============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TRP 13 1.040 -13.754 44.536 102.046 -99.200 -91.000 TRP6 13 1.020 -15.769 45.243 101.052 -99.200 -91.000 HIS 15 0.900 -19.908 50.423 100.747 -99.200 -91.000 TRP 16 1.040 -16.192 56.201 101.288 -99.200 -91.000 TRP6 16 1.020 -18.302 56.629 100.314 -99.200 -91.000 PHE 19 1.000 -16.464 47.501 95.442 -99.200 -91.000 PHE 38 1.000 -21.873 45.377 101.153 -99.200 -91.000 TRP 50 1.040 -9.290 37.839 102.321 -99.200 -91.000 TRP6 50 1.020 -7.413 39.262 102.364 -99.200 -91.000 TYR 55 0.840 -7.791 41.753 107.564 -99.200 -91.000 TYR 57 0.840 -16.616 42.950 113.917 -99.200 -91.000 TRP 64 1.040 -27.073 51.423 104.967 -99.200 -91.000 TRP6 64 1.020 -29.076 50.649 105.924 -99.200 -91.000 PHE 82 1.000 -28.047 46.572 100.228 -99.200 -91.000 HIS 84 0.900 -34.003 38.123 98.996 -99.200 -91.000 TYR 92 0.840 -24.054 33.966 102.604 -99.200 -91.000 HIS 94 0.900 -24.849 37.504 112.305 -99.200 -91.000 TYR 103 0.840 -22.560 56.050 106.567 -99.200 -91.000 PHE 114 1.000 -29.389 57.197 99.677 -99.200 -91.000 PHE 118 1.000 -31.908 66.354 115.562 -99.200 -91.000 TYR 120 0.840 -36.625 59.163 112.724 -99.200 -91.000 TYR 121 0.840 -29.569 60.571 117.566 -99.200 -91.000 PHE 128 1.000 -28.925 50.981 112.785 -99.200 -91.000 TRP 131 1.040 -33.150 45.395 110.455 -99.200 -91.000 TRP6 131 1.020 -32.455 47.307 109.256 -99.200 -91.000 PHE 138 1.000 -24.906 57.866 114.770 -99.200 -91.000 TYR 142 0.840 -26.089 66.795 104.865 -99.200 -91.000 TYR 153 0.840 -20.629 60.987 116.530 -99.200 -91.000 HIS 155 0.900 -30.422 59.843 122.466 -99.200 -91.000 TYR 169 0.840 -21.361 54.777 118.789 -99.200 -91.000 TRP 173 1.040 -17.800 63.680 119.279 -99.200 -91.000 TRP6 173 1.020 -18.434 62.730 121.345 -99.200 -91.000 TYR 176 0.840 -18.074 65.075 110.516 -99.200 -91.000 TRP 178 1.040 -10.019 67.712 115.420 -99.200 -91.000 TRP6 178 1.020 -7.964 68.612 116.163 -99.200 -91.000 PHE 180 1.000 -16.319 74.044 113.582 -99.200 -91.000 TYR 185 0.840 -8.937 62.962 120.412 -99.200 -91.000 TYR 191 0.840 -20.659 59.225 126.028 -99.200 -91.000 HIS 194 0.900 -13.406 51.284 115.874 -99.200 -91.000 TRP 195 1.040 -11.036 58.455 118.572 -99.200 -91.000 TRP6 195 1.020 -11.185 57.019 120.425 -99.200 -91.000 PHE 198 1.000 -5.592 64.859 107.615 -99.200 -91.000 TRP 205 1.040 3.989 58.475 98.986 -99.200 -91.000 TRP6 205 1.020 4.000 57.452 101.100 -99.200 -91.000 TRP 214 1.040 -4.060 66.077 111.555 -99.200 -91.000 TRP6 214 1.020 -5.100 64.576 113.071 -99.200 -91.000 PHE 217 1.000 2.267 69.905 114.027 -99.200 -91.000 TRP 231 1.040 -8.825 49.925 119.622 -99.200 -91.000 TRP6 231 1.020 -6.921 49.174 120.787 -99.200 -91.000 PHE 242 1.000 -7.454 50.070 91.234 -99.200 -91.000 TRP 246 1.040 6.437 45.208 97.758 -99.200 -91.000 TRP6 246 1.020 4.371 44.223 98.299 -99.200 -91.000 TRP 256 1.040 -4.009 51.916 108.853 -99.200 -91.000 TRP6 256 1.020 -2.963 53.838 108.009 -99.200 -91.000 PHE 264 1.000 -13.135 48.111 110.298 -99.200 -91.000 HIS 271 0.900 -12.037 40.029 89.616 -99.200 -91.000 TYR 298 0.840 6.252 56.620 120.911 -99.200 -91.000 PHE 306 1.000 16.477 57.862 106.313 -99.200 -91.000 TRP 309 1.040 6.380 56.962 112.477 -99.200 -91.000 TRP6 309 1.020 4.144 57.631 112.834 -99.200 -91.000 TRP 318 1.040 9.749 48.378 123.590 -99.200 -91.000 TRP6 318 1.020 9.295 50.669 123.919 -99.200 -91.000 TYR 334 0.840 17.777 56.948 110.748 -99.200 -91.000 PHE 352 1.000 17.163 36.982 117.688 -99.200 -91.000 PHE 365 1.000 20.751 36.673 120.373 -99.200 -91.000 TYR 366 0.840 21.276 44.765 116.100 -99.200 -91.000 TRP 368 1.040 21.420 50.430 126.865 -99.200 -91.000 TRP6 368 1.020 22.706 52.221 127.716 -99.200 -91.000 HIS 375 0.900 21.827 50.131 102.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r46A1 LEU 32 HA 0.05 -0.12 -0.02 -0.75 4.35 3.52 1r46A1 LEU 32 HB2 0.21 -0.16 -0.62 -0.04 1.64 1.04 1r46A1 LEU 32 HB3 0.14 0.01 -0.29 -0.04 1.64 1.46 1r46A1 LEU 32 HG 0.10 -0.08 -0.32 -0.04 1.64 1.29 1r46A1 LEU 32 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.74 1r46A1 LEU 32 HD23 0.24 0.03 -0.11 -0.04 0.89 1.01 1r46A1 ASP 33 H 0.00 0.12 0.02 -0.55 8.40 7.99 1r46A1 ASP 33 HA 0.02 0.12 0.61 -0.75 4.63 4.63 1r46A1 ASP 33 HB2 -0.01 0.10 0.12 -0.04 2.71 2.87 1r46A1 ASP 33 HB3 -0.01 -0.04 0.23 -0.04 2.70 2.84 1r46A1 ASN 34 H 0.05 0.53 0.17 -0.55 8.53 8.73 1r46A1 ASN 34 HA 0.04 0.18 0.80 -0.75 4.76 5.02 1r46A1 ASN 34 HB2 0.05 -0.02 0.11 -0.04 2.88 2.99 1r46A1 ASN 34 HB3 0.05 0.01 -0.13 -0.04 2.79 2.68 1r46A1 ASN 34 HD21 0.11 -0.07 -0.02 -0.04 7.03 7.01 1r46A1 ASN 34 HD22 0.09 -0.02 -0.09 -0.04 7.74 7.68 1r46A1 GLY 35 H 0.04 0.12 -0.14 -0.55 8.43 7.91 1r46A1 GLY 35 HA2 0.05 0.02 0.26 -0.51 4.01 3.83 1r46A1 GLY 35 HA3 0.05 0.05 0.36 -0.51 4.01 3.96 1r46A1 LEU 36 H 0.08 0.08 -0.32 -0.55 8.37 7.67 1r46A1 LEU 36 HA 0.12 0.18 0.96 -0.75 4.35 4.85 1r46A1 LEU 36 HB2 0.11 0.01 -0.08 -0.04 1.64 1.64 1r46A1 LEU 36 HB3 0.14 -0.07 -0.03 -0.04 1.64 1.64 1r46A1 LEU 36 HG 0.09 0.20 -0.29 -0.04 1.64 1.60 1r46A1 LEU 36 HD13 0.12 -0.02 -0.31 -0.04 0.93 0.68 1r46A1 LEU 36 HD23 0.13 0.04 -0.02 -0.04 0.89 1.00 1r46A1 ALA 37 H 0.17 0.11 0.11 -0.55 8.40 8.24 1r46A1 ALA 37 HA 0.23 0.11 0.34 -0.75 4.34 4.27 1r46A1 ALA 37 HB3 0.42 0.07 0.06 -0.04 1.41 1.92 1r46A1 ARG 38 H 0.19 0.08 -0.12 -0.55 8.46 8.06 1r46A1 ARG 38 HA 0.23 0.06 0.48 -0.75 4.34 4.35 1r46A1 ARG 38 HB2 0.13 -0.00 -0.04 -0.04 1.90 1.95 1r46A1 ARG 38 HB3 0.13 0.04 0.10 -0.04 1.80 2.03 1r46A1 ARG 38 HG2 0.11 -0.00 -0.23 -0.04 1.67 1.51 1r46A1 ARG 38 HG3 0.08 -0.02 -0.08 -0.04 1.67 1.62 1r46A1 ARG 38 HD2 0.12 0.12 -0.58 -0.04 3.22 2.84 1r46A1 ARG 38 HD3 0.08 -0.19 -0.40 -0.04 3.22 2.67 1r46A1 THR 39 H 0.28 0.11 -0.58 -0.55 8.28 7.54 1r46A1 THR 39 HA 0.04 0.24 0.36 -0.75 4.39 4.28 1r46A1 THR 39 HB -0.10 0.10 -0.01 -0.04 4.32 4.26 1r46A1 THR 39 HG23 0.05 -0.02 -0.24 -0.04 1.22 0.98 1r46A1 PRO 40 HA -1.28 0.01 0.26 -0.51 4.44 2.92 1r46A1 PRO 40 HB2 -0.42 -0.03 -0.21 -0.04 2.28 1.57 1r46A1 PRO 40 HB3 -0.67 -0.01 -0.53 -0.04 2.02 0.78 1r46A1 PRO 40 HG2 -0.61 0.15 -0.06 -0.04 2.03 1.47 1r46A1 PRO 40 HG3 -1.79 0.09 -0.16 -0.04 2.03 0.13 1r46A1 PRO 40 HD2 -0.44 0.11 0.09 -0.04 3.68 3.41 1r46A1 PRO 40 HD3 -0.94 0.16 0.03 -0.04 3.65 2.86 1r46A1 THR 41 H -0.25 0.07 0.07 -0.55 8.28 7.63 1r46A1 THR 41 HA -0.00 0.14 0.48 -0.75 4.39 4.26 1r46A1 THR 41 HB 0.21 -0.09 -0.08 -0.04 4.32 4.32 1r46A1 THR 41 HG23 -0.09 -0.01 -0.19 -0.04 1.22 0.89 1r46A1 MET 42 H 0.05 0.22 0.16 -0.55 8.47 8.35 1r46A1 MET 42 HA 0.09 0.34 1.06 -0.75 4.52 5.26 1r46A1 MET 42 HB2 -0.08 0.19 0.02 -0.04 2.15 2.24 1r46A1 MET 42 HB3 -0.35 -0.07 -0.13 -0.04 2.03 1.44 1r46A1 MET 42 HG2 -0.11 -0.05 -0.15 -0.04 2.63 2.28 1r46A1 MET 42 HG3 -0.10 0.13 -0.43 -0.04 2.56 2.12 1r46A1 MET 42 HE3 -0.77 -0.05 -0.13 -0.04 2.10 1.11 1r46A1 GLY 43 H -0.10 0.82 0.38 -0.55 8.43 8.99 1r46A1 GLY 43 HA2 0.10 -0.05 0.66 -0.51 4.01 4.22 1r46A1 GLY 43 HA3 -0.40 0.03 0.45 -0.51 4.01 3.58 1r46A1 TRP 44 H 0.04 0.60 0.36 -0.55 7.97 8.43 1r46A1 TRP 44 HA -0.08 0.13 0.83 -0.75 4.62 4.74 1r46A1 TRP 44 HB2 -0.16 0.06 -0.18 -0.04 3.23 2.90 1r46A1 TRP 44 HB3 -0.01 -0.05 0.06 -0.04 3.23 3.19 1r46A1 TRP 44 HD1 -0.35 0.01 -0.10 -0.04 7.22 6.74 1r46A1 TRP 44 HE1 -0.15 0.10 -0.01 -0.04 10.20 10.10 1r46A1 TRP 44 HE3 0.22 -0.01 -0.30 -0.04 7.59 7.45 1r46A1 TRP 44 HZ2 0.32 0.14 -0.03 -0.04 7.44 7.82 1r46A1 TRP 44 HZ3 0.23 -0.03 -0.11 -0.04 7.13 7.18 1r46A1 TRP 44 HH2 -0.01 0.01 -0.08 -0.04 7.19 7.07 1r46A1 LEU 45 H -0.75 0.91 0.25 -0.55 8.37 8.23 1r46A1 LEU 45 HA 0.03 0.37 0.92 -0.75 4.35 4.92 1r46A1 LEU 45 HB2 0.28 0.03 -0.27 -0.04 1.64 1.64 1r46A1 LEU 45 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 1r46A1 LEU 45 HG 0.20 0.10 -0.16 -0.04 1.64 1.73 1r46A1 LEU 45 HD13 0.16 0.00 -0.14 -0.04 0.93 0.91 1r46A1 LEU 45 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1r46A1 HIS 46 H 0.08 0.32 0.19 -0.55 8.41 8.45 1r46A1 HIS 46 HA -0.69 0.10 0.39 -0.75 4.63 3.67 1r46A1 HIS 46 HB2 0.32 0.05 0.07 -0.04 3.26 3.66 1r46A1 HIS 46 HB3 0.41 0.05 0.10 -0.04 3.20 3.71 1r46A1 HIS 46 HD2 0.26 -0.01 -0.32 -0.04 6.97 6.85 1r46A1 HIS 46 HE1 0.38 0.20 -0.30 -0.04 7.75 7.99 1r46A1 TRP 47 H -0.14 0.06 -0.30 -0.55 7.97 7.04 1r46A1 TRP 47 HA -0.23 0.12 0.21 -0.75 4.62 3.97 1r46A1 TRP 47 HB2 -0.21 -0.03 0.08 -0.04 3.23 3.03 1r46A1 TRP 47 HB3 -0.12 -0.05 0.12 -0.04 3.23 3.13 1r46A1 TRP 47 HD1 -0.03 0.00 -0.03 -0.04 7.22 7.12 1r46A1 TRP 47 HE1 -0.00 0.02 -0.05 -0.04 10.20 10.12 1r46A1 TRP 47 HE3 -0.15 0.03 -0.08 -0.04 7.59 7.35 1r46A1 TRP 47 HZ2 0.03 0.04 -0.06 -0.04 7.44 7.40 1r46A1 TRP 47 HZ3 0.10 0.16 -0.34 -0.04 7.13 7.01 1r46A1 TRP 47 HH2 0.06 0.04 -0.11 -0.04 7.19 7.13 1r46A1 GLU 48 H 0.04 0.13 0.01 -0.55 8.60 8.23 1r46A1 GLU 48 HA -0.37 0.03 0.36 -0.75 4.29 3.55 1r46A1 GLU 48 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1r46A1 GLU 48 HB3 -0.11 0.07 0.03 -0.04 1.99 1.94 1r46A1 GLU 48 HG2 -0.06 0.05 0.09 -0.04 2.34 2.39 1r46A1 GLU 48 HG3 -0.03 0.01 -0.13 -0.04 2.34 2.15 1r46A1 ARG 49 H -0.23 0.07 -0.33 -0.55 8.46 7.42 1r46A1 ARG 49 HA -0.24 0.06 0.49 -0.75 4.34 3.89 1r46A1 ARG 49 HB2 -0.25 0.12 -0.50 -0.04 1.90 1.22 1r46A1 ARG 49 HB3 -0.41 0.04 -0.18 -0.04 1.80 1.21 1r46A1 ARG 49 HG2 -0.41 -0.19 -0.35 -0.04 1.67 0.68 1r46A1 ARG 49 HG3 -1.25 0.07 -0.26 -0.04 1.67 0.20 1r46A1 ARG 49 HD2 -0.17 0.05 0.10 -0.04 3.22 3.16 1r46A1 ARG 49 HD3 -0.17 0.03 0.02 -0.04 3.22 3.07 1r46A1 PHE 50 H -0.04 0.60 0.03 -0.55 8.34 8.38 1r46A1 PHE 50 HA -0.05 0.14 0.92 -0.75 4.62 4.88 1r46A1 PHE 50 HB2 0.19 0.03 0.04 -0.04 3.15 3.37 1r46A1 PHE 50 HB3 0.03 0.05 0.08 -0.04 3.06 3.18 1r46A1 PHE 50 HD2 0.10 0.01 0.03 -0.04 7.28 7.37 1r46A1 PHE 50 HE2 0.27 0.00 -0.08 -0.04 7.38 7.54 1r46A1 PHE 50 HZ 0.03 -0.09 -0.07 -0.04 7.32 7.14 1r46A1 MET 51 H -0.40 1.01 0.20 -0.55 8.47 8.74 1r46A1 MET 51 HA -1.93 -0.08 0.29 -0.75 4.52 2.05 1r46A1 MET 51 HB2 -0.26 0.11 -0.15 -0.04 2.15 1.80 1r46A1 MET 51 HB3 -0.61 -0.12 0.12 -0.04 2.03 1.38 1r46A1 MET 51 HG2 -0.84 0.00 -0.04 -0.04 2.63 1.71 1r46A1 MET 51 HG3 -0.37 0.09 -0.31 -0.04 2.56 1.92 1r46A1 MET 51 HE3 -0.18 -0.02 -0.03 -0.04 2.10 1.83 1r46A1 CYS 52 H -0.13 0.09 0.07 -0.55 8.50 7.98 1r46A1 CYS 52 HA 0.27 0.25 0.86 -0.75 4.58 5.20 1r46A1 CYS 52 HB2 0.53 -0.07 -0.08 -0.04 2.97 3.31 1r46A1 CYS 52 HB3 0.23 -0.02 0.19 -0.04 2.97 3.33 1r46A1 ASN 53 H 0.10 0.39 -0.02 -0.55 8.53 8.46 1r46A1 ASN 53 HA 0.06 0.02 0.75 -0.75 4.76 4.83 1r46A1 ASN 53 HB2 0.07 0.17 0.01 -0.04 2.88 3.09 1r46A1 ASN 53 HB3 0.06 0.14 0.07 -0.04 2.79 3.01 1r46A1 ASN 53 HD21 0.04 -0.04 -0.08 -0.04 7.03 6.90 1r46A1 ASN 53 HD22 0.06 0.10 -0.08 -0.04 7.74 7.77 1r46A1 LEU 54 H 0.06 0.06 0.21 -0.55 8.37 8.15 1r46A1 LEU 54 HA 0.04 0.26 0.96 -0.75 4.35 4.86 1r46A1 LEU 54 HB2 0.08 -0.01 0.03 -0.04 1.64 1.70 1r46A1 LEU 54 HB3 0.07 -0.02 0.11 -0.04 1.64 1.76 1r46A1 LEU 54 HG 0.11 0.14 -0.20 -0.04 1.64 1.65 1r46A1 LEU 54 HD13 0.15 -0.08 -0.28 -0.04 0.93 0.68 1r46A1 LEU 54 HD23 0.21 -0.01 -0.02 -0.04 0.89 1.03 1r46A1 ASP 55 H 0.03 0.07 0.09 -0.55 8.40 8.04 1r46A1 ASP 55 HA 0.02 0.11 0.58 -0.75 4.63 4.58 1r46A1 ASP 55 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 1r46A1 ASP 55 HB3 0.02 0.06 0.22 -0.04 2.70 2.95 1r46A1 CYS 56 H 0.00 0.47 0.21 -0.55 8.50 8.63 1r46A1 CYS 56 HA -0.02 0.19 0.18 -0.75 4.58 4.18 1r46A1 CYS 56 HB2 -0.02 0.00 -0.01 -0.04 2.97 2.90 1r46A1 CYS 56 HB3 -0.04 0.03 0.06 -0.04 2.97 2.98 1r46A1 GLN 57 H -0.00 -0.06 -0.46 -0.55 8.47 7.40 1r46A1 GLN 57 HA -0.01 0.20 0.63 -0.75 4.36 4.42 1r46A1 GLN 57 HB2 0.00 -0.11 0.10 -0.04 2.15 2.11 1r46A1 GLN 57 HB3 -0.00 0.06 -0.02 -0.04 2.02 2.02 1r46A1 GLN 57 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.30 1r46A1 GLN 57 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 1r46A1 GLN 57 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 1r46A1 GLN 57 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 1r46A1 GLU 58 H 0.00 0.01 -0.05 -0.55 8.60 8.01 1r46A1 GLU 58 HA -0.00 0.22 0.65 -0.75 4.29 4.41 1r46A1 GLU 58 HB2 0.00 -0.04 0.06 -0.04 2.09 2.08 1r46A1 GLU 58 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 1r46A1 GLU 58 HG2 0.00 0.06 -0.02 -0.04 2.34 2.35 1r46A1 GLU 58 HG3 0.00 -0.08 -0.08 -0.04 2.34 2.14 1r46A1 GLU 59 H -0.00 0.22 -0.36 -0.55 8.60 7.91 1r46A1 GLU 59 HA 0.01 0.16 0.72 -0.75 4.29 4.42 1r46A1 GLU 59 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 1r46A1 GLU 59 HB3 0.02 -0.14 0.09 -0.04 1.99 1.92 1r46A1 GLU 59 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1r46A1 GLU 59 HG3 0.01 0.36 -0.13 -0.04 2.34 2.54 1r46A1 PRO 60 HA -0.04 0.08 0.52 -0.51 4.44 4.49 1r46A1 PRO 60 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.19 1r46A1 PRO 60 HB3 -0.03 0.20 0.06 -0.04 2.02 2.21 1r46A1 PRO 60 HG2 -0.02 -0.05 0.04 -0.04 2.03 1.96 1r46A1 PRO 60 HG3 -0.01 0.10 -0.00 -0.04 2.03 2.07 1r46A1 PRO 60 HD2 -0.00 0.13 0.00 -0.04 3.68 3.77 1r46A1 PRO 60 HD3 -0.01 0.27 -0.31 -0.04 3.65 3.55 1r46A1 ASP 61 H -0.01 0.13 -0.10 -0.55 8.40 7.87 1r46A1 ASP 61 HA -0.07 0.18 0.52 -0.75 4.63 4.50 1r46A1 ASP 61 HB2 0.02 -0.01 -0.00 -0.04 2.71 2.68 1r46A1 ASP 61 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 1r46A1 SER 62 H 0.01 0.04 -0.33 -0.55 8.46 7.63 1r46A1 SER 62 HA 0.19 0.17 0.70 -0.75 4.49 4.79 1r46A1 SER 62 HB2 0.07 -0.03 -0.03 -0.04 3.95 3.92 1r46A1 SER 62 HB3 0.17 0.03 -0.02 -0.04 3.93 4.07 1r46A1 CYS 63 H -0.04 -0.02 -0.40 -0.55 8.50 7.49 1r46A1 CYS 63 HA -0.02 -0.01 0.21 -0.75 4.58 4.00 1r46A1 CYS 63 HB2 -0.03 0.03 -0.23 -0.04 2.97 2.70 1r46A1 CYS 63 HB3 -0.06 0.08 0.12 -0.04 2.97 3.07 1r46A1 ILE 64 H -0.03 0.50 0.24 -0.55 8.25 8.42 1r46A1 ILE 64 HA -0.21 0.00 0.51 -0.75 4.18 3.72 1r46A1 ILE 64 HB 0.08 0.06 0.29 -0.04 1.89 2.28 1r46A1 ILE 64 HG12 -0.15 -0.02 0.03 -0.04 1.49 1.30 1r46A1 ILE 64 HG13 0.01 0.05 0.24 -0.04 1.21 1.48 1r46A1 ILE 64 HG23 0.18 -0.03 -0.12 -0.04 0.93 0.93 1r46A1 ILE 64 HD13 0.15 0.09 0.11 -0.04 0.88 1.18 1r46A1 SER 65 H -0.22 0.22 0.32 -0.55 8.46 8.24 1r46A1 SER 65 HA -0.81 0.28 0.90 -0.75 4.49 4.10 1r46A1 SER 65 HB2 -0.34 0.09 0.19 -0.04 3.95 3.85 1r46A1 SER 65 HB3 -0.23 0.07 -0.16 -0.04 3.93 3.57 1r46A1 GLU 66 H -1.07 0.72 0.36 -0.55 8.60 8.06 1r46A1 GLU 66 HA 0.18 0.00 0.30 -0.75 4.29 4.02 1r46A1 GLU 66 HB2 0.08 0.02 0.07 -0.04 2.09 2.22 1r46A1 GLU 66 HB3 0.09 -0.00 0.16 -0.04 1.99 2.20 1r46A1 GLU 66 HG2 -0.27 0.15 0.07 -0.04 2.34 2.25 1r46A1 GLU 66 HG3 -0.11 0.04 -0.23 -0.04 2.34 2.00 1r46A1 LYS 67 H -0.20 0.03 -0.78 -0.55 8.42 6.92 1r46A1 LYS 67 HA -0.08 0.11 0.46 -0.75 4.32 4.05 1r46A1 LYS 67 HB2 -0.14 0.03 0.04 -0.04 1.87 1.75 1r46A1 LYS 67 HB3 -0.10 0.03 -0.01 -0.04 1.79 1.66 1r46A1 LYS 67 HG2 -0.09 0.03 -0.02 -0.04 1.46 1.34 1r46A1 LYS 67 HG3 -0.11 -0.04 -0.07 -0.04 1.46 1.19 1r46A1 LYS 67 HD2 -0.13 0.04 -0.01 -0.04 1.69 1.55 1r46A1 LYS 67 HD3 -0.18 -0.06 0.00 -0.04 1.68 1.40 1r46A1 LYS 67 HE2 -0.11 0.02 0.00 -0.04 2.99 2.86 1r46A1 LYS 67 HE3 -0.12 0.04 -0.01 -0.04 2.99 2.86 1r46A1 LEU 68 H -0.19 0.34 0.08 -0.55 8.37 8.07 1r46A1 LEU 68 HA -0.26 0.07 0.40 -0.75 4.35 3.81 1r46A1 LEU 68 HB2 -0.37 0.21 0.19 -0.04 1.64 1.62 1r46A1 LEU 68 HB3 -0.49 -0.05 0.27 -0.04 1.64 1.32 1r46A1 LEU 68 HG -0.80 -0.08 -0.26 -0.04 1.64 0.46 1r46A1 LEU 68 HD13 -0.53 0.02 -0.00 -0.04 0.93 0.38 1r46A1 LEU 68 HD23 -0.95 0.03 -0.11 -0.04 0.89 -0.18 1r46A1 PHE 69 H -0.14 0.27 -0.07 -0.55 8.34 7.85 1r46A1 PHE 69 HA -0.13 -0.01 0.33 -0.75 4.62 4.06 1r46A1 PHE 69 HB2 0.06 0.05 -0.02 -0.04 3.15 3.19 1r46A1 PHE 69 HB3 0.05 0.05 -0.08 -0.04 3.06 3.03 1r46A1 PHE 69 HD2 0.17 0.03 -0.18 -0.04 7.28 7.26 1r46A1 PHE 69 HE2 0.43 0.04 -0.14 -0.04 7.38 7.67 1r46A1 PHE 69 HZ 0.11 -0.06 -0.02 -0.04 7.32 7.31 1r46A1 MET 70 H 0.07 0.32 -0.61 -0.55 8.47 7.70 1r46A1 MET 70 HA 0.20 0.00 0.29 -0.75 4.52 4.25 1r46A1 MET 70 HB2 -0.01 0.33 0.23 -0.04 2.15 2.66 1r46A1 MET 70 HB3 -0.05 0.09 0.10 -0.04 2.03 2.14 1r46A1 MET 70 HG2 -0.21 -0.02 0.11 -0.04 2.63 2.47 1r46A1 MET 70 HG3 -0.28 -0.03 0.03 -0.04 2.56 2.24 1r46A1 MET 70 HE3 -0.12 0.00 -0.07 -0.04 2.10 1.87 1r46A1 GLU 71 H -0.08 0.50 -0.41 -0.55 8.60 8.07 1r46A1 GLU 71 HA -0.02 0.08 0.66 -0.75 4.29 4.25 1r46A1 GLU 71 HB2 -0.10 0.11 0.14 -0.04 2.09 2.20 1r46A1 GLU 71 HB3 -0.16 0.00 0.20 -0.04 1.99 1.99 1r46A1 GLU 71 HG2 -0.09 -0.06 -0.13 -0.04 2.34 2.02 1r46A1 GLU 71 HG3 -0.05 -0.00 0.03 -0.04 2.34 2.27 1r46A1 MET 72 H -0.25 0.48 0.10 -0.55 8.47 8.26 1r46A1 MET 72 HA -0.32 -0.05 0.29 -0.75 4.52 3.69 1r46A1 MET 72 HB2 -0.49 0.08 0.05 -0.04 2.15 1.75 1r46A1 MET 72 HB3 -0.94 -0.03 -0.06 -0.04 2.03 0.97 1r46A1 MET 72 HG2 -0.47 0.10 0.02 -0.04 2.63 2.24 1r46A1 MET 72 HG3 -1.00 -0.02 -0.09 -0.04 2.56 1.40 1r46A1 MET 72 HE3 -0.05 -0.00 -0.02 -0.04 2.10 1.99 1r46A1 ALA 73 H -0.08 0.60 -0.40 -0.55 8.40 7.97 1r46A1 ALA 73 HA -0.09 -0.01 0.29 -0.75 4.34 3.78 1r46A1 ALA 73 HB3 0.00 0.03 -0.05 -0.04 1.41 1.36 1r46A1 GLU 74 H 0.03 0.34 -0.21 -0.55 8.60 8.22 1r46A1 GLU 74 HA 0.01 0.06 0.40 -0.75 4.29 4.00 1r46A1 GLU 74 HB2 0.08 0.16 0.27 -0.04 2.09 2.56 1r46A1 GLU 74 HB3 0.02 -0.06 0.08 -0.04 1.99 2.00 1r46A1 GLU 74 HG2 0.14 0.02 0.07 -0.04 2.34 2.54 1r46A1 GLU 74 HG3 0.08 -0.04 0.05 -0.04 2.34 2.39 1r46A1 LEU 75 H -0.03 0.45 -0.17 -0.55 8.37 8.07 1r46A1 LEU 75 HA 0.05 -0.05 0.42 -0.75 4.35 4.02 1r46A1 LEU 75 HB2 -0.09 0.15 0.11 -0.04 1.64 1.77 1r46A1 LEU 75 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.57 1r46A1 LEU 75 HG 0.02 -0.01 -0.00 -0.04 1.64 1.61 1r46A1 LEU 75 HD13 -0.03 0.04 -0.09 -0.04 0.93 0.80 1r46A1 LEU 75 HD23 -0.07 0.05 -0.29 -0.04 0.89 0.54 1r46A1 MET 76 H -0.04 0.72 -0.04 -0.55 8.47 8.56 1r46A1 MET 76 HA 0.39 -0.07 0.26 -0.75 4.52 4.34 1r46A1 MET 76 HB2 -0.00 0.22 -0.01 -0.04 2.15 2.31 1r46A1 MET 76 HB3 0.11 0.00 -0.09 -0.04 2.03 2.01 1r46A1 MET 76 HG2 -0.27 -0.10 -0.09 -0.04 2.63 2.13 1r46A1 MET 76 HG3 -0.25 0.28 -0.07 -0.04 2.56 2.48 1r46A1 MET 76 HE3 0.08 0.03 -0.38 -0.04 2.10 1.78 1r46A1 VAL 77 H 0.05 0.34 -0.81 -0.55 8.24 7.27 1r46A1 VAL 77 HA 0.05 -0.01 0.71 -0.75 4.13 4.13 1r46A1 VAL 77 HB 0.00 0.15 0.19 -0.04 2.12 2.43 1r46A1 VAL 77 HG13 -0.00 -0.02 0.04 -0.04 0.97 0.95 1r46A1 VAL 77 HG23 -0.03 0.07 0.03 -0.04 0.95 0.99 1r46A1 SER 78 H 0.05 0.30 0.24 -0.55 8.46 8.51 1r46A1 SER 78 HA 0.01 0.02 0.44 -0.75 4.49 4.21 1r46A1 SER 78 HB2 0.06 -0.11 0.31 -0.04 3.95 4.17 1r46A1 SER 78 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 1r46A1 GLU 79 H 0.09 0.24 0.05 -0.55 8.60 8.43 1r46A1 GLU 79 HA -0.08 0.11 0.51 -0.75 4.29 4.08 1r46A1 GLU 79 HB2 0.04 -0.00 0.03 -0.04 2.09 2.11 1r46A1 GLU 79 HB3 -0.21 -0.01 0.15 -0.04 1.99 1.88 1r46A1 GLU 79 HG2 0.07 -0.04 0.03 -0.04 2.34 2.36 1r46A1 GLU 79 HG3 0.10 0.01 0.02 -0.04 2.34 2.43 1r46A1 GLY 80 H -0.05 0.51 -1.07 -0.55 8.43 7.27 1r46A1 GLY 80 HA2 -0.04 0.07 0.28 -0.51 4.01 3.81 1r46A1 GLY 80 HA3 -0.14 0.02 0.31 -0.51 4.01 3.69 1r46A1 TRP 81 H 0.13 0.34 -0.17 -0.55 7.97 7.72 1r46A1 TRP 81 HA 0.13 0.08 0.51 -0.75 4.62 4.59 1r46A1 TRP 81 HB2 0.01 0.07 0.16 -0.04 3.23 3.43 1r46A1 TRP 81 HB3 0.08 -0.05 -0.03 -0.04 3.23 3.20 1r46A1 TRP 81 HD1 -0.05 0.03 -0.32 -0.04 7.22 6.85 1r46A1 TRP 81 HE1 -0.04 -0.01 -0.11 -0.04 10.20 10.00 1r46A1 TRP 81 HE3 -0.08 0.02 -0.05 -0.04 7.59 7.44 1r46A1 TRP 81 HZ2 -0.02 -0.04 -0.09 -0.04 7.44 7.24 1r46A1 TRP 81 HZ3 -0.10 0.00 -0.19 -0.04 7.13 6.80 1r46A1 TRP 81 HH2 -0.03 -0.09 -0.10 -0.04 7.19 6.94 1r46A1 LYS 82 H 0.19 0.49 0.13 -0.55 8.42 8.67 1r46A1 LYS 82 HA 0.15 0.51 0.43 -0.75 4.32 4.66 1r46A1 LYS 82 HB2 0.09 0.02 0.02 -0.04 1.87 1.96 1r46A1 LYS 82 HB3 0.06 -0.11 0.10 -0.04 1.79 1.80 1r46A1 LYS 82 HG2 0.04 -0.02 -0.13 -0.04 1.46 1.31 1r46A1 LYS 82 HG3 0.05 0.04 -0.00 -0.04 1.46 1.51 1r46A1 LYS 82 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1r46A1 LYS 82 HD3 0.02 -0.07 0.01 -0.04 1.68 1.60 1r46A1 LYS 82 HE2 -0.00 0.19 -0.06 -0.04 2.99 3.08 1r46A1 LYS 82 HE3 -0.01 0.04 0.09 -0.04 2.99 3.08 1r46A1 ASP 83 H 0.04 0.00 -0.26 -0.55 8.40 7.64 1r46A1 ASP 83 HA 0.02 0.04 0.25 -0.75 4.63 4.18 1r46A1 ASP 83 HB2 -0.03 0.09 0.07 -0.04 2.71 2.79 1r46A1 ASP 83 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.62 1r46A1 ALA 84 H 0.06 0.19 -0.55 -0.55 8.40 7.54 1r46A1 ALA 84 HA -0.00 0.03 0.51 -0.75 4.34 4.13 1r46A1 ALA 84 HB3 0.10 -0.00 0.13 -0.04 1.41 1.60 1r46A1 GLY 85 H 0.09 0.42 -0.16 -0.55 8.43 8.22 1r46A1 GLY 85 HA2 -0.04 0.03 0.25 -0.51 4.01 3.73 1r46A1 GLY 85 HA3 -0.19 0.06 0.56 -0.51 4.01 3.93 1r46A1 TYR 86 H 0.08 0.20 0.09 -0.55 8.29 8.10 1r46A1 TYR 86 HA 0.09 -0.01 0.22 -0.75 4.56 4.10 1r46A1 TYR 86 HB2 0.23 -0.00 -0.06 -0.04 3.06 3.19 1r46A1 TYR 86 HB3 0.09 -0.09 -0.16 -0.04 2.98 2.78 1r46A1 TYR 86 HD2 0.25 0.07 0.06 -0.04 7.15 7.49 1r46A1 TYR 86 HE2 0.23 0.04 -0.08 -0.04 6.85 6.99 1r46A1 GLU 87 H 0.20 0.46 0.41 -0.55 8.60 9.12 1r46A1 GLU 87 HA 0.07 0.15 0.82 -0.75 4.29 4.58 1r46A1 GLU 87 HB2 0.07 0.12 -0.14 -0.04 2.09 2.10 1r46A1 GLU 87 HB3 0.16 0.04 0.12 -0.04 1.99 2.26 1r46A1 GLU 87 HG2 -0.26 -0.12 -0.09 -0.04 2.34 1.82 1r46A1 GLU 87 HG3 -0.06 0.09 0.13 -0.04 2.34 2.46 1r46A1 TYR 88 H 0.24 0.27 0.44 -0.55 8.29 8.69 1r46A1 TYR 88 HA 0.04 0.26 1.00 -0.75 4.56 5.11 1r46A1 TYR 88 HB2 -0.15 0.01 0.01 -0.04 3.06 2.89 1r46A1 TYR 88 HB3 -0.00 -0.07 -0.18 -0.04 2.98 2.68 1r46A1 TYR 88 HD2 0.08 -0.00 -0.15 -0.04 7.15 7.03 1r46A1 TYR 88 HE2 0.10 0.10 -0.12 -0.04 6.85 6.90 1r46A1 LEU 89 H 0.05 0.83 0.31 -0.55 8.37 9.02 1r46A1 LEU 89 HA 0.27 0.06 0.80 -0.75 4.35 4.73 1r46A1 LEU 89 HB2 0.05 0.06 -0.04 -0.04 1.64 1.67 1r46A1 LEU 89 HB3 0.05 0.01 0.15 -0.04 1.64 1.82 1r46A1 LEU 89 HG 0.29 -0.07 -0.18 -0.04 1.64 1.63 1r46A1 LEU 89 HD13 0.15 0.00 -0.09 -0.04 0.93 0.95 1r46A1 LEU 89 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 1r46A1 CYS 90 H 0.35 0.77 0.28 -0.55 8.50 9.35 1r46A1 CYS 90 HA 0.15 0.17 1.21 -0.75 4.58 5.36 1r46A1 CYS 90 HB2 0.31 -0.02 -0.03 -0.04 2.97 3.18 1r46A1 CYS 90 HB3 0.25 -0.02 -0.23 -0.04 2.97 2.94 1r46A1 ILE 91 H 0.00 0.95 0.30 -0.55 8.25 8.96 1r46A1 ILE 91 HA 0.45 0.01 0.76 -0.75 4.18 4.65 1r46A1 ILE 91 HB -0.33 -0.06 0.25 -0.04 1.89 1.71 1r46A1 ILE 91 HG12 -1.56 -0.04 -0.08 -0.04 1.49 -0.24 1r46A1 ILE 91 HG13 -0.37 0.12 0.07 -0.04 1.21 0.99 1r46A1 ILE 91 HG23 0.06 0.05 -0.10 -0.04 0.93 0.91 1r46A1 ILE 91 HD13 -0.55 -0.01 -0.02 -0.04 0.88 0.26 1r46A1 ASP 92 H 0.60 0.07 0.10 -0.55 8.40 8.62 1r46A1 ASP 92 HA 0.25 0.16 0.53 -0.75 4.63 4.82 1r46A1 ASP 92 HB2 -0.17 -0.12 0.07 -0.04 2.71 2.45 1r46A1 ASP 92 HB3 -0.14 0.17 0.06 -0.04 2.70 2.75 1r46A1 ASP 93 H -0.74 0.05 0.09 -0.55 8.40 7.26 1r46A1 ASP 93 HA -0.37 0.04 0.36 -0.75 4.63 3.91 1r46A1 ASP 93 HB2 -1.52 -0.00 0.12 -0.04 2.71 1.27 1r46A1 ASP 93 HB3 -0.39 0.07 -0.02 -0.04 2.70 2.31 1r46A1 CYS 94 H -0.03 0.04 0.16 -0.55 8.50 8.12 1r46A1 CYS 94 HA -0.41 0.01 0.30 -0.75 4.58 3.73 1r46A1 CYS 94 HB2 0.32 0.44 0.35 -0.04 2.97 4.04 1r46A1 CYS 94 HB3 0.15 0.03 0.19 -0.04 2.97 3.30 1r46A1 TRP 95 H -0.23 -0.01 0.07 -0.55 7.97 7.25 1r46A1 TRP 95 HA 0.03 0.27 0.81 -0.75 4.62 4.97 1r46A1 TRP 95 HB2 -0.61 -0.05 0.04 -0.04 3.23 2.57 1r46A1 TRP 95 HB3 -0.06 0.11 -0.09 -0.04 3.23 3.15 1r46A1 TRP 95 HD1 0.12 0.23 -0.02 -0.04 7.22 7.51 1r46A1 TRP 95 HE1 0.30 0.44 0.06 -0.04 10.20 10.96 1r46A1 TRP 95 HE3 -0.43 -0.05 -0.20 -0.04 7.59 6.86 1r46A1 TRP 95 HZ2 0.41 0.10 -0.03 -0.04 7.44 7.89 1r46A1 TRP 95 HZ3 0.03 -0.12 -0.18 -0.04 7.13 6.83 1r46A1 TRP 95 HH2 0.62 -0.02 -0.15 -0.04 7.19 7.60 1r46A1 MET 96 H -1.12 -0.11 0.04 -0.55 8.47 6.73 1r46A1 MET 96 HA -0.81 0.10 0.81 -0.75 4.52 3.88 1r46A1 MET 96 HB2 -0.61 0.21 0.03 -0.04 2.15 1.73 1r46A1 MET 96 HB3 -1.93 -0.01 -0.00 -0.04 2.03 0.05 1r46A1 MET 96 HG2 -1.34 -0.22 0.09 -0.04 2.63 1.11 1r46A1 MET 96 HG3 -0.75 -0.03 -0.04 -0.04 2.56 1.71 1r46A1 MET 96 HE3 -0.06 0.02 -0.05 -0.04 2.10 1.97 1r46A1 ALA 97 H -0.24 0.81 0.30 -0.55 8.40 8.73 1r46A1 ALA 97 HA -0.03 0.09 0.74 -0.75 4.34 4.38 1r46A1 ALA 97 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.26 1r46A1 PRO 98 HA 0.16 0.01 0.37 -0.51 4.44 4.47 1r46A1 PRO 98 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 1r46A1 PRO 98 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1r46A1 PRO 98 HG2 0.07 0.03 0.10 -0.04 2.03 2.18 1r46A1 PRO 98 HG3 0.16 0.04 0.12 -0.04 2.03 2.30 1r46A1 PRO 98 HD2 0.06 0.11 0.20 -0.04 3.68 4.00 1r46A1 PRO 98 HD3 0.13 0.14 0.28 -0.04 3.65 4.16 1r46A1 GLN 99 H 0.02 0.17 -0.24 -0.55 8.47 7.87 1r46A1 GLN 99 HA -0.02 0.06 0.52 -0.75 4.36 4.16 1r46A1 GLN 99 HB2 -0.02 -0.05 0.15 -0.04 2.15 2.19 1r46A1 GLN 99 HB3 -0.01 0.10 -0.15 -0.04 2.02 1.93 1r46A1 GLN 99 HG2 0.00 0.25 -0.22 -0.04 2.40 2.39 1r46A1 GLN 99 HG3 -0.00 -0.04 -0.08 -0.04 2.39 2.23 1r46A1 GLN 99 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 1r46A1 GLN 99 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 1r46A1 ARG 100 H -0.07 0.07 0.11 -0.55 8.46 8.02 1r46A1 ARG 100 HA -0.05 0.07 0.36 -0.75 4.34 3.96 1r46A1 ARG 100 HB2 -0.03 -0.01 -0.06 -0.04 1.90 1.76 1r46A1 ARG 100 HB3 -0.07 0.01 -0.19 -0.04 1.80 1.50 1r46A1 ARG 100 HG2 -0.16 -0.16 0.10 -0.04 1.67 1.41 1r46A1 ARG 100 HG3 -0.16 -0.01 0.02 -0.04 1.67 1.48 1r46A1 ARG 100 HD2 -0.48 0.65 -0.05 -0.04 3.22 3.31 1r46A1 ARG 100 HD3 -0.28 -0.11 -0.44 -0.04 3.22 2.36 1r46A1 ASP 101 H -0.00 0.30 0.08 -0.55 8.40 8.23 1r46A1 ASP 101 HA 0.02 0.22 0.65 -0.75 4.63 4.77 1r46A1 ASP 101 HB2 0.04 -0.09 0.17 -0.04 2.71 2.79 1r46A1 ASP 101 HB3 0.05 0.11 0.01 -0.04 2.70 2.82 1r46A1 SER 102 H 0.02 0.15 0.14 -0.55 8.46 8.23 1r46A1 SER 102 HA 0.02 0.13 0.37 -0.75 4.49 4.25 1r46A1 SER 102 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 1r46A1 SER 102 HB3 0.02 0.04 0.13 -0.04 3.93 4.07 1r46A1 GLU 103 H 0.02 0.03 -0.11 -0.55 8.60 7.98 1r46A1 GLU 103 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1r46A1 GLU 103 HB2 0.02 -0.00 0.09 -0.04 2.09 2.15 1r46A1 GLU 103 HB3 0.01 -0.10 -0.01 -0.04 1.99 1.85 1r46A1 GLU 103 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 1r46A1 GLU 103 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 1r46A1 GLY 104 H 0.02 0.25 -0.63 -0.55 8.43 7.52 1r46A1 GLY 104 HA2 0.05 0.09 0.26 -0.51 4.01 3.90 1r46A1 GLY 104 HA3 0.08 0.18 0.77 -0.51 4.01 4.53 1r46A1 ARG 105 H -0.02 -0.06 -0.19 -0.55 8.46 7.64 1r46A1 ARG 105 HA -0.13 0.13 0.49 -0.75 4.34 4.08 1r46A1 ARG 105 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.82 1r46A1 ARG 105 HB3 -0.17 -0.00 0.13 -0.04 1.80 1.72 1r46A1 ARG 105 HG2 -0.16 0.06 -0.05 -0.04 1.67 1.48 1r46A1 ARG 105 HG3 -0.06 -0.01 -0.16 -0.04 1.67 1.41 1r46A1 ARG 105 HD2 -0.11 0.03 -0.00 -0.04 3.22 3.10 1r46A1 ARG 105 HD3 -0.07 0.04 -0.03 -0.04 3.22 3.12 1r46A1 LEU 106 H -0.19 0.09 0.11 -0.55 8.37 7.83 1r46A1 LEU 106 HA -0.06 0.15 0.57 -0.75 4.35 4.25 1r46A1 LEU 106 HB2 0.03 -0.03 0.01 -0.04 1.64 1.62 1r46A1 LEU 106 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 1r46A1 LEU 106 HG -0.19 -0.03 -0.04 -0.04 1.64 1.35 1r46A1 LEU 106 HD13 0.07 0.01 -0.02 -0.04 0.93 0.94 1r46A1 LEU 106 HD23 -0.08 0.05 -0.06 -0.04 0.89 0.76 1r46A1 GLN 107 H 0.01 0.24 0.09 -0.55 8.47 8.26 1r46A1 GLN 107 HA 0.41 0.06 0.58 -0.75 4.36 4.66 1r46A1 GLN 107 HB2 0.09 0.12 -0.12 -0.04 2.15 2.20 1r46A1 GLN 107 HB3 0.15 0.05 -0.01 -0.04 2.02 2.17 1r46A1 GLN 107 HG2 0.04 -0.13 -0.53 -0.04 2.40 1.74 1r46A1 GLN 107 HG3 0.02 0.00 -0.14 -0.04 2.39 2.23 1r46A1 GLN 107 HE21 0.02 -0.12 -0.11 -0.04 6.97 6.73 1r46A1 GLN 107 HE22 0.02 0.51 -0.01 -0.04 7.69 8.16 1r46A1 ALA 108 H 0.15 0.10 0.13 -0.55 8.40 8.24 1r46A1 ALA 108 HA 0.04 0.09 0.55 -0.75 4.34 4.27 1r46A1 ALA 108 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1r46A1 ASP 109 H 0.01 0.38 0.06 -0.55 8.40 8.30 1r46A1 ASP 109 HA 0.02 0.04 0.25 -0.75 4.63 4.19 1r46A1 ASP 109 HB2 0.01 0.25 -0.19 -0.04 2.71 2.73 1r46A1 ASP 109 HB3 0.25 -0.08 -0.00 -0.04 2.70 2.82 1r46A1 PRO 110 HA 0.04 0.18 0.35 -0.51 4.44 4.50 1r46A1 PRO 110 HB2 0.02 -0.04 0.08 -0.04 2.28 2.30 1r46A1 PRO 110 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1r46A1 PRO 110 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1r46A1 PRO 110 HG3 0.04 0.11 0.08 -0.04 2.03 2.21 1r46A1 PRO 110 HD2 0.04 0.03 0.21 -0.04 3.68 3.91 1r46A1 PRO 110 HD3 0.03 0.12 0.18 -0.04 3.65 3.94 1r46A1 GLN 111 H 0.03 0.07 -0.12 -0.55 8.47 7.90 1r46A1 GLN 111 HA -0.02 0.16 0.52 -0.75 4.36 4.26 1r46A1 GLN 111 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 1r46A1 GLN 111 HB3 -0.02 0.04 0.00 -0.04 2.02 2.01 1r46A1 GLN 111 HG2 0.01 0.02 0.02 -0.04 2.40 2.40 1r46A1 GLN 111 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 1r46A1 GLN 111 HE21 0.04 0.03 0.06 -0.04 6.97 7.06 1r46A1 GLN 111 HE22 0.03 0.03 0.04 -0.04 7.69 7.75 1r46A1 ARG 112 H 0.03 0.05 -0.16 -0.55 8.46 7.82 1r46A1 ARG 112 HA -0.17 0.16 0.72 -0.75 4.34 4.30 1r46A1 ARG 112 HB2 0.06 0.03 0.08 -0.04 1.90 2.03 1r46A1 ARG 112 HB3 -0.24 0.10 0.24 -0.04 1.80 1.87 1r46A1 ARG 112 HG2 -0.06 0.00 -0.08 -0.04 1.67 1.49 1r46A1 ARG 112 HG3 0.00 -0.14 -0.01 -0.04 1.67 1.48 1r46A1 ARG 112 HD2 -0.00 0.23 0.06 -0.04 3.22 3.47 1r46A1 ARG 112 HD3 0.01 -0.02 0.06 -0.04 3.22 3.22 1r46A1 PHE 113 H 0.09 0.41 -0.44 -0.55 8.34 7.85 1r46A1 PHE 113 HA -0.03 -0.01 0.66 -0.75 4.62 4.48 1r46A1 PHE 113 HB2 0.04 0.13 -0.04 -0.04 3.15 3.24 1r46A1 PHE 113 HB3 0.01 -0.16 0.11 -0.04 3.06 2.97 1r46A1 PHE 113 HD2 0.03 -0.04 -0.06 -0.04 7.28 7.17 1r46A1 PHE 113 HE2 0.08 0.08 -0.05 -0.04 7.38 7.45 1r46A1 PHE 113 HZ 0.28 -0.01 -0.20 -0.04 7.32 7.34 1r46A1 PRO 114 HA -0.03 0.17 0.49 -0.51 4.44 4.57 1r46A1 PRO 114 HB2 -0.27 0.00 -0.01 -0.04 2.28 1.95 1r46A1 PRO 114 HB3 -0.14 0.14 0.14 -0.04 2.02 2.13 1r46A1 PRO 114 HG2 -0.62 -0.17 0.06 -0.04 2.03 1.26 1r46A1 PRO 114 HG3 -0.34 0.07 0.02 -0.04 2.03 1.75 1r46A1 PRO 114 HD2 -0.18 0.02 -0.15 -0.04 3.68 3.33 1r46A1 PRO 114 HD3 -0.14 0.32 -0.22 -0.04 3.65 3.56 1r46A1 HIS 115 H -0.20 0.07 -0.15 -0.55 8.41 7.59 1r46A1 HIS 115 HA -0.00 0.17 0.57 -0.75 4.63 4.61 1r46A1 HIS 115 HB2 -0.01 -0.02 -0.02 -0.04 3.26 3.17 1r46A1 HIS 115 HB3 -0.02 0.02 0.10 -0.04 3.20 3.26 1r46A1 HIS 115 HD2 -0.05 0.01 -0.04 -0.04 6.97 6.85 1r46A1 HIS 115 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 1r46A1 GLY 116 H 0.07 0.18 -0.53 -0.55 8.43 7.60 1r46A1 GLY 116 HA2 -0.10 0.02 0.36 -0.51 4.01 3.78 1r46A1 GLY 116 HA3 -0.11 0.13 0.37 -0.51 4.01 3.88 1r46A1 ILE 117 H -0.62 0.13 0.13 -0.55 8.25 7.34 1r46A1 ILE 117 HA -0.27 0.02 0.28 -0.75 4.18 3.45 1r46A1 ILE 117 HB -1.35 0.04 0.07 -0.04 1.89 0.61 1r46A1 ILE 117 HG12 -0.90 -0.08 0.13 -0.04 1.49 0.60 1r46A1 ILE 117 HG13 -0.82 0.06 -0.01 -0.04 1.21 0.40 1r46A1 ILE 117 HG23 -0.22 0.03 -0.13 -0.04 0.93 0.57 1r46A1 ILE 117 HD13 -0.45 0.00 -0.01 -0.04 0.88 0.39 1r46A1 ARG 118 H -0.66 0.06 -0.07 -0.55 8.46 7.23 1r46A1 ARG 118 HA -0.01 0.48 0.49 -0.75 4.34 4.55 1r46A1 ARG 118 HB2 0.05 0.01 0.14 -0.04 1.90 2.06 1r46A1 ARG 118 HB3 -0.09 -0.09 0.10 -0.04 1.80 1.67 1r46A1 ARG 118 HG2 0.03 -0.01 -0.40 -0.04 1.67 1.25 1r46A1 ARG 118 HG3 0.09 0.15 0.00 -0.04 1.67 1.87 1r46A1 ARG 118 HD2 0.05 -0.06 -0.02 -0.04 3.22 3.16 1r46A1 ARG 118 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.19 1r46A1 GLN 119 H -0.07 0.23 -0.20 -0.55 8.47 7.88 1r46A1 GLN 119 HA 0.01 0.05 0.43 -0.75 4.36 4.10 1r46A1 GLN 119 HB2 0.01 0.23 0.04 -0.04 2.15 2.39 1r46A1 GLN 119 HB3 -0.01 -0.07 -0.02 -0.04 2.02 1.87 1r46A1 GLN 119 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.36 1r46A1 GLN 119 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 1r46A1 GLN 119 HE21 0.01 -0.07 0.08 -0.04 6.97 6.95 1r46A1 GLN 119 HE22 0.01 -0.05 0.08 -0.04 7.69 7.68 1r46A1 LEU 120 H -0.04 0.30 -0.24 -0.55 8.37 7.84 1r46A1 LEU 120 HA 0.06 -0.02 0.39 -0.75 4.35 4.04 1r46A1 LEU 120 HB2 0.03 -0.07 -0.01 -0.04 1.64 1.54 1r46A1 LEU 120 HB3 -0.08 0.07 0.17 -0.04 1.64 1.76 1r46A1 LEU 120 HG -0.01 0.04 -0.26 -0.04 1.64 1.37 1r46A1 LEU 120 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.96 1r46A1 LEU 120 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1r46A1 ALA 121 H -0.08 0.79 0.08 -0.55 8.40 8.64 1r46A1 ALA 121 HA -0.22 -0.11 0.31 -0.75 4.34 3.56 1r46A1 ALA 121 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 1r46A1 ASN 122 H 0.04 0.54 -0.42 -0.55 8.53 8.15 1r46A1 ASN 122 HA 0.18 -0.00 0.37 -0.75 4.76 4.56 1r46A1 ASN 122 HB2 0.08 0.05 0.16 -0.04 2.88 3.13 1r46A1 ASN 122 HB3 0.07 0.27 0.27 -0.04 2.79 3.36 1r46A1 ASN 122 HD21 0.06 -0.05 0.01 -0.04 7.03 7.00 1r46A1 ASN 122 HD22 0.08 0.04 0.04 -0.04 7.74 7.86 1r46A1 TYR 123 H 0.14 0.50 0.07 -0.55 8.29 8.45 1r46A1 TYR 123 HA 0.00 -0.05 0.33 -0.75 4.56 4.09 1r46A1 TYR 123 HB2 -0.01 -0.02 0.16 -0.04 3.06 3.15 1r46A1 TYR 123 HB3 -0.02 0.00 0.18 -0.04 2.98 3.10 1r46A1 TYR 123 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.05 1r46A1 TYR 123 HE2 -0.01 0.09 0.02 -0.04 6.85 6.91 1r46A1 VAL 124 H 0.01 0.44 -0.13 -0.55 8.24 8.02 1r46A1 VAL 124 HA -0.22 -0.08 0.24 -0.75 4.13 3.31 1r46A1 VAL 124 HB -0.35 0.24 0.05 -0.04 2.12 2.01 1r46A1 VAL 124 HG13 -0.15 -0.01 -0.45 -0.04 0.97 0.32 1r46A1 VAL 124 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 1r46A1 HIS 125 H -0.20 0.77 -0.13 -0.55 8.41 8.31 1r46A1 HIS 125 HA -0.06 0.21 0.42 -0.75 4.63 4.45 1r46A1 HIS 125 HB2 -0.01 0.12 0.25 -0.04 3.26 3.59 1r46A1 HIS 125 HB3 -0.02 -0.11 0.05 -0.04 3.20 3.08 1r46A1 HIS 125 HD2 -0.05 0.24 0.13 -0.04 6.97 7.25 1r46A1 HIS 125 HE1 0.03 0.42 0.14 -0.04 7.75 8.30 1r46A1 SER 126 H 0.04 0.80 0.10 -0.55 8.46 8.85 1r46A1 SER 126 HA 0.02 -0.08 0.39 -0.75 4.49 4.06 1r46A1 SER 126 HB2 0.06 -0.06 0.09 -0.04 3.95 3.99 1r46A1 SER 126 HB3 -0.04 0.12 0.18 -0.04 3.93 4.15 1r46A1 LYS 127 H -0.18 0.52 -0.53 -0.55 8.42 7.68 1r46A1 LYS 127 HA -0.10 0.09 0.79 -0.75 4.32 4.35 1r46A1 LYS 127 HB2 -0.29 0.07 0.05 -0.04 1.87 1.65 1r46A1 LYS 127 HB3 -0.17 -0.06 0.14 -0.04 1.79 1.66 1r46A1 LYS 127 HG2 -0.29 -0.02 -0.23 -0.04 1.46 0.88 1r46A1 LYS 127 HG3 -0.99 -0.01 -0.14 -0.04 1.46 0.28 1r46A1 LYS 127 HD2 -0.15 -0.07 -0.04 -0.04 1.69 1.39 1r46A1 LYS 127 HD3 -0.24 -0.04 -0.09 -0.04 1.68 1.27 1r46A1 LYS 127 HE2 -0.09 0.06 0.07 -0.04 2.99 3.00 1r46A1 LYS 127 HE3 -0.06 0.00 0.00 -0.04 2.99 2.90 1r46A1 GLY 128 H -0.03 0.85 -0.09 -0.55 8.43 8.62 1r46A1 GLY 128 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 1r46A1 GLY 128 HA3 -0.02 0.04 0.65 -0.51 4.01 4.17 1r46A1 LEU 129 H -0.07 0.30 -0.25 -0.55 8.37 7.81 1r46A1 LEU 129 HA -0.07 0.25 0.84 -0.75 4.35 4.62 1r46A1 LEU 129 HB2 -0.09 -0.06 -0.06 -0.04 1.64 1.39 1r46A1 LEU 129 HB3 -0.07 -0.07 0.08 -0.04 1.64 1.54 1r46A1 LEU 129 HG -0.05 0.10 -0.20 -0.04 1.64 1.45 1r46A1 LEU 129 HD13 -0.03 -0.06 -0.13 -0.04 0.93 0.67 1r46A1 LEU 129 HD23 0.01 0.02 -0.09 -0.04 0.89 0.78 1r46A1 LYS 130 H -0.20 0.48 0.34 -0.55 8.42 8.49 1r46A1 LYS 130 HA -0.05 0.20 0.87 -0.75 4.32 4.59 1r46A1 LYS 130 HB2 -0.99 -0.10 0.02 -0.04 1.87 0.75 1r46A1 LYS 130 HB3 -0.22 -0.00 0.02 -0.04 1.79 1.55 1r46A1 LYS 130 HG2 -0.08 0.13 -0.25 -0.04 1.46 1.22 1r46A1 LYS 130 HG3 -0.35 0.06 -0.13 -0.04 1.46 1.00 1r46A1 LYS 130 HD2 -0.57 -0.07 -0.05 -0.04 1.69 0.97 1r46A1 LYS 130 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 1r46A1 LYS 130 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.87 1r46A1 LYS 130 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 1r46A1 LEU 131 H -0.11 0.26 0.17 -0.55 8.37 8.14 1r46A1 LEU 131 HA -0.03 0.32 0.94 -0.75 4.35 4.83 1r46A1 LEU 131 HB2 -0.18 0.02 0.04 -0.04 1.64 1.48 1r46A1 LEU 131 HB3 -0.10 0.08 0.16 -0.04 1.64 1.74 1r46A1 LEU 131 HG -0.09 -0.00 -0.31 -0.04 1.64 1.19 1r46A1 LEU 131 HD13 -0.14 0.03 0.00 -0.04 0.93 0.77 1r46A1 LEU 131 HD23 -0.12 -0.02 -0.12 -0.04 0.89 0.59 1r46A1 GLY 132 H 0.06 0.66 0.46 -0.55 8.43 9.06 1r46A1 GLY 132 HA2 0.10 0.23 1.08 -0.51 4.01 4.91 1r46A1 GLY 132 HA3 0.18 -0.04 0.22 -0.51 4.01 3.86 1r46A1 ILE 133 H -0.04 0.76 0.44 -0.55 8.25 8.86 1r46A1 ILE 133 HA -0.22 0.18 1.11 -0.75 4.18 4.49 1r46A1 ILE 133 HB -0.28 -0.01 -0.15 -0.04 1.89 1.41 1r46A1 ILE 133 HG12 -0.72 -0.04 -0.04 -0.04 1.49 0.65 1r46A1 ILE 133 HG13 -0.57 0.15 0.06 -0.04 1.21 0.80 1r46A1 ILE 133 HG23 -0.40 0.02 -0.12 -0.04 0.93 0.39 1r46A1 ILE 133 HD13 -1.68 -0.00 0.07 -0.04 0.88 -0.77 1r46A1 TYR 134 H -0.10 0.15 0.19 -0.55 8.29 7.98 1r46A1 TYR 134 HA 0.12 0.18 0.97 -0.75 4.56 5.08 1r46A1 TYR 134 HB2 0.18 0.02 0.11 -0.04 3.06 3.33 1r46A1 TYR 134 HB3 0.48 0.01 -0.21 -0.04 2.98 3.22 1r46A1 TYR 134 HD2 0.20 0.00 -0.14 -0.04 7.15 7.17 1r46A1 TYR 134 HE2 -0.01 -0.06 0.02 -0.04 6.85 6.75 1r46A1 ALA 135 H -0.37 0.53 0.32 -0.55 8.40 8.33 1r46A1 ALA 135 HA 0.37 0.19 0.71 -0.75 4.34 4.86 1r46A1 ALA 135 HB3 0.44 -0.01 -0.11 -0.04 1.41 1.69 1r46A1 ASP 136 H 0.21 0.27 -0.01 -0.55 8.40 8.32 1r46A1 ASP 136 HA -0.68 0.21 0.51 -0.75 4.63 3.93 1r46A1 ASP 136 HB2 -0.07 0.06 -0.22 -0.04 2.71 2.45 1r46A1 ASP 136 HB3 -0.01 0.06 -0.28 -0.04 2.70 2.43 1r46A1 VAL 137 H -0.98 0.51 0.17 -0.55 8.24 7.39 1r46A1 VAL 137 HA 0.01 0.06 0.36 -0.75 4.13 3.80 1r46A1 VAL 137 HB -1.03 0.01 -0.05 -0.04 2.12 1.01 1r46A1 VAL 137 HG13 -0.52 0.06 -0.04 -0.04 0.97 0.43 1r46A1 VAL 137 HG23 -0.13 -0.01 -0.07 -0.04 0.95 0.71 1r46A1 GLY 138 H -0.19 0.05 -0.16 -0.55 8.43 7.59 1r46A1 GLY 138 HA2 -0.11 -0.03 0.50 -0.51 4.01 3.86 1r46A1 GLY 138 HA3 -0.05 0.52 0.55 -0.51 4.01 4.52 1r46A1 ASN 139 H -0.01 0.30 0.26 -0.55 8.53 8.54 1r46A1 ASN 139 HA 0.05 0.04 0.71 -0.75 4.76 4.80 1r46A1 ASN 139 HB2 -0.10 -0.01 0.07 -0.04 2.88 2.80 1r46A1 ASN 139 HB3 -0.07 0.04 0.10 -0.04 2.79 2.83 1r46A1 ASN 139 HD21 -0.16 -0.03 -0.00 -0.04 7.03 6.80 1r46A1 ASN 139 HD22 -0.10 0.01 -0.02 -0.04 7.74 7.59 1r46A1 LYS 140 H 0.11 0.25 -0.05 -0.55 8.42 8.18 1r46A1 LYS 140 HA 0.03 0.24 0.29 -0.75 4.32 4.12 1r46A1 LYS 140 HB2 -0.49 -0.15 -0.17 -0.04 1.87 1.02 1r46A1 LYS 140 HB3 -0.01 -0.01 -0.09 -0.04 1.79 1.64 1r46A1 LYS 140 HG2 -0.14 0.21 -0.06 -0.04 1.46 1.43 1r46A1 LYS 140 HG3 -0.26 -0.13 -0.49 -0.04 1.46 0.54 1r46A1 LYS 140 HD2 -0.76 -0.12 -0.10 -0.04 1.69 0.68 1r46A1 LYS 140 HD3 -0.26 0.01 0.03 -0.04 1.68 1.42 1r46A1 LYS 140 HE2 -0.17 0.09 -0.01 -0.04 2.99 2.85 1r46A1 LYS 140 HE3 -0.24 -0.07 -0.06 -0.04 2.99 2.58 1r46A1 THR 141 H 0.17 0.65 -0.08 -0.55 8.28 8.47 1r46A1 THR 141 HA 0.19 0.11 0.48 -0.75 4.39 4.41 1r46A1 THR 141 HB 0.50 -0.09 0.10 -0.04 4.32 4.79 1r46A1 THR 141 HG23 0.29 0.13 -0.16 -0.04 1.22 1.45 1r46A1 CYS 142 H 0.18 0.15 0.11 -0.55 8.50 8.40 1r46A1 CYS 142 HA -0.02 0.12 0.24 -0.75 4.58 4.17 1r46A1 CYS 142 HB2 -0.03 -0.02 0.01 -0.04 2.97 2.89 1r46A1 CYS 142 HB3 -0.01 0.07 0.07 -0.04 2.97 3.07 1r46A1 ALA 143 H 0.18 -0.11 -0.63 -0.55 8.40 7.29 1r46A1 ALA 143 HA 0.16 0.18 0.48 -0.75 4.34 4.41 1r46A1 ALA 143 HB3 0.34 -0.01 -0.01 -0.04 1.41 1.68 1r46A1 GLY 144 H 0.18 0.41 -0.34 -0.55 8.43 8.13 1r46A1 GLY 144 HA2 -0.01 0.04 0.23 -0.51 4.01 3.75 1r46A1 GLY 144 HA3 -0.14 0.20 0.79 -0.51 4.01 4.34 1r46A1 PHE 145 H -0.02 -0.08 -0.31 -0.55 8.34 7.37 1r46A1 PHE 145 HA -0.04 0.18 0.31 -0.75 4.62 4.32 1r46A1 PHE 145 HB2 -0.03 -0.20 0.00 -0.04 3.15 2.88 1r46A1 PHE 145 HB3 -0.12 0.13 -0.06 -0.04 3.06 2.97 1r46A1 PHE 145 HD2 -0.03 -0.06 -0.19 -0.04 7.28 6.95 1r46A1 PHE 145 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.31 1r46A1 PHE 145 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 1r46A1 PRO 146 HA -0.01 0.07 0.43 -0.51 4.44 4.42 1r46A1 PRO 146 HB2 -0.07 0.09 -0.06 -0.04 2.28 2.20 1r46A1 PRO 146 HB3 -0.06 -0.00 0.13 -0.04 2.02 2.05 1r46A1 PRO 146 HG2 -0.04 -0.09 -0.05 -0.04 2.03 1.81 1r46A1 PRO 146 HG3 -0.04 0.11 -0.06 -0.04 2.03 1.99 1r46A1 PRO 146 HD2 0.28 -0.06 0.04 -0.04 3.68 3.90 1r46A1 PRO 146 HD3 0.05 0.45 0.12 -0.04 3.65 4.24 1r46A1 GLY 147 H 0.01 0.19 0.00 -0.55 8.43 8.08 1r46A1 GLY 147 HA2 0.07 0.04 0.27 -0.51 4.01 3.89 1r46A1 GLY 147 HA3 0.06 0.02 -0.18 -0.51 4.01 3.40 1r46A1 SER 148 H 0.12 0.44 0.16 -0.55 8.46 8.64 1r46A1 SER 148 HA 0.07 0.08 0.37 -0.75 4.49 4.26 1r46A1 SER 148 HB2 0.41 0.20 -0.02 -0.04 3.95 4.51 1r46A1 SER 148 HB3 0.32 -0.19 0.07 -0.04 3.93 4.09 1r46A1 PHE 149 H 0.20 0.15 0.16 -0.55 8.34 8.30 1r46A1 PHE 149 HA -0.40 0.02 0.56 -0.75 4.62 4.05 1r46A1 PHE 149 HB2 -0.02 0.14 0.00 -0.04 3.15 3.22 1r46A1 PHE 149 HB3 -0.03 -0.01 0.12 -0.04 3.06 3.09 1r46A1 PHE 149 HD2 0.01 0.07 0.05 -0.04 7.28 7.37 1r46A1 PHE 149 HE2 0.02 0.00 0.03 -0.04 7.38 7.39 1r46A1 PHE 149 HZ -0.00 -0.02 0.02 -0.04 7.32 7.27 1r46A1 GLY 150 H -0.98 0.09 0.29 -0.55 8.43 7.28 1r46A1 GLY 150 HA2 -0.52 -0.03 0.39 -0.51 4.01 3.34 1r46A1 GLY 150 HA3 -0.62 0.11 0.50 -0.51 4.01 3.49 1r46A1 TYR 151 H -0.58 -0.34 0.18 -0.55 8.29 7.00 1r46A1 TYR 151 HA -0.17 0.09 0.48 -0.75 4.56 4.20 1r46A1 TYR 151 HB2 -0.19 0.04 -0.46 -0.04 3.06 2.39 1r46A1 TYR 151 HB3 -0.12 -0.09 -0.07 -0.04 2.98 2.66 1r46A1 TYR 151 HD2 -0.11 -0.10 -0.20 -0.04 7.15 6.71 1r46A1 TYR 151 HE2 -0.06 -0.01 0.03 -0.04 6.85 6.77 1r46A1 TYR 152 H -0.61 -0.08 0.26 -0.55 8.29 7.31 1r46A1 TYR 152 HA -0.05 0.10 0.39 -0.75 4.56 4.25 1r46A1 TYR 152 HB2 -0.61 -0.09 0.16 -0.04 3.06 2.48 1r46A1 TYR 152 HB3 -0.39 0.07 0.07 -0.04 2.98 2.69 1r46A1 TYR 152 HD2 -0.14 -0.01 0.11 -0.04 7.15 7.07 1r46A1 TYR 152 HE2 0.19 0.02 0.06 -0.04 6.85 7.07 1r46A1 ASP 153 H -0.08 0.05 -0.19 -0.55 8.40 7.64 1r46A1 ASP 153 HA -0.04 0.08 0.34 -0.75 4.63 4.26 1r46A1 ASP 153 HB2 -0.03 -0.07 0.05 -0.04 2.71 2.62 1r46A1 ASP 153 HB3 -0.01 0.09 -0.02 -0.04 2.70 2.71 1r46A1 ILE 154 H -0.04 0.05 -0.13 -0.55 8.25 7.58 1r46A1 ILE 154 HA -0.07 0.03 0.33 -0.75 4.18 3.71 1r46A1 ILE 154 HB 0.07 0.06 0.13 -0.04 1.89 2.10 1r46A1 ILE 154 HG12 -0.03 0.01 0.03 -0.04 1.49 1.45 1r46A1 ILE 154 HG13 -0.04 -0.12 0.05 -0.04 1.21 1.07 1r46A1 ILE 154 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 1r46A1 ILE 154 HD13 0.04 0.03 0.01 -0.04 0.88 0.92 1r46A1 ASP 155 H -0.06 0.82 -0.13 -0.55 8.40 8.47 1r46A1 ASP 155 HA -0.51 -0.09 0.40 -0.75 4.63 3.68 1r46A1 ASP 155 HB2 0.02 0.12 0.02 -0.04 2.71 2.83 1r46A1 ASP 155 HB3 -0.11 -0.05 -0.06 -0.04 2.70 2.43 1r46A1 ALA 156 H -0.05 0.85 0.04 -0.55 8.40 8.69 1r46A1 ALA 156 HA 0.22 -0.04 0.34 -0.75 4.34 4.11 1r46A1 ALA 156 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.36 1r46A1 GLN 157 H -0.10 0.56 -0.08 -0.55 8.47 8.30 1r46A1 GLN 157 HA -0.06 0.05 0.38 -0.75 4.36 3.98 1r46A1 GLN 157 HB2 -0.07 0.06 0.12 -0.04 2.15 2.21 1r46A1 GLN 157 HB3 -0.12 0.03 0.03 -0.04 2.02 1.91 1r46A1 GLN 157 HG2 -0.05 -0.04 0.00 -0.04 2.40 2.27 1r46A1 GLN 157 HG3 -0.05 -0.02 0.04 -0.04 2.39 2.31 1r46A1 GLN 157 HE21 -0.01 0.11 0.05 -0.04 6.97 7.08 1r46A1 GLN 157 HE22 -0.02 -0.02 0.06 -0.04 7.69 7.67 1r46A1 THR 158 H -0.34 0.51 -0.20 -0.55 8.28 7.70 1r46A1 THR 158 HA -0.48 -0.01 0.43 -0.75 4.39 3.57 1r46A1 THR 158 HB -1.03 0.12 0.23 -0.04 4.32 3.60 1r46A1 THR 158 HG23 -1.46 -0.05 -0.04 -0.04 1.22 -0.37 1r46A1 PHE 159 H -0.67 0.72 0.03 -0.55 8.34 7.87 1r46A1 PHE 159 HA -0.08 -0.08 0.28 -0.75 4.62 3.99 1r46A1 PHE 159 HB2 -0.07 0.15 0.07 -0.04 3.15 3.26 1r46A1 PHE 159 HB3 0.02 -0.07 -0.10 -0.04 3.06 2.87 1r46A1 PHE 159 HD2 0.00 -0.02 -0.13 -0.04 7.28 7.10 1r46A1 PHE 159 HE2 0.17 -0.04 -0.15 -0.04 7.38 7.31 1r46A1 PHE 159 HZ 0.22 -0.03 -0.10 -0.04 7.32 7.38 1r46A1 ALA 160 H 0.06 0.74 -0.11 -0.55 8.40 8.55 1r46A1 ALA 160 HA 0.10 0.03 0.33 -0.75 4.34 4.05 1r46A1 ALA 160 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1r46A1 ASP 161 H -0.05 0.83 -0.08 -0.55 8.40 8.56 1r46A1 ASP 161 HA 0.06 -0.01 0.40 -0.75 4.63 4.32 1r46A1 ASP 161 HB2 -0.05 0.09 0.19 -0.04 2.71 2.89 1r46A1 ASP 161 HB3 -0.12 0.05 0.26 -0.04 2.70 2.85 1r46A1 TRP 162 H 0.10 0.84 -0.00 -0.55 7.97 8.36 1r46A1 TRP 162 HA 0.05 -0.12 0.32 -0.75 4.62 4.11 1r46A1 TRP 162 HB2 0.09 0.16 0.12 -0.04 3.23 3.56 1r46A1 TRP 162 HB3 0.05 -0.14 -0.11 -0.04 3.23 2.99 1r46A1 TRP 162 HD1 0.04 0.06 -0.01 -0.04 7.22 7.27 1r46A1 TRP 162 HE1 0.03 0.01 0.01 -0.04 10.20 10.21 1r46A1 TRP 162 HE3 0.10 0.06 -0.09 -0.04 7.59 7.62 1r46A1 TRP 162 HZ2 0.08 0.09 -0.02 -0.04 7.44 7.55 1r46A1 TRP 162 HZ3 0.22 0.01 -0.10 -0.04 7.13 7.22 1r46A1 TRP 162 HH2 0.37 -0.08 -0.26 -0.04 7.19 7.18 1r46A1 GLY 163 H 0.24 0.42 -0.61 -0.55 8.43 7.93 1r46A1 GLY 163 HA2 0.16 0.12 0.30 -0.51 4.01 4.08 1r46A1 GLY 163 HA3 0.21 0.04 0.75 -0.51 4.01 4.51 1r46A1 VAL 164 H 0.22 0.37 0.05 -0.55 8.24 8.33 1r46A1 VAL 164 HA 0.13 0.05 0.49 -0.75 4.13 4.04 1r46A1 VAL 164 HB 0.13 -0.01 -0.21 -0.04 2.12 2.00 1r46A1 VAL 164 HG13 0.00 -0.10 -0.04 -0.04 0.97 0.79 1r46A1 VAL 164 HG23 0.31 0.08 -0.06 -0.04 0.95 1.24 1r46A1 ASP 165 H 0.12 0.61 0.38 -0.55 8.40 8.95 1r46A1 ASP 165 HA 0.15 0.35 0.97 -0.75 4.63 5.36 1r46A1 ASP 165 HB2 0.14 -0.03 -0.05 -0.04 2.71 2.74 1r46A1 ASP 165 HB3 0.21 -0.01 0.10 -0.04 2.70 2.96 1r46A1 LEU 166 H 0.12 0.15 0.26 -0.55 8.37 8.36 1r46A1 LEU 166 HA 0.14 0.26 0.65 -0.75 4.35 4.64 1r46A1 LEU 166 HB2 0.29 0.16 -0.20 -0.04 1.64 1.84 1r46A1 LEU 166 HB3 0.30 -0.12 -0.14 -0.04 1.64 1.64 1r46A1 LEU 166 HG 0.15 0.14 -0.19 -0.04 1.64 1.70 1r46A1 LEU 166 HD13 0.17 -0.00 -0.21 -0.04 0.93 0.85 1r46A1 LEU 166 HD23 0.22 -0.04 -0.52 -0.04 0.89 0.51 1r46A1 LEU 167 H 0.10 0.79 0.22 -0.55 8.37 8.93 1r46A1 LEU 167 HA -0.07 0.21 1.01 -0.75 4.35 4.74 1r46A1 LEU 167 HB2 -0.24 0.00 -0.15 -0.04 1.64 1.21 1r46A1 LEU 167 HB3 0.01 0.07 0.06 -0.04 1.64 1.75 1r46A1 LEU 167 HG 0.07 -0.07 -0.60 -0.04 1.64 1.01 1r46A1 LEU 167 HD13 -0.53 0.02 -0.25 -0.04 0.93 0.13 1r46A1 LEU 167 HD23 -0.30 -0.01 -0.16 -0.04 0.89 0.39 1r46A1 LYS 168 H 0.06 0.78 0.27 -0.55 8.42 8.97 1r46A1 LYS 168 HA 0.12 0.23 0.82 -0.75 4.32 4.74 1r46A1 LYS 168 HB2 0.16 0.02 -0.07 -0.04 1.87 1.94 1r46A1 LYS 168 HB3 0.17 -0.09 0.16 -0.04 1.79 1.98 1r46A1 LYS 168 HG2 0.09 -0.02 -0.27 -0.04 1.46 1.22 1r46A1 LYS 168 HG3 0.10 0.08 -0.13 -0.04 1.46 1.48 1r46A1 LYS 168 HD2 0.16 0.01 -0.14 -0.04 1.69 1.68 1r46A1 LYS 168 HD3 0.33 -0.12 -0.07 -0.04 1.68 1.78 1r46A1 LYS 168 HE2 0.09 -0.02 -0.14 -0.04 2.99 2.87 1r46A1 LYS 168 HE3 0.05 0.10 -0.15 -0.04 2.99 2.95 1r46A1 PHE 169 H 0.24 0.69 0.14 -0.55 8.34 8.86 1r46A1 PHE 169 HA -0.12 -0.02 0.61 -0.75 4.62 4.33 1r46A1 PHE 169 HB2 0.28 0.11 -0.05 -0.04 3.15 3.45 1r46A1 PHE 169 HB3 0.13 -0.06 0.12 -0.04 3.06 3.21 1r46A1 PHE 169 HD2 -0.27 -0.02 -0.14 -0.04 7.28 6.80 1r46A1 PHE 169 HE2 -0.18 0.00 -0.21 -0.04 7.38 6.95 1r46A1 PHE 169 HZ 0.21 0.05 -0.19 -0.04 7.32 7.35 1r46A1 ASP 170 H -0.46 0.36 0.02 -0.55 8.40 7.76 1r46A1 ASP 170 HA 0.02 0.11 0.49 -0.75 4.63 4.49 1r46A1 ASP 170 HB2 -0.20 0.04 0.09 -0.04 2.71 2.59 1r46A1 ASP 170 HB3 -0.35 0.12 0.22 -0.04 2.70 2.65 1r46A1 GLY 171 H 0.02 0.20 0.04 -0.55 8.43 8.14 1r46A1 GLY 171 HA2 -0.44 0.09 0.85 -0.51 4.01 4.00 1r46A1 GLY 171 HA3 -0.55 0.09 0.25 -0.51 4.01 3.29 1r46A1 CYS 172 H -0.23 0.16 -0.07 -0.55 8.50 7.82 1r46A1 CYS 172 HA -0.33 0.23 0.90 -0.75 4.58 4.62 1r46A1 CYS 172 HB2 -0.11 -0.08 -0.06 -0.04 2.97 2.67 1r46A1 CYS 172 HB3 -0.60 0.09 -0.17 -0.04 2.97 2.25 1r46A1 TYR 173 H -0.28 0.17 0.07 -0.55 8.29 7.70 1r46A1 TYR 173 HA -0.07 0.04 0.39 -0.75 4.56 4.17 1r46A1 TYR 173 HB2 -0.08 0.22 0.29 -0.04 3.06 3.45 1r46A1 TYR 173 HB3 -0.08 -0.07 0.10 -0.04 2.98 2.89 1r46A1 TYR 173 HD2 -0.03 0.13 -0.26 -0.04 7.15 6.95 1r46A1 TYR 173 HE2 -0.00 0.11 -0.15 -0.04 6.85 6.77 1r46A1 CYS 174 H -0.03 0.32 0.04 -0.55 8.50 8.30 1r46A1 CYS 174 HA -0.18 -0.00 0.37 -0.75 4.58 4.01 1r46A1 CYS 174 HB2 -0.18 -0.07 -0.10 -0.04 2.97 2.58 1r46A1 CYS 174 HB3 -0.16 0.19 -0.13 -0.04 2.97 2.83 1r46A1 ASP 175 H -0.17 0.12 0.09 -0.55 8.40 7.88 1r46A1 ASP 175 HA -0.07 0.09 0.38 -0.75 4.63 4.28 1r46A1 ASP 175 HB2 -0.11 -0.10 0.22 -0.04 2.71 2.69 1r46A1 ASP 175 HB3 -0.07 0.04 0.09 -0.04 2.70 2.72 1r46A1 SER 176 H -0.08 -0.02 0.08 -0.55 8.46 7.90 1r46A1 SER 176 HA -0.10 0.42 0.98 -0.75 4.49 5.03 1r46A1 SER 176 HB2 -0.08 -0.01 0.18 -0.04 3.95 4.00 1r46A1 SER 176 HB3 -0.07 0.14 -0.03 -0.04 3.93 3.93 1r46A1 LEU 177 H -0.07 0.29 0.14 -0.55 8.37 8.18 1r46A1 LEU 177 HA 0.03 0.08 0.34 -0.75 4.35 4.04 1r46A1 LEU 177 HB2 0.00 0.01 0.04 -0.04 1.64 1.66 1r46A1 LEU 177 HB3 0.08 0.03 0.07 -0.04 1.64 1.78 1r46A1 LEU 177 HG 0.09 0.08 0.02 -0.04 1.64 1.79 1r46A1 LEU 177 HD13 -0.19 -0.02 0.10 -0.04 0.93 0.77 1r46A1 LEU 177 HD23 0.06 0.03 0.01 -0.04 0.89 0.95 1r46A1 GLU 178 H -0.02 0.02 -0.43 -0.55 8.60 7.62 1r46A1 GLU 178 HA 0.01 0.13 0.33 -0.75 4.29 4.00 1r46A1 GLU 178 HB2 -0.01 -0.19 0.08 -0.04 2.09 1.94 1r46A1 GLU 178 HB3 0.01 0.09 -0.02 -0.04 1.99 2.04 1r46A1 GLU 178 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.24 1r46A1 GLU 178 HG3 -0.01 0.06 0.02 -0.04 2.34 2.36 1r46A1 ASN 179 H -0.02 0.01 -0.09 -0.55 8.53 7.89 1r46A1 ASN 179 HA 0.10 0.06 0.32 -0.75 4.76 4.49 1r46A1 ASN 179 HB2 -0.10 0.04 0.04 -0.04 2.88 2.82 1r46A1 ASN 179 HB3 -0.13 0.06 0.04 -0.04 2.79 2.71 1r46A1 ASN 179 HD21 -0.08 0.08 0.07 -0.04 7.03 7.06 1r46A1 ASN 179 HD22 -0.27 -0.10 0.10 -0.04 7.74 7.43 1r46A1 LEU 180 H -0.04 0.48 -0.38 -0.55 8.37 7.88 1r46A1 LEU 180 HA -0.11 0.02 0.28 -0.75 4.35 3.78 1r46A1 LEU 180 HB2 -0.04 0.05 -0.11 -0.04 1.64 1.50 1r46A1 LEU 180 HB3 0.00 -0.10 0.16 -0.04 1.64 1.67 1r46A1 LEU 180 HG -0.07 0.00 -0.25 -0.04 1.64 1.28 1r46A1 LEU 180 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1r46A1 LEU 180 HD23 0.21 0.03 -0.09 -0.04 0.89 1.00 1r46A1 ALA 181 H -0.03 0.38 0.16 -0.55 8.40 8.36 1r46A1 ALA 181 HA -0.79 -0.04 0.34 -0.75 4.34 3.09 1r46A1 ALA 181 HB3 0.18 0.02 0.09 -0.04 1.41 1.66 1r46A1 ASP 182 H -0.09 0.47 -0.58 -0.55 8.40 7.66 1r46A1 ASP 182 HA -0.14 0.05 0.60 -0.75 4.63 4.38 1r46A1 ASP 182 HB2 0.01 0.15 0.06 -0.04 2.71 2.89 1r46A1 ASP 182 HB3 -0.00 -0.07 -0.01 -0.04 2.70 2.57 1r46A1 GLY 183 H -0.10 0.65 0.14 -0.55 8.43 8.57 1r46A1 GLY 183 HA2 -0.36 -0.08 0.52 -0.51 4.01 3.58 1r46A1 GLY 183 HA3 -0.14 0.07 0.43 -0.51 4.01 3.86 1r46A1 TYR 184 H -0.34 0.48 -0.20 -0.55 8.29 7.68 1r46A1 TYR 184 HA -0.01 0.00 0.35 -0.75 4.56 4.15 1r46A1 TYR 184 HB2 -1.34 0.06 0.02 -0.04 3.06 1.75 1r46A1 TYR 184 HB3 -0.85 0.08 -0.09 -0.04 2.98 2.08 1r46A1 TYR 184 HD2 -0.34 0.07 -0.11 -0.04 7.15 6.72 1r46A1 TYR 184 HE2 -0.02 0.07 -0.02 -0.04 6.85 6.84 1r46A1 LYS 185 H -0.50 0.44 -0.09 -0.55 8.42 7.72 1r46A1 LYS 185 HA -0.71 0.09 0.38 -0.75 4.32 3.33 1r46A1 LYS 185 HB2 -0.32 -0.00 0.18 -0.04 1.87 1.69 1r46A1 LYS 185 HB3 -0.60 -0.01 0.03 -0.04 1.79 1.16 1r46A1 LYS 185 HG2 -1.25 0.01 0.01 -0.04 1.46 0.18 1r46A1 LYS 185 HG3 -0.46 0.24 0.15 -0.04 1.46 1.35 1r46A1 LYS 185 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 1r46A1 LYS 185 HD3 0.20 -0.05 -0.04 -0.04 1.68 1.75 1r46A1 LYS 185 HE2 -0.02 0.01 -0.18 -0.04 2.99 2.76 1r46A1 LYS 185 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1r46A1 HIS 186 H -0.15 0.73 -0.23 -0.55 8.41 8.21 1r46A1 HIS 186 HA -0.10 0.01 0.43 -0.75 4.63 4.22 1r46A1 HIS 186 HB2 -0.14 0.10 0.16 -0.04 3.26 3.34 1r46A1 HIS 186 HB3 -0.46 0.00 0.27 -0.04 3.20 2.97 1r46A1 HIS 186 HD2 -0.04 -0.02 -0.06 -0.04 6.97 6.81 1r46A1 HIS 186 HE1 0.07 -0.03 0.02 -0.04 7.75 7.76 1r46A1 MET 187 H -0.48 0.64 0.11 -0.55 8.47 8.19 1r46A1 MET 187 HA -0.35 -0.12 0.33 -0.75 4.52 3.62 1r46A1 MET 187 HB2 -0.73 -0.06 0.15 -0.04 2.15 1.47 1r46A1 MET 187 HB3 -0.51 0.15 0.11 -0.04 2.03 1.74 1r46A1 MET 187 HG2 -1.71 -0.07 -0.07 -0.04 2.63 0.74 1r46A1 MET 187 HG3 -0.77 0.09 -0.20 -0.04 2.56 1.64 1r46A1 MET 187 HE3 0.09 0.00 -0.02 -0.04 2.10 2.13 1r46A1 SER 188 H -0.10 0.44 -0.54 -0.55 8.46 7.71 1r46A1 SER 188 HA -0.60 -0.01 0.38 -0.75 4.49 3.50 1r46A1 SER 188 HB2 0.45 0.05 0.17 -0.04 3.95 4.58 1r46A1 SER 188 HB3 0.25 0.20 0.24 -0.04 3.93 4.57 1r46A1 LEU 189 H 0.06 0.49 0.06 -0.55 8.37 8.44 1r46A1 LEU 189 HA 0.05 0.04 0.42 -0.75 4.35 4.11 1r46A1 LEU 189 HB2 0.10 -0.00 0.15 -0.04 1.64 1.84 1r46A1 LEU 189 HB3 0.06 -0.07 0.06 -0.04 1.64 1.66 1r46A1 LEU 189 HG 0.18 0.34 0.22 -0.04 1.64 2.34 1r46A1 LEU 189 HD13 0.07 -0.05 0.01 -0.04 0.93 0.92 1r46A1 LEU 189 HD23 0.17 -0.01 0.03 -0.04 0.89 1.04 1r46A1 ALA 190 H -0.00 0.49 -0.19 -0.55 8.40 8.15 1r46A1 ALA 190 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 1r46A1 ALA 190 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 1r46A1 LEU 191 H -0.16 0.62 -0.14 -0.55 8.37 8.14 1r46A1 LEU 191 HA -0.05 -0.09 0.31 -0.75 4.35 3.76 1r46A1 LEU 191 HB2 -0.22 0.22 0.16 -0.04 1.64 1.76 1r46A1 LEU 191 HB3 -0.11 0.01 -0.04 -0.04 1.64 1.46 1r46A1 LEU 191 HG -0.31 0.17 0.08 -0.04 1.64 1.54 1r46A1 LEU 191 HD13 -0.55 -0.01 -0.09 -0.04 0.93 0.23 1r46A1 LEU 191 HD23 -0.06 -0.05 -0.06 -0.04 0.89 0.68 1r46A1 ASN 192 H -0.05 0.42 -0.05 -0.55 8.53 8.32 1r46A1 ASN 192 HA 0.00 0.06 0.31 -0.75 4.76 4.38 1r46A1 ASN 192 HB2 0.01 0.02 0.10 -0.04 2.88 2.97 1r46A1 ASN 192 HB3 0.01 0.04 0.10 -0.04 2.79 2.89 1r46A1 ASN 192 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 1r46A1 ASN 192 HD22 0.02 0.02 -0.02 -0.04 7.74 7.73 1r46A1 ARG 193 H -0.01 0.52 -0.42 -0.55 8.46 8.01 1r46A1 ARG 193 HA 0.01 -0.04 0.37 -0.75 4.34 3.92 1r46A1 ARG 193 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 1r46A1 ARG 193 HB3 -0.00 0.08 0.20 -0.04 1.80 2.04 1r46A1 ARG 193 HG2 0.00 -0.02 -0.07 -0.04 1.67 1.55 1r46A1 ARG 193 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 1r46A1 ARG 193 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1r46A1 ARG 193 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1r46A1 THR 194 H -0.01 0.44 0.03 -0.55 8.28 8.20 1r46A1 THR 194 HA -0.00 -0.09 0.28 -0.75 4.39 3.82 1r46A1 THR 194 HB 0.00 -0.10 0.08 -0.04 4.32 4.26 1r46A1 THR 194 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.08 1r46A1 GLY 195 H 0.01 0.40 -0.89 -0.55 8.43 7.40 1r46A1 GLY 195 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1r46A1 GLY 195 HA3 0.01 0.03 0.65 -0.51 4.01 4.19 1r46A1 ARG 196 H 0.02 0.04 -0.61 -0.55 8.46 7.36 1r46A1 ARG 196 HA 0.03 0.02 0.43 -0.75 4.34 4.07 1r46A1 ARG 196 HB2 0.04 0.01 0.01 -0.04 1.90 1.92 1r46A1 ARG 196 HB3 0.04 -0.08 -0.06 -0.04 1.80 1.66 1r46A1 ARG 196 HG2 0.08 -0.03 -0.09 -0.04 1.67 1.59 1r46A1 ARG 196 HG3 0.07 0.09 -0.26 -0.04 1.67 1.52 1r46A1 ARG 196 HD2 0.04 -0.08 0.04 -0.04 3.22 3.18 1r46A1 ARG 196 HD3 0.06 0.03 0.03 -0.04 3.22 3.29 1r46A1 SER 197 H 0.05 0.12 0.13 -0.55 8.46 8.20 1r46A1 SER 197 HA 0.05 0.11 0.56 -0.75 4.49 4.46 1r46A1 SER 197 HB2 0.07 -0.03 0.19 -0.04 3.95 4.14 1r46A1 SER 197 HB3 0.08 0.03 0.02 -0.04 3.93 4.02 1r46A1 ILE 198 H 0.05 0.25 0.02 -0.55 8.25 8.03 1r46A1 ILE 198 HA 0.12 0.33 0.88 -0.75 4.18 4.75 1r46A1 ILE 198 HB 0.00 -0.02 -0.12 -0.04 1.89 1.72 1r46A1 ILE 198 HG12 0.08 0.15 -0.51 -0.04 1.49 1.17 1r46A1 ILE 198 HG13 0.05 0.05 -0.75 -0.04 1.21 0.52 1r46A1 ILE 198 HG23 0.03 -0.01 -0.51 -0.04 0.93 0.40 1r46A1 ILE 198 HD13 0.03 -0.05 -0.23 -0.04 0.88 0.60 1r46A1 VAL 199 H 0.16 0.64 0.24 -0.55 8.24 8.74 1r46A1 VAL 199 HA 0.10 0.09 0.40 -0.75 4.13 3.97 1r46A1 VAL 199 HB 0.09 -0.08 0.17 -0.04 2.12 2.26 1r46A1 VAL 199 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.70 1r46A1 VAL 199 HG23 0.05 0.03 0.00 -0.04 0.95 1.00 1r46A1 TYR 200 H 0.13 0.24 0.22 -0.55 8.29 8.33 1r46A1 TYR 200 HA 0.00 0.12 0.97 -0.75 4.56 4.91 1r46A1 TYR 200 HB2 0.03 0.14 0.06 -0.04 3.06 3.25 1r46A1 TYR 200 HB3 0.06 -0.04 0.31 -0.04 2.98 3.27 1r46A1 TYR 200 HD2 0.08 0.31 0.19 -0.04 7.15 7.68 1r46A1 TYR 200 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.74 1r46A1 SER 201 H 0.11 0.60 0.25 -0.55 8.46 8.87 1r46A1 SER 201 HA -0.18 0.32 0.95 -0.75 4.49 4.83 1r46A1 SER 201 HB2 0.13 0.01 -0.12 -0.04 3.95 3.93 1r46A1 SER 201 HB3 0.10 -0.08 0.10 -0.04 3.93 4.01 1r46A1 CYS 202 H 0.04 0.66 0.38 -0.55 8.50 9.04 1r46A1 CYS 202 HA 0.20 0.18 0.93 -0.75 4.58 5.15 1r46A1 CYS 202 HB2 0.17 0.06 0.08 -0.04 2.97 3.24 1r46A1 CYS 202 HB3 -0.20 -0.20 0.12 -0.04 2.97 2.65 1r46A1 GLU 203 H 0.32 0.32 0.21 -0.55 8.60 8.90 1r46A1 GLU 203 HA 0.20 0.08 0.80 -0.75 4.29 4.62 1r46A1 GLU 203 HB2 0.24 0.10 0.00 -0.04 2.09 2.39 1r46A1 GLU 203 HB3 0.44 -0.08 0.08 -0.04 1.99 2.39 1r46A1 GLU 203 HG2 0.14 0.04 0.04 -0.04 2.34 2.52 1r46A1 GLU 203 HG3 0.12 0.08 -0.01 -0.04 2.34 2.49 1r46A1 TRP 204 H -0.09 0.05 -0.15 -0.55 7.97 7.24 1r46A1 TRP 204 HA -0.31 -0.00 0.30 -0.75 4.62 3.85 1r46A1 TRP 204 HB2 -1.25 -0.02 0.08 -0.04 3.23 1.99 1r46A1 TRP 204 HB3 -0.33 0.12 0.07 -0.04 3.23 3.04 1r46A1 TRP 204 HD1 -0.07 -0.05 -0.15 -0.04 7.22 6.90 1r46A1 TRP 204 HE1 -0.05 -0.03 -0.02 -0.04 10.20 10.05 1r46A1 TRP 204 HE3 -0.21 0.07 -0.07 -0.04 7.59 7.35 1r46A1 TRP 204 HZ2 -0.06 -0.04 0.01 -0.04 7.44 7.31 1r46A1 TRP 204 HZ3 -0.00 0.13 -0.11 -0.04 7.13 7.10 1r46A1 TRP 204 HH2 -0.10 0.04 -0.06 -0.04 7.19 7.02 1r46A1 PRO 205 HA -0.00 -0.04 0.44 -0.51 4.44 4.33 1r46A1 PRO 205 HB2 0.35 0.31 0.19 -0.04 2.28 3.09 1r46A1 PRO 205 HB3 0.20 -0.02 0.07 -0.04 2.02 2.23 1r46A1 PRO 205 HG2 0.26 0.13 -0.07 -0.04 2.03 2.30 1r46A1 PRO 205 HG3 -0.43 -0.05 0.01 -0.04 2.03 1.51 1r46A1 PRO 205 HD2 0.29 0.24 -0.11 -0.04 3.68 4.06 1r46A1 PRO 205 HD3 0.13 -0.01 0.02 -0.04 3.65 3.75 1r46A1 LEU 206 H 0.19 0.34 -0.22 -0.55 8.37 8.14 1r46A1 LEU 206 HA -0.03 0.22 0.28 -0.75 4.35 4.06 1r46A1 LEU 206 HB2 -0.08 -0.02 -0.32 -0.04 1.64 1.18 1r46A1 LEU 206 HB3 -0.06 0.12 -0.05 -0.04 1.64 1.62 1r46A1 LEU 206 HG -0.68 -0.01 -0.27 -0.04 1.64 0.64 1r46A1 LEU 206 HD13 -0.36 0.00 -0.25 -0.04 0.93 0.28 1r46A1 LEU 206 HD23 -0.24 -0.03 -0.15 -0.04 0.89 0.43 1r46A1 TYR 207 H 0.35 0.35 -0.67 -0.55 8.29 7.77 1r46A1 TYR 207 HA 0.13 0.23 0.94 -0.75 4.56 5.10 1r46A1 TYR 207 HB2 0.21 0.08 0.10 -0.04 3.06 3.41 1r46A1 TYR 207 HB3 0.17 -0.09 0.00 -0.04 2.98 3.03 1r46A1 TYR 207 HD2 0.11 0.15 -0.00 -0.04 7.15 7.37 1r46A1 TYR 207 HE2 0.01 -0.15 -0.01 -0.04 6.85 6.65 1r46A1 MET 208 H 0.31 0.38 0.19 -0.55 8.47 8.80 1r46A1 MET 208 HA 0.31 -0.03 0.47 -0.75 4.52 4.51 1r46A1 MET 208 HB2 -0.04 0.07 0.17 -0.04 2.15 2.31 1r46A1 MET 208 HB3 -0.10 0.13 0.09 -0.04 2.03 2.10 1r46A1 MET 208 HG2 0.22 -0.08 0.05 -0.04 2.63 2.77 1r46A1 MET 208 HG3 0.39 0.03 0.03 -0.04 2.56 2.96 1r46A1 MET 208 HE3 -0.06 0.04 -0.03 -0.04 2.10 2.01 1r46A1 TRP 209 H 0.34 0.34 -0.46 -0.55 7.97 7.65 1r46A1 TRP 209 HA -0.09 -0.15 0.68 -0.75 4.62 4.30 1r46A1 TRP 209 HB2 -0.09 0.18 0.01 -0.04 3.23 3.28 1r46A1 TRP 209 HB3 -0.04 -0.05 -0.02 -0.04 3.23 3.09 1r46A1 TRP 209 HD1 0.01 0.46 -0.23 -0.04 7.22 7.42 1r46A1 TRP 209 HE1 0.11 -0.05 -0.05 -0.04 10.20 10.18 1r46A1 TRP 209 HE3 0.14 -0.01 -0.01 -0.04 7.59 7.66 1r46A1 TRP 209 HZ2 0.31 0.01 0.01 -0.04 7.44 7.73 1r46A1 TRP 209 HZ3 0.16 -0.00 -0.01 -0.04 7.13 7.24 1r46A1 TRP 209 HH2 0.11 0.01 0.02 -0.04 7.19 7.29 1r46A1 PRO 210 HA -0.03 -0.04 0.42 -0.51 4.44 4.28 1r46A1 PRO 210 HB2 -0.02 0.02 0.08 -0.04 2.28 2.32 1r46A1 PRO 210 HB3 0.11 0.01 0.05 -0.04 2.02 2.15 1r46A1 PRO 210 HG2 -0.28 0.01 0.21 -0.04 2.03 1.93 1r46A1 PRO 210 HG3 -0.09 -0.00 0.07 -0.04 2.03 1.96 1r46A1 PRO 210 HD2 -0.64 0.07 0.32 -0.04 3.68 3.39 1r46A1 PRO 210 HD3 -0.18 0.12 -0.12 -0.04 3.65 3.43 1r46A1 PHE 211 H -0.15 0.14 0.36 -0.55 8.34 8.13 1r46A1 PHE 211 HA -0.01 0.13 0.85 -0.75 4.62 4.84 1r46A1 PHE 211 HB2 -0.03 0.14 0.08 -0.04 3.15 3.31 1r46A1 PHE 211 HB3 -0.01 -0.11 0.08 -0.04 3.06 2.98 1r46A1 PHE 211 HD2 0.04 0.00 0.02 -0.04 7.28 7.30 1r46A1 PHE 211 HE2 0.06 0.01 -0.03 -0.04 7.38 7.38 1r46A1 PHE 211 HZ 0.05 -0.06 -0.02 -0.04 7.32 7.25 1r46A1 GLN 212 H -0.15 0.22 0.19 -0.55 8.47 8.18 1r46A1 GLN 212 HA -0.14 -0.02 0.43 -0.75 4.36 3.88 1r46A1 GLN 212 HB2 -0.11 0.05 0.06 -0.04 2.15 2.11 1r46A1 GLN 212 HB3 -0.03 0.17 0.23 -0.04 2.02 2.36 1r46A1 GLN 212 HG2 0.05 -0.10 -0.32 -0.04 2.40 1.99 1r46A1 GLN 212 HG3 -0.08 0.02 -0.04 -0.04 2.39 2.25 1r46A1 GLN 212 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 1r46A1 GLN 212 HE22 0.01 0.14 -0.04 -0.04 7.69 7.76 1r46A1 LYS 213 H -0.34 0.00 0.12 -0.55 8.42 7.65 1r46A1 LYS 213 HA -1.29 0.06 0.38 -0.75 4.32 2.71 1r46A1 LYS 213 HB2 -0.25 -0.01 0.03 -0.04 1.87 1.59 1r46A1 LYS 213 HB3 -0.32 0.08 0.11 -0.04 1.79 1.62 1r46A1 LYS 213 HG2 -0.12 0.04 0.06 -0.04 1.46 1.39 1r46A1 LYS 213 HG3 -0.43 0.01 0.08 -0.04 1.46 1.07 1r46A1 LYS 213 HD2 -0.24 0.00 0.20 -0.04 1.69 1.61 1r46A1 LYS 213 HD3 -0.15 0.02 0.09 -0.04 1.68 1.60 1r46A1 LYS 213 HE2 -0.05 0.03 0.03 -0.04 2.99 2.96 1r46A1 LYS 213 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 1r46A1 PRO 214 HA -0.37 0.13 0.69 -0.51 4.44 4.38 1r46A1 PRO 214 HB2 -0.81 -0.03 -0.04 -0.04 2.28 1.36 1r46A1 PRO 214 HB3 -0.48 0.05 0.08 -0.04 2.02 1.63 1r46A1 PRO 214 HG2 -1.25 -0.01 0.07 -0.04 2.03 0.81 1r46A1 PRO 214 HG3 -0.38 0.03 0.08 -0.04 2.03 1.72 1r46A1 PRO 214 HD2 -0.57 0.07 0.23 -0.04 3.68 3.36 1r46A1 PRO 214 HD3 -1.06 0.19 0.13 -0.04 3.65 2.87 1r46A1 ASN 215 H -0.35 0.15 0.09 -0.55 8.53 7.87 1r46A1 ASN 215 HA -0.19 0.19 0.64 -0.75 4.76 4.64 1r46A1 ASN 215 HB2 -0.14 0.08 0.12 -0.04 2.88 2.90 1r46A1 ASN 215 HB3 -0.20 -0.02 0.23 -0.04 2.79 2.76 1r46A1 ASN 215 HD21 -0.06 0.07 0.03 -0.04 7.03 7.03 1r46A1 ASN 215 HD22 -0.06 0.02 0.06 -0.04 7.74 7.72 1r46A1 TYR 216 H -0.31 0.58 -0.09 -0.55 8.29 7.92 1r46A1 TYR 216 HA -0.56 -0.04 0.21 -0.75 4.56 3.42 1r46A1 TYR 216 HB2 -0.15 0.02 0.12 -0.04 3.06 3.02 1r46A1 TYR 216 HB3 -0.23 0.13 -0.05 -0.04 2.98 2.79 1r46A1 TYR 216 HD2 -0.44 0.02 -0.02 -0.04 7.15 6.67 1r46A1 TYR 216 HE2 0.14 -0.02 -0.07 -0.04 6.85 6.86 1r46A1 THR 217 H -0.08 0.04 -0.37 -0.55 8.28 7.32 1r46A1 THR 217 HA -0.09 0.19 0.41 -0.75 4.39 4.15 1r46A1 THR 217 HB -0.07 -0.08 0.04 -0.04 4.32 4.17 1r46A1 THR 217 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.11 1r46A1 GLU 218 H -0.18 0.55 -0.02 -0.55 8.60 8.40 1r46A1 GLU 218 HA -0.06 0.09 0.46 -0.75 4.29 4.03 1r46A1 GLU 218 HB2 -0.06 -0.05 0.13 -0.04 2.09 2.07 1r46A1 GLU 218 HB3 -0.22 0.04 0.19 -0.04 1.99 1.96 1r46A1 GLU 218 HG2 0.12 -0.03 -0.21 -0.04 2.34 2.18 1r46A1 GLU 218 HG3 0.22 0.04 -0.02 -0.04 2.34 2.54 1r46A1 ILE 219 H -0.51 0.21 -0.15 -0.55 8.25 7.25 1r46A1 ILE 219 HA -0.41 -0.03 0.27 -0.75 4.18 3.25 1r46A1 ILE 219 HB -0.88 0.18 -0.02 -0.04 1.89 1.12 1r46A1 ILE 219 HG12 -2.60 -0.04 -0.06 -0.04 1.49 -1.25 1r46A1 ILE 219 HG13 -1.07 -0.02 -0.20 -0.04 1.21 -0.11 1r46A1 ILE 219 HG23 -0.63 -0.00 -0.13 -0.04 0.93 0.13 1r46A1 ILE 219 HD13 -1.16 -0.02 -0.12 -0.04 0.88 -0.46 1r46A1 ARG 220 H -0.32 0.36 -0.68 -0.55 8.46 7.27 1r46A1 ARG 220 HA -0.10 0.10 0.44 -0.75 4.34 4.03 1r46A1 ARG 220 HB2 -0.17 -0.01 0.08 -0.04 1.90 1.76 1r46A1 ARG 220 HB3 -0.12 0.11 0.13 -0.04 1.80 1.88 1r46A1 ARG 220 HG2 -0.02 -0.09 -0.16 -0.04 1.67 1.36 1r46A1 ARG 220 HG3 0.09 0.12 0.11 -0.04 1.67 1.95 1r46A1 ARG 220 HD2 0.06 0.16 0.08 -0.04 3.22 3.49 1r46A1 ARG 220 HD3 -0.02 -0.16 0.01 -0.04 3.22 3.01 1r46A1 GLN 221 H -0.08 0.63 -0.30 -0.55 8.47 8.18 1r46A1 GLN 221 HA -0.09 0.14 0.66 -0.75 4.36 4.31 1r46A1 GLN 221 HB2 -0.31 0.03 0.14 -0.04 2.15 1.97 1r46A1 GLN 221 HB3 -0.31 -0.11 0.20 -0.04 2.02 1.76 1r46A1 GLN 221 HG2 -0.10 0.02 0.02 -0.04 2.40 2.30 1r46A1 GLN 221 HG3 -0.10 0.24 0.20 -0.04 2.39 2.69 1r46A1 GLN 221 HE21 -0.06 -0.08 0.01 -0.04 6.97 6.80 1r46A1 GLN 221 HE22 -0.07 0.06 0.02 -0.04 7.69 7.66 1r46A1 TYR 222 H 0.18 0.31 -0.47 -0.55 8.29 7.76 1r46A1 TYR 222 HA 0.20 0.15 0.84 -0.75 4.56 4.99 1r46A1 TYR 222 HB2 0.42 -0.01 -0.04 -0.04 3.06 3.39 1r46A1 TYR 222 HB3 0.39 -0.08 0.03 -0.04 2.98 3.27 1r46A1 TYR 222 HD2 0.22 0.03 -0.06 -0.04 7.15 7.29 1r46A1 TYR 222 HE2 0.12 -0.05 -0.02 -0.04 6.85 6.86 1r46A1 CYS 223 H 0.26 0.36 0.09 -0.55 8.50 8.66 1r46A1 CYS 223 HA 0.29 0.10 1.03 -0.75 4.58 5.25 1r46A1 CYS 223 HB2 0.52 0.07 -0.03 -0.04 2.97 3.49 1r46A1 CYS 223 HB3 0.21 -0.08 0.09 -0.04 2.97 3.15 1r46A1 ASN 224 H 0.06 0.45 0.46 -0.55 8.53 8.95 1r46A1 ASN 224 HA 0.08 0.94 0.95 -0.75 4.76 5.97 1r46A1 ASN 224 HB2 -0.23 -0.08 0.17 -0.04 2.88 2.70 1r46A1 ASN 224 HB3 -0.01 -0.06 0.07 -0.04 2.79 2.76 1r46A1 ASN 224 HD21 0.10 -0.14 0.11 -0.04 7.03 7.06 1r46A1 ASN 224 HD22 0.09 0.71 0.30 -0.04 7.74 8.80 1r46A1 HIS 225 H -0.04 0.14 0.15 -0.55 8.41 8.11 1r46A1 HIS 225 HA -0.85 0.20 0.45 -0.75 4.63 3.68 1r46A1 HIS 225 HB2 -0.29 -0.02 -0.06 -0.04 3.26 2.86 1r46A1 HIS 225 HB3 -0.05 0.08 0.33 -0.04 3.20 3.51 1r46A1 HIS 225 HD2 0.26 0.26 -0.20 -0.04 6.97 7.24 1r46A1 HIS 225 HE1 -0.13 -0.09 -0.22 -0.04 7.75 7.26 1r46A1 TRP 226 H -1.26 0.53 0.30 -0.55 7.97 6.99 1r46A1 TRP 226 HA 0.08 0.45 1.12 -0.75 4.62 5.52 1r46A1 TRP 226 HB2 0.10 -0.04 -0.03 -0.04 3.23 3.22 1r46A1 TRP 226 HB3 0.06 -0.07 -0.11 -0.04 3.23 3.07 1r46A1 TRP 226 HD1 0.25 -0.01 -0.32 -0.04 7.22 7.11 1r46A1 TRP 226 HE1 -0.02 -0.03 -0.14 -0.04 10.20 9.97 1r46A1 TRP 226 HE3 0.05 -0.14 -0.31 -0.04 7.59 7.15 1r46A1 TRP 226 HZ2 -0.06 0.02 -0.34 -0.04 7.44 7.03 1r46A1 TRP 226 HZ3 -0.02 0.39 -0.12 -0.04 7.13 7.34 1r46A1 TRP 226 HH2 -0.09 0.27 -0.22 -0.04 7.19 7.11 1r46A1 ARG 227 H 0.25 0.22 0.35 -0.55 8.46 8.73 1r46A1 ARG 227 HA 0.06 0.40 0.73 -0.75 4.34 4.78 1r46A1 ARG 227 HB2 0.11 -0.18 0.15 -0.04 1.90 1.94 1r46A1 ARG 227 HB3 0.01 0.13 -0.01 -0.04 1.80 1.89 1r46A1 ARG 227 HG2 0.07 0.03 -0.09 -0.04 1.67 1.64 1r46A1 ARG 227 HG3 0.06 -0.13 -0.05 -0.04 1.67 1.50 1r46A1 ARG 227 HD2 -0.00 0.30 -0.11 -0.04 3.22 3.37 1r46A1 ARG 227 HD3 0.00 -0.15 -0.15 -0.04 3.22 2.88 1r46A1 ASN 228 H 0.02 0.26 0.20 -0.55 8.53 8.47 1r46A1 ASN 228 HA 0.17 0.09 0.91 -0.75 4.76 5.17 1r46A1 ASN 228 HB2 0.16 -0.01 0.12 -0.04 2.88 3.10 1r46A1 ASN 228 HB3 0.32 -0.02 -0.06 -0.04 2.79 2.99 1r46A1 ASN 228 HD21 0.30 0.04 -0.10 -0.04 7.03 7.23 1r46A1 ASN 228 HD22 0.24 0.01 -0.11 -0.04 7.74 7.85 1r46A1 PHE 229 H -0.24 0.12 0.20 -0.55 8.34 7.87 1r46A1 PHE 229 HA -1.08 0.10 0.66 -0.75 4.62 3.54 1r46A1 PHE 229 HB2 -1.20 -0.03 0.07 -0.04 3.15 1.95 1r46A1 PHE 229 HB3 -0.40 0.13 0.06 -0.04 3.06 2.81 1r46A1 PHE 229 HD2 -1.30 0.10 -0.06 -0.04 7.28 5.98 1r46A1 PHE 229 HE2 -0.21 -0.01 -0.05 -0.04 7.38 7.06 1r46A1 PHE 229 HZ -0.10 -0.04 -0.05 -0.04 7.32 7.09 1r46A1 ALA 230 H -1.42 0.03 0.13 -0.55 8.40 6.59 1r46A1 ALA 230 HA -0.36 0.03 0.27 -0.75 4.34 3.53 1r46A1 ALA 230 HB3 -0.55 -0.03 0.13 -0.04 1.41 0.92 1r46A1 ASP 231 H -0.12 -0.01 0.11 -0.55 8.40 7.83 1r46A1 ASP 231 HA 0.02 0.19 0.51 -0.75 4.63 4.60 1r46A1 ASP 231 HB2 0.04 -0.03 0.08 -0.04 2.71 2.76 1r46A1 ASP 231 HB3 0.13 -0.05 0.10 -0.04 2.70 2.84 1r46A1 ILE 232 H 0.12 0.12 0.13 -0.55 8.25 8.07 1r46A1 ILE 232 HA 0.07 0.18 1.01 -0.75 4.18 4.68 1r46A1 ILE 232 HB 0.13 0.18 -0.23 -0.04 1.89 1.92 1r46A1 ILE 232 HG12 0.03 0.01 -0.32 -0.04 1.49 1.17 1r46A1 ILE 232 HG13 0.07 -0.11 -0.04 -0.04 1.21 1.09 1r46A1 ILE 232 HG23 0.09 -0.00 -0.05 -0.04 0.93 0.93 1r46A1 ILE 232 HD13 0.06 0.03 -0.15 -0.04 0.88 0.78 1r46A1 ASP 233 H 0.04 0.11 0.13 -0.55 8.40 8.14 1r46A1 ASP 233 HA 0.01 0.22 0.74 -0.75 4.63 4.84 1r46A1 ASP 233 HB2 0.02 -0.12 -0.11 -0.04 2.71 2.46 1r46A1 ASP 233 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 1r46A1 ASP 234 H 0.00 0.22 0.08 -0.55 8.40 8.16 1r46A1 ASP 234 HA 0.02 0.14 0.49 -0.75 4.63 4.52 1r46A1 ASP 234 HB2 0.04 0.14 0.16 -0.04 2.71 3.01 1r46A1 ASP 234 HB3 0.05 0.05 0.28 -0.04 2.70 3.04 1r46A1 SER 235 H 0.05 0.75 -0.11 -0.55 8.46 8.60 1r46A1 SER 235 HA 0.09 0.26 0.70 -0.75 4.49 4.79 1r46A1 SER 235 HB2 0.06 -0.07 0.04 -0.04 3.95 3.94 1r46A1 SER 235 HB3 0.04 0.14 -0.23 -0.04 3.93 3.83 1r46A1 TRP 236 H 0.26 0.29 0.14 -0.55 7.97 8.11 1r46A1 TRP 236 HA -0.03 0.12 0.42 -0.75 4.62 4.38 1r46A1 TRP 236 HB2 -0.02 0.04 0.13 -0.04 3.23 3.34 1r46A1 TRP 236 HB3 -0.01 -0.00 0.16 -0.04 3.23 3.34 1r46A1 TRP 236 HD1 -0.01 0.02 -0.01 -0.04 7.22 7.17 1r46A1 TRP 236 HE1 -0.03 0.04 -0.03 -0.04 10.20 10.15 1r46A1 TRP 236 HE3 -0.05 -0.05 0.08 -0.04 7.59 7.52 1r46A1 TRP 236 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 1r46A1 TRP 236 HZ3 -0.07 0.03 -0.07 -0.04 7.13 6.98 1r46A1 TRP 236 HH2 -0.06 0.05 -0.11 -0.04 7.19 7.02 1r46A1 LYS 237 H 0.05 0.10 -0.09 -0.55 8.42 7.93 1r46A1 LYS 237 HA -0.33 0.10 0.34 -0.75 4.32 3.68 1r46A1 LYS 237 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 1r46A1 LYS 237 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.70 1r46A1 LYS 237 HG2 -0.03 0.04 -0.05 -0.04 1.46 1.39 1r46A1 LYS 237 HG3 -0.06 0.01 -0.22 -0.04 1.46 1.15 1r46A1 LYS 237 HD2 -0.07 0.05 -0.01 -0.04 1.69 1.62 1r46A1 LYS 237 HD3 -0.16 -0.04 0.06 -0.04 1.68 1.50 1r46A1 LYS 237 HE2 -0.04 -0.05 0.03 -0.04 2.99 2.88 1r46A1 LYS 237 HE3 -0.03 0.04 0.00 -0.04 2.99 2.96 1r46A1 SER 238 H -0.01 0.04 -0.33 -0.55 8.46 7.61 1r46A1 SER 238 HA 0.02 0.07 0.34 -0.75 4.49 4.16 1r46A1 SER 238 HB2 0.03 -0.08 0.09 -0.04 3.95 3.95 1r46A1 SER 238 HB3 0.03 0.25 0.10 -0.04 3.93 4.27 1r46A1 ILE 239 H -0.03 0.26 -0.36 -0.55 8.25 7.57 1r46A1 ILE 239 HA 0.07 0.11 0.50 -0.75 4.18 4.10 1r46A1 ILE 239 HB 0.19 0.03 0.16 -0.04 1.89 2.23 1r46A1 ILE 239 HG12 -0.01 0.06 -0.03 -0.04 1.49 1.47 1r46A1 ILE 239 HG13 0.03 0.03 -0.02 -0.04 1.21 1.21 1r46A1 ILE 239 HG23 0.17 0.00 -0.20 -0.04 0.93 0.87 1r46A1 ILE 239 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 1r46A1 LYS 240 H -0.63 0.70 0.03 -0.55 8.42 7.96 1r46A1 LYS 240 HA -0.53 0.00 0.29 -0.75 4.32 3.33 1r46A1 LYS 240 HB2 -0.57 0.07 0.23 -0.04 1.87 1.55 1r46A1 LYS 240 HB3 -0.43 -0.03 -0.01 -0.04 1.79 1.28 1r46A1 LYS 240 HG2 -1.17 -0.01 -0.00 -0.04 1.46 0.24 1r46A1 LYS 240 HG3 -2.95 0.07 0.01 -0.04 1.46 -1.45 1r46A1 LYS 240 HD2 -1.29 -0.02 -0.06 -0.04 1.69 0.27 1r46A1 LYS 240 HD3 -0.83 -0.08 -0.08 -0.04 1.68 0.65 1r46A1 LYS 240 HE2 -0.29 0.01 -0.01 -0.04 2.99 2.65 1r46A1 LYS 240 HE3 -0.19 0.03 -0.00 -0.04 2.99 2.78 1r46A1 SER 241 H -0.20 0.64 -0.03 -0.55 8.46 8.32 1r46A1 SER 241 HA -0.13 -0.04 0.30 -0.75 4.49 3.87 1r46A1 SER 241 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 1r46A1 SER 241 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.89 1r46A1 ILE 242 H -0.07 0.46 -0.27 -0.55 8.25 7.83 1r46A1 ILE 242 HA -0.44 -0.04 0.35 -0.75 4.18 3.29 1r46A1 ILE 242 HB 0.15 0.08 0.13 -0.04 1.89 2.20 1r46A1 ILE 242 HG12 0.21 -0.06 0.00 -0.04 1.49 1.60 1r46A1 ILE 242 HG13 0.11 0.42 0.17 -0.04 1.21 1.87 1r46A1 ILE 242 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 1r46A1 ILE 242 HD13 0.24 -0.01 -0.14 -0.04 0.88 0.93 1r46A1 LEU 243 H -0.02 0.60 -0.09 -0.55 8.37 8.32 1r46A1 LEU 243 HA 0.08 0.04 0.38 -0.75 4.35 4.09 1r46A1 LEU 243 HB2 -0.02 0.12 0.15 -0.04 1.64 1.85 1r46A1 LEU 243 HB3 0.08 -0.07 -0.07 -0.04 1.64 1.53 1r46A1 LEU 243 HG 0.05 0.10 -0.04 -0.04 1.64 1.72 1r46A1 LEU 243 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 1r46A1 LEU 243 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.41 1r46A1 ASP 244 H -0.03 0.72 -0.01 -0.55 8.40 8.53 1r46A1 ASP 244 HA 0.08 -0.04 0.33 -0.75 4.63 4.24 1r46A1 ASP 244 HB2 -0.07 0.10 0.08 -0.04 2.71 2.77 1r46A1 ASP 244 HB3 -0.05 -0.06 -0.02 -0.04 2.70 2.54 1r46A1 TRP 245 H -0.03 0.67 -0.28 -0.55 7.97 7.78 1r46A1 TRP 245 HA -0.10 0.04 0.54 -0.75 4.62 4.36 1r46A1 TRP 245 HB2 -0.78 -0.04 0.04 -0.04 3.23 2.40 1r46A1 TRP 245 HB3 -0.83 0.08 0.13 -0.04 3.23 2.57 1r46A1 TRP 245 HD1 0.05 -0.03 -0.02 -0.04 7.22 7.17 1r46A1 TRP 245 HE1 -0.23 -0.02 -0.05 -0.04 10.20 9.86 1r46A1 TRP 245 HE3 -0.19 0.10 -0.18 -0.04 7.59 7.28 1r46A1 TRP 245 HZ2 -1.38 -0.01 -0.11 -0.04 7.44 5.91 1r46A1 TRP 245 HZ3 -0.06 0.02 -0.10 -0.04 7.13 6.95 1r46A1 TRP 245 HH2 -0.18 0.00 -0.13 -0.04 7.19 6.84 1r46A1 THR 246 H 0.20 0.73 0.07 -0.55 8.28 8.74 1r46A1 THR 246 HA -0.18 -0.03 0.32 -0.75 4.39 3.74 1r46A1 THR 246 HB 0.16 0.20 0.20 -0.04 4.32 4.85 1r46A1 THR 246 HG23 0.18 -0.01 -0.22 -0.04 1.22 1.14 1r46A1 SER 247 H 0.11 0.74 -0.28 -0.55 8.46 8.48 1r46A1 SER 247 HA -0.18 -0.02 0.50 -0.75 4.49 4.04 1r46A1 SER 247 HB2 0.33 0.01 0.01 -0.04 3.95 4.26 1r46A1 SER 247 HB3 0.10 0.09 0.10 -0.04 3.93 4.18 1r46A1 PHE 248 H -0.01 0.47 -0.19 -0.55 8.34 8.06 1r46A1 PHE 248 HA -0.18 0.00 0.43 -0.75 4.62 4.12 1r46A1 PHE 248 HB2 -0.14 0.02 0.20 -0.04 3.15 3.19 1r46A1 PHE 248 HB3 -0.30 0.10 0.22 -0.04 3.06 3.04 1r46A1 PHE 248 HD2 -0.15 0.01 0.08 -0.04 7.28 7.18 1r46A1 PHE 248 HE2 -0.04 -0.03 0.04 -0.04 7.38 7.31 1r46A1 PHE 248 HZ -0.02 -0.03 0.03 -0.04 7.32 7.26 1r46A1 ASN 249 H -0.30 0.19 -0.93 -0.55 8.53 6.95 1r46A1 ASN 249 HA -0.40 0.05 0.69 -0.75 4.76 4.35 1r46A1 ASN 249 HB2 -0.97 0.22 -0.16 -0.04 2.88 1.94 1r46A1 ASN 249 HB3 -0.56 -0.15 0.03 -0.04 2.79 2.06 1r46A1 ASN 249 HD21 -0.93 -0.11 -0.07 -0.04 7.03 5.88 1r46A1 ASN 249 HD22 -1.92 0.37 -0.20 -0.04 7.74 5.95 1r46A1 GLN 250 H -0.23 0.31 0.19 -0.55 8.47 8.19 1r46A1 GLN 250 HA -0.12 -0.09 0.47 -0.75 4.36 3.87 1r46A1 GLN 250 HB2 -0.12 0.06 0.06 -0.04 2.15 2.11 1r46A1 GLN 250 HB3 -0.10 0.08 0.26 -0.04 2.02 2.22 1r46A1 GLN 250 HG2 -0.21 0.24 0.38 -0.04 2.40 2.77 1r46A1 GLN 250 HG3 -0.20 -0.07 0.12 -0.04 2.39 2.20 1r46A1 GLN 250 HE21 -0.22 0.37 0.20 -0.04 6.97 7.27 1r46A1 GLN 250 HE22 -0.22 -0.06 0.09 -0.04 7.69 7.46 1r46A1 GLU 251 H -0.19 0.03 -0.55 -0.55 8.60 7.34 1r46A1 GLU 251 HA -0.12 0.05 0.30 -0.75 4.29 3.78 1r46A1 GLU 251 HB2 -0.16 -0.03 0.05 -0.04 2.09 1.91 1r46A1 GLU 251 HB3 -0.10 0.02 -0.03 -0.04 1.99 1.84 1r46A1 GLU 251 HG2 -0.14 -0.01 0.01 -0.04 2.34 2.15 1r46A1 GLU 251 HG3 -0.12 0.02 0.03 -0.04 2.34 2.24 1r46A1 ARG 252 H -0.08 0.25 -0.01 -0.55 8.46 8.07 1r46A1 ARG 252 HA -0.00 0.10 0.61 -0.75 4.34 4.29 1r46A1 ARG 252 HB2 0.15 0.04 0.12 -0.04 1.90 2.17 1r46A1 ARG 252 HB3 0.26 -0.03 0.07 -0.04 1.80 2.06 1r46A1 ARG 252 HG2 0.05 -0.00 0.03 -0.04 1.67 1.70 1r46A1 ARG 252 HG3 0.02 -0.04 0.07 -0.04 1.67 1.67 1r46A1 ARG 252 HD2 0.35 0.03 0.06 -0.04 3.22 3.61 1r46A1 ARG 252 HD3 0.15 -0.01 0.05 -0.04 3.22 3.36 1r46A1 ILE 253 H -0.12 0.23 -0.08 -0.55 8.25 7.74 1r46A1 ILE 253 HA -0.38 0.16 0.86 -0.75 4.18 4.06 1r46A1 ILE 253 HB -0.09 0.04 -0.08 -0.04 1.89 1.73 1r46A1 ILE 253 HG12 -0.14 0.07 -0.08 -0.04 1.49 1.29 1r46A1 ILE 253 HG13 -0.06 0.08 0.02 -0.04 1.21 1.21 1r46A1 ILE 253 HG23 -0.29 -0.02 -0.09 -0.04 0.93 0.50 1r46A1 ILE 253 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 1r46A1 VAL 254 H -0.08 0.06 0.19 -0.55 8.24 7.87 1r46A1 VAL 254 HA 0.01 0.04 0.33 -0.75 4.13 3.76 1r46A1 VAL 254 HB -0.05 -0.22 0.29 -0.04 2.12 2.09 1r46A1 VAL 254 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.66 1r46A1 VAL 254 HG23 0.10 -0.02 0.13 -0.04 0.95 1.12 1r46A1 ASP 255 H -0.05 0.03 -0.84 -0.55 8.40 7.00 1r46A1 ASP 255 HA -0.01 0.13 0.61 -0.75 4.63 4.61 1r46A1 ASP 255 HB2 -0.04 0.04 0.04 -0.04 2.71 2.71 1r46A1 ASP 255 HB3 -0.04 -0.07 0.11 -0.04 2.70 2.66 1r46A1 VAL 256 H -0.03 0.10 0.07 -0.55 8.24 7.84 1r46A1 VAL 256 HA -0.01 0.01 0.27 -0.75 4.13 3.64 1r46A1 VAL 256 HB 0.02 0.03 0.07 -0.04 2.12 2.19 1r46A1 VAL 256 HG13 -0.02 -0.06 0.01 -0.04 0.97 0.86 1r46A1 VAL 256 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1r46A1 ALA 257 H 0.02 0.12 -1.21 -0.55 8.40 6.78 1r46A1 ALA 257 HA -0.00 0.11 0.62 -0.75 4.34 4.32 1r46A1 ALA 257 HB3 0.08 -0.01 0.06 -0.04 1.41 1.49 1r46A1 GLY 258 H -0.65 0.58 0.42 -0.55 8.43 8.24 1r46A1 GLY 258 HA2 -0.29 0.30 0.51 -0.51 4.01 4.01 1r46A1 GLY 258 HA3 -0.26 0.02 0.62 -0.51 4.01 3.88 1r46A1 PRO 259 HA -0.20 0.06 0.41 -0.51 4.44 4.20 1r46A1 PRO 259 HB2 -0.05 -0.10 0.12 -0.04 2.28 2.21 1r46A1 PRO 259 HB3 0.07 -0.05 0.13 -0.04 2.02 2.13 1r46A1 PRO 259 HG2 0.04 -0.01 0.17 -0.04 2.03 2.18 1r46A1 PRO 259 HG3 0.20 0.20 0.07 -0.04 2.03 2.46 1r46A1 PRO 259 HD2 -0.11 -0.00 0.29 -0.04 3.68 3.82 1r46A1 PRO 259 HD3 -0.05 0.22 0.40 -0.04 3.65 4.18 1r46A1 GLY 260 H -0.06 0.58 0.21 -0.55 8.43 8.62 1r46A1 GLY 260 HA2 0.01 0.03 0.43 -0.51 4.01 3.97 1r46A1 GLY 260 HA3 -0.09 0.05 0.69 -0.51 4.01 4.16 1r46A1 GLY 261 H -0.59 0.49 -0.30 -0.55 8.43 7.48 1r46A1 GLY 261 HA2 -0.14 0.29 0.77 -0.51 4.01 4.42 1r46A1 GLY 261 HA3 0.14 -0.01 0.26 -0.51 4.01 3.89 1r46A1 TRP 262 H -0.37 0.20 0.31 -0.55 7.97 7.56 1r46A1 TRP 262 HA -0.30 0.20 1.05 -0.75 4.62 4.81 1r46A1 TRP 262 HB2 -0.31 -0.18 -0.04 -0.04 3.23 2.66 1r46A1 TRP 262 HB3 -0.24 0.27 0.19 -0.04 3.23 3.41 1r46A1 TRP 262 HD1 0.07 0.02 -0.01 -0.04 7.22 7.27 1r46A1 TRP 262 HE1 0.04 0.17 -0.16 -0.04 10.20 10.22 1r46A1 TRP 262 HE3 -0.09 0.04 0.01 -0.04 7.59 7.51 1r46A1 TRP 262 HZ2 0.01 -0.07 -0.70 -0.04 7.44 6.64 1r46A1 TRP 262 HZ3 -0.04 -0.08 -0.18 -0.04 7.13 6.80 1r46A1 TRP 262 HH2 -0.01 0.08 -0.24 -0.04 7.19 6.98 1r46A1 ASN 263 H -0.07 0.33 0.19 -0.55 8.53 8.43 1r46A1 ASN 263 HA -0.68 0.04 0.74 -0.75 4.76 4.11 1r46A1 ASN 263 HB2 -0.06 0.14 0.12 -0.04 2.88 3.04 1r46A1 ASN 263 HB3 -0.04 -0.09 -0.06 -0.04 2.79 2.55 1r46A1 ASN 263 HD21 0.07 0.16 -0.29 -0.04 7.03 6.93 1r46A1 ASN 263 HD22 0.03 0.10 -0.13 -0.04 7.74 7.70 1r46A1 ASP 264 H -0.29 0.60 0.23 -0.55 8.40 8.40 1r46A1 ASP 264 HA -0.25 0.24 0.89 -0.75 4.63 4.75 1r46A1 ASP 264 HB2 -0.30 0.04 -0.17 -0.04 2.71 2.24 1r46A1 ASP 264 HB3 -0.14 0.07 -0.17 -0.04 2.70 2.41 1r46A1 PRO 265 HA -0.07 -0.03 0.47 -0.51 4.44 4.30 1r46A1 PRO 265 HB2 -0.22 0.06 0.06 -0.04 2.28 2.15 1r46A1 PRO 265 HB3 -0.42 -0.04 0.01 -0.04 2.02 1.53 1r46A1 PRO 265 HG2 -1.53 0.06 0.01 -0.04 2.03 0.54 1r46A1 PRO 265 HG3 -0.52 0.03 -0.04 -0.04 2.03 1.47 1r46A1 PRO 265 HD2 -0.40 0.09 0.19 -0.04 3.68 3.52 1r46A1 PRO 265 HD3 -0.37 0.50 0.19 -0.04 3.65 3.93 1r46A1 ASP 266 H 0.20 0.28 0.01 -0.55 8.40 8.34 1r46A1 ASP 266 HA 0.08 -0.02 0.11 -0.75 4.63 4.04 1r46A1 ASP 266 HB2 0.15 0.56 0.43 -0.04 2.71 3.80 1r46A1 ASP 266 HB3 0.19 -0.02 -0.12 -0.04 2.70 2.71 1r46A1 MET 267 H 0.11 -0.00 0.04 -0.55 8.47 8.06 1r46A1 MET 267 HA 0.15 0.14 0.34 -0.75 4.52 4.39 1r46A1 MET 267 HB2 0.03 -0.13 -0.09 -0.04 2.15 1.92 1r46A1 MET 267 HB3 -0.02 0.16 -0.09 -0.04 2.03 2.04 1r46A1 MET 267 HG2 0.09 0.09 -0.06 -0.04 2.63 2.70 1r46A1 MET 267 HG3 0.08 -0.07 0.06 -0.04 2.56 2.59 1r46A1 MET 267 HE3 0.23 0.01 0.03 -0.04 2.10 2.32 1r46A1 LEU 268 H -0.01 0.57 0.08 -0.55 8.37 8.47 1r46A1 LEU 268 HA -0.43 0.13 0.66 -0.75 4.35 3.95 1r46A1 LEU 268 HB2 -0.08 -0.02 -0.02 -0.04 1.64 1.48 1r46A1 LEU 268 HB3 -0.18 -0.12 -0.03 -0.04 1.64 1.27 1r46A1 LEU 268 HG -0.07 0.05 -0.11 -0.04 1.64 1.48 1r46A1 LEU 268 HD13 0.09 0.02 -0.12 -0.04 0.93 0.87 1r46A1 LEU 268 HD23 -0.74 0.01 -0.13 -0.04 0.89 -0.01 1r46A1 VAL 269 H -0.24 0.25 0.02 -0.55 8.24 7.72 1r46A1 VAL 269 HA -0.12 0.25 0.55 -0.75 4.13 4.06 1r46A1 VAL 269 HB -0.06 -0.11 0.08 -0.04 2.12 1.99 1r46A1 VAL 269 HG13 -0.06 0.07 -0.24 -0.04 0.97 0.70 1r46A1 VAL 269 HG23 -0.11 0.00 -0.14 -0.04 0.95 0.67 1r46A1 ILE 270 H -0.16 0.09 -0.63 -0.55 8.25 7.00 1r46A1 ILE 270 HA -0.09 -0.01 0.41 -0.75 4.18 3.73 1r46A1 ILE 270 HB -0.08 0.09 -0.08 -0.04 1.89 1.78 1r46A1 ILE 270 HG12 -0.18 -0.04 -0.04 -0.04 1.49 1.19 1r46A1 ILE 270 HG13 -0.23 -0.10 -0.08 -0.04 1.21 0.77 1r46A1 ILE 270 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.74 1r46A1 ILE 270 HD13 -0.17 0.02 -0.09 -0.04 0.88 0.60 1r46A1 GLY 271 H -0.04 0.13 0.04 -0.55 8.43 8.01 1r46A1 GLY 271 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.72 1r46A1 GLY 271 HA3 -0.06 0.21 0.71 -0.51 4.01 4.36 1r46A1 ASN 272 H -0.15 0.18 -0.31 -0.55 8.53 7.70 1r46A1 ASN 272 HA -0.72 0.15 0.54 -0.75 4.76 3.98 1r46A1 ASN 272 HB2 -0.08 0.23 0.20 -0.04 2.88 3.19 1r46A1 ASN 272 HB3 0.06 -0.36 0.32 -0.04 2.79 2.77 1r46A1 ASN 272 HD21 -0.14 0.28 0.23 -0.04 7.03 7.36 1r46A1 ASN 272 HD22 -0.16 -0.11 -0.28 -0.04 7.74 7.14 1r46A1 PHE 273 H 0.26 -0.04 0.22 -0.55 8.34 8.23 1r46A1 PHE 273 HA -0.00 0.26 0.93 -0.75 4.62 5.06 1r46A1 PHE 273 HB2 -0.02 0.02 -0.05 -0.04 3.15 3.06 1r46A1 PHE 273 HB3 -0.01 0.05 0.08 -0.04 3.06 3.14 1r46A1 PHE 273 HD2 -0.03 -0.04 0.07 -0.04 7.28 7.24 1r46A1 PHE 273 HE2 -0.06 0.04 0.03 -0.04 7.38 7.35 1r46A1 PHE 273 HZ -0.07 0.05 0.02 -0.04 7.32 7.27 1r46A1 GLY 274 H 0.21 -0.03 0.21 -0.55 8.43 8.27 1r46A1 GLY 274 HA2 0.08 0.07 0.45 -0.51 4.01 4.10 1r46A1 GLY 274 HA3 0.08 0.51 0.34 -0.51 4.01 4.44 1r46A1 LEU 275 H 0.04 0.02 -0.38 -0.55 8.37 7.51 1r46A1 LEU 275 HA 0.01 0.14 0.81 -0.75 4.35 4.56 1r46A1 LEU 275 HB2 -0.03 -0.02 -0.14 -0.04 1.64 1.41 1r46A1 LEU 275 HB3 -0.07 -0.02 -0.16 -0.04 1.64 1.35 1r46A1 LEU 275 HG 0.01 -0.07 -0.29 -0.04 1.64 1.25 1r46A1 LEU 275 HD13 -0.06 0.03 -0.26 -0.04 0.93 0.61 1r46A1 LEU 275 HD23 0.13 0.06 -0.48 -0.04 0.89 0.56 1r46A1 SER 276 H -0.12 0.07 0.11 -0.55 8.46 7.97 1r46A1 SER 276 HA 0.04 0.30 0.68 -0.75 4.49 4.75 1r46A1 SER 276 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 1r46A1 SER 276 HB3 -0.07 0.13 0.05 -0.04 3.93 4.00 1r46A1 TRP 277 H 0.20 0.24 0.16 -0.55 7.97 8.02 1r46A1 TRP 277 HA -0.07 0.10 0.37 -0.75 4.62 4.26 1r46A1 TRP 277 HB2 -0.05 0.05 0.15 -0.04 3.23 3.34 1r46A1 TRP 277 HB3 -0.07 -0.02 0.15 -0.04 3.23 3.25 1r46A1 TRP 277 HD1 -0.04 0.02 -0.05 -0.04 7.22 7.11 1r46A1 TRP 277 HE1 -0.03 0.10 0.02 -0.04 10.20 10.25 1r46A1 TRP 277 HE3 -0.05 -0.04 -0.03 -0.04 7.59 7.43 1r46A1 TRP 277 HZ2 -0.02 0.09 0.03 -0.04 7.44 7.49 1r46A1 TRP 277 HZ3 -0.03 -0.07 -0.19 -0.04 7.13 6.81 1r46A1 TRP 277 HH2 -0.02 0.19 0.01 -0.04 7.19 7.33 1r46A1 ASN 278 H -0.01 0.15 -0.01 -0.55 8.53 8.11 1r46A1 ASN 278 HA -0.40 0.08 0.49 -0.75 4.76 4.19 1r46A1 ASN 278 HB2 -0.15 0.05 -0.02 -0.04 2.88 2.71 1r46A1 ASN 278 HB3 -0.19 0.08 -0.06 -0.04 2.79 2.59 1r46A1 ASN 278 HD21 0.13 0.05 0.02 -0.04 7.03 7.20 1r46A1 ASN 278 HD22 0.07 -0.09 0.07 -0.04 7.74 7.75 1r46A1 GLN 279 H -0.28 -0.11 -0.84 -0.55 8.47 6.69 1r46A1 GLN 279 HA -0.59 0.39 0.64 -0.75 4.36 4.04 1r46A1 GLN 279 HB2 -0.28 -0.32 0.13 -0.04 2.15 1.65 1r46A1 GLN 279 HB3 -0.26 -0.01 -0.04 -0.04 2.02 1.67 1r46A1 GLN 279 HG2 -1.54 0.02 0.05 -0.04 2.40 0.89 1r46A1 GLN 279 HG3 -0.98 0.19 -0.06 -0.04 2.39 1.50 1r46A1 GLN 279 HE21 -0.24 0.04 0.01 -0.04 6.97 6.74 1r46A1 GLN 279 HE22 -0.54 0.12 -0.06 -0.04 7.69 7.17 1r46A1 GLN 280 H -0.27 0.78 0.02 -0.55 8.47 8.46 1r46A1 GLN 280 HA -0.21 -0.01 0.35 -0.75 4.36 3.75 1r46A1 GLN 280 HB2 -0.40 0.09 0.09 -0.04 2.15 1.88 1r46A1 GLN 280 HB3 -0.19 -0.06 -0.03 -0.04 2.02 1.71 1r46A1 GLN 280 HG2 -0.08 -0.11 -0.14 -0.04 2.40 2.03 1r46A1 GLN 280 HG3 -0.06 0.39 -0.21 -0.04 2.39 2.48 1r46A1 GLN 280 HE21 0.21 -0.02 -0.13 -0.04 6.97 6.99 1r46A1 GLN 280 HE22 0.25 0.01 -0.34 -0.04 7.69 7.56 1r46A1 VAL 281 H -0.66 0.48 -0.12 -0.55 8.24 7.38 1r46A1 VAL 281 HA -0.37 0.03 0.28 -0.75 4.13 3.31 1r46A1 VAL 281 HB -0.32 -0.02 0.02 -0.04 2.12 1.76 1r46A1 VAL 281 HG13 -1.05 0.10 0.08 -0.04 0.97 0.07 1r46A1 VAL 281 HG23 -0.33 0.04 -0.03 -0.04 0.95 0.59 1r46A1 THR 282 H -0.29 0.28 -0.52 -0.55 8.28 7.20 1r46A1 THR 282 HA -0.13 -0.04 0.17 -0.75 4.39 3.64 1r46A1 THR 282 HB -0.13 0.17 0.10 -0.04 4.32 4.41 1r46A1 THR 282 HG23 0.08 -0.03 -0.23 -0.04 1.22 1.00 1r46A1 GLN 283 H -0.17 0.37 -0.24 -0.55 8.47 7.88 1r46A1 GLN 283 HA -0.13 0.03 0.25 -0.75 4.36 3.76 1r46A1 GLN 283 HB2 -0.27 -0.04 0.04 -0.04 2.15 1.84 1r46A1 GLN 283 HB3 -0.33 0.03 0.07 -0.04 2.02 1.75 1r46A1 GLN 283 HG2 -1.21 0.05 -0.27 -0.04 2.40 0.94 1r46A1 GLN 283 HG3 -1.57 0.04 -0.03 -0.04 2.39 0.79 1r46A1 GLN 283 HE21 -0.43 -0.15 0.11 -0.04 6.97 6.46 1r46A1 GLN 283 HE22 -1.14 0.12 -0.03 -0.04 7.69 6.60 1r46A1 MET 284 H -0.19 0.47 -0.13 -0.55 8.47 8.07 1r46A1 MET 284 HA -0.06 0.05 0.33 -0.75 4.52 4.09 1r46A1 MET 284 HB2 -0.10 -0.08 -0.01 -0.04 2.15 1.92 1r46A1 MET 284 HB3 -0.11 0.01 0.07 -0.04 2.03 1.97 1r46A1 MET 284 HG2 -0.01 -0.00 -0.17 -0.04 2.63 2.40 1r46A1 MET 284 HG3 0.01 0.02 -0.27 -0.04 2.56 2.28 1r46A1 MET 284 HE3 0.11 0.01 -0.12 -0.04 2.10 2.06 1r46A1 ALA 285 H -0.09 0.87 -0.05 -0.55 8.40 8.58 1r46A1 ALA 285 HA -0.02 0.01 0.27 -0.75 4.34 3.85 1r46A1 ALA 285 HB3 -0.07 -0.02 -0.07 -0.04 1.41 1.21 1r46A1 LEU 286 H 0.00 0.79 -0.19 -0.55 8.37 8.42 1r46A1 LEU 286 HA -0.09 0.02 0.47 -0.75 4.35 4.00 1r46A1 LEU 286 HB2 0.00 0.22 0.03 -0.04 1.64 1.85 1r46A1 LEU 286 HB3 -0.09 -0.01 -0.13 -0.04 1.64 1.37 1r46A1 LEU 286 HG -0.32 -0.07 -0.15 -0.04 1.64 1.06 1r46A1 LEU 286 HD13 -0.49 -0.01 -0.14 -0.04 0.93 0.25 1r46A1 LEU 286 HD23 -1.15 -0.01 -0.09 -0.04 0.89 -0.40 1r46A1 TRP 287 H 0.41 0.59 -0.20 -0.55 7.97 8.23 1r46A1 TRP 287 HA -0.07 0.02 0.39 -0.75 4.62 4.21 1r46A1 TRP 287 HB2 -0.04 0.12 0.11 -0.04 3.23 3.37 1r46A1 TRP 287 HB3 -0.04 0.03 -0.13 -0.04 3.23 3.05 1r46A1 TRP 287 HD1 -0.02 0.07 -0.17 -0.04 7.22 7.05 1r46A1 TRP 287 HE1 -0.03 0.40 0.02 -0.04 10.20 10.55 1r46A1 TRP 287 HE3 -0.10 -0.02 -0.16 -0.04 7.59 7.27 1r46A1 TRP 287 HZ2 -0.01 0.02 -0.12 -0.04 7.44 7.28 1r46A1 TRP 287 HZ3 -0.09 -0.06 -0.11 -0.04 7.13 6.82 1r46A1 TRP 287 HH2 -0.03 -0.05 -0.08 -0.04 7.19 6.99 1r46A1 ALA 288 H 0.12 0.34 -0.49 -0.55 8.40 7.83 1r46A1 ALA 288 HA 0.01 0.07 0.39 -0.75 4.34 4.07 1r46A1 ALA 288 HB3 0.02 0.06 0.01 -0.04 1.41 1.47 1r46A1 ILE 289 H 0.02 0.25 -0.16 -0.55 8.25 7.80 1r46A1 ILE 289 HA 0.02 0.07 0.31 -0.75 4.18 3.82 1r46A1 ILE 289 HB 0.01 0.08 0.04 -0.04 1.89 1.98 1r46A1 ILE 289 HG12 0.01 0.18 -0.05 -0.04 1.49 1.59 1r46A1 ILE 289 HG13 0.04 -0.14 -0.17 -0.04 1.21 0.90 1r46A1 ILE 289 HG23 0.24 -0.02 -0.26 -0.04 0.93 0.85 1r46A1 ILE 289 HD13 0.06 -0.02 -0.26 -0.04 0.88 0.61 1r46A1 MET 290 H -0.05 0.30 -0.52 -0.55 8.47 7.66 1r46A1 MET 290 HA 0.03 0.11 0.61 -0.75 4.52 4.51 1r46A1 MET 290 HB2 -0.30 0.01 -0.01 -0.04 2.15 1.81 1r46A1 MET 290 HB3 -0.12 -0.01 0.07 -0.04 2.03 1.93 1r46A1 MET 290 HG2 0.19 -0.01 -0.18 -0.04 2.63 2.58 1r46A1 MET 290 HG3 -0.07 0.14 -0.08 -0.04 2.56 2.51 1r46A1 MET 290 HE3 -0.77 -0.01 -0.23 -0.04 2.10 1.05 1r46A1 ALA 291 H -0.05 0.35 -0.58 -0.55 8.40 7.57 1r46A1 ALA 291 HA -0.19 0.14 0.35 -0.75 4.34 3.88 1r46A1 ALA 291 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 1r46A1 ALA 292 H -0.17 0.37 -0.17 -0.55 8.40 7.88 1r46A1 ALA 292 HA -0.25 0.34 0.88 -0.75 4.34 4.56 1r46A1 ALA 292 HB3 -0.47 -0.06 0.02 -0.04 1.41 0.86 1r46A1 PRO 293 HA -0.20 0.13 0.41 -0.51 4.44 4.26 1r46A1 PRO 293 HB2 -0.49 -0.14 -0.10 -0.04 2.28 1.51 1r46A1 PRO 293 HB3 -0.55 -0.03 -0.04 -0.04 2.02 1.37 1r46A1 PRO 293 HG2 -0.61 -0.06 -0.12 -0.04 2.03 1.20 1r46A1 PRO 293 HG3 -0.50 0.11 -0.06 -0.04 2.03 1.54 1r46A1 PRO 293 HD2 -0.27 -0.11 0.20 -0.04 3.68 3.45 1r46A1 PRO 293 HD3 -0.27 0.50 0.17 -0.04 3.65 4.01 1r46A1 LEU 294 H 0.11 0.59 0.16 -0.55 8.37 8.68 1r46A1 LEU 294 HA 0.33 0.06 0.71 -0.75 4.35 4.70 1r46A1 LEU 294 HB2 0.12 0.00 0.16 -0.04 1.64 1.88 1r46A1 LEU 294 HB3 0.34 -0.09 -0.01 -0.04 1.64 1.83 1r46A1 LEU 294 HG 0.03 0.22 -0.10 -0.04 1.64 1.74 1r46A1 LEU 294 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1r46A1 LEU 294 HD23 0.26 -0.02 -0.31 -0.04 0.89 0.78 1r46A1 PHE 295 H 0.38 0.28 -0.03 -0.55 8.34 8.42 1r46A1 PHE 295 HA 0.13 0.23 0.80 -0.75 4.62 5.03 1r46A1 PHE 295 HB2 0.04 -0.00 -0.09 -0.04 3.15 3.07 1r46A1 PHE 295 HB3 0.00 -0.04 -0.19 -0.04 3.06 2.79 1r46A1 PHE 295 HD2 0.05 -0.08 -0.83 -0.04 7.28 6.37 1r46A1 PHE 295 HE2 0.01 0.01 -0.43 -0.04 7.38 6.93 1r46A1 PHE 295 HZ -0.02 0.03 -0.29 -0.04 7.32 6.99 1r46A1 MET 296 H -0.02 0.60 0.21 -0.55 8.47 8.71 1r46A1 MET 296 HA -0.11 0.11 0.53 -0.75 4.52 4.30 1r46A1 MET 296 HB2 -0.02 0.00 0.12 -0.04 2.15 2.22 1r46A1 MET 296 HB3 -0.15 -0.06 0.03 -0.04 2.03 1.82 1r46A1 MET 296 HG2 -0.23 -0.03 -0.01 -0.04 2.63 2.32 1r46A1 MET 296 HG3 -0.40 0.09 0.03 -0.04 2.56 2.24 1r46A1 MET 296 HE3 -0.79 0.05 -0.06 -0.04 2.10 1.26 1r46A1 SER 297 H -0.19 0.42 0.01 -0.55 8.46 8.15 1r46A1 SER 297 HA -0.76 0.22 0.65 -0.75 4.49 3.84 1r46A1 SER 297 HB2 -0.21 0.07 -0.15 -0.04 3.95 3.62 1r46A1 SER 297 HB3 -0.16 -0.01 0.05 -0.04 3.93 3.76 1r46A1 ASN 298 H 0.17 0.36 0.07 -0.55 8.53 8.59 1r46A1 ASN 298 HA -0.12 0.11 0.48 -0.75 4.76 4.48 1r46A1 ASN 298 HB2 -0.08 0.01 -0.12 -0.04 2.88 2.65 1r46A1 ASN 298 HB3 -0.11 0.13 -0.26 -0.04 2.79 2.51 1r46A1 ASN 298 HD21 -0.19 -0.00 -0.10 -0.04 7.03 6.69 1r46A1 ASN 298 HD22 -0.12 0.30 -0.13 -0.04 7.74 7.75 1r46A1 ASP 299 H -0.06 0.27 0.01 -0.55 8.40 8.07 1r46A1 ASP 299 HA 0.23 0.15 0.74 -0.75 4.63 5.00 1r46A1 ASP 299 HB2 -0.00 0.07 0.04 -0.04 2.71 2.77 1r46A1 ASP 299 HB3 -0.01 0.13 0.21 -0.04 2.70 2.99 1r46A1 LEU 300 H -0.11 0.26 -0.01 -0.55 8.37 7.96 1r46A1 LEU 300 HA -0.05 0.10 0.17 -0.75 4.35 3.82 1r46A1 LEU 300 HB2 -0.30 -0.01 -0.04 -0.04 1.64 1.26 1r46A1 LEU 300 HB3 -0.12 0.06 0.04 -0.04 1.64 1.58 1r46A1 LEU 300 HG -0.69 -0.00 -0.13 -0.04 1.64 0.78 1r46A1 LEU 300 HD13 -0.69 -0.01 -0.04 -0.04 0.93 0.14 1r46A1 LEU 300 HD23 -1.25 0.03 -0.10 -0.04 0.89 -0.47 1r46A1 ARG 301 H -0.08 -0.04 -0.88 -0.55 8.46 6.91 1r46A1 ARG 301 HA -0.00 0.16 0.62 -0.75 4.34 4.36 1r46A1 ARG 301 HB2 -0.41 -0.04 -0.02 -0.04 1.90 1.39 1r46A1 ARG 301 HB3 -0.30 0.03 -0.06 -0.04 1.80 1.43 1r46A1 ARG 301 HG2 -0.10 0.05 -0.07 -0.04 1.67 1.50 1r46A1 ARG 301 HG3 -0.15 -0.10 -0.13 -0.04 1.67 1.25 1r46A1 ARG 301 HD2 -0.18 0.02 -0.04 -0.04 3.22 2.98 1r46A1 ARG 301 HD3 -0.14 0.01 -0.04 -0.04 3.22 3.00 1r46A1 HIS 302 H -0.01 0.21 -0.12 -0.55 8.41 7.95 1r46A1 HIS 302 HA 0.01 0.16 0.74 -0.75 4.63 4.79 1r46A1 HIS 302 HB2 0.01 -0.02 0.19 -0.04 3.26 3.40 1r46A1 HIS 302 HB3 0.01 -0.00 0.08 -0.04 3.20 3.25 1r46A1 HIS 302 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.93 1r46A1 HIS 302 HE1 0.01 0.02 -0.08 -0.04 7.75 7.65 1r46A1 ILE 303 H 0.10 0.32 -0.12 -0.55 8.25 8.00 1r46A1 ILE 303 HA 0.01 0.18 0.87 -0.75 4.18 4.48 1r46A1 ILE 303 HB 0.04 0.06 -0.20 -0.04 1.89 1.75 1r46A1 ILE 303 HG12 0.11 0.10 -0.21 -0.04 1.49 1.45 1r46A1 ILE 303 HG13 0.02 0.01 0.10 -0.04 1.21 1.29 1r46A1 ILE 303 HG23 0.20 0.02 -0.12 -0.04 0.93 0.99 1r46A1 ILE 303 HD13 0.15 -0.02 -0.19 -0.04 0.88 0.78 1r46A1 SER 304 H 0.01 0.17 0.13 -0.55 8.46 8.22 1r46A1 SER 304 HA 0.00 0.16 0.38 -0.75 4.49 4.28 1r46A1 SER 304 HB2 -0.02 -0.12 0.11 -0.04 3.95 3.88 1r46A1 SER 304 HB3 -0.01 0.13 0.14 -0.04 3.93 4.14 1r46A1 PRO 305 HA 0.01 0.20 0.58 -0.51 4.44 4.73 1r46A1 PRO 305 HB2 -0.05 0.01 0.05 -0.04 2.28 2.25 1r46A1 PRO 305 HB3 -0.03 0.12 0.09 -0.04 2.02 2.16 1r46A1 PRO 305 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 1r46A1 PRO 305 HG3 -0.01 0.15 0.07 -0.04 2.03 2.20 1r46A1 PRO 305 HD2 -0.05 -0.00 0.26 -0.04 3.68 3.85 1r46A1 PRO 305 HD3 -0.02 0.16 0.25 -0.04 3.65 4.00 1r46A1 GLN 306 H -0.07 0.17 0.05 -0.55 8.47 8.06 1r46A1 GLN 306 HA -0.12 0.14 0.40 -0.75 4.36 4.02 1r46A1 GLN 306 HB2 -0.66 0.03 0.02 -0.04 2.15 1.50 1r46A1 GLN 306 HB3 -0.30 0.06 0.11 -0.04 2.02 1.86 1r46A1 GLN 306 HG2 -0.10 -0.07 0.10 -0.04 2.40 2.29 1r46A1 GLN 306 HG3 -0.07 -0.02 -0.07 -0.04 2.39 2.20 1r46A1 GLN 306 HE21 -0.10 0.02 -0.00 -0.04 6.97 6.84 1r46A1 GLN 306 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 1r46A1 ALA 307 H 0.06 0.02 -0.55 -0.55 8.40 7.39 1r46A1 ALA 307 HA 0.33 0.07 0.48 -0.75 4.34 4.46 1r46A1 ALA 307 HB3 0.13 0.02 -0.06 -0.04 1.41 1.47 1r46A1 LYS 308 H 0.12 0.43 -0.18 -0.55 8.42 8.23 1r46A1 LYS 308 HA 0.37 0.02 0.30 -0.75 4.32 4.25 1r46A1 LYS 308 HB2 0.17 0.06 0.05 -0.04 1.87 2.12 1r46A1 LYS 308 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1r46A1 LYS 308 HG2 -0.34 0.01 -0.26 -0.04 1.46 0.83 1r46A1 LYS 308 HG3 -0.52 -0.01 -0.04 -0.04 1.46 0.85 1r46A1 LYS 308 HD2 -0.37 0.16 -0.03 -0.04 1.69 1.41 1r46A1 LYS 308 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1r46A1 LYS 308 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 1r46A1 LYS 308 HE3 -0.15 0.02 -0.12 -0.04 2.99 2.70 1r46A1 ALA 309 H 0.06 0.48 -0.41 -0.55 8.40 7.97 1r46A1 ALA 309 HA -0.01 0.06 0.28 -0.75 4.34 3.92 1r46A1 ALA 309 HB3 0.06 0.05 0.04 -0.04 1.41 1.52 1r46A1 LEU 310 H 0.21 0.25 -0.19 -0.55 8.37 8.09 1r46A1 LEU 310 HA 0.11 0.01 0.35 -0.75 4.35 4.06 1r46A1 LEU 310 HB2 0.30 0.06 0.17 -0.04 1.64 2.12 1r46A1 LEU 310 HB3 0.11 -0.02 0.12 -0.04 1.64 1.80 1r46A1 LEU 310 HG -0.10 -0.01 0.01 -0.04 1.64 1.51 1r46A1 LEU 310 HD13 -0.33 -0.03 -0.18 -0.04 0.93 0.34 1r46A1 LEU 310 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.66 1r46A1 LEU 311 H 0.17 0.42 -0.10 -0.55 8.37 8.31 1r46A1 LEU 311 HA 0.20 -0.04 0.24 -0.75 4.35 4.00 1r46A1 LEU 311 HB2 0.44 0.11 0.02 -0.04 1.64 2.16 1r46A1 LEU 311 HB3 0.57 0.02 -0.09 -0.04 1.64 2.10 1r46A1 LEU 311 HG 0.11 -0.12 -0.05 -0.04 1.64 1.54 1r46A1 LEU 311 HD13 0.15 0.03 -0.28 -0.04 0.93 0.79 1r46A1 LEU 311 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 1r46A1 GLN 312 H 0.07 0.41 -0.55 -0.55 8.47 7.87 1r46A1 GLN 312 HA 0.17 0.17 0.85 -0.75 4.36 4.80 1r46A1 GLN 312 HB2 -0.13 0.04 0.03 -0.04 2.15 2.05 1r46A1 GLN 312 HB3 -0.11 -0.04 0.13 -0.04 2.02 1.96 1r46A1 GLN 312 HG2 -0.28 -0.03 -0.09 -0.04 2.40 1.96 1r46A1 GLN 312 HG3 -0.55 0.05 -0.08 -0.04 2.39 1.76 1r46A1 GLN 312 HE21 -0.94 0.42 -0.23 -0.04 6.97 6.18 1r46A1 GLN 312 HE22 -1.03 -0.15 -0.23 -0.04 7.69 6.24 1r46A1 ASP 313 H 0.07 0.70 -0.01 -0.55 8.40 8.61 1r46A1 ASP 313 HA 0.02 -0.05 0.43 -0.75 4.63 4.27 1r46A1 ASP 313 HB2 0.05 0.11 0.24 -0.04 2.71 3.07 1r46A1 ASP 313 HB3 0.04 -0.04 0.22 -0.04 2.70 2.89 1r46A1 LYS 314 H 0.00 0.16 0.32 -0.55 8.42 8.35 1r46A1 LYS 314 HA -0.00 0.20 0.37 -0.75 4.32 4.13 1r46A1 LYS 314 HB2 0.00 -0.10 0.09 -0.04 1.87 1.82 1r46A1 LYS 314 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 1r46A1 LYS 314 HG2 -0.01 -0.07 0.19 -0.04 1.46 1.53 1r46A1 LYS 314 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.45 1r46A1 LYS 314 HD2 -0.01 0.03 0.08 -0.04 1.69 1.75 1r46A1 LYS 314 HD3 -0.01 0.21 0.17 -0.04 1.68 2.00 1r46A1 LYS 314 HE2 -0.04 -0.03 0.05 -0.04 2.99 2.93 1r46A1 LYS 314 HE3 -0.03 -0.09 0.02 -0.04 2.99 2.85 1r46A1 ASP 315 H 0.01 0.04 -0.23 -0.55 8.40 7.67 1r46A1 ASP 315 HA 0.00 0.12 0.42 -0.75 4.63 4.42 1r46A1 ASP 315 HB2 0.01 -0.02 0.03 -0.04 2.71 2.69 1r46A1 ASP 315 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 1r46A1 VAL 316 H 0.01 0.17 -0.14 -0.55 8.24 7.74 1r46A1 VAL 316 HA 0.00 0.07 0.54 -0.75 4.13 3.98 1r46A1 VAL 316 HB 0.02 0.14 0.08 -0.04 2.12 2.32 1r46A1 VAL 316 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1r46A1 VAL 316 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 1r46A1 ILE 317 H 0.01 0.66 -0.04 -0.55 8.25 8.33 1r46A1 ILE 317 HA -0.02 -0.01 0.27 -0.75 4.18 3.67 1r46A1 ILE 317 HB -0.02 0.09 -0.04 -0.04 1.89 1.87 1r46A1 ILE 317 HG12 0.02 -0.06 -0.09 -0.04 1.49 1.33 1r46A1 ILE 317 HG13 0.03 0.13 -0.23 -0.04 1.21 1.10 1r46A1 ILE 317 HG23 -0.11 0.04 -0.07 -0.04 0.93 0.76 1r46A1 ILE 317 HD13 0.02 0.01 -0.17 -0.04 0.88 0.69 1r46A1 ALA 318 H -0.01 0.25 -0.71 -0.55 8.40 7.38 1r46A1 ALA 318 HA -0.02 0.06 0.33 -0.75 4.34 3.96 1r46A1 ALA 318 HB3 -0.01 0.09 0.08 -0.04 1.41 1.53 1r46A1 ILE 319 H -0.01 0.35 -0.21 -0.55 8.25 7.83 1r46A1 ILE 319 HA -0.02 0.01 0.48 -0.75 4.18 3.90 1r46A1 ILE 319 HB -0.01 0.05 0.14 -0.04 1.89 2.04 1r46A1 ILE 319 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 1r46A1 ILE 319 HG13 -0.00 0.21 0.07 -0.04 1.21 1.45 1r46A1 ILE 319 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1r46A1 ILE 319 HD13 0.01 -0.05 -0.07 -0.04 0.88 0.72 1r46A1 ASN 320 H -0.03 0.39 -0.10 -0.55 8.53 8.24 1r46A1 ASN 320 HA -0.07 0.17 0.54 -0.75 4.76 4.65 1r46A1 ASN 320 HB2 -0.02 -0.16 0.05 -0.04 2.88 2.72 1r46A1 ASN 320 HB3 -0.05 0.08 0.08 -0.04 2.79 2.85 1r46A1 ASN 320 HD21 -0.07 0.47 -0.03 -0.04 7.03 7.35 1r46A1 ASN 320 HD22 0.02 -0.15 -0.33 -0.04 7.74 7.24 1r46A1 GLN 321 H -0.07 0.51 -0.24 -0.55 8.47 8.12 1r46A1 GLN 321 HA -0.15 0.10 0.50 -0.75 4.36 4.05 1r46A1 GLN 321 HB2 -0.05 0.06 0.07 -0.04 2.15 2.19 1r46A1 GLN 321 HB3 -0.05 -0.10 0.10 -0.04 2.02 1.93 1r46A1 GLN 321 HG2 -0.10 0.03 -0.02 -0.04 2.40 2.26 1r46A1 GLN 321 HG3 -0.08 -0.06 -0.04 -0.04 2.39 2.17 1r46A1 GLN 321 HE21 -0.17 0.52 -0.21 -0.04 6.97 7.06 1r46A1 GLN 321 HE22 -0.14 -0.13 -0.22 -0.04 7.69 7.16 1r46A1 ASP 322 H -0.06 0.25 -0.85 -0.55 8.40 7.20 1r46A1 ASP 322 HA -0.01 0.01 0.39 -0.75 4.63 4.27 1r46A1 ASP 322 HB2 -0.03 0.13 0.20 -0.04 2.71 2.97 1r46A1 ASP 322 HB3 -0.03 0.03 0.13 -0.04 2.70 2.80 1r46A1 PRO 323 HA 0.06 0.19 0.41 -0.51 4.44 4.60 1r46A1 PRO 323 HB2 0.04 -0.01 0.02 -0.04 2.28 2.29 1r46A1 PRO 323 HB3 0.03 0.03 0.15 -0.04 2.02 2.19 1r46A1 PRO 323 HG2 0.02 -0.09 0.09 -0.04 2.03 2.00 1r46A1 PRO 323 HG3 0.02 -0.01 0.09 -0.04 2.03 2.09 1r46A1 PRO 323 HD2 0.00 -0.02 0.25 -0.04 3.68 3.88 1r46A1 PRO 323 HD3 0.01 0.20 0.24 -0.04 3.65 4.05 1r46A1 LEU 324 H 0.02 -0.04 -0.30 -0.55 8.37 7.50 1r46A1 LEU 324 HA 0.03 -0.01 0.33 -0.75 4.35 3.95 1r46A1 LEU 324 HB2 -0.01 -0.14 -0.04 -0.04 1.64 1.40 1r46A1 LEU 324 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 1r46A1 LEU 324 HG -0.02 -0.13 -0.02 -0.04 1.64 1.43 1r46A1 LEU 324 HD13 -0.10 0.07 -0.13 -0.04 0.93 0.73 1r46A1 LEU 324 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1r46A1 GLY 325 H 0.10 0.09 -0.09 -0.55 8.43 7.98 1r46A1 GLY 325 HA2 0.47 0.08 0.19 -0.51 4.01 4.24 1r46A1 GLY 325 HA3 0.30 0.16 0.64 -0.51 4.01 4.61 1r46A1 LYS 326 H 0.05 0.06 0.02 -0.55 8.42 8.00 1r46A1 LYS 326 HA 0.04 0.25 0.90 -0.75 4.32 4.76 1r46A1 LYS 326 HB2 -0.08 0.13 0.21 -0.04 1.87 2.08 1r46A1 LYS 326 HB3 -0.06 0.00 0.05 -0.04 1.79 1.74 1r46A1 LYS 326 HG2 -0.02 -0.01 -0.26 -0.04 1.46 1.12 1r46A1 LYS 326 HG3 -0.09 -0.10 -0.03 -0.04 1.46 1.20 1r46A1 LYS 326 HD2 -0.01 0.21 0.07 -0.04 1.69 1.92 1r46A1 LYS 326 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.53 1r46A1 LYS 326 HE2 -0.05 -0.13 0.01 -0.04 2.99 2.79 1r46A1 LYS 326 HE3 -0.02 0.07 0.02 -0.04 2.99 3.03 1r46A1 GLN 327 H 0.09 0.28 0.08 -0.55 8.47 8.37 1r46A1 GLN 327 HA 0.07 -0.02 0.36 -0.75 4.36 4.03 1r46A1 GLN 327 HB2 0.13 -0.01 0.08 -0.04 2.15 2.31 1r46A1 GLN 327 HB3 0.08 0.16 0.24 -0.04 2.02 2.45 1r46A1 GLN 327 HG2 0.08 0.12 -0.06 -0.04 2.40 2.50 1r46A1 GLN 327 HG3 0.05 -0.12 -0.08 -0.04 2.39 2.21 1r46A1 GLN 327 HE21 0.01 -0.15 -0.09 -0.04 6.97 6.70 1r46A1 GLN 327 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.63 1r46A1 GLY 328 H 0.02 0.44 0.41 -0.55 8.43 8.76 1r46A1 GLY 328 HA2 -0.19 0.01 0.75 -0.51 4.01 4.08 1r46A1 GLY 328 HA3 -0.05 -0.04 0.50 -0.51 4.01 3.91 1r46A1 TYR 329 H -0.38 0.43 0.43 -0.55 8.29 8.22 1r46A1 TYR 329 HA -0.13 0.04 0.48 -0.75 4.56 4.19 1r46A1 TYR 329 HB2 -0.21 -0.10 0.17 -0.04 3.06 2.87 1r46A1 TYR 329 HB3 -0.08 0.25 -0.01 -0.04 2.98 3.09 1r46A1 TYR 329 HD2 -0.08 0.15 -0.48 -0.04 7.15 6.70 1r46A1 TYR 329 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.75 1r46A1 GLN 330 H -0.55 0.16 0.20 -0.55 8.47 7.73 1r46A1 GLN 330 HA -1.34 0.06 0.79 -0.75 4.36 3.11 1r46A1 GLN 330 HB2 -1.80 -0.03 0.08 -0.04 2.15 0.35 1r46A1 GLN 330 HB3 -0.59 0.03 0.13 -0.04 2.02 1.55 1r46A1 GLN 330 HG2 -0.37 0.07 -0.19 -0.04 2.40 1.86 1r46A1 GLN 330 HG3 -0.80 -0.07 -0.04 -0.04 2.39 1.44 1r46A1 GLN 330 HE21 -0.05 -0.06 -0.11 -0.04 6.97 6.70 1r46A1 GLN 330 HE22 -0.17 0.05 -0.19 -0.04 7.69 7.33 1r46A1 LEU 331 H -0.18 0.92 0.61 -0.55 8.37 9.17 1r46A1 LEU 331 HA 0.04 0.17 0.93 -0.75 4.35 4.74 1r46A1 LEU 331 HB2 0.20 -0.01 -0.01 -0.04 1.64 1.79 1r46A1 LEU 331 HB3 0.05 0.07 0.11 -0.04 1.64 1.83 1r46A1 LEU 331 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 1r46A1 LEU 331 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1r46A1 LEU 331 HD23 0.06 0.01 -0.05 -0.04 0.89 0.86 1r46A1 ARG 332 H -0.02 0.27 0.39 -0.55 8.46 8.55 1r46A1 ARG 332 HA 0.00 0.22 1.07 -0.75 4.34 4.87 1r46A1 ARG 332 HB2 0.06 -0.08 0.10 -0.04 1.90 1.94 1r46A1 ARG 332 HB3 0.06 0.16 0.01 -0.04 1.80 1.98 1r46A1 ARG 332 HG2 0.05 -0.00 0.07 -0.04 1.67 1.74 1r46A1 ARG 332 HG3 0.03 0.04 -0.17 -0.04 1.67 1.54 1r46A1 ARG 332 HD2 0.11 -0.02 -0.04 -0.04 3.22 3.23 1r46A1 ARG 332 HD3 0.22 0.02 -0.02 -0.04 3.22 3.40 1r46A1 GLN 333 H 0.02 0.15 0.17 -0.55 8.47 8.27 1r46A1 GLN 333 HA 0.04 0.24 0.88 -0.75 4.36 4.77 1r46A1 GLN 333 HB2 0.00 0.05 -0.07 -0.04 2.15 2.09 1r46A1 GLN 333 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 1r46A1 GLN 333 HG2 0.02 0.04 0.05 -0.04 2.40 2.47 1r46A1 GLN 333 HG3 0.03 -0.56 0.21 -0.04 2.39 2.03 1r46A1 GLN 333 HE21 0.08 0.00 -0.04 -0.04 6.97 6.97 1r46A1 GLN 333 HE22 0.04 -0.10 0.01 -0.04 7.69 7.59 1r46A1 GLY 334 H 0.04 0.03 0.12 -0.55 8.43 8.08 1r46A1 GLY 334 HA2 0.05 -0.10 0.44 -0.51 4.01 3.89 1r46A1 GLY 334 HA3 0.06 0.12 0.40 -0.51 4.01 4.08 1r46A1 ASP 335 H 0.06 0.07 0.15 -0.55 8.40 8.14 1r46A1 ASP 335 HA 0.08 0.00 0.31 -0.75 4.63 4.27 1r46A1 ASP 335 HB2 0.18 -0.03 -0.24 -0.04 2.71 2.57 1r46A1 ASP 335 HB3 0.37 0.22 0.26 -0.04 2.70 3.51 1r46A1 ASN 336 H 0.00 0.01 -0.03 -0.55 8.53 7.97 1r46A1 ASN 336 HA -0.04 -0.00 0.18 -0.75 4.76 4.14 1r46A1 ASN 336 HB2 -0.15 0.04 -0.19 -0.04 2.88 2.55 1r46A1 ASN 336 HB3 -0.18 -0.10 0.05 -0.04 2.79 2.52 1r46A1 ASN 336 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.99 1r46A1 ASN 336 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.62 1r46A1 PHE 337 H 0.07 0.15 -0.61 -0.55 8.34 7.40 1r46A1 PHE 337 HA -0.09 0.14 0.84 -0.75 4.62 4.76 1r46A1 PHE 337 HB2 -0.17 0.21 -0.11 -0.04 3.15 3.04 1r46A1 PHE 337 HB3 -0.53 -0.04 -0.18 -0.04 3.06 2.27 1r46A1 PHE 337 HD2 -0.10 0.08 0.02 -0.04 7.28 7.24 1r46A1 PHE 337 HE2 0.03 -0.04 -0.12 -0.04 7.38 7.21 1r46A1 PHE 337 HZ 0.05 -0.15 -0.30 -0.04 7.32 6.88 1r46A1 GLU 338 H 0.18 0.61 0.26 -0.55 8.60 9.11 1r46A1 GLU 338 HA 0.14 0.36 0.96 -0.75 4.29 5.00 1r46A1 GLU 338 HB2 0.27 -0.07 0.06 -0.04 2.09 2.30 1r46A1 GLU 338 HB3 0.66 0.02 -0.08 -0.04 1.99 2.55 1r46A1 GLU 338 HG2 0.21 0.10 -0.01 -0.04 2.34 2.60 1r46A1 GLU 338 HG3 0.17 -0.12 -0.33 -0.04 2.34 2.02 1r46A1 VAL 339 H 0.09 0.47 0.29 -0.55 8.24 8.54 1r46A1 VAL 339 HA 0.19 0.40 1.28 -0.75 4.13 5.24 1r46A1 VAL 339 HB 0.06 -0.19 0.24 -0.04 2.12 2.20 1r46A1 VAL 339 HG13 0.09 0.02 -0.15 -0.04 0.97 0.89 1r46A1 VAL 339 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 1r46A1 TRP 340 H 0.40 0.61 0.39 -0.55 7.97 8.82 1r46A1 TRP 340 HA 0.01 0.21 1.18 -0.75 4.62 5.27 1r46A1 TRP 340 HB2 0.00 -0.11 0.06 -0.04 3.23 3.14 1r46A1 TRP 340 HB3 -0.03 0.13 0.01 -0.04 3.23 3.30 1r46A1 TRP 340 HD1 0.03 -0.09 -0.54 -0.04 7.22 6.58 1r46A1 TRP 340 HE1 0.03 -0.04 -0.15 -0.04 10.20 10.00 1r46A1 TRP 340 HE3 -0.02 0.10 -0.27 -0.04 7.59 7.36 1r46A1 TRP 340 HZ2 0.01 -0.03 -0.14 -0.04 7.44 7.24 1r46A1 TRP 340 HZ3 -0.03 0.10 -0.18 -0.04 7.13 6.98 1r46A1 TRP 340 HH2 -0.02 0.06 -0.08 -0.04 7.19 7.10 1r46A1 GLU 341 H -0.13 0.61 0.45 -0.55 8.60 8.98 1r46A1 GLU 341 HA 0.08 0.30 1.00 -0.75 4.29 4.91 1r46A1 GLU 341 HB2 0.21 -0.02 0.03 -0.04 2.09 2.27 1r46A1 GLU 341 HB3 0.07 -0.06 -0.24 -0.04 1.99 1.72 1r46A1 GLU 341 HG2 -0.34 -0.01 -0.01 -0.04 2.34 1.94 1r46A1 GLU 341 HG3 0.01 0.05 -0.27 -0.04 2.34 2.09 1r46A1 ARG 342 H 0.08 0.46 0.37 -0.55 8.46 8.82 1r46A1 ARG 342 HA -0.21 0.23 0.87 -0.75 4.34 4.47 1r46A1 ARG 342 HB2 -0.04 0.04 0.19 -0.04 1.90 2.05 1r46A1 ARG 342 HB3 -0.03 -0.15 0.16 -0.04 1.80 1.75 1r46A1 ARG 342 HG2 -0.12 0.04 -0.33 -0.04 1.67 1.22 1r46A1 ARG 342 HG3 -0.07 0.32 0.15 -0.04 1.67 2.03 1r46A1 ARG 342 HD2 -0.02 0.03 0.12 -0.04 3.22 3.31 1r46A1 ARG 342 HD3 -0.04 -0.15 -0.02 -0.04 3.22 2.98 1r46A1 PRO 343 HA -1.28 -0.04 0.78 -0.51 4.44 3.39 1r46A1 PRO 343 HB2 -0.84 0.07 0.08 -0.04 2.28 1.54 1r46A1 PRO 343 HB3 -2.31 -0.09 0.08 -0.04 2.02 -0.34 1r46A1 PRO 343 HG2 -0.31 0.11 0.16 -0.04 2.03 1.95 1r46A1 PRO 343 HG3 -0.34 0.01 0.06 -0.04 2.03 1.72 1r46A1 PRO 343 HD2 -0.20 0.31 0.13 -0.04 3.68 3.88 1r46A1 PRO 343 HD3 -0.34 0.02 0.04 -0.04 3.65 3.32 1r46A1 LEU 344 H -0.43 0.60 0.41 -0.55 8.37 8.40 1r46A1 LEU 344 HA -0.12 0.23 0.85 -0.75 4.35 4.55 1r46A1 LEU 344 HB2 -0.04 0.00 0.03 -0.04 1.64 1.59 1r46A1 LEU 344 HB3 -0.04 -0.04 0.19 -0.04 1.64 1.71 1r46A1 LEU 344 HG -0.06 -0.06 -0.09 -0.04 1.64 1.39 1r46A1 LEU 344 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1r46A1 LEU 344 HD23 -0.06 0.05 -0.24 -0.04 0.89 0.60 1r46A1 SER 345 H -0.03 0.21 0.19 -0.55 8.46 8.28 1r46A1 SER 345 HA -0.04 0.15 0.96 -0.75 4.49 4.82 1r46A1 SER 345 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 1r46A1 SER 345 HB3 0.00 0.01 0.06 -0.04 3.93 3.97 1r46A1 GLY 346 H 0.01 0.15 0.20 -0.55 8.43 8.24 1r46A1 GLY 346 HA2 0.04 0.03 0.34 -0.51 4.01 3.91 1r46A1 GLY 346 HA3 0.04 0.16 0.57 -0.51 4.01 4.27 1r46A1 LEU 347 H 0.06 0.11 0.03 -0.55 8.37 8.02 1r46A1 LEU 347 HA 0.23 0.03 0.27 -0.75 4.35 4.12 1r46A1 LEU 347 HB2 0.12 0.24 0.06 -0.04 1.64 2.02 1r46A1 LEU 347 HB3 0.17 -0.07 0.19 -0.04 1.64 1.89 1r46A1 LEU 347 HG 0.08 -0.09 -0.21 -0.04 1.64 1.37 1r46A1 LEU 347 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 1r46A1 LEU 347 HD23 0.13 0.01 0.02 -0.04 0.89 1.02 1r46A1 ALA 348 H 0.07 0.12 -0.39 -0.55 8.40 7.66 1r46A1 ALA 348 HA 0.26 0.25 0.97 -0.75 4.34 5.07 1r46A1 ALA 348 HB3 0.08 0.03 -0.03 -0.04 1.41 1.44 1r46A1 TRP 349 H 0.34 0.49 0.33 -0.55 7.97 8.58 1r46A1 TRP 349 HA 0.00 0.23 1.04 -0.75 4.62 5.14 1r46A1 TRP 349 HB2 0.00 -0.10 -0.04 -0.04 3.23 3.05 1r46A1 TRP 349 HB3 -0.01 0.06 -0.03 -0.04 3.23 3.21 1r46A1 TRP 349 HD1 0.03 -0.10 -0.79 -0.04 7.22 6.32 1r46A1 TRP 349 HE1 0.05 -0.03 -0.14 -0.04 10.20 10.04 1r46A1 TRP 349 HE3 -0.02 0.01 -0.22 -0.04 7.59 7.31 1r46A1 TRP 349 HZ2 0.06 0.01 -0.10 -0.04 7.44 7.37 1r46A1 TRP 349 HZ3 0.10 0.07 -0.11 -0.04 7.13 7.15 1r46A1 TRP 349 HH2 0.10 0.04 -0.12 -0.04 7.19 7.18 1r46A1 ALA 350 H 0.16 0.65 0.38 -0.55 8.40 9.03 1r46A1 ALA 350 HA 0.07 0.27 1.17 -0.75 4.34 5.10 1r46A1 ALA 350 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1r46A1 VAL 351 H 0.04 0.50 0.31 -0.55 8.24 8.55 1r46A1 VAL 351 HA 0.09 0.33 1.33 -0.75 4.13 5.13 1r46A1 VAL 351 HB 0.01 -0.12 -0.00 -0.04 2.12 1.97 1r46A1 VAL 351 HG13 0.05 0.04 -0.12 -0.04 0.97 0.90 1r46A1 VAL 351 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.68 1r46A1 ALA 352 H 0.14 0.94 0.41 -0.55 8.40 9.34 1r46A1 ALA 352 HA 0.03 0.34 1.10 -0.75 4.34 5.06 1r46A1 ALA 352 HB3 0.04 -0.02 -0.07 -0.04 1.41 1.32 1r46A1 MET 353 H 0.03 0.28 0.24 -0.55 8.47 8.48 1r46A1 MET 353 HA 0.08 0.30 1.04 -0.75 4.52 5.19 1r46A1 MET 353 HB2 0.04 0.08 0.09 -0.04 2.15 2.32 1r46A1 MET 353 HB3 0.06 -0.07 0.11 -0.04 2.03 2.09 1r46A1 MET 353 HG2 0.04 -0.01 -0.10 -0.04 2.63 2.52 1r46A1 MET 353 HG3 -0.02 0.08 -0.03 -0.04 2.56 2.55 1r46A1 MET 353 HE3 0.01 -0.01 -0.17 -0.04 2.10 1.90 1r46A1 ILE 354 H 0.13 0.59 0.24 -0.55 8.25 8.66 1r46A1 ILE 354 HA 0.04 0.33 0.95 -0.75 4.18 4.75 1r46A1 ILE 354 HB 0.12 -0.11 -0.03 -0.04 1.89 1.83 1r46A1 ILE 354 HG12 -0.11 0.00 -0.18 -0.04 1.49 1.16 1r46A1 ILE 354 HG13 -0.00 0.01 -0.12 -0.04 1.21 1.06 1r46A1 ILE 354 HG23 0.09 -0.00 -0.18 -0.04 0.93 0.80 1r46A1 ILE 354 HD13 -0.34 -0.00 -0.14 -0.04 0.88 0.36 1r46A1 ASN 355 H 0.04 0.57 0.10 -0.55 8.53 8.70 1r46A1 ASN 355 HA -0.14 0.23 0.91 -0.75 4.76 5.01 1r46A1 ASN 355 HB2 0.11 0.01 -0.10 -0.04 2.88 2.85 1r46A1 ASN 355 HB3 -0.00 0.14 -0.03 -0.04 2.79 2.85 1r46A1 ASN 355 HD21 -0.07 0.10 -0.02 -0.04 7.03 7.00 1r46A1 ASN 355 HD22 -0.03 0.03 -0.79 -0.04 7.74 6.91 1r46A1 ARG 356 H -0.07 0.34 -0.15 -0.55 8.46 8.02 1r46A1 ARG 356 HA 0.16 0.10 0.42 -0.75 4.34 4.27 1r46A1 ARG 356 HB2 -0.00 -0.04 -0.12 -0.04 1.90 1.69 1r46A1 ARG 356 HB3 0.05 -0.04 0.08 -0.04 1.80 1.86 1r46A1 ARG 356 HG2 0.10 0.04 -0.28 -0.04 1.67 1.48 1r46A1 ARG 356 HG3 0.07 0.01 -0.15 -0.04 1.67 1.55 1r46A1 ARG 356 HD2 0.28 0.03 -0.19 -0.04 3.22 3.30 1r46A1 ARG 356 HD3 0.13 0.04 -0.15 -0.04 3.22 3.19 1r46A1 GLN 357 H -0.13 0.18 -0.47 -0.55 8.47 7.50 1r46A1 GLN 357 HA -0.03 0.01 0.59 -0.75 4.36 4.17 1r46A1 GLN 357 HB2 -0.19 0.06 0.11 -0.04 2.15 2.09 1r46A1 GLN 357 HB3 -0.10 0.09 0.20 -0.04 2.02 2.16 1r46A1 GLN 357 HG2 -0.04 0.27 0.02 -0.04 2.40 2.61 1r46A1 GLN 357 HG3 -0.04 -0.09 0.04 -0.04 2.39 2.25 1r46A1 GLN 357 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 1r46A1 GLN 357 HE22 -0.05 -0.05 -0.02 -0.04 7.69 7.53 1r46A1 GLU 358 H 0.04 0.21 0.25 -0.55 8.60 8.55 1r46A1 GLU 358 HA 0.07 0.03 0.27 -0.75 4.29 3.91 1r46A1 GLU 358 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 1r46A1 GLU 358 HB3 0.08 -0.02 0.11 -0.04 1.99 2.12 1r46A1 GLU 358 HG2 0.12 0.14 0.15 -0.04 2.34 2.71 1r46A1 GLU 358 HG3 0.09 -0.03 0.06 -0.04 2.34 2.43 1r46A1 ILE 359 H -0.00 0.05 -0.52 -0.55 8.25 7.23 1r46A1 ILE 359 HA 0.00 0.23 0.91 -0.75 4.18 4.57 1r46A1 ILE 359 HB 0.01 -0.01 -0.15 -0.04 1.89 1.70 1r46A1 ILE 359 HG12 0.00 -0.13 0.16 -0.04 1.49 1.48 1r46A1 ILE 359 HG13 0.01 0.08 0.15 -0.04 1.21 1.40 1r46A1 ILE 359 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.71 1r46A1 ILE 359 HD13 0.01 0.00 0.00 -0.04 0.88 0.85 1r46A1 GLY 360 H 0.00 0.06 0.15 -0.55 8.43 8.10 1r46A1 GLY 360 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1r46A1 GLY 360 HA3 0.00 0.11 0.62 -0.51 4.01 4.24 1r46A1 GLY 361 H 0.02 0.06 0.10 -0.55 8.43 8.06 1r46A1 GLY 361 HA2 0.01 0.18 0.80 -0.51 4.01 4.49 1r46A1 GLY 361 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 1r46A1 PRO 362 HA 0.06 0.22 0.62 -0.51 4.44 4.82 1r46A1 PRO 362 HB2 0.11 0.03 -0.20 -0.04 2.28 2.18 1r46A1 PRO 362 HB3 0.05 -0.07 -0.03 -0.04 2.02 1.93 1r46A1 PRO 362 HG2 0.08 0.03 0.14 -0.04 2.03 2.24 1r46A1 PRO 362 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 1r46A1 PRO 362 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 1r46A1 PRO 362 HD3 0.03 0.11 0.17 -0.04 3.65 3.91 1r46A1 ARG 363 H 0.09 0.27 0.28 -0.55 8.46 8.54 1r46A1 ARG 363 HA 0.13 0.08 0.51 -0.75 4.34 4.31 1r46A1 ARG 363 HB2 0.17 0.02 0.07 -0.04 1.90 2.12 1r46A1 ARG 363 HB3 0.25 -0.03 0.12 -0.04 1.80 2.09 1r46A1 ARG 363 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 1r46A1 ARG 363 HG3 0.03 0.06 -0.02 -0.04 1.67 1.70 1r46A1 ARG 363 HD2 -0.09 0.01 0.06 -0.04 3.22 3.16 1r46A1 ARG 363 HD3 -0.12 0.04 0.10 -0.04 3.22 3.20 1r46A1 SER 364 H 0.14 0.21 0.14 -0.55 8.46 8.40 1r46A1 SER 364 HA -0.16 0.18 0.92 -0.75 4.49 4.68 1r46A1 SER 364 HB2 -0.55 0.02 -0.19 -0.04 3.95 3.19 1r46A1 SER 364 HB3 -1.03 0.02 -0.16 -0.04 3.93 2.72 1r46A1 TYR 365 H -0.05 0.63 0.20 -0.55 8.29 8.51 1r46A1 TYR 365 HA -0.36 0.17 0.93 -0.75 4.56 4.55 1r46A1 TYR 365 HB2 -1.29 -0.01 -0.08 -0.04 3.06 1.63 1r46A1 TYR 365 HB3 -0.40 0.01 0.03 -0.04 2.98 2.57 1r46A1 TYR 365 HD2 -0.52 -0.01 -0.10 -0.04 7.15 6.48 1r46A1 TYR 365 HE2 -0.14 -0.01 -0.09 -0.04 6.85 6.57 1r46A1 THR 366 H -0.73 0.27 0.16 -0.55 8.28 7.43 1r46A1 THR 366 HA -0.27 0.38 1.11 -0.75 4.39 4.86 1r46A1 THR 366 HB -0.17 0.03 -0.11 -0.04 4.32 4.04 1r46A1 THR 366 HG23 -0.14 -0.03 -0.30 -0.04 1.22 0.71 1r46A1 ILE 367 H -0.23 0.52 0.25 -0.55 8.25 8.24 1r46A1 ILE 367 HA -0.29 0.22 0.88 -0.75 4.18 4.24 1r46A1 ILE 367 HB -0.13 0.03 -0.01 -0.04 1.89 1.74 1r46A1 ILE 367 HG12 -0.03 0.04 -0.18 -0.04 1.49 1.28 1r46A1 ILE 367 HG13 -0.19 -0.04 -0.17 -0.04 1.21 0.77 1r46A1 ILE 367 HG23 -0.28 0.01 -0.11 -0.04 0.93 0.52 1r46A1 ILE 367 HD13 -0.13 -0.02 -0.33 -0.04 0.88 0.36 1r46A1 ALA 368 H -0.15 0.21 0.07 -0.55 8.40 7.99 1r46A1 ALA 368 HA -0.15 0.17 0.71 -0.75 4.34 4.31 1r46A1 ALA 368 HB3 -0.19 0.02 0.10 -0.04 1.41 1.30 1r46A1 VAL 369 H -0.12 0.37 0.18 -0.55 8.24 8.12 1r46A1 VAL 369 HA -0.14 -0.06 0.09 -0.75 4.13 3.26 1r46A1 VAL 369 HB -0.07 0.22 -0.15 -0.04 2.12 2.08 1r46A1 VAL 369 HG13 -0.03 -0.02 -0.31 -0.04 0.97 0.57 1r46A1 VAL 369 HG23 0.07 -0.03 -0.40 -0.04 0.95 0.54 1r46A1 ALA 370 H -0.35 0.23 -0.28 -0.55 8.40 7.45 1r46A1 ALA 370 HA -0.45 0.08 0.24 -0.75 4.34 3.45 1r46A1 ALA 370 HB3 -1.30 0.09 0.09 -0.04 1.41 0.25 1r46A1 SER 371 H -0.32 0.04 -0.18 -0.55 8.46 7.45 1r46A1 SER 371 HA -0.10 0.00 0.28 -0.75 4.49 3.91 1r46A1 SER 371 HB2 -0.08 0.01 0.07 -0.04 3.95 3.91 1r46A1 SER 371 HB3 -0.15 -0.04 0.07 -0.04 3.93 3.77 1r46A1 LEU 372 H -0.17 0.52 0.04 -0.55 8.37 8.22 1r46A1 LEU 372 HA -0.10 0.10 0.65 -0.75 4.35 4.24 1r46A1 LEU 372 HB2 -0.14 0.14 -0.33 -0.04 1.64 1.27 1r46A1 LEU 372 HB3 -0.20 -0.00 0.07 -0.04 1.64 1.46 1r46A1 LEU 372 HG -0.14 -0.06 -0.23 -0.04 1.64 1.18 1r46A1 LEU 372 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.74 1r46A1 LEU 372 HD23 -0.11 -0.03 -0.19 -0.04 0.89 0.52 1r46A1 GLY 373 H -0.38 0.42 0.00 -0.55 8.43 7.93 1r46A1 GLY 373 HA2 -1.56 0.12 0.39 -0.51 4.01 2.45 1r46A1 GLY 373 HA3 -1.31 -0.01 0.32 -0.51 4.01 2.50 1r46A1 LYS 374 H -0.31 0.95 0.10 -0.55 8.42 8.60 1r46A1 LYS 374 HA -0.03 0.06 0.20 -0.75 4.32 3.80 1r46A1 LYS 374 HB2 0.18 -0.03 -0.26 -0.04 1.87 1.71 1r46A1 LYS 374 HB3 0.13 -0.01 0.18 -0.04 1.79 2.04 1r46A1 LYS 374 HG2 0.11 -0.01 0.06 -0.04 1.46 1.58 1r46A1 LYS 374 HG3 0.27 0.05 0.04 -0.04 1.46 1.78 1r46A1 LYS 374 HD2 0.49 0.03 -0.02 -0.04 1.69 2.14 1r46A1 LYS 374 HD3 0.23 -0.03 0.01 -0.04 1.68 1.85 1r46A1 LYS 374 HE2 0.10 0.03 -0.01 -0.04 2.99 3.07 1r46A1 LYS 374 HE3 0.07 -0.04 0.00 -0.04 2.99 2.98 1r46A1 GLY 375 H -0.15 -0.00 -1.09 -0.55 8.43 6.64 1r46A1 GLY 375 HA2 0.15 0.04 0.12 -0.51 4.01 3.81 1r46A1 GLY 375 HA3 0.13 0.10 0.64 -0.51 4.01 4.37 1r46A1 VAL 376 H -0.04 0.23 -0.46 -0.55 8.24 7.42 1r46A1 VAL 376 HA 0.06 0.01 0.33 -0.75 4.13 3.77 1r46A1 VAL 376 HB 0.05 0.01 0.16 -0.04 2.12 2.30 1r46A1 VAL 376 HG13 0.20 -0.01 -0.10 -0.04 0.97 1.02 1r46A1 VAL 376 HG23 0.16 0.01 -0.01 -0.04 0.95 1.07 1r46A1 ALA 377 H -0.32 0.12 0.04 -0.55 8.40 7.69 1r46A1 ALA 377 HA 0.03 0.01 0.29 -0.75 4.34 3.92 1r46A1 ALA 377 HB3 -0.37 -0.02 -0.06 -0.04 1.41 0.92 1r46A1 CYS 378 H 0.08 0.14 -0.02 -0.55 8.50 8.15 1r46A1 CYS 378 HA 0.13 -0.07 -0.11 -0.75 4.58 3.78 1r46A1 CYS 378 HB2 0.03 0.55 0.36 -0.04 2.97 3.86 1r46A1 CYS 378 HB3 0.09 -0.09 -0.24 -0.04 2.97 2.70 1r46A1 ASN 379 H 0.13 0.69 -0.05 -0.55 8.53 8.75 1r46A1 ASN 379 HA 0.16 0.02 0.91 -0.75 4.76 5.09 1r46A1 ASN 379 HB2 0.16 0.29 0.13 -0.04 2.88 3.42 1r46A1 ASN 379 HB3 0.03 0.05 0.30 -0.04 2.79 3.13 1r46A1 ASN 379 HD21 -0.22 -0.06 -0.05 -0.04 7.03 6.66 1r46A1 ASN 379 HD22 -0.09 -0.00 0.00 -0.04 7.74 7.62 1r46A1 PRO 380 HA 0.17 0.25 0.59 -0.51 4.44 4.95 1r46A1 PRO 380 HB2 0.07 -0.06 0.16 -0.04 2.28 2.40 1r46A1 PRO 380 HB3 -0.05 0.05 0.12 -0.04 2.02 2.09 1r46A1 PRO 380 HG2 0.05 0.01 -0.06 -0.04 2.03 1.98 1r46A1 PRO 380 HG3 -0.00 0.05 0.03 -0.04 2.03 2.06 1r46A1 PRO 380 HD2 0.04 0.04 0.38 -0.04 3.68 4.10 1r46A1 PRO 380 HD3 -0.02 0.16 -0.11 -0.04 3.65 3.64 1r46A1 ALA 381 H 0.11 0.20 -0.21 -0.55 8.40 7.96 1r46A1 ALA 381 HA 0.19 0.26 1.06 -0.75 4.34 5.10 1r46A1 ALA 381 HB3 0.16 -0.00 0.01 -0.04 1.41 1.54 1r46A1 CYS 382 H 0.25 0.47 0.31 -0.55 8.50 8.98 1r46A1 CYS 382 HA 0.15 0.45 1.10 -0.75 4.58 5.53 1r46A1 CYS 382 HB2 0.17 0.32 0.13 -0.04 2.97 3.55 1r46A1 CYS 382 HB3 0.12 -0.11 -0.06 -0.04 2.97 2.88 1r46A1 PHE 383 H 0.14 0.35 0.29 -0.55 8.34 8.56 1r46A1 PHE 383 HA -0.19 0.27 1.03 -0.75 4.62 4.98 1r46A1 PHE 383 HB2 -0.34 -0.05 -0.10 -0.04 3.15 2.62 1r46A1 PHE 383 HB3 -0.14 -0.03 0.18 -0.04 3.06 3.03 1r46A1 PHE 383 HD2 -0.59 -0.03 -0.03 -0.04 7.28 6.59 1r46A1 PHE 383 HE2 -0.20 -0.10 -0.08 -0.04 7.38 6.96 1r46A1 PHE 383 HZ -0.09 -0.07 -0.08 -0.04 7.32 7.03 1r46A1 ILE 384 H -0.09 0.16 -0.04 -0.55 8.25 7.73 1r46A1 ILE 384 HA -0.19 0.25 0.57 -0.75 4.18 4.06 1r46A1 ILE 384 HB -0.25 -0.01 -0.06 -0.04 1.89 1.53 1r46A1 ILE 384 HG12 -0.20 -0.00 -0.15 -0.04 1.49 1.09 1r46A1 ILE 384 HG13 -0.14 -0.06 -0.12 -0.04 1.21 0.85 1r46A1 ILE 384 HG23 -0.20 -0.03 -0.27 -0.04 0.93 0.40 1r46A1 ILE 384 HD13 -1.06 0.01 -0.18 -0.04 0.88 -0.38 1r46A1 THR 385 H -0.18 0.31 0.25 -0.55 8.28 8.12 1r46A1 THR 385 HA -0.22 -0.16 1.01 -0.75 4.39 4.27 1r46A1 THR 385 HB -0.19 0.10 0.24 -0.04 4.32 4.43 1r46A1 THR 385 HG23 -0.47 0.08 -0.17 -0.04 1.22 0.61 1r46A1 GLN 386 H -0.07 0.03 0.03 -0.55 8.47 7.91 1r46A1 GLN 386 HA -0.04 0.11 0.53 -0.75 4.36 4.21 1r46A1 GLN 386 HB2 -0.02 0.07 0.06 -0.04 2.15 2.21 1r46A1 GLN 386 HB3 -0.01 -0.14 0.07 -0.04 2.02 1.90 1r46A1 GLN 386 HG2 0.00 -0.27 -0.25 -0.04 2.40 1.84 1r46A1 GLN 386 HG3 -0.01 0.08 0.09 -0.04 2.39 2.51 1r46A1 GLN 386 HE21 0.03 0.05 -0.03 -0.04 6.97 6.98 1r46A1 GLN 386 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1r46A1 LEU 387 H -0.02 0.67 0.54 -0.55 8.37 9.02 1r46A1 LEU 387 HA -0.01 0.16 0.97 -0.75 4.35 4.72 1r46A1 LEU 387 HB2 -0.02 0.10 -0.04 -0.04 1.64 1.65 1r46A1 LEU 387 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 1r46A1 LEU 387 HG -0.00 -0.11 -0.01 -0.04 1.64 1.48 1r46A1 LEU 387 HD13 -0.01 0.01 0.03 -0.04 0.93 0.93 1r46A1 LEU 387 HD23 -0.00 0.03 -0.13 -0.04 0.89 0.74 1r46A1 LEU 388 H -0.01 0.22 0.32 -0.55 8.37 8.36 1r46A1 LEU 388 HA 0.01 0.07 0.55 -0.75 4.35 4.22 1r46A1 LEU 388 HB2 -0.02 0.03 -0.21 -0.04 1.64 1.39 1r46A1 LEU 388 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.48 1r46A1 LEU 388 HG -0.09 -0.04 0.03 -0.04 1.64 1.50 1r46A1 LEU 388 HD13 0.00 0.06 0.13 -0.04 0.93 1.09 1r46A1 LEU 388 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.74 1r46A1 PRO 389 HA 0.01 0.09 0.35 -0.51 4.44 4.39 1r46A1 PRO 389 HB2 0.15 0.03 0.17 -0.04 2.28 2.59 1r46A1 PRO 389 HB3 -0.04 0.03 0.16 -0.04 2.02 2.13 1r46A1 PRO 389 HG2 0.06 0.05 -0.06 -0.04 2.03 2.03 1r46A1 PRO 389 HG3 0.04 0.02 0.11 -0.04 2.03 2.17 1r46A1 PRO 389 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 1r46A1 PRO 389 HD3 -0.01 0.29 0.48 -0.04 3.65 4.38 1r46A1 VAL 390 H 0.03 -0.08 -0.16 -0.55 8.24 7.48 1r46A1 VAL 390 HA 0.06 0.28 0.78 -0.75 4.13 4.49 1r46A1 VAL 390 HB 0.03 0.07 0.04 -0.04 2.12 2.22 1r46A1 VAL 390 HG13 0.06 -0.02 -0.32 -0.04 0.97 0.65 1r46A1 VAL 390 HG23 0.03 -0.02 -0.27 -0.04 0.95 0.65 1r46A1 LYS 391 H 0.01 -0.17 -0.47 -0.55 8.42 7.25 1r46A1 LYS 391 HA -0.00 0.39 0.42 -0.75 4.32 4.38 1r46A1 LYS 391 HB2 0.02 -0.04 -0.11 -0.04 1.87 1.69 1r46A1 LYS 391 HB3 0.01 0.07 0.09 -0.04 1.79 1.93 1r46A1 LYS 391 HG2 0.00 0.11 -0.01 -0.04 1.46 1.52 1r46A1 LYS 391 HG3 0.00 -0.03 0.09 -0.04 1.46 1.49 1r46A1 LYS 391 HD2 0.01 -0.05 0.00 -0.04 1.69 1.62 1r46A1 LYS 391 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1r46A1 LYS 391 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1r46A1 LYS 391 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1r46A1 ARG 392 H -0.01 0.04 0.00 -0.55 8.46 7.94 1r46A1 ARG 392 HA 0.01 0.23 0.78 -0.75 4.34 4.60 1r46A1 ARG 392 HB2 0.01 -0.08 -0.15 -0.04 1.90 1.64 1r46A1 ARG 392 HB3 -0.00 -0.09 -0.08 -0.04 1.80 1.59 1r46A1 ARG 392 HG2 0.01 -0.04 0.10 -0.04 1.67 1.71 1r46A1 ARG 392 HG3 0.01 0.06 -0.03 -0.04 1.67 1.67 1r46A1 ARG 392 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.11 1r46A1 ARG 392 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1r46A1 LYS 393 H 0.00 0.17 0.07 -0.55 8.42 8.11 1r46A1 LYS 393 HA -0.12 0.21 1.04 -0.75 4.32 4.71 1r46A1 LYS 393 HB2 0.03 -0.06 0.08 -0.04 1.87 1.88 1r46A1 LYS 393 HB3 0.06 -0.01 0.13 -0.04 1.79 1.93 1r46A1 LYS 393 HG2 0.07 0.09 -0.00 -0.04 1.46 1.58 1r46A1 LYS 393 HG3 0.02 0.05 -0.06 -0.04 1.46 1.42 1r46A1 LYS 393 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.67 1r46A1 LYS 393 HD3 0.16 -0.03 -0.02 -0.04 1.68 1.74 1r46A1 LYS 393 HE2 0.22 0.02 -0.03 -0.04 2.99 3.16 1r46A1 LYS 393 HE3 0.10 0.02 -0.04 -0.04 2.99 3.03 1r46A1 LEU 394 H -0.15 0.14 0.24 -0.55 8.37 8.05 1r46A1 LEU 394 HA 0.04 0.01 0.66 -0.75 4.35 4.30 1r46A1 LEU 394 HB2 -0.01 0.27 0.03 -0.04 1.64 1.89 1r46A1 LEU 394 HB3 0.20 -0.06 0.06 -0.04 1.64 1.80 1r46A1 LEU 394 HG -0.04 -0.21 -0.04 -0.04 1.64 1.31 1r46A1 LEU 394 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1r46A1 LEU 394 HD23 0.04 0.01 -0.10 -0.04 0.89 0.81 1r46A1 GLY 395 H 0.10 0.01 0.14 -0.55 8.43 8.13 1r46A1 GLY 395 HA2 0.32 0.08 0.31 -0.51 4.01 4.21 1r46A1 GLY 395 HA3 0.16 -0.05 0.45 -0.51 4.01 4.07 1r46A1 PHE 396 H 0.44 0.06 0.22 -0.55 8.34 8.51 1r46A1 PHE 396 HA 0.43 0.35 1.04 -0.75 4.62 5.69 1r46A1 PHE 396 HB2 0.07 -0.09 0.14 -0.04 3.15 3.23 1r46A1 PHE 396 HB3 0.12 -0.01 0.09 -0.04 3.06 3.22 1r46A1 PHE 396 HD2 0.09 -0.07 -0.02 -0.04 7.28 7.24 1r46A1 PHE 396 HE2 -0.18 -0.00 -0.05 -0.04 7.38 7.11 1r46A1 PHE 396 HZ -0.41 0.01 -0.04 -0.04 7.32 6.84 1r46A1 TYR 397 H 0.40 0.66 0.32 -0.55 8.29 9.12 1r46A1 TYR 397 HA 0.10 0.11 1.00 -0.75 4.56 5.01 1r46A1 TYR 397 HB2 0.05 -0.07 0.00 -0.04 3.06 3.00 1r46A1 TYR 397 HB3 0.03 0.09 -0.14 -0.04 2.98 2.92 1r46A1 TYR 397 HD2 0.00 -0.00 -0.40 -0.04 7.15 6.71 1r46A1 TYR 397 HE2 -0.03 0.08 -0.16 -0.04 6.85 6.71 1r46A1 GLU 398 H 0.10 0.06 0.18 -0.55 8.60 8.39 1r46A1 GLU 398 HA 0.17 0.48 0.82 -0.75 4.29 5.01 1r46A1 GLU 398 HB2 0.08 -0.08 0.20 -0.04 2.09 2.24 1r46A1 GLU 398 HB3 0.13 -0.11 0.17 -0.04 1.99 2.14 1r46A1 GLU 398 HG2 0.06 -0.01 0.08 -0.04 2.34 2.43 1r46A1 GLU 398 HG3 0.10 0.13 0.12 -0.04 2.34 2.64 1r46A1 TRP 399 H 0.31 0.25 0.34 -0.55 7.97 8.32 1r46A1 TRP 399 HA 0.01 0.19 0.27 -0.75 4.62 4.34 1r46A1 TRP 399 HB2 0.01 -0.01 0.32 -0.04 3.23 3.51 1r46A1 TRP 399 HB3 0.01 -0.09 0.10 -0.04 3.23 3.21 1r46A1 TRP 399 HD1 -0.02 0.13 -0.35 -0.04 7.22 6.94 1r46A1 TRP 399 HE1 -0.04 0.23 -0.01 -0.04 10.20 10.34 1r46A1 TRP 399 HE3 -0.00 -0.04 -0.09 -0.04 7.59 7.42 1r46A1 TRP 399 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 1r46A1 TRP 399 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.02 1r46A1 TRP 399 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.09 1r46A1 THR 400 H 0.17 -0.04 -0.29 -0.55 8.28 7.57 1r46A1 THR 400 HA -0.12 0.11 0.51 -0.75 4.39 4.13 1r46A1 THR 400 HB 0.01 0.01 -0.00 -0.04 4.32 4.30 1r46A1 THR 400 HG23 0.14 -0.00 0.01 -0.04 1.22 1.33 1r46A1 SER 401 H 0.05 -0.05 -0.19 -0.55 8.46 7.72 1r46A1 SER 401 HA 0.01 -0.03 0.32 -0.75 4.49 4.03 1r46A1 SER 401 HB2 0.18 0.25 -0.01 -0.04 3.95 4.34 1r46A1 SER 401 HB3 0.19 0.04 0.05 -0.04 3.93 4.17 1r46A1 ARG 402 H 0.05 0.18 0.22 -0.55 8.46 8.35 1r46A1 ARG 402 HA -0.04 0.14 1.01 -0.75 4.34 4.70 1r46A1 ARG 402 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.82 1r46A1 ARG 402 HB3 -0.04 -0.02 -0.10 -0.04 1.80 1.60 1r46A1 ARG 402 HG2 -0.10 0.15 -0.12 -0.04 1.67 1.56 1r46A1 ARG 402 HG3 -0.08 0.08 -0.04 -0.04 1.67 1.59 1r46A1 ARG 402 HD2 -0.06 -0.02 -0.07 -0.04 3.22 3.03 1r46A1 ARG 402 HD3 -0.07 -0.03 -0.10 -0.04 3.22 2.98 1r46A1 LEU 403 H -0.06 0.49 0.20 -0.55 8.37 8.45 1r46A1 LEU 403 HA 0.18 0.15 0.90 -0.75 4.35 4.82 1r46A1 LEU 403 HB2 -0.34 0.01 -0.13 -0.04 1.64 1.14 1r46A1 LEU 403 HB3 -0.15 -0.00 -0.01 -0.04 1.64 1.44 1r46A1 LEU 403 HG -0.10 -0.01 -0.40 -0.04 1.64 1.08 1r46A1 LEU 403 HD13 -0.12 -0.04 -0.11 -0.04 0.93 0.62 1r46A1 LEU 403 HD23 -0.25 0.00 -0.20 -0.04 0.89 0.41 1r46A1 ARG 404 H 0.06 0.22 0.14 -0.55 8.46 8.33 1r46A1 ARG 404 HA -0.09 0.36 1.17 -0.75 4.34 5.03 1r46A1 ARG 404 HB2 -0.06 -0.01 -0.14 -0.04 1.90 1.65 1r46A1 ARG 404 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1r46A1 ARG 404 HG2 -0.02 -0.05 -0.45 -0.04 1.67 1.11 1r46A1 ARG 404 HG3 -0.13 0.07 -0.30 -0.04 1.67 1.26 1r46A1 ARG 404 HD2 -0.06 0.01 -0.17 -0.04 3.22 2.96 1r46A1 ARG 404 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.06 1r46A1 SER 405 H -0.06 0.71 0.26 -0.55 8.46 8.83 1r46A1 SER 405 HA 0.09 0.08 0.79 -0.75 4.49 4.69 1r46A1 SER 405 HB2 0.01 -0.04 -0.30 -0.04 3.95 3.59 1r46A1 SER 405 HB3 0.03 0.01 -0.07 -0.04 3.93 3.85 1r46A1 HIS 406 H 0.28 0.11 0.13 -0.55 8.41 8.39 1r46A1 HIS 406 HA 0.10 0.20 0.86 -0.75 4.63 5.03 1r46A1 HIS 406 HB2 0.04 -0.08 0.07 -0.04 3.26 3.26 1r46A1 HIS 406 HB3 0.06 0.12 -0.11 -0.04 3.20 3.23 1r46A1 HIS 406 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.91 1r46A1 HIS 406 HE1 0.04 -0.01 -0.08 -0.04 7.75 7.65 1r46A1 ILE 407 H 0.19 0.64 0.18 -0.55 8.25 8.71 1r46A1 ILE 407 HA 0.10 0.13 0.95 -0.75 4.18 4.60 1r46A1 ILE 407 HB 0.27 -0.05 -0.07 -0.04 1.89 2.01 1r46A1 ILE 407 HG12 0.09 0.01 -0.26 -0.04 1.49 1.29 1r46A1 ILE 407 HG13 0.13 -0.07 -0.82 -0.04 1.21 0.41 1r46A1 ILE 407 HG23 0.07 0.05 -0.27 -0.04 0.93 0.74 1r46A1 ILE 407 HD13 0.17 -0.01 -0.21 -0.04 0.88 0.79 1r46A1 ASN 408 H 0.03 0.11 0.08 -0.55 8.53 8.21 1r46A1 ASN 408 HA 0.03 0.09 0.47 -0.75 4.76 4.59 1r46A1 ASN 408 HB2 -0.03 -0.08 0.11 -0.04 2.88 2.84 1r46A1 ASN 408 HB3 -0.02 0.07 0.04 -0.04 2.79 2.85 1r46A1 ASN 408 HD21 0.06 0.02 0.02 -0.04 7.03 7.09 1r46A1 ASN 408 HD22 0.04 -0.05 0.05 -0.04 7.74 7.73 1r46A1 PRO 409 HA -0.05 0.09 0.41 -0.51 4.44 4.38 1r46A1 PRO 409 HB2 -0.06 -0.11 -0.05 -0.04 2.28 2.02 1r46A1 PRO 409 HB3 -0.04 0.26 -0.06 -0.04 2.02 2.15 1r46A1 PRO 409 HG2 -0.02 0.13 -0.19 -0.04 2.03 1.91 1r46A1 PRO 409 HG3 -0.02 0.22 -0.18 -0.04 2.03 2.02 1r46A1 PRO 409 HD2 -0.02 0.01 0.09 -0.04 3.68 3.72 1r46A1 PRO 409 HD3 0.01 0.07 -0.06 -0.04 3.65 3.63 1r46A1 THR 410 H -0.05 0.40 0.15 -0.55 8.28 8.24 1r46A1 THR 410 HA -0.06 0.02 0.27 -0.75 4.39 3.88 1r46A1 THR 410 HB -1.56 -0.10 0.09 -0.04 4.32 2.71 1r46A1 THR 410 HG23 -0.10 -0.02 -0.24 -0.04 1.22 0.83 1r46A1 GLY 411 H -0.11 0.46 -0.63 -0.55 8.43 7.60 1r46A1 GLY 411 HA2 -0.24 0.40 0.76 -0.51 4.01 4.42 1r46A1 GLY 411 HA3 -0.12 -0.09 0.25 -0.51 4.01 3.54 1r46A1 THR 412 H -0.12 0.19 0.23 -0.55 8.28 8.03 1r46A1 THR 412 HA -0.02 0.47 0.84 -0.75 4.39 4.92 1r46A1 THR 412 HB -0.11 -0.08 -0.20 -0.04 4.32 3.89 1r46A1 THR 412 HG23 -0.05 -0.00 -0.29 -0.04 1.22 0.83 1r46A1 VAL 413 H 0.00 0.26 0.23 -0.55 8.24 8.18 1r46A1 VAL 413 HA -0.01 0.28 0.97 -0.75 4.13 4.61 1r46A1 VAL 413 HB 0.03 -0.04 0.14 -0.04 2.12 2.21 1r46A1 VAL 413 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1r46A1 VAL 413 HG23 0.04 -0.00 -0.09 -0.04 0.95 0.86 1r46A1 LEU 414 H -0.02 0.46 0.26 -0.55 8.37 8.53 1r46A1 LEU 414 HA -0.00 0.37 1.01 -0.75 4.35 4.97 1r46A1 LEU 414 HB2 -0.03 -0.05 -0.07 -0.04 1.64 1.44 1r46A1 LEU 414 HB3 -0.02 -0.14 0.08 -0.04 1.64 1.52 1r46A1 LEU 414 HG -0.00 0.02 -0.21 -0.04 1.64 1.40 1r46A1 LEU 414 HD13 0.01 0.04 -0.11 -0.04 0.93 0.82 1r46A1 LEU 414 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 1r46A1 LEU 415 H 0.00 0.74 0.41 -0.55 8.37 8.97 1r46A1 LEU 415 HA -0.03 0.15 1.00 -0.75 4.35 4.72 1r46A1 LEU 415 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1r46A1 LEU 415 HB3 -0.08 -0.05 -0.11 -0.04 1.64 1.36 1r46A1 LEU 415 HG -0.02 0.03 -0.41 -0.04 1.64 1.20 1r46A1 LEU 415 HD13 -0.07 0.00 -0.20 -0.04 0.93 0.63 1r46A1 LEU 415 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 1r46A1 GLN 416 H -0.06 0.29 0.18 -0.55 8.47 8.34 1r46A1 GLN 416 HA 0.03 0.29 1.14 -0.75 4.36 5.06 1r46A1 GLN 416 HB2 0.00 0.01 -0.04 -0.04 2.15 2.08 1r46A1 GLN 416 HB3 -0.02 0.02 0.20 -0.04 2.02 2.17 1r46A1 GLN 416 HG2 0.02 -0.02 -0.28 -0.04 2.40 2.08 1r46A1 GLN 416 HG3 0.04 0.07 -0.05 -0.04 2.39 2.41 1r46A1 GLN 416 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1r46A1 GLN 416 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.60 1r46A1 LEU 417 H 0.07 0.77 0.32 -0.55 8.37 8.99 1r46A1 LEU 417 HA -0.03 0.08 0.64 -0.75 4.35 4.29 1r46A1 LEU 417 HB2 0.08 -0.02 0.08 -0.04 1.64 1.73 1r46A1 LEU 417 HB3 0.01 -0.00 -0.12 -0.04 1.64 1.48 1r46A1 LEU 417 HG -0.11 -0.04 -0.17 -0.04 1.64 1.28 1r46A1 LEU 417 HD13 -0.03 -0.03 -0.36 -0.04 0.93 0.47 1r46A1 LEU 417 HD23 -0.10 0.02 -0.19 -0.04 0.89 0.57 1r46A1 GLU 418 H 0.06 0.04 0.16 -0.55 8.60 8.31 1r46A1 GLU 418 HA 0.12 0.23 0.93 -0.75 4.29 4.82 1r46A1 GLU 418 HB2 0.18 -0.05 0.13 -0.04 2.09 2.30 1r46A1 GLU 418 HB3 0.13 0.07 -0.01 -0.04 1.99 2.14 1r46A1 GLU 418 HG2 0.06 0.06 -0.19 -0.04 2.34 2.23 1r46A1 GLU 418 HG3 0.13 -0.00 -0.02 -0.04 2.34 2.40 1r46A1 ASN 419 H 0.13 0.38 0.23 -0.55 8.53 8.72 1r46A1 ASN 419 HA 0.13 0.40 1.12 -0.75 4.76 5.65 1r46A1 ASN 419 HB2 0.13 0.09 0.16 -0.04 2.88 3.23 1r46A1 ASN 419 HB3 0.11 0.03 0.20 -0.04 2.79 3.09 1r46A1 ASN 419 HD21 0.08 0.40 -0.02 -0.04 7.03 7.44 1r46A1 ASN 419 HD22 0.11 -0.05 -0.08 -0.04 7.74 7.67 1r46A1 THR 420 H 0.14 0.48 0.17 -0.55 8.28 8.52 1r46A1 THR 420 HA 0.12 0.08 0.26 -0.75 4.39 4.10 1r46A1 THR 420 HB 0.10 -0.03 0.05 -0.04 4.32 4.40 1r46A1 THR 420 HG23 0.07 -0.00 -0.01 -0.04 1.22 1.24 1r46A1 MET 421 H 0.08 0.01 -0.67 -0.55 8.47 7.34 1r46A1 MET 421 HA 0.05 0.03 0.12 -0.75 4.52 3.96 1r46A1 MET 421 HB2 0.05 -0.04 0.04 -0.04 2.15 2.15 1r46A1 MET 421 HB3 0.07 0.13 -0.11 -0.04 2.03 2.07 1r46A1 MET 421 HG2 0.05 0.20 0.25 -0.04 2.63 3.09 1r46A1 MET 421 HG3 0.04 -0.08 0.02 -0.04 2.56 2.50 1r46A1 MET 421 HE3 0.05 -0.02 -0.01 -0.04 2.10 2.09