 PHE 106 H -0.36 0.29 -0.28 -0.55 8.34 7.43 3fxyB1 PHE 106 HA -0.59 0.06 0.46 -0.75 4.62 3.79 3fxyB1 PHE 106 HB2 -1.62 0.18 0.09 -0.04 3.15 1.76 3fxyB1 PHE 106 HB3 -2.91 -0.01 -0.08 -0.04 3.06 0.01 3fxyB1 PHE 106 HD2 -0.60 0.08 -0.02 -0.04 7.28 6.70 3fxyB1 PHE 106 HE2 0.03 0.03 -0.08 -0.04 7.38 7.32 3fxyB1 PHE 106 HZ -0.10 0.05 -0.40 -0.04 7.32 6.83 3fxyB1 THR 107 H -0.19 0.56 -0.09 -0.55 8.28 8.02 3fxyB1 THR 107 HA 0.11 0.00 0.35 -0.75 4.39 4.11 3fxyB1 THR 107 HB -0.02 0.11 0.09 -0.04 4.32 4.46 3fxyB1 THR 107 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 3fxyB1 ALA 108 H -0.11 0.50 -0.16 -0.55 8.40 8.08 3fxyB1 ALA 108 HA -0.04 0.03 0.46 -0.75 4.34 4.04 3fxyB1 ALA 108 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 3fxyB1 MET 109 H -0.16 0.37 -0.34 -0.55 8.47 7.80 3fxyB1 MET 109 HA -0.06 -0.01 0.38 -0.75 4.52 4.07 3fxyB1 MET 109 HB2 -0.23 0.00 0.09 -0.04 2.15 1.97 3fxyB1 MET 109 HB3 -0.28 0.07 0.13 -0.04 2.03 1.91 3fxyB1 MET 109 HG2 -0.06 0.06 -0.03 -0.04 2.63 2.56 3fxyB1 MET 109 HG3 -0.41 -0.03 -0.04 -0.04 2.56 2.03 3fxyB1 MET 109 HE3 -0.64 -0.01 -0.08 -0.04 2.10 1.34 3fxyB1 VAL 110 H -0.04 0.50 -0.18 -0.55 8.24 7.97 3fxyB1 VAL 110 HA 0.04 0.11 0.52 -0.75 4.13 4.04 3fxyB1 VAL 110 HB 0.14 -0.02 0.01 -0.04 2.12 2.21 3fxyB1 VAL 110 HG13 0.17 0.01 -0.08 -0.04 0.97 1.03 3fxyB1 VAL 110 HG23 0.23 0.04 -0.09 -0.04 0.95 1.09 3fxyB1 SER 111 H 0.01 0.24 -0.50 -0.55 8.46 7.66 3fxyB1 SER 111 HA 0.04 -0.00 0.26 -0.75 4.49 4.04 3fxyB1 SER 111 HB2 0.02 -0.09 0.05 -0.04 3.95 3.89 3fxyB1 SER 111 HB3 0.02 0.13 0.14 -0.04 3.93 4.18 3fxyB1 THR 112 H 0.02 0.20 -0.19 -0.55 8.28 7.76 3fxyB1 THR 112 HA 0.02 0.31 0.97 -0.75 4.39 4.94 3fxyB1 THR 112 HB 0.02 0.00 0.13 -0.04 4.32 4.43 3fxyB1 THR 112 HG23 0.01 0.04 -0.13 -0.04 1.22 1.10 3fxyB1 PRO 113 HA 0.02 0.13 0.50 -0.51 4.44 4.58 3fxyB1 PRO 113 HB2 0.02 0.02 0.01 -0.04 2.28 2.28 3fxyB1 PRO 113 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 3fxyB1 PRO 113 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 3fxyB1 PRO 113 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 3fxyB1 PRO 113 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 3fxyB1 PRO 113 HD3 0.02 0.24 0.23 -0.04 3.65 4.10 3fxyB1 GLU 114 H 0.02 0.09 -0.26 -0.55 8.60 7.91 3fxyB1 GLU 114 HA 0.03 0.11 0.44 -0.75 4.29 4.12 3fxyB1 GLU 114 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 3fxyB1 GLU 114 HB3 0.02 0.06 -0.00 -0.04 1.99 2.02 3fxyB1 GLU 114 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 3fxyB1 GLU 114 HG3 0.02 0.03 0.00 -0.04 2.34 2.36 3fxyB1 ASN 115 H 0.03 0.08 -0.11 -0.55 8.53 7.97 3fxyB1 ASN 115 HA 0.04 0.05 0.53 -0.75 4.76 4.63 3fxyB1 ASN 115 HB2 0.02 0.04 0.18 -0.04 2.88 3.07 3fxyB1 ASN 115 HB3 0.01 0.02 0.15 -0.04 2.79 2.92 3fxyB1 ASN 115 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.92 3fxyB1 ASN 115 HD22 -0.01 0.42 0.13 -0.04 7.74 8.24 3fxyB1 ARG 116 H 0.05 0.36 -0.16 -0.55 8.46 8.16 3fxyB1 ARG 116 HA 0.13 0.05 0.52 -0.75 4.34 4.29 3fxyB1 ARG 116 HB2 0.05 0.05 0.13 -0.04 1.90 2.09 3fxyB1 ARG 116 HB3 0.08 -0.04 0.04 -0.04 1.80 1.83 3fxyB1 ARG 116 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 3fxyB1 ARG 116 HG3 0.04 0.22 0.06 -0.04 1.67 1.95 3fxyB1 ARG 116 HD2 0.04 -0.08 -0.01 -0.04 3.22 3.13 3fxyB1 ARG 116 HD3 0.04 0.10 0.03 -0.04 3.22 3.35 3fxyB1 GLN 117 H 0.06 0.43 -0.14 -0.55 8.47 8.27 3fxyB1 GLN 117 HA 0.06 0.03 0.48 -0.75 4.36 4.17 3fxyB1 GLN 117 HB2 0.04 0.08 0.20 -0.04 2.15 2.44 3fxyB1 GLN 117 HB3 0.04 -0.03 0.01 -0.04 2.02 1.99 3fxyB1 GLN 117 HG2 0.03 0.11 0.10 -0.04 2.40 2.60 3fxyB1 GLN 117 HG3 0.03 -0.04 0.03 -0.04 2.39 2.36 3fxyB1 GLN 117 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 3fxyB1 GLN 117 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 3fxyB1 THR 118 H 0.07 0.46 -0.12 -0.55 8.28 8.14 3fxyB1 THR 118 HA 0.06 -0.01 0.51 -0.75 4.39 4.19 3fxyB1 THR 118 HB 0.08 0.12 0.23 -0.04 4.32 4.71 3fxyB1 THR 118 HG23 0.06 0.02 -0.10 -0.04 1.22 1.17 3fxyB1 PHE 119 H 0.22 0.45 -0.13 -0.55 8.34 8.33 3fxyB1 PHE 119 HA 0.02 0.06 0.64 -0.75 4.62 4.59 3fxyB1 PHE 119 HB2 0.03 0.11 0.19 -0.04 3.15 3.44 3fxyB1 PHE 119 HB3 0.06 0.07 0.22 -0.04 3.06 3.37 3fxyB1 PHE 119 HD2 0.07 0.06 -0.17 -0.04 7.28 7.19 3fxyB1 PHE 119 HE2 0.17 -0.01 -0.13 -0.04 7.38 7.37 3fxyB1 PHE 119 HZ 0.10 -0.03 -0.10 -0.04 7.32 7.25 3fxyB1 ILE 120 H 0.18 0.76 0.06 -0.55 8.25 8.69 3fxyB1 ILE 120 HA -0.08 -0.03 0.41 -0.75 4.18 3.73 3fxyB1 ILE 120 HB 0.06 0.05 0.17 -0.04 1.89 2.13 3fxyB1 ILE 120 HG12 0.07 -0.06 0.03 -0.04 1.49 1.49 3fxyB1 ILE 120 HG13 0.24 0.06 0.11 -0.04 1.21 1.58 3fxyB1 ILE 120 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 3fxyB1 ILE 120 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 3fxyB1 THR 121 H 0.03 0.61 -0.16 -0.55 8.28 8.21 3fxyB1 THR 121 HA 0.04 0.00 0.46 -0.75 4.39 4.13 3fxyB1 THR 121 HB 0.03 0.11 0.16 -0.04 4.32 4.58 3fxyB1 THR 121 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.14 3fxyB1 SER 122 H -0.02 0.55 -0.08 -0.55 8.46 8.36 3fxyB1 SER 122 HA 0.03 -0.00 0.51 -0.75 4.49 4.27 3fxyB1 SER 122 HB2 0.00 -0.05 0.16 -0.04 3.95 4.03 3fxyB1 SER 122 HB3 0.01 0.16 0.24 -0.04 3.93 4.30 3fxyB1 VAL 123 H -0.22 0.62 -0.15 -0.55 8.24 7.94 3fxyB1 VAL 123 HA -0.14 -0.06 0.43 -0.75 4.13 3.62 3fxyB1 VAL 123 HB -0.17 0.18 0.20 -0.04 2.12 2.28 3fxyB1 VAL 123 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.86 3fxyB1 VAL 123 HG23 -0.84 0.01 0.00 -0.04 0.95 0.09 3fxyB1 ILE 124 H 0.07 0.57 0.01 -0.55 8.25 8.35 3fxyB1 ILE 124 HA 0.02 0.01 0.39 -0.75 4.18 3.85 3fxyB1 ILE 124 HB 0.06 0.10 0.16 -0.04 1.89 2.17 3fxyB1 ILE 124 HG12 0.25 -0.03 0.02 -0.04 1.49 1.69 3fxyB1 ILE 124 HG13 0.30 0.11 0.10 -0.04 1.21 1.69 3fxyB1 ILE 124 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.78 3fxyB1 ILE 124 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.89 3fxyB1 LYS 125 H 0.04 0.49 -0.16 -0.55 8.42 8.23 3fxyB1 LYS 125 HA -0.01 0.03 0.45 -0.75 4.32 4.04 3fxyB1 LYS 125 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 3fxyB1 LYS 125 HB3 0.06 0.09 0.17 -0.04 1.79 2.07 3fxyB1 LYS 125 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.20 3fxyB1 LYS 125 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 3fxyB1 LYS 125 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 3fxyB1 LYS 125 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 3fxyB1 LYS 125 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3fxyB1 LYS 125 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3fxyB1 PHE 126 H 0.18 0.66 -0.05 -0.55 8.34 8.58 3fxyB1 PHE 126 HA -0.02 -0.03 0.37 -0.75 4.62 4.19 3fxyB1 PHE 126 HB2 0.00 0.26 0.17 -0.04 3.15 3.54 3fxyB1 PHE 126 HB3 -0.01 0.02 0.11 -0.04 3.06 3.13 3fxyB1 PHE 126 HD2 0.05 0.05 -0.13 -0.04 7.28 7.21 3fxyB1 PHE 126 HE2 0.05 -0.04 -0.10 -0.04 7.38 7.24 3fxyB1 PHE 126 HZ 0.20 -0.15 -0.20 -0.04 7.32 7.13 3fxyB1 LEU 127 H 0.13 0.76 -0.03 -0.55 8.37 8.68 3fxyB1 LEU 127 HA 0.22 -0.07 0.37 -0.75 4.35 4.12 3fxyB1 LEU 127 HB2 -0.02 0.11 0.04 -0.04 1.64 1.72 3fxyB1 LEU 127 HB3 0.05 0.04 -0.09 -0.04 1.64 1.60 3fxyB1 LEU 127 HG 0.04 0.16 0.00 -0.04 1.64 1.80 3fxyB1 LEU 127 HD13 -0.05 -0.03 -0.25 -0.04 0.93 0.56 3fxyB1 LEU 127 HD23 -0.07 -0.04 -0.06 -0.04 0.89 0.68 3fxyB1 ARG 128 H -0.02 0.53 -0.10 -0.55 8.46 8.31 3fxyB1 ARG 128 HA -0.05 0.11 0.54 -0.75 4.34 4.18 3fxyB1 ARG 128 HB2 -0.06 0.06 0.15 -0.04 1.90 2.01 3fxyB1 ARG 128 HB3 -0.06 -0.04 0.02 -0.04 1.80 1.68 3fxyB1 ARG 128 HG2 -0.07 0.09 0.10 -0.04 1.67 1.75 3fxyB1 ARG 128 HG3 -0.05 -0.06 0.00 -0.04 1.67 1.52 3fxyB1 ARG 128 HD2 -0.06 -0.00 0.01 -0.04 3.22 3.13 3fxyB1 ARG 128 HD3 -0.07 0.03 -0.04 -0.04 3.22 3.10 3fxyB1 GLN 129 H -0.16 0.57 -0.11 -0.55 8.47 8.23 3fxyB1 GLN 129 HA -0.23 0.01 0.44 -0.75 4.36 3.82 3fxyB1 GLN 129 HB2 -0.31 0.06 0.13 -0.04 2.15 2.00 3fxyB1 GLN 129 HB3 -0.72 0.06 0.17 -0.04 2.02 1.49 3fxyB1 GLN 129 HG2 -0.99 -0.02 -0.19 -0.04 2.40 1.16 3fxyB1 GLN 129 HG3 -0.37 -0.03 0.03 -0.04 2.39 1.97 3fxyB1 GLN 129 HE21 -0.14 -0.06 -0.03 -0.04 6.97 6.70 3fxyB1 GLN 129 HE22 -0.31 -0.01 -0.04 -0.04 7.69 7.29 3fxyB1 TYR 130 H -0.17 0.42 -0.20 -0.55 8.29 7.80 3fxyB1 TYR 130 HA -0.11 0.13 0.64 -0.75 4.56 4.47 3fxyB1 TYR 130 HB2 -0.09 0.04 0.02 -0.04 3.06 2.99 3fxyB1 TYR 130 HB3 -0.11 -0.09 0.06 -0.04 2.98 2.80 3fxyB1 TYR 130 HD2 -0.47 0.09 -0.03 -0.04 7.15 6.71 3fxyB1 TYR 130 HE2 -0.89 -0.04 -0.04 -0.04 6.85 5.84 3fxyB1 GLU 131 H -0.05 0.27 -0.36 -0.55 8.60 7.91 3fxyB1 GLU 131 HA -0.07 0.12 0.31 -0.75 4.29 3.90 3fxyB1 GLU 131 HB2 -0.13 0.10 -0.09 -0.04 2.09 1.93 3fxyB1 GLU 131 HB3 -0.11 -0.03 0.15 -0.04 1.99 1.95 3fxyB1 GLU 131 HG2 -0.07 0.03 -0.01 -0.04 2.34 2.24 3fxyB1 GLU 131 HG3 -0.08 0.09 -0.25 -0.04 2.34 2.06 3fxyB1 PHE 132 H 0.12 0.37 0.07 -0.55 8.34 8.36 3fxyB1 PHE 132 HA -0.02 0.10 0.75 -0.75 4.62 4.70 3fxyB1 PHE 132 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.12 3fxyB1 PHE 132 HB3 -0.03 -0.08 0.02 -0.04 3.06 2.93 3fxyB1 PHE 132 HD2 -0.05 -0.01 -0.25 -0.04 7.28 6.94 3fxyB1 PHE 132 HE2 -0.67 -0.04 -0.10 -0.04 7.38 6.54 3fxyB1 PHE 132 HZ -0.75 -0.10 -0.05 -0.04 7.32 6.38 3fxyB1 ASP 133 H 0.14 0.46 0.27 -0.55 8.40 8.72 3fxyB1 ASP 133 HA -0.02 0.23 0.81 -0.75 4.63 4.89 3fxyB1 ASP 133 HB2 -0.03 0.06 0.22 -0.04 2.71 2.92 3fxyB1 ASP 133 HB3 -0.04 0.02 0.20 -0.04 2.70 2.83 3fxyB1 GLY 134 H 0.08 0.11 0.13 -0.55 8.43 8.21 3fxyB1 GLY 134 HA2 -0.06 0.09 0.40 -0.51 4.01 3.93 3fxyB1 GLY 134 HA3 0.05 0.06 0.53 -0.51 4.01 4.14 3fxyB1 LEU 135 H 0.17 0.71 0.32 -0.55 8.37 9.03 3fxyB1 LEU 135 HA -0.03 0.18 1.05 -0.75 4.35 4.80 3fxyB1 LEU 135 HB2 0.06 -0.00 0.01 -0.04 1.64 1.67 3fxyB1 LEU 135 HB3 0.01 0.01 0.12 -0.04 1.64 1.75 3fxyB1 LEU 135 HG -0.31 0.01 -0.21 -0.04 1.64 1.10 3fxyB1 LEU 135 HD13 -0.12 0.03 0.02 -0.04 0.93 0.82 3fxyB1 LEU 135 HD23 -0.45 -0.01 -0.07 -0.04 0.89 0.32 3fxyB1 ASP 136 H 0.04 0.72 0.18 -0.55 8.40 8.79 3fxyB1 ASP 136 HA 0.23 0.19 0.71 -0.75 4.63 5.02 3fxyB1 ASP 136 HB2 0.21 0.02 -0.28 -0.04 2.71 2.61 3fxyB1 ASP 136 HB3 0.25 -0.10 -0.16 -0.04 2.70 2.66 3fxyB1 PHE 137 H 0.42 0.68 0.22 -0.55 8.34 9.10 3fxyB1 PHE 137 HA 0.30 0.08 0.82 -0.75 4.62 5.07 3fxyB1 PHE 137 HB2 0.41 0.08 0.31 -0.04 3.15 3.92 3fxyB1 PHE 137 HB3 0.35 -0.08 0.08 -0.04 3.06 3.36 3fxyB1 PHE 137 HD2 0.31 0.07 0.02 -0.04 7.28 7.65 3fxyB1 PHE 137 HE2 0.29 0.01 -0.06 -0.04 7.38 7.58 3fxyB1 PHE 137 HZ 0.36 0.02 -0.08 -0.04 7.32 7.57 3fxyB1 ASP 138 H 0.33 0.74 0.26 -0.55 8.40 9.19 3fxyB1 ASP 138 HA 0.23 0.28 0.82 -0.75 4.63 5.21 3fxyB1 ASP 138 HB2 0.22 0.04 -0.09 -0.04 2.71 2.84 3fxyB1 ASP 138 HB3 0.15 -0.09 0.08 -0.04 2.70 2.80 3fxyB1 TRP 139 H 0.12 0.16 -0.22 -0.55 7.97 7.48 3fxyB1 TRP 139 HA -0.50 0.07 0.57 -0.75 4.62 4.01 3fxyB1 TRP 139 HB2 -1.36 -0.02 0.05 -0.04 3.23 1.85 3fxyB1 TRP 139 HB3 -0.75 0.05 0.10 -0.04 3.23 2.59 3fxyB1 TRP 139 HD1 -0.29 0.04 -0.52 -0.04 7.22 6.41 3fxyB1 TRP 139 HE1 -0.12 0.06 -0.33 -0.04 10.20 9.78 3fxyB1 TRP 139 HE3 -0.92 0.02 -0.04 -0.04 7.59 6.61 3fxyB1 TRP 139 HZ2 -0.07 -0.05 -0.11 -0.04 7.44 7.17 3fxyB1 TRP 139 HZ3 -0.01 0.03 -0.08 -0.04 7.13 7.03 3fxyB1 TRP 139 HH2 -0.04 0.00 -0.15 -0.04 7.19 6.97 3fxyB1 GLU 140 H 0.11 0.28 0.05 -0.55 8.60 8.50 3fxyB1 GLU 140 HA -0.98 0.15 0.84 -0.75 4.29 3.54 3fxyB1 GLU 140 HB2 -0.21 0.08 0.04 -0.04 2.09 1.96 3fxyB1 GLU 140 HB3 -0.71 -0.03 -0.04 -0.04 1.99 1.16 3fxyB1 GLU 140 HG2 -0.55 0.04 -0.24 -0.04 2.34 1.55 3fxyB1 GLU 140 HG3 -0.16 0.05 -0.57 -0.04 2.34 1.63 3fxyB1 TYR 141 H 0.09 0.33 0.02 -0.55 8.29 8.17 3fxyB1 TYR 141 HA -0.20 0.32 0.00 -0.75 4.56 3.92 3fxyB1 TYR 141 HB2 -0.12 -0.05 -0.14 -0.04 3.06 2.70 3fxyB1 TYR 141 HB3 -0.25 0.19 -0.03 -0.04 2.98 2.84 3fxyB1 TYR 141 HD2 0.08 0.07 -0.11 -0.04 7.15 7.15 3fxyB1 TYR 141 HE2 0.32 0.01 -0.13 -0.04 6.85 7.01 3fxyB1 PRO 142 HA -0.93 -0.03 0.53 -0.51 4.44 3.49 3fxyB1 PRO 142 HB2 -0.87 0.29 0.06 -0.04 2.28 1.73 3fxyB1 PRO 142 HB3 -1.45 -0.01 -0.07 -0.04 2.02 0.44 3fxyB1 PRO 142 HG2 -1.27 0.12 0.05 -0.04 2.03 0.89 3fxyB1 PRO 142 HG3 -2.78 -0.05 0.00 -0.04 2.03 -0.83 3fxyB1 PRO 142 HD2 -0.73 0.09 0.13 -0.04 3.68 3.13 3fxyB1 PRO 142 HD3 -0.90 0.27 0.04 -0.04 3.65 3.02 3fxyB1 GLY 143 H -0.19 0.04 0.04 -0.55 8.43 7.77 3fxyB1 GLY 143 HA2 -0.10 0.04 0.10 -0.51 4.01 3.54 3fxyB1 GLY 143 HA3 -0.18 0.39 0.30 -0.51 4.01 4.01 3fxyB1 SER 144 H -0.08 0.36 -0.37 -0.55 8.46 7.83 3fxyB1 SER 144 HA -0.04 0.06 0.43 -0.75 4.49 4.18 3fxyB1 SER 144 HB2 -0.00 -0.09 -0.04 -0.04 3.95 3.77 3fxyB1 SER 144 HB3 -0.06 0.09 0.04 -0.04 3.93 3.95 3fxyB1 ARG 145 H -0.02 0.16 0.12 -0.55 8.46 8.17 3fxyB1 ARG 145 HA -0.05 0.04 0.34 -0.75 4.34 3.91 3fxyB1 ARG 145 HB2 0.00 -0.06 -0.31 -0.04 1.90 1.49 3fxyB1 ARG 145 HB3 -0.05 0.11 0.36 -0.04 1.80 2.17 3fxyB1 ARG 145 HG2 -0.21 -0.02 0.15 -0.04 1.67 1.54 3fxyB1 ARG 145 HG3 -0.17 -0.03 0.06 -0.04 1.67 1.49 3fxyB1 ARG 145 HD2 -0.40 -0.06 -0.07 -0.04 3.22 2.65 3fxyB1 ARG 145 HD3 -0.38 0.24 0.13 -0.04 3.22 3.17 3fxyB1 GLY 146 H -0.02 0.08 -0.10 -0.55 8.43 7.84 3fxyB1 GLY 146 HA2 -0.02 0.02 0.23 -0.51 4.01 3.73 3fxyB1 GLY 146 HA3 -0.03 0.13 0.61 -0.51 4.01 4.21 3fxyB1 SER 147 H 0.02 0.12 -0.64 -0.55 8.46 7.41 3fxyB1 SER 147 HA 0.09 0.16 0.67 -0.75 4.49 4.66 3fxyB1 SER 147 HB2 0.24 0.06 -0.01 -0.04 3.95 4.20 3fxyB1 SER 147 HB3 0.04 -0.05 0.15 -0.04 3.93 4.02 3fxyB1 PRO 148 HA 0.00 0.16 0.37 -0.51 4.44 4.46 3fxyB1 PRO 148 HB2 0.02 -0.06 0.03 -0.04 2.28 2.23 3fxyB1 PRO 148 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 3fxyB1 PRO 148 HG2 0.06 -0.06 0.06 -0.04 2.03 2.04 3fxyB1 PRO 148 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 3fxyB1 PRO 148 HD2 0.10 0.04 0.23 -0.04 3.68 4.01 3fxyB1 PRO 148 HD3 0.03 0.31 0.22 -0.04 3.65 4.17 3fxyB1 PRO 149 HA -0.04 0.20 0.31 -0.51 4.44 4.40 3fxyB1 PRO 149 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 3fxyB1 PRO 149 HB3 -0.03 0.10 0.14 -0.04 2.02 2.19 3fxyB1 PRO 149 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 3fxyB1 PRO 149 HG3 -0.02 0.10 0.12 -0.04 2.03 2.18 3fxyB1 PRO 149 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 3fxyB1 PRO 149 HD3 -0.01 0.12 0.23 -0.04 3.65 3.95 3fxyB1 GLN 150 H 0.02 0.11 -0.31 -0.55 8.47 7.74 3fxyB1 GLN 150 HA 0.04 0.12 0.51 -0.75 4.36 4.27 3fxyB1 GLN 150 HB2 0.06 0.03 0.09 -0.04 2.15 2.29 3fxyB1 GLN 150 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 3fxyB1 GLN 150 HG2 0.06 0.03 -0.21 -0.04 2.40 2.23 3fxyB1 GLN 150 HG3 0.05 0.07 -0.06 -0.04 2.39 2.40 3fxyB1 GLN 150 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 3fxyB1 GLN 150 HE22 0.03 0.06 -0.02 -0.04 7.69 7.71 3fxyB1 ASP 151 H 0.03 0.45 -0.24 -0.55 8.40 8.08 3fxyB1 ASP 151 HA 0.12 0.05 0.42 -0.75 4.63 4.46 3fxyB1 ASP 151 HB2 0.00 0.18 0.07 -0.04 2.71 2.92 3fxyB1 ASP 151 HB3 -0.06 -0.02 -0.04 -0.04 2.70 2.54 3fxyB1 LYS 152 H -0.08 0.31 -0.32 -0.55 8.42 7.78 3fxyB1 LYS 152 HA -0.21 0.25 0.35 -0.75 4.32 3.96 3fxyB1 LYS 152 HB2 -0.14 0.29 -0.04 -0.04 1.87 1.94 3fxyB1 LYS 152 HB3 -0.04 0.04 0.04 -0.04 1.79 1.80 3fxyB1 LYS 152 HG2 0.01 -0.12 -0.46 -0.04 1.46 0.85 3fxyB1 LYS 152 HG3 -0.08 -0.04 -0.77 -0.04 1.46 0.53 3fxyB1 LYS 152 HD2 -0.09 0.08 -0.51 -0.04 1.69 1.13 3fxyB1 LYS 152 HD3 -0.04 -0.02 -0.12 -0.04 1.68 1.45 3fxyB1 LYS 152 HE2 -0.00 -0.12 -0.18 -0.04 2.99 2.64 3fxyB1 LYS 152 HE3 -0.01 0.04 -0.52 -0.04 2.99 2.46 3fxyB1 HIS 153 H 0.11 0.21 -0.19 -0.55 8.41 7.99 3fxyB1 HIS 153 HA 0.02 0.06 0.59 -0.75 4.63 4.56 3fxyB1 HIS 153 HB2 0.00 0.02 0.08 -0.04 3.26 3.32 3fxyB1 HIS 153 HB3 0.01 0.10 0.13 -0.04 3.20 3.40 3fxyB1 HIS 153 HD2 0.02 0.03 -0.07 -0.04 6.97 6.90 3fxyB1 HIS 153 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 3fxyB1 LEU 154 H 0.06 0.46 -0.05 -0.55 8.37 8.29 3fxyB1 LEU 154 HA -0.13 0.01 0.39 -0.75 4.35 3.86 3fxyB1 LEU 154 HB2 0.12 -0.02 0.08 -0.04 1.64 1.78 3fxyB1 LEU 154 HB3 0.10 0.04 0.02 -0.04 1.64 1.75 3fxyB1 LEU 154 HG 0.09 0.04 0.03 -0.04 1.64 1.76 3fxyB1 LEU 154 HD13 0.08 -0.03 -0.23 -0.04 0.93 0.72 3fxyB1 LEU 154 HD23 0.04 0.05 -0.01 -0.04 0.89 0.92 3fxyB1 PHE 155 H 0.10 0.54 -0.39 -0.55 8.34 8.04 3fxyB1 PHE 155 HA 0.04 0.01 0.55 -0.75 4.62 4.46 3fxyB1 PHE 155 HB2 -0.42 0.04 0.10 -0.04 3.15 2.83 3fxyB1 PHE 155 HB3 -0.20 0.18 0.13 -0.04 3.06 3.13 3fxyB1 PHE 155 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 3fxyB1 PHE 155 HE2 -0.36 -0.01 -0.04 -0.04 7.38 6.92 3fxyB1 PHE 155 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 3fxyB1 THR 156 H -0.03 0.34 -0.11 -0.55 8.28 7.93 3fxyB1 THR 156 HA -0.17 0.04 0.49 -0.75 4.39 4.00 3fxyB1 THR 156 HB -0.08 0.13 0.17 -0.04 4.32 4.51 3fxyB1 THR 156 HG23 0.11 -0.02 -0.08 -0.04 1.22 1.20 3fxyB1 VAL 157 H -0.24 0.44 -0.13 -0.55 8.24 7.76 3fxyB1 VAL 157 HA -0.15 0.02 0.40 -0.75 4.13 3.64 3fxyB1 VAL 157 HB -0.13 0.14 0.13 -0.04 2.12 2.21 3fxyB1 VAL 157 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.78 3fxyB1 VAL 157 HG23 -0.41 0.05 -0.00 -0.04 0.95 0.55 3fxyB1 LEU 158 H -0.07 0.58 -0.14 -0.55 8.37 8.19 3fxyB1 LEU 158 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 3fxyB1 LEU 158 HB2 0.08 0.04 0.14 -0.04 1.64 1.87 3fxyB1 LEU 158 HB3 -0.04 0.14 0.21 -0.04 1.64 1.91 3fxyB1 LEU 158 HG 0.06 -0.01 -0.26 -0.04 1.64 1.39 3fxyB1 LEU 158 HD13 0.22 -0.02 0.00 -0.04 0.93 1.10 3fxyB1 LEU 158 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3fxyB1 VAL 159 H -0.30 0.56 -0.15 -0.55 8.24 7.80 3fxyB1 VAL 159 HA -0.08 -0.01 0.35 -0.75 4.13 3.64 3fxyB1 VAL 159 HB -0.25 0.08 0.15 -0.04 2.12 2.06 3fxyB1 VAL 159 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 3fxyB1 VAL 159 HG23 -0.67 0.02 0.00 -0.04 0.95 0.27 3fxyB1 GLN 160 H -0.27 0.61 -0.09 -0.55 8.47 8.18 3fxyB1 GLN 160 HA -0.97 0.04 0.46 -0.75 4.36 3.14 3fxyB1 GLN 160 HB2 -0.63 0.05 0.12 -0.04 2.15 1.64 3fxyB1 GLN 160 HB3 -0.30 0.12 0.21 -0.04 2.02 2.01 3fxyB1 GLN 160 HG2 -0.37 -0.04 -0.21 -0.04 2.40 1.74 3fxyB1 GLN 160 HG3 -0.87 0.00 0.02 -0.04 2.39 1.50 3fxyB1 GLN 160 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.85 3fxyB1 GLN 160 HE22 -0.08 -0.00 -0.04 -0.04 7.69 7.53 3fxyB1 GLU 161 H -0.17 0.63 -0.09 -0.55 8.60 8.42 3fxyB1 GLU 161 HA -0.11 -0.01 0.42 -0.75 4.29 3.84 3fxyB1 GLU 161 HB2 -0.05 0.14 0.15 -0.04 2.09 2.29 3fxyB1 GLU 161 HB3 -0.03 -0.07 0.00 -0.04 1.99 1.84 3fxyB1 GLU 161 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.23 3fxyB1 GLU 161 HG3 -0.09 0.05 0.07 -0.04 2.34 2.33 3fxyB1 MET 162 H -0.12 0.56 -0.14 -0.55 8.47 8.22 3fxyB1 MET 162 HA -0.23 -0.01 0.61 -0.75 4.52 4.14 3fxyB1 MET 162 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.16 3fxyB1 MET 162 HB3 -0.11 0.11 0.17 -0.04 2.03 2.16 3fxyB1 MET 162 HG2 -1.04 0.06 -0.24 -0.04 2.63 1.37 3fxyB1 MET 162 HG3 -1.05 -0.06 0.03 -0.04 2.56 1.44 3fxyB1 MET 162 HE3 0.14 -0.01 -0.03 -0.04 2.10 2.16 3fxyB1 ARG 163 H -0.18 0.72 -0.01 -0.55 8.46 8.44 3fxyB1 ARG 163 HA -0.05 0.03 0.43 -0.75 4.34 3.99 3fxyB1 ARG 163 HB2 -0.01 0.07 0.16 -0.04 1.90 2.08 3fxyB1 ARG 163 HB3 -0.13 0.08 0.26 -0.04 1.80 1.97 3fxyB1 ARG 163 HG2 0.15 0.02 0.08 -0.04 1.67 1.88 3fxyB1 ARG 163 HG3 0.06 -0.09 -0.16 -0.04 1.67 1.43 3fxyB1 ARG 163 HD2 0.12 -0.11 0.12 -0.04 3.22 3.31 3fxyB1 ARG 163 HD3 0.11 0.25 0.14 -0.04 3.22 3.67 3fxyB1 GLU 164 H -0.11 0.54 -0.08 -0.55 8.60 8.40 3fxyB1 GLU 164 HA 0.01 0.04 0.49 -0.75 4.29 4.08 3fxyB1 GLU 164 HB2 -0.06 0.06 0.15 -0.04 2.09 2.19 3fxyB1 GLU 164 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.90 3fxyB1 GLU 164 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 3fxyB1 GLU 164 HG3 -0.10 0.11 0.10 -0.04 2.34 2.41 3fxyB1 ALA 165 H -0.05 0.49 -0.16 -0.55 8.40 8.13 3fxyB1 ALA 165 HA 0.05 -0.03 0.48 -0.75 4.34 4.08 3fxyB1 ALA 165 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 3fxyB1 PHE 166 H 0.09 0.76 -0.10 -0.55 8.34 8.54 3fxyB1 PHE 166 HA 0.02 -0.05 0.52 -0.75 4.62 4.36 3fxyB1 PHE 166 HB2 0.03 0.18 0.20 -0.04 3.15 3.53 3fxyB1 PHE 166 HB3 0.03 0.04 0.05 -0.04 3.06 3.14 3fxyB1 PHE 166 HD2 0.03 0.02 -0.19 -0.04 7.28 7.10 3fxyB1 PHE 166 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 3fxyB1 PHE 166 HZ -0.03 -0.09 -0.08 -0.04 7.32 7.08 3fxyB1 GLU 167 H 0.14 0.50 -0.13 -0.55 8.60 8.57 3fxyB1 GLU 167 HA 0.08 0.02 0.58 -0.75 4.29 4.22 3fxyB1 GLU 167 HB2 0.06 0.11 0.27 -0.04 2.09 2.50 3fxyB1 GLU 167 HB3 0.05 -0.07 0.03 -0.04 1.99 1.96 3fxyB1 GLU 167 HG2 0.06 -0.05 0.08 -0.04 2.34 2.39 3fxyB1 GLU 167 HG3 0.10 0.09 0.08 -0.04 2.34 2.56 3fxyB1 GLN 168 H 0.07 0.63 -0.00 -0.55 8.47 8.62 3fxyB1 GLN 168 HA 0.03 0.00 0.47 -0.75 4.36 4.12 3fxyB1 GLN 168 HB2 0.05 0.09 0.23 -0.04 2.15 2.47 3fxyB1 GLN 168 HB3 0.03 -0.06 0.04 -0.04 2.02 1.99 3fxyB1 GLN 168 HG2 0.02 -0.06 0.04 -0.04 2.40 2.37 3fxyB1 GLN 168 HG3 0.03 0.08 0.08 -0.04 2.39 2.54 3fxyB1 GLN 168 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 3fxyB1 GLN 168 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3fxyB1 GLU 169 H 0.08 0.68 -0.03 -0.55 8.60 8.78 3fxyB1 GLU 169 HA 0.03 -0.02 0.43 -0.75 4.29 3.97 3fxyB1 GLU 169 HB2 0.07 0.02 0.13 -0.04 2.09 2.27 3fxyB1 GLU 169 HB3 0.05 0.09 0.14 -0.04 1.99 2.23 3fxyB1 GLU 169 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 3fxyB1 GLU 169 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 3fxyB1 ALA 170 H 0.04 0.47 -0.23 -0.55 8.40 8.13 3fxyB1 ALA 170 HA -0.01 0.03 0.37 -0.75 4.34 3.98 3fxyB1 ALA 170 HB3 0.02 0.06 0.15 -0.04 1.41 1.59 3fxyB1 LYS 171 H 0.02 0.41 -0.15 -0.55 8.42 8.15 3fxyB1 LYS 171 HA 0.01 0.04 0.51 -0.75 4.32 4.13 3fxyB1 LYS 171 HB2 0.02 0.12 0.16 -0.04 1.87 2.13 3fxyB1 LYS 171 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 3fxyB1 LYS 171 HG2 0.02 0.06 0.07 -0.04 1.46 1.57 3fxyB1 LYS 171 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 3fxyB1 LYS 171 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 3fxyB1 LYS 171 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 3fxyB1 LYS 171 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 3fxyB1 LYS 171 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 3fxyB1 GLN 172 H 0.01 0.39 -0.17 -0.55 8.47 8.16 3fxyB1 GLN 172 HA 0.01 -0.03 0.46 -0.75 4.36 4.05 3fxyB1 GLN 172 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 3fxyB1 GLN 172 HB3 0.01 0.16 0.27 -0.04 2.02 2.41 3fxyB1 GLN 172 HG2 0.00 0.02 -0.16 -0.04 2.40 2.22 3fxyB1 GLN 172 HG3 0.01 -0.06 0.03 -0.04 2.39 2.32 3fxyB1 GLN 172 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.88 3fxyB1 GLN 172 HE22 0.01 0.10 0.02 -0.04 7.69 7.78 3fxyB1 ILE 173 H -0.00 0.62 -0.02 -0.55 8.25 8.30 3fxyB1 ILE 173 HA -0.01 0.09 0.51 -0.75 4.18 4.02 3fxyB1 ILE 173 HB -0.02 -0.04 0.08 -0.04 1.89 1.88 3fxyB1 ILE 173 HG12 -0.02 0.16 -0.04 -0.04 1.49 1.56 3fxyB1 ILE 173 HG13 -0.02 0.01 -0.28 -0.04 1.21 0.88 3fxyB1 ILE 173 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.85 3fxyB1 ILE 173 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 3fxyB1 ASN 174 H -0.00 0.19 -0.49 -0.55 8.53 7.69 3fxyB1 ASN 174 HA -0.00 0.07 0.34 -0.75 4.76 4.42 3fxyB1 ASN 174 HB2 -0.00 0.02 -0.09 -0.04 2.88 2.76 3fxyB1 ASN 174 HB3 -0.01 0.05 0.17 -0.04 2.79 2.96 3fxyB1 ASN 174 HD21 -0.00 -0.07 0.03 -0.04 7.03 6.94 3fxyB1 ASN 174 HD22 -0.01 -0.00 0.08 -0.04 7.74 7.77 3fxyB1 LYS 175 H -0.01 0.39 0.07 -0.55 8.42 8.32 3fxyB1 LYS 175 HA -0.02 0.12 0.65 -0.75 4.32 4.32 3fxyB1 LYS 175 HB2 -0.03 -0.07 -0.09 -0.04 1.87 1.64 3fxyB1 LYS 175 HB3 -0.03 0.07 0.06 -0.04 1.79 1.85 3fxyB1 LYS 175 HG2 -0.02 0.03 0.05 -0.04 1.46 1.47 3fxyB1 LYS 175 HG3 -0.02 0.12 -0.40 -0.04 1.46 1.11 3fxyB1 LYS 175 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.51 3fxyB1 LYS 175 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.61 3fxyB1 LYS 175 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 3fxyB1 LYS 175 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 3fxyB1 PRO 176 HA -0.00 -0.03 0.54 -0.51 4.44 4.45 3fxyB1 PRO 176 HB2 -0.01 0.09 0.02 -0.04 2.28 2.33 3fxyB1 PRO 176 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 3fxyB1 PRO 176 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 3fxyB1 PRO 176 HG3 -0.01 0.00 0.07 -0.04 2.03 2.06 3fxyB1 PRO 176 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 3fxyB1 PRO 176 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 3fxyB1 ARG 177 H 0.01 0.02 0.17 -0.55 8.46 8.11 3fxyB1 ARG 177 HA -0.02 0.01 0.43 -0.75 4.34 4.01 3fxyB1 ARG 177 HB2 0.04 -0.03 0.15 -0.04 1.90 2.01 3fxyB1 ARG 177 HB3 0.04 -0.05 0.10 -0.04 1.80 1.84 3fxyB1 ARG 177 HG2 0.09 0.37 -0.21 -0.04 1.67 1.87 3fxyB1 ARG 177 HG3 0.11 -0.06 -0.16 -0.04 1.67 1.52 3fxyB1 ARG 177 HD2 0.16 0.01 -0.03 -0.04 3.22 3.32 3fxyB1 ARG 177 HD3 0.09 -0.08 -0.01 -0.04 3.22 3.18 3fxyB1 LEU 178 H -0.20 0.04 0.17 -0.55 8.37 7.84 3fxyB1 LEU 178 HA -0.17 0.29 0.71 -0.75 4.35 4.43 3fxyB1 LEU 178 HB2 -1.39 -0.10 0.09 -0.04 1.64 0.20 3fxyB1 LEU 178 HB3 -0.80 -0.05 -0.03 -0.04 1.64 0.73 3fxyB1 LEU 178 HG -0.29 0.05 0.02 -0.04 1.64 1.38 3fxyB1 LEU 178 HD13 -0.47 -0.03 -0.02 -0.04 0.93 0.38 3fxyB1 LEU 178 HD23 -0.17 0.01 -0.17 -0.04 0.89 0.52 3fxyB1 MET 179 H -0.03 0.62 0.51 -0.55 8.47 9.02 3fxyB1 MET 179 HA 0.16 0.16 0.71 -0.75 4.52 4.80 3fxyB1 MET 179 HB2 0.08 -0.03 0.04 -0.04 2.15 2.20 3fxyB1 MET 179 HB3 0.18 -0.08 -0.09 -0.04 2.03 2.00 3fxyB1 MET 179 HG2 0.14 0.01 -0.03 -0.04 2.63 2.70 3fxyB1 MET 179 HG3 0.06 0.15 -0.04 -0.04 2.56 2.69 3fxyB1 MET 179 HE3 0.42 -0.03 -0.18 -0.04 2.10 2.27 3fxyB1 VAL 180 H 0.22 0.26 0.19 -0.55 8.24 8.36 3fxyB1 VAL 180 HA 0.27 0.19 0.93 -0.75 4.13 4.77 3fxyB1 VAL 180 HB 0.18 0.01 -0.01 -0.04 2.12 2.26 3fxyB1 VAL 180 HG13 0.13 0.01 0.13 -0.04 0.97 1.19 3fxyB1 VAL 180 HG23 0.27 -0.02 -0.05 -0.04 0.95 1.10 3fxyB1 THR 181 H 0.23 0.68 0.34 -0.55 8.28 8.98 3fxyB1 THR 181 HA 0.15 0.21 1.04 -0.75 4.39 5.04 3fxyB1 THR 181 HB 0.04 0.04 0.06 -0.04 4.32 4.42 3fxyB1 THR 181 HG23 0.31 -0.04 -0.23 -0.04 1.22 1.22 3fxyB1 ALA 182 H 0.08 0.47 0.27 -0.55 8.40 8.67 3fxyB1 ALA 182 HA 0.43 -0.00 0.78 -0.75 4.34 4.78 3fxyB1 ALA 182 HB3 0.33 0.04 -0.04 -0.04 1.41 1.71 3fxyB1 ALA 183 H 0.37 0.66 0.23 -0.55 8.40 9.12 3fxyB1 ALA 183 HA 0.26 0.28 0.91 -0.75 4.34 5.04 3fxyB1 ALA 183 HB3 0.27 -0.04 0.03 -0.04 1.41 1.63 3fxyB1 VAL 184 H -0.04 0.70 0.23 -0.55 8.24 8.59 3fxyB1 VAL 184 HA 0.16 0.22 0.94 -0.75 4.13 4.70 3fxyB1 VAL 184 HB -0.40 -0.01 -0.05 -0.04 2.12 1.62 3fxyB1 VAL 184 HG13 -0.26 0.01 -0.31 -0.04 0.97 0.37 3fxyB1 VAL 184 HG23 -1.02 0.03 -0.28 -0.04 0.95 -0.37 3fxyB1 ALA 185 H 0.43 0.16 0.05 -0.55 8.40 8.49 3fxyB1 ALA 185 HA 0.18 0.01 0.30 -0.75 4.34 4.08 3fxyB1 ALA 185 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 3fxyB1 ALA 186 H 0.01 0.09 0.16 -0.55 8.40 8.11 3fxyB1 ALA 186 HA 0.16 0.22 0.74 -0.75 4.34 4.70 3fxyB1 ALA 186 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 3fxyB1 GLY 187 H -0.06 -0.02 0.04 -0.55 8.43 7.84 3fxyB1 GLY 187 HA2 -0.04 0.15 0.50 -0.51 4.01 4.12 3fxyB1 GLY 187 HA3 -0.08 0.00 0.30 -0.51 4.01 3.72 3fxyB1 ILE 188 H -0.07 0.23 0.16 -0.55 8.25 8.02 3fxyB1 ILE 188 HA -0.36 0.13 0.18 -0.75 4.18 3.39 3fxyB1 ILE 188 HB -0.15 -0.04 0.11 -0.04 1.89 1.77 3fxyB1 ILE 188 HG12 -0.12 0.01 0.12 -0.04 1.49 1.45 3fxyB1 ILE 188 HG13 -0.62 0.01 0.03 -0.04 1.21 0.59 3fxyB1 ILE 188 HG23 -0.56 0.02 -0.07 -0.04 0.93 0.28 3fxyB1 ILE 188 HD13 -0.58 0.03 -0.05 -0.04 0.88 0.24 3fxyB1 SER 189 H -0.07 0.09 -0.12 -0.55 8.46 7.81 3fxyB1 SER 189 HA -0.07 0.12 0.47 -0.75 4.49 4.25 3fxyB1 SER 189 HB2 -0.05 0.06 -0.04 -0.04 3.95 3.87 3fxyB1 SER 189 HB3 -0.03 0.05 0.07 -0.04 3.93 3.97 3fxyB1 ASN 190 H -0.12 0.09 -0.32 -0.55 8.53 7.64 3fxyB1 ASN 190 HA -0.16 0.12 0.48 -0.75 4.76 4.45 3fxyB1 ASN 190 HB2 -0.25 0.05 0.05 -0.04 2.88 2.70 3fxyB1 ASN 190 HB3 -0.44 0.01 -0.06 -0.04 2.79 2.26 3fxyB1 ASN 190 HD21 -0.16 0.02 -0.04 -0.04 7.03 6.81 3fxyB1 ASN 190 HD22 -0.45 -0.06 -0.00 -0.04 7.74 7.19 3fxyB1 ILE 191 H -0.09 0.48 -0.18 -0.55 8.25 7.91 3fxyB1 ILE 191 HA 0.32 0.01 0.40 -0.75 4.18 4.16 3fxyB1 ILE 191 HB -0.23 0.07 0.02 -0.04 1.89 1.71 3fxyB1 ILE 191 HG12 0.26 0.04 -0.17 -0.04 1.49 1.57 3fxyB1 ILE 191 HG13 0.05 -0.04 -0.39 -0.04 1.21 0.79 3fxyB1 ILE 191 HG23 -0.48 0.00 -0.17 -0.04 0.93 0.25 3fxyB1 ILE 191 HD13 -0.12 -0.00 -0.32 -0.04 0.88 0.39 3fxyB1 GLN 192 H -0.10 0.49 -0.13 -0.55 8.47 8.18 3fxyB1 GLN 192 HA -0.04 0.09 0.40 -0.75 4.36 4.05 3fxyB1 GLN 192 HB2 -0.07 0.03 0.14 -0.04 2.15 2.21 3fxyB1 GLN 192 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.93 3fxyB1 GLN 192 HG2 0.03 0.00 0.02 -0.04 2.40 2.42 3fxyB1 GLN 192 HG3 -0.07 0.07 0.05 -0.04 2.39 2.40 3fxyB1 GLN 192 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 3fxyB1 GLN 192 HE22 0.11 0.03 -0.02 -0.04 7.69 7.77 3fxyB1 SER 193 H -0.10 0.31 -0.25 -0.55 8.46 7.87 3fxyB1 SER 193 HA -0.09 0.06 0.59 -0.75 4.49 4.30 3fxyB1 SER 193 HB2 -0.10 0.09 0.16 -0.04 3.95 4.05 3fxyB1 SER 193 HB3 -0.08 -0.10 0.10 -0.04 3.93 3.81 3fxyB1 GLY 194 H -0.21 0.16 -0.58 -0.55 8.43 7.26 3fxyB1 GLY 194 HA2 -0.51 0.19 0.36 -0.51 4.01 3.55 3fxyB1 GLY 194 HA3 -0.85 0.03 0.25 -0.51 4.01 2.93 3fxyB1 TYR 195 H -0.09 0.46 0.02 -0.55 8.29 8.13 3fxyB1 TYR 195 HA 0.07 0.15 0.97 -0.75 4.56 5.00 3fxyB1 TYR 195 HB2 -0.02 0.03 -0.02 -0.04 3.06 3.01 3fxyB1 TYR 195 HB3 0.21 -0.02 -0.15 -0.04 2.98 2.98 3fxyB1 TYR 195 HD2 0.16 0.07 -0.02 -0.04 7.15 7.32 3fxyB1 TYR 195 HE2 0.09 -0.03 -0.09 -0.04 6.85 6.79 3fxyB1 GLU 196 H 0.14 0.22 0.06 -0.55 8.60 8.48 3fxyB1 GLU 196 HA 0.04 0.18 0.75 -0.75 4.29 4.51 3fxyB1 GLU 196 HB2 0.10 -0.06 0.25 -0.04 2.09 2.34 3fxyB1 GLU 196 HB3 0.07 -0.01 0.13 -0.04 1.99 2.14 3fxyB1 GLU 196 HG2 0.06 0.06 -0.06 -0.04 2.34 2.36 3fxyB1 GLU 196 HG3 0.09 0.08 -0.15 -0.04 2.34 2.32 3fxyB1 ILE 197 H 0.01 0.38 -0.10 -0.55 8.25 7.98 3fxyB1 ILE 197 HA 0.16 -0.05 0.07 -0.75 4.18 3.61 3fxyB1 ILE 197 HB -0.09 0.29 0.07 -0.04 1.89 2.12 3fxyB1 ILE 197 HG12 -0.37 -0.09 -0.09 -0.04 1.49 0.89 3fxyB1 ILE 197 HG13 -0.17 0.11 -0.01 -0.04 1.21 1.10 3fxyB1 ILE 197 HG23 0.13 -0.01 -0.32 -0.04 0.93 0.69 3fxyB1 ILE 197 HD13 -0.68 0.00 -0.06 -0.04 0.88 0.10 3fxyB1 PRO 198 HA -0.00 0.20 0.41 -0.51 4.44 4.53 3fxyB1 PRO 198 HB2 -0.01 -0.06 0.04 -0.04 2.28 2.21 3fxyB1 PRO 198 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 3fxyB1 PRO 198 HG2 -0.03 -0.02 0.06 -0.04 2.03 2.00 3fxyB1 PRO 198 HG3 -0.04 0.19 0.10 -0.04 2.03 2.24 3fxyB1 PRO 198 HD2 -0.00 -0.06 -0.12 -0.04 3.68 3.45 3fxyB1 PRO 198 HD3 -0.04 0.23 0.20 -0.04 3.65 4.00 3fxyB1 GLN 199 H 0.02 0.13 -0.18 -0.55 8.47 7.90 3fxyB1 GLN 199 HA -0.11 0.14 0.52 -0.75 4.36 4.16 3fxyB1 GLN 199 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 3fxyB1 GLN 199 HB3 0.07 -0.00 0.11 -0.04 2.02 2.15 3fxyB1 GLN 199 HG2 0.14 -0.04 -0.02 -0.04 2.40 2.45 3fxyB1 GLN 199 HG3 0.17 0.01 -0.15 -0.04 2.39 2.38 3fxyB1 GLN 199 HE21 -0.36 0.03 0.04 -0.04 6.97 6.64 3fxyB1 GLN 199 HE22 -0.51 -0.02 0.22 -0.04 7.69 7.34 3fxyB1 LEU 200 H 0.06 0.50 0.04 -0.55 8.37 8.42 3fxyB1 LEU 200 HA 0.09 -0.00 0.40 -0.75 4.35 4.08 3fxyB1 LEU 200 HB2 0.09 -0.06 0.08 -0.04 1.64 1.70 3fxyB1 LEU 200 HB3 0.14 0.08 -0.06 -0.04 1.64 1.77 3fxyB1 LEU 200 HG 0.05 0.03 -0.21 -0.04 1.64 1.46 3fxyB1 LEU 200 HD13 -0.33 -0.02 -0.06 -0.04 0.93 0.48 3fxyB1 LEU 200 HD23 0.36 -0.01 -0.14 -0.04 0.89 1.06 3fxyB1 SER 201 H 0.05 0.51 -0.29 -0.55 8.46 8.18 3fxyB1 SER 201 HA 0.03 -0.02 0.28 -0.75 4.49 4.03 3fxyB1 SER 201 HB2 0.03 0.21 -0.01 -0.04 3.95 4.14 3fxyB1 SER 201 HB3 0.04 -0.04 0.03 -0.04 3.93 3.92 3fxyB1 GLN 202 H -0.13 0.24 -0.34 -0.55 8.47 7.69 3fxyB1 GLN 202 HA -0.11 0.07 0.52 -0.75 4.36 4.09 3fxyB1 GLN 202 HB2 -0.55 0.09 0.14 -0.04 2.15 1.79 3fxyB1 GLN 202 HB3 -0.28 -0.07 0.06 -0.04 2.02 1.69 3fxyB1 GLN 202 HG2 -0.14 0.30 0.20 -0.04 2.40 2.72 3fxyB1 GLN 202 HG3 -0.17 -0.12 0.08 -0.04 2.39 2.14 3fxyB1 GLN 202 HE21 -0.04 -0.06 0.02 -0.04 6.97 6.85 3fxyB1 GLN 202 HE22 -0.05 0.17 0.08 -0.04 7.69 7.85 3fxyB1 TYR 203 H -0.11 0.21 -0.22 -0.55 8.29 7.62 3fxyB1 TYR 203 HA -0.01 0.09 0.55 -0.75 4.56 4.44 3fxyB1 TYR 203 HB2 -0.05 0.02 0.04 -0.04 3.06 3.03 3fxyB1 TYR 203 HB3 -0.03 -0.04 -0.10 -0.04 2.98 2.76 3fxyB1 TYR 203 HD2 -0.03 0.02 -0.03 -0.04 7.15 7.07 3fxyB1 TYR 203 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.71 3fxyB1 LEU 204 H 0.06 0.33 -0.04 -0.55 8.37 8.18 3fxyB1 LEU 204 HA 0.09 0.06 0.59 -0.75 4.35 4.33 3fxyB1 LEU 204 HB2 0.02 0.05 -0.04 -0.04 1.64 1.63 3fxyB1 LEU 204 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 3fxyB1 LEU 204 HG 0.03 0.06 -0.04 -0.04 1.64 1.65 3fxyB1 LEU 204 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 3fxyB1 LEU 204 HD23 0.14 -0.06 -0.24 -0.04 0.89 0.69 3fxyB1 ASP 205 H 0.07 0.68 0.42 -0.55 8.40 9.02 3fxyB1 ASP 205 HA -0.15 0.17 0.66 -0.75 4.63 4.56 3fxyB1 ASP 205 HB2 0.11 -0.09 0.05 -0.04 2.71 2.74 3fxyB1 ASP 205 HB3 -0.11 -0.00 -0.03 -0.04 2.70 2.52 3fxyB1 TYR 206 H 0.05 0.11 0.17 -0.55 8.29 8.07 3fxyB1 TYR 206 HA -0.04 0.33 0.61 -0.75 4.56 4.70 3fxyB1 TYR 206 HB2 -0.08 -0.17 -0.10 -0.04 3.06 2.66 3fxyB1 TYR 206 HB3 -0.16 -0.00 -0.11 -0.04 2.98 2.67 3fxyB1 TYR 206 HD2 0.10 -0.03 -0.13 -0.04 7.15 7.04 3fxyB1 TYR 206 HE2 0.13 0.05 -0.06 -0.04 6.85 6.93 3fxyB1 ILE 207 H -0.00 0.88 0.19 -0.55 8.25 8.77 3fxyB1 ILE 207 HA -0.18 0.11 0.89 -0.75 4.18 4.24 3fxyB1 ILE 207 HB -0.19 0.01 0.03 -0.04 1.89 1.70 3fxyB1 ILE 207 HG12 -0.09 -0.03 -0.20 -0.04 1.49 1.13 3fxyB1 ILE 207 HG13 -0.06 -0.00 -0.50 -0.04 1.21 0.60 3fxyB1 ILE 207 HG23 -0.64 -0.03 -0.18 -0.04 0.93 0.04 3fxyB1 ILE 207 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.69 3fxyB1 HIS 208 H -0.13 0.73 0.22 -0.55 8.41 8.68 3fxyB1 HIS 208 HA 0.04 0.18 0.69 -0.75 4.63 4.79 3fxyB1 HIS 208 HB2 0.22 -0.07 0.11 -0.04 3.26 3.48 3fxyB1 HIS 208 HB3 0.27 -0.04 -0.12 -0.04 3.20 3.27 3fxyB1 HIS 208 HD2 0.10 0.07 -0.29 -0.04 6.97 6.82 3fxyB1 HIS 208 HE1 0.18 -0.02 -0.26 -0.04 7.75 7.60 3fxyB1 VAL 209 H -0.06 0.68 0.26 -0.55 8.24 8.57 3fxyB1 VAL 209 HA -0.27 0.11 0.53 -0.75 4.13 3.75 3fxyB1 VAL 209 HB -0.20 -0.04 0.13 -0.04 2.12 1.96 3fxyB1 VAL 209 HG13 -0.22 0.01 -0.23 -0.04 0.97 0.48 3fxyB1 VAL 209 HG23 -0.68 0.04 -0.11 -0.04 0.95 0.17 3fxyB1 MET 210 H -0.13 0.67 0.12 -0.55 8.47 8.58 3fxyB1 MET 210 HA -0.60 0.04 0.27 -0.75 4.52 3.48 3fxyB1 MET 210 HB2 -0.13 0.01 0.11 -0.04 2.15 2.09 3fxyB1 MET 210 HB3 -0.52 -0.05 0.04 -0.04 2.03 1.46 3fxyB1 MET 210 HG2 -0.07 -0.04 -0.18 -0.04 2.63 2.29 3fxyB1 MET 210 HG3 -0.02 0.14 -0.08 -0.04 2.56 2.56 3fxyB1 MET 210 HE3 0.20 -0.01 -0.44 -0.04 2.10 1.82 3fxyB1 THR 211 H -0.28 0.49 0.09 -0.55 8.28 8.03 3fxyB1 THR 211 HA -0.15 0.07 0.40 -0.75 4.39 3.96 3fxyB1 THR 211 HB -0.11 -0.01 0.17 -0.04 4.32 4.32 3fxyB1 THR 211 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.09 3fxyB1 TYR 212 H -0.30 0.72 0.12 -0.55 8.29 8.29 3fxyB1 TYR 212 HA 0.04 0.19 0.38 -0.75 4.56 4.42 3fxyB1 TYR 212 HB2 0.13 -0.18 0.04 -0.04 3.06 3.02 3fxyB1 TYR 212 HB3 0.03 0.15 0.00 -0.04 2.98 3.12 3fxyB1 TYR 212 HD2 0.10 0.11 -0.51 -0.04 7.15 6.80 3fxyB1 TYR 212 HE2 -0.05 -0.01 -0.23 -0.04 6.85 6.52 3fxyB1 ASP 213 H 0.44 0.07 0.13 -0.55 8.40 8.49 3fxyB1 ASP 213 HA 0.52 0.03 0.35 -0.75 4.63 4.78 3fxyB1 ASP 213 HB2 0.15 0.14 0.23 -0.04 2.71 3.19 3fxyB1 ASP 213 HB3 0.29 -0.04 0.15 -0.04 2.70 3.05 3fxyB1 LEU 214 H 0.16 0.55 0.02 -0.55 8.37 8.55 3fxyB1 LEU 214 HA 0.02 0.06 0.46 -0.75 4.35 4.13 3fxyB1 LEU 214 HB2 -0.04 0.11 -0.05 -0.04 1.64 1.62 3fxyB1 LEU 214 HB3 -0.18 -0.04 -0.09 -0.04 1.64 1.29 3fxyB1 LEU 214 HG 0.03 -0.04 -0.22 -0.04 1.64 1.37 3fxyB1 LEU 214 HD13 -0.03 -0.03 -0.31 -0.04 0.93 0.52 3fxyB1 LEU 214 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 3fxyB1 HIS 215 H 0.10 0.19 0.04 -0.55 8.41 8.19 3fxyB1 HIS 215 HA -0.09 0.15 0.53 -0.75 4.63 4.47 3fxyB1 HIS 215 HB2 -0.00 0.08 -0.40 -0.04 3.26 2.90 3fxyB1 HIS 215 HB3 -0.13 -0.05 -0.08 -0.04 3.20 2.90 3fxyB1 HIS 215 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.93 3fxyB1 HIS 215 HE1 -0.05 -0.03 0.04 -0.04 7.75 7.68 3fxyB1 GLY 216 H -0.87 0.33 0.13 -0.55 8.43 7.46 3fxyB1 GLY 216 HA2 -0.76 0.12 0.34 -0.51 4.01 3.21 3fxyB1 GLY 216 HA3 -2.38 0.06 0.34 -0.51 4.01 1.53 3fxyB1 SER 217 H -0.86 0.25 0.13 -0.55 8.46 7.42 3fxyB1 SER 217 HA -0.17 0.11 0.14 -0.75 4.49 3.82 3fxyB1 SER 217 HB2 -0.16 -0.02 -0.23 -0.04 3.95 3.50 3fxyB1 SER 217 HB3 -0.64 0.13 0.06 -0.04 3.93 3.44 3fxyB1 TRP 218 H -0.34 0.04 -0.52 -0.55 7.97 6.61 3fxyB1 TRP 218 HA -0.04 0.10 0.42 -0.75 4.62 4.35 3fxyB1 TRP 218 HB2 -0.02 0.05 0.03 -0.04 3.23 3.25 3fxyB1 TRP 218 HB3 -0.04 -0.03 0.02 -0.04 3.23 3.14 3fxyB1 TRP 218 HD1 -0.00 0.03 -0.28 -0.04 7.22 6.93 3fxyB1 TRP 218 HE1 -0.03 0.09 -0.13 -0.04 10.20 10.09 3fxyB1 TRP 218 HE3 -0.13 -0.03 -0.05 -0.04 7.59 7.34 3fxyB1 TRP 218 HZ2 -0.12 0.24 -0.50 -0.04 7.44 7.01 3fxyB1 TRP 218 HZ3 -0.33 0.01 -0.02 -0.04 7.13 6.75 3fxyB1 TRP 218 HH2 -0.42 -0.00 -0.18 -0.04 7.19 6.54 3fxyB1 GLU 219 H -0.50 0.44 -0.22 -0.55 8.60 7.77 3fxyB1 GLU 219 HA 0.09 0.14 0.60 -0.75 4.29 4.36 3fxyB1 GLU 219 HB2 -0.19 0.13 0.11 -0.04 2.09 2.10 3fxyB1 GLU 219 HB3 0.05 -0.00 0.04 -0.04 1.99 2.03 3fxyB1 GLU 219 HG2 0.14 0.02 0.00 -0.04 2.34 2.47 3fxyB1 GLU 219 HG3 -0.17 -0.08 -0.06 -0.04 2.34 1.99 3fxyB1 GLY 220 H -0.12 0.25 -0.27 -0.55 8.43 7.75 3fxyB1 GLY 220 HA2 -0.21 0.08 0.28 -0.51 4.01 3.65 3fxyB1 GLY 220 HA3 -0.34 0.13 0.53 -0.51 4.01 3.82 3fxyB1 TYR 221 H -0.09 0.14 -0.32 -0.55 8.29 7.47 3fxyB1 TYR 221 HA -0.26 0.29 0.62 -0.75 4.56 4.45 3fxyB1 TYR 221 HB2 -0.24 -0.05 -0.20 -0.04 3.06 2.52 3fxyB1 TYR 221 HB3 -0.31 -0.07 -0.25 -0.04 2.98 2.31 3fxyB1 TYR 221 HD2 -0.15 0.05 -0.34 -0.04 7.15 6.67 3fxyB1 TYR 221 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.68 3fxyB1 THR 222 H -0.58 0.59 0.06 -0.55 8.28 7.81 3fxyB1 THR 222 HA -1.95 0.02 0.37 -0.75 4.39 2.08 3fxyB1 THR 222 HB -3.45 0.01 -0.08 -0.04 4.32 0.75 3fxyB1 THR 222 HG23 -1.56 0.07 -0.13 -0.04 1.22 -0.44 3fxyB1 GLY 223 H -0.74 0.29 0.13 -0.55 8.43 7.56 3fxyB1 GLY 223 HA2 -0.37 0.05 0.44 -0.51 4.01 3.62 3fxyB1 GLY 223 HA3 -0.40 0.10 0.26 -0.51 4.01 3.46 3fxyB1 GLU 224 H -0.00 0.18 0.09 -0.55 8.60 8.32 3fxyB1 GLU 224 HA 0.26 0.06 0.55 -0.75 4.29 4.41 3fxyB1 GLU 224 HB2 0.08 0.06 0.08 -0.04 2.09 2.28 3fxyB1 GLU 224 HB3 0.06 -0.03 -0.06 -0.04 1.99 1.92 3fxyB1 GLU 224 HG2 0.08 -0.08 -0.07 -0.04 2.34 2.23 3fxyB1 GLU 224 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.27 3fxyB1 ASN 225 H 0.22 0.15 0.08 -0.55 8.53 8.44 3fxyB1 ASN 225 HA 0.28 0.09 0.58 -0.75 4.76 4.96 3fxyB1 ASN 225 HB2 0.25 0.01 0.29 -0.04 2.88 3.39 3fxyB1 ASN 225 HB3 0.09 0.05 0.16 -0.04 2.79 3.05 3fxyB1 ASN 225 HD21 -1.00 -0.08 -0.01 -0.04 7.03 5.89 3fxyB1 ASN 225 HD22 -0.34 0.24 0.15 -0.04 7.74 7.75 3fxyB1 SER 226 H 0.06 0.06 -0.22 -0.55 8.46 7.82 3fxyB1 SER 226 HA 0.02 0.19 0.72 -0.75 4.49 4.67 3fxyB1 SER 226 HB2 0.07 -0.11 -0.11 -0.04 3.95 3.76 3fxyB1 SER 226 HB3 -0.02 -0.06 0.16 -0.04 3.93 3.98 3fxyB1 PRO 227 HA -0.11 0.10 0.55 -0.51 4.44 4.47 3fxyB1 PRO 227 HB2 -0.03 0.19 0.04 -0.04 2.28 2.45 3fxyB1 PRO 227 HB3 -0.01 -0.09 0.13 -0.04 2.02 2.00 3fxyB1 PRO 227 HG2 0.02 0.12 0.15 -0.04 2.03 2.28 3fxyB1 PRO 227 HG3 0.17 0.03 0.07 -0.04 2.03 2.25 3fxyB1 PRO 227 HD2 0.03 0.15 -0.11 -0.04 3.68 3.71 3fxyB1 PRO 227 HD3 0.12 0.05 -0.30 -0.04 3.65 3.47 3fxyB1 LEU 228 H -0.24 0.59 0.36 -0.55 8.37 8.53 3fxyB1 LEU 228 HA -0.52 0.00 0.63 -0.75 4.35 3.71 3fxyB1 LEU 228 HB2 -0.48 0.05 0.17 -0.04 1.64 1.34 3fxyB1 LEU 228 HB3 -0.58 0.09 0.14 -0.04 1.64 1.25 3fxyB1 LEU 228 HG -2.14 -0.02 -0.17 -0.04 1.64 -0.73 3fxyB1 LEU 228 HD13 -1.62 -0.03 0.06 -0.04 0.93 -0.70 3fxyB1 LEU 228 HD23 -0.46 0.01 -0.05 -0.04 0.89 0.34 3fxyB1 TYR 229 H -0.14 0.18 0.15 -0.55 8.29 7.93 3fxyB1 TYR 229 HA -0.05 0.07 0.86 -0.75 4.56 4.68 3fxyB1 TYR 229 HB2 -0.03 0.27 0.09 -0.04 3.06 3.34 3fxyB1 TYR 229 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.98 3fxyB1 TYR 229 HD2 -0.01 0.08 0.01 -0.04 7.15 7.19 3fxyB1 TYR 229 HE2 0.10 0.01 -0.04 -0.04 6.85 6.88 3fxyB1 LYS 230 H 0.16 0.10 0.00 -0.55 8.42 8.13 3fxyB1 LYS 230 HA 0.05 0.18 0.21 -0.75 4.32 4.01 3fxyB1 LYS 230 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 3fxyB1 LYS 230 HB3 0.07 0.12 0.03 -0.04 1.79 1.97 3fxyB1 LYS 230 HG2 0.09 -0.03 0.05 -0.04 1.46 1.53 3fxyB1 LYS 230 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 3fxyB1 LYS 230 HD2 0.03 -0.01 0.08 -0.04 1.69 1.74 3fxyB1 LYS 230 HD3 0.10 0.03 0.02 -0.04 1.68 1.79 3fxyB1 LYS 230 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 3fxyB1 LYS 230 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 3fxyB1 SER 237 HA -1.07 -0.01 0.20 -0.75 4.49 2.85 3fxyB1 SER 237 HB2 -0.09 -0.02 0.05 -0.04 3.95 3.85 3fxyB1 SER 237 HB3 -0.11 0.03 0.06 -0.04 3.93 3.87 3fxyB1 ASN 238 H -0.25 0.26 0.15 -0.55 8.53 8.15 3fxyB1 ASN 238 HA -0.10 0.14 0.66 -0.75 4.76 4.70 3fxyB1 ASN 238 HB2 -0.12 0.01 0.06 -0.04 2.88 2.78 3fxyB1 ASN 238 HB3 -0.07 0.01 0.04 -0.04 2.79 2.73 3fxyB1 ASN 238 HD21 -0.07 0.02 0.00 -0.04 7.03 6.94 3fxyB1 ASN 238 HD22 -0.09 -0.00 -0.00 -0.04 7.74 7.60 3fxyB1 ALA 239 H -0.38 0.18 0.19 -0.55 8.40 7.84 3fxyB1 ALA 239 HA -0.10 0.09 -2.30 -0.75 4.34 1.27 3fxyB1 ALA 239 HB3 -0.17 0.02 0.20 -0.04 1.41 1.42 3fxyB1 TYR 240 H -0.42 0.23 -0.64 -0.55 8.29 6.91 3fxyB1 TYR 240 HA -0.80 0.11 0.52 -0.75 4.56 3.65 3fxyB1 TYR 240 HB2 -0.20 0.12 0.01 -0.04 3.06 2.95 3fxyB1 TYR 240 HB3 -0.23 -0.02 0.07 -0.04 2.98 2.75 3fxyB1 TYR 240 HD2 -0.80 -0.01 -0.14 -0.04 7.15 6.16 3fxyB1 TYR 240 HE2 -0.14 0.00 -0.04 -0.04 6.85 6.64 3fxyB1 LEU 241 H -0.05 0.29 -0.38 -0.55 8.37 7.68 3fxyB1 LEU 241 HA -0.02 0.10 0.32 -0.75 4.35 3.99 3fxyB1 LEU 241 HB2 -0.05 0.07 0.21 -0.04 1.64 1.82 3fxyB1 LEU 241 HB3 -0.32 0.05 0.12 -0.04 1.64 1.45 3fxyB1 LEU 241 HG -0.05 -0.00 0.08 -0.04 1.64 1.63 3fxyB1 LEU 241 HD13 -0.04 0.01 0.09 -0.04 0.93 0.95 3fxyB1 LEU 241 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.81 3fxyB1 ASN 242 H 0.06 0.63 0.03 -0.55 8.53 8.71 3fxyB1 ASN 242 HA -0.03 0.21 0.40 -0.75 4.76 4.58 3fxyB1 ASN 242 HB2 -0.05 0.06 -0.55 -0.04 2.88 2.29 3fxyB1 ASN 242 HB3 0.02 0.12 -0.49 -0.04 2.79 2.40 3fxyB1 ASN 242 HD21 0.09 0.39 -0.19 -0.04 7.03 7.28 3fxyB1 ASN 242 HD22 0.04 -0.00 -0.66 -0.04 7.74 7.08 3fxyB1 VAL 243 H -0.18 0.75 0.23 -0.55 8.24 8.49 3fxyB1 VAL 243 HA -0.10 -0.01 0.42 -0.75 4.13 3.69 3fxyB1 VAL 243 HB -0.54 0.03 0.25 -0.04 2.12 1.82 3fxyB1 VAL 243 HG13 -0.36 -0.01 -0.02 -0.04 0.97 0.53 3fxyB1 VAL 243 HG23 -0.26 0.06 -0.01 -0.04 0.95 0.70 3fxyB1 ASP 244 H -0.25 0.57 0.04 -0.55 8.40 8.21 3fxyB1 ASP 244 HA 0.18 0.06 0.34 -0.75 4.63 4.46 3fxyB1 ASP 244 HB2 -0.20 0.10 0.15 -0.04 2.71 2.72 3fxyB1 ASP 244 HB3 0.15 -0.10 0.15 -0.04 2.70 2.87 3fxyB1 TYR 245 H 0.24 0.13 -0.20 -0.55 8.29 7.90 3fxyB1 TYR 245 HA 0.18 0.05 0.43 -0.75 4.56 4.47 3fxyB1 TYR 245 HB2 0.15 0.01 0.08 -0.04 3.06 3.25 3fxyB1 TYR 245 HB3 0.11 0.17 0.11 -0.04 2.98 3.33 3fxyB1 TYR 245 HD2 0.09 0.06 -0.12 -0.04 7.15 7.14 3fxyB1 TYR 245 HE2 -0.23 -0.02 -0.05 -0.04 6.85 6.51 3fxyB1 VAL 246 H 0.21 0.44 -0.11 -0.55 8.24 8.22 3fxyB1 VAL 246 HA 0.19 0.02 0.43 -0.75 4.13 4.01 3fxyB1 VAL 246 HB 0.10 0.05 0.16 -0.04 2.12 2.39 3fxyB1 VAL 246 HG13 0.21 -0.03 -0.10 -0.04 0.97 1.01 3fxyB1 VAL 246 HG23 0.12 0.04 0.11 -0.04 0.95 1.19 3fxyB1 MET 247 H 0.17 0.66 0.03 -0.55 8.47 8.78 3fxyB1 MET 247 HA 0.08 0.01 0.44 -0.75 4.52 4.30 3fxyB1 MET 247 HB2 0.45 0.09 0.12 -0.04 2.15 2.77 3fxyB1 MET 247 HB3 -0.38 0.01 0.00 -0.04 2.03 1.62 3fxyB1 MET 247 HG2 0.06 0.13 0.13 -0.04 2.63 2.90 3fxyB1 MET 247 HG3 0.06 -0.00 0.02 -0.04 2.56 2.60 3fxyB1 MET 247 HE3 -0.53 0.02 -0.13 -0.04 2.10 1.41 3fxyB1 ASN 248 H 0.25 0.48 -0.17 -0.55 8.53 8.53 3fxyB1 ASN 248 HA 0.24 0.07 0.61 -0.75 4.76 4.94 3fxyB1 ASN 248 HB2 0.14 0.17 0.18 -0.04 2.88 3.33 3fxyB1 ASN 248 HB3 0.07 -0.06 0.02 -0.04 2.79 2.78 3fxyB1 ASN 248 HD21 0.42 -0.04 0.02 -0.04 7.03 7.39 3fxyB1 ASN 248 HD22 0.42 0.25 0.08 -0.04 7.74 8.46 3fxyB1 TYR 249 H 0.04 0.57 -0.13 -0.55 8.29 8.21 3fxyB1 TYR 249 HA -0.22 -0.01 0.46 -0.75 4.56 4.04 3fxyB1 TYR 249 HB2 -0.54 0.08 0.14 -0.04 3.06 2.70 3fxyB1 TYR 249 HB3 -0.16 0.12 0.14 -0.04 2.98 3.04 3fxyB1 TYR 249 HD2 -0.45 0.03 -0.18 -0.04 7.15 6.51 3fxyB1 TYR 249 HE2 -0.27 -0.01 -0.07 -0.04 6.85 6.45 3fxyB1 TRP 250 H 0.35 0.48 -0.18 -0.55 7.97 8.07 3fxyB1 TRP 250 HA 0.03 0.01 0.41 -0.75 4.62 4.31 3fxyB1 TRP 250 HB2 0.01 0.13 0.14 -0.04 3.23 3.46 3fxyB1 TRP 250 HB3 -0.00 -0.00 -0.09 -0.04 3.23 3.10 3fxyB1 TRP 250 HD1 0.02 0.21 -0.03 -0.04 7.22 7.38 3fxyB1 TRP 250 HE1 -0.04 0.26 -0.04 -0.04 10.20 10.33 3fxyB1 TRP 250 HE3 -0.03 0.01 -0.09 -0.04 7.59 7.43 3fxyB1 TRP 250 HZ2 -0.41 -0.06 -0.11 -0.04 7.44 6.82 3fxyB1 TRP 250 HZ3 -0.12 -0.01 -0.13 -0.04 7.13 6.83 3fxyB1 TRP 250 HH2 -1.03 -0.04 -0.12 -0.04 7.19 5.95 3fxyB1 LYS 251 H 0.25 0.45 -0.12 -0.55 8.42 8.44 3fxyB1 LYS 251 HA 0.16 0.36 0.49 -0.75 4.32 4.58 3fxyB1 LYS 251 HB2 0.35 0.05 0.13 -0.04 1.87 2.36 3fxyB1 LYS 251 HB3 0.17 0.02 0.17 -0.04 1.79 2.11 3fxyB1 LYS 251 HG2 0.06 -0.04 -0.15 -0.04 1.46 1.29 3fxyB1 LYS 251 HG3 0.13 -0.00 0.07 -0.04 1.46 1.61 3fxyB1 LYS 251 HD2 0.07 0.06 0.02 -0.04 1.69 1.80 3fxyB1 LYS 251 HD3 0.07 -0.03 0.00 -0.04 1.68 1.68 3fxyB1 LYS 251 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3fxyB1 LYS 251 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.90 3fxyB1 ASP 252 H -0.02 0.67 -0.12 -0.55 8.40 8.38 3fxyB1 ASP 252 HA -0.05 0.02 0.33 -0.75 4.63 4.18 3fxyB1 ASP 252 HB2 -0.20 0.07 0.12 -0.04 2.71 2.66 3fxyB1 ASP 252 HB3 -0.14 -0.09 0.05 -0.04 2.70 2.47 3fxyB1 ASN 253 H -0.17 0.29 -0.61 -0.55 8.53 7.50 3fxyB1 ASN 253 HA -0.19 0.14 0.78 -0.75 4.76 4.73 3fxyB1 ASN 253 HB2 -0.49 0.22 0.12 -0.04 2.88 2.69 3fxyB1 ASN 253 HB3 -0.31 -0.12 0.16 -0.04 2.79 2.48 3fxyB1 ASN 253 HD21 -1.10 -0.12 -0.03 -0.04 7.03 5.73 3fxyB1 ASN 253 HD22 -1.09 0.59 0.11 -0.04 7.74 7.31 3fxyB1 GLY 254 H -0.03 0.39 -0.29 -0.55 8.43 7.95 3fxyB1 GLY 254 HA2 -0.02 -0.02 0.16 -0.51 4.01 3.63 3fxyB1 GLY 254 HA3 -0.01 0.04 0.70 -0.51 4.01 4.23 3fxyB1 ALA 255 H 0.11 0.44 0.05 -0.55 8.40 8.45 3fxyB1 ALA 255 HA 0.10 0.14 0.54 -0.75 4.34 4.37 3fxyB1 ALA 255 HB3 0.29 -0.02 -0.17 -0.04 1.41 1.47 3fxyB1 PRO 256 HA 0.04 0.07 0.57 -0.51 4.44 4.61 3fxyB1 PRO 256 HB2 0.02 -0.10 -0.00 -0.04 2.28 2.15 3fxyB1 PRO 256 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 3fxyB1 PRO 256 HG2 -0.00 0.08 0.05 -0.04 2.03 2.12 3fxyB1 PRO 256 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 3fxyB1 PRO 256 HD2 0.04 0.05 0.18 -0.04 3.68 3.90 3fxyB1 PRO 256 HD3 0.02 0.36 0.24 -0.04 3.65 4.22 3fxyB1 ALA 257 H 0.06 0.15 0.21 -0.55 8.40 8.27 3fxyB1 ALA 257 HA 0.29 0.05 0.39 -0.75 4.34 4.31 3fxyB1 ALA 257 HB3 -0.02 0.05 0.10 -0.04 1.41 1.49 3fxyB1 GLU 258 H 0.05 0.03 -0.07 -0.55 8.60 8.06 3fxyB1 GLU 258 HA 0.10 0.18 0.36 -0.75 4.29 4.18 3fxyB1 GLU 258 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 3fxyB1 GLU 258 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 3fxyB1 GLU 258 HG2 0.00 -0.04 -0.00 -0.04 2.34 2.26 3fxyB1 GLU 258 HG3 0.04 0.04 -0.09 -0.04 2.34 2.29 3fxyB1 LYS 259 H 0.07 0.16 -0.46 -0.55 8.42 7.64 3fxyB1 LYS 259 HA 0.06 0.21 0.70 -0.75 4.32 4.54 3fxyB1 LYS 259 HB2 0.01 0.07 -0.00 -0.04 1.87 1.91 3fxyB1 LYS 259 HB3 -0.03 -0.13 -0.11 -0.04 1.79 1.48 3fxyB1 LYS 259 HG2 -0.21 0.24 -0.01 -0.04 1.46 1.44 3fxyB1 LYS 259 HG3 -0.06 -0.15 -0.09 -0.04 1.46 1.12 3fxyB1 LYS 259 HD2 -0.04 -0.09 -0.01 -0.04 1.69 1.52 3fxyB1 LYS 259 HD3 -0.07 0.06 -0.11 -0.04 1.68 1.52 3fxyB1 LYS 259 HE2 -0.13 -0.03 0.06 -0.04 2.99 2.86 3fxyB1 LYS 259 HE3 -0.07 -0.18 0.02 -0.04 2.99 2.72 3fxyB1 LEU 260 H 0.14 0.29 -0.18 -0.55 8.37 8.07 3fxyB1 LEU 260 HA -0.04 0.06 0.68 -0.75 4.35 4.30 3fxyB1 LEU 260 HB2 0.22 0.13 0.21 -0.04 1.64 2.16 3fxyB1 LEU 260 HB3 -0.16 -0.07 -0.03 -0.04 1.64 1.34 3fxyB1 LEU 260 HG 0.08 0.13 -0.18 -0.04 1.64 1.63 3fxyB1 LEU 260 HD13 0.21 -0.01 -0.16 -0.04 0.93 0.93 3fxyB1 LEU 260 HD23 -0.14 -0.03 -0.08 -0.04 0.89 0.60 3fxyB1 ILE 261 H -0.04 0.58 0.35 -0.55 8.25 8.59 3fxyB1 ILE 261 HA 0.11 0.22 0.74 -0.75 4.18 4.49 3fxyB1 ILE 261 HB 0.22 -0.10 -0.05 -0.04 1.89 1.92 3fxyB1 ILE 261 HG12 0.16 0.15 -0.41 -0.04 1.49 1.35 3fxyB1 ILE 261 HG13 0.13 -0.12 -0.30 -0.04 1.21 0.89 3fxyB1 ILE 261 HG23 0.16 -0.03 -0.57 -0.04 0.93 0.45 3fxyB1 ILE 261 HD13 0.08 0.03 -0.41 -0.04 0.88 0.54 3fxyB1 VAL 262 H 0.13 0.65 0.32 -0.55 8.24 8.79 3fxyB1 VAL 262 HA -0.00 0.03 0.59 -0.75 4.13 3.99 3fxyB1 VAL 262 HB 0.40 0.02 0.16 -0.04 2.12 2.67 3fxyB1 VAL 262 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.87 3fxyB1 VAL 262 HG23 0.11 0.02 0.05 -0.04 0.95 1.09 3fxyB1 GLY 263 H 0.01 0.13 0.31 -0.55 8.43 8.33 3fxyB1 GLY 263 HA2 0.33 0.06 0.61 -0.51 4.01 4.50 3fxyB1 GLY 263 HA3 0.13 -0.05 0.37 -0.51 4.01 3.94 3fxyB1 PHE 264 H 0.47 0.67 0.36 -0.55 8.34 9.28 3fxyB1 PHE 264 HA -0.02 0.23 0.85 -0.75 4.62 4.92 3fxyB1 PHE 264 HB2 -0.08 0.10 0.12 -0.04 3.15 3.25 3fxyB1 PHE 264 HB3 -0.56 -0.09 -0.09 -0.04 3.06 2.27 3fxyB1 PHE 264 HD2 -1.18 0.04 -0.15 -0.04 7.28 5.95 3fxyB1 PHE 264 HE2 -0.19 0.04 -0.03 -0.04 7.38 7.17 3fxyB1 PHE 264 HZ -0.05 0.04 -0.36 -0.04 7.32 6.90 3fxyB1 PRO 265 HA 0.16 0.27 0.92 -0.51 4.44 5.28 3fxyB1 PRO 265 HB2 -0.80 0.04 0.10 -0.04 2.28 1.58 3fxyB1 PRO 265 HB3 -0.37 -0.01 0.05 -0.04 2.02 1.65 3fxyB1 PRO 265 HG2 -0.01 -0.01 0.17 -0.04 2.03 2.14 3fxyB1 PRO 265 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 3fxyB1 PRO 265 HD2 0.13 0.07 0.25 -0.04 3.68 4.09 3fxyB1 PRO 265 HD3 0.10 0.40 0.20 -0.04 3.65 4.31 3fxyB1 THR 266 H 0.28 0.46 0.10 -0.55 8.28 8.58 3fxyB1 THR 266 HA 0.04 0.21 0.77 -0.75 4.39 4.65 3fxyB1 THR 266 HB 0.09 -0.11 0.05 -0.04 4.32 4.30 3fxyB1 THR 266 HG23 0.16 0.01 -0.19 -0.04 1.22 1.16 3fxyB1 TYR 267 H -0.12 0.38 -0.43 -0.55 8.29 7.57 3fxyB1 TYR 267 HA 0.10 0.05 0.74 -0.75 4.56 4.69 3fxyB1 TYR 267 HB2 0.04 0.08 -0.00 -0.04 3.06 3.14 3fxyB1 TYR 267 HB3 0.05 -0.08 -0.14 -0.04 2.98 2.76 3fxyB1 TYR 267 HD2 -0.01 0.08 -0.14 -0.04 7.15 7.04 3fxyB1 TYR 267 HE2 -0.19 0.04 -0.07 -0.04 6.85 6.58 3fxyB1 GLY 268 H 0.24 0.56 0.32 -0.55 8.43 9.01 3fxyB1 GLY 268 HA2 0.04 0.14 0.98 -0.51 4.01 4.65 3fxyB1 GLY 268 HA3 0.21 0.07 0.43 -0.51 4.01 4.21 3fxyB1 HIS 269 H 0.30 0.30 0.41 -0.55 8.41 8.88 3fxyB1 HIS 269 HA 0.03 0.35 1.21 -0.75 4.63 5.47 3fxyB1 HIS 269 HB2 0.14 -0.01 0.27 -0.04 3.26 3.62 3fxyB1 HIS 269 HB3 -0.29 -0.03 0.18 -0.04 3.20 3.01 3fxyB1 HIS 269 HD2 0.24 -0.10 0.15 -0.04 6.97 7.21 3fxyB1 HIS 269 HE1 0.31 -0.01 -0.00 -0.04 7.75 8.00 3fxyB1 ASN 270 H -0.21 0.40 0.06 -0.55 8.53 8.23 3fxyB1 ASN 270 HA 0.21 0.36 1.24 -0.75 4.76 5.81 3fxyB1 ASN 270 HB2 -0.64 0.09 0.13 -0.04 2.88 2.42 3fxyB1 ASN 270 HB3 -0.78 -0.06 -0.13 -0.04 2.79 1.78 3fxyB1 ASN 270 HD21 -1.33 0.52 -0.24 -0.04 7.03 5.93 3fxyB1 ASN 270 HD22 -3.55 -0.03 -0.18 -0.04 7.74 3.94 3fxyB1 PHE 271 H 0.21 0.58 0.44 -0.55 8.34 9.02 3fxyB1 PHE 271 HA -0.06 0.11 0.96 -0.75 4.62 4.87 3fxyB1 PHE 271 HB2 0.10 -0.01 -0.12 -0.04 3.15 3.08 3fxyB1 PHE 271 HB3 -0.09 0.07 -0.15 -0.04 3.06 2.86 3fxyB1 PHE 271 HD2 0.09 0.10 -0.26 -0.04 7.28 7.16 3fxyB1 PHE 271 HE2 0.01 0.17 -0.30 -0.04 7.38 7.21 3fxyB1 PHE 271 HZ -0.16 0.07 -0.18 -0.04 7.32 7.01 3fxyB1 ILE 272 H 0.05 0.57 0.13 -0.55 8.25 8.45 3fxyB1 ILE 272 HA 0.08 0.37 1.08 -0.75 4.18 4.95 3fxyB1 ILE 272 HB 0.01 -0.14 0.03 -0.04 1.89 1.76 3fxyB1 ILE 272 HG12 -0.01 0.10 -0.32 -0.04 1.49 1.22 3fxyB1 ILE 272 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.07 3fxyB1 ILE 272 HG23 0.03 0.03 -0.14 -0.04 0.93 0.81 3fxyB1 ILE 272 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 3fxyB1 LEU 273 H 0.10 0.60 0.04 -0.55 8.37 8.57 3fxyB1 LEU 273 HA -0.04 0.12 0.57 -0.75 4.35 4.25 3fxyB1 LEU 273 HB2 0.07 -0.10 -0.11 -0.04 1.64 1.45 3fxyB1 LEU 273 HB3 -0.00 0.14 -0.17 -0.04 1.64 1.56 3fxyB1 LEU 273 HG 0.19 -0.10 -0.36 -0.04 1.64 1.33 3fxyB1 LEU 273 HD13 0.22 0.05 -0.17 -0.04 0.93 0.98 3fxyB1 LEU 273 HD23 -0.18 0.04 -0.15 -0.04 0.89 0.57 3fxyB1 SER 274 H -0.06 0.58 0.23 -0.55 8.46 8.66 3fxyB1 SER 274 HA -0.02 0.03 0.40 -0.75 4.49 4.15 3fxyB1 SER 274 HB2 -0.06 0.02 -0.04 -0.04 3.95 3.83 3fxyB1 SER 274 HB3 -0.04 -0.03 -0.05 -0.04 3.93 3.77 3fxyB1 ASN 275 H -0.03 0.24 -0.15 -0.55 8.53 8.05 3fxyB1 ASN 275 HA 0.01 0.21 0.65 -0.75 4.76 4.87 3fxyB1 ASN 275 HB2 -0.01 0.07 -0.09 -0.04 2.88 2.81 3fxyB1 ASN 275 HB3 -0.02 -0.06 0.10 -0.04 2.79 2.77 3fxyB1 ASN 275 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 3fxyB1 ASN 275 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 3fxyB1 PRO 276 HA 0.08 0.18 0.25 -0.51 4.44 4.43 3fxyB1 PRO 276 HB2 0.08 0.01 -0.12 -0.04 2.28 2.22 3fxyB1 PRO 276 HB3 0.09 -0.02 -0.29 -0.04 2.02 1.75 3fxyB1 PRO 276 HG2 0.04 -0.01 -0.00 -0.04 2.03 2.02 3fxyB1 PRO 276 HG3 0.05 0.03 -0.01 -0.04 2.03 2.06 3fxyB1 PRO 276 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 3fxyB1 PRO 276 HD3 0.04 0.22 0.01 -0.04 3.65 3.87 3fxyB1 SER 277 H 0.02 0.03 -0.37 -0.55 8.46 7.59 3fxyB1 SER 277 HA 0.03 0.10 0.47 -0.75 4.49 4.34 3fxyB1 SER 277 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 3fxyB1 SER 277 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 3fxyB1 ASN 278 H -0.02 0.24 -0.24 -0.55 8.53 7.96 3fxyB1 ASN 278 HA -0.06 0.02 0.69 -0.75 4.76 4.66 3fxyB1 ASN 278 HB2 -0.05 -0.04 0.08 -0.04 2.88 2.82 3fxyB1 ASN 278 HB3 -0.08 0.06 0.18 -0.04 2.79 2.90 3fxyB1 ASN 278 HD21 -0.08 0.05 -0.03 -0.04 7.03 6.93 3fxyB1 ASN 278 HD22 -0.06 0.00 0.04 -0.04 7.74 7.68 3fxyB1 THR 279 H -0.10 0.13 0.17 -0.55 8.28 7.93 3fxyB1 THR 279 HA -0.03 0.22 0.59 -0.75 4.39 4.42 3fxyB1 THR 279 HB -1.31 -0.06 0.02 -0.04 4.32 2.94 3fxyB1 THR 279 HG23 -0.09 0.03 -0.24 -0.04 1.22 0.88 3fxyB1 GLY 280 H -0.12 -0.01 -0.10 -0.55 8.43 7.64 3fxyB1 GLY 280 HA2 -0.03 0.10 0.40 -0.51 4.01 3.98 3fxyB1 GLY 280 HA3 -0.10 0.05 0.27 -0.51 4.01 3.72 3fxyB1 ILE 281 H -0.22 0.09 0.07 -0.55 8.25 7.65 3fxyB1 ILE 281 HA -0.50 0.06 0.50 -0.75 4.18 3.49 3fxyB1 ILE 281 HB -0.18 -0.01 0.09 -0.04 1.89 1.74 3fxyB1 ILE 281 HG12 -0.32 -0.03 -0.04 -0.04 1.49 1.06 3fxyB1 ILE 281 HG13 -0.14 -0.01 -0.01 -0.04 1.21 1.01 3fxyB1 ILE 281 HG23 -0.25 0.01 -0.11 -0.04 0.93 0.54 3fxyB1 ILE 281 HD13 -0.08 0.00 -0.12 -0.04 0.88 0.64 3fxyB1 GLY 282 H -0.52 0.53 0.13 -0.55 8.43 8.02 3fxyB1 GLY 282 HA2 -0.30 0.07 0.24 -0.51 4.01 3.51 3fxyB1 GLY 282 HA3 -0.29 0.06 0.41 -0.51 4.01 3.69 3fxyB1 ALA 283 H -0.49 0.15 -0.34 -0.55 8.40 7.18 3fxyB1 ALA 283 HA -0.15 0.12 0.53 -0.75 4.34 4.08 3fxyB1 ALA 283 HB3 -0.36 -0.01 -0.15 -0.04 1.41 0.85 3fxyB1 PRO 284 HA -0.33 0.27 0.59 -0.51 4.44 4.47 3fxyB1 PRO 284 HB2 -0.10 -0.10 0.06 -0.04 2.28 2.10 3fxyB1 PRO 284 HB3 -0.14 0.09 0.13 -0.04 2.02 2.06 3fxyB1 PRO 284 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 3fxyB1 PRO 284 HG3 0.09 0.09 0.12 -0.04 2.03 2.29 3fxyB1 PRO 284 HD2 -0.08 0.03 0.22 -0.04 3.68 3.82 3fxyB1 PRO 284 HD3 -0.03 0.18 0.28 -0.04 3.65 4.03 3fxyB1 THR 285 H -0.33 0.74 0.27 -0.55 8.28 8.42 3fxyB1 THR 285 HA -0.09 0.08 1.03 -0.75 4.39 4.65 3fxyB1 THR 285 HB 0.04 -0.00 0.04 -0.04 4.32 4.36 3fxyB1 THR 285 HG23 -0.19 0.03 -0.42 -0.04 1.22 0.59 3fxyB1 SER 286 H -0.03 0.55 0.22 -0.55 8.46 8.66 3fxyB1 SER 286 HA -0.06 0.20 0.81 -0.75 4.49 4.68 3fxyB1 SER 286 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 3fxyB1 SER 286 HB3 -0.04 -0.01 -0.03 -0.04 3.93 3.81 3fxyB1 GLY 287 H -0.02 0.15 0.06 -0.55 8.43 8.08 3fxyB1 GLY 287 HA2 -0.03 0.06 0.26 -0.51 4.01 3.80 3fxyB1 GLY 287 HA3 -0.02 0.17 0.63 -0.51 4.01 4.28 3fxyB1 ALA 288 H -0.04 0.13 0.13 -0.55 8.40 8.07 3fxyB1 ALA 288 HA -0.19 0.08 0.56 -0.75 4.34 4.02 3fxyB1 ALA 288 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.37 3fxyB1 GLY 289 H -0.23 0.40 -0.14 -0.55 8.43 7.91 3fxyB1 GLY 289 HA2 -0.11 0.16 0.28 -0.51 4.01 3.84 3fxyB1 GLY 289 HA3 -0.30 -0.01 0.03 -0.51 4.01 3.22 3fxyB1 PRO 290 HA -0.02 0.05 0.37 -0.51 4.44 4.33 3fxyB1 PRO 290 HB2 0.14 0.16 -0.08 -0.04 2.28 2.46 3fxyB1 PRO 290 HB3 0.06 0.03 0.05 -0.04 2.02 2.12 3fxyB1 PRO 290 HG2 0.25 0.01 -0.04 -0.04 2.03 2.21 3fxyB1 PRO 290 HG3 0.14 0.06 0.01 -0.04 2.03 2.20 3fxyB1 PRO 290 HD2 -0.33 0.05 0.09 -0.04 3.68 3.45 3fxyB1 PRO 290 HD3 -0.05 0.17 0.11 -0.04 3.65 3.84 3fxyB1 ALA 291 H 0.04 0.10 0.09 -0.55 8.40 8.08 3fxyB1 ALA 291 HA 0.07 0.25 0.36 -0.75 4.34 4.26 3fxyB1 ALA 291 HB3 0.07 -0.04 -0.21 -0.04 1.41 1.19 3fxyB1 GLY 292 H 0.35 0.15 0.21 -0.55 8.43 8.59 3fxyB1 GLY 292 HA2 0.23 0.23 0.56 -0.51 4.01 4.52 3fxyB1 GLY 292 HA3 0.19 -0.12 0.41 -0.51 4.01 3.98 3fxyB1 PRO 293 HA -0.05 0.18 0.44 -0.51 4.44 4.50 3fxyB1 PRO 293 HB2 -0.44 0.05 0.03 -0.04 2.28 1.88 3fxyB1 PRO 293 HB3 -0.13 0.07 0.10 -0.04 2.02 2.02 3fxyB1 PRO 293 HG2 -0.40 -0.00 0.04 -0.04 2.03 1.63 3fxyB1 PRO 293 HG3 -0.11 0.10 0.07 -0.04 2.03 2.04 3fxyB1 PRO 293 HD2 -0.02 -0.01 0.23 -0.04 3.68 3.84 3fxyB1 PRO 293 HD3 -0.02 0.23 0.20 -0.04 3.65 4.01 3fxyB1 TYR 294 H 0.11 -0.12 -0.31 -0.55 8.29 7.42 3fxyB1 TYR 294 HA 0.14 0.31 0.84 -0.75 4.56 5.09 3fxyB1 TYR 294 HB2 0.18 -0.16 0.10 -0.04 3.06 3.14 3fxyB1 TYR 294 HB3 0.28 0.09 -0.00 -0.04 2.98 3.31 3fxyB1 TYR 294 HD2 0.14 0.05 0.01 -0.04 7.15 7.30 3fxyB1 TYR 294 HE2 0.23 -0.01 -0.03 -0.04 6.85 7.00 3fxyB1 ALA 295 H 0.18 -0.09 0.07 -0.55 8.40 8.02 3fxyB1 ALA 295 HA 0.19 0.22 0.51 -0.75 4.34 4.51 3fxyB1 ALA 295 HB3 0.09 -0.02 0.08 -0.04 1.41 1.53 3fxyB1 LYS 296 H 0.13 0.06 -0.23 -0.55 8.42 7.83 3fxyB1 LYS 296 HA 0.09 0.16 0.18 -0.75 4.32 3.99 3fxyB1 LYS 296 HB2 0.12 0.15 -0.14 -0.04 1.87 1.95 3fxyB1 LYS 296 HB3 0.08 -0.04 0.10 -0.04 1.79 1.88 3fxyB1 LYS 296 HG2 0.07 0.03 -0.16 -0.04 1.46 1.36 3fxyB1 LYS 296 HG3 0.12 0.03 -0.61 -0.04 1.46 0.96 3fxyB1 LYS 296 HD2 0.11 0.06 -0.03 -0.04 1.69 1.79 3fxyB1 LYS 296 HD3 0.13 0.00 -0.13 -0.04 1.68 1.64 3fxyB1 LYS 296 HE2 0.07 -0.05 -0.02 -0.04 2.99 2.95 3fxyB1 LYS 296 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 3fxyB1 GLU 297 H 0.10 -0.01 -0.16 -0.55 8.60 7.98 3fxyB1 GLU 297 HA 0.04 0.21 0.97 -0.75 4.29 4.75 3fxyB1 GLU 297 HB2 0.05 -0.11 0.01 -0.04 2.09 2.00 3fxyB1 GLU 297 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 3fxyB1 GLU 297 HG2 0.06 0.07 -0.13 -0.04 2.34 2.29 3fxyB1 GLU 297 HG3 0.11 0.26 -0.37 -0.04 2.34 2.30 3fxyB1 SER 298 H 0.02 0.19 0.09 -0.55 8.46 8.22 3fxyB1 SER 298 HA -0.03 0.03 0.40 -0.75 4.49 4.14 3fxyB1 SER 298 HB2 0.00 0.00 0.10 -0.04 3.95 4.02 3fxyB1 SER 298 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 3fxyB1 GLY 299 H -0.15 0.52 -0.02 -0.55 8.43 8.24 3fxyB1 GLY 299 HA2 -0.20 -0.04 0.42 -0.51 4.01 3.68 3fxyB1 GLY 299 HA3 -0.04 0.05 0.50 -0.51 4.01 4.00 3fxyB1 ILE 300 H -0.12 0.47 -0.31 -0.55 8.25 7.74 3fxyB1 ILE 300 HA -0.09 0.29 1.08 -0.75 4.18 4.70 3fxyB1 ILE 300 HB -0.01 0.01 -0.04 -0.04 1.89 1.81 3fxyB1 ILE 300 HG12 -0.03 0.05 -0.47 -0.04 1.49 1.01 3fxyB1 ILE 300 HG13 -0.07 -0.04 -0.14 -0.04 1.21 0.92 3fxyB1 ILE 300 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.64 3fxyB1 ILE 300 HD13 -0.30 0.02 -0.06 -0.04 0.88 0.49 3fxyB1 TRP 301 H 0.13 0.55 0.23 -0.55 7.97 8.33 3fxyB1 TRP 301 HA -0.08 0.06 0.79 -0.75 4.62 4.64 3fxyB1 TRP 301 HB2 -0.10 -0.00 -0.01 -0.04 3.23 3.08 3fxyB1 TRP 301 HB3 -0.14 0.02 -0.10 -0.04 3.23 2.96 3fxyB1 TRP 301 HD1 -0.06 -0.11 0.26 -0.04 7.22 7.26 3fxyB1 TRP 301 HE1 -0.06 0.08 -0.34 -0.04 10.20 9.84 3fxyB1 TRP 301 HE3 -0.31 -0.05 -0.17 -0.04 7.59 7.02 3fxyB1 TRP 301 HZ2 -0.13 0.03 -0.11 -0.04 7.44 7.18 3fxyB1 TRP 301 HZ3 -1.86 0.02 -0.18 -0.04 7.13 5.07 3fxyB1 TRP 301 HH2 -0.87 0.03 -0.11 -0.04 7.19 6.20 3fxyB1 ALA 302 H -0.02 0.06 0.15 -0.55 8.40 8.04 3fxyB1 ALA 302 HA 0.02 0.17 0.74 -0.75 4.34 4.51 3fxyB1 ALA 302 HB3 -0.64 0.04 0.23 -0.04 1.41 1.00 3fxyB1 TYR 303 H 0.10 0.74 0.45 -0.55 8.29 9.03 3fxyB1 TYR 303 HA -0.05 0.05 0.39 -0.75 4.56 4.20 3fxyB1 TYR 303 HB2 0.01 0.12 0.07 -0.04 3.06 3.21 3fxyB1 TYR 303 HB3 0.00 -0.03 0.26 -0.04 2.98 3.18 3fxyB1 TYR 303 HD2 0.05 -0.08 0.04 -0.04 7.15 7.11 3fxyB1 TYR 303 HE2 0.12 0.01 0.02 -0.04 6.85 6.95 3fxyB1 TYR 304 H -0.23 0.31 -0.17 -0.55 8.29 7.65 3fxyB1 TYR 304 HA -0.39 0.06 0.43 -0.75 4.56 3.91 3fxyB1 TYR 304 HB2 -1.15 -0.00 0.03 -0.04 3.06 1.90 3fxyB1 TYR 304 HB3 -0.35 -0.09 0.01 -0.04 2.98 2.51 3fxyB1 TYR 304 HD2 -0.94 0.06 -0.33 -0.04 7.15 5.91 3fxyB1 TYR 304 HE2 -0.25 0.14 0.04 -0.04 6.85 6.75 3fxyB1 GLU 305 H -0.76 0.10 -0.31 -0.55 8.60 7.09 3fxyB1 GLU 305 HA -0.29 0.09 0.57 -0.75 4.29 3.92 3fxyB1 GLU 305 HB2 -0.34 0.10 0.14 -0.04 2.09 1.95 3fxyB1 GLU 305 HB3 -0.71 0.06 0.08 -0.04 1.99 1.38 3fxyB1 GLU 305 HG2 -0.04 0.07 0.09 -0.04 2.34 2.42 3fxyB1 GLU 305 HG3 -0.69 -0.00 0.08 -0.04 2.34 1.69 3fxyB1 ILE 306 H -0.30 0.49 -0.22 -0.55 8.25 7.68 3fxyB1 ILE 306 HA -0.29 0.04 0.46 -0.75 4.18 3.64 3fxyB1 ILE 306 HB -0.32 0.15 0.08 -0.04 1.89 1.76 3fxyB1 ILE 306 HG12 0.16 -0.02 -0.12 -0.04 1.49 1.47 3fxyB1 ILE 306 HG13 0.04 0.07 -0.15 -0.04 1.21 1.12 3fxyB1 ILE 306 HG23 -0.69 -0.01 -0.18 -0.04 0.93 0.01 3fxyB1 ILE 306 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.61 3fxyB1 CYS 307 H -0.36 0.37 -0.20 -0.55 8.50 7.76 3fxyB1 CYS 307 HA -0.18 0.03 0.41 -0.75 4.58 4.09 3fxyB1 CYS 307 HB2 -0.10 0.06 0.00 -0.04 2.97 2.89 3fxyB1 CYS 307 HB3 -0.09 0.21 -0.12 -0.04 2.97 2.93 3fxyB1 THR 308 H -0.08 0.27 -0.33 -0.55 8.28 7.60 3fxyB1 THR 308 HA -0.01 0.07 0.47 -0.75 4.39 4.17 3fxyB1 THR 308 HB -0.15 0.18 0.14 -0.04 4.32 4.45 3fxyB1 THR 308 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 3fxyB1 PHE 309 H -0.18 0.35 -0.18 -0.55 8.34 7.78 3fxyB1 PHE 309 HA -0.21 0.02 0.34 -0.75 4.62 4.02 3fxyB1 PHE 309 HB2 -0.75 -0.00 0.08 -0.04 3.15 2.44 3fxyB1 PHE 309 HB3 -0.26 0.18 0.12 -0.04 3.06 3.06 3fxyB1 PHE 309 HD2 0.01 0.00 -0.11 -0.04 7.28 7.14 3fxyB1 PHE 309 HE2 0.18 0.02 -0.31 -0.04 7.38 7.23 3fxyB1 PHE 309 HZ 0.22 0.08 -0.17 -0.04 7.32 7.41 3fxyB1 LEU 310 H -0.08 0.53 -0.18 -0.55 8.37 8.09 3fxyB1 LEU 310 HA -0.24 0.04 0.42 -0.75 4.35 3.81 3fxyB1 LEU 310 HB2 -0.09 0.11 0.14 -0.04 1.64 1.75 3fxyB1 LEU 310 HB3 -0.09 -0.00 -0.01 -0.04 1.64 1.50 3fxyB1 LEU 310 HG -0.08 0.14 -0.04 -0.04 1.64 1.61 3fxyB1 LEU 310 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 3fxyB1 LEU 310 HD23 -0.07 -0.02 -0.16 -0.04 0.89 0.60 3fxyB1 LYS 311 H -0.09 0.68 -0.01 -0.55 8.42 8.45 3fxyB1 LYS 311 HA -0.07 -0.01 0.42 -0.75 4.32 3.90 3fxyB1 LYS 311 HB2 -0.05 0.05 0.23 -0.04 1.87 2.06 3fxyB1 LYS 311 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.64 3fxyB1 LYS 311 HG2 -0.06 -0.06 0.06 -0.04 1.46 1.36 3fxyB1 LYS 311 HG3 -0.06 0.08 0.09 -0.04 1.46 1.53 3fxyB1 LYS 311 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 3fxyB1 LYS 311 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.53 3fxyB1 LYS 311 HE2 -0.07 -0.06 -0.02 -0.04 2.99 2.79 3fxyB1 LYS 311 HE3 -0.06 0.11 -0.04 -0.04 2.99 2.96 3fxyB1 ASN 312 H -0.10 0.47 -0.39 -0.55 8.53 7.97 3fxyB1 ASN 312 HA -0.06 0.11 0.68 -0.75 4.76 4.75 3fxyB1 ASN 312 HB2 -0.04 0.09 0.08 -0.04 2.88 2.97 3fxyB1 ASN 312 HB3 -0.02 -0.07 0.17 -0.04 2.79 2.82 3fxyB1 ASN 312 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 3fxyB1 ASN 312 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.58 3fxyB1 GLY 313 H -0.15 0.47 -0.36 -0.55 8.43 7.85 3fxyB1 GLY 313 HA2 -0.11 0.01 0.22 -0.51 4.01 3.62 3fxyB1 GLY 313 HA3 -0.10 0.07 0.55 -0.51 4.01 4.03 3fxyB1 ALA 314 H -0.39 0.37 0.07 -0.55 8.40 7.91 3fxyB1 ALA 314 HA -0.44 0.04 0.45 -0.75 4.34 3.64 3fxyB1 ALA 314 HB3 -1.16 -0.05 -0.23 -0.04 1.41 -0.07 3fxyB1 THR 315 H -0.41 0.60 0.41 -0.55 8.28 8.33 3fxyB1 THR 315 HA -0.26 0.08 0.73 -0.75 4.39 4.19 3fxyB1 THR 315 HB -1.20 -0.02 0.18 -0.04 4.32 3.25 3fxyB1 THR 315 HG23 -0.17 0.01 -0.03 -0.04 1.22 0.98 3fxyB1 GLN 316 H -0.18 0.15 0.21 -0.55 8.47 8.09 3fxyB1 GLN 316 HA -0.16 0.14 0.83 -0.75 4.36 4.42 3fxyB1 GLN 316 HB2 -0.07 -0.02 0.16 -0.04 2.15 2.18 3fxyB1 GLN 316 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.94 3fxyB1 GLN 316 HG2 -0.02 0.00 -0.05 -0.04 2.40 2.29 3fxyB1 GLN 316 HG3 -0.08 0.09 0.01 -0.04 2.39 2.37 3fxyB1 GLN 316 HE21 0.08 -0.06 -0.02 -0.04 6.97 6.93 3fxyB1 GLN 316 HE22 0.12 0.03 -0.02 -0.04 7.69 7.78 3fxyB1 GLY 317 H -0.29 0.82 0.48 -0.55 8.43 8.89 3fxyB1 GLY 317 HA2 -0.16 0.15 0.89 -0.51 4.01 4.38 3fxyB1 GLY 317 HA3 -1.03 0.02 0.25 -0.51 4.01 2.73 3fxyB1 TRP 318 H 0.12 0.25 0.16 -0.55 7.97 7.95 3fxyB1 TRP 318 HA -0.02 0.13 0.89 -0.75 4.62 4.86 3fxyB1 TRP 318 HB2 -0.03 0.04 -0.11 -0.04 3.23 3.09 3fxyB1 TRP 318 HB3 0.02 0.00 0.07 -0.04 3.23 3.28 3fxyB1 TRP 318 HD1 0.05 -0.04 -0.17 -0.04 7.22 7.01 3fxyB1 TRP 318 HE1 0.05 0.07 -0.10 -0.04 10.20 10.18 3fxyB1 TRP 318 HE3 -0.05 0.05 -0.06 -0.04 7.59 7.49 3fxyB1 TRP 318 HZ2 0.04 0.08 -0.15 -0.04 7.44 7.38 3fxyB1 TRP 318 HZ3 -0.05 -0.13 -0.09 -0.04 7.13 6.82 3fxyB1 TRP 318 HH2 0.02 0.02 -0.25 -0.04 7.19 6.94 3fxyB1 ASP 319 H -0.58 0.66 0.17 -0.55 8.40 8.10 3fxyB1 ASP 319 HA 0.01 0.11 0.76 -0.75 4.63 4.76 3fxyB1 ASP 319 HB2 0.05 0.01 0.00 -0.04 2.71 2.73 3fxyB1 ASP 319 HB3 -0.29 0.17 0.24 -0.04 2.70 2.78 3fxyB1 ALA 320 H 0.03 0.27 0.06 -0.55 8.40 8.21 3fxyB1 ALA 320 HA 0.11 0.03 0.13 -0.75 4.34 3.86 3fxyB1 ALA 320 HB3 0.27 0.03 0.05 -0.04 1.41 1.73 3fxyB1 PRO 321 HA 0.07 0.13 0.50 -0.51 4.44 4.63 3fxyB1 PRO 321 HB2 0.02 0.15 -0.07 -0.04 2.28 2.33 3fxyB1 PRO 321 HB3 0.02 0.03 0.08 -0.04 2.02 2.12 3fxyB1 PRO 321 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 3fxyB1 PRO 321 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 3fxyB1 PRO 321 HD2 0.01 -0.06 0.04 -0.04 3.68 3.63 3fxyB1 PRO 321 HD3 0.05 0.14 0.13 -0.04 3.65 3.93 3fxyB1 GLN 322 H -0.07 0.12 -0.41 -0.55 8.47 7.56 3fxyB1 GLN 322 HA 0.05 0.13 0.84 -0.75 4.36 4.63 3fxyB1 GLN 322 HB2 -0.12 -0.02 0.07 -0.04 2.15 2.05 3fxyB1 GLN 322 HB3 -0.08 -0.12 0.22 -0.04 2.02 2.00 3fxyB1 GLN 322 HG2 0.01 0.29 -0.12 -0.04 2.40 2.54 3fxyB1 GLN 322 HG3 -0.03 -0.10 -0.09 -0.04 2.39 2.13 3fxyB1 GLN 322 HE21 -0.07 -0.05 0.04 -0.04 6.97 6.85 3fxyB1 GLN 322 HE22 -0.07 -0.04 0.01 -0.04 7.69 7.55 3fxyB1 GLU 323 H -0.15 0.28 -0.05 -0.55 8.60 8.13 3fxyB1 GLU 323 HA -0.06 0.02 0.30 -0.75 4.29 3.79 3fxyB1 GLU 323 HB2 -0.05 0.07 -0.01 -0.04 2.09 2.06 3fxyB1 GLU 323 HB3 0.21 -0.05 0.18 -0.04 1.99 2.29 3fxyB1 GLU 323 HG2 0.23 0.05 -0.30 -0.04 2.34 2.29 3fxyB1 GLU 323 HG3 0.29 -0.01 -0.09 -0.04 2.34 2.49 3fxyB1 VAL 324 H -0.78 0.28 0.02 -0.55 8.24 7.21 3fxyB1 VAL 324 HA -0.44 0.10 0.93 -0.75 4.13 3.97 3fxyB1 VAL 324 HB -0.20 0.22 0.15 -0.04 2.12 2.24 3fxyB1 VAL 324 HG13 -0.12 0.02 -0.02 -0.04 0.97 0.81 3fxyB1 VAL 324 HG23 -0.18 -0.04 -0.12 -0.04 0.95 0.57 3fxyB1 PRO 325 HA -0.13 0.14 0.86 -0.51 4.44 4.79 3fxyB1 PRO 325 HB2 -0.40 0.11 0.01 -0.04 2.28 1.97 3fxyB1 PRO 325 HB3 0.23 -0.00 0.10 -0.04 2.02 2.31 3fxyB1 PRO 325 HG2 -1.29 -0.00 -0.31 -0.04 2.03 0.39 3fxyB1 PRO 325 HG3 -0.25 -0.11 -0.09 -0.04 2.03 1.54 3fxyB1 PRO 325 HD2 -0.24 0.39 0.33 -0.04 3.68 4.11 3fxyB1 PRO 325 HD3 0.02 0.00 0.23 -0.04 3.65 3.86 3fxyB1 TYR 326 H -0.19 0.66 0.31 -0.55 8.29 8.52 3fxyB1 TYR 326 HA -0.11 0.13 0.53 -0.75 4.56 4.36 3fxyB1 TYR 326 HB2 -1.17 0.13 0.16 -0.04 3.06 2.14 3fxyB1 TYR 326 HB3 -0.23 -0.03 -0.01 -0.04 2.98 2.66 3fxyB1 TYR 326 HD2 -0.13 0.02 -0.29 -0.04 7.15 6.71 3fxyB1 TYR 326 HE2 0.21 0.14 -0.25 -0.04 6.85 6.91 3fxyB1 ALA 327 H -0.18 0.56 0.38 -0.55 8.40 8.61 3fxyB1 ALA 327 HA -0.16 0.29 0.83 -0.75 4.34 4.55 3fxyB1 ALA 327 HB3 0.13 -0.02 -0.10 -0.04 1.41 1.39 3fxyB1 TYR 328 H -0.39 0.54 0.33 -0.55 8.29 8.22 3fxyB1 TYR 328 HA 0.37 0.25 0.96 -0.75 4.56 5.38 3fxyB1 TYR 328 HB2 0.30 0.09 0.02 -0.04 3.06 3.43 3fxyB1 TYR 328 HB3 0.29 0.01 -0.07 -0.04 2.98 3.17 3fxyB1 TYR 328 HD2 0.17 -0.03 -0.23 -0.04 7.15 7.02 3fxyB1 TYR 328 HE2 0.06 -0.04 -0.12 -0.04 6.85 6.71 3fxyB1 GLN 329 H 0.47 0.66 0.24 -0.55 8.47 9.29 3fxyB1 GLN 329 HA 0.13 0.06 0.56 -0.75 4.36 4.35 3fxyB1 GLN 329 HB2 -0.25 0.03 -0.05 -0.04 2.15 1.84 3fxyB1 GLN 329 HB3 0.13 -0.05 -0.02 -0.04 2.02 2.05 3fxyB1 GLN 329 HG2 0.10 -0.06 -0.20 -0.04 2.40 2.20 3fxyB1 GLN 329 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 3fxyB1 GLN 329 HE21 -0.08 0.45 0.03 -0.04 6.97 7.34 3fxyB1 GLN 329 HE22 -0.06 0.02 -0.10 -0.04 7.69 7.51 3fxyB1 GLY 330 H 0.15 0.15 0.14 -0.55 8.43 8.32 3fxyB1 GLY 330 HA2 0.12 0.05 0.36 -0.51 4.01 4.03 3fxyB1 GLY 330 HA3 0.14 0.01 0.50 -0.51 4.01 4.15 3fxyB1 ASN 331 H 0.14 0.12 0.20 -0.55 8.53 8.44 3fxyB1 ASN 331 HA 0.13 0.21 0.78 -0.75 4.76 5.13 3fxyB1 ASN 331 HB2 0.07 0.18 0.20 -0.04 2.88 3.30 3fxyB1 ASN 331 HB3 0.08 -0.02 0.05 -0.04 2.79 2.85 3fxyB1 ASN 331 HD21 0.06 -0.02 0.00 -0.04 7.03 7.03 3fxyB1 ASN 331 HD22 0.05 0.08 0.02 -0.04 7.74 7.85 3fxyB1 VAL 332 H 0.27 0.55 -0.24 -0.55 8.24 8.27 3fxyB1 VAL 332 HA 0.17 0.32 1.17 -0.75 4.13 5.04 3fxyB1 VAL 332 HB 0.38 0.06 0.12 -0.04 2.12 2.64 3fxyB1 VAL 332 HG13 -0.10 -0.01 -0.05 -0.04 0.97 0.76 3fxyB1 VAL 332 HG23 0.16 -0.03 -0.07 -0.04 0.95 0.98 3fxyB1 TRP 333 H 0.29 0.49 0.37 -0.55 7.97 8.58 3fxyB1 TRP 333 HA 0.33 0.30 1.04 -0.75 4.62 5.53 3fxyB1 TRP 333 HB2 0.08 0.03 -0.24 -0.04 3.23 3.06 3fxyB1 TRP 333 HB3 0.02 -0.12 -0.03 -0.04 3.23 3.06 3fxyB1 TRP 333 HD1 0.08 0.01 -0.07 -0.04 7.22 7.19 3fxyB1 TRP 333 HE1 -0.13 0.40 -0.14 -0.04 10.20 10.29 3fxyB1 TRP 333 HE3 -0.12 -0.05 -0.43 -0.04 7.59 6.94 3fxyB1 TRP 333 HZ2 -0.85 -0.05 -0.29 -0.04 7.44 6.21 3fxyB1 TRP 333 HZ3 -0.08 0.12 -0.10 -0.04 7.13 7.02 3fxyB1 TRP 333 HH2 -0.22 -0.09 -0.31 -0.04 7.19 6.53 3fxyB1 VAL 334 H -0.31 0.71 0.37 -0.55 8.24 8.46 3fxyB1 VAL 334 HA 0.28 0.27 0.99 -0.75 4.13 4.92 3fxyB1 VAL 334 HB -0.15 -0.01 -0.17 -0.04 2.12 1.76 3fxyB1 VAL 334 HG13 0.19 -0.00 -0.09 -0.04 0.97 1.03 3fxyB1 VAL 334 HG23 0.17 -0.01 -0.33 -0.04 0.95 0.73 3fxyB1 GLY 335 H 0.42 0.64 0.35 -0.55 8.43 9.29 3fxyB1 GLY 335 HA2 -0.03 0.19 1.02 -0.51 4.01 4.68 3fxyB1 GLY 335 HA3 0.35 0.04 0.45 -0.51 4.01 4.33 3fxyB1 TYR 336 H 0.01 0.60 0.25 -0.55 8.29 8.59 3fxyB1 TYR 336 HA 0.06 0.12 0.86 -0.75 4.56 4.85 3fxyB1 TYR 336 HB2 0.12 -0.04 0.00 -0.04 3.06 3.10 3fxyB1 TYR 336 HB3 0.12 -0.01 -0.41 -0.04 2.98 2.65 3fxyB1 TYR 336 HD2 0.13 0.12 -0.30 -0.04 7.15 7.06 3fxyB1 TYR 336 HE2 0.14 -0.02 -0.33 -0.04 6.85 6.60 3fxyB1 ASP 337 H 0.28 0.25 0.15 -0.55 8.40 8.54 3fxyB1 ASP 337 HA -0.03 0.11 0.86 -0.75 4.63 4.82 3fxyB1 ASP 337 HB2 0.18 0.15 0.19 -0.04 2.71 3.18 3fxyB1 ASP 337 HB3 0.24 0.01 0.05 -0.04 2.70 2.95 3fxyB1 ASN 338 H 0.06 0.07 0.19 -0.55 8.53 8.31 3fxyB1 ASN 338 HA -0.15 0.25 0.79 -0.75 4.76 4.89 3fxyB1 ASN 338 HB2 0.20 -0.08 0.22 -0.04 2.88 3.17 3fxyB1 ASN 338 HB3 0.36 0.12 -0.02 -0.04 2.79 3.21 3fxyB1 ASN 338 HD21 0.26 0.06 0.00 -0.04 7.03 7.31 3fxyB1 ASN 338 HD22 0.20 0.09 -0.00 -0.04 7.74 7.99 3fxyB1 VAL 339 H 0.04 0.21 0.14 -0.55 8.24 8.07 3fxyB1 VAL 339 HA -0.01 0.13 0.43 -0.75 4.13 3.93 3fxyB1 VAL 339 HB 0.05 -0.02 0.12 -0.04 2.12 2.23 3fxyB1 VAL 339 HG13 0.05 0.04 -0.04 -0.04 0.97 0.99 3fxyB1 VAL 339 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 3fxyB1 LYS 340 H 0.09 0.06 -0.07 -0.55 8.42 7.94 3fxyB1 LYS 340 HA 0.08 0.14 0.41 -0.75 4.32 4.19 3fxyB1 LYS 340 HB2 -0.06 0.03 0.09 -0.04 1.87 1.88 3fxyB1 LYS 340 HB3 0.05 -0.07 0.06 -0.04 1.79 1.79 3fxyB1 LYS 340 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.29 3fxyB1 LYS 340 HG3 -0.09 0.04 0.03 -0.04 1.46 1.40 3fxyB1 LYS 340 HD2 -0.44 0.02 -0.02 -0.04 1.69 1.20 3fxyB1 LYS 340 HD3 -1.26 -0.03 -0.06 -0.04 1.68 0.29 3fxyB1 LYS 340 HE2 -0.51 0.02 -0.07 -0.04 2.99 2.38 3fxyB1 LYS 340 HE3 -0.32 0.03 -0.03 -0.04 2.99 2.62 3fxyB1 SER 341 H 0.29 -0.07 -0.17 -0.55 8.46 7.96 3fxyB1 SER 341 HA 0.33 0.19 0.52 -0.75 4.49 4.77 3fxyB1 SER 341 HB2 0.10 0.17 0.26 -0.04 3.95 4.44 3fxyB1 SER 341 HB3 0.21 -0.02 0.31 -0.04 3.93 4.39 3fxyB1 PHE 342 H 0.42 0.44 -0.05 -0.55 8.34 8.60 3fxyB1 PHE 342 HA 0.34 0.05 0.51 -0.75 4.62 4.77 3fxyB1 PHE 342 HB2 0.09 0.07 0.18 -0.04 3.15 3.45 3fxyB1 PHE 342 HB3 0.11 0.05 -0.05 -0.04 3.06 3.13 3fxyB1 PHE 342 HD2 0.08 0.06 -0.04 -0.04 7.28 7.34 3fxyB1 PHE 342 HE2 0.08 0.02 -0.17 -0.04 7.38 7.28 3fxyB1 PHE 342 HZ 0.17 -0.07 -0.59 -0.04 7.32 6.79 3fxyB1 ASP 343 H 0.24 0.60 -0.10 -0.55 8.40 8.60 3fxyB1 ASP 343 HA 0.13 0.06 0.40 -0.75 4.63 4.47 3fxyB1 ASP 343 HB2 0.12 0.09 0.16 -0.04 2.71 3.04 3fxyB1 ASP 343 HB3 0.12 0.03 0.14 -0.04 2.70 2.95 3fxyB1 ILE 344 H 0.19 0.53 -0.03 -0.55 8.25 8.39 3fxyB1 ILE 344 HA 0.17 0.01 0.46 -0.75 4.18 4.06 3fxyB1 ILE 344 HB 0.19 0.13 0.25 -0.04 1.89 2.42 3fxyB1 ILE 344 HG12 0.18 -0.04 0.06 -0.04 1.49 1.66 3fxyB1 ILE 344 HG13 0.17 0.07 0.12 -0.04 1.21 1.53 3fxyB1 ILE 344 HG23 0.17 -0.02 -0.06 -0.04 0.93 0.98 3fxyB1 ILE 344 HD13 0.34 -0.03 -0.04 -0.04 0.88 1.11 3fxyB1 LYS 345 H 0.16 0.60 -0.06 -0.55 8.42 8.56 3fxyB1 LYS 345 HA 0.10 -0.01 0.49 -0.75 4.32 4.15 3fxyB1 LYS 345 HB2 0.10 0.09 0.20 -0.04 1.87 2.23 3fxyB1 LYS 345 HB3 -0.17 -0.04 0.03 -0.04 1.79 1.57 3fxyB1 LYS 345 HG2 -0.35 -0.08 0.09 -0.04 1.46 1.08 3fxyB1 LYS 345 HG3 -0.11 0.07 0.14 -0.04 1.46 1.52 3fxyB1 LYS 345 HD2 -0.31 -0.06 -0.02 -0.04 1.69 1.26 3fxyB1 LYS 345 HD3 -0.69 0.01 0.04 -0.04 1.68 0.99 3fxyB1 LYS 345 HE2 -0.30 -0.04 0.04 -0.04 2.99 2.65 3fxyB1 LYS 345 HE3 -0.14 -0.03 0.08 -0.04 2.99 2.86 3fxyB1 ALA 346 H 0.23 0.57 -0.15 -0.55 8.40 8.51 3fxyB1 ALA 346 HA 0.14 0.01 0.46 -0.75 4.34 4.20 3fxyB1 ALA 346 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47 3fxyB1 GLN 347 H 0.10 0.49 -0.10 -0.55 8.47 8.41 3fxyB1 GLN 347 HA -0.21 0.09 0.49 -0.75 4.36 3.97 3fxyB1 GLN 347 HB2 0.12 0.09 0.19 -0.04 2.15 2.51 3fxyB1 GLN 347 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 3fxyB1 GLN 347 HG2 0.05 0.19 0.09 -0.04 2.40 2.69 3fxyB1 GLN 347 HG3 0.08 -0.08 0.03 -0.04 2.39 2.38 3fxyB1 GLN 347 HE21 -0.05 0.05 0.03 -0.04 6.97 6.96 3fxyB1 GLN 347 HE22 -0.13 -0.05 0.06 -0.04 7.69 7.53 3fxyB1 TRP 348 H 0.32 0.50 -0.09 -0.55 7.97 8.15 3fxyB1 TRP 348 HA 0.15 0.00 0.45 -0.75 4.62 4.47 3fxyB1 TRP 348 HB2 0.11 0.02 0.13 -0.04 3.23 3.45 3fxyB1 TRP 348 HB3 0.06 0.11 0.20 -0.04 3.23 3.56 3fxyB1 TRP 348 HD1 0.27 -0.02 0.00 -0.04 7.22 7.44 3fxyB1 TRP 348 HE1 0.28 -0.03 -0.02 -0.04 10.20 10.39 3fxyB1 TRP 348 HE3 0.11 0.13 -0.07 -0.04 7.59 7.72 3fxyB1 TRP 348 HZ2 0.21 -0.01 0.02 -0.04 7.44 7.61 3fxyB1 TRP 348 HZ3 0.06 -0.01 -0.04 -0.04 7.13 7.09 3fxyB1 TRP 348 HH2 0.17 -0.01 -0.06 -0.04 7.19 7.25 3fxyB1 LEU 349 H 0.40 0.63 -0.13 -0.55 8.37 8.73 3fxyB1 LEU 349 HA 0.14 -0.05 0.40 -0.75 4.35 4.10 3fxyB1 LEU 349 HB2 0.44 0.01 0.14 -0.04 1.64 2.19 3fxyB1 LEU 349 HB3 0.12 0.21 0.19 -0.04 1.64 2.12 3fxyB1 LEU 349 HG 0.28 -0.06 -0.00 -0.04 1.64 1.81 3fxyB1 LEU 349 HD13 0.18 -0.04 -0.21 -0.04 0.93 0.82 3fxyB1 LEU 349 HD23 -0.06 -0.01 -0.29 -0.04 0.89 0.49 3fxyB1 LYS 350 H -0.15 0.47 -0.21 -0.55 8.42 7.98 3fxyB1 LYS 350 HA -0.09 0.12 0.51 -0.75 4.32 4.09 3fxyB1 LYS 350 HB2 -0.32 0.05 0.19 -0.04 1.87 1.76 3fxyB1 LYS 350 HB3 -0.10 -0.04 0.03 -0.04 1.79 1.64 3fxyB1 LYS 350 HG2 -1.23 0.02 0.02 -0.04 1.46 0.23 3fxyB1 LYS 350 HG3 -0.42 0.15 0.05 -0.04 1.46 1.20 3fxyB1 LYS 350 HD2 -0.12 -0.06 0.02 -0.04 1.69 1.49 3fxyB1 LYS 350 HD3 -0.36 0.08 -0.00 -0.04 1.68 1.36 3fxyB1 LYS 350 HE2 -0.17 -0.09 -0.21 -0.04 2.99 2.48 3fxyB1 LYS 350 HE3 -0.20 -0.08 0.01 -0.04 2.99 2.68 3fxyB1 HIS 351 H -0.25 0.54 -0.07 -0.55 8.41 8.09 3fxyB1 HIS 351 HA -0.06 0.03 0.47 -0.75 4.63 4.32 3fxyB1 HIS 351 HB2 -0.09 0.06 0.16 -0.04 3.26 3.36 3fxyB1 HIS 351 HB3 -0.06 -0.09 0.08 -0.04 3.20 3.09 3fxyB1 HIS 351 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 3fxyB1 HIS 351 HE1 0.08 -0.08 -0.02 -0.04 7.75 7.68 3fxyB1 ASN 352 H -0.35 0.41 -0.35 -0.55 8.53 7.69 3fxyB1 ASN 352 HA -0.37 0.09 0.78 -0.75 4.76 4.51 3fxyB1 ASN 352 HB2 -0.99 0.10 0.08 -0.04 2.88 2.03 3fxyB1 ASN 352 HB3 -1.24 -0.06 0.11 -0.04 2.79 1.55 3fxyB1 ASN 352 HD21 -0.64 -0.12 -0.05 -0.04 7.03 6.18 3fxyB1 ASN 352 HD22 -0.98 0.40 0.02 -0.04 7.74 7.14 3fxyB1 LYS 353 H -0.16 0.36 -0.48 -0.55 8.42 7.58 3fxyB1 LYS 353 HA 0.02 0.15 0.35 -0.75 4.32 4.08 3fxyB1 LYS 353 HB2 -0.17 0.01 -0.26 -0.04 1.87 1.41 3fxyB1 LYS 353 HB3 -0.07 -0.08 0.16 -0.04 1.79 1.76 3fxyB1 LYS 353 HG2 -0.01 0.03 0.05 -0.04 1.46 1.48 3fxyB1 LYS 353 HG3 -0.05 0.10 -0.09 -0.04 1.46 1.37 3fxyB1 LYS 353 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.49 3fxyB1 LYS 353 HD3 -0.05 -0.06 -0.00 -0.04 1.68 1.53 3fxyB1 LYS 353 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 3fxyB1 LYS 353 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 3fxyB1 PHE 354 H -0.15 0.30 -0.13 -0.55 8.34 7.81 3fxyB1 PHE 354 HA 0.04 0.21 0.69 -0.75 4.62 4.81 3fxyB1 PHE 354 HB2 0.03 -0.04 0.11 -0.04 3.15 3.21 3fxyB1 PHE 354 HB3 0.08 0.10 0.18 -0.04 3.06 3.38 3fxyB1 PHE 354 HD2 -0.10 0.05 0.09 -0.04 7.28 7.29 3fxyB1 PHE 354 HE2 -0.34 -0.05 -0.03 -0.04 7.38 6.92 3fxyB1 PHE 354 HZ 0.03 -0.08 -0.17 -0.04 7.32 7.06 3fxyB1 GLY 355 H 0.29 0.57 0.29 -0.55 8.43 9.03 3fxyB1 GLY 355 HA2 0.18 0.02 0.37 -0.51 4.01 4.06 3fxyB1 GLY 355 HA3 0.22 0.18 0.27 -0.51 4.01 4.17 3fxyB1 GLY 356 H 0.23 0.18 -0.12 -0.55 8.43 8.18 3fxyB1 GLY 356 HA2 0.14 0.08 0.27 -0.51 4.01 3.99 3fxyB1 GLY 356 HA3 0.09 0.17 0.82 -0.51 4.01 4.58 3fxyB1 ALA 357 H -0.03 0.68 0.32 -0.55 8.40 8.83 3fxyB1 ALA 357 HA 0.13 0.18 1.01 -0.75 4.34 4.91 3fxyB1 ALA 357 HB3 -0.41 0.00 -0.00 -0.04 1.41 0.96 3fxyB1 MET 358 H 0.23 0.80 0.25 -0.55 8.47 9.20 3fxyB1 MET 358 HA 0.09 0.28 0.84 -0.75 4.52 4.97 3fxyB1 MET 358 HB2 0.24 -0.03 0.00 -0.04 2.15 2.32 3fxyB1 MET 358 HB3 0.15 0.01 -0.12 -0.04 2.03 2.02 3fxyB1 MET 358 HG2 0.33 -0.05 -0.24 -0.04 2.63 2.63 3fxyB1 MET 358 HG3 0.27 0.13 -0.33 -0.04 2.56 2.59 3fxyB1 MET 358 HE3 0.22 0.02 -0.42 -0.04 2.10 1.88 3fxyB1 VAL 359 H 0.24 0.54 0.34 -0.55 8.24 8.81 3fxyB1 VAL 359 HA 0.31 0.40 1.03 -0.75 4.13 5.11 3fxyB1 VAL 359 HB 0.12 -0.11 0.09 -0.04 2.12 2.17 3fxyB1 VAL 359 HG13 0.20 -0.04 -0.32 -0.04 0.97 0.76 3fxyB1 VAL 359 HG23 0.06 0.03 -0.29 -0.04 0.95 0.72 3fxyB1 TRP 360 H 0.36 0.63 0.19 -0.55 7.97 8.60 3fxyB1 TRP 360 HA 0.04 0.09 0.88 -0.75 4.62 4.88 3fxyB1 TRP 360 HB2 -0.07 0.05 -0.06 -0.04 3.23 3.10 3fxyB1 TRP 360 HB3 -0.43 0.00 0.08 -0.04 3.23 2.85 3fxyB1 TRP 360 HD1 -0.26 -0.04 -0.21 -0.04 7.22 6.67 3fxyB1 TRP 360 HE1 -0.07 -0.00 -0.11 -0.04 10.20 9.98 3fxyB1 TRP 360 HE3 -0.68 0.05 -0.08 -0.04 7.59 6.84 3fxyB1 TRP 360 HZ2 0.50 -0.02 -0.07 -0.04 7.44 7.82 3fxyB1 TRP 360 HZ3 -0.45 0.03 -0.11 -0.04 7.13 6.55 3fxyB1 TRP 360 HH2 -0.14 -0.03 -0.08 -0.04 7.19 6.90 3fxyB1 ALA 361 H -0.05 0.14 0.13 -0.55 8.40 8.07 3fxyB1 ALA 361 HA -0.26 0.32 0.24 -0.75 4.34 3.89 3fxyB1 ALA 361 HB3 -1.10 0.05 0.06 -0.04 1.41 0.38 3fxyB1 ILE 362 H -0.22 0.76 0.23 -0.55 8.25 8.46 3fxyB1 ILE 362 HA -0.01 0.03 0.37 -0.75 4.18 3.82 3fxyB1 ILE 362 HB -0.05 0.03 -0.01 -0.04 1.89 1.81 3fxyB1 ILE 362 HG12 0.16 0.03 -0.06 -0.04 1.49 1.57 3fxyB1 ILE 362 HG13 -0.02 -0.07 0.06 -0.04 1.21 1.14 3fxyB1 ILE 362 HG23 -0.14 0.06 -0.08 -0.04 0.93 0.72 3fxyB1 ILE 362 HD13 -0.14 0.03 -0.05 -0.04 0.88 0.67 3fxyB1 ASP 363 H -0.58 0.06 -0.17 -0.55 8.40 7.17 3fxyB1 ASP 363 HA -1.42 0.20 0.50 -0.75 4.63 3.16 3fxyB1 ASP 363 HB2 -0.52 0.13 0.15 -0.04 2.71 2.43 3fxyB1 ASP 363 HB3 -1.18 0.04 0.08 -0.04 2.70 1.59 3fxyB1 LEU 364 H -0.16 0.31 -0.38 -0.55 8.37 7.59 3fxyB1 LEU 364 HA 0.12 0.16 0.92 -0.75 4.35 4.79 3fxyB1 LEU 364 HB2 0.02 -0.01 0.14 -0.04 1.64 1.75 3fxyB1 LEU 364 HB3 0.05 -0.04 0.21 -0.04 1.64 1.82 3fxyB1 LEU 364 HG -0.21 -0.09 -0.15 -0.04 1.64 1.16 3fxyB1 LEU 364 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 3fxyB1 LEU 364 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.83 3fxyB1 ASP 365 H 0.10 0.23 -0.03 -0.55 8.40 8.15 3fxyB1 ASP 365 HA 0.22 0.04 0.68 -0.75 4.63 4.81 3fxyB1 ASP 365 HB2 0.20 0.08 0.13 -0.04 2.71 3.08 3fxyB1 ASP 365 HB3 0.31 0.14 -0.00 -0.04 2.70 3.11 3fxyB1 ASP 366 H 0.27 0.12 0.12 -0.55 8.40 8.36 3fxyB1 ASP 366 HA -0.06 0.12 0.65 -0.75 4.63 4.58 3fxyB1 ASP 366 HB2 0.12 0.04 0.11 -0.04 2.71 2.95 3fxyB1 ASP 366 HB3 0.10 0.13 0.26 -0.04 2.70 3.15 3fxyB1 PHE 367 H -0.09 0.51 0.16 -0.55 8.34 8.37 3fxyB1 PHE 367 HA -1.15 -0.05 0.40 -0.75 4.62 3.07 3fxyB1 PHE 367 HB2 -0.50 0.14 0.07 -0.04 3.15 2.82 3fxyB1 PHE 367 HB3 -0.32 0.06 0.06 -0.04 3.06 2.82 3fxyB1 PHE 367 HD2 -0.08 0.10 -0.01 -0.04 7.28 7.25 3fxyB1 PHE 367 HE2 -0.12 0.04 0.03 -0.04 7.38 7.29 3fxyB1 PHE 367 HZ -0.01 0.27 -0.25 -0.04 7.32 7.29 3fxyB1 THR 368 H -1.00 0.05 0.00 -0.55 8.28 6.78 3fxyB1 THR 368 HA -0.26 0.24 0.55 -0.75 4.39 4.17 3fxyB1 THR 368 HB -0.26 0.09 0.08 -0.04 4.32 4.18 3fxyB1 THR 368 HG23 -0.79 0.04 0.07 -0.04 1.22 0.50 3fxyB1 GLY 369 H -0.22 -0.00 -0.45 -0.55 8.43 7.21 3fxyB1 GLY 369 HA2 -0.06 0.14 0.17 -0.51 4.01 3.75 3fxyB1 GLY 369 HA3 -0.07 0.17 0.31 -0.51 4.01 3.91 3fxyB1 THR 370 H -0.13 0.02 -0.29 -0.55 8.28 7.33 3fxyB1 THR 370 HA -0.15 0.25 0.51 -0.75 4.39 4.24 3fxyB1 THR 370 HB -0.31 0.06 0.08 -0.04 4.32 4.11 3fxyB1 THR 370 HG23 -0.17 0.04 -0.12 -0.04 1.22 0.94 3fxyB1 PHE 371 H 0.08 -0.11 -0.23 -0.55 8.34 7.53 3fxyB1 PHE 371 HA -0.11 0.32 0.73 -0.75 4.62 4.81 3fxyB1 PHE 371 HB2 -0.12 -0.17 0.10 -0.04 3.15 2.92 3fxyB1 PHE 371 HB3 -0.10 0.13 0.03 -0.04 3.06 3.07 3fxyB1 PHE 371 HD2 -0.23 -0.06 -0.02 -0.04 7.28 6.93 3fxyB1 PHE 371 HE2 -0.29 0.04 -0.07 -0.04 7.38 7.02 3fxyB1 PHE 371 HZ -0.83 0.01 -0.09 -0.04 7.32 6.37 3fxyB1 CYS 372 H 0.04 -0.04 -0.02 -0.55 8.50 7.93 3fxyB1 CYS 372 HA -0.03 0.30 0.64 -0.75 4.58 4.74 3fxyB1 CYS 372 HB2 0.06 -0.03 0.03 -0.04 2.97 2.99 3fxyB1 CYS 372 HB3 0.01 0.08 0.08 -0.04 2.97 3.11 3fxyB1 ASN 373 H -0.02 0.08 -0.15 -0.55 8.53 7.89 3fxyB1 ASN 373 HA -0.02 0.07 0.28 -0.75 4.76 4.33 3fxyB1 ASN 373 HB2 -0.03 0.01 -0.10 -0.04 2.88 2.72 3fxyB1 ASN 373 HB3 -0.01 0.16 0.11 -0.04 2.79 3.01 3fxyB1 ASN 373 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.01 3fxyB1 ASN 373 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 3fxyB1 GLN 374 H 0.03 -0.04 -0.21 -0.55 8.47 7.71 3fxyB1 GLN 374 HA 0.03 0.27 0.84 -0.75 4.36 4.75 3fxyB1 GLN 374 HB2 0.10 -0.13 -0.03 -0.04 2.15 2.06 3fxyB1 GLN 374 HB3 0.08 -0.00 0.14 -0.04 2.02 2.19 3fxyB1 GLN 374 HG2 0.06 0.06 -0.06 -0.04 2.40 2.42 3fxyB1 GLN 374 HG3 0.06 0.30 -0.30 -0.04 2.39 2.41 3fxyB1 GLN 374 HE21 0.15 -0.19 0.03 -0.04 6.97 6.93 3fxyB1 GLN 374 HE22 0.08 0.09 0.01 -0.04 7.69 7.82 3fxyB1 GLY 375 H 0.01 0.03 -0.11 -0.55 8.43 7.81 3fxyB1 GLY 375 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 3fxyB1 GLY 375 HA3 0.04 0.21 0.58 -0.51 4.01 4.32 3fxyB1 LYS 376 H 0.04 0.16 0.09 -0.55 8.42 8.15 3fxyB1 LYS 376 HA -0.07 0.04 0.48 -0.75 4.32 4.02 3fxyB1 LYS 376 HB2 0.12 -0.00 0.07 -0.04 1.87 2.01 3fxyB1 LYS 376 HB3 -0.03 0.16 0.04 -0.04 1.79 1.91 3fxyB1 LYS 376 HG2 -0.06 0.03 -0.34 -0.04 1.46 1.04 3fxyB1 LYS 376 HG3 0.01 -0.09 0.01 -0.04 1.46 1.34 3fxyB1 LYS 376 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 3fxyB1 LYS 376 HD3 -0.00 0.13 0.04 -0.04 1.68 1.81 3fxyB1 LYS 376 HE2 -0.04 0.14 0.03 -0.04 2.99 3.08 3fxyB1 LYS 376 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 3fxyB1 PHE 377 H -0.24 0.34 0.12 -0.55 8.34 8.01 3fxyB1 PHE 377 HA 0.11 -0.15 0.17 -0.75 4.62 4.00 3fxyB1 PHE 377 HB2 0.07 0.24 0.01 -0.04 3.15 3.43 3fxyB1 PHE 377 HB3 0.07 -0.19 0.14 -0.04 3.06 3.04 3fxyB1 PHE 377 HD2 0.10 -0.03 -0.09 -0.04 7.28 7.21 3fxyB1 PHE 377 HE2 0.14 0.11 0.02 -0.04 7.38 7.61 3fxyB1 PHE 377 HZ 0.33 0.31 0.08 -0.04 7.32 8.01 3fxyB1 PRO 378 HA 0.09 0.26 0.23 -0.51 4.44 4.52 3fxyB1 PRO 378 HB2 0.10 -0.03 -0.04 -0.04 2.28 2.27 3fxyB1 PRO 378 HB3 0.10 0.27 -0.03 -0.04 2.02 2.32 3fxyB1 PRO 378 HG2 0.24 -0.14 0.09 -0.04 2.03 2.18 3fxyB1 PRO 378 HG3 0.21 -0.00 0.04 -0.04 2.03 2.24 3fxyB1 PRO 378 HD2 0.13 -0.20 0.17 -0.04 3.68 3.74 3fxyB1 PRO 378 HD3 0.08 0.52 0.01 -0.04 3.65 4.21 3fxyB1 LEU 379 H -0.02 -0.01 -0.14 -0.55 8.37 7.66 3fxyB1 LEU 379 HA -0.22 0.13 0.39 -0.75 4.35 3.90 3fxyB1 LEU 379 HB2 -0.20 -0.10 0.05 -0.04 1.64 1.35 3fxyB1 LEU 379 HB3 -0.84 0.11 -0.11 -0.04 1.64 0.76 3fxyB1 LEU 379 HG -0.83 -0.11 0.02 -0.04 1.64 0.68 3fxyB1 LEU 379 HD13 -0.93 0.04 -0.01 -0.04 0.93 -0.00 3fxyB1 LEU 379 HD23 -0.87 0.03 -0.24 -0.04 0.89 -0.23 3fxyB1 ILE 380 H 0.13 -0.00 -0.17 -0.55 8.25 7.66 3fxyB1 ILE 380 HA 0.15 0.11 0.41 -0.75 4.18 4.09 3fxyB1 ILE 380 HB 0.10 0.03 0.03 -0.04 1.89 2.00 3fxyB1 ILE 380 HG12 0.14 0.06 -0.12 -0.04 1.49 1.53 3fxyB1 ILE 380 HG13 0.17 -0.16 -0.06 -0.04 1.21 1.12 3fxyB1 ILE 380 HG23 -0.04 0.04 -0.16 -0.04 0.93 0.73 3fxyB1 ILE 380 HD13 0.10 0.01 -0.06 -0.04 0.88 0.88 3fxyB1 SER 381 H 0.13 0.53 -0.13 -0.55 8.46 8.44 3fxyB1 SER 381 HA 0.04 0.06 0.46 -0.75 4.49 4.30 3fxyB1 SER 381 HB2 0.09 0.04 0.07 -0.04 3.95 4.11 3fxyB1 SER 381 HB3 0.06 -0.03 -0.00 -0.04 3.93 3.92 3fxyB1 THR 382 H 0.08 0.32 -0.35 -0.55 8.28 7.78 3fxyB1 THR 382 HA 0.06 0.02 0.42 -0.75 4.39 4.13 3fxyB1 THR 382 HB 0.17 0.23 0.14 -0.04 4.32 4.82 3fxyB1 THR 382 HG23 0.13 -0.01 -0.07 -0.04 1.22 1.23 3fxyB1 LEU 383 H 0.08 0.25 -0.32 -0.55 8.37 7.83 3fxyB1 LEU 383 HA -0.07 0.04 0.44 -0.75 4.35 4.01 3fxyB1 LEU 383 HB2 -0.07 0.11 0.11 -0.04 1.64 1.75 3fxyB1 LEU 383 HB3 -0.23 0.02 -0.04 -0.04 1.64 1.35 3fxyB1 LEU 383 HG 0.16 0.11 0.01 -0.04 1.64 1.88 3fxyB1 LEU 383 HD13 -0.61 -0.03 -0.12 -0.04 0.93 0.13 3fxyB1 LEU 383 HD23 -0.44 -0.01 -0.10 -0.04 0.89 0.29 3fxyB1 LYS 384 H -0.01 0.51 0.02 -0.55 8.42 8.39 3fxyB1 LYS 384 HA -0.03 0.03 0.40 -0.75 4.32 3.97 3fxyB1 LYS 384 HB2 -0.03 0.21 0.17 -0.04 1.87 2.19 3fxyB1 LYS 384 HB3 -0.00 -0.04 0.21 -0.04 1.79 1.92 3fxyB1 LYS 384 HG2 0.00 -0.04 -0.16 -0.04 1.46 1.22 3fxyB1 LYS 384 HG3 -0.01 -0.04 -0.15 -0.04 1.46 1.22 3fxyB1 LYS 384 HD2 -0.02 0.15 0.05 -0.04 1.69 1.82 3fxyB1 LYS 384 HD3 -0.02 -0.15 0.05 -0.04 1.68 1.52 3fxyB1 LYS 384 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 3fxyB1 LYS 384 HE3 0.00 -0.12 -0.04 -0.04 2.99 2.79 3fxyB1 LYS 385 H 0.01 0.51 -0.17 -0.55 8.42 8.21 3fxyB1 LYS 385 HA 0.01 0.06 0.42 -0.75 4.32 4.05 3fxyB1 LYS 385 HB2 0.02 -0.01 0.09 -0.04 1.87 1.92 3fxyB1 LYS 385 HB3 0.02 0.07 0.12 -0.04 1.79 1.96 3fxyB1 LYS 385 HG2 0.02 0.03 -0.23 -0.04 1.46 1.24 3fxyB1 LYS 385 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 3fxyB1 LYS 385 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 3fxyB1 LYS 385 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3fxyB1 LYS 385 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 3fxyB1 LYS 385 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 3fxyB1 ALA 386 H -0.00 0.42 -0.14 -0.55 8.40 8.13 3fxyB1 ALA 386 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 3fxyB1 ALA 386 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.44 3fxyB1 LEU 387 H -0.05 0.56 -0.20 -0.55 8.37 8.14 3fxyB1 LEU 387 HA -0.15 0.09 0.51 -0.75 4.35 4.06 3fxyB1 LEU 387 HB2 -0.05 0.02 -0.02 -0.04 1.64 1.55 3fxyB1 LEU 387 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 3fxyB1 LEU 387 HG -0.17 -0.03 -0.03 -0.04 1.64 1.37 3fxyB1 LEU 387 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.63 3fxyB1 LEU 387 HD23 -0.44 0.01 -0.08 -0.04 0.89 0.34 3fxyB1 GLY 388 H 0.01 0.25 -0.43 -0.55 8.43 7.71 3fxyB1 GLY 388 HA2 0.03 0.02 0.27 -0.51 4.01 3.82 3fxyB1 GLY 388 HA3 0.06 -0.01 0.26 -0.51 4.01 3.80 3fxyB1 LEU 389 H 0.01 0.30 -0.03 -0.55 8.37 8.11 3fxyB1 LEU 389 HA 0.02 0.10 0.34 -0.75 4.35 4.05 3fxyB1 LEU 389 HB2 -0.01 -0.03 0.00 -0.04 1.64 1.56 3fxyB1 LEU 389 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.49 3fxyB1 LEU 389 HG -0.01 0.05 0.03 -0.04 1.64 1.67 3fxyB1 LEU 389 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.79 3fxyB1 LEU 389 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 3fxyB1 GLN 390 H 0.00 0.27 0.19 -0.55 8.47 8.38 3fxyB1 GLN 390 HA -0.00 0.08 0.57 -0.75 4.36 4.26 3fxyB1 GLN 390 HB2 0.00 -0.08 -0.01 -0.04 2.15 2.02 3fxyB1 GLN 390 HB3 0.01 0.16 -0.13 -0.04 2.02 2.01 3fxyB1 GLN 390 HG2 0.01 0.17 0.02 -0.04 2.40 2.55 3fxyB1 GLN 390 HG3 0.00 -0.08 -0.04 -0.04 2.39 2.23 3fxyB1 GLN 390 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.85 3fxyB1 GLN 390 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 3fxyB1 SER 391 H -0.01 0.36 0.14 -0.55 8.46 8.40 3fxyB1 SER 391 HA -0.00 0.14 0.40 -0.75 4.49 4.27 3fxyB1 SER 391 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.98 3fxyB1 SER 391 HB3 -0.01 0.19 -0.05 -0.04 3.93 4.02 3fxyB1 ALA 392 H -0.01 0.19 0.10 -0.55 8.40 8.13 3fxyB1 ALA 392 HA -0.01 0.10 0.37 -0.75 4.34 4.05 3fxyB1 ALA 392 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3fxyB1 SER 393 H -0.01 0.01 -0.11 -0.55 8.46 7.80 3fxyB1 SER 393 HA -0.02 0.09 0.42 -0.75 4.49 4.23 3fxyB1 SER 393 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 3fxyB1 SER 393 HB3 -0.03 0.33 0.05 -0.04 3.93 4.25 3fxyB1 CYS 394 H -0.01 0.13 -0.54 -0.55 8.50 7.53 3fxyB1 CYS 394 HA -0.02 0.16 0.65 -0.75 4.58 4.63 3fxyB1 CYS 394 HB2 -0.01 -0.03 0.15 -0.04 2.97 3.03 3fxyB1 CYS 394 HB3 -0.02 -0.01 0.17 -0.04 2.97 3.07 3fxyB1 THR 395 H -0.01 0.44 -0.39 -0.55 8.28 7.77 3fxyB1 THR 395 HA -0.00 0.09 0.58 -0.75 4.39 4.30 3fxyB1 THR 395 HB -0.00 -0.15 0.10 -0.04 4.32 4.22 3fxyB1 THR 395 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 3fxyB1 ALA 396 H -0.00 0.11 0.02 -0.55 8.40 7.97 3fxyB1 ALA 396 HA -0.01 0.25 0.91 -0.75 4.34 4.74 3fxyB1 ALA 396 HB3 -0.00 0.00 0.05 -0.04 1.41 1.41 3fxyB1 PRO 397 HA -0.00 0.05 0.44 -0.51 4.44 4.42 3fxyB1 PRO 397 HB2 -0.00 0.02 -0.09 -0.04 2.28 2.17 3fxyB1 PRO 397 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 3fxyB1 PRO 397 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 3fxyB1 PRO 397 HG3 -0.01 0.03 -0.00 -0.04 2.03 2.01 3fxyB1 PRO 397 HD2 -0.01 0.17 0.14 -0.04 3.68 3.94 3fxyB1 PRO 397 HD3 -0.01 0.22 -0.21 -0.04 3.65 3.62 3fxyB1 ALA 398 H -0.00 0.10 0.09 -0.55 8.40 8.04 3fxyB1 ALA 398 HA -0.00 0.16 0.50 -0.75 4.34 4.24 3fxyB1 ALA 398 HB3 -0.00 -0.01 0.16 -0.04 1.41 1.52 3fxyB1 GLN 399 H -0.00 0.75 -0.32 -0.55 8.47 8.34 3fxyB1 GLN 399 HA -0.00 0.09 0.59 -0.75 4.36 4.28 3fxyB1 GLN 399 HB2 -0.01 0.02 -0.06 -0.04 2.15 2.06 3fxyB1 GLN 399 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 3fxyB1 GLN 399 HG2 -0.00 0.04 -0.01 -0.04 2.40 2.38 3fxyB1 GLN 399 HG3 -0.00 -0.13 -0.59 -0.04 2.39 1.63 3fxyB1 GLN 399 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3fxyB1 GLN 399 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 3fxyB1 PRO 400 HA -0.01 0.23 0.40 -0.51 4.44 4.56 3fxyB1 PRO 400 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 3fxyB1 PRO 400 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 3fxyB1 PRO 400 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 3fxyB1 PRO 400 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 3fxyB1 PRO 400 HD2 -0.01 0.10 0.10 -0.04 3.68 3.83 3fxyB1 PRO 400 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88