============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 5 0.840 42.440 8.336 -1.012 -99.200 -91.000 TYR 11 0.840 48.097 -4.018 -9.712 -99.200 -91.000 TRP 15 1.040 37.187 -9.349 -21.286 -99.200 -91.000 TRP6 15 1.020 38.621 -7.577 -21.925 -99.200 -91.000 HIS 22 0.900 27.711 -14.988 -19.176 -99.200 -91.000 TYR 25 0.840 37.805 -4.764 -17.908 -99.200 -91.000 TRP 26 1.040 40.215 -10.167 -14.631 -99.200 -91.000 TRP6 26 1.020 42.434 -9.543 -14.100 -99.200 -91.000 PHE 39 1.000 32.724 -0.501 -6.972 -99.200 -91.000 HIS 41 0.900 28.447 -3.917 -11.773 -99.200 -91.000 HIS 51 0.900 35.231 9.254 -12.363 -99.200 -91.000 HIS 52 0.900 32.340 2.554 -9.775 -99.200 -91.000 PHE 56 1.000 37.952 0.640 -2.770 -99.200 -91.000 TYR 61 0.840 41.511 -0.478 1.332 -99.200 -91.000 PHE 66 1.000 33.050 -8.685 -10.170 -99.200 -91.000 HIS 77 0.900 25.787 -4.779 -24.341 -99.200 -91.000 TRP 86 1.040 21.484 -18.063 -5.994 -99.200 -91.000 TRP6 86 1.020 22.228 -17.201 -3.918 -99.200 -91.000 HIS 87 0.900 24.426 -19.010 -13.041 -99.200 -91.000 TRP 104 1.040 37.620 -10.664 -1.452 -99.200 -91.000 TRP6 104 1.020 38.133 -10.618 -3.763 -99.200 -91.000 PHE 107 1.000 32.827 0.913 -1.550 -99.200 -91.000 TRP 111 1.040 23.380 -6.238 -8.218 -99.200 -91.000 TRP6 111 1.020 22.039 -8.089 -7.596 -99.200 -91.000 TYR 119 0.840 31.928 -13.259 -1.853 -99.200 -91.000 HIS 123 0.900 31.429 -18.870 -1.016 -99.200 -91.000 PHE 136 1.000 17.143 -3.530 -4.652 -99.200 -91.000 HIS 144 0.900 3.643 -2.033 -4.758 -99.200 -91.000 TRP 145 1.040 10.305 3.295 -2.900 -99.200 -91.000 TRP6 145 1.020 8.956 5.035 -2.039 -99.200 -91.000 TYR 146 0.840 13.711 3.189 -8.183 -99.200 -91.000 TYR 147 0.840 12.121 -0.602 -10.969 -99.200 -91.000 PHE 154 1.000 8.291 11.125 -1.967 -99.200 -91.000 PHE 155 1.000 11.853 11.800 -7.950 -99.200 -91.000 TRP 159 1.040 4.952 5.793 -12.162 -99.200 -91.000 TRP6 159 1.020 6.615 4.112 -12.159 -99.200 -91.000 TYR 178 0.840 8.911 -0.412 -18.976 -99.200 -91.000 TRP 197 1.040 14.305 -0.571 -16.126 -99.200 -91.000 TRP6 197 1.020 12.595 -1.855 -15.110 -99.200 -91.000 TRP 200 1.040 11.870 4.930 -12.344 -99.200 -91.000 TRP6 200 1.020 10.531 6.610 -11.347 -99.200 -91.000 PHE 216 1.000 21.886 6.302 -14.914 -99.200 -91.000 PHE 221 1.000 24.071 2.429 -18.223 -99.200 -91.000 PHE 225 1.000 20.834 0.455 -14.983 -99.200 -91.000 HIS 231 0.900 17.208 -12.763 -16.177 -99.200 -91.000 TYR 232 0.840 20.484 -10.710 -11.715 -99.200 -91.000 PHE 233 1.000 15.322 -5.006 -10.119 -99.200 -91.000 HIS 235 0.900 13.660 -14.727 -13.775 -99.200 -91.000 PHE 238 1.000 17.714 -15.150 -10.917 -99.200 -91.000 HIS 254 0.900 31.780 -13.816 11.476 -99.200 -91.000 HIS 261 0.900 19.613 3.563 2.496 -99.200 -91.000 TYR 264 0.840 15.028 13.919 2.670 -99.200 -91.000 TRP 274 1.040 15.046 1.317 12.044 -99.200 -91.000 TRP6 274 1.020 16.453 2.605 13.441 -99.200 -91.000 TRP 280 1.040 25.794 -6.987 11.226 -99.200 -91.000 TRP6 280 1.020 26.450 -6.905 8.952 -99.200 -91.000 HIS 286 0.900 28.255 6.413 10.123 -99.200 -91.000 HIS 293 0.900 20.587 4.260 -4.586 -99.200 -91.000 TYR 295 0.840 30.174 6.880 -6.665 -99.200 -91.000 HIS 302 0.900 33.010 13.491 5.496 -99.200 -91.000 PHE 311 1.000 36.042 -1.424 8.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2bA1 LEU 4 HA 0.03 -0.11 0.21 -0.75 4.35 3.73 1x2bA1 LEU 4 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.53 1x2bA1 LEU 4 HB3 -0.00 0.10 -0.11 -0.04 1.64 1.59 1x2bA1 LEU 4 HG -0.13 -0.01 0.00 -0.04 1.64 1.46 1x2bA1 LEU 4 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.69 1x2bA1 LEU 4 HD23 -0.51 -0.00 0.01 -0.04 0.89 0.34 1x2bA1 ARG 5 H 0.68 0.03 0.09 -0.55 8.46 8.71 1x2bA1 ARG 5 HA -0.02 0.05 0.44 -0.75 4.34 4.05 1x2bA1 ARG 5 HB2 -0.19 -0.03 0.14 -0.04 1.90 1.78 1x2bA1 ARG 5 HB3 -0.14 0.08 0.02 -0.04 1.80 1.72 1x2bA1 ARG 5 HG2 -0.03 -0.06 0.07 -0.04 1.67 1.61 1x2bA1 ARG 5 HG3 -0.31 0.01 0.04 -0.04 1.67 1.38 1x2bA1 ARG 5 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 1x2bA1 ARG 5 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.10 1x2bA1 GLY 6 H -0.11 0.13 0.11 -0.55 8.43 8.02 1x2bA1 GLY 6 HA2 -0.06 0.14 0.78 -0.51 4.01 4.35 1x2bA1 GLY 6 HA3 -0.07 0.02 0.29 -0.51 4.01 3.74 1x2bA1 LEU 7 H -0.06 0.03 0.08 -0.55 8.37 7.86 1x2bA1 LEU 7 HA -0.08 0.15 0.49 -0.75 4.35 4.16 1x2bA1 LEU 7 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.55 1x2bA1 LEU 7 HB3 0.04 0.16 0.01 -0.04 1.64 1.82 1x2bA1 LEU 7 HG -0.01 -0.09 -0.04 -0.04 1.64 1.46 1x2bA1 LEU 7 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1x2bA1 LEU 7 HD23 0.09 0.01 -0.23 -0.04 0.89 0.72 1x2bA1 TYR 8 H 0.11 0.55 0.23 -0.55 8.29 8.63 1x2bA1 TYR 8 HA 0.02 0.04 0.49 -0.75 4.56 4.36 1x2bA1 TYR 8 HB2 0.04 0.06 0.09 -0.04 3.06 3.20 1x2bA1 TYR 8 HB3 0.04 0.03 0.10 -0.04 2.98 3.11 1x2bA1 TYR 8 HD2 0.03 0.07 -0.15 -0.04 7.15 7.06 1x2bA1 TYR 8 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.71 1x2bA1 PRO 9 HA 0.07 0.06 0.45 -0.51 4.44 4.51 1x2bA1 PRO 9 HB2 0.06 0.09 0.04 -0.04 2.28 2.42 1x2bA1 PRO 9 HB3 0.06 -0.03 0.11 -0.04 2.02 2.12 1x2bA1 PRO 9 HG2 0.10 0.05 0.04 -0.04 2.03 2.18 1x2bA1 PRO 9 HG3 0.09 0.00 0.07 -0.04 2.03 2.15 1x2bA1 PRO 9 HD2 0.31 0.06 0.21 -0.04 3.68 4.22 1x2bA1 PRO 9 HD3 0.14 0.11 0.17 -0.04 3.65 4.03 1x2bA1 PRO 10 HA 0.05 0.02 0.38 -0.51 4.44 4.38 1x2bA1 PRO 10 HB2 0.03 0.00 -0.01 -0.04 2.28 2.26 1x2bA1 PRO 10 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1x2bA1 PRO 10 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 1x2bA1 PRO 10 HG3 0.08 0.02 0.06 -0.04 2.03 2.15 1x2bA1 PRO 10 HD2 0.04 0.08 0.17 -0.04 3.68 3.94 1x2bA1 PRO 10 HD3 0.05 0.14 0.21 -0.04 3.65 4.00 1x2bA1 LEU 11 H 0.02 0.23 0.17 -0.55 8.37 8.24 1x2bA1 LEU 11 HA 0.03 0.05 0.56 -0.75 4.35 4.23 1x2bA1 LEU 11 HB2 0.04 0.00 0.10 -0.04 1.64 1.75 1x2bA1 LEU 11 HB3 0.04 0.17 -0.27 -0.04 1.64 1.54 1x2bA1 LEU 11 HG 0.03 0.01 -0.35 -0.04 1.64 1.29 1x2bA1 LEU 11 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 1x2bA1 LEU 11 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 1x2bA1 ALA 12 H 0.02 0.14 0.13 -0.55 8.40 8.15 1x2bA1 ALA 12 HA -0.00 0.04 0.66 -0.75 4.34 4.28 1x2bA1 ALA 12 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 1x2bA1 ALA 13 H -0.02 0.03 0.16 -0.55 8.40 8.03 1x2bA1 ALA 13 HA -0.04 0.08 0.58 -0.75 4.34 4.21 1x2bA1 ALA 13 HB3 -0.10 0.03 0.09 -0.04 1.41 1.39 1x2bA1 TYR 14 H -0.13 0.43 0.39 -0.55 8.29 8.42 1x2bA1 TYR 14 HA 0.01 0.12 0.70 -0.75 4.56 4.64 1x2bA1 TYR 14 HB2 0.03 -0.03 0.16 -0.04 3.06 3.17 1x2bA1 TYR 14 HB3 0.02 0.03 0.10 -0.04 2.98 3.09 1x2bA1 TYR 14 HD2 0.04 -0.03 -0.22 -0.04 7.15 6.90 1x2bA1 TYR 14 HE2 0.06 0.01 -0.35 -0.04 6.85 6.52 1x2bA1 ASP 15 H -0.21 0.26 -0.06 -0.55 8.40 7.83 1x2bA1 ASP 15 HA -0.01 0.08 0.45 -0.75 4.63 4.39 1x2bA1 ASP 15 HB2 0.23 0.19 -0.24 -0.04 2.71 2.86 1x2bA1 ASP 15 HB3 -0.02 -0.07 -0.09 -0.04 2.70 2.47 1x2bA1 SER 16 H -0.26 0.35 0.24 -0.55 8.46 8.24 1x2bA1 SER 16 HA -1.42 0.09 0.56 -0.75 4.49 2.97 1x2bA1 SER 16 HB2 -0.97 0.14 0.33 -0.04 3.95 3.41 1x2bA1 SER 16 HB3 -0.43 0.02 0.01 -0.04 3.93 3.48 1x2bA1 GLY 17 H -2.00 0.56 0.39 -0.55 8.43 6.84 1x2bA1 GLY 17 HA2 -0.18 0.03 0.37 -0.51 4.01 3.72 1x2bA1 GLY 17 HA3 -0.41 0.11 0.48 -0.51 4.01 3.69 1x2bA1 TRP 18 H 0.38 0.25 0.17 -0.55 7.97 8.23 1x2bA1 TRP 18 HA 0.11 0.30 0.78 -0.75 4.62 5.05 1x2bA1 TRP 18 HB2 0.07 -0.02 0.04 -0.04 3.23 3.27 1x2bA1 TRP 18 HB3 0.12 -0.03 -0.19 -0.04 3.23 3.09 1x2bA1 TRP 18 HD1 0.15 0.05 -0.34 -0.04 7.22 7.04 1x2bA1 TRP 18 HE1 0.11 0.54 0.16 -0.04 10.20 10.98 1x2bA1 TRP 18 HE3 -0.02 -0.09 -0.16 -0.04 7.59 7.28 1x2bA1 TRP 18 HZ2 -0.04 0.03 0.03 -0.04 7.44 7.42 1x2bA1 TRP 18 HZ3 0.03 0.01 -0.07 -0.04 7.13 7.06 1x2bA1 TRP 18 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.11 1x2bA1 LEU 19 H 0.40 0.60 0.20 -0.55 8.37 9.04 1x2bA1 LEU 19 HA 0.27 0.16 0.93 -0.75 4.35 4.97 1x2bA1 LEU 19 HB2 0.20 0.03 -0.10 -0.04 1.64 1.73 1x2bA1 LEU 19 HB3 0.20 -0.01 0.09 -0.04 1.64 1.88 1x2bA1 LEU 19 HG -0.07 0.04 -0.13 -0.04 1.64 1.44 1x2bA1 LEU 19 HD13 0.05 -0.02 -0.33 -0.04 0.93 0.59 1x2bA1 LEU 19 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 1x2bA1 ASP 20 H 0.16 0.21 0.15 -0.55 8.40 8.37 1x2bA1 ASP 20 HA 0.16 0.22 0.88 -0.75 4.63 5.14 1x2bA1 ASP 20 HB2 0.12 0.03 0.10 -0.04 2.71 2.92 1x2bA1 ASP 20 HB3 0.09 0.05 0.14 -0.04 2.70 2.93 1x2bA1 THR 21 H 0.15 0.77 0.43 -0.55 8.28 9.09 1x2bA1 THR 21 HA 0.09 0.19 0.53 -0.75 4.39 4.45 1x2bA1 THR 21 HB 0.13 0.05 0.09 -0.04 4.32 4.55 1x2bA1 THR 21 HG23 0.14 0.04 -0.02 -0.04 1.22 1.35 1x2bA1 GLY 22 H 0.09 0.05 -0.09 -0.55 8.43 7.93 1x2bA1 GLY 22 HA2 0.05 0.03 0.29 -0.51 4.01 3.88 1x2bA1 GLY 22 HA3 0.06 0.25 0.61 -0.51 4.01 4.42 1x2bA1 ASP 23 H 0.11 -0.01 -0.34 -0.55 8.40 7.60 1x2bA1 ASP 23 HA 0.05 0.29 0.92 -0.75 4.63 5.13 1x2bA1 ASP 23 HB2 0.08 0.01 0.15 -0.04 2.71 2.91 1x2bA1 ASP 23 HB3 0.10 0.08 -0.08 -0.04 2.70 2.75 1x2bA1 GLY 24 H 0.04 -0.01 -0.10 -0.55 8.43 7.81 1x2bA1 GLY 24 HA2 -0.05 0.02 0.23 -0.51 4.01 3.70 1x2bA1 GLY 24 HA3 -0.13 0.25 0.77 -0.51 4.01 4.39 1x2bA1 HIS 25 H 0.12 -0.13 0.06 -0.55 8.41 7.92 1x2bA1 HIS 25 HA 0.09 0.47 1.19 -0.75 4.63 5.62 1x2bA1 HIS 25 HB2 0.08 -0.12 0.04 -0.04 3.26 3.23 1x2bA1 HIS 25 HB3 0.12 0.01 -0.05 -0.04 3.20 3.23 1x2bA1 HIS 25 HD2 -0.01 -0.06 -0.24 -0.04 6.97 6.62 1x2bA1 HIS 25 HE1 -0.00 0.02 -0.15 -0.04 7.75 7.57 1x2bA1 ARG 26 H 0.25 0.80 0.24 -0.55 8.46 9.20 1x2bA1 ARG 26 HA 0.27 0.24 0.75 -0.75 4.34 4.84 1x2bA1 ARG 26 HB2 0.24 -0.03 0.19 -0.04 1.90 2.25 1x2bA1 ARG 26 HB3 0.33 0.00 -0.06 -0.04 1.80 2.03 1x2bA1 ARG 26 HG2 0.13 -0.01 -0.14 -0.04 1.67 1.61 1x2bA1 ARG 26 HG3 0.10 -0.04 -0.33 -0.04 1.67 1.35 1x2bA1 ARG 26 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 1x2bA1 ARG 26 HD3 0.01 0.00 -0.09 -0.04 3.22 3.10 1x2bA1 ILE 27 H 0.29 0.66 0.21 -0.55 8.25 8.86 1x2bA1 ILE 27 HA 0.31 0.06 1.00 -0.75 4.18 4.79 1x2bA1 ILE 27 HB 0.29 0.20 0.00 -0.04 1.89 2.34 1x2bA1 ILE 27 HG12 0.20 0.16 0.14 -0.04 1.49 1.95 1x2bA1 ILE 27 HG13 0.23 -0.04 0.02 -0.04 1.21 1.38 1x2bA1 ILE 27 HG23 0.21 -0.03 -0.12 -0.04 0.93 0.95 1x2bA1 ILE 27 HD13 0.06 0.00 -0.07 -0.04 0.88 0.84 1x2bA1 TYR 28 H 0.17 0.08 0.18 -0.55 8.29 8.16 1x2bA1 TYR 28 HA -0.94 0.33 0.76 -0.75 4.56 3.95 1x2bA1 TYR 28 HB2 -0.81 0.14 -0.06 -0.04 3.06 2.29 1x2bA1 TYR 28 HB3 -0.22 -0.20 0.11 -0.04 2.98 2.62 1x2bA1 TYR 28 HD2 -1.50 -0.08 -0.10 -0.04 7.15 5.42 1x2bA1 TYR 28 HE2 -0.43 -0.03 -0.10 -0.04 6.85 6.25 1x2bA1 TRP 29 H -1.45 0.58 0.46 -0.55 7.97 7.01 1x2bA1 TRP 29 HA -0.17 0.21 0.99 -0.75 4.62 4.90 1x2bA1 TRP 29 HB2 -0.11 0.05 0.04 -0.04 3.23 3.17 1x2bA1 TRP 29 HB3 -0.08 0.00 -0.15 -0.04 3.23 2.95 1x2bA1 TRP 29 HD1 -0.11 0.11 -0.15 -0.04 7.22 7.03 1x2bA1 TRP 29 HE1 -0.02 -0.01 -0.52 -0.04 10.20 9.62 1x2bA1 TRP 29 HE3 -0.18 0.05 -0.47 -0.04 7.59 6.96 1x2bA1 TRP 29 HZ2 -0.02 0.02 -0.23 -0.04 7.44 7.18 1x2bA1 TRP 29 HZ3 -0.14 0.01 -0.33 -0.04 7.13 6.63 1x2bA1 TRP 29 HH2 -0.04 0.05 -0.21 -0.04 7.19 6.95 1x2bA1 GLU 30 H 0.13 0.63 0.41 -0.55 8.60 9.24 1x2bA1 GLU 30 HA -0.36 0.13 0.88 -0.75 4.29 4.18 1x2bA1 GLU 30 HB2 -0.21 0.08 0.17 -0.04 2.09 2.10 1x2bA1 GLU 30 HB3 -0.46 -0.02 -0.12 -0.04 1.99 1.34 1x2bA1 GLU 30 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1x2bA1 GLU 30 HG3 -0.06 0.04 -0.16 -0.04 2.34 2.12 1x2bA1 LEU 31 H -0.13 0.71 0.32 -0.55 8.37 8.73 1x2bA1 LEU 31 HA -0.07 0.35 1.05 -0.75 4.35 4.92 1x2bA1 LEU 31 HB2 -0.48 -0.08 0.04 -0.04 1.64 1.09 1x2bA1 LEU 31 HB3 -0.54 0.06 -0.09 -0.04 1.64 1.02 1x2bA1 LEU 31 HG 0.27 -0.12 -0.24 -0.04 1.64 1.50 1x2bA1 LEU 31 HD13 0.08 0.02 -0.11 -0.04 0.93 0.88 1x2bA1 LEU 31 HD23 0.05 0.04 -0.12 -0.04 0.89 0.81 1x2bA1 SER 32 H -0.09 0.72 0.34 -0.55 8.46 8.87 1x2bA1 SER 32 HA -0.01 0.01 0.91 -0.75 4.49 4.65 1x2bA1 SER 32 HB2 -0.06 -0.08 -0.19 -0.04 3.95 3.58 1x2bA1 SER 32 HB3 -0.06 0.04 0.00 -0.04 3.93 3.87 1x2bA1 GLY 33 H 0.16 0.15 0.17 -0.55 8.43 8.37 1x2bA1 GLY 33 HA2 0.09 0.00 0.45 -0.51 4.01 4.04 1x2bA1 GLY 33 HA3 0.12 0.34 1.00 -0.51 4.01 4.96 1x2bA1 ASN 34 H 0.12 0.76 0.24 -0.55 8.53 9.11 1x2bA1 ASN 34 HA -0.02 0.19 0.92 -0.75 4.76 5.10 1x2bA1 ASN 34 HB2 0.01 0.13 -0.12 -0.04 2.88 2.86 1x2bA1 ASN 34 HB3 0.03 -0.06 -0.19 -0.04 2.79 2.53 1x2bA1 ASN 34 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 1x2bA1 ASN 34 HD22 -0.02 0.16 -0.00 -0.04 7.74 7.84 1x2bA1 PRO 35 HA 0.10 0.08 0.28 -0.51 4.44 4.39 1x2bA1 PRO 35 HB2 -0.13 0.05 -0.02 -0.04 2.28 2.15 1x2bA1 PRO 35 HB3 -0.52 0.01 0.05 -0.04 2.02 1.52 1x2bA1 PRO 35 HG2 -0.16 0.01 0.02 -0.04 2.03 1.86 1x2bA1 PRO 35 HG3 -0.35 0.03 0.04 -0.04 2.03 1.72 1x2bA1 PRO 35 HD2 -0.18 0.12 0.25 -0.04 3.68 3.83 1x2bA1 PRO 35 HD3 -0.66 0.14 0.05 -0.04 3.65 3.14 1x2bA1 ASN 36 H -0.03 -0.06 -0.67 -0.55 8.53 7.23 1x2bA1 ASN 36 HA 0.00 0.23 0.85 -0.75 4.76 5.09 1x2bA1 ASN 36 HB2 -0.02 -0.05 -0.04 -0.04 2.88 2.72 1x2bA1 ASN 36 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 1x2bA1 ASN 36 HD21 -0.04 -0.02 -0.07 -0.04 7.03 6.86 1x2bA1 ASN 36 HD22 -0.04 -0.02 -0.06 -0.04 7.74 7.58 1x2bA1 GLY 37 H 0.03 0.42 -0.28 -0.55 8.43 8.05 1x2bA1 GLY 37 HA2 -0.01 0.05 0.24 -0.51 4.01 3.78 1x2bA1 GLY 37 HA3 0.02 -0.08 -0.13 -0.51 4.01 3.32 1x2bA1 LYS 38 H -0.07 0.84 0.38 -0.55 8.42 9.02 1x2bA1 LYS 38 HA 0.05 0.13 0.64 -0.75 4.32 4.38 1x2bA1 LYS 38 HB2 -0.09 0.01 0.22 -0.04 1.87 1.97 1x2bA1 LYS 38 HB3 -0.24 -0.08 0.20 -0.04 1.79 1.63 1x2bA1 LYS 38 HG2 0.19 0.09 -0.09 -0.04 1.46 1.60 1x2bA1 LYS 38 HG3 0.07 -0.01 0.11 -0.04 1.46 1.59 1x2bA1 LYS 38 HD2 0.01 0.04 0.07 -0.04 1.69 1.78 1x2bA1 LYS 38 HD3 0.12 -0.09 -0.07 -0.04 1.68 1.61 1x2bA1 LYS 38 HE2 0.19 -0.07 -0.01 -0.04 2.99 3.06 1x2bA1 LYS 38 HE3 0.10 -0.02 0.02 -0.04 2.99 3.05 1x2bA1 PRO 39 HA 0.22 0.24 0.65 -0.51 4.44 5.04 1x2bA1 PRO 39 HB2 0.33 -0.05 0.01 -0.04 2.28 2.53 1x2bA1 PRO 39 HB3 0.14 0.06 0.13 -0.04 2.02 2.31 1x2bA1 PRO 39 HG2 0.20 0.01 0.38 -0.04 2.03 2.57 1x2bA1 PRO 39 HG3 0.08 -0.00 0.23 -0.04 2.03 2.30 1x2bA1 PRO 39 HD2 0.10 0.03 0.34 -0.04 3.68 4.10 1x2bA1 PRO 39 HD3 0.08 0.27 0.33 -0.04 3.65 4.29 1x2bA1 ALA 40 H 0.19 0.60 0.48 -0.55 8.40 9.12 1x2bA1 ALA 40 HA 0.06 0.12 0.85 -0.75 4.34 4.61 1x2bA1 ALA 40 HB3 -0.14 -0.01 -0.06 -0.04 1.41 1.16 1x2bA1 VAL 41 H -0.41 0.67 0.36 -0.55 8.24 8.32 1x2bA1 VAL 41 HA -0.39 0.28 1.09 -0.75 4.13 4.36 1x2bA1 VAL 41 HB -2.61 0.03 -0.08 -0.04 2.12 -0.59 1x2bA1 VAL 41 HG13 -1.03 0.00 -0.05 -0.04 0.97 -0.15 1x2bA1 VAL 41 HG23 -0.36 0.00 -0.11 -0.04 0.95 0.44 1x2bA1 PHE 42 H 0.01 0.54 0.30 -0.55 8.34 8.64 1x2bA1 PHE 42 HA 0.04 0.26 0.95 -0.75 4.62 5.12 1x2bA1 PHE 42 HB2 -0.09 0.06 -0.05 -0.04 3.15 3.02 1x2bA1 PHE 42 HB3 -0.09 -0.07 0.14 -0.04 3.06 2.99 1x2bA1 PHE 42 HD2 -0.13 -0.00 -0.13 -0.04 7.28 6.98 1x2bA1 PHE 42 HE2 -0.28 -0.06 -0.12 -0.04 7.38 6.88 1x2bA1 PHE 42 HZ -0.95 -0.09 -0.07 -0.04 7.32 6.16 1x2bA1 ILE 43 H -0.50 0.81 0.38 -0.55 8.25 8.39 1x2bA1 ILE 43 HA -0.48 0.12 0.93 -0.75 4.18 3.99 1x2bA1 ILE 43 HB -0.36 -0.11 0.22 -0.04 1.89 1.59 1x2bA1 ILE 43 HG12 -0.24 0.15 -0.08 -0.04 1.49 1.28 1x2bA1 ILE 43 HG13 -0.22 0.01 -0.12 -0.04 1.21 0.84 1x2bA1 ILE 43 HG23 -0.33 0.01 -0.04 -0.04 0.93 0.53 1x2bA1 ILE 43 HD13 -0.15 0.02 -0.24 -0.04 0.88 0.46 1x2bA1 HIS 44 H -0.54 0.16 0.12 -0.55 8.41 7.61 1x2bA1 HIS 44 HA -0.36 0.08 0.51 -0.75 4.63 4.11 1x2bA1 HIS 44 HB2 0.11 0.09 0.00 -0.04 3.26 3.42 1x2bA1 HIS 44 HB3 0.09 0.03 -0.07 -0.04 3.20 3.20 1x2bA1 HIS 44 HD2 -0.11 0.26 0.08 -0.04 6.97 7.15 1x2bA1 HIS 44 HE1 0.04 -0.05 0.04 -0.04 7.75 7.73 1x2bA1 GLY 45 H 0.28 0.12 0.12 -0.55 8.43 8.40 1x2bA1 GLY 45 HA2 0.44 0.06 0.69 -0.51 4.01 4.70 1x2bA1 GLY 45 HA3 0.35 0.02 0.43 -0.51 4.01 4.31 1x2bA1 GLY 46 H 0.47 0.10 0.13 -0.55 8.43 8.58 1x2bA1 GLY 46 HA2 0.41 0.10 0.27 -0.51 4.01 4.28 1x2bA1 GLY 46 HA3 0.21 -0.00 0.61 -0.51 4.01 4.32 1x2bA1 PRO 47 HA -0.42 0.08 0.05 -0.51 4.44 3.64 1x2bA1 PRO 47 HB2 -1.03 0.09 -0.12 -0.04 2.28 1.19 1x2bA1 PRO 47 HB3 -2.43 0.01 -0.02 -0.04 2.02 -0.46 1x2bA1 PRO 47 HG2 -0.82 0.09 -0.22 -0.04 2.03 1.03 1x2bA1 PRO 47 HG3 -1.63 0.04 0.00 -0.04 2.03 0.40 1x2bA1 PRO 47 HD2 -0.38 0.18 0.49 -0.04 3.68 3.92 1x2bA1 PRO 47 HD3 -1.02 0.02 0.10 -0.04 3.65 2.70 1x2bA1 GLY 48 H 0.02 0.11 0.05 -0.55 8.43 8.06 1x2bA1 GLY 48 HA2 0.01 0.03 0.20 -0.51 4.01 3.74 1x2bA1 GLY 48 HA3 -0.08 0.25 0.50 -0.51 4.01 4.16 1x2bA1 GLY 49 H 0.23 0.30 -0.03 -0.55 8.43 8.39 1x2bA1 GLY 49 HA2 0.28 0.10 0.38 -0.51 4.01 4.26 1x2bA1 GLY 49 HA3 0.25 -0.01 0.16 -0.51 4.01 3.90 1x2bA1 GLY 50 H -1.37 -0.03 -0.08 -0.55 8.43 6.41 1x2bA1 GLY 50 HA2 -0.48 -0.08 0.30 -0.51 4.01 3.23 1x2bA1 GLY 50 HA3 -0.12 0.18 0.51 -0.51 4.01 4.07 1x2bA1 ILE 51 H 0.02 0.05 0.08 -0.55 8.25 7.86 1x2bA1 ILE 51 HA 0.36 0.14 0.68 -0.75 4.18 4.60 1x2bA1 ILE 51 HB 0.17 0.05 -0.01 -0.04 1.89 2.06 1x2bA1 ILE 51 HG12 0.12 -0.11 -0.06 -0.04 1.49 1.39 1x2bA1 ILE 51 HG13 0.07 0.02 -0.34 -0.04 1.21 0.92 1x2bA1 ILE 51 HG23 0.27 -0.01 -0.14 -0.04 0.93 1.01 1x2bA1 ILE 51 HD13 0.19 0.02 -0.28 -0.04 0.88 0.77 1x2bA1 SER 52 H 0.25 0.21 0.17 -0.55 8.46 8.54 1x2bA1 SER 52 HA -0.11 0.25 0.72 -0.75 4.49 4.60 1x2bA1 SER 52 HB2 -0.16 0.08 0.09 -0.04 3.95 3.92 1x2bA1 SER 52 HB3 -0.17 0.08 -0.16 -0.04 3.93 3.64 1x2bA1 PRO 53 HA -0.13 0.12 0.42 -0.51 4.44 4.35 1x2bA1 PRO 53 HB2 -0.22 0.08 0.01 -0.04 2.28 2.11 1x2bA1 PRO 53 HB3 -0.14 0.07 0.11 -0.04 2.02 2.01 1x2bA1 PRO 53 HG2 -0.62 -0.01 0.08 -0.04 2.03 1.44 1x2bA1 PRO 53 HG3 -0.24 0.10 0.07 -0.04 2.03 1.91 1x2bA1 PRO 53 HD2 -0.23 0.10 0.22 -0.04 3.68 3.73 1x2bA1 PRO 53 HD3 -0.15 0.18 0.14 -0.04 3.65 3.77 1x2bA1 HIS 54 H -0.49 0.09 -0.31 -0.55 8.41 7.16 1x2bA1 HIS 54 HA -0.06 0.14 0.34 -0.75 4.63 4.30 1x2bA1 HIS 54 HB2 -0.19 -0.03 -0.07 -0.04 3.26 2.93 1x2bA1 HIS 54 HB3 -0.00 0.06 -0.02 -0.04 3.20 3.19 1x2bA1 HIS 54 HD2 -0.08 -0.01 -0.02 -0.04 6.97 6.81 1x2bA1 HIS 54 HE1 -0.03 0.04 -0.02 -0.04 7.75 7.70 1x2bA1 HIS 55 H -0.35 0.35 -0.35 -0.55 8.41 7.52 1x2bA1 HIS 55 HA -0.37 0.06 0.31 -0.75 4.63 3.87 1x2bA1 HIS 55 HB2 -0.53 0.10 0.01 -0.04 3.26 2.80 1x2bA1 HIS 55 HB3 -1.55 0.04 -0.01 -0.04 3.20 1.64 1x2bA1 HIS 55 HD2 -0.57 0.06 -0.10 -0.04 6.97 6.32 1x2bA1 HIS 55 HE1 0.08 0.18 0.00 -0.04 7.75 7.96 1x2bA1 ARG 56 H -0.07 0.40 -0.43 -0.55 8.46 7.81 1x2bA1 ARG 56 HA -0.00 0.06 0.35 -0.75 4.34 4.00 1x2bA1 ARG 56 HB2 -0.00 0.08 0.05 -0.04 1.90 1.99 1x2bA1 ARG 56 HB3 0.01 -0.00 -0.04 -0.04 1.80 1.72 1x2bA1 ARG 56 HG2 -0.05 -0.07 -0.07 -0.04 1.67 1.44 1x2bA1 ARG 56 HG3 -0.06 0.06 0.11 -0.04 1.67 1.73 1x2bA1 ARG 56 HD2 -0.02 0.28 0.01 -0.04 3.22 3.45 1x2bA1 ARG 56 HD3 -0.03 -0.04 -0.14 -0.04 3.22 2.98 1x2bA1 GLN 57 H 0.04 0.19 -0.26 -0.55 8.47 7.90 1x2bA1 GLN 57 HA 0.15 0.17 0.35 -0.75 4.36 4.27 1x2bA1 GLN 57 HB2 0.09 -0.02 0.01 -0.04 2.15 2.19 1x2bA1 GLN 57 HB3 0.13 0.31 0.05 -0.04 2.02 2.46 1x2bA1 GLN 57 HG2 0.08 0.07 -0.18 -0.04 2.40 2.33 1x2bA1 GLN 57 HG3 0.06 -0.05 0.05 -0.04 2.39 2.41 1x2bA1 GLN 57 HE21 0.10 -0.15 -0.06 -0.04 6.97 6.82 1x2bA1 GLN 57 HE22 0.09 0.85 -0.03 -0.04 7.69 8.55 1x2bA1 LEU 58 H 0.01 0.28 -0.89 -0.55 8.37 7.22 1x2bA1 LEU 58 HA -0.13 0.04 0.47 -0.75 4.35 3.98 1x2bA1 LEU 58 HB2 -0.52 0.27 -0.01 -0.04 1.64 1.34 1x2bA1 LEU 58 HB3 -1.30 -0.02 -0.06 -0.04 1.64 0.22 1x2bA1 LEU 58 HG -0.44 -0.06 -0.07 -0.04 1.64 1.02 1x2bA1 LEU 58 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1x2bA1 LEU 58 HD23 -0.03 -0.04 -0.12 -0.04 0.89 0.66 1x2bA1 PHE 59 H 0.23 0.36 -0.32 -0.55 8.34 8.06 1x2bA1 PHE 59 HA 0.07 0.16 0.86 -0.75 4.62 4.95 1x2bA1 PHE 59 HB2 -0.05 0.05 -0.16 -0.04 3.15 2.95 1x2bA1 PHE 59 HB3 -0.23 0.01 -0.07 -0.04 3.06 2.72 1x2bA1 PHE 59 HD2 -0.60 0.10 -0.13 -0.04 7.28 6.61 1x2bA1 PHE 59 HE2 -0.33 0.06 -0.12 -0.04 7.38 6.95 1x2bA1 PHE 59 HZ -0.47 -0.07 -0.15 -0.04 7.32 6.60 1x2bA1 ASP 60 H 0.33 0.16 0.02 -0.55 8.40 8.36 1x2bA1 ASP 60 HA -1.09 0.11 0.39 -0.75 4.63 3.29 1x2bA1 ASP 60 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 1x2bA1 ASP 60 HB3 0.08 -0.04 0.13 -0.04 2.70 2.83 1x2bA1 PRO 61 HA 0.01 0.10 0.45 -0.51 4.44 4.50 1x2bA1 PRO 61 HB2 -0.01 0.02 0.02 -0.04 2.28 2.28 1x2bA1 PRO 61 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1x2bA1 PRO 61 HG2 -0.10 -0.03 0.06 -0.04 2.03 1.92 1x2bA1 PRO 61 HG3 -0.07 0.06 0.07 -0.04 2.03 2.05 1x2bA1 PRO 61 HD2 -0.69 0.02 0.24 -0.04 3.68 3.20 1x2bA1 PRO 61 HD3 -0.55 0.24 0.23 -0.04 3.65 3.53 1x2bA1 GLU 62 H -0.09 0.04 -0.30 -0.55 8.60 7.72 1x2bA1 GLU 62 HA -0.01 0.25 0.83 -0.75 4.29 4.61 1x2bA1 GLU 62 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 1x2bA1 GLU 62 HB3 -0.02 -0.00 -0.03 -0.04 1.99 1.89 1x2bA1 GLU 62 HG2 -0.07 -0.09 -0.00 -0.04 2.34 2.14 1x2bA1 GLU 62 HG3 -0.03 0.07 -0.13 -0.04 2.34 2.20 1x2bA1 ARG 63 H -0.02 0.15 -0.20 -0.55 8.46 7.83 1x2bA1 ARG 63 HA -0.07 0.26 1.06 -0.75 4.34 4.83 1x2bA1 ARG 63 HB2 -0.10 -0.10 0.05 -0.04 1.90 1.71 1x2bA1 ARG 63 HB3 -0.27 0.07 0.09 -0.04 1.80 1.65 1x2bA1 ARG 63 HG2 -0.06 0.05 0.03 -0.04 1.67 1.65 1x2bA1 ARG 63 HG3 -0.05 -0.14 -0.20 -0.04 1.67 1.24 1x2bA1 ARG 63 HD2 -0.03 -0.11 -0.06 -0.04 3.22 2.99 1x2bA1 ARG 63 HD3 -0.08 0.33 0.07 -0.04 3.22 3.50 1x2bA1 TYR 64 H 0.11 0.32 0.07 -0.55 8.29 8.23 1x2bA1 TYR 64 HA 0.05 0.31 1.14 -0.75 4.56 5.31 1x2bA1 TYR 64 HB2 0.08 0.05 -0.03 -0.04 3.06 3.12 1x2bA1 TYR 64 HB3 -0.05 0.00 -0.22 -0.04 2.98 2.67 1x2bA1 TYR 64 HD2 0.13 0.06 -0.06 -0.04 7.15 7.24 1x2bA1 TYR 64 HE2 0.20 0.02 -0.15 -0.04 6.85 6.88 1x2bA1 LYS 65 H 0.21 0.86 -0.07 -0.55 8.42 8.87 1x2bA1 LYS 65 HA 0.16 0.03 0.63 -0.75 4.32 4.39 1x2bA1 LYS 65 HB2 0.12 0.19 -0.23 -0.04 1.87 1.91 1x2bA1 LYS 65 HB3 0.14 -0.04 -0.20 -0.04 1.79 1.66 1x2bA1 LYS 65 HG2 0.16 -0.09 -0.28 -0.04 1.46 1.21 1x2bA1 LYS 65 HG3 0.23 -0.09 -0.22 -0.04 1.46 1.34 1x2bA1 LYS 65 HD2 0.10 0.19 -0.12 -0.04 1.69 1.82 1x2bA1 LYS 65 HD3 0.12 -0.08 -0.08 -0.04 1.68 1.60 1x2bA1 LYS 65 HE2 0.11 -0.12 -0.08 -0.04 2.99 2.86 1x2bA1 LYS 65 HE3 0.18 -0.07 -0.03 -0.04 2.99 3.03 1x2bA1 VAL 66 H 0.01 0.82 0.19 -0.55 8.24 8.71 1x2bA1 VAL 66 HA -0.17 0.28 1.02 -0.75 4.13 4.50 1x2bA1 VAL 66 HB -0.23 -0.07 0.03 -0.04 2.12 1.80 1x2bA1 VAL 66 HG13 -0.57 -0.02 -0.32 -0.04 0.97 0.01 1x2bA1 VAL 66 HG23 -0.69 0.02 -0.24 -0.04 0.95 0.01 1x2bA1 LEU 67 H -0.07 0.78 0.42 -0.55 8.37 8.96 1x2bA1 LEU 67 HA 0.06 0.25 1.06 -0.75 4.35 4.97 1x2bA1 LEU 67 HB2 0.19 0.04 0.03 -0.04 1.64 1.86 1x2bA1 LEU 67 HB3 0.10 0.00 0.20 -0.04 1.64 1.90 1x2bA1 LEU 67 HG 0.15 -0.00 -0.04 -0.04 1.64 1.71 1x2bA1 LEU 67 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 1x2bA1 LEU 67 HD23 0.10 -0.03 -0.34 -0.04 0.89 0.58 1x2bA1 LEU 68 H 0.09 0.66 0.39 -0.55 8.37 8.97 1x2bA1 LEU 68 HA 0.19 0.18 0.98 -0.75 4.35 4.95 1x2bA1 LEU 68 HB2 0.05 -0.04 0.00 -0.04 1.64 1.61 1x2bA1 LEU 68 HB3 0.09 -0.08 0.01 -0.04 1.64 1.62 1x2bA1 LEU 68 HG -0.05 0.05 -0.36 -0.04 1.64 1.24 1x2bA1 LEU 68 HD13 -0.07 0.03 -0.19 -0.04 0.93 0.66 1x2bA1 LEU 68 HD23 -0.21 -0.00 -0.26 -0.04 0.89 0.38 1x2bA1 PHE 69 H 0.01 0.32 0.24 -0.55 8.34 8.35 1x2bA1 PHE 69 HA 0.12 0.12 0.75 -0.75 4.62 4.85 1x2bA1 PHE 69 HB2 0.14 0.23 0.09 -0.04 3.15 3.56 1x2bA1 PHE 69 HB3 0.13 0.01 -0.22 -0.04 3.06 2.94 1x2bA1 PHE 69 HD2 0.04 0.07 -0.30 -0.04 7.28 7.05 1x2bA1 PHE 69 HE2 -0.09 -0.01 -0.13 -0.04 7.38 7.10 1x2bA1 PHE 69 HZ -0.14 0.00 -0.10 -0.04 7.32 7.05 1x2bA1 ASP 70 H 0.30 0.48 0.23 -0.55 8.40 8.86 1x2bA1 ASP 70 HA 0.25 -0.06 0.73 -0.75 4.63 4.80 1x2bA1 ASP 70 HB2 0.21 -0.04 0.27 -0.04 2.71 3.11 1x2bA1 ASP 70 HB3 0.16 0.37 0.09 -0.04 2.70 3.27 1x2bA1 GLN 71 H 0.67 -0.01 0.13 -0.55 8.47 8.72 1x2bA1 GLN 71 HA 0.29 0.12 0.45 -0.75 4.36 4.47 1x2bA1 GLN 71 HB2 0.20 -0.13 0.08 -0.04 2.15 2.25 1x2bA1 GLN 71 HB3 0.12 0.07 0.02 -0.04 2.02 2.19 1x2bA1 GLN 71 HG2 0.14 0.04 0.00 -0.04 2.40 2.54 1x2bA1 GLN 71 HG3 -0.34 0.05 -0.04 -0.04 2.39 2.02 1x2bA1 GLN 71 HE21 -0.66 0.26 0.01 -0.04 6.97 6.54 1x2bA1 GLN 71 HE22 -1.04 0.04 0.07 -0.04 7.69 6.71 1x2bA1 ARG 72 H 0.12 0.09 0.09 -0.55 8.46 8.20 1x2bA1 ARG 72 HA 0.09 -0.02 0.28 -0.75 4.34 3.94 1x2bA1 ARG 72 HB2 -0.09 -0.06 0.07 -0.04 1.90 1.78 1x2bA1 ARG 72 HB3 -0.43 0.15 -0.09 -0.04 1.80 1.39 1x2bA1 ARG 72 HG2 -0.56 0.02 -0.03 -0.04 1.67 1.06 1x2bA1 ARG 72 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.60 1x2bA1 ARG 72 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1x2bA1 ARG 72 HD3 -0.05 -0.08 -0.02 -0.04 3.22 3.04 1x2bA1 GLY 73 H 0.17 0.11 -0.05 -0.55 8.43 8.11 1x2bA1 GLY 73 HA2 0.08 0.24 0.35 -0.51 4.01 4.17 1x2bA1 GLY 73 HA3 0.01 0.19 0.50 -0.51 4.01 4.20 1x2bA1 CYS 74 H 0.09 0.46 -0.20 -0.55 8.50 8.30 1x2bA1 CYS 74 HA 0.01 0.20 0.99 -0.75 4.58 5.03 1x2bA1 CYS 74 HB2 -0.02 0.12 -0.01 -0.04 2.97 3.01 1x2bA1 CYS 74 HB3 -0.02 0.06 -0.20 -0.04 2.97 2.76 1x2bA1 GLY 75 H 0.09 0.20 0.10 -0.55 8.43 8.28 1x2bA1 GLY 75 HA2 0.05 0.08 0.35 -0.51 4.01 3.99 1x2bA1 GLY 75 HA3 0.03 -0.09 0.51 -0.51 4.01 3.95 1x2bA1 ARG 76 H -0.02 0.07 0.25 -0.55 8.46 8.21 1x2bA1 ARG 76 HA 0.10 0.21 0.74 -0.75 4.34 4.63 1x2bA1 ARG 76 HB2 -0.68 -0.03 0.09 -0.04 1.90 1.24 1x2bA1 ARG 76 HB3 -0.05 0.03 0.14 -0.04 1.80 1.88 1x2bA1 ARG 76 HG2 -0.16 0.06 -0.10 -0.04 1.67 1.43 1x2bA1 ARG 76 HG3 -0.29 -0.10 -0.04 -0.04 1.67 1.19 1x2bA1 ARG 76 HD2 -0.44 -0.00 -0.04 -0.04 3.22 2.69 1x2bA1 ARG 76 HD3 -1.78 0.00 -0.03 -0.04 3.22 1.37 1x2bA1 SER 77 H 0.18 0.38 -0.12 -0.55 8.46 8.34 1x2bA1 SER 77 HA 0.42 0.14 0.78 -0.75 4.49 5.07 1x2bA1 SER 77 HB2 0.20 0.18 0.04 -0.04 3.95 4.34 1x2bA1 SER 77 HB3 0.26 -0.04 -0.08 -0.04 3.93 4.03 1x2bA1 ARG 78 H 0.36 0.58 0.34 -0.55 8.46 9.19 1x2bA1 ARG 78 HA 0.17 0.05 0.71 -0.75 4.34 4.51 1x2bA1 ARG 78 HB2 0.11 -0.02 0.09 -0.04 1.90 2.03 1x2bA1 ARG 78 HB3 0.07 -0.02 0.07 -0.04 1.80 1.87 1x2bA1 ARG 78 HG2 0.25 0.11 -0.02 -0.04 1.67 1.97 1x2bA1 ARG 78 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1x2bA1 ARG 78 HD2 0.10 -0.10 -0.07 -0.04 3.22 3.11 1x2bA1 ARG 78 HD3 0.20 0.10 -0.77 -0.04 3.22 2.72 1x2bA1 PRO 79 HA 0.07 -0.02 0.41 -0.51 4.44 4.40 1x2bA1 PRO 79 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 1x2bA1 PRO 79 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1x2bA1 PRO 79 HG2 -0.13 0.04 0.12 -0.04 2.03 2.02 1x2bA1 PRO 79 HG3 -0.05 -0.01 0.05 -0.04 2.03 1.98 1x2bA1 PRO 79 HD2 -0.18 0.01 0.31 -0.04 3.68 3.77 1x2bA1 PRO 79 HD3 -0.16 0.39 0.65 -0.04 3.65 4.49 1x2bA1 HIS 80 H 0.17 0.07 0.13 -0.55 8.41 8.23 1x2bA1 HIS 80 HA 0.06 0.16 0.39 -0.75 4.63 4.49 1x2bA1 HIS 80 HB2 0.05 0.05 0.07 -0.04 3.26 3.38 1x2bA1 HIS 80 HB3 0.02 -0.06 0.13 -0.04 3.20 3.25 1x2bA1 HIS 80 HD2 0.03 0.03 -0.00 -0.04 6.97 6.99 1x2bA1 HIS 80 HE1 0.00 -0.01 0.06 -0.04 7.75 7.75 1x2bA1 ALA 81 H -0.41 0.87 0.43 -0.55 8.40 8.74 1x2bA1 ALA 81 HA -0.28 0.06 0.41 -0.75 4.34 3.78 1x2bA1 ALA 81 HB3 -0.26 0.03 0.01 -0.04 1.41 1.15 1x2bA1 SER 82 H -0.03 0.23 -0.18 -0.55 8.46 7.93 1x2bA1 SER 82 HA -0.04 0.07 0.60 -0.75 4.49 4.36 1x2bA1 SER 82 HB2 -0.00 -0.01 -0.05 -0.04 3.95 3.85 1x2bA1 SER 82 HB3 0.11 0.14 0.09 -0.04 3.93 4.22 1x2bA1 LEU 83 H -0.09 0.16 0.14 -0.55 8.37 8.03 1x2bA1 LEU 83 HA -0.24 0.21 0.71 -0.75 4.35 4.28 1x2bA1 LEU 83 HB2 -0.20 -0.01 0.04 -0.04 1.64 1.42 1x2bA1 LEU 83 HB3 -0.69 -0.02 0.12 -0.04 1.64 1.01 1x2bA1 LEU 83 HG -0.17 0.10 -0.10 -0.04 1.64 1.43 1x2bA1 LEU 83 HD13 -0.19 -0.00 -0.03 -0.04 0.93 0.66 1x2bA1 LEU 83 HD23 -0.25 0.00 -0.38 -0.04 0.89 0.22 1x2bA1 ASP 84 H -0.02 0.05 -0.20 -0.55 8.40 7.68 1x2bA1 ASP 84 HA -0.03 0.08 0.59 -0.75 4.63 4.51 1x2bA1 ASP 84 HB2 -0.02 0.03 0.03 -0.04 2.71 2.71 1x2bA1 ASP 84 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 1x2bA1 ASN 85 H -0.05 0.14 0.11 -0.55 8.53 8.18 1x2bA1 ASN 85 HA -0.31 -0.01 0.25 -0.75 4.76 3.94 1x2bA1 ASN 85 HB2 0.05 0.13 -0.28 -0.04 2.88 2.74 1x2bA1 ASN 85 HB3 -0.32 -0.06 0.19 -0.04 2.79 2.56 1x2bA1 ASN 85 HD21 0.05 -0.02 0.02 -0.04 7.03 7.03 1x2bA1 ASN 85 HD22 0.04 0.24 0.01 -0.04 7.74 7.98 1x2bA1 ASN 86 H -0.12 0.23 -0.55 -0.55 8.53 7.55 1x2bA1 ASN 86 HA -0.15 0.12 0.81 -0.75 4.76 4.79 1x2bA1 ASN 86 HB2 -0.05 0.15 -0.37 -0.04 2.88 2.57 1x2bA1 ASN 86 HB3 -0.03 0.00 0.02 -0.04 2.79 2.74 1x2bA1 ASN 86 HD21 0.04 0.08 -0.09 -0.04 7.03 7.03 1x2bA1 ASN 86 HD22 -0.00 0.44 -0.01 -0.04 7.74 8.12 1x2bA1 THR 87 H -0.05 0.19 -0.03 -0.55 8.28 7.83 1x2bA1 THR 87 HA -1.10 0.31 0.82 -0.75 4.39 3.66 1x2bA1 THR 87 HB -1.78 0.05 0.08 -0.04 4.32 2.63 1x2bA1 THR 87 HG23 -0.46 0.04 -0.29 -0.04 1.22 0.48 1x2bA1 THR 88 H -0.49 0.29 0.07 -0.55 8.28 7.61 1x2bA1 THR 88 HA 0.25 0.04 0.33 -0.75 4.39 4.26 1x2bA1 THR 88 HB -1.03 0.05 0.13 -0.04 4.32 3.43 1x2bA1 THR 88 HG23 -0.66 -0.00 -0.11 -0.04 1.22 0.40 1x2bA1 TRP 89 H -0.63 0.14 -0.14 -0.55 7.97 6.80 1x2bA1 TRP 89 HA 0.05 0.13 0.42 -0.75 4.62 4.47 1x2bA1 TRP 89 HB2 -0.15 -0.02 0.00 -0.04 3.23 3.02 1x2bA1 TRP 89 HB3 -0.07 0.07 0.04 -0.04 3.23 3.23 1x2bA1 TRP 89 HD1 -0.01 -0.04 0.05 -0.04 7.22 7.18 1x2bA1 TRP 89 HE1 0.15 0.74 0.23 -0.04 10.20 11.28 1x2bA1 TRP 89 HE3 0.03 -0.02 -0.04 -0.04 7.59 7.53 1x2bA1 TRP 89 HZ2 0.08 -0.03 0.02 -0.04 7.44 7.47 1x2bA1 TRP 89 HZ3 0.01 0.14 -0.09 -0.04 7.13 7.16 1x2bA1 TRP 89 HH2 0.03 -0.00 -0.04 -0.04 7.19 7.13 1x2bA1 HIS 90 H 0.13 0.14 -0.34 -0.55 8.41 7.79 1x2bA1 HIS 90 HA 0.10 0.13 0.50 -0.75 4.63 4.60 1x2bA1 HIS 90 HB2 -0.01 -0.00 0.13 -0.04 3.26 3.34 1x2bA1 HIS 90 HB3 0.02 0.04 0.03 -0.04 3.20 3.25 1x2bA1 HIS 90 HD2 0.05 0.02 0.01 -0.04 6.97 7.01 1x2bA1 HIS 90 HE1 -0.04 0.01 -0.10 -0.04 7.75 7.58 1x2bA1 LEU 91 H 0.16 0.45 -0.09 -0.55 8.37 8.34 1x2bA1 LEU 91 HA 0.14 -0.01 0.40 -0.75 4.35 4.13 1x2bA1 LEU 91 HB2 0.16 0.20 0.11 -0.04 1.64 2.07 1x2bA1 LEU 91 HB3 0.19 -0.04 0.01 -0.04 1.64 1.76 1x2bA1 LEU 91 HG 0.24 0.30 -0.00 -0.04 1.64 2.14 1x2bA1 LEU 91 HD13 0.33 -0.01 -0.09 -0.04 0.93 1.12 1x2bA1 LEU 91 HD23 0.14 -0.02 -0.00 -0.04 0.89 0.97 1x2bA1 VAL 92 H 0.12 0.40 -0.24 -0.55 8.24 7.97 1x2bA1 VAL 92 HA 0.17 0.05 0.38 -0.75 4.13 3.98 1x2bA1 VAL 92 HB 0.34 0.09 0.07 -0.04 2.12 2.59 1x2bA1 VAL 92 HG13 0.47 0.01 -0.12 -0.04 0.97 1.28 1x2bA1 VAL 92 HG23 0.10 0.09 -0.10 -0.04 0.95 1.00 1x2bA1 ALA 93 H 0.17 0.30 -0.41 -0.55 8.40 7.92 1x2bA1 ALA 93 HA 0.15 0.05 0.42 -0.75 4.34 4.21 1x2bA1 ALA 93 HB3 0.11 0.06 0.15 -0.04 1.41 1.69 1x2bA1 ASP 94 H 0.09 0.59 -0.04 -0.55 8.40 8.49 1x2bA1 ASP 94 HA -0.00 -0.00 0.39 -0.75 4.63 4.27 1x2bA1 ASP 94 HB2 0.04 0.12 0.15 -0.04 2.71 2.99 1x2bA1 ASP 94 HB3 -0.06 -0.04 -0.04 -0.04 2.70 2.51 1x2bA1 ILE 95 H -0.03 0.47 -0.38 -0.55 8.25 7.75 1x2bA1 ILE 95 HA -0.31 -0.01 0.34 -0.75 4.18 3.45 1x2bA1 ILE 95 HB -0.26 0.18 0.07 -0.04 1.89 1.84 1x2bA1 ILE 95 HG12 -0.18 -0.06 -0.07 -0.04 1.49 1.14 1x2bA1 ILE 95 HG13 -0.09 0.11 0.01 -0.04 1.21 1.20 1x2bA1 ILE 95 HG23 -0.55 -0.00 -0.16 -0.04 0.93 0.17 1x2bA1 ILE 95 HD13 -0.20 -0.03 -0.11 -0.04 0.88 0.50 1x2bA1 GLU 96 H 0.06 0.37 -0.24 -0.55 8.60 8.24 1x2bA1 GLU 96 HA 0.03 0.09 0.44 -0.75 4.29 4.09 1x2bA1 GLU 96 HB2 0.02 0.14 0.20 -0.04 2.09 2.41 1x2bA1 GLU 96 HB3 -0.08 -0.04 -0.02 -0.04 1.99 1.81 1x2bA1 GLU 96 HG2 0.09 0.06 0.02 -0.04 2.34 2.48 1x2bA1 GLU 96 HG3 -0.41 -0.03 0.00 -0.04 2.34 1.87 1x2bA1 ARG 97 H -0.03 0.54 -0.09 -0.55 8.46 8.33 1x2bA1 ARG 97 HA -0.07 0.01 0.35 -0.75 4.34 3.88 1x2bA1 ARG 97 HB2 -0.06 0.12 0.18 -0.04 1.90 2.10 1x2bA1 ARG 97 HB3 -0.06 -0.05 -0.06 -0.04 1.80 1.59 1x2bA1 ARG 97 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1x2bA1 ARG 97 HG3 0.01 0.14 -0.02 -0.04 1.67 1.76 1x2bA1 ARG 97 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.10 1x2bA1 ARG 97 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1x2bA1 LEU 98 H -0.14 0.67 -0.15 -0.55 8.37 8.20 1x2bA1 LEU 98 HA -0.28 -0.04 0.32 -0.75 4.35 3.60 1x2bA1 LEU 98 HB2 -0.19 0.13 0.06 -0.04 1.64 1.60 1x2bA1 LEU 98 HB3 -0.15 -0.04 -0.09 -0.04 1.64 1.32 1x2bA1 LEU 98 HG -0.26 0.05 -0.02 -0.04 1.64 1.37 1x2bA1 LEU 98 HD13 -0.81 -0.02 -0.18 -0.04 0.93 -0.12 1x2bA1 LEU 98 HD23 -0.31 -0.02 -0.11 -0.04 0.89 0.41 1x2bA1 ARG 99 H -0.09 0.41 -0.47 -0.55 8.46 7.75 1x2bA1 ARG 99 HA -0.74 -0.03 0.33 -0.75 4.34 3.15 1x2bA1 ARG 99 HB2 -0.20 0.10 0.11 -0.04 1.90 1.86 1x2bA1 ARG 99 HB3 -0.26 0.00 0.16 -0.04 1.80 1.66 1x2bA1 ARG 99 HG2 -0.68 0.19 -0.17 -0.04 1.67 0.98 1x2bA1 ARG 99 HG3 -1.93 -0.11 -0.12 -0.04 1.67 -0.52 1x2bA1 ARG 99 HD2 -0.56 0.02 -0.17 -0.04 3.22 2.47 1x2bA1 ARG 99 HD3 -0.12 -0.07 -0.07 -0.04 3.22 2.92 1x2bA1 GLU 100 H -0.19 0.55 -0.05 -0.55 8.60 8.35 1x2bA1 GLU 100 HA -0.19 0.07 0.37 -0.75 4.29 3.79 1x2bA1 GLU 100 HB2 -0.12 0.05 0.12 -0.04 2.09 2.09 1x2bA1 GLU 100 HB3 -0.11 -0.07 0.02 -0.04 1.99 1.79 1x2bA1 GLU 100 HG2 -0.15 0.12 0.08 -0.04 2.34 2.35 1x2bA1 GLU 100 HG3 -0.10 -0.08 -0.03 -0.04 2.34 2.10 1x2bA1 MET 101 H -0.20 0.47 -0.18 -0.55 8.47 8.01 1x2bA1 MET 101 HA -0.16 0.00 0.37 -0.75 4.52 3.98 1x2bA1 MET 101 HB2 -0.22 -0.02 0.06 -0.04 2.15 1.92 1x2bA1 MET 101 HB3 -0.37 0.10 0.10 -0.04 2.03 1.82 1x2bA1 MET 101 HG2 -0.40 0.04 -0.31 -0.04 2.63 1.92 1x2bA1 MET 101 HG3 -0.20 -0.05 -0.03 -0.04 2.56 2.23 1x2bA1 MET 101 HE3 -2.00 0.01 -0.16 -0.04 2.10 -0.08 1x2bA1 ALA 102 H -0.28 0.58 -0.12 -0.55 8.40 8.03 1x2bA1 ALA 102 HA -0.19 -0.03 0.33 -0.75 4.34 3.70 1x2bA1 ALA 102 HB3 -0.14 -0.01 0.03 -0.04 1.41 1.24 1x2bA1 GLY 103 H -0.19 0.22 -1.08 -0.55 8.43 6.82 1x2bA1 GLY 103 HA2 -0.14 0.07 0.26 -0.51 4.01 3.68 1x2bA1 GLY 103 HA3 -0.10 -0.04 0.35 -0.51 4.01 3.71 1x2bA1 VAL 104 H -0.32 0.40 -0.14 -0.55 8.24 7.63 1x2bA1 VAL 104 HA -0.16 0.15 0.81 -0.75 4.13 4.17 1x2bA1 VAL 104 HB -0.21 0.01 -0.05 -0.04 2.12 1.82 1x2bA1 VAL 104 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.64 1x2bA1 VAL 104 HG23 -1.23 0.00 -0.24 -0.04 0.95 -0.56 1x2bA1 GLU 105 H -0.13 0.14 0.16 -0.55 8.60 8.22 1x2bA1 GLU 105 HA -0.17 0.11 0.59 -0.75 4.29 4.08 1x2bA1 GLU 105 HB2 -0.08 0.00 0.07 -0.04 2.09 2.04 1x2bA1 GLU 105 HB3 -0.06 0.01 0.11 -0.04 1.99 2.01 1x2bA1 GLU 105 HG2 -0.04 -0.03 -0.02 -0.04 2.34 2.20 1x2bA1 GLU 105 HG3 -0.06 0.05 -0.07 -0.04 2.34 2.22 1x2bA1 GLN 106 H -0.11 0.14 0.06 -0.55 8.47 8.02 1x2bA1 GLN 106 HA -0.06 0.23 0.64 -0.75 4.36 4.41 1x2bA1 GLN 106 HB2 -0.01 0.00 -0.36 -0.04 2.15 1.74 1x2bA1 GLN 106 HB3 0.03 -0.07 -0.03 -0.04 2.02 1.91 1x2bA1 GLN 106 HG2 0.11 -0.10 -0.39 -0.04 2.40 1.98 1x2bA1 GLN 106 HG3 0.06 0.06 -0.21 -0.04 2.39 2.26 1x2bA1 GLN 106 HE21 0.04 -0.14 -0.03 -0.04 6.97 6.79 1x2bA1 GLN 106 HE22 0.04 0.68 0.06 -0.04 7.69 8.44 1x2bA1 TRP 107 H 0.47 0.70 0.27 -0.55 7.97 8.86 1x2bA1 TRP 107 HA 0.06 0.26 0.85 -0.75 4.62 5.04 1x2bA1 TRP 107 HB2 0.06 -0.02 -0.31 -0.04 3.23 2.92 1x2bA1 TRP 107 HB3 0.04 -0.00 -0.29 -0.04 3.23 2.94 1x2bA1 TRP 107 HD1 0.13 0.19 0.13 -0.04 7.22 7.63 1x2bA1 TRP 107 HE1 0.26 -0.02 -0.13 -0.04 10.20 10.26 1x2bA1 TRP 107 HE3 -0.01 0.02 -0.22 -0.04 7.59 7.34 1x2bA1 TRP 107 HZ2 -0.15 0.06 -0.10 -0.04 7.44 7.21 1x2bA1 TRP 107 HZ3 -0.08 -0.02 -0.12 -0.04 7.13 6.87 1x2bA1 TRP 107 HH2 -0.18 -0.07 -0.23 -0.04 7.19 6.67 1x2bA1 LEU 108 H 0.26 0.64 0.38 -0.55 8.37 9.12 1x2bA1 LEU 108 HA 0.08 0.06 0.82 -0.75 4.35 4.56 1x2bA1 LEU 108 HB2 0.16 0.03 0.11 -0.04 1.64 1.90 1x2bA1 LEU 108 HB3 0.19 0.02 0.22 -0.04 1.64 2.02 1x2bA1 LEU 108 HG 0.03 0.09 -0.22 -0.04 1.64 1.50 1x2bA1 LEU 108 HD13 0.29 0.00 -0.12 -0.04 0.93 1.06 1x2bA1 LEU 108 HD23 0.22 -0.04 -0.49 -0.04 0.89 0.54 1x2bA1 VAL 109 H 0.04 0.60 0.42 -0.55 8.24 8.74 1x2bA1 VAL 109 HA -0.16 0.17 0.99 -0.75 4.13 4.37 1x2bA1 VAL 109 HB 0.04 -0.01 0.19 -0.04 2.12 2.30 1x2bA1 VAL 109 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.71 1x2bA1 VAL 109 HG23 0.10 0.03 -0.06 -0.04 0.95 0.99 1x2bA1 PHE 110 H 0.07 0.69 0.37 -0.55 8.34 8.91 1x2bA1 PHE 110 HA 0.01 0.19 0.99 -0.75 4.62 5.06 1x2bA1 PHE 110 HB2 0.23 0.04 -0.04 -0.04 3.15 3.34 1x2bA1 PHE 110 HB3 0.24 -0.03 0.15 -0.04 3.06 3.38 1x2bA1 PHE 110 HD2 -0.01 -0.03 -0.23 -0.04 7.28 6.97 1x2bA1 PHE 110 HE2 0.03 -0.04 -0.11 -0.04 7.38 7.22 1x2bA1 PHE 110 HZ 0.02 -0.05 -0.11 -0.04 7.32 7.13 1x2bA1 GLY 111 H -0.42 0.70 0.29 -0.55 8.43 8.45 1x2bA1 GLY 111 HA2 -0.30 0.15 0.76 -0.51 4.01 4.11 1x2bA1 GLY 111 HA3 -0.24 0.11 0.09 -0.51 4.01 3.46 1x2bA1 GLY 112 H -0.19 0.30 0.15 -0.55 8.43 8.14 1x2bA1 GLY 112 HA2 -0.11 0.27 1.11 -0.51 4.01 4.76 1x2bA1 GLY 112 HA3 -0.07 0.00 0.30 -0.51 4.01 3.73 1x2bA1 SER 113 H 0.02 0.85 0.32 -0.55 8.46 9.11 1x2bA1 SER 113 HA 0.23 0.40 0.44 -0.75 4.49 4.81 1x2bA1 SER 113 HB2 0.17 -0.01 -0.27 -0.04 3.95 3.80 1x2bA1 SER 113 HB3 0.31 -0.28 0.37 -0.04 3.93 4.28 1x2bA1 TRP 114 H 0.48 0.07 0.25 -0.55 7.97 8.22 1x2bA1 TRP 114 HA 0.41 0.09 0.40 -0.75 4.62 4.77 1x2bA1 TRP 114 HB2 0.35 0.21 -0.22 -0.04 3.23 3.53 1x2bA1 TRP 114 HB3 0.20 -0.27 -0.00 -0.04 3.23 3.11 1x2bA1 TRP 114 HD1 0.00 0.15 -0.25 -0.04 7.22 7.09 1x2bA1 TRP 114 HE1 -0.17 0.01 -0.11 -0.04 10.20 9.89 1x2bA1 TRP 114 HE3 0.23 0.00 -0.02 -0.04 7.59 7.76 1x2bA1 TRP 114 HZ2 -0.10 0.02 -0.08 -0.04 7.44 7.24 1x2bA1 TRP 114 HZ3 0.12 0.04 -0.06 -0.04 7.13 7.19 1x2bA1 TRP 114 HH2 0.17 0.03 -0.04 -0.04 7.19 7.31 1x2bA1 GLY 115 H 0.09 0.33 -0.28 -0.55 8.43 8.03 1x2bA1 GLY 115 HA2 -0.43 0.07 0.21 -0.51 4.01 3.35 1x2bA1 GLY 115 HA3 -0.22 0.17 0.08 -0.51 4.01 3.52 1x2bA1 SER 116 H -0.06 0.33 -0.96 -0.55 8.46 7.22 1x2bA1 SER 116 HA -0.12 0.14 0.34 -0.75 4.49 4.11 1x2bA1 SER 116 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.85 1x2bA1 SER 116 HB3 -0.03 0.01 -0.04 -0.04 3.93 3.83 1x2bA1 THR 117 H -0.16 0.29 -0.28 -0.55 8.28 7.58 1x2bA1 THR 117 HA -0.14 0.08 0.44 -0.75 4.39 4.02 1x2bA1 THR 117 HB -0.83 0.07 0.13 -0.04 4.32 3.66 1x2bA1 THR 117 HG23 -0.10 -0.03 -0.12 -0.04 1.22 0.93 1x2bA1 LEU 118 H -1.00 0.60 -0.06 -0.55 8.37 7.36 1x2bA1 LEU 118 HA -0.49 0.02 0.38 -0.75 4.35 3.51 1x2bA1 LEU 118 HB2 -1.25 -0.04 0.01 -0.04 1.64 0.33 1x2bA1 LEU 118 HB3 -0.64 0.09 -0.01 -0.04 1.64 1.04 1x2bA1 LEU 118 HG -0.16 0.05 -0.20 -0.04 1.64 1.29 1x2bA1 LEU 118 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.74 1x2bA1 LEU 118 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1x2bA1 ALA 119 H -0.27 0.32 -0.57 -0.55 8.40 7.33 1x2bA1 ALA 119 HA -0.01 0.04 0.34 -0.75 4.34 3.96 1x2bA1 ALA 119 HB3 -0.08 0.05 0.00 -0.04 1.41 1.34 1x2bA1 LEU 120 H -0.08 0.48 -0.25 -0.55 8.37 7.98 1x2bA1 LEU 120 HA 0.00 0.08 0.36 -0.75 4.35 4.05 1x2bA1 LEU 120 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 1x2bA1 LEU 120 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 1x2bA1 LEU 120 HG 0.02 0.21 0.04 -0.04 1.64 1.86 1x2bA1 LEU 120 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 1x2bA1 LEU 120 HD23 0.11 0.00 -0.09 -0.04 0.89 0.87 1x2bA1 ALA 121 H -0.08 0.50 -0.15 -0.55 8.40 8.13 1x2bA1 ALA 121 HA 0.11 0.01 0.28 -0.75 4.34 3.98 1x2bA1 ALA 121 HB3 -0.13 -0.00 0.02 -0.04 1.41 1.25 1x2bA1 TYR 122 H 0.12 0.55 -0.36 -0.55 8.29 8.04 1x2bA1 TYR 122 HA 0.12 -0.02 0.39 -0.75 4.56 4.29 1x2bA1 TYR 122 HB2 0.04 -0.05 0.06 -0.04 3.06 3.07 1x2bA1 TYR 122 HB3 0.01 0.09 0.14 -0.04 2.98 3.18 1x2bA1 TYR 122 HD2 0.17 -0.01 -0.05 -0.04 7.15 7.21 1x2bA1 TYR 122 HE2 0.26 0.02 -0.14 -0.04 6.85 6.95 1x2bA1 ALA 123 H 0.09 0.73 -0.08 -0.55 8.40 8.60 1x2bA1 ALA 123 HA -0.18 0.06 0.19 -0.75 4.34 3.66 1x2bA1 ALA 123 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1x2bA1 GLN 124 H -0.04 0.67 -0.30 -0.55 8.47 8.26 1x2bA1 GLN 124 HA -0.10 0.07 0.36 -0.75 4.36 3.94 1x2bA1 GLN 124 HB2 0.01 0.02 -0.01 -0.04 2.15 2.12 1x2bA1 GLN 124 HB3 -0.05 -0.09 0.02 -0.04 2.02 1.87 1x2bA1 GLN 124 HG2 -0.14 0.02 -0.11 -0.04 2.40 2.13 1x2bA1 GLN 124 HG3 -0.08 0.15 -0.03 -0.04 2.39 2.39 1x2bA1 GLN 124 HE21 -0.06 0.44 -0.00 -0.04 6.97 7.30 1x2bA1 GLN 124 HE22 -0.15 -0.03 -0.17 -0.04 7.69 7.29 1x2bA1 THR 125 H -0.10 0.34 -0.52 -0.55 8.28 7.45 1x2bA1 THR 125 HA -0.19 0.05 0.72 -0.75 4.39 4.22 1x2bA1 THR 125 HB -0.22 0.09 0.12 -0.04 4.32 4.27 1x2bA1 THR 125 HG23 -0.48 -0.05 -0.02 -0.04 1.22 0.63 1x2bA1 HIS 126 H -0.27 0.56 -0.12 -0.55 8.41 8.04 1x2bA1 HIS 126 HA -0.09 0.11 0.79 -0.75 4.63 4.69 1x2bA1 HIS 126 HB2 -0.53 0.03 0.08 -0.04 3.26 2.80 1x2bA1 HIS 126 HB3 -0.13 -0.08 0.10 -0.04 3.20 3.05 1x2bA1 HIS 126 HD2 0.11 -0.00 -0.08 -0.04 6.97 6.95 1x2bA1 HIS 126 HE1 0.02 -0.06 -0.04 -0.04 7.75 7.64 1x2bA1 PRO 127 HA -0.03 0.11 0.48 -0.51 4.44 4.50 1x2bA1 PRO 127 HB2 0.07 -0.09 0.06 -0.04 2.28 2.27 1x2bA1 PRO 127 HB3 0.10 0.12 0.14 -0.04 2.02 2.34 1x2bA1 PRO 127 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.99 1x2bA1 PRO 127 HG3 -0.06 0.14 0.06 -0.04 2.03 2.14 1x2bA1 PRO 127 HD2 -0.02 -0.02 0.02 -0.04 3.68 3.61 1x2bA1 PRO 127 HD3 -0.10 0.12 -0.69 -0.04 3.65 2.94 1x2bA1 GLU 128 H 0.03 0.08 -0.23 -0.55 8.60 7.93 1x2bA1 GLU 128 HA 0.04 0.07 0.31 -0.75 4.29 3.96 1x2bA1 GLU 128 HB2 0.01 0.03 -0.06 -0.04 2.09 2.03 1x2bA1 GLU 128 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 1x2bA1 GLU 128 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1x2bA1 GLU 128 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1x2bA1 ARG 129 H 0.02 0.38 -0.44 -0.55 8.46 7.87 1x2bA1 ARG 129 HA 0.02 0.23 0.77 -0.75 4.34 4.61 1x2bA1 ARG 129 HB2 0.09 0.06 0.01 -0.04 1.90 2.02 1x2bA1 ARG 129 HB3 0.04 -0.05 0.11 -0.04 1.80 1.86 1x2bA1 ARG 129 HG2 -0.00 -0.10 -0.05 -0.04 1.67 1.47 1x2bA1 ARG 129 HG3 -0.06 -0.06 -0.02 -0.04 1.67 1.49 1x2bA1 ARG 129 HD2 -0.12 0.15 0.01 -0.04 3.22 3.22 1x2bA1 ARG 129 HD3 -0.05 0.05 -0.20 -0.04 3.22 2.98 1x2bA1 VAL 130 H 0.09 0.54 -0.17 -0.55 8.24 8.15 1x2bA1 VAL 130 HA 0.28 0.32 1.15 -0.75 4.13 5.13 1x2bA1 VAL 130 HB 0.07 0.07 0.11 -0.04 2.12 2.33 1x2bA1 VAL 130 HG13 0.11 -0.04 -0.12 -0.04 0.97 0.87 1x2bA1 VAL 130 HG23 0.11 -0.00 -0.12 -0.04 0.95 0.90 1x2bA1 SER 131 H 0.16 0.36 0.02 -0.55 8.46 8.47 1x2bA1 SER 131 HA 0.07 0.12 0.57 -0.75 4.49 4.50 1x2bA1 SER 131 HB2 0.04 0.00 -0.05 -0.04 3.95 3.90 1x2bA1 SER 131 HB3 0.09 0.00 -0.07 -0.04 3.93 3.90 1x2bA1 GLU 132 H -0.00 0.13 0.17 -0.55 8.60 8.36 1x2bA1 GLU 132 HA -0.11 0.29 0.55 -0.75 4.29 4.27 1x2bA1 GLU 132 HB2 -1.06 -0.00 0.05 -0.04 2.09 1.04 1x2bA1 GLU 132 HB3 -0.52 0.09 0.05 -0.04 1.99 1.58 1x2bA1 GLU 132 HG2 -0.31 -0.12 -0.08 -0.04 2.34 1.79 1x2bA1 GLU 132 HG3 -1.34 -0.00 -0.09 -0.04 2.34 0.87 1x2bA1 MET 133 H -0.11 0.69 0.39 -0.55 8.47 8.89 1x2bA1 MET 133 HA 0.01 0.26 1.12 -0.75 4.52 5.15 1x2bA1 MET 133 HB2 0.10 -0.04 0.04 -0.04 2.15 2.21 1x2bA1 MET 133 HB3 0.05 -0.04 -0.02 -0.04 2.03 1.98 1x2bA1 MET 133 HG2 0.08 0.02 -0.13 -0.04 2.63 2.55 1x2bA1 MET 133 HG3 0.10 0.02 -0.44 -0.04 2.56 2.20 1x2bA1 MET 133 HE3 0.09 0.02 -0.20 -0.04 2.10 1.96 1x2bA1 VAL 134 H -0.02 0.59 0.30 -0.55 8.24 8.56 1x2bA1 VAL 134 HA 0.02 0.17 1.05 -0.75 4.13 4.61 1x2bA1 VAL 134 HB -0.19 -0.09 0.19 -0.04 2.12 1.99 1x2bA1 VAL 134 HG13 -0.08 -0.00 -0.07 -0.04 0.97 0.77 1x2bA1 VAL 134 HG23 0.33 0.02 -0.21 -0.04 0.95 1.05 1x2bA1 LEU 135 H -0.09 0.80 0.35 -0.55 8.37 8.89 1x2bA1 LEU 135 HA -0.19 0.34 1.06 -0.75 4.35 4.82 1x2bA1 LEU 135 HB2 -0.05 0.11 0.12 -0.04 1.64 1.78 1x2bA1 LEU 135 HB3 -0.01 -0.14 -0.04 -0.04 1.64 1.41 1x2bA1 LEU 135 HG 0.01 -0.07 -0.03 -0.04 1.64 1.52 1x2bA1 LEU 135 HD13 -0.05 0.01 -0.25 -0.04 0.93 0.61 1x2bA1 LEU 135 HD23 0.14 0.01 -0.13 -0.04 0.89 0.87 1x2bA1 ARG 136 H -0.13 0.42 0.38 -0.55 8.46 8.58 1x2bA1 ARG 136 HA -0.05 0.38 1.05 -0.75 4.34 4.97 1x2bA1 ARG 136 HB2 -0.14 0.09 -0.18 -0.04 1.90 1.63 1x2bA1 ARG 136 HB3 -0.13 -0.11 0.04 -0.04 1.80 1.55 1x2bA1 ARG 136 HG2 -0.09 0.11 0.09 -0.04 1.67 1.74 1x2bA1 ARG 136 HG3 -0.03 0.02 -0.05 -0.04 1.67 1.56 1x2bA1 ARG 136 HD2 -0.21 -0.02 -0.40 -0.04 3.22 2.55 1x2bA1 ARG 136 HD3 -0.16 0.14 -0.09 -0.04 3.22 3.07 1x2bA1 GLY 137 H -0.14 0.55 0.41 -0.55 8.43 8.70 1x2bA1 GLY 137 HA2 -0.77 0.04 0.44 -0.51 4.01 3.20 1x2bA1 GLY 137 HA3 -0.21 0.00 0.45 -0.51 4.01 3.74 1x2bA1 ILE 138 H 0.38 0.09 -0.10 -0.55 8.25 8.06 1x2bA1 ILE 138 HA 0.16 0.06 0.20 -0.75 4.18 3.84 1x2bA1 ILE 138 HB 0.19 -0.11 -0.22 -0.04 1.89 1.71 1x2bA1 ILE 138 HG12 0.24 -0.07 -0.11 -0.04 1.49 1.51 1x2bA1 ILE 138 HG13 0.11 0.10 -0.14 -0.04 1.21 1.23 1x2bA1 ILE 138 HG23 0.12 0.03 -0.36 -0.04 0.93 0.68 1x2bA1 ILE 138 HD13 0.07 0.03 -0.25 -0.04 0.88 0.70 1x2bA1 PHE 139 H 0.24 0.30 0.03 -0.55 8.34 8.35 1x2bA1 PHE 139 HA 0.10 0.04 0.73 -0.75 4.62 4.73 1x2bA1 PHE 139 HB2 0.15 0.10 -0.17 -0.04 3.15 3.18 1x2bA1 PHE 139 HB3 0.15 0.07 -0.03 -0.04 3.06 3.21 1x2bA1 PHE 139 HD2 0.25 -0.06 -0.03 -0.04 7.28 7.41 1x2bA1 PHE 139 HE2 0.28 0.04 -0.07 -0.04 7.38 7.59 1x2bA1 PHE 139 HZ -0.28 0.06 -0.06 -0.04 7.32 6.99 1x2bA1 THR 140 H 0.11 0.09 0.07 -0.55 8.28 8.00 1x2bA1 THR 140 HA -0.05 0.35 0.97 -0.75 4.39 4.91 1x2bA1 THR 140 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1x2bA1 THR 140 HG23 0.05 0.03 -0.22 -0.04 1.22 1.04 1x2bA1 LEU 141 H -0.56 0.02 -0.07 -0.55 8.37 7.21 1x2bA1 LEU 141 HA -0.41 0.01 0.24 -0.75 4.35 3.44 1x2bA1 LEU 141 HB2 -0.10 0.04 -0.63 -0.04 1.64 0.92 1x2bA1 LEU 141 HB3 -0.01 0.10 0.08 -0.04 1.64 1.77 1x2bA1 LEU 141 HG 0.16 0.05 -0.17 -0.04 1.64 1.64 1x2bA1 LEU 141 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.88 1x2bA1 LEU 141 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.52 1x2bA1 ARG 142 H 0.01 -0.07 -0.29 -0.55 8.46 7.56 1x2bA1 ARG 142 HA 0.04 0.28 0.53 -0.75 4.34 4.44 1x2bA1 ARG 142 HB2 0.07 -0.12 0.06 -0.04 1.90 1.87 1x2bA1 ARG 142 HB3 0.06 -0.09 0.06 -0.04 1.80 1.78 1x2bA1 ARG 142 HG2 0.04 0.15 -0.15 -0.04 1.67 1.67 1x2bA1 ARG 142 HG3 0.03 0.02 -0.02 -0.04 1.67 1.66 1x2bA1 ARG 142 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.16 1x2bA1 ARG 142 HD3 0.03 0.04 -0.05 -0.04 3.22 3.21 1x2bA1 LYS 143 H 0.06 0.20 0.22 -0.55 8.42 8.35 1x2bA1 LYS 143 HA 0.10 0.14 0.40 -0.75 4.32 4.21 1x2bA1 LYS 143 HB2 0.06 0.08 0.19 -0.04 1.87 2.16 1x2bA1 LYS 143 HB3 0.06 -0.02 0.09 -0.04 1.79 1.88 1x2bA1 LYS 143 HG2 0.10 -0.04 -0.02 -0.04 1.46 1.46 1x2bA1 LYS 143 HG3 0.10 0.05 0.10 -0.04 1.46 1.66 1x2bA1 LYS 143 HD2 0.05 0.04 0.04 -0.04 1.69 1.79 1x2bA1 LYS 143 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1x2bA1 LYS 143 HE2 0.09 -0.02 0.00 -0.04 2.99 3.02 1x2bA1 LYS 143 HE3 0.08 0.03 0.02 -0.04 2.99 3.08 1x2bA1 GLN 144 H 0.09 0.08 -0.27 -0.55 8.47 7.82 1x2bA1 GLN 144 HA 0.14 0.13 0.42 -0.75 4.36 4.29 1x2bA1 GLN 144 HB2 0.09 0.07 0.04 -0.04 2.15 2.32 1x2bA1 GLN 144 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 1x2bA1 GLN 144 HG2 0.08 -0.17 -0.06 -0.04 2.40 2.22 1x2bA1 GLN 144 HG3 0.09 0.03 -0.25 -0.04 2.39 2.22 1x2bA1 GLN 144 HE21 0.03 0.06 -0.07 -0.04 6.97 6.95 1x2bA1 GLN 144 HE22 0.03 -0.03 -0.10 -0.04 7.69 7.55 1x2bA1 ARG 145 H 0.15 0.26 -0.38 -0.55 8.46 7.93 1x2bA1 ARG 145 HA 0.23 0.06 0.48 -0.75 4.34 4.36 1x2bA1 LEU 146 H 0.20 0.34 -0.14 -0.55 8.37 8.22 1x2bA1 LEU 146 HA 0.25 0.09 0.46 -0.75 4.35 4.40 1x2bA1 LEU 146 HB2 0.17 0.07 0.09 -0.04 1.64 1.93 1x2bA1 LEU 146 HB3 0.18 -0.00 0.01 -0.04 1.64 1.78 1x2bA1 LEU 146 HG 0.09 0.03 -0.11 -0.04 1.64 1.61 1x2bA1 LEU 146 HD13 0.10 0.00 0.02 -0.04 0.93 1.01 1x2bA1 LEU 146 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.55 1x2bA1 HIS 147 H 0.30 0.54 -0.15 -0.55 8.41 8.55 1x2bA1 HIS 147 HA 0.13 0.03 0.43 -0.75 4.63 4.46 1x2bA1 HIS 147 HB2 0.11 0.04 0.11 -0.04 3.26 3.49 1x2bA1 HIS 147 HB3 0.15 0.05 0.16 -0.04 3.20 3.52 1x2bA1 HIS 147 HD2 0.12 0.07 -0.08 -0.04 6.97 7.03 1x2bA1 HIS 147 HE1 0.05 0.05 -0.01 -0.04 7.75 7.80 1x2bA1 TRP 148 H 0.41 0.41 -0.20 -0.55 7.97 8.03 1x2bA1 TRP 148 HA 0.02 0.19 0.40 -0.75 4.62 4.48 1x2bA1 TRP 148 HB2 0.08 -0.00 0.16 -0.04 3.23 3.43 1x2bA1 TRP 148 HB3 0.07 0.13 0.21 -0.04 3.23 3.59 1x2bA1 TRP 148 HD1 -0.07 0.15 -0.10 -0.04 7.22 7.16 1x2bA1 TRP 148 HE1 -0.09 0.48 -0.16 -0.04 10.20 10.39 1x2bA1 TRP 148 HE3 0.07 0.09 0.11 -0.04 7.59 7.82 1x2bA1 TRP 148 HZ2 -0.07 0.07 -0.05 -0.04 7.44 7.35 1x2bA1 TRP 148 HZ3 0.15 0.06 -0.03 -0.04 7.13 7.27 1x2bA1 TRP 148 HH2 0.33 0.06 -0.14 -0.04 7.19 7.40 1x2bA1 TYR 149 H 0.20 0.34 -0.23 -0.55 8.29 8.05 1x2bA1 TYR 149 HA -0.61 0.04 0.66 -0.75 4.56 3.90 1x2bA1 TYR 149 HB2 -0.02 0.11 0.16 -0.04 3.06 3.27 1x2bA1 TYR 149 HB3 -0.47 0.02 0.06 -0.04 2.98 2.54 1x2bA1 TYR 149 HD2 -0.45 -0.02 0.05 -0.04 7.15 6.69 1x2bA1 TYR 149 HE2 -0.39 -0.01 -0.06 -0.04 6.85 6.35 1x2bA1 TYR 150 H -0.02 0.38 -0.15 -0.55 8.29 7.95 1x2bA1 TYR 150 HA -0.16 0.24 0.98 -0.75 4.56 4.86 1x2bA1 TYR 150 HB2 0.06 0.12 0.06 -0.04 3.06 3.25 1x2bA1 TYR 150 HB3 0.03 -0.10 0.13 -0.04 2.98 2.99 1x2bA1 TYR 150 HD2 -0.31 0.01 0.00 -0.04 7.15 6.82 1x2bA1 TYR 150 HE2 -0.52 0.01 -0.04 -0.04 6.85 6.26 1x2bA1 GLN 151 H -0.31 0.30 -0.08 -0.55 8.47 7.84 1x2bA1 GLN 151 HA 0.11 0.17 1.01 -0.75 4.36 4.89 1x2bA1 GLN 151 HB2 -0.03 -0.09 -0.07 -0.04 2.15 1.92 1x2bA1 GLN 151 HB3 -0.81 0.04 0.21 -0.04 2.02 1.43 1x2bA1 GLN 151 HG2 0.11 -0.03 0.03 -0.04 2.40 2.48 1x2bA1 GLN 151 HG3 -0.08 0.01 -0.10 -0.04 2.39 2.18 1x2bA1 GLN 151 HE21 0.11 0.29 0.04 -0.04 6.97 7.37 1x2bA1 GLN 151 HE22 0.08 -0.06 0.04 -0.04 7.69 7.71 1x2bA1 ASP 152 H -0.59 0.66 0.17 -0.55 8.40 8.09 1x2bA1 ASP 152 HA -0.48 -0.01 0.51 -0.75 4.63 3.90 1x2bA1 ASP 152 HB2 -0.12 0.18 -0.06 -0.04 2.71 2.67 1x2bA1 ASP 152 HB3 -0.11 -0.04 0.01 -0.04 2.70 2.52 1x2bA1 GLY 153 H -0.58 -0.02 -0.01 -0.55 8.43 7.26 1x2bA1 GLY 153 HA2 -0.22 0.05 0.40 -0.51 4.01 3.74 1x2bA1 GLY 153 HA3 -0.91 0.16 0.67 -0.51 4.01 3.42 1x2bA1 ALA 154 H -1.69 0.69 0.20 -0.55 8.40 7.06 1x2bA1 ALA 154 HA -0.23 0.07 0.43 -0.75 4.34 3.85 1x2bA1 ALA 154 HB3 -0.17 0.07 0.11 -0.04 1.41 1.39 1x2bA1 SER 155 H -0.76 0.07 -0.31 -0.55 8.46 6.91 1x2bA1 SER 155 HA -0.26 0.09 0.25 -0.75 4.49 3.83 1x2bA1 SER 155 HB2 -1.09 0.06 -0.06 -0.04 3.95 2.82 1x2bA1 SER 155 HB3 -2.58 0.11 -0.05 -0.04 3.93 1.36 1x2bA1 ARG 156 H -0.25 0.40 -0.42 -0.55 8.46 7.63 1x2bA1 ARG 156 HA -0.14 0.10 0.52 -0.75 4.34 4.07 1x2bA1 ARG 156 HB2 -0.22 0.14 0.07 -0.04 1.90 1.85 1x2bA1 ARG 156 HB3 -0.25 -0.01 0.11 -0.04 1.80 1.61 1x2bA1 ARG 156 HG2 -0.13 0.01 -0.03 -0.04 1.67 1.49 1x2bA1 ARG 156 HG3 -0.18 -0.11 -0.01 -0.04 1.67 1.33 1x2bA1 ARG 156 HD2 -0.10 0.02 0.01 -0.04 3.22 3.11 1x2bA1 ARG 156 HD3 -0.08 0.00 0.00 -0.04 3.22 3.10 1x2bA1 PHE 157 H 0.13 0.49 -0.28 -0.55 8.34 8.13 1x2bA1 PHE 157 HA -0.18 0.15 0.89 -0.75 4.62 4.72 1x2bA1 PHE 157 HB2 -0.10 0.10 0.16 -0.04 3.15 3.28 1x2bA1 PHE 157 HB3 -0.61 -0.01 0.08 -0.04 3.06 2.47 1x2bA1 PHE 157 HD2 -0.03 0.02 0.03 -0.04 7.28 7.27 1x2bA1 PHE 157 HE2 0.26 -0.03 -0.04 -0.04 7.38 7.54 1x2bA1 PHE 157 HZ 0.13 -0.03 -0.03 -0.04 7.32 7.35 1x2bA1 PHE 158 H 0.27 0.27 -0.12 -0.55 8.34 8.21 1x2bA1 PHE 158 HA 0.11 0.19 0.88 -0.75 4.62 5.05 1x2bA1 PHE 158 HB2 0.34 0.00 0.14 -0.04 3.15 3.60 1x2bA1 PHE 158 HB3 0.18 -0.10 0.16 -0.04 3.06 3.26 1x2bA1 PHE 158 HD2 0.03 0.04 0.01 -0.04 7.28 7.33 1x2bA1 PHE 158 HE2 -0.05 0.00 0.03 -0.04 7.38 7.33 1x2bA1 PHE 158 HZ -0.07 0.03 0.03 -0.04 7.32 7.27 1x2bA1 PRO 159 HA 0.19 0.12 0.51 -0.51 4.44 4.75 1x2bA1 PRO 159 HB2 0.06 0.00 -0.02 -0.04 2.28 2.28 1x2bA1 PRO 159 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1x2bA1 PRO 159 HG2 0.04 -0.08 0.04 -0.04 2.03 1.99 1x2bA1 PRO 159 HG3 -0.01 0.10 -0.00 -0.04 2.03 2.07 1x2bA1 PRO 159 HD2 0.01 0.24 -0.30 -0.04 3.68 3.58 1x2bA1 PRO 159 HD3 -0.02 0.19 -0.48 -0.04 3.65 3.29 1x2bA1 GLU 160 H 0.14 0.18 -0.19 -0.55 8.60 8.19 1x2bA1 GLU 160 HA 0.09 0.12 0.46 -0.75 4.29 4.21 1x2bA1 GLU 160 HB2 0.08 0.03 0.08 -0.04 2.09 2.23 1x2bA1 GLU 160 HB3 0.08 0.02 0.08 -0.04 1.99 2.12 1x2bA1 GLU 160 HG2 0.14 0.05 -0.31 -0.04 2.34 2.18 1x2bA1 GLU 160 HG3 0.09 0.02 -0.05 -0.04 2.34 2.37 1x2bA1 LYS 161 H 0.31 0.25 -0.32 -0.55 8.42 8.10 1x2bA1 LYS 161 HA 0.19 0.13 0.66 -0.75 4.32 4.54 1x2bA1 LYS 161 HB2 0.54 0.13 0.10 -0.04 1.87 2.60 1x2bA1 LYS 161 HB3 0.37 0.01 0.02 -0.04 1.79 2.14 1x2bA1 LYS 161 HG2 0.16 -0.00 -0.04 -0.04 1.46 1.53 1x2bA1 LYS 161 HG3 0.27 -0.09 -0.01 -0.04 1.46 1.59 1x2bA1 LYS 161 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.62 1x2bA1 LYS 161 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 1x2bA1 LYS 161 HE2 0.27 -0.02 0.02 -0.04 2.99 3.22 1x2bA1 LYS 161 HE3 -0.03 0.19 0.04 -0.04 2.99 3.15 1x2bA1 TRP 162 H 0.45 0.52 0.05 -0.55 7.97 8.44 1x2bA1 TRP 162 HA -0.44 0.05 0.46 -0.75 4.62 3.92 1x2bA1 TRP 162 HB2 -0.14 0.03 0.11 -0.04 3.23 3.18 1x2bA1 TRP 162 HB3 -0.08 0.11 0.10 -0.04 3.23 3.31 1x2bA1 TRP 162 HD1 -0.14 0.03 -0.10 -0.04 7.22 6.96 1x2bA1 TRP 162 HE1 -0.19 0.10 -0.03 -0.04 10.20 10.03 1x2bA1 TRP 162 HE3 -2.64 -0.00 -0.03 -0.04 7.59 4.88 1x2bA1 TRP 162 HZ2 -0.28 0.13 -0.17 -0.04 7.44 7.08 1x2bA1 TRP 162 HZ3 -2.02 0.06 -0.00 -0.04 7.13 5.12 1x2bA1 TRP 162 HH2 -0.47 0.09 -0.14 -0.04 7.19 6.64 1x2bA1 GLU 163 H 0.12 0.29 -0.46 -0.55 8.60 8.01 1x2bA1 GLU 163 HA -0.09 0.05 0.39 -0.75 4.29 3.88 1x2bA1 GLU 163 HB2 0.06 0.21 0.14 -0.04 2.09 2.46 1x2bA1 GLU 163 HB3 0.02 0.07 -0.02 -0.04 1.99 2.03 1x2bA1 GLU 163 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.24 1x2bA1 GLU 163 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 1x2bA1 ARG 164 H -0.00 0.28 -0.44 -0.55 8.46 7.74 1x2bA1 ARG 164 HA -0.03 0.06 0.48 -0.75 4.34 4.09 1x2bA1 ARG 164 HB2 0.05 0.22 0.16 -0.04 1.90 2.29 1x2bA1 ARG 164 HB3 0.03 -0.03 -0.00 -0.04 1.80 1.75 1x2bA1 ARG 164 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 1x2bA1 ARG 164 HG3 0.04 0.10 0.08 -0.04 1.67 1.85 1x2bA1 ARG 164 HD2 0.05 -0.02 0.01 -0.04 3.22 3.21 1x2bA1 ARG 164 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 1x2bA1 VAL 165 H -0.25 0.28 -0.15 -0.55 8.24 7.57 1x2bA1 VAL 165 HA -0.11 0.03 0.38 -0.75 4.13 3.67 1x2bA1 VAL 165 HB -1.23 0.10 0.11 -0.04 2.12 1.06 1x2bA1 VAL 165 HG13 -0.76 -0.01 -0.11 -0.04 0.97 0.05 1x2bA1 VAL 165 HG23 -0.36 0.04 0.01 -0.04 0.95 0.60 1x2bA1 LEU 166 H -0.50 0.39 -0.33 -0.55 8.37 7.38 1x2bA1 LEU 166 HA -0.27 0.06 0.54 -0.75 4.35 3.93 1x2bA1 LEU 166 HB2 -0.28 0.09 0.03 -0.04 1.64 1.44 1x2bA1 LEU 166 HB3 -0.22 -0.05 0.06 -0.04 1.64 1.39 1x2bA1 LEU 166 HG -1.26 0.22 0.04 -0.04 1.64 0.60 1x2bA1 LEU 166 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.73 1x2bA1 LEU 166 HD23 -0.51 -0.01 -0.05 -0.04 0.89 0.27 1x2bA1 SER 167 H -0.13 0.27 -0.42 -0.55 8.46 7.64 1x2bA1 SER 167 HA -0.07 0.02 0.31 -0.75 4.49 3.99 1x2bA1 SER 167 HB2 -0.03 -0.09 0.06 -0.04 3.95 3.85 1x2bA1 SER 167 HB3 -0.05 0.07 0.18 -0.04 3.93 4.09 1x2bA1 ILE 168 H -0.07 0.20 -0.32 -0.55 8.25 7.52 1x2bA1 ILE 168 HA -0.06 0.12 0.61 -0.75 4.18 4.10 1x2bA1 ILE 168 HB -0.10 -0.06 0.10 -0.04 1.89 1.79 1x2bA1 ILE 168 HG12 -0.08 0.13 -0.02 -0.04 1.49 1.48 1x2bA1 ILE 168 HG13 -0.21 0.00 -0.29 -0.04 1.21 0.67 1x2bA1 ILE 168 HG23 -0.03 -0.00 -0.04 -0.04 0.93 0.81 1x2bA1 ILE 168 HD13 -0.27 -0.02 -0.03 -0.04 0.88 0.52 1x2bA1 LEU 169 H -0.09 0.55 -0.32 -0.55 8.37 7.96 1x2bA1 LEU 169 HA -0.09 0.07 0.84 -0.75 4.35 4.42 1x2bA1 LEU 169 HB2 -0.08 0.12 0.02 -0.04 1.64 1.66 1x2bA1 LEU 169 HB3 -0.06 -0.14 -0.03 -0.04 1.64 1.37 1x2bA1 LEU 169 HG -0.09 0.08 -0.03 -0.04 1.64 1.56 1x2bA1 LEU 169 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 1x2bA1 LEU 169 HD23 -0.25 -0.01 -0.21 -0.04 0.89 0.38 1x2bA1 SER 170 H -0.05 0.04 0.18 -0.55 8.46 8.08 1x2bA1 SER 170 HA -0.03 0.20 0.54 -0.75 4.49 4.45 1x2bA1 SER 170 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.05 1x2bA1 SER 170 HB3 -0.03 0.12 0.14 -0.04 3.93 4.12 1x2bA1 ASP 171 H -0.02 0.18 0.16 -0.55 8.40 8.17 1x2bA1 ASP 171 HA -0.01 0.16 0.33 -0.75 4.63 4.36 1x2bA1 ASP 171 HB2 -0.01 -0.04 0.16 -0.04 2.71 2.79 1x2bA1 ASP 171 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.65 1x2bA1 ASP 172 H -0.01 0.04 -0.22 -0.55 8.40 7.67 1x2bA1 ASP 172 HA 0.01 0.15 0.45 -0.75 4.63 4.47 1x2bA1 ASP 172 HB2 -0.00 -0.03 0.03 -0.04 2.71 2.66 1x2bA1 ASP 172 HB3 0.00 0.05 0.00 -0.04 2.70 2.72 1x2bA1 GLU 173 H -0.01 0.09 -0.25 -0.55 8.60 7.88 1x2bA1 GLU 173 HA 0.00 0.08 0.41 -0.75 4.29 4.03 1x2bA1 GLU 173 HB2 -0.03 0.09 0.09 -0.04 2.09 2.20 1x2bA1 GLU 173 HB3 -0.02 0.03 0.04 -0.04 1.99 1.99 1x2bA1 GLU 173 HG2 -0.02 0.05 0.04 -0.04 2.34 2.36 1x2bA1 GLU 173 HG3 -0.02 -0.11 0.06 -0.04 2.34 2.23 1x2bA1 ARG 174 H -0.01 0.36 -0.40 -0.55 8.46 7.85 1x2bA1 ARG 174 HA -0.00 0.03 0.26 -0.75 4.34 3.87 1x2bA1 ARG 174 HB2 0.01 0.14 0.00 -0.04 1.90 2.01 1x2bA1 ARG 174 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 1x2bA1 ARG 174 HG2 -0.06 -0.04 -0.08 -0.04 1.67 1.45 1x2bA1 ARG 174 HG3 -0.03 0.30 -0.13 -0.04 1.67 1.77 1x2bA1 ARG 174 HD2 -0.02 -0.08 -0.07 -0.04 3.22 3.01 1x2bA1 ARG 174 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.04 1x2bA1 LYS 175 H 0.03 0.30 -0.63 -0.55 8.42 7.57 1x2bA1 LYS 175 HA 0.06 0.09 0.52 -0.75 4.32 4.24 1x2bA1 LYS 175 HB2 0.04 0.17 0.08 -0.04 1.87 2.11 1x2bA1 LYS 175 HB3 0.05 -0.06 0.06 -0.04 1.79 1.81 1x2bA1 LYS 175 HG2 0.04 -0.02 0.02 -0.04 1.46 1.47 1x2bA1 LYS 175 HG3 0.03 0.06 -0.01 -0.04 1.46 1.50 1x2bA1 LYS 175 HD2 0.03 -0.03 0.02 -0.04 1.69 1.68 1x2bA1 LYS 175 HD3 0.03 -0.03 0.01 -0.04 1.68 1.64 1x2bA1 LYS 175 HE2 0.02 0.11 0.08 -0.04 2.99 3.16 1x2bA1 LYS 175 HE3 0.02 -0.06 0.01 -0.04 2.99 2.93 1x2bA1 ASP 176 H 0.06 0.54 -0.37 -0.55 8.40 8.08 1x2bA1 ASP 176 HA 0.10 0.11 0.65 -0.75 4.63 4.74 1x2bA1 ASP 176 HB2 0.06 0.09 -0.13 -0.04 2.71 2.69 1x2bA1 ASP 176 HB3 0.06 -0.02 0.17 -0.04 2.70 2.88 1x2bA1 VAL 177 H 0.13 0.30 0.04 -0.55 8.24 8.15 1x2bA1 VAL 177 HA 0.15 0.08 0.40 -0.75 4.13 4.00 1x2bA1 VAL 177 HB 0.19 0.25 0.24 -0.04 2.12 2.76 1x2bA1 VAL 177 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.85 1x2bA1 VAL 177 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 1x2bA1 ILE 178 H 0.19 0.13 -0.10 -0.55 8.25 7.92 1x2bA1 ILE 178 HA 0.34 0.09 0.38 -0.75 4.18 4.24 1x2bA1 ILE 178 HB 0.15 -0.05 0.05 -0.04 1.89 2.00 1x2bA1 ILE 178 HG12 0.27 0.03 -0.00 -0.04 1.49 1.75 1x2bA1 ILE 178 HG13 0.23 0.02 0.02 -0.04 1.21 1.44 1x2bA1 ILE 178 HG23 0.13 0.02 -0.19 -0.04 0.93 0.84 1x2bA1 ILE 178 HD13 0.23 0.01 -0.07 -0.04 0.88 1.00 1x2bA1 ALA 179 H 0.10 0.08 -0.19 -0.55 8.40 7.84 1x2bA1 ALA 179 HA 0.02 0.06 0.37 -0.75 4.34 4.04 1x2bA1 ALA 179 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 1x2bA1 ALA 180 H 0.09 0.57 -0.12 -0.55 8.40 8.39 1x2bA1 ALA 180 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 1x2bA1 ALA 180 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1x2bA1 TYR 181 H 0.29 0.72 -0.03 -0.55 8.29 8.72 1x2bA1 TYR 181 HA -0.03 -0.03 0.46 -0.75 4.56 4.21 1x2bA1 TYR 181 HB2 0.09 0.16 0.17 -0.04 3.06 3.44 1x2bA1 TYR 181 HB3 -0.24 -0.04 -0.02 -0.04 2.98 2.64 1x2bA1 TYR 181 HD2 0.07 0.08 0.03 -0.04 7.15 7.29 1x2bA1 TYR 181 HE2 0.02 0.08 0.06 -0.04 6.85 6.98 1x2bA1 ARG 182 H 0.02 0.48 -0.31 -0.55 8.46 8.10 1x2bA1 ARG 182 HA -0.11 0.01 0.35 -0.75 4.34 3.84 1x2bA1 ARG 182 HB2 -0.06 0.01 0.07 -0.04 1.90 1.88 1x2bA1 ARG 182 HB3 -0.03 0.22 0.19 -0.04 1.80 2.14 1x2bA1 ARG 182 HG2 -0.05 -0.04 -0.03 -0.04 1.67 1.51 1x2bA1 ARG 182 HG3 -0.04 -0.01 -0.28 -0.04 1.67 1.30 1x2bA1 ARG 182 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 1x2bA1 ARG 182 HD3 -0.07 0.03 -0.06 -0.04 3.22 3.08 1x2bA1 GLN 183 H -0.04 0.42 -0.20 -0.55 8.47 8.11 1x2bA1 GLN 183 HA -0.04 0.05 0.37 -0.75 4.36 3.99 1x2bA1 GLN 183 HB2 -0.06 0.15 0.16 -0.04 2.15 2.36 1x2bA1 GLN 183 HB3 -0.04 -0.07 -0.02 -0.04 2.02 1.84 1x2bA1 GLN 183 HG2 -0.02 0.18 0.09 -0.04 2.40 2.60 1x2bA1 GLN 183 HG3 -0.03 -0.07 0.03 -0.04 2.39 2.28 1x2bA1 GLN 183 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1x2bA1 GLN 183 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 1x2bA1 ARG 184 H -0.10 0.35 -0.10 -0.55 8.46 8.06 1x2bA1 ARG 184 HA -0.08 -0.02 0.43 -0.75 4.34 3.92 1x2bA1 ARG 184 HB2 -0.20 0.08 0.15 -0.04 1.90 1.89 1x2bA1 ARG 184 HB3 -0.13 0.02 0.01 -0.04 1.80 1.66 1x2bA1 ARG 184 HG2 -0.12 -0.07 0.03 -0.04 1.67 1.47 1x2bA1 ARG 184 HG3 -0.16 0.06 0.06 -0.04 1.67 1.60 1x2bA1 ARG 184 HD2 -0.43 0.02 -0.05 -0.04 3.22 2.72 1x2bA1 ARG 184 HD3 -0.24 -0.02 0.01 -0.04 3.22 2.93 1x2bA1 LEU 185 H -0.09 0.66 -0.14 -0.55 8.37 8.26 1x2bA1 LEU 185 HA -0.07 -0.00 0.48 -0.75 4.35 4.00 1x2bA1 LEU 185 HB2 -0.14 0.11 0.07 -0.04 1.64 1.64 1x2bA1 LEU 185 HB3 -0.15 -0.06 0.03 -0.04 1.64 1.42 1x2bA1 LEU 185 HG -0.08 0.03 0.01 -0.04 1.64 1.57 1x2bA1 LEU 185 HD13 -0.49 -0.02 -0.25 -0.04 0.93 0.13 1x2bA1 LEU 185 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 1x2bA1 THR 186 H -0.06 0.29 -0.58 -0.55 8.28 7.38 1x2bA1 THR 186 HA -0.04 0.18 0.89 -0.75 4.39 4.66 1x2bA1 THR 186 HB -0.02 -0.10 0.18 -0.04 4.32 4.33 1x2bA1 THR 186 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 1x2bA1 SER 187 H -0.04 0.30 -0.37 -0.55 8.46 7.79 1x2bA1 SER 187 HA -0.03 0.05 0.57 -0.75 4.49 4.33 1x2bA1 SER 187 HB2 -0.04 0.08 0.16 -0.04 3.95 4.11 1x2bA1 SER 187 HB3 -0.04 0.16 0.11 -0.04 3.93 4.13 1x2bA1 ALA 188 H -0.02 0.11 0.18 -0.55 8.40 8.12 1x2bA1 ALA 188 HA -0.01 0.17 0.48 -0.75 4.34 4.23 1x2bA1 ALA 188 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1x2bA1 ASP 189 H -0.02 0.02 -0.24 -0.55 8.40 7.62 1x2bA1 ASP 189 HA -0.01 0.22 0.73 -0.75 4.63 4.81 1x2bA1 ASP 189 HB2 -0.01 0.07 0.08 -0.04 2.71 2.80 1x2bA1 ASP 189 HB3 -0.02 0.00 0.19 -0.04 2.70 2.83 1x2bA1 PRO 190 HA -0.00 0.16 0.42 -0.51 4.44 4.50 1x2bA1 PRO 190 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 1x2bA1 PRO 190 HB3 0.00 0.12 0.11 -0.04 2.02 2.21 1x2bA1 PRO 190 HG2 0.00 -0.07 0.10 -0.04 2.03 2.02 1x2bA1 PRO 190 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1x2bA1 PRO 190 HD2 -0.01 0.03 0.32 -0.04 3.68 3.98 1x2bA1 PRO 190 HD3 -0.01 0.38 0.27 -0.04 3.65 4.25 1x2bA1 GLN 191 H -0.00 0.14 -0.21 -0.55 8.47 7.85 1x2bA1 GLN 191 HA 0.01 0.09 0.45 -0.75 4.36 4.16 1x2bA1 GLN 191 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.12 1x2bA1 GLN 191 HB3 0.00 0.04 0.02 -0.04 2.02 2.05 1x2bA1 GLN 191 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 1x2bA1 GLN 191 HG3 -0.00 0.04 0.03 -0.04 2.39 2.42 1x2bA1 GLN 191 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 1x2bA1 GLN 191 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 1x2bA1 VAL 192 H -0.01 0.17 -0.26 -0.55 8.24 7.58 1x2bA1 VAL 192 HA -0.02 0.05 0.50 -0.75 4.13 3.91 1x2bA1 VAL 192 HB -0.03 0.18 0.18 -0.04 2.12 2.41 1x2bA1 VAL 192 HG13 -0.05 0.03 -0.01 -0.04 0.97 0.90 1x2bA1 VAL 192 HG23 -0.02 -0.03 0.05 -0.04 0.95 0.90 1x2bA1 GLN 193 H -0.01 0.31 -0.11 -0.55 8.47 8.10 1x2bA1 GLN 193 HA -0.03 0.19 0.37 -0.75 4.36 4.14 1x2bA1 GLN 193 HB2 -0.01 -0.02 0.21 -0.04 2.15 2.29 1x2bA1 GLN 193 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.96 1x2bA1 GLN 193 HG2 -0.04 0.10 0.01 -0.04 2.40 2.43 1x2bA1 GLN 193 HG3 -0.03 -0.02 -0.05 -0.04 2.39 2.26 1x2bA1 GLN 193 HE21 -0.02 -0.12 -0.07 -0.04 6.97 6.72 1x2bA1 GLN 193 HE22 -0.02 0.53 -0.14 -0.04 7.69 8.02 1x2bA1 LEU 194 H 0.01 0.59 -0.07 -0.55 8.37 8.35 1x2bA1 LEU 194 HA 0.05 0.02 0.42 -0.75 4.35 4.09 1x2bA1 LEU 194 HB2 0.03 0.05 0.13 -0.04 1.64 1.82 1x2bA1 LEU 194 HB3 0.03 0.05 0.12 -0.04 1.64 1.79 1x2bA1 LEU 194 HG 0.06 -0.01 -0.09 -0.04 1.64 1.56 1x2bA1 LEU 194 HD13 0.07 -0.03 0.07 -0.04 0.93 1.00 1x2bA1 LEU 194 HD23 0.04 -0.01 0.01 -0.04 0.89 0.88 1x2bA1 GLU 195 H 0.02 0.44 -0.26 -0.55 8.60 8.25 1x2bA1 GLU 195 HA 0.05 0.00 0.42 -0.75 4.29 4.01 1x2bA1 GLU 195 HB2 0.01 0.09 0.17 -0.04 2.09 2.32 1x2bA1 GLU 195 HB3 -0.00 0.07 0.16 -0.04 1.99 2.18 1x2bA1 GLU 195 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.20 1x2bA1 GLU 195 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 1x2bA1 ALA 196 H 0.01 0.47 -0.15 -0.55 8.40 8.19 1x2bA1 ALA 196 HA 0.13 0.01 0.45 -0.75 4.34 4.17 1x2bA1 ALA 196 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 1x2bA1 ALA 197 H 0.08 0.58 -0.15 -0.55 8.40 8.37 1x2bA1 ALA 197 HA 0.13 -0.03 0.36 -0.75 4.34 4.04 1x2bA1 ALA 197 HB3 0.07 0.04 -0.06 -0.04 1.41 1.43 1x2bA1 LYS 198 H 0.15 0.61 -0.16 -0.55 8.42 8.46 1x2bA1 LYS 198 HA 0.22 0.05 0.45 -0.75 4.32 4.28 1x2bA1 LYS 198 HB2 0.13 0.14 0.18 -0.04 1.87 2.27 1x2bA1 LYS 198 HB3 0.14 -0.08 0.02 -0.04 1.79 1.83 1x2bA1 LYS 198 HG2 0.14 0.06 0.05 -0.04 1.46 1.66 1x2bA1 LYS 198 HG3 0.11 0.15 0.09 -0.04 1.46 1.78 1x2bA1 LYS 198 HD2 0.08 -0.01 0.01 -0.04 1.69 1.72 1x2bA1 LYS 198 HD3 0.09 -0.05 0.04 -0.04 1.68 1.72 1x2bA1 LYS 198 HE2 0.08 0.17 0.07 -0.04 2.99 3.27 1x2bA1 LYS 198 HE3 0.07 -0.05 0.02 -0.04 2.99 2.98 1x2bA1 LEU 199 H 0.21 0.45 -0.09 -0.55 8.37 8.39 1x2bA1 LEU 199 HA 0.17 -0.03 0.37 -0.75 4.35 4.11 1x2bA1 LEU 199 HB2 0.31 0.13 0.21 -0.04 1.64 2.25 1x2bA1 LEU 199 HB3 0.18 -0.03 -0.01 -0.04 1.64 1.74 1x2bA1 LEU 199 HG 0.11 0.05 0.09 -0.04 1.64 1.85 1x2bA1 LEU 199 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 1x2bA1 LEU 199 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1x2bA1 TRP 200 H 0.46 0.65 -0.05 -0.55 7.97 8.47 1x2bA1 TRP 200 HA -0.02 -0.02 0.43 -0.75 4.62 4.26 1x2bA1 TRP 200 HB2 -0.21 0.00 0.11 -0.04 3.23 3.09 1x2bA1 TRP 200 HB3 0.11 0.13 0.16 -0.04 3.23 3.59 1x2bA1 TRP 200 HD1 0.17 0.04 -0.35 -0.04 7.22 7.04 1x2bA1 TRP 200 HE1 -0.12 -0.01 -0.09 -0.04 10.20 9.94 1x2bA1 TRP 200 HE3 -1.04 0.03 -0.01 -0.04 7.59 6.53 1x2bA1 TRP 200 HZ2 -0.27 -0.02 -0.15 -0.04 7.44 6.95 1x2bA1 TRP 200 HZ3 -0.30 -0.02 -0.07 -0.04 7.13 6.69 1x2bA1 TRP 200 HH2 -0.47 -0.05 -0.04 -0.04 7.19 6.59 1x2bA1 SER 201 H 0.49 0.59 -0.17 -0.55 8.46 8.83 1x2bA1 SER 201 HA 0.74 -0.03 0.48 -0.75 4.49 4.93 1x2bA1 SER 201 HB2 0.44 0.16 0.22 -0.04 3.95 4.73 1x2bA1 SER 201 HB3 0.65 -0.09 0.12 -0.04 3.93 4.57 1x2bA1 VAL 202 H 0.28 0.70 -0.01 -0.55 8.24 8.65 1x2bA1 VAL 202 HA 0.09 -0.01 0.45 -0.75 4.13 3.91 1x2bA1 VAL 202 HB 0.16 0.13 0.11 -0.04 2.12 2.47 1x2bA1 VAL 202 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 1x2bA1 VAL 202 HG23 0.16 0.04 -0.04 -0.04 0.95 1.07 1x2bA1 TRP 203 H 0.27 0.55 -0.22 -0.55 7.97 8.02 1x2bA1 TRP 203 HA -0.11 -0.02 0.32 -0.75 4.62 4.06 1x2bA1 TRP 203 HB2 -0.10 -0.01 0.08 -0.04 3.23 3.15 1x2bA1 TRP 203 HB3 -0.19 0.25 0.16 -0.04 3.23 3.41 1x2bA1 TRP 203 HD1 -0.58 0.04 -0.04 -0.04 7.22 6.60 1x2bA1 TRP 203 HE1 -1.75 0.15 0.01 -0.04 10.20 8.58 1x2bA1 TRP 203 HE3 0.00 0.01 -0.13 -0.04 7.59 7.42 1x2bA1 TRP 203 HZ2 -0.77 0.02 -0.04 -0.04 7.44 6.61 1x2bA1 TRP 203 HZ3 0.13 -0.01 -0.06 -0.04 7.13 7.14 1x2bA1 TRP 203 HH2 -0.23 -0.08 -0.37 -0.04 7.19 6.47 1x2bA1 GLU 204 H 0.05 0.37 -0.25 -0.55 8.60 8.22 1x2bA1 GLU 204 HA -0.51 0.03 0.42 -0.75 4.29 3.46 1x2bA1 GLU 204 HB2 0.15 0.04 0.09 -0.04 2.09 2.33 1x2bA1 GLU 204 HB3 0.33 0.17 0.14 -0.04 1.99 2.58 1x2bA1 GLU 204 HG2 0.21 -0.04 -0.21 -0.04 2.34 2.26 1x2bA1 GLU 204 HG3 0.12 -0.08 0.01 -0.04 2.34 2.35 1x2bA1 GLY 205 H -0.34 0.62 -0.04 -0.55 8.43 8.12 1x2bA1 GLY 205 HA2 -1.66 -0.08 0.38 -0.51 4.01 2.14 1x2bA1 GLY 205 HA3 -1.18 0.10 0.40 -0.51 4.01 2.83 1x2bA1 GLU 206 H -0.36 0.64 -0.30 -0.55 8.60 8.04 1x2bA1 GLU 206 HA -0.23 0.03 0.72 -0.75 4.29 4.05 1x2bA1 GLU 206 HB2 -0.22 0.15 0.06 -0.04 2.09 2.05 1x2bA1 GLU 206 HB3 -0.16 -0.06 0.15 -0.04 1.99 1.88 1x2bA1 GLU 206 HG2 -0.08 -0.09 -0.02 -0.04 2.34 2.11 1x2bA1 GLU 206 HG3 -0.12 0.06 -0.04 -0.04 2.34 2.20 1x2bA1 THR 207 H -0.50 0.45 -0.29 -0.55 8.28 7.39 1x2bA1 THR 207 HA -0.69 0.26 0.96 -0.75 4.39 4.16 1x2bA1 THR 207 HB -0.84 -0.10 0.12 -0.04 4.32 3.45 1x2bA1 THR 207 HG23 -1.98 0.00 -0.13 -0.04 1.22 -0.93 1x2bA1 VAL 208 H -0.26 0.27 -0.07 -0.55 8.24 7.63 1x2bA1 VAL 208 HA -0.07 0.04 0.77 -0.75 4.13 4.12 1x2bA1 VAL 208 HB -0.05 0.16 0.06 -0.04 2.12 2.25 1x2bA1 VAL 208 HG13 -0.12 0.04 0.02 -0.04 0.97 0.87 1x2bA1 VAL 208 HG23 0.27 -0.07 0.07 -0.04 0.95 1.18 1x2bA1 THR 209 H -0.09 0.30 -0.18 -0.55 8.28 7.76 1x2bA1 THR 209 HA -0.01 -0.01 0.99 -0.75 4.39 4.61 1x2bA1 THR 209 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 1x2bA1 THR 209 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.00 1x2bA1 LEU 210 H 0.00 0.01 0.14 -0.55 8.37 7.97 1x2bA1 LEU 210 HA 0.03 0.12 0.34 -0.75 4.35 4.08 1x2bA1 LEU 210 HB2 0.02 -0.16 0.07 -0.04 1.64 1.53 1x2bA1 LEU 210 HB3 -0.01 -0.03 0.13 -0.04 1.64 1.69 1x2bA1 LEU 210 HG -0.05 0.06 -0.12 -0.04 1.64 1.49 1x2bA1 LEU 210 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.62 1x2bA1 LEU 210 HD23 -0.03 0.08 -0.02 -0.04 0.89 0.88 1x2bA1 LEU 211 H -0.01 -0.02 -0.03 -0.55 8.37 7.76 1x2bA1 LEU 211 HA 0.00 0.25 0.84 -0.75 4.35 4.69 1x2bA1 LEU 211 HB2 -0.02 -0.08 0.04 -0.04 1.64 1.54 1x2bA1 LEU 211 HB3 -0.01 0.11 0.07 -0.04 1.64 1.77 1x2bA1 LEU 211 HG -0.02 -0.11 -0.06 -0.04 1.64 1.41 1x2bA1 LEU 211 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1x2bA1 LEU 211 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.84 1x2bA1 PRO 212 HA -0.02 0.07 0.48 -0.51 4.44 4.46 1x2bA1 PRO 212 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.22 1x2bA1 PRO 212 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 1x2bA1 PRO 212 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 1x2bA1 PRO 212 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1x2bA1 PRO 212 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1x2bA1 PRO 212 HD3 0.03 0.21 0.19 -0.04 3.65 4.04 1x2bA1 SER 213 H -0.03 0.26 0.23 -0.55 8.46 8.37 1x2bA1 SER 213 HA -0.01 0.20 0.78 -0.75 4.49 4.70 1x2bA1 SER 213 HB2 -0.02 -0.10 0.10 -0.04 3.95 3.89 1x2bA1 SER 213 HB3 -0.02 0.16 -0.09 -0.04 3.93 3.93 1x2bA1 ARG 214 H -0.01 0.22 0.15 -0.55 8.46 8.27 1x2bA1 ARG 214 HA 0.00 0.14 0.44 -0.75 4.34 4.16 1x2bA1 ARG 214 HB2 -0.00 0.00 0.07 -0.04 1.90 1.92 1x2bA1 ARG 214 HB3 0.00 0.04 0.07 -0.04 1.80 1.87 1x2bA1 ARG 214 HG2 -0.00 0.04 0.03 -0.04 1.67 1.70 1x2bA1 ARG 214 HG3 -0.01 -0.02 0.11 -0.04 1.67 1.71 1x2bA1 ARG 214 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1x2bA1 ARG 214 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 1x2bA1 GLU 215 H -0.00 0.07 -0.18 -0.55 8.60 7.94 1x2bA1 GLU 215 HA 0.01 0.06 0.34 -0.75 4.29 3.95 1x2bA1 GLU 215 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1x2bA1 GLU 215 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1x2bA1 GLU 215 HG2 0.11 0.01 -0.28 -0.04 2.34 2.14 1x2bA1 GLU 215 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1x2bA1 SER 216 H 0.00 0.31 -0.53 -0.55 8.46 7.70 1x2bA1 SER 216 HA 0.04 0.03 0.32 -0.75 4.49 4.13 1x2bA1 SER 216 HB2 -0.14 -0.04 -0.21 -0.04 3.95 3.52 1x2bA1 SER 216 HB3 -0.09 0.03 0.04 -0.04 3.93 3.86 1x2bA1 ALA 217 H 0.04 0.58 -0.31 -0.55 8.40 8.16 1x2bA1 ALA 217 HA 0.07 0.10 0.48 -0.75 4.34 4.23 1x2bA1 ALA 217 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1x2bA1 SER 218 H 0.06 0.54 -0.12 -0.55 8.46 8.39 1x2bA1 SER 218 HA -0.04 0.03 0.45 -0.75 4.49 4.17 1x2bA1 SER 218 HB2 -0.19 -0.04 0.13 -0.04 3.95 3.80 1x2bA1 SER 218 HB3 -0.07 0.00 0.14 -0.04 3.93 3.97 1x2bA1 PHE 219 H 0.31 0.36 -0.51 -0.55 8.34 7.95 1x2bA1 PHE 219 HA -0.19 0.05 0.43 -0.75 4.62 4.16 1x2bA1 PHE 219 HB2 0.03 0.25 0.05 -0.04 3.15 3.44 1x2bA1 PHE 219 HB3 0.15 -0.00 -0.15 -0.04 3.06 3.02 1x2bA1 PHE 219 HD2 -0.02 0.04 0.03 -0.04 7.28 7.29 1x2bA1 PHE 219 HE2 -0.04 -0.04 -0.06 -0.04 7.38 7.20 1x2bA1 PHE 219 HZ 0.02 -0.07 -0.05 -0.04 7.32 7.18 1x2bA1 GLY 220 H 0.13 0.40 -0.55 -0.55 8.43 7.86 1x2bA1 GLY 220 HA2 0.20 0.16 0.69 -0.51 4.01 4.55 1x2bA1 GLY 220 HA3 0.13 0.03 0.28 -0.51 4.01 3.94 1x2bA1 GLU 221 H 0.07 0.29 -0.19 -0.55 8.60 8.23 1x2bA1 GLU 221 HA 0.06 0.01 0.45 -0.75 4.29 4.06 1x2bA1 GLU 221 HB2 0.04 0.13 0.18 -0.04 2.09 2.40 1x2bA1 GLU 221 HB3 0.06 -0.13 0.04 -0.04 1.99 1.92 1x2bA1 GLU 221 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 1x2bA1 GLU 221 HG3 -0.00 0.02 0.12 -0.04 2.34 2.44 1x2bA1 ASP 222 H 0.07 0.13 0.21 -0.55 8.40 8.26 1x2bA1 ASP 222 HA 0.10 0.14 0.35 -0.75 4.63 4.47 1x2bA1 ASP 222 HB2 0.04 -0.08 0.18 -0.04 2.71 2.81 1x2bA1 ASP 222 HB3 0.05 0.04 0.03 -0.04 2.70 2.78 1x2bA1 ASP 223 H 0.06 0.08 -0.04 -0.55 8.40 7.95 1x2bA1 ASP 223 HA 0.09 0.11 0.43 -0.75 4.63 4.50 1x2bA1 ASP 223 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 1x2bA1 ASP 223 HB3 -0.11 0.07 -0.00 -0.04 2.70 2.62 1x2bA1 PHE 224 H 0.22 0.06 -0.19 -0.55 8.34 7.87 1x2bA1 PHE 224 HA 0.09 0.05 0.48 -0.75 4.62 4.48 1x2bA1 PHE 224 HB2 -0.05 -0.04 0.10 -0.04 3.15 3.12 1x2bA1 PHE 224 HB3 -0.04 0.06 0.11 -0.04 3.06 3.15 1x2bA1 PHE 224 HD2 -0.11 0.03 -0.06 -0.04 7.28 7.10 1x2bA1 PHE 224 HE2 -0.45 0.13 0.05 -0.04 7.38 7.07 1x2bA1 PHE 224 HZ -1.34 -0.06 -0.02 -0.04 7.32 5.85 1x2bA1 ALA 225 H 0.27 0.68 -0.13 -0.55 8.40 8.67 1x2bA1 ALA 225 HA 0.16 0.02 0.36 -0.75 4.34 4.13 1x2bA1 ALA 225 HB3 0.23 0.05 -0.15 -0.04 1.41 1.50 1x2bA1 LEU 226 H 0.10 0.51 -0.22 -0.55 8.37 8.21 1x2bA1 LEU 226 HA 0.03 -0.00 0.39 -0.75 4.35 4.01 1x2bA1 LEU 226 HB2 0.09 0.18 0.17 -0.04 1.64 2.04 1x2bA1 LEU 226 HB3 0.14 0.06 0.14 -0.04 1.64 1.93 1x2bA1 LEU 226 HG 0.06 -0.06 0.00 -0.04 1.64 1.60 1x2bA1 LEU 226 HD13 0.05 0.00 -0.10 -0.04 0.93 0.85 1x2bA1 LEU 226 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1x2bA1 ALA 227 H -0.02 0.40 -0.09 -0.55 8.40 8.15 1x2bA1 ALA 227 HA -0.20 0.06 0.56 -0.75 4.34 4.00 1x2bA1 ALA 227 HB3 -0.37 0.02 0.20 -0.04 1.41 1.22 1x2bA1 PHE 228 H -0.14 0.60 -0.05 -0.55 8.34 8.19 1x2bA1 PHE 228 HA -0.25 0.04 0.46 -0.75 4.62 4.12 1x2bA1 PHE 228 HB2 -1.07 0.12 0.12 -0.04 3.15 2.28 1x2bA1 PHE 228 HB3 -0.24 0.03 0.18 -0.04 3.06 2.98 1x2bA1 PHE 228 HD2 0.09 0.07 -0.23 -0.04 7.28 7.17 1x2bA1 PHE 228 HE2 0.36 -0.09 -0.08 -0.04 7.38 7.53 1x2bA1 PHE 228 HZ 0.43 -0.08 -0.04 -0.04 7.32 7.58 1x2bA1 ALA 229 H 0.04 0.73 0.01 -0.55 8.40 8.63 1x2bA1 ALA 229 HA -0.45 -0.03 0.38 -0.75 4.34 3.49 1x2bA1 ALA 229 HB3 -0.17 0.04 0.13 -0.04 1.41 1.36 1x2bA1 ARG 230 H -0.19 0.50 -0.08 -0.55 8.46 8.14 1x2bA1 ARG 230 HA -0.25 0.00 0.33 -0.75 4.34 3.67 1x2bA1 ARG 230 HB2 -0.15 0.02 0.14 -0.04 1.90 1.86 1x2bA1 ARG 230 HB3 -0.14 -0.03 -0.02 -0.04 1.80 1.56 1x2bA1 ARG 230 HG2 -0.12 -0.03 0.12 -0.04 1.67 1.60 1x2bA1 ARG 230 HG3 -0.11 0.38 0.25 -0.04 1.67 2.15 1x2bA1 ARG 230 HD2 -0.06 -0.11 0.05 -0.04 3.22 3.06 1x2bA1 ARG 230 HD3 -0.11 0.07 0.08 -0.04 3.22 3.22 1x2bA1 ILE 231 H -0.20 0.55 -0.26 -0.55 8.25 7.79 1x2bA1 ILE 231 HA -0.02 0.03 0.42 -0.75 4.18 3.86 1x2bA1 ILE 231 HB -0.20 0.17 0.03 -0.04 1.89 1.84 1x2bA1 ILE 231 HG12 -0.08 0.00 -0.13 -0.04 1.49 1.25 1x2bA1 ILE 231 HG13 -0.14 0.08 0.04 -0.04 1.21 1.15 1x2bA1 ILE 231 HG23 -0.19 -0.05 -0.26 -0.04 0.93 0.39 1x2bA1 ILE 231 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 1x2bA1 GLU 232 H -0.39 0.75 -0.06 -0.55 8.60 8.35 1x2bA1 GLU 232 HA -0.71 -0.06 0.36 -0.75 4.29 3.13 1x2bA1 GLU 232 HB2 -0.33 0.20 0.17 -0.04 2.09 2.09 1x2bA1 GLU 232 HB3 -0.18 -0.09 -0.08 -0.04 1.99 1.60 1x2bA1 GLU 232 HG2 -0.35 -0.05 -0.38 -0.04 2.34 1.52 1x2bA1 GLU 232 HG3 -0.70 0.30 -0.02 -0.04 2.34 1.88 1x2bA1 ASN 233 H -0.59 0.79 -0.07 -0.55 8.53 8.11 1x2bA1 ASN 233 HA -0.34 -0.07 0.35 -0.75 4.76 3.94 1x2bA1 ASN 233 HB2 -1.41 -0.02 0.06 -0.04 2.88 1.46 1x2bA1 ASN 233 HB3 -0.53 0.18 0.05 -0.04 2.79 2.44 1x2bA1 ASN 233 HD21 -0.15 0.20 0.00 -0.04 7.03 7.04 1x2bA1 ASN 233 HD22 -0.92 -0.03 -0.03 -0.04 7.74 6.71 1x2bA1 HIS 234 H -0.11 0.48 -0.43 -0.55 8.41 7.80 1x2bA1 HIS 234 HA -0.04 -0.00 0.43 -0.75 4.63 4.26 1x2bA1 HIS 234 HB2 -0.04 0.18 0.15 -0.04 3.26 3.51 1x2bA1 HIS 234 HB3 0.05 0.10 0.22 -0.04 3.20 3.52 1x2bA1 HIS 234 HD2 0.01 0.00 -0.02 -0.04 6.97 6.92 1x2bA1 HIS 234 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 1x2bA1 TYR 235 H 0.13 0.67 -0.02 -0.55 8.29 8.52 1x2bA1 TYR 235 HA -0.08 0.00 0.41 -0.75 4.56 4.13 1x2bA1 TYR 235 HB2 -0.45 0.21 0.18 -0.04 3.06 2.95 1x2bA1 TYR 235 HB3 -0.12 -0.12 -0.01 -0.04 2.98 2.69 1x2bA1 TYR 235 HD2 -0.03 0.14 0.03 -0.04 7.15 7.25 1x2bA1 TYR 235 HE2 0.11 -0.00 -0.18 -0.04 6.85 6.74 1x2bA1 PHE 236 H -0.15 0.60 -0.21 -0.55 8.34 8.03 1x2bA1 PHE 236 HA 0.07 -0.03 0.52 -0.75 4.62 4.43 1x2bA1 PHE 236 HB2 0.07 0.10 0.07 -0.04 3.15 3.35 1x2bA1 PHE 236 HB3 0.14 -0.09 0.01 -0.04 3.06 3.08 1x2bA1 PHE 236 HD2 0.16 -0.07 -0.17 -0.04 7.28 7.16 1x2bA1 PHE 236 HE2 0.43 -0.04 -0.03 -0.04 7.38 7.70 1x2bA1 PHE 236 HZ 0.38 0.08 0.07 -0.04 7.32 7.81 1x2bA1 THR 237 H -0.03 0.68 -0.11 -0.55 8.28 8.27 1x2bA1 THR 237 HA -0.07 -0.06 0.40 -0.75 4.39 3.90 1x2bA1 THR 237 HB -0.31 0.20 0.20 -0.04 4.32 4.37 1x2bA1 THR 237 HG23 -0.48 -0.03 -0.10 -0.04 1.22 0.57 1x2bA1 HIS 238 H -0.28 0.32 -0.51 -0.55 8.41 7.39 1x2bA1 HIS 238 HA -0.24 0.20 0.80 -0.75 4.63 4.64 1x2bA1 HIS 238 HB2 -1.45 0.02 0.08 -0.04 3.26 1.88 1x2bA1 HIS 238 HB3 -0.93 -0.08 0.17 -0.04 3.20 2.31 1x2bA1 HIS 238 HD2 -0.11 -0.02 -0.02 -0.04 6.97 6.77 1x2bA1 HIS 238 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 1x2bA1 LEU 239 H -0.05 0.54 -0.43 -0.55 8.37 7.88 1x2bA1 LEU 239 HA 0.05 0.05 0.37 -0.75 4.35 4.07 1x2bA1 LEU 239 HB2 -0.00 0.10 -0.15 -0.04 1.64 1.55 1x2bA1 LEU 239 HB3 0.04 -0.04 0.23 -0.04 1.64 1.83 1x2bA1 LEU 239 HG 0.03 -0.07 0.01 -0.04 1.64 1.57 1x2bA1 LEU 239 HD13 0.05 0.02 0.08 -0.04 0.93 1.04 1x2bA1 LEU 239 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 1x2bA1 GLY 240 H 0.00 0.80 -0.06 -0.55 8.43 8.63 1x2bA1 GLY 240 HA2 0.30 -0.03 0.28 -0.51 4.01 4.05 1x2bA1 GLY 240 HA3 0.24 -0.01 0.31 -0.51 4.01 4.04 1x2bA1 PHE 241 H -0.25 0.68 -0.55 -0.55 8.34 7.67 1x2bA1 PHE 241 HA 0.14 0.11 0.29 -0.75 4.62 4.41 1x2bA1 PHE 241 HB2 -0.04 0.06 0.20 -0.04 3.15 3.34 1x2bA1 PHE 241 HB3 0.27 -0.04 0.20 -0.04 3.06 3.45 1x2bA1 PHE 241 HD2 -0.12 0.04 -0.18 -0.04 7.28 6.98 1x2bA1 PHE 241 HE2 -0.96 0.02 -0.02 -0.04 7.38 6.39 1x2bA1 PHE 241 HZ -0.92 0.12 -0.04 -0.04 7.32 6.44 1x2bA1 LEU 242 H 0.18 0.40 -0.05 -0.55 8.37 8.36 1x2bA1 LEU 242 HA 0.44 0.10 0.75 -0.75 4.35 4.89 1x2bA1 LEU 242 HB2 0.14 0.13 0.05 -0.04 1.64 1.91 1x2bA1 LEU 242 HB3 0.18 -0.19 0.09 -0.04 1.64 1.68 1x2bA1 LEU 242 HG 0.19 0.06 -0.17 -0.04 1.64 1.68 1x2bA1 LEU 242 HD13 0.08 -0.04 -0.01 -0.04 0.93 0.92 1x2bA1 LEU 242 HD23 0.25 -0.02 -0.08 -0.04 0.89 1.00 1x2bA1 GLU 243 H 0.16 0.11 0.15 -0.55 8.60 8.48 1x2bA1 GLU 243 HA 0.08 0.12 0.45 -0.75 4.29 4.19 1x2bA1 GLU 243 HB2 0.04 -0.07 0.10 -0.04 2.09 2.11 1x2bA1 GLU 243 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 1x2bA1 GLU 243 HG2 -0.02 0.03 0.02 -0.04 2.34 2.34 1x2bA1 GLU 243 HG3 0.02 -0.01 0.09 -0.04 2.34 2.40 1x2bA1 SER 244 H 0.08 0.03 -0.00 -0.55 8.46 8.02 1x2bA1 SER 244 HA 0.04 0.30 0.90 -0.75 4.49 4.97 1x2bA1 SER 244 HB2 0.04 -0.06 -0.07 -0.04 3.95 3.82 1x2bA1 SER 244 HB3 0.03 -0.13 0.04 -0.04 3.93 3.83 1x2bA1 ASP 245 H 0.04 0.19 0.14 -0.55 8.40 8.22 1x2bA1 ASP 245 HA 0.05 0.19 0.45 -0.75 4.63 4.56 1x2bA1 ASP 245 HB2 0.04 0.10 0.18 -0.04 2.71 2.98 1x2bA1 ASP 245 HB3 0.03 -0.00 0.14 -0.04 2.70 2.83 1x2bA1 ASP 246 H 0.03 0.10 -0.15 -0.55 8.40 7.83 1x2bA1 ASP 246 HA 0.03 0.24 0.86 -0.75 4.63 5.01 1x2bA1 ASP 246 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1x2bA1 ASP 246 HB3 0.02 0.00 -0.03 -0.04 2.70 2.66 1x2bA1 GLN 247 H 0.05 0.43 -0.46 -0.55 8.47 7.94 1x2bA1 GLN 247 HA 0.03 0.09 0.34 -0.75 4.36 4.06 1x2bA1 GLN 247 HB2 0.08 -0.22 0.12 -0.04 2.15 2.09 1x2bA1 GLN 247 HB3 0.11 0.10 0.07 -0.04 2.02 2.26 1x2bA1 GLN 247 HG2 0.08 0.09 -0.21 -0.04 2.40 2.32 1x2bA1 GLN 247 HG3 0.05 0.02 0.03 -0.04 2.39 2.45 1x2bA1 GLN 247 HE21 0.37 0.06 -0.00 -0.04 6.97 7.36 1x2bA1 GLN 247 HE22 0.20 0.08 -0.08 -0.04 7.69 7.84 1x2bA1 LEU 248 H 0.04 0.16 -0.18 -0.55 8.37 7.84 1x2bA1 LEU 248 HA 0.02 0.17 0.31 -0.75 4.35 4.09 1x2bA1 LEU 248 HB2 0.01 -0.03 0.05 -0.04 1.64 1.63 1x2bA1 LEU 248 HB3 0.00 0.05 -0.05 -0.04 1.64 1.61 1x2bA1 LEU 248 HG 0.06 -0.04 -0.00 -0.04 1.64 1.61 1x2bA1 LEU 248 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1x2bA1 LEU 248 HD23 0.06 0.01 -0.16 -0.04 0.89 0.76 1x2bA1 LEU 249 H 0.01 0.04 -0.33 -0.55 8.37 7.54 1x2bA1 LEU 249 HA -0.02 0.17 0.56 -0.75 4.35 4.32 1x2bA1 LEU 249 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 1x2bA1 LEU 249 HB3 -0.00 0.08 -0.04 -0.04 1.64 1.63 1x2bA1 LEU 249 HG 0.02 -0.10 -0.08 -0.04 1.64 1.44 1x2bA1 LEU 249 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1x2bA1 LEU 249 HD23 0.03 0.05 -0.15 -0.04 0.89 0.77 1x2bA1 ARG 250 H -0.00 0.45 -0.09 -0.55 8.46 8.26 1x2bA1 ARG 250 HA -0.02 0.04 0.40 -0.75 4.34 4.00 1x2bA1 ARG 250 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.93 1x2bA1 ARG 250 HB3 -0.00 0.05 0.11 -0.04 1.80 1.91 1x2bA1 ARG 250 HG2 -0.02 0.05 -0.03 -0.04 1.67 1.63 1x2bA1 ARG 250 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1x2bA1 ARG 250 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1x2bA1 ARG 250 HD3 0.00 -0.10 -0.06 -0.04 3.22 3.02 1x2bA1 ASN 251 H -0.04 0.29 -0.43 -0.55 8.53 7.80 1x2bA1 ASN 251 HA -0.06 0.17 0.87 -0.75 4.76 4.98 1x2bA1 ASN 251 HB2 -0.04 0.05 0.01 -0.04 2.88 2.87 1x2bA1 ASN 251 HB3 -0.06 0.00 0.16 -0.04 2.79 2.85 1x2bA1 ASN 251 HD21 -0.01 -0.11 -0.03 -0.04 7.03 6.84 1x2bA1 ASN 251 HD22 0.02 0.00 -0.08 -0.04 7.74 7.64 1x2bA1 VAL 252 H -0.11 0.36 -0.41 -0.55 8.24 7.54 1x2bA1 VAL 252 HA -0.32 0.05 0.36 -0.75 4.13 3.46 1x2bA1 VAL 252 HB -0.16 0.12 0.06 -0.04 2.12 2.10 1x2bA1 VAL 252 HG13 -0.54 -0.01 -0.20 -0.04 0.97 0.19 1x2bA1 VAL 252 HG23 -0.12 -0.02 0.08 -0.04 0.95 0.85 1x2bA1 PRO 253 HA -0.14 0.05 0.43 -0.51 4.44 4.27 1x2bA1 PRO 253 HB2 -0.07 0.02 0.01 -0.04 2.28 2.20 1x2bA1 PRO 253 HB3 -0.06 -0.00 0.08 -0.04 2.02 1.99 1x2bA1 PRO 253 HG2 -0.06 0.06 0.08 -0.04 2.03 2.06 1x2bA1 PRO 253 HG3 -0.07 0.04 0.07 -0.04 2.03 2.02 1x2bA1 PRO 253 HD2 -0.09 0.05 -0.21 -0.04 3.68 3.39 1x2bA1 PRO 253 HD3 -0.11 0.13 -0.03 -0.04 3.65 3.60 1x2bA1 LEU 254 H -0.13 0.36 -0.40 -0.55 8.37 7.64 1x2bA1 LEU 254 HA -0.04 0.01 0.39 -0.75 4.35 3.95 1x2bA1 LEU 254 HB2 -0.11 0.24 0.13 -0.04 1.64 1.86 1x2bA1 LEU 254 HB3 -0.08 0.05 0.09 -0.04 1.64 1.66 1x2bA1 LEU 254 HG -0.05 -0.03 0.08 -0.04 1.64 1.59 1x2bA1 LEU 254 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.79 1x2bA1 LEU 254 HD23 -0.07 0.04 0.09 -0.04 0.89 0.92 1x2bA1 ILE 255 H -0.35 0.57 -0.35 -0.55 8.25 7.58 1x2bA1 ILE 255 HA -0.42 0.23 0.97 -0.75 4.18 4.20 1x2bA1 ILE 255 HB -0.34 -0.01 0.07 -0.04 1.89 1.57 1x2bA1 ILE 255 HG12 -0.59 0.05 -0.01 -0.04 1.49 0.90 1x2bA1 ILE 255 HG13 -1.36 0.03 -0.29 -0.04 1.21 -0.45 1x2bA1 ILE 255 HG23 -0.19 -0.01 -0.40 -0.04 0.93 0.30 1x2bA1 ILE 255 HD13 -0.43 -0.03 -0.11 -0.04 0.88 0.28 1x2bA1 ARG 256 H -0.34 0.32 0.02 -0.55 8.46 7.91 1x2bA1 ARG 256 HA -0.66 0.05 0.38 -0.75 4.34 3.36 1x2bA1 ARG 256 HB2 -0.08 0.04 0.13 -0.04 1.90 1.95 1x2bA1 ARG 256 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 1x2bA1 ARG 256 HG2 -0.45 -0.02 0.06 -0.04 1.67 1.22 1x2bA1 ARG 256 HG3 -0.35 0.12 -0.03 -0.04 1.67 1.36 1x2bA1 ARG 256 HD2 -0.08 0.16 0.06 -0.04 3.22 3.32 1x2bA1 ARG 256 HD3 -0.07 -0.05 0.06 -0.04 3.22 3.13 1x2bA1 HIS 257 H -0.08 0.09 -0.39 -0.55 8.41 7.48 1x2bA1 HIS 257 HA 0.09 0.03 0.37 -0.75 4.63 4.36 1x2bA1 HIS 257 HB2 0.03 -0.02 0.07 -0.04 3.26 3.31 1x2bA1 HIS 257 HB3 0.01 -0.06 0.03 -0.04 3.20 3.14 1x2bA1 HIS 257 HD2 -0.04 -0.02 -0.11 -0.04 6.97 6.75 1x2bA1 HIS 257 HE1 0.01 0.09 -0.09 -0.04 7.75 7.72 1x2bA1 ILE 258 H -0.20 0.46 -0.53 -0.55 8.25 7.42 1x2bA1 ILE 258 HA 0.06 0.19 0.68 -0.75 4.18 4.36 1x2bA1 ILE 258 HB 0.08 0.05 0.06 -0.04 1.89 2.04 1x2bA1 ILE 258 HG12 -0.11 0.13 -0.05 -0.04 1.49 1.42 1x2bA1 ILE 258 HG13 -0.97 -0.18 -0.05 -0.04 1.21 -0.03 1x2bA1 ILE 258 HG23 0.07 0.04 -0.32 -0.04 0.93 0.67 1x2bA1 ILE 258 HD13 -0.09 -0.03 0.03 -0.04 0.88 0.75 1x2bA1 PRO 259 HA 0.08 0.02 0.46 -0.51 4.44 4.49 1x2bA1 PRO 259 HB2 -0.12 -0.06 0.19 -0.04 2.28 2.26 1x2bA1 PRO 259 HB3 0.18 -0.02 0.10 -0.04 2.02 2.25 1x2bA1 PRO 259 HG2 0.06 0.02 0.16 -0.04 2.03 2.22 1x2bA1 PRO 259 HG3 0.10 0.01 0.11 -0.04 2.03 2.21 1x2bA1 PRO 259 HD2 0.03 0.47 0.41 -0.04 3.68 4.55 1x2bA1 PRO 259 HD3 0.10 0.27 0.40 -0.04 3.65 4.38 1x2bA1 ALA 260 H -0.07 0.22 0.26 -0.55 8.40 8.26 1x2bA1 ALA 260 HA 0.01 0.27 0.98 -0.75 4.34 4.85 1x2bA1 ALA 260 HB3 -0.55 -0.00 -0.08 -0.04 1.41 0.74 1x2bA1 VAL 261 H -0.01 0.58 0.44 -0.55 8.24 8.70 1x2bA1 VAL 261 HA -0.06 0.22 1.02 -0.75 4.13 4.56 1x2bA1 VAL 261 HB 0.09 -0.06 0.18 -0.04 2.12 2.29 1x2bA1 VAL 261 HG13 0.09 -0.00 -0.08 -0.04 0.97 0.93 1x2bA1 VAL 261 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1x2bA1 ILE 262 H -0.04 0.85 0.35 -0.55 8.25 8.86 1x2bA1 ILE 262 HA -0.04 0.30 1.07 -0.75 4.18 4.76 1x2bA1 ILE 262 HB -0.07 -0.02 0.08 -0.04 1.89 1.84 1x2bA1 ILE 262 HG12 -0.08 -0.02 -0.16 -0.04 1.49 1.19 1x2bA1 ILE 262 HG13 -0.24 -0.01 -0.47 -0.04 1.21 0.44 1x2bA1 ILE 262 HG23 0.04 -0.04 -0.22 -0.04 0.93 0.67 1x2bA1 ILE 262 HD13 -0.14 0.01 -0.19 -0.04 0.88 0.52 1x2bA1 VAL 263 H -0.00 0.73 0.42 -0.55 8.24 8.84 1x2bA1 VAL 263 HA 0.10 0.29 1.09 -0.75 4.13 4.86 1x2bA1 VAL 263 HB -0.02 -0.07 0.14 -0.04 2.12 2.13 1x2bA1 VAL 263 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 1x2bA1 VAL 263 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.73 1x2bA1 HIS 264 H 0.12 0.67 0.36 -0.55 8.41 9.02 1x2bA1 HIS 264 HA -0.00 -0.02 0.88 -0.75 4.63 4.73 1x2bA1 HIS 264 HB2 0.01 -0.01 -0.31 -0.04 3.26 2.92 1x2bA1 HIS 264 HB3 0.01 0.03 0.03 -0.04 3.20 3.22 1x2bA1 HIS 264 HD2 -0.03 0.40 -0.19 -0.04 6.97 7.10 1x2bA1 HIS 264 HE1 0.03 0.17 -0.26 -0.04 7.75 7.65 1x2bA1 GLY 265 H -0.11 0.17 0.17 -0.55 8.43 8.10 1x2bA1 GLY 265 HA2 0.03 0.06 0.54 -0.51 4.01 4.13 1x2bA1 GLY 265 HA3 0.01 0.30 0.19 -0.51 4.01 4.01 1x2bA1 ARG 266 H -0.04 0.60 0.32 -0.55 8.46 8.79 1x2bA1 ARG 266 HA -0.17 0.02 0.41 -0.75 4.34 3.84 1x2bA1 ARG 266 HB2 -0.20 0.04 0.03 -0.04 1.90 1.73 1x2bA1 ARG 266 HB3 -0.30 -0.15 0.26 -0.04 1.80 1.56 1x2bA1 ARG 266 HG2 -0.68 -0.05 0.02 -0.04 1.67 0.92 1x2bA1 ARG 266 HG3 -1.26 0.04 -0.25 -0.04 1.67 0.16 1x2bA1 ARG 266 HD2 -0.36 0.01 0.00 -0.04 3.22 2.83 1x2bA1 ARG 266 HD3 -0.32 -0.02 0.08 -0.04 3.22 2.92 1x2bA1 TYR 267 H 0.00 0.38 -0.06 -0.55 8.29 8.06 1x2bA1 TYR 267 HA -0.08 0.20 0.74 -0.75 4.56 4.67 1x2bA1 TYR 267 HB2 -0.03 0.02 -0.05 -0.04 3.06 2.96 1x2bA1 TYR 267 HB3 -0.06 0.02 0.10 -0.04 2.98 3.00 1x2bA1 TYR 267 HD2 -0.06 -0.02 -0.03 -0.04 7.15 7.00 1x2bA1 TYR 267 HE2 -0.02 -0.03 0.01 -0.04 6.85 6.77 1x2bA1 ASP 268 H 0.03 0.46 -0.57 -0.55 8.40 7.78 1x2bA1 ASP 268 HA 0.05 -0.17 0.28 -0.75 4.63 4.04 1x2bA1 ASP 268 HB2 -0.00 0.04 -0.01 -0.04 2.71 2.69 1x2bA1 ASP 268 HB3 0.16 0.17 0.15 -0.04 2.70 3.14 1x2bA1 MET 269 H 0.01 0.17 0.19 -0.55 8.47 8.30 1x2bA1 MET 269 HA 0.17 0.13 0.55 -0.75 4.52 4.62 1x2bA1 MET 269 HB2 0.03 0.25 0.16 -0.04 2.15 2.54 1x2bA1 MET 269 HB3 0.21 -0.04 0.09 -0.04 2.03 2.24 1x2bA1 MET 269 HG2 0.09 0.14 -0.07 -0.04 2.63 2.74 1x2bA1 MET 269 HG3 0.41 0.05 0.03 -0.04 2.56 3.01 1x2bA1 MET 269 HE3 -0.60 -0.00 -0.07 -0.04 2.10 1.38 1x2bA1 ALA 270 H -0.29 -0.05 -0.11 -0.55 8.40 7.40 1x2bA1 ALA 270 HA -1.58 0.20 0.66 -0.75 4.34 2.86 1x2bA1 ALA 270 HB3 -1.05 -0.00 0.03 -0.04 1.41 0.35 1x2bA1 CYS 271 H -0.24 0.06 -0.17 -0.55 8.50 7.60 1x2bA1 CYS 271 HA -0.11 0.11 0.78 -0.75 4.58 4.61 1x2bA1 CYS 271 HB2 0.07 -0.11 -0.02 -0.04 2.97 2.86 1x2bA1 CYS 271 HB3 0.15 0.32 -0.06 -0.04 2.97 3.34 1x2bA1 GLN 272 H -0.23 0.10 0.03 -0.55 8.47 7.82 1x2bA1 GLN 272 HA -0.22 0.31 0.48 -0.75 4.36 4.17 1x2bA1 GLN 272 HB2 -0.34 -0.10 0.08 -0.04 2.15 1.74 1x2bA1 GLN 272 HB3 -0.43 -0.03 0.09 -0.04 2.02 1.61 1x2bA1 GLN 272 HG2 -1.22 0.15 -0.05 -0.04 2.40 1.23 1x2bA1 GLN 272 HG3 -1.13 -0.00 0.01 -0.04 2.39 1.22 1x2bA1 GLN 272 HE21 -0.38 0.04 0.00 -0.04 6.97 6.59 1x2bA1 GLN 272 HE22 -0.46 -0.05 -0.00 -0.04 7.69 7.14 1x2bA1 VAL 273 H -0.21 0.32 0.22 -0.55 8.24 8.01 1x2bA1 VAL 273 HA -0.91 0.07 0.34 -0.75 4.13 2.88 1x2bA1 VAL 273 HB -0.23 -0.01 -0.03 -0.04 2.12 1.81 1x2bA1 VAL 273 HG13 -0.18 -0.00 -0.03 -0.04 0.97 0.71 1x2bA1 VAL 273 HG23 -0.17 0.04 0.18 -0.04 0.95 0.97 1x2bA1 GLN 274 H -0.21 0.09 -0.37 -0.55 8.47 7.43 1x2bA1 GLN 274 HA -0.02 0.09 0.32 -0.75 4.36 3.99 1x2bA1 GLN 274 HB2 -0.14 0.04 0.04 -0.04 2.15 2.05 1x2bA1 GLN 274 HB3 -0.11 -0.03 -0.05 -0.04 2.02 1.79 1x2bA1 GLN 274 HG2 -0.03 0.02 -0.07 -0.04 2.40 2.28 1x2bA1 GLN 274 HG3 0.02 -0.02 -0.20 -0.04 2.39 2.15 1x2bA1 GLN 274 HE21 0.18 0.07 -0.03 -0.04 6.97 7.14 1x2bA1 GLN 274 HE22 0.14 -0.04 -0.02 -0.04 7.69 7.73 1x2bA1 ASN 275 H -0.09 0.50 -0.35 -0.55 8.53 8.05 1x2bA1 ASN 275 HA 0.04 0.00 0.34 -0.75 4.76 4.39 1x2bA1 ASN 275 HB2 0.07 0.19 -0.04 -0.04 2.88 3.06 1x2bA1 ASN 275 HB3 0.10 -0.11 -0.19 -0.04 2.79 2.55 1x2bA1 ASN 275 HD21 0.11 -0.12 0.09 -0.04 7.03 7.06 1x2bA1 ASN 275 HD22 0.17 0.40 0.08 -0.04 7.74 8.35 1x2bA1 ALA 276 H -0.21 0.28 -0.17 -0.55 8.40 7.75 1x2bA1 ALA 276 HA 0.04 0.04 0.37 -0.75 4.34 4.03 1x2bA1 ALA 276 HB3 -0.10 0.02 0.00 -0.04 1.41 1.28 1x2bA1 TRP 277 H 0.14 0.47 -0.21 -0.55 7.97 7.81 1x2bA1 TRP 277 HA -0.06 0.07 0.35 -0.75 4.62 4.23 1x2bA1 TRP 277 HB2 -0.11 -0.02 -0.01 -0.04 3.23 3.05 1x2bA1 TRP 277 HB3 -0.09 0.06 0.09 -0.04 3.23 3.26 1x2bA1 TRP 277 HD1 -0.04 -0.01 -0.14 -0.04 7.22 6.98 1x2bA1 TRP 277 HE1 -0.03 0.01 -0.06 -0.04 10.20 10.07 1x2bA1 TRP 277 HE3 -0.07 -0.03 -0.06 -0.04 7.59 7.38 1x2bA1 TRP 277 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.34 1x2bA1 TRP 277 HZ3 -0.06 0.02 -0.04 -0.04 7.13 7.01 1x2bA1 TRP 277 HH2 -0.04 0.02 -0.03 -0.04 7.19 7.11 1x2bA1 ASP 278 H 0.12 0.64 -0.07 -0.55 8.40 8.54 1x2bA1 ASP 278 HA -0.04 0.04 0.37 -0.75 4.63 4.24 1x2bA1 ASP 278 HB2 0.04 0.05 0.12 -0.04 2.71 2.88 1x2bA1 ASP 278 HB3 0.02 -0.03 -0.04 -0.04 2.70 2.61 1x2bA1 LEU 279 H 0.02 0.44 -0.31 -0.55 8.37 7.98 1x2bA1 LEU 279 HA 0.06 0.03 0.35 -0.75 4.35 4.03 1x2bA1 LEU 279 HB2 0.08 -0.05 0.02 -0.04 1.64 1.66 1x2bA1 LEU 279 HB3 0.07 0.08 0.06 -0.04 1.64 1.80 1x2bA1 LEU 279 HG 0.32 0.08 -0.26 -0.04 1.64 1.73 1x2bA1 LEU 279 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.01 1x2bA1 LEU 279 HD23 0.20 -0.02 -0.14 -0.04 0.89 0.89 1x2bA1 ALA 280 H -0.08 0.50 -0.20 -0.55 8.40 8.07 1x2bA1 ALA 280 HA -0.07 0.15 0.32 -0.75 4.34 3.99 1x2bA1 ALA 280 HB3 -0.24 0.00 0.02 -0.04 1.41 1.15 1x2bA1 LYS 281 H -0.31 0.43 -0.34 -0.55 8.42 7.65 1x2bA1 LYS 281 HA -0.31 0.03 0.37 -0.75 4.32 3.66 1x2bA1 LYS 281 HB2 -0.21 0.13 0.12 -0.04 1.87 1.87 1x2bA1 LYS 281 HB3 -0.17 -0.06 -0.03 -0.04 1.79 1.48 1x2bA1 LYS 281 HG2 -1.07 0.11 0.01 -0.04 1.46 0.46 1x2bA1 LYS 281 HG3 -0.42 -0.12 -0.06 -0.04 1.46 0.83 1x2bA1 LYS 281 HD2 -0.19 -0.02 -0.00 -0.04 1.69 1.44 1x2bA1 LYS 281 HD3 -0.45 0.04 -0.01 -0.04 1.68 1.22 1x2bA1 LYS 281 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1x2bA1 LYS 281 HE3 -0.51 -0.02 -0.04 -0.04 2.99 2.38 1x2bA1 ALA 282 H -0.04 0.35 -0.29 -0.55 8.40 7.87 1x2bA1 ALA 282 HA -0.02 0.06 0.61 -0.75 4.34 4.24 1x2bA1 ALA 282 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1x2bA1 TRP 283 H 0.12 0.20 -0.58 -0.55 7.97 7.17 1x2bA1 TRP 283 HA -0.06 0.12 0.84 -0.75 4.62 4.77 1x2bA1 TRP 283 HB2 -0.06 -0.01 -0.14 -0.04 3.23 2.98 1x2bA1 TRP 283 HB3 -0.07 -0.04 0.10 -0.04 3.23 3.18 1x2bA1 TRP 283 HD1 -0.04 -0.09 -0.02 -0.04 7.22 7.03 1x2bA1 TRP 283 HE1 -0.05 0.38 0.09 -0.04 10.20 10.58 1x2bA1 TRP 283 HE3 -0.04 -0.06 -0.13 -0.04 7.59 7.31 1x2bA1 TRP 283 HZ2 -0.08 0.40 -0.05 -0.04 7.44 7.67 1x2bA1 TRP 283 HZ3 -0.04 -0.10 -0.13 -0.04 7.13 6.83 1x2bA1 TRP 283 HH2 -0.05 -0.02 -0.14 -0.04 7.19 6.94 1x2bA1 PRO 284 HA -0.05 0.12 0.43 -0.51 4.44 4.43 1x2bA1 PRO 284 HB2 0.04 -0.03 0.03 -0.04 2.28 2.29 1x2bA1 PRO 284 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1x2bA1 PRO 284 HG2 0.02 -0.03 0.02 -0.04 2.03 2.00 1x2bA1 PRO 284 HG3 -0.02 0.11 0.01 -0.04 2.03 2.10 1x2bA1 PRO 284 HD2 0.13 0.04 0.08 -0.04 3.68 3.90 1x2bA1 PRO 284 HD3 0.07 0.20 -0.65 -0.04 3.65 3.24 1x2bA1 GLU 285 H 0.19 0.08 -0.17 -0.55 8.60 8.15 1x2bA1 GLU 285 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 1x2bA1 GLU 285 HB2 0.27 0.08 0.04 -0.04 2.09 2.44 1x2bA1 GLU 285 HB3 0.08 -0.00 -0.00 -0.04 1.99 2.03 1x2bA1 GLU 285 HG2 0.15 0.07 -0.01 -0.04 2.34 2.50 1x2bA1 GLU 285 HG3 0.09 -0.08 0.01 -0.04 2.34 2.32 1x2bA1 ALA 286 H -0.50 0.15 -0.34 -0.55 8.40 7.16 1x2bA1 ALA 286 HA -0.51 0.06 0.44 -0.75 4.34 3.58 1x2bA1 ALA 286 HB3 -1.14 0.01 -0.06 -0.04 1.41 0.18 1x2bA1 GLU 287 H -0.23 0.52 0.34 -0.55 8.60 8.69 1x2bA1 GLU 287 HA -0.18 0.12 0.81 -0.75 4.29 4.29 1x2bA1 GLU 287 HB2 -0.08 0.07 0.17 -0.04 2.09 2.20 1x2bA1 GLU 287 HB3 -0.06 0.05 0.38 -0.04 1.99 2.31 1x2bA1 GLU 287 HG2 -0.13 -0.08 -0.19 -0.04 2.34 1.90 1x2bA1 GLU 287 HG3 -0.18 0.02 0.01 -0.04 2.34 2.15 1x2bA1 LEU 288 H -0.22 0.23 0.19 -0.55 8.37 8.03 1x2bA1 LEU 288 HA -0.12 0.14 0.87 -0.75 4.35 4.49 1x2bA1 LEU 288 HB2 -0.12 0.07 -0.03 -0.04 1.64 1.52 1x2bA1 LEU 288 HB3 -0.11 0.03 0.10 -0.04 1.64 1.62 1x2bA1 LEU 288 HG 0.02 -0.08 -0.36 -0.04 1.64 1.17 1x2bA1 LEU 288 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1x2bA1 LEU 288 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.88 1x2bA1 HIS 289 H 0.03 0.58 0.29 -0.55 8.41 8.77 1x2bA1 HIS 289 HA 0.01 0.15 0.90 -0.75 4.63 4.93 1x2bA1 HIS 289 HB2 -0.00 0.02 0.22 -0.04 3.26 3.46 1x2bA1 HIS 289 HB3 0.01 -0.07 -0.01 -0.04 3.20 3.09 1x2bA1 HIS 289 HD2 -0.04 0.03 -0.19 -0.04 6.97 6.72 1x2bA1 HIS 289 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 1x2bA1 ILE 290 H 0.06 0.24 0.06 -0.55 8.25 8.05 1x2bA1 ILE 290 HA 0.06 0.25 0.84 -0.75 4.18 4.58 1x2bA1 ILE 290 HB 0.00 0.01 0.16 -0.04 1.89 2.02 1x2bA1 ILE 290 HG12 0.02 0.01 -0.06 -0.04 1.49 1.41 1x2bA1 ILE 290 HG13 0.06 -0.01 -0.13 -0.04 1.21 1.09 1x2bA1 ILE 290 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1x2bA1 ILE 290 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 1x2bA1 VAL 291 H 0.05 0.43 0.11 -0.55 8.24 8.28 1x2bA1 VAL 291 HA 0.03 0.13 0.62 -0.75 4.13 4.16 1x2bA1 VAL 291 HB 0.02 -0.14 -0.02 -0.04 2.12 1.94 1x2bA1 VAL 291 HG13 0.01 0.02 -0.26 -0.04 0.97 0.69 1x2bA1 VAL 291 HG23 0.04 0.03 -0.15 -0.04 0.95 0.83 1x2bA1 GLU 292 H 0.01 0.22 0.21 -0.55 8.60 8.49 1x2bA1 GLU 292 HA -0.03 0.00 0.55 -0.75 4.29 4.05 1x2bA1 GLU 292 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 1x2bA1 GLU 292 HB3 0.02 0.00 0.09 -0.04 1.99 2.06 1x2bA1 GLU 292 HG2 -0.01 0.09 0.13 -0.04 2.34 2.51 1x2bA1 GLU 292 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 1x2bA1 GLY 293 H 0.17 0.13 0.19 -0.55 8.43 8.38 1x2bA1 GLY 293 HA2 0.19 0.04 0.34 -0.51 4.01 4.07 1x2bA1 GLY 293 HA3 0.07 0.10 0.39 -0.51 4.01 4.06 1x2bA1 ALA 294 H 0.10 0.13 -0.23 -0.55 8.40 7.85 1x2bA1 ALA 294 HA 0.04 0.18 1.03 -0.75 4.34 4.84 1x2bA1 ALA 294 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 1x2bA1 GLY 295 H 0.02 0.04 0.07 -0.55 8.43 8.01 1x2bA1 GLY 295 HA2 0.08 0.34 0.25 -0.51 4.01 4.17 1x2bA1 GLY 295 HA3 0.04 -0.05 0.21 -0.51 4.01 3.70 1x2bA1 HIS 296 H 0.09 0.30 0.10 -0.55 8.41 8.34 1x2bA1 HIS 296 HA -0.11 0.09 0.70 -0.75 4.63 4.55 1x2bA1 HIS 296 HB2 -0.11 -0.20 0.20 -0.04 3.26 3.11 1x2bA1 HIS 296 HB3 -0.07 0.16 0.32 -0.04 3.20 3.57 1x2bA1 HIS 296 HD2 0.02 0.03 -0.06 -0.04 6.97 6.92 1x2bA1 HIS 296 HE1 -0.09 0.11 0.05 -0.04 7.75 7.77 1x2bA1 SER 297 H 0.04 0.62 0.27 -0.55 8.46 8.84 1x2bA1 SER 297 HA -0.01 0.01 0.36 -0.75 4.49 4.10 1x2bA1 SER 297 HB2 0.04 0.14 0.03 -0.04 3.95 4.12 1x2bA1 SER 297 HB3 -0.04 -0.07 -0.01 -0.04 3.93 3.78 1x2bA1 TYR 298 H 0.29 0.13 0.13 -0.55 8.29 8.29 1x2bA1 TYR 298 HA -0.02 0.14 0.34 -0.75 4.56 4.26 1x2bA1 TYR 298 HB2 0.13 0.09 0.01 -0.04 3.06 3.25 1x2bA1 TYR 298 HB3 0.10 -0.03 0.09 -0.04 2.98 3.10 1x2bA1 TYR 298 HD2 0.13 -0.00 -0.10 -0.04 7.15 7.14 1x2bA1 TYR 298 HE2 0.07 0.05 -0.13 -0.04 6.85 6.79 1x2bA1 ASP 299 H -0.62 -0.00 -0.33 -0.55 8.40 6.90 1x2bA1 ASP 299 HA -0.43 0.26 0.57 -0.75 4.63 4.27 1x2bA1 ASP 299 HB2 -0.36 0.06 0.09 -0.04 2.71 2.46 1x2bA1 ASP 299 HB3 -1.06 0.01 -0.04 -0.04 2.70 1.56 1x2bA1 GLU 300 H -0.13 0.42 -0.58 -0.55 8.60 7.77 1x2bA1 GLU 300 HA -0.07 0.09 0.50 -0.75 4.29 4.05 1x2bA1 GLU 300 HB2 -0.04 0.06 0.06 -0.04 2.09 2.13 1x2bA1 GLU 300 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 1x2bA1 GLU 300 HG2 -0.05 0.05 -0.03 -0.04 2.34 2.27 1x2bA1 GLU 300 HG3 -0.02 -0.00 -0.16 -0.04 2.34 2.11 1x2bA1 PRO 301 HA -0.05 0.13 0.33 -0.51 4.44 4.34 1x2bA1 PRO 301 HB2 -0.04 -0.04 0.09 -0.04 2.28 2.26 1x2bA1 PRO 301 HB3 -0.04 0.12 0.06 -0.04 2.02 2.11 1x2bA1 PRO 301 HG2 -0.04 0.05 0.11 -0.04 2.03 2.10 1x2bA1 PRO 301 HG3 -0.06 0.10 0.14 -0.04 2.03 2.17 1x2bA1 PRO 301 HD2 -0.04 0.04 0.20 -0.04 3.68 3.84 1x2bA1 PRO 301 HD3 -0.06 0.17 0.33 -0.04 3.65 4.04 1x2bA1 GLY 302 H -0.03 0.09 -0.23 -0.55 8.43 7.71 1x2bA1 GLY 302 HA2 -0.02 0.12 0.40 -0.51 4.01 3.99 1x2bA1 GLY 302 HA3 -0.01 0.06 0.22 -0.51 4.01 3.76 1x2bA1 ILE 303 H -0.01 0.23 -0.24 -0.55 8.25 7.67 1x2bA1 ILE 303 HA 0.01 0.05 0.52 -0.75 4.18 4.00 1x2bA1 ILE 303 HB -0.03 0.10 0.06 -0.04 1.89 1.98 1x2bA1 ILE 303 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.27 1x2bA1 ILE 303 HG13 -0.01 -0.13 -0.08 -0.04 1.21 0.94 1x2bA1 ILE 303 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.76 1x2bA1 ILE 303 HD13 -0.05 0.03 -0.12 -0.04 0.88 0.70 1x2bA1 LEU 304 H -0.02 0.60 -0.10 -0.55 8.37 8.30 1x2bA1 LEU 304 HA 0.05 0.03 0.36 -0.75 4.35 4.03 1x2bA1 LEU 304 HB2 -0.08 -0.03 -0.01 -0.04 1.64 1.47 1x2bA1 LEU 304 HB3 -0.03 0.12 -0.01 -0.04 1.64 1.68 1x2bA1 LEU 304 HG -0.03 0.11 -0.28 -0.04 1.64 1.40 1x2bA1 LEU 304 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 1x2bA1 LEU 304 HD23 -0.08 -0.04 -0.06 -0.04 0.89 0.67 1x2bA1 HIS 305 H 0.08 0.45 -0.23 -0.55 8.41 8.17 1x2bA1 HIS 305 HA -0.06 0.09 0.37 -0.75 4.63 4.28 1x2bA1 HIS 305 HB2 -0.05 0.14 0.13 -0.04 3.26 3.44 1x2bA1 HIS 305 HB3 -0.05 0.07 0.11 -0.04 3.20 3.29 1x2bA1 HIS 305 HD2 -0.07 0.03 -0.15 -0.04 6.97 6.73 1x2bA1 HIS 305 HE1 -0.04 0.06 0.02 -0.04 7.75 7.74 1x2bA1 GLN 306 H 0.03 0.31 -0.32 -0.55 8.47 7.94 1x2bA1 GLN 306 HA -0.19 0.04 0.42 -0.75 4.36 3.88 1x2bA1 GLN 306 HB2 -0.05 0.08 0.09 -0.04 2.15 2.23 1x2bA1 GLN 306 HB3 -0.20 -0.02 -0.02 -0.04 2.02 1.75 1x2bA1 GLN 306 HG2 0.03 0.12 0.08 -0.04 2.40 2.59 1x2bA1 GLN 306 HG3 -0.06 -0.08 -0.00 -0.04 2.39 2.21 1x2bA1 GLN 306 HE21 -0.07 0.01 -0.03 -0.04 6.97 6.85 1x2bA1 GLN 306 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1x2bA1 LEU 307 H -0.02 0.43 -0.28 -0.55 8.37 7.96 1x2bA1 LEU 307 HA 0.02 0.05 0.49 -0.75 4.35 4.16 1x2bA1 LEU 307 HB2 0.10 0.12 0.11 -0.04 1.64 1.93 1x2bA1 LEU 307 HB3 0.25 -0.03 -0.03 -0.04 1.64 1.79 1x2bA1 LEU 307 HG 0.04 0.24 -0.00 -0.04 1.64 1.87 1x2bA1 LEU 307 HD13 0.24 -0.03 -0.10 -0.04 0.93 1.01 1x2bA1 LEU 307 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 1x2bA1 MET 308 H -0.05 0.61 -0.07 -0.55 8.47 8.41 1x2bA1 MET 308 HA -0.03 0.11 0.39 -0.75 4.52 4.24 1x2bA1 MET 308 HB2 -0.15 0.04 0.08 -0.04 2.15 2.07 1x2bA1 MET 308 HB3 -0.13 -0.03 -0.05 -0.04 2.03 1.79 1x2bA1 MET 308 HG2 -0.06 0.21 -0.14 -0.04 2.63 2.60 1x2bA1 MET 308 HG3 -0.13 0.18 -0.29 -0.04 2.56 2.27 1x2bA1 MET 308 HE3 -0.09 0.04 -0.06 -0.04 2.10 1.95 1x2bA1 ILE 309 H -0.19 0.49 -0.13 -0.55 8.25 7.87 1x2bA1 ILE 309 HA -0.10 -0.00 0.34 -0.75 4.18 3.66 1x2bA1 ILE 309 HB -0.24 0.08 0.10 -0.04 1.89 1.79 1x2bA1 ILE 309 HG12 -0.20 -0.04 0.04 -0.04 1.49 1.25 1x2bA1 ILE 309 HG13 -0.43 0.08 0.10 -0.04 1.21 0.92 1x2bA1 ILE 309 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.63 1x2bA1 ILE 309 HD13 -0.40 -0.02 -0.03 -0.04 0.88 0.39 1x2bA1 ALA 310 H -0.07 0.24 -0.70 -0.55 8.40 7.31 1x2bA1 ALA 310 HA -0.17 0.03 0.47 -0.75 4.34 3.91 1x2bA1 ALA 310 HB3 -0.01 0.04 0.10 -0.04 1.41 1.51 1x2bA1 THR 311 H 0.07 0.58 0.00 -0.55 8.28 8.38 1x2bA1 THR 311 HA 0.33 0.04 0.43 -0.75 4.39 4.44 1x2bA1 THR 311 HB 0.09 -0.09 0.03 -0.04 4.32 4.31 1x2bA1 THR 311 HG23 -0.02 0.03 -0.00 -0.04 1.22 1.19 1x2bA1 ASP 312 H 0.10 0.65 -0.08 -0.55 8.40 8.53 1x2bA1 ASP 312 HA 0.20 0.00 0.35 -0.75 4.63 4.43 1x2bA1 ASP 312 HB2 0.04 0.05 0.06 -0.04 2.71 2.82 1x2bA1 ASP 312 HB3 0.07 -0.01 -0.08 -0.04 2.70 2.64 1x2bA1 ARG 313 H -0.02 0.42 -0.33 -0.55 8.46 7.97 1x2bA1 ARG 313 HA -0.03 -0.06 0.37 -0.75 4.34 3.86 1x2bA1 ARG 313 HB2 -0.15 0.13 0.18 -0.04 1.90 2.02 1x2bA1 ARG 313 HB3 -0.37 0.18 0.17 -0.04 1.80 1.74 1x2bA1 ARG 313 HG2 -0.20 -0.01 -0.19 -0.04 1.67 1.23 1x2bA1 ARG 313 HG3 -0.12 -0.07 0.02 -0.04 1.67 1.46 1x2bA1 ARG 313 HD2 -0.25 -0.02 -0.01 -0.04 3.22 2.90 1x2bA1 ARG 313 HD3 -0.71 0.05 -0.04 -0.04 3.22 2.48 1x2bA1 PHE 314 H 0.05 0.44 -0.19 -0.55 8.34 8.08 1x2bA1 PHE 314 HA 0.09 0.05 0.42 -0.75 4.62 4.43 1x2bA1 PHE 314 HB2 0.25 0.07 0.05 -0.04 3.15 3.48 1x2bA1 PHE 314 HB3 0.19 -0.02 0.03 -0.04 3.06 3.22 1x2bA1 PHE 314 HD2 0.11 0.00 -0.08 -0.04 7.28 7.27 1x2bA1 PHE 314 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.24 1x2bA1 PHE 314 HZ 0.01 -0.05 -0.26 -0.04 7.32 6.98 1x2bA1 ALA 315 H 0.18 0.31 -0.62 -0.55 8.40 7.72 1x2bA1 ALA 315 HA -0.04 0.16 0.83 -0.75 4.34 4.54 1x2bA1 ALA 315 HB3 -0.30 -0.02 0.05 -0.04 1.41 1.10 1x2bA1 GLY 316 H 0.07 0.36 -0.25 -0.55 8.43 8.06 1x2bA1 GLY 316 HA2 0.03 0.02 0.16 -0.51 4.01 3.71 1x2bA1 GLY 316 HA3 0.02 0.16 0.74 -0.51 4.01 4.41