============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 3 0.840 44.048 21.993 15.053 -99.200 -91.000 TYR 7 0.840 46.348 28.847 16.352 -99.200 -91.000 HIS 16 0.900 42.103 53.401 5.984 -99.200 -91.000 TRP 23 1.040 27.681 63.775 13.825 -99.200 -91.000 TRP6 23 1.020 25.741 62.455 14.123 -99.200 -91.000 PHE 33 1.000 49.035 50.361 16.552 -99.200 -91.000 TYR 34 0.840 46.742 46.956 9.713 -99.200 -91.000 TYR 36 0.840 52.287 37.059 13.272 -99.200 -91.000 TRP 37 1.040 53.328 38.479 18.579 -99.200 -91.000 TRP6 37 1.020 53.719 36.148 18.436 -99.200 -91.000 TYR 50 0.840 33.449 60.847 16.772 -99.200 -91.000 PHE 59 1.000 39.838 60.225 27.073 -99.200 -91.000 PHE 61 1.000 33.130 68.123 32.016 -99.200 -91.000 PHE 71 1.000 46.910 68.015 45.592 -99.200 -91.000 HIS 78 0.900 54.054 65.183 55.259 -99.200 -91.000 PHE 79 1.000 50.836 66.116 49.384 -99.200 -91.000 PHE 84 1.000 50.395 57.445 44.431 -99.200 -91.000 PHE 85 1.000 55.102 50.967 42.659 -99.200 -91.000 PHE 88 1.000 46.724 53.560 43.637 -99.200 -91.000 PHE 89 1.000 46.036 47.100 44.887 -99.200 -91.000 TRP 90 1.040 45.946 48.478 52.878 -99.200 -91.000 TRP6 90 1.020 47.264 47.246 51.347 -99.200 -91.000 TYR 94 0.840 38.276 56.637 53.427 -99.200 -91.000 TYR 100 0.840 29.591 67.328 58.375 -99.200 -91.000 HIS 108 0.900 37.495 68.717 57.844 -99.200 -91.000 TRP 112 1.040 39.199 68.784 48.569 -99.200 -91.000 TRP6 112 1.020 39.316 70.111 46.620 -99.200 -91.000 TRP 113 1.040 32.953 60.644 48.106 -99.200 -91.000 TRP6 113 1.020 30.645 61.065 48.365 -99.200 -91.000 PHE 119 1.000 34.581 68.808 38.116 -99.200 -91.000 TRP 127 1.040 32.092 56.243 26.893 -99.200 -91.000 TRP6 127 1.020 34.152 56.734 25.845 -99.200 -91.000 TRP 128 1.040 23.724 56.991 27.526 -99.200 -91.000 TRP6 128 1.020 22.272 58.467 26.381 -99.200 -91.000 TYR 132 0.840 20.819 58.121 21.624 -99.200 -91.000 HIS 143 0.900 18.711 47.742 19.663 -99.200 -91.000 TRP 146 1.040 17.913 53.355 24.678 -99.200 -91.000 TRP6 146 1.020 17.587 55.400 25.837 -99.200 -91.000 PHE 148 1.000 27.868 54.077 29.364 -99.200 -91.000 PHE 153 1.000 18.180 54.758 38.018 -99.200 -91.000 PHE 154 1.000 24.575 49.200 41.331 -99.200 -91.000 HIS 162 0.900 20.973 54.425 50.474 -99.200 -91.000 TRP 169 1.040 25.777 64.658 50.317 -99.200 -91.000 TRP6 169 1.020 25.524 63.632 48.198 -99.200 -91.000 PHE 175 1.000 35.102 58.944 44.090 -99.200 -91.000 TRP 178 1.040 43.383 46.873 49.730 -99.200 -91.000 TRP6 178 1.020 42.767 44.838 48.691 -99.200 -91.000 HIS 180 0.900 35.954 49.615 44.891 -99.200 -91.000 TRP 183 1.040 29.468 51.912 50.459 -99.200 -91.000 TRP6 183 1.020 28.315 50.791 48.723 -99.200 -91.000 PHE 187 1.000 24.411 50.609 51.263 -99.200 -91.000 TYR 191 0.840 21.034 50.478 55.152 -99.200 -91.000 PHE 194 1.000 22.752 45.144 50.138 -99.200 -91.000 TYR 195 0.840 25.535 36.408 50.925 -99.200 -91.000 TYR 196 0.840 18.801 35.743 54.985 -99.200 -91.000 TRP 199 1.040 14.178 43.949 44.073 -99.200 -91.000 TRP6 199 1.020 12.948 43.774 46.084 -99.200 -91.000 HIS 200 0.900 23.538 40.592 47.029 -99.200 -91.000 PHE 202 1.000 14.015 38.824 41.587 -99.200 -91.000 PHE 206 1.000 17.706 38.863 35.748 -99.200 -91.000 TYR 208 0.840 26.252 33.246 40.685 -99.200 -91.000 PHE 214 1.000 29.656 36.945 25.609 -99.200 -91.000 HIS 217 0.900 25.814 33.929 21.258 -99.200 -91.000 PHE 227 1.000 28.601 23.473 9.616 -99.200 -91.000 PHE 249 1.000 24.445 21.731 21.774 -99.200 -91.000 TRP 250 1.040 21.712 25.856 22.310 -99.200 -91.000 TRP6 250 1.020 22.723 25.589 24.430 -99.200 -91.000 TRP 252 1.040 17.256 17.734 18.190 -99.200 -91.000 TRP6 252 1.020 18.821 16.883 16.626 -99.200 -91.000 PHE 256 1.000 13.870 26.740 26.797 -99.200 -91.000 HIS 264 0.900 23.335 37.615 19.148 -99.200 -91.000 TRP 266 1.040 16.188 34.191 25.374 -99.200 -91.000 TRP6 266 1.020 15.167 33.672 27.448 -99.200 -91.000 TRP 268 1.040 20.215 45.129 25.041 -99.200 -91.000 TRP6 268 1.020 18.117 45.877 25.827 -99.200 -91.000 PHE 269 1.000 14.732 40.623 30.471 -99.200 -91.000 PHE 270 1.000 18.710 35.910 31.573 -99.200 -91.000 PHE 288 1.000 9.776 53.356 50.379 -99.200 -91.000 TRP 292 1.040 17.575 44.626 52.479 -99.200 -91.000 TRP6 292 1.020 15.572 44.664 51.220 -99.200 -91.000 TYR 293 0.840 18.177 37.018 59.993 -99.200 -91.000 TRP 295 1.040 11.014 43.093 54.003 -99.200 -91.000 TRP6 295 1.020 11.027 41.650 52.129 -99.200 -91.000 HIS 299 0.900 7.052 40.413 54.535 -99.200 -91.000 TYR 305 0.840 20.777 27.445 59.114 -99.200 -91.000 TYR 308 0.840 28.500 21.724 67.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x5uM1 ALA 1 HA -0.16 -0.08 0.22 -0.75 4.34 3.56 2x5uM1 ALA 1 HB3 -0.24 0.00 0.01 -0.04 1.41 1.14 2x5uM1 ASP 2 H -0.17 0.12 0.09 -0.55 8.40 7.89 2x5uM1 ASP 2 HA -0.12 0.02 0.47 -0.75 4.63 4.25 2x5uM1 ASP 2 HB2 -0.13 0.07 0.16 -0.04 2.71 2.77 2x5uM1 ASP 2 HB3 -0.12 0.04 0.17 -0.04 2.70 2.76 2x5uM1 TYR 3 H 0.05 0.18 0.29 -0.55 8.29 8.27 2x5uM1 TYR 3 HA 0.02 0.16 0.68 -0.75 4.56 4.67 2x5uM1 TYR 3 HB2 -0.09 -0.03 0.14 -0.04 3.06 3.03 2x5uM1 TYR 3 HB3 -0.02 0.03 0.13 -0.04 2.98 3.08 2x5uM1 TYR 3 HD2 0.05 -0.06 0.08 -0.04 7.15 7.19 2x5uM1 TYR 3 HE2 0.02 -0.03 0.02 -0.04 6.85 6.83 2x5uM1 GLN 4 H -0.02 0.01 -0.06 -0.55 8.47 7.84 2x5uM1 GLN 4 HA -0.12 0.35 0.47 -0.75 4.36 4.30 2x5uM1 GLN 4 HB2 -0.06 -0.05 0.03 -0.04 2.15 2.02 2x5uM1 GLN 4 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.96 2x5uM1 GLN 4 HG2 -0.05 -0.08 0.10 -0.04 2.40 2.33 2x5uM1 GLN 4 HG3 -0.06 0.02 0.05 -0.04 2.39 2.36 2x5uM1 GLN 4 HE21 -0.07 0.01 0.08 -0.04 6.97 6.95 2x5uM1 GLN 4 HE22 -0.06 0.01 0.03 -0.04 7.69 7.64 2x5uM1 THR 5 H -0.04 0.07 -0.36 -0.55 8.28 7.41 2x5uM1 THR 5 HA -0.02 0.11 0.46 -0.75 4.39 4.19 2x5uM1 THR 5 HB -0.03 0.00 0.06 -0.04 4.32 4.31 2x5uM1 THR 5 HG23 -0.06 0.03 0.05 -0.04 1.22 1.20 2x5uM1 ILE 6 H 0.06 0.08 -0.43 -0.55 8.25 7.41 2x5uM1 ILE 6 HA 0.08 0.09 0.77 -0.75 4.18 4.36 2x5uM1 ILE 6 HB 0.33 0.10 0.18 -0.04 1.89 2.45 2x5uM1 ILE 6 HG12 0.05 -0.01 0.00 -0.04 1.49 1.49 2x5uM1 ILE 6 HG13 0.03 -0.02 -0.04 -0.04 1.21 1.14 2x5uM1 ILE 6 HG23 0.16 -0.02 -0.08 -0.04 0.93 0.96 2x5uM1 ILE 6 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.88 2x5uM1 TYR 7 H 0.12 0.61 0.13 -0.55 8.29 8.60 2x5uM1 TYR 7 HA 0.01 0.14 0.57 -0.75 4.56 4.52 2x5uM1 TYR 7 HB2 0.01 0.13 0.05 -0.04 3.06 3.21 2x5uM1 TYR 7 HB3 0.03 0.02 -0.27 -0.04 2.98 2.72 2x5uM1 TYR 7 HD2 0.03 0.02 -0.11 -0.04 7.15 7.05 2x5uM1 TYR 7 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.81 2x5uM1 THR 8 H 0.04 0.73 0.28 -0.55 8.28 8.78 2x5uM1 THR 8 HA -0.13 -0.07 0.64 -0.75 4.39 4.08 2x5uM1 THR 8 HB -0.04 0.10 0.24 -0.04 4.32 4.58 2x5uM1 THR 8 HG23 -0.07 -0.07 -0.23 -0.04 1.22 0.82 2x5uM1 GLN 9 H -0.24 0.06 0.19 -0.55 8.47 7.93 2x5uM1 GLN 9 HA -0.27 0.11 0.52 -0.75 4.36 3.97 2x5uM1 GLN 9 HB2 -0.15 -0.10 0.20 -0.04 2.15 2.06 2x5uM1 GLN 9 HB3 -0.13 -0.01 0.03 -0.04 2.02 1.87 2x5uM1 GLN 9 HG2 -0.38 0.02 0.00 -0.04 2.40 2.01 2x5uM1 GLN 9 HG3 -0.44 0.14 -0.00 -0.04 2.39 2.04 2x5uM1 GLN 9 HE21 -0.05 -0.02 0.05 -0.04 6.97 6.91 2x5uM1 GLN 9 HE22 -0.11 0.01 0.08 -0.04 7.69 7.63 2x5uM1 ILE 10 H -0.09 0.08 0.09 -0.55 8.25 7.78 2x5uM1 ILE 10 HA -0.03 0.18 0.84 -0.75 4.18 4.42 2x5uM1 ILE 10 HB -0.04 -0.04 0.08 -0.04 1.89 1.85 2x5uM1 ILE 10 HG12 -0.03 0.06 -0.07 -0.04 1.49 1.41 2x5uM1 ILE 10 HG13 -0.05 -0.12 -0.16 -0.04 1.21 0.84 2x5uM1 ILE 10 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.77 2x5uM1 ILE 10 HD13 -0.03 -0.00 -0.01 -0.04 0.88 0.79 2x5uM1 GLN 11 H -0.02 0.16 0.11 -0.55 8.47 8.18 2x5uM1 GLN 11 HA -0.04 0.14 0.78 -0.75 4.36 4.49 2x5uM1 GLN 11 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.09 2x5uM1 GLN 11 HB3 -0.03 0.06 -0.04 -0.04 2.02 1.96 2x5uM1 GLN 11 HG2 -0.07 0.14 -0.02 -0.04 2.40 2.40 2x5uM1 GLN 11 HG3 -0.10 0.01 -0.24 -0.04 2.39 2.02 2x5uM1 GLN 11 HE21 -0.82 0.24 -0.05 -0.04 6.97 6.30 2x5uM1 GLN 11 HE22 -0.41 0.06 -0.14 -0.04 7.69 7.16 2x5uM1 ALA 12 H -0.03 0.15 0.19 -0.55 8.40 8.16 2x5uM1 ALA 12 HA -0.03 0.14 0.79 -0.75 4.34 4.48 2x5uM1 ALA 12 HB3 -0.03 0.01 0.04 -0.04 1.41 1.38 2x5uM1 ARG 13 H -0.05 0.25 0.13 -0.55 8.46 8.23 2x5uM1 ARG 13 HA -0.14 0.11 0.73 -0.75 4.34 4.28 2x5uM1 ARG 13 HB2 -0.10 -0.02 0.08 -0.04 1.90 1.82 2x5uM1 ARG 13 HB3 -0.21 0.04 -0.02 -0.04 1.80 1.56 2x5uM1 ARG 13 HG2 -0.09 0.02 -0.57 -0.04 1.67 0.99 2x5uM1 ARG 13 HG3 -0.11 -0.02 -0.11 -0.04 1.67 1.39 2x5uM1 ARG 13 HD2 -0.46 -0.01 -0.04 -0.04 3.22 2.66 2x5uM1 ARG 13 HD3 -0.27 0.06 0.05 -0.04 3.22 3.03 2x5uM1 GLY 14 H -0.09 0.20 0.08 -0.55 8.43 8.07 2x5uM1 GLY 14 HA2 -0.04 0.17 0.81 -0.51 4.01 4.44 2x5uM1 GLY 14 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 2x5uM1 PRO 15 HA 0.08 0.07 0.51 -0.51 4.44 4.59 2x5uM1 PRO 15 HB2 -0.00 0.10 -0.03 -0.04 2.28 2.31 2x5uM1 PRO 15 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2x5uM1 PRO 15 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.00 2x5uM1 PRO 15 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2x5uM1 PRO 15 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2x5uM1 PRO 15 HD3 -0.01 0.14 0.16 -0.04 3.65 3.89 2x5uM1 HIS 16 H 0.23 0.09 0.13 -0.55 8.41 8.33 2x5uM1 HIS 16 HA 0.07 0.08 0.52 -0.75 4.63 4.55 2x5uM1 HIS 16 HB2 0.05 0.07 0.05 -0.04 3.26 3.40 2x5uM1 HIS 16 HB3 0.10 -0.01 0.09 -0.04 3.20 3.34 2x5uM1 HIS 16 HD2 0.00 0.10 -0.22 -0.04 6.97 6.81 2x5uM1 HIS 16 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 2x5uM1 ILE 17 H 0.04 0.15 0.18 -0.55 8.25 8.06 2x5uM1 ILE 17 HA -0.14 0.11 0.68 -0.75 4.18 4.08 2x5uM1 ILE 17 HB -0.01 -0.01 0.08 -0.04 1.89 1.90 2x5uM1 ILE 17 HG12 -0.03 0.02 -0.08 -0.04 1.49 1.35 2x5uM1 ILE 17 HG13 -0.00 0.07 0.01 -0.04 1.21 1.25 2x5uM1 ILE 17 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 2x5uM1 ILE 17 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 2x5uM1 THR 18 H -0.11 0.20 0.07 -0.55 8.28 7.89 2x5uM1 THR 18 HA -0.01 0.19 0.91 -0.75 4.39 4.72 2x5uM1 THR 18 HB -0.05 -0.04 0.09 -0.04 4.32 4.28 2x5uM1 THR 18 HG23 0.02 0.02 -0.12 -0.04 1.22 1.09 2x5uM1 VAL 19 H -0.04 0.18 0.03 -0.55 8.24 7.86 2x5uM1 VAL 19 HA -0.05 0.06 0.67 -0.75 4.13 4.06 2x5uM1 VAL 19 HB -0.07 -0.00 0.08 -0.04 2.12 2.09 2x5uM1 VAL 19 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.76 2x5uM1 VAL 19 HG23 -0.05 -0.00 -0.02 -0.04 0.95 0.84 2x5uM1 SER 20 H -0.05 0.13 0.16 -0.55 8.46 8.15 2x5uM1 SER 20 HA -0.07 0.01 0.48 -0.75 4.49 4.17 2x5uM1 SER 20 HB2 -0.03 0.01 0.09 -0.04 3.95 3.97 2x5uM1 SER 20 HB3 -0.04 -0.02 0.15 -0.04 3.93 3.98 2x5uM1 GLY 21 H -0.14 0.07 0.13 -0.55 8.43 7.94 2x5uM1 GLY 21 HA2 -0.22 0.25 0.55 -0.51 4.01 4.07 2x5uM1 GLY 21 HA3 -0.34 -0.00 0.27 -0.51 4.01 3.42 2x5uM1 GLU 22 H -0.26 0.41 0.28 -0.55 8.60 8.48 2x5uM1 GLU 22 HA 0.04 0.11 0.48 -0.75 4.29 4.17 2x5uM1 GLU 22 HB2 0.06 0.19 0.24 -0.04 2.09 2.54 2x5uM1 GLU 22 HB3 0.46 -0.07 0.07 -0.04 1.99 2.40 2x5uM1 GLU 22 HG2 0.13 -0.02 0.17 -0.04 2.34 2.58 2x5uM1 GLU 22 HG3 0.10 0.03 0.08 -0.04 2.34 2.51 2x5uM1 TRP 23 H -0.35 0.20 -0.15 -0.55 7.97 7.13 2x5uM1 TRP 23 HA 0.01 0.10 0.38 -0.75 4.62 4.36 2x5uM1 TRP 23 HB2 0.02 -0.07 0.14 -0.04 3.23 3.28 2x5uM1 TRP 23 HB3 0.00 0.16 -0.08 -0.04 3.23 3.27 2x5uM1 TRP 23 HD1 0.07 -0.06 -0.17 -0.04 7.22 7.02 2x5uM1 TRP 23 HE1 0.05 -0.05 -0.08 -0.04 10.20 10.09 2x5uM1 TRP 23 HE3 -0.02 0.01 -0.22 -0.04 7.59 7.32 2x5uM1 TRP 23 HZ2 -0.03 -0.05 -0.04 -0.04 7.44 7.28 2x5uM1 TRP 23 HZ3 -0.03 0.09 -0.12 -0.04 7.13 7.03 2x5uM1 TRP 23 HH2 -0.04 0.01 0.01 -0.04 7.19 7.13 2x5uM1 GLY 24 H 0.25 0.17 0.13 -0.55 8.43 8.43 2x5uM1 GLY 24 HA2 0.21 -0.00 0.34 -0.51 4.01 4.04 2x5uM1 GLY 24 HA3 0.19 0.13 0.29 -0.51 4.01 4.11 2x5uM1 ASP 25 H 0.03 0.14 -0.22 -0.55 8.40 7.81 2x5uM1 ASP 25 HA -0.00 0.17 0.55 -0.75 4.63 4.60 2x5uM1 ASP 25 HB2 0.02 -0.04 0.04 -0.04 2.71 2.68 2x5uM1 ASP 25 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 2x5uM1 ASN 26 H 0.06 -0.02 -0.14 -0.55 8.53 7.89 2x5uM1 ASN 26 HA 0.03 0.20 0.55 -0.75 4.76 4.78 2x5uM1 ASN 26 HB2 0.05 -0.11 0.05 -0.04 2.88 2.83 2x5uM1 ASN 26 HB3 0.03 0.06 0.03 -0.04 2.79 2.87 2x5uM1 ASN 26 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 2x5uM1 ASN 26 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 2x5uM1 ASP 27 H 0.09 0.17 -0.61 -0.55 8.40 7.51 2x5uM1 ASP 27 HA -0.03 0.16 0.48 -0.75 4.63 4.49 2x5uM1 ASP 27 HB2 0.15 0.20 0.13 -0.04 2.71 3.14 2x5uM1 ASP 27 HB3 -0.33 -0.21 0.18 -0.04 2.70 2.29 2x5uM1 ARG 28 H 0.06 0.23 -0.36 -0.55 8.46 7.84 2x5uM1 ARG 28 HA 0.06 0.11 0.81 -0.75 4.34 4.56 2x5uM1 ARG 28 HB2 0.04 0.08 0.07 -0.04 1.90 2.05 2x5uM1 ARG 28 HB3 0.04 0.06 -0.07 -0.04 1.80 1.78 2x5uM1 ARG 28 HG2 0.11 -0.03 -0.07 -0.04 1.67 1.64 2x5uM1 ARG 28 HG3 0.08 -0.03 0.04 -0.04 1.67 1.72 2x5uM1 ARG 28 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 2x5uM1 ARG 28 HD3 0.03 0.06 -0.06 -0.04 3.22 3.20 2x5uM1 VAL 29 H 0.00 0.61 0.28 -0.55 8.24 8.58 2x5uM1 VAL 29 HA -0.01 0.13 0.88 -0.75 4.13 4.37 2x5uM1 VAL 29 HB -0.05 -0.00 0.01 -0.04 2.12 2.04 2x5uM1 VAL 29 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.71 2x5uM1 VAL 29 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.71 2x5uM1 GLY 30 H -0.01 0.11 0.06 -0.55 8.43 8.04 2x5uM1 GLY 30 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 2x5uM1 GLY 30 HA3 0.00 0.15 0.64 -0.51 4.01 4.30 2x5uM1 LYS 31 H -0.00 0.10 0.13 -0.55 8.42 8.09 2x5uM1 LYS 31 HA -0.06 0.17 0.77 -0.75 4.32 4.44 2x5uM1 LYS 31 HB2 -0.02 -0.08 0.11 -0.04 1.87 1.85 2x5uM1 LYS 31 HB3 0.00 -0.03 0.16 -0.04 1.79 1.88 2x5uM1 LYS 31 HG2 -0.01 0.20 -0.03 -0.04 1.46 1.59 2x5uM1 LYS 31 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 2x5uM1 LYS 31 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.63 2x5uM1 LYS 31 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 2x5uM1 LYS 31 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2x5uM1 LYS 31 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2x5uM1 PRO 32 HA -0.04 0.14 0.44 -0.51 4.44 4.47 2x5uM1 PRO 32 HB2 -0.34 -0.01 -0.06 -0.04 2.28 1.83 2x5uM1 PRO 32 HB3 -0.17 0.22 -0.30 -0.04 2.02 1.72 2x5uM1 PRO 32 HG2 -0.17 -0.05 0.01 -0.04 2.03 1.78 2x5uM1 PRO 32 HG3 -0.26 0.03 0.01 -0.04 2.03 1.77 2x5uM1 PRO 32 HD2 -0.18 0.00 0.23 -0.04 3.68 3.69 2x5uM1 PRO 32 HD3 -0.15 0.25 0.12 -0.04 3.65 3.84 2x5uM1 PHE 33 H -0.43 0.53 0.36 -0.55 8.34 8.26 2x5uM1 PHE 33 HA -0.16 0.13 0.53 -0.75 4.62 4.37 2x5uM1 PHE 33 HB2 0.00 -0.09 0.17 -0.04 3.15 3.19 2x5uM1 PHE 33 HB3 -0.04 0.12 -0.03 -0.04 3.06 3.07 2x5uM1 PHE 33 HD2 -0.02 0.06 -0.12 -0.04 7.28 7.15 2x5uM1 PHE 33 HE2 0.00 -0.03 -0.08 -0.04 7.38 7.23 2x5uM1 PHE 33 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 2x5uM1 TYR 34 H 0.33 0.21 0.15 -0.55 8.29 8.43 2x5uM1 TYR 34 HA -0.08 0.45 0.96 -0.75 4.56 5.14 2x5uM1 TYR 34 HB2 0.06 -0.03 0.01 -0.04 3.06 3.06 2x5uM1 TYR 34 HB3 0.02 -0.00 -0.12 -0.04 2.98 2.83 2x5uM1 TYR 34 HD2 0.02 -0.06 -0.19 -0.04 7.15 6.87 2x5uM1 TYR 34 HE2 0.02 0.00 -0.10 -0.04 6.85 6.72 2x5uM1 SER 35 H 0.06 0.54 0.21 -0.55 8.46 8.72 2x5uM1 SER 35 HA 0.21 0.16 0.97 -0.75 4.49 5.08 2x5uM1 SER 35 HB2 0.20 0.09 0.06 -0.04 3.95 4.26 2x5uM1 SER 35 HB3 0.09 0.11 0.18 -0.04 3.93 4.27 2x5uM1 TYR 36 H 0.18 0.24 0.11 -0.55 8.29 8.27 2x5uM1 TYR 36 HA -0.10 0.11 0.31 -0.75 4.56 4.13 2x5uM1 TYR 36 HB2 -0.17 0.04 0.09 -0.04 3.06 2.98 2x5uM1 TYR 36 HB3 -0.42 -0.04 0.11 -0.04 2.98 2.59 2x5uM1 TYR 36 HD2 -0.99 -0.03 -0.07 -0.04 7.15 6.02 2x5uM1 TYR 36 HE2 -0.58 0.01 -0.03 -0.04 6.85 6.21 2x5uM1 TRP 37 H 0.16 0.03 -0.18 -0.55 7.97 7.44 2x5uM1 TRP 37 HA -0.11 0.17 0.40 -0.75 4.62 4.33 2x5uM1 TRP 37 HB2 0.06 -0.04 0.05 -0.04 3.23 3.25 2x5uM1 TRP 37 HB3 0.02 0.07 -0.01 -0.04 3.23 3.28 2x5uM1 TRP 37 HD1 0.12 -0.03 0.03 -0.04 7.22 7.31 2x5uM1 TRP 37 HE1 0.12 0.02 0.00 -0.04 10.20 10.29 2x5uM1 TRP 37 HE3 0.00 0.02 0.01 -0.04 7.59 7.59 2x5uM1 TRP 37 HZ2 0.10 -0.00 -0.01 -0.04 7.44 7.49 2x5uM1 TRP 37 HZ3 0.05 0.04 -0.02 -0.04 7.13 7.16 2x5uM1 TRP 37 HH2 0.10 0.01 -0.02 -0.04 7.19 7.25 2x5uM1 LEU 38 H 0.19 0.02 -0.18 -0.55 8.37 7.85 2x5uM1 LEU 38 HA 0.09 0.08 0.41 -0.75 4.35 4.18 2x5uM1 LEU 38 HB2 0.10 -0.07 0.07 -0.04 1.64 1.70 2x5uM1 LEU 38 HB3 0.06 0.09 0.06 -0.04 1.64 1.80 2x5uM1 LEU 38 HG 0.02 0.08 -0.22 -0.04 1.64 1.48 2x5uM1 LEU 38 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2x5uM1 LEU 38 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2x5uM1 GLY 39 H -0.00 0.44 -0.32 -0.55 8.43 8.00 2x5uM1 GLY 39 HA2 -0.00 0.09 0.01 -0.51 4.01 3.59 2x5uM1 GLY 39 HA3 -0.04 -0.03 0.20 -0.51 4.01 3.64 2x5uM1 LYS 40 H -0.04 0.24 -0.81 -0.55 8.42 7.24 2x5uM1 LYS 40 HA -0.05 0.17 0.79 -0.75 4.32 4.47 2x5uM1 LYS 40 HB2 0.05 0.25 0.17 -0.04 1.87 2.30 2x5uM1 LYS 40 HB3 0.11 -0.05 0.02 -0.04 1.79 1.83 2x5uM1 LYS 40 HG2 -0.21 0.10 0.05 -0.04 1.46 1.36 2x5uM1 LYS 40 HG3 -0.52 0.11 0.04 -0.04 1.46 1.04 2x5uM1 LYS 40 HD2 0.11 -0.08 0.01 -0.04 1.69 1.70 2x5uM1 LYS 40 HD3 0.10 -0.00 0.01 -0.04 1.68 1.75 2x5uM1 LYS 40 HE2 -0.68 -0.06 -0.03 -0.04 2.99 2.18 2x5uM1 LYS 40 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.89 2x5uM1 ILE 41 H 0.05 0.29 -0.02 -0.55 8.25 8.01 2x5uM1 ILE 41 HA 0.06 0.19 0.93 -0.75 4.18 4.61 2x5uM1 ILE 41 HB 0.05 -0.02 0.22 -0.04 1.89 2.10 2x5uM1 ILE 41 HG12 0.06 -0.04 0.01 -0.04 1.49 1.48 2x5uM1 ILE 41 HG13 0.07 0.04 0.10 -0.04 1.21 1.38 2x5uM1 ILE 41 HG23 0.08 0.03 -0.03 -0.04 0.93 0.97 2x5uM1 ILE 41 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 2x5uM1 GLY 42 H 0.02 0.25 -0.06 -0.55 8.43 8.09 2x5uM1 GLY 42 HA2 0.02 0.04 0.36 -0.51 4.01 3.93 2x5uM1 GLY 42 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 2x5uM1 ASP 43 H 0.01 0.13 0.12 -0.55 8.40 8.12 2x5uM1 ASP 43 HA 0.02 0.13 0.82 -0.75 4.63 4.84 2x5uM1 ASP 43 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 2x5uM1 ASP 43 HB3 0.00 0.07 0.10 -0.04 2.70 2.83 2x5uM1 ALA 44 H 0.05 0.16 0.16 -0.55 8.40 8.22 2x5uM1 ALA 44 HA 0.03 0.07 0.30 -0.75 4.34 3.98 2x5uM1 ALA 44 HB3 0.12 -0.01 0.05 -0.04 1.41 1.54 2x5uM1 GLN 45 H 0.06 -0.01 -0.12 -0.55 8.47 7.86 2x5uM1 GLN 45 HA -0.49 0.21 0.55 -0.75 4.36 3.88 2x5uM1 GLN 45 HB2 0.10 -0.09 0.09 -0.04 2.15 2.21 2x5uM1 GLN 45 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.97 2x5uM1 GLN 45 HG2 -0.23 0.26 -0.17 -0.04 2.40 2.22 2x5uM1 GLN 45 HG3 -0.47 -0.03 -0.01 -0.04 2.39 1.84 2x5uM1 GLN 45 HE21 0.05 -0.05 0.05 -0.04 6.97 6.97 2x5uM1 GLN 45 HE22 -0.05 0.34 0.05 -0.04 7.69 7.99 2x5uM1 ILE 46 H -0.64 0.69 0.45 -0.55 8.25 8.21 2x5uM1 ILE 46 HA -0.25 0.13 0.90 -0.75 4.18 4.20 2x5uM1 ILE 46 HB -1.64 -0.07 0.10 -0.04 1.89 0.24 2x5uM1 ILE 46 HG12 -0.22 0.08 -0.10 -0.04 1.49 1.21 2x5uM1 ILE 46 HG13 -0.42 0.13 -0.09 -0.04 1.21 0.78 2x5uM1 ILE 46 HG23 -0.17 -0.01 -0.05 -0.04 0.93 0.66 2x5uM1 ILE 46 HD13 -0.15 -0.03 -0.04 -0.04 0.88 0.62 2x5uM1 GLY 47 H -0.12 0.09 0.03 -0.55 8.43 7.89 2x5uM1 GLY 47 HA2 -0.03 -0.02 0.20 -0.51 4.01 3.65 2x5uM1 GLY 47 HA3 -0.05 0.08 0.46 -0.51 4.01 4.00 2x5uM1 PRO 48 HA -0.01 -0.02 0.36 -0.51 4.44 4.26 2x5uM1 PRO 48 HB2 0.00 0.10 -0.08 -0.04 2.28 2.26 2x5uM1 PRO 48 HB3 -0.02 0.23 -0.08 -0.04 2.02 2.10 2x5uM1 PRO 48 HG2 0.01 -0.04 -0.03 -0.04 2.03 1.93 2x5uM1 PRO 48 HG3 -0.03 0.06 0.00 -0.04 2.03 2.02 2x5uM1 PRO 48 HD2 -0.01 0.04 0.23 -0.04 3.68 3.91 2x5uM1 PRO 48 HD3 -0.06 0.11 0.22 -0.04 3.65 3.89 2x5uM1 ILE 49 H 0.02 0.25 0.22 -0.55 8.25 8.18 2x5uM1 ILE 49 HA 0.05 0.15 0.79 -0.75 4.18 4.42 2x5uM1 ILE 49 HB 0.06 -0.04 0.07 -0.04 1.89 1.93 2x5uM1 ILE 49 HG12 0.10 0.21 0.08 -0.04 1.49 1.84 2x5uM1 ILE 49 HG13 0.11 -0.04 0.16 -0.04 1.21 1.40 2x5uM1 ILE 49 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 2x5uM1 ILE 49 HD13 0.18 -0.01 0.02 -0.04 0.88 1.03 2x5uM1 TYR 50 H 0.14 0.15 0.19 -0.55 8.29 8.22 2x5uM1 TYR 50 HA -0.04 0.17 0.87 -0.75 4.56 4.81 2x5uM1 TYR 50 HB2 -0.08 0.05 -0.00 -0.04 3.06 2.99 2x5uM1 TYR 50 HB3 -0.08 -0.02 0.12 -0.04 2.98 2.96 2x5uM1 TYR 50 HD2 -0.10 0.04 -0.16 -0.04 7.15 6.90 2x5uM1 TYR 50 HE2 -0.05 -0.05 -0.04 -0.04 6.85 6.67 2x5uM1 LEU 51 H -0.43 0.62 0.20 -0.55 8.37 8.21 2x5uM1 LEU 51 HA -0.21 0.14 0.78 -0.75 4.35 4.31 2x5uM1 LEU 51 HB2 -0.24 0.19 0.27 -0.04 1.64 1.82 2x5uM1 LEU 51 HB3 -0.20 -0.11 0.17 -0.04 1.64 1.45 2x5uM1 LEU 51 HG -0.12 0.04 -0.05 -0.04 1.64 1.46 2x5uM1 LEU 51 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.79 2x5uM1 LEU 51 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.69 2x5uM1 GLY 52 H -0.37 0.12 0.12 -0.55 8.43 7.75 2x5uM1 GLY 52 HA2 -0.12 0.02 0.41 -0.51 4.01 3.81 2x5uM1 GLY 52 HA3 -0.24 0.13 0.45 -0.51 4.01 3.84 2x5uM1 ALA 53 H 0.06 0.18 0.16 -0.55 8.40 8.25 2x5uM1 ALA 53 HA 0.01 0.10 0.39 -0.75 4.34 4.09 2x5uM1 ALA 53 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 2x5uM1 SER 54 H 0.10 0.08 -0.11 -0.55 8.46 7.98 2x5uM1 SER 54 HA 0.12 0.10 0.50 -0.75 4.49 4.46 2x5uM1 SER 54 HB2 0.10 0.23 0.01 -0.04 3.95 4.25 2x5uM1 SER 54 HB3 0.11 0.00 0.01 -0.04 3.93 4.02 2x5uM1 GLY 55 H 0.04 0.16 -0.36 -0.55 8.43 7.72 2x5uM1 GLY 55 HA2 0.18 0.06 0.55 -0.51 4.01 4.29 2x5uM1 GLY 55 HA3 0.08 0.31 0.30 -0.51 4.01 4.19 2x5uM1 ILE 56 H 0.04 0.48 -0.05 -0.55 8.25 8.17 2x5uM1 ILE 56 HA 0.09 0.06 0.41 -0.75 4.18 3.99 2x5uM1 ILE 56 HB -0.00 0.04 0.10 -0.04 1.89 1.98 2x5uM1 ILE 56 HG12 -0.06 0.01 -0.00 -0.04 1.49 1.40 2x5uM1 ILE 56 HG13 -0.05 0.03 -0.01 -0.04 1.21 1.13 2x5uM1 ILE 56 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.72 2x5uM1 ILE 56 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.70 2x5uM1 ALA 57 H 0.05 0.47 -0.22 -0.55 8.40 8.15 2x5uM1 ALA 57 HA -0.28 0.00 0.37 -0.75 4.34 3.68 2x5uM1 ALA 57 HB3 0.11 0.04 0.10 -0.04 1.41 1.62 2x5uM1 ALA 58 H 0.21 0.37 -0.34 -0.55 8.40 8.09 2x5uM1 ALA 58 HA 0.24 -0.01 0.55 -0.75 4.34 4.37 2x5uM1 ALA 58 HB3 0.39 0.04 0.14 -0.04 1.41 1.93 2x5uM1 PHE 59 H 0.31 0.41 -0.23 -0.55 8.34 8.28 2x5uM1 PHE 59 HA 0.03 0.05 0.61 -0.75 4.62 4.56 2x5uM1 PHE 59 HB2 0.03 0.10 0.18 -0.04 3.15 3.41 2x5uM1 PHE 59 HB3 -0.00 -0.04 -0.00 -0.04 3.06 2.98 2x5uM1 PHE 59 HD2 0.10 0.10 0.01 -0.04 7.28 7.44 2x5uM1 PHE 59 HE2 0.15 -0.00 -0.01 -0.04 7.38 7.47 2x5uM1 PHE 59 HZ 0.05 -0.00 -0.02 -0.04 7.32 7.31 2x5uM1 ALA 60 H -0.04 0.46 -0.14 -0.55 8.40 8.14 2x5uM1 ALA 60 HA -0.03 0.08 0.58 -0.75 4.34 4.21 2x5uM1 ALA 60 HB3 -0.32 0.01 0.09 -0.04 1.41 1.15 2x5uM1 PHE 61 H -0.26 0.60 0.10 -0.55 8.34 8.23 2x5uM1 PHE 61 HA 0.12 0.03 0.48 -0.75 4.62 4.50 2x5uM1 PHE 61 HB2 0.13 0.04 0.04 -0.04 3.15 3.31 2x5uM1 PHE 61 HB3 0.26 0.03 0.15 -0.04 3.06 3.46 2x5uM1 PHE 61 HD2 0.23 0.02 -0.17 -0.04 7.28 7.32 2x5uM1 PHE 61 HE2 0.12 -0.01 -0.03 -0.04 7.38 7.42 2x5uM1 PHE 61 HZ 0.08 -0.01 -0.01 -0.04 7.32 7.34 2x5uM1 GLY 62 H 0.10 0.34 -0.28 -0.55 8.43 8.05 2x5uM1 GLY 62 HA2 0.02 0.03 0.48 -0.51 4.01 4.03 2x5uM1 GLY 62 HA3 -0.04 0.18 0.33 -0.51 4.01 3.96 2x5uM1 SER 63 H 0.01 0.38 -0.32 -0.55 8.46 7.98 2x5uM1 SER 63 HA -0.02 0.03 0.54 -0.75 4.49 4.29 2x5uM1 SER 63 HB2 0.00 0.15 0.19 -0.04 3.95 4.25 2x5uM1 SER 63 HB3 -0.00 -0.08 0.02 -0.04 3.93 3.83 2x5uM1 THR 64 H -0.05 0.41 -0.21 -0.55 8.28 7.89 2x5uM1 THR 64 HA -0.16 0.02 0.37 -0.75 4.39 3.87 2x5uM1 THR 64 HB -0.46 0.06 0.13 -0.04 4.32 4.00 2x5uM1 THR 64 HG23 -0.68 -0.01 -0.04 -0.04 1.22 0.44 2x5uM1 ALA 65 H -0.06 0.53 -0.14 -0.55 8.40 8.18 2x5uM1 ALA 65 HA -0.09 0.01 0.56 -0.75 4.34 4.07 2x5uM1 ALA 65 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 2x5uM1 ILE 66 H -0.09 0.51 -0.18 -0.55 8.25 7.94 2x5uM1 ILE 66 HA -0.12 -0.02 0.33 -0.75 4.18 3.62 2x5uM1 ILE 66 HB -0.05 0.10 0.22 -0.04 1.89 2.12 2x5uM1 ILE 66 HG12 -0.07 -0.06 0.04 -0.04 1.49 1.36 2x5uM1 ILE 66 HG13 -0.10 0.01 0.09 -0.04 1.21 1.18 2x5uM1 ILE 66 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.77 2x5uM1 ILE 66 HD13 -0.07 -0.00 -0.03 -0.04 0.88 0.74 2x5uM1 LEU 67 H -0.07 0.74 -0.13 -0.55 8.37 8.36 2x5uM1 LEU 67 HA -0.01 -0.03 0.38 -0.75 4.35 3.95 2x5uM1 LEU 67 HB2 -0.04 0.04 0.10 -0.04 1.64 1.70 2x5uM1 LEU 67 HB3 -0.08 0.09 0.11 -0.04 1.64 1.72 2x5uM1 LEU 67 HG -0.05 -0.01 -0.11 -0.04 1.64 1.43 2x5uM1 LEU 67 HD13 0.04 -0.02 0.04 -0.04 0.93 0.95 2x5uM1 LEU 67 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 2x5uM1 ILE 68 H -0.10 0.50 -0.25 -0.55 8.25 7.85 2x5uM1 ILE 68 HA -0.18 -0.01 0.54 -0.75 4.18 3.77 2x5uM1 ILE 68 HB -0.06 0.20 0.26 -0.04 1.89 2.25 2x5uM1 ILE 68 HG12 -0.07 -0.09 0.03 -0.04 1.49 1.32 2x5uM1 ILE 68 HG13 -0.12 0.12 0.10 -0.04 1.21 1.26 2x5uM1 ILE 68 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 2x5uM1 ILE 68 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 2x5uM1 ILE 69 H -0.11 0.58 0.01 -0.55 8.25 8.19 2x5uM1 ILE 69 HA -0.01 0.01 0.40 -0.75 4.18 3.82 2x5uM1 ILE 69 HB -0.11 0.09 0.13 -0.04 1.89 1.95 2x5uM1 ILE 69 HG12 -0.56 -0.03 0.01 -0.04 1.49 0.88 2x5uM1 ILE 69 HG13 -0.32 0.14 0.08 -0.04 1.21 1.06 2x5uM1 ILE 69 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2x5uM1 ILE 69 HD13 -0.59 -0.02 -0.12 -0.04 0.88 0.10 2x5uM1 LEU 70 H 0.01 0.72 -0.04 -0.55 8.37 8.51 2x5uM1 LEU 70 HA 0.14 0.02 0.37 -0.75 4.35 4.12 2x5uM1 LEU 70 HB2 0.04 0.10 0.10 -0.04 1.64 1.85 2x5uM1 LEU 70 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.57 2x5uM1 LEU 70 HG 0.08 0.09 0.03 -0.04 1.64 1.80 2x5uM1 LEU 70 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 2x5uM1 LEU 70 HD23 0.36 -0.01 -0.03 -0.04 0.89 1.17 2x5uM1 PHE 71 H 0.10 0.44 -0.33 -0.55 8.34 8.01 2x5uM1 PHE 71 HA -0.07 -0.01 0.43 -0.75 4.62 4.22 2x5uM1 PHE 71 HB2 -0.14 0.26 0.21 -0.04 3.15 3.44 2x5uM1 PHE 71 HB3 -0.24 0.06 0.14 -0.04 3.06 2.98 2x5uM1 PHE 71 HD2 -0.11 0.02 -0.11 -0.04 7.28 7.04 2x5uM1 PHE 71 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 2x5uM1 PHE 71 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 2x5uM1 ASN 72 H 0.04 0.55 -0.08 -0.55 8.53 8.50 2x5uM1 ASN 72 HA 0.02 0.01 0.56 -0.75 4.76 4.60 2x5uM1 ASN 72 HB2 0.06 0.14 0.14 -0.04 2.88 3.17 2x5uM1 ASN 72 HB3 0.10 0.01 0.07 -0.04 2.79 2.92 2x5uM1 ASN 72 HD21 -0.59 -0.12 0.02 -0.04 7.03 6.31 2x5uM1 ASN 72 HD22 -0.11 0.57 0.13 -0.04 7.74 8.28 2x5uM1 MET 73 H 0.02 0.38 -0.34 -0.55 8.47 7.99 2x5uM1 MET 73 HA 0.04 0.09 0.60 -0.75 4.52 4.49 2x5uM1 MET 73 HB2 0.14 0.08 0.16 -0.04 2.15 2.49 2x5uM1 MET 73 HB3 0.19 -0.04 -0.06 -0.04 2.03 2.07 2x5uM1 MET 73 HG2 -0.04 -0.10 -0.17 -0.04 2.63 2.29 2x5uM1 MET 73 HG3 0.01 0.10 -0.17 -0.04 2.56 2.46 2x5uM1 MET 73 HE3 -0.19 0.05 -0.22 -0.04 2.10 1.70 2x5uM1 ALA 74 H -0.08 0.77 0.05 -0.55 8.40 8.59 2x5uM1 ALA 74 HA -0.11 -0.02 0.37 -0.75 4.34 3.83 2x5uM1 ALA 74 HB3 -0.48 0.02 0.08 -0.04 1.41 0.99 2x5uM1 ALA 75 H -0.49 0.53 -0.32 -0.55 8.40 7.58 2x5uM1 ALA 75 HA -1.17 -0.04 0.42 -0.75 4.34 2.80 2x5uM1 ALA 75 HB3 -0.08 0.06 0.12 -0.04 1.41 1.47 2x5uM1 GLU 76 H -0.09 0.38 -0.32 -0.55 8.60 8.03 2x5uM1 GLU 76 HA 0.04 -0.01 0.34 -0.75 4.29 3.90 2x5uM1 GLU 76 HB2 0.06 0.16 0.30 -0.04 2.09 2.58 2x5uM1 GLU 76 HB3 0.06 0.05 0.13 -0.04 1.99 2.18 2x5uM1 GLU 76 HG2 0.10 -0.04 0.09 -0.04 2.34 2.45 2x5uM1 GLU 76 HG3 0.12 -0.03 0.14 -0.04 2.34 2.53 2x5uM1 VAL 77 H -0.06 0.31 -0.44 -0.55 8.24 7.50 2x5uM1 VAL 77 HA 0.06 0.21 0.90 -0.75 4.13 4.54 2x5uM1 VAL 77 HB 0.08 -0.11 0.12 -0.04 2.12 2.17 2x5uM1 VAL 77 HG13 0.08 0.06 -0.07 -0.04 0.97 1.00 2x5uM1 VAL 77 HG23 0.10 -0.00 -0.11 -0.04 0.95 0.90 2x5uM1 HIS 78 H 0.05 0.49 -0.30 -0.55 8.41 8.11 2x5uM1 HIS 78 HA 0.09 0.09 0.34 -0.75 4.63 4.40 2x5uM1 HIS 78 HB2 0.06 0.02 0.02 -0.04 3.26 3.32 2x5uM1 HIS 78 HB3 0.06 0.01 -0.02 -0.04 3.20 3.22 2x5uM1 HIS 78 HD2 0.14 0.03 0.05 -0.04 6.97 7.14 2x5uM1 HIS 78 HE1 0.05 -0.03 0.02 -0.04 7.75 7.74 2x5uM1 PHE 79 H -0.34 0.52 -0.35 -0.55 8.34 7.62 2x5uM1 PHE 79 HA -0.12 0.00 0.15 -0.75 4.62 3.90 2x5uM1 PHE 79 HB2 -0.28 0.13 -0.25 -0.04 3.15 2.72 2x5uM1 PHE 79 HB3 -0.18 -0.07 0.12 -0.04 3.06 2.89 2x5uM1 PHE 79 HD2 -0.29 -0.02 -0.17 -0.04 7.28 6.75 2x5uM1 PHE 79 HE2 -0.52 -0.00 -0.03 -0.04 7.38 6.78 2x5uM1 PHE 79 HZ -0.28 -0.01 -0.03 -0.04 7.32 6.96 2x5uM1 ASP 80 H 0.05 0.43 -0.24 -0.55 8.40 8.09 2x5uM1 ASP 80 HA 0.06 0.17 0.78 -0.75 4.63 4.88 2x5uM1 ASP 80 HB2 0.10 0.22 0.04 -0.04 2.71 3.02 2x5uM1 ASP 80 HB3 0.09 -0.06 0.17 -0.04 2.70 2.87 2x5uM1 PRO 81 HA 0.12 0.09 0.31 -0.51 4.44 4.44 2x5uM1 PRO 81 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 2x5uM1 PRO 81 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2x5uM1 PRO 81 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 2x5uM1 PRO 81 HG3 -0.00 0.10 0.08 -0.04 2.03 2.18 2x5uM1 PRO 81 HD2 0.04 0.02 0.25 -0.04 3.68 3.94 2x5uM1 PRO 81 HD3 0.03 0.50 0.43 -0.04 3.65 4.58 2x5uM1 LEU 82 H 0.07 0.18 -0.10 -0.55 8.37 7.98 2x5uM1 LEU 82 HA 0.09 0.11 0.58 -0.75 4.35 4.38 2x5uM1 LEU 82 HB2 0.03 0.03 0.10 -0.04 1.64 1.76 2x5uM1 LEU 82 HB3 0.05 0.02 0.05 -0.04 1.64 1.72 2x5uM1 LEU 82 HG 0.05 -0.01 -0.06 -0.04 1.64 1.58 2x5uM1 LEU 82 HD13 -0.02 0.01 0.06 -0.04 0.93 0.93 2x5uM1 LEU 82 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2x5uM1 GLN 83 H 0.11 0.13 -0.25 -0.55 8.47 7.91 2x5uM1 GLN 83 HA 0.09 0.06 0.61 -0.75 4.36 4.37 2x5uM1 GLN 83 HB2 0.09 0.13 0.12 -0.04 2.15 2.44 2x5uM1 GLN 83 HB3 0.07 0.02 0.15 -0.04 2.02 2.23 2x5uM1 GLN 83 HG2 0.06 -0.10 -0.01 -0.04 2.40 2.31 2x5uM1 GLN 83 HG3 0.05 0.07 0.03 -0.04 2.39 2.50 2x5uM1 GLN 83 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2x5uM1 GLN 83 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.57 2x5uM1 PHE 84 H 0.28 0.15 -0.58 -0.55 8.34 7.63 2x5uM1 PHE 84 HA 0.12 0.13 0.67 -0.75 4.62 4.79 2x5uM1 PHE 84 HB2 0.05 0.02 -0.05 -0.04 3.15 3.13 2x5uM1 PHE 84 HB3 0.10 0.13 0.15 -0.04 3.06 3.39 2x5uM1 PHE 84 HD2 0.09 0.03 -0.12 -0.04 7.28 7.24 2x5uM1 PHE 84 HE2 0.08 -0.01 -0.06 -0.04 7.38 7.35 2x5uM1 PHE 84 HZ 0.18 -0.01 -0.05 -0.04 7.32 7.40 2x5uM1 PHE 85 H 0.38 0.42 0.04 -0.55 8.34 8.63 2x5uM1 PHE 85 HA -0.12 0.04 0.46 -0.75 4.62 4.24 2x5uM1 PHE 85 HB2 0.09 0.04 0.19 -0.04 3.15 3.43 2x5uM1 PHE 85 HB3 0.04 0.07 0.16 -0.04 3.06 3.29 2x5uM1 PHE 85 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 2x5uM1 PHE 85 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.30 2x5uM1 PHE 85 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 2x5uM1 ARG 86 H 0.18 0.30 -0.25 -0.55 8.46 8.14 2x5uM1 ARG 86 HA 0.09 0.06 0.36 -0.75 4.34 4.09 2x5uM1 ARG 86 HB2 0.10 0.04 0.11 -0.04 1.90 2.11 2x5uM1 ARG 86 HB3 0.06 -0.03 0.14 -0.04 1.80 1.94 2x5uM1 ARG 86 HG2 -0.06 0.01 -0.27 -0.04 1.67 1.30 2x5uM1 ARG 86 HG3 -0.00 -0.02 0.00 -0.04 1.67 1.60 2x5uM1 ARG 86 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2x5uM1 ARG 86 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.13 2x5uM1 GLN 87 H 0.07 0.33 -0.26 -0.55 8.47 8.06 2x5uM1 GLN 87 HA 0.05 0.11 0.47 -0.75 4.36 4.24 2x5uM1 GLN 87 HB2 0.09 0.18 0.08 -0.04 2.15 2.46 2x5uM1 GLN 87 HB3 0.07 -0.06 0.13 -0.04 2.02 2.12 2x5uM1 GLN 87 HG2 -0.11 -0.04 -0.05 -0.04 2.40 2.16 2x5uM1 GLN 87 HG3 0.01 -0.00 0.09 -0.04 2.39 2.45 2x5uM1 GLN 87 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 2x5uM1 GLN 87 HE22 -0.03 -0.05 0.02 -0.04 7.69 7.59 2x5uM1 PHE 88 H 0.15 0.30 -0.54 -0.55 8.34 7.70 2x5uM1 PHE 88 HA -0.12 0.02 0.25 -0.75 4.62 4.01 2x5uM1 PHE 88 HB2 -0.52 0.34 0.13 -0.04 3.15 3.07 2x5uM1 PHE 88 HB3 -0.11 -0.01 0.06 -0.04 3.06 2.95 2x5uM1 PHE 88 HD2 -0.45 0.01 -0.11 -0.04 7.28 6.69 2x5uM1 PHE 88 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 2x5uM1 PHE 88 HZ -0.07 -0.02 -0.05 -0.04 7.32 7.14 2x5uM1 PHE 89 H 0.59 0.19 -0.16 -0.55 8.34 8.41 2x5uM1 PHE 89 HA -0.43 -0.00 0.51 -0.75 4.62 3.94 2x5uM1 PHE 89 HB2 0.15 0.06 0.09 -0.04 3.15 3.41 2x5uM1 PHE 89 HB3 -1.48 -0.01 0.00 -0.04 3.06 1.53 2x5uM1 PHE 89 HD2 -0.57 -0.03 -0.01 -0.04 7.28 6.63 2x5uM1 PHE 89 HE2 -0.22 0.01 -0.00 -0.04 7.38 7.13 2x5uM1 PHE 89 HZ -0.15 0.00 0.00 -0.04 7.32 7.13 2x5uM1 TRP 90 H 0.87 0.39 -0.19 -0.55 7.97 8.49 2x5uM1 TRP 90 HA 0.46 0.00 0.58 -0.75 4.62 4.91 2x5uM1 TRP 90 HB2 0.17 0.16 0.14 -0.04 3.23 3.66 2x5uM1 TRP 90 HB3 0.18 -0.02 0.04 -0.04 3.23 3.39 2x5uM1 TRP 90 HD1 0.09 0.01 0.01 -0.04 7.22 7.29 2x5uM1 TRP 90 HE1 -0.09 -0.01 -0.01 -0.04 10.20 10.05 2x5uM1 TRP 90 HE3 0.31 -0.02 -0.03 -0.04 7.59 7.81 2x5uM1 TRP 90 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 2x5uM1 TRP 90 HZ3 0.16 0.04 0.03 -0.04 7.13 7.32 2x5uM1 TRP 90 HH2 0.23 -0.00 0.00 -0.04 7.19 7.38 2x5uM1 LEU 91 H 0.13 0.23 -0.14 -0.55 8.37 8.04 2x5uM1 LEU 91 HA 0.13 0.04 0.49 -0.75 4.35 4.25 2x5uM1 LEU 91 HB2 -0.21 0.08 0.08 -0.04 1.64 1.54 2x5uM1 LEU 91 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.64 2x5uM1 LEU 91 HG 0.08 0.09 -0.30 -0.04 1.64 1.48 2x5uM1 LEU 91 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 2x5uM1 LEU 91 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.89 2x5uM1 GLY 92 H 0.03 0.24 0.26 -0.55 8.43 8.41 2x5uM1 GLY 92 HA2 -0.14 0.18 0.69 -0.51 4.01 4.23 2x5uM1 GLY 92 HA3 -0.33 0.00 0.30 -0.51 4.01 3.47 2x5uM1 LEU 93 H -0.03 0.67 0.32 -0.55 8.37 8.78 2x5uM1 LEU 93 HA 0.13 0.13 0.81 -0.75 4.35 4.66 2x5uM1 LEU 93 HB2 0.14 0.05 0.05 -0.04 1.64 1.84 2x5uM1 LEU 93 HB3 0.32 -0.04 0.18 -0.04 1.64 2.06 2x5uM1 LEU 93 HG 0.54 0.01 -0.26 -0.04 1.64 1.89 2x5uM1 LEU 93 HD13 0.31 -0.05 -0.03 -0.04 0.93 1.12 2x5uM1 LEU 93 HD23 0.21 0.01 -0.25 -0.04 0.89 0.81 2x5uM1 TYR 94 H 0.27 0.13 0.07 -0.55 8.29 8.21 2x5uM1 TYR 94 HA -0.10 0.16 0.44 -0.75 4.56 4.31 2x5uM1 TYR 94 HB2 0.03 -0.09 0.03 -0.04 3.06 2.98 2x5uM1 TYR 94 HB3 -0.07 0.28 -0.04 -0.04 2.98 3.10 2x5uM1 TYR 94 HD2 0.03 0.06 -0.05 -0.04 7.15 7.15 2x5uM1 TYR 94 HE2 0.07 0.02 -0.05 -0.04 6.85 6.85 2x5uM1 PRO 95 HA -1.06 0.00 0.56 -0.51 4.44 3.44 2x5uM1 PRO 95 HB2 -0.55 0.11 -0.12 -0.04 2.28 1.68 2x5uM1 PRO 95 HB3 -1.96 -0.01 -0.06 -0.04 2.02 -0.05 2x5uM1 PRO 95 HG2 -0.20 0.06 -0.04 -0.04 2.03 1.80 2x5uM1 PRO 95 HG3 -0.40 0.40 -0.17 -0.04 2.03 1.81 2x5uM1 PRO 95 HD2 -0.07 0.01 0.14 -0.04 3.68 3.72 2x5uM1 PRO 95 HD3 -0.71 0.12 -0.11 -0.04 3.65 2.92 2x5uM1 PRO 96 HA 0.05 -0.09 0.13 -0.51 4.44 4.02 2x5uM1 PRO 96 HB2 0.18 0.21 -0.00 -0.04 2.28 2.63 2x5uM1 PRO 96 HB3 0.28 0.19 0.20 -0.04 2.02 2.65 2x5uM1 PRO 96 HG2 0.15 -0.10 -0.08 -0.04 2.03 1.95 2x5uM1 PRO 96 HG3 0.24 0.03 0.07 -0.04 2.03 2.33 2x5uM1 PRO 96 HD2 -0.32 0.15 0.02 -0.04 3.68 3.49 2x5uM1 PRO 96 HD3 -0.03 0.05 0.19 -0.04 3.65 3.83 2x5uM1 LYS 97 H 0.04 -0.02 0.18 -0.55 8.42 8.06 2x5uM1 LYS 97 HA -0.03 0.24 0.78 -0.75 4.32 4.56 2x5uM1 LYS 97 HB2 -0.00 -0.10 0.11 -0.04 1.87 1.84 2x5uM1 LYS 97 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.76 2x5uM1 LYS 97 HG2 -0.08 0.10 -0.01 -0.04 1.46 1.43 2x5uM1 LYS 97 HG3 -0.03 -0.00 0.01 -0.04 1.46 1.39 2x5uM1 LYS 97 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 2x5uM1 LYS 97 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 2x5uM1 LYS 97 HE2 -0.32 0.04 -0.01 -0.04 2.99 2.65 2x5uM1 LYS 97 HE3 -0.15 -0.00 -0.00 -0.04 2.99 2.79 2x5uM1 ALA 98 H -0.02 -0.04 0.10 -0.55 8.40 7.90 2x5uM1 ALA 98 HA -0.16 0.13 0.66 -0.75 4.34 4.21 2x5uM1 ALA 98 HB3 -0.28 0.01 0.05 -0.04 1.41 1.15 2x5uM1 GLN 99 H -0.25 0.13 0.14 -0.55 8.47 7.95 2x5uM1 GLN 99 HA -0.15 0.09 0.67 -0.75 4.36 4.21 2x5uM1 GLN 99 HB2 -0.09 0.08 0.10 -0.04 2.15 2.20 2x5uM1 GLN 99 HB3 -0.12 -0.01 0.20 -0.04 2.02 2.04 2x5uM1 GLN 99 HG2 -0.05 0.05 0.03 -0.04 2.40 2.39 2x5uM1 GLN 99 HG3 -0.05 -0.12 -0.15 -0.04 2.39 2.03 2x5uM1 GLN 99 HE21 -0.02 0.04 0.00 -0.04 6.97 6.96 2x5uM1 GLN 99 HE22 -0.04 0.00 0.02 -0.04 7.69 7.63 2x5uM1 TYR 100 H 0.04 0.22 0.19 -0.55 8.29 8.19 2x5uM1 TYR 100 HA 0.03 0.18 0.81 -0.75 4.56 4.83 2x5uM1 TYR 100 HB2 0.09 0.14 -0.04 -0.04 3.06 3.21 2x5uM1 TYR 100 HB3 0.05 -0.04 0.06 -0.04 2.98 3.01 2x5uM1 TYR 100 HD2 0.04 0.03 -0.02 -0.04 7.15 7.16 2x5uM1 TYR 100 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 2x5uM1 GLY 101 H 0.03 0.04 0.01 -0.55 8.43 7.97 2x5uM1 GLY 101 HA2 0.00 0.32 0.45 -0.51 4.01 4.28 2x5uM1 GLY 101 HA3 0.03 -0.03 0.62 -0.51 4.01 4.12 2x5uM1 MET 102 H 0.02 0.09 0.20 -0.55 8.47 8.24 2x5uM1 MET 102 HA -0.09 0.15 0.73 -0.75 4.52 4.55 2x5uM1 MET 102 HB2 -0.03 -0.03 0.09 -0.04 2.15 2.14 2x5uM1 MET 102 HB3 -0.01 -0.03 0.04 -0.04 2.03 1.98 2x5uM1 MET 102 HG2 -0.17 -0.01 -0.11 -0.04 2.63 2.30 2x5uM1 MET 102 HG3 -0.17 0.04 0.03 -0.04 2.56 2.42 2x5uM1 MET 102 HE3 -0.43 -0.01 -0.02 -0.04 2.10 1.61 2x5uM1 GLY 103 H 0.13 0.19 0.03 -0.55 8.43 8.23 2x5uM1 GLY 103 HA2 0.11 -0.05 0.38 -0.51 4.01 3.94 2x5uM1 GLY 103 HA3 0.10 0.05 0.28 -0.51 4.01 3.92 2x5uM1 ILE 104 H 0.06 0.02 0.14 -0.55 8.25 7.91 2x5uM1 ILE 104 HA -0.01 0.13 0.40 -0.75 4.18 3.94 2x5uM1 ILE 104 HB -0.04 -0.08 0.15 -0.04 1.89 1.87 2x5uM1 ILE 104 HG12 -0.05 0.07 0.05 -0.04 1.49 1.52 2x5uM1 ILE 104 HG13 0.04 -0.02 0.10 -0.04 1.21 1.29 2x5uM1 ILE 104 HG23 -0.14 0.00 -0.11 -0.04 0.93 0.65 2x5uM1 ILE 104 HD13 -0.06 -0.02 0.02 -0.04 0.88 0.78 2x5uM1 PRO 105 HA -0.47 0.09 0.39 -0.51 4.44 3.94 2x5uM1 PRO 105 HB2 -0.10 0.22 -0.01 -0.04 2.28 2.35 2x5uM1 PRO 105 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 2x5uM1 PRO 105 HG2 -0.09 -0.08 -0.31 -0.04 2.03 1.51 2x5uM1 PRO 105 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2x5uM1 PRO 105 HD2 -0.20 -0.01 0.16 -0.04 3.68 3.58 2x5uM1 PRO 105 HD3 0.01 0.31 0.17 -0.04 3.65 4.09 2x5uM1 PRO 106 HA -0.19 0.09 0.41 -0.51 4.44 4.24 2x5uM1 PRO 106 HB2 -0.67 -0.19 0.02 -0.04 2.28 1.40 2x5uM1 PRO 106 HB3 -0.12 0.05 0.11 -0.04 2.02 2.02 2x5uM1 PRO 106 HG2 -0.30 0.05 0.08 -0.04 2.03 1.82 2x5uM1 PRO 106 HG3 -0.32 0.10 0.09 -0.04 2.03 1.85 2x5uM1 PRO 106 HD2 -0.59 0.22 0.20 -0.04 3.68 3.47 2x5uM1 PRO 106 HD3 -1.17 0.20 0.19 -0.04 3.65 2.83 2x5uM1 LEU 107 H -0.13 0.22 0.17 -0.55 8.37 8.09 2x5uM1 LEU 107 HA -0.30 -0.08 0.43 -0.75 4.35 3.65 2x5uM1 LEU 107 HB2 -0.07 0.02 0.14 -0.04 1.64 1.69 2x5uM1 LEU 107 HB3 -0.26 0.05 0.03 -0.04 1.64 1.42 2x5uM1 LEU 107 HG -0.39 0.05 0.06 -0.04 1.64 1.32 2x5uM1 LEU 107 HD13 -0.28 0.02 0.01 -0.04 0.93 0.64 2x5uM1 LEU 107 HD23 -1.62 -0.03 -0.09 -0.04 0.89 -0.89 2x5uM1 HIS 108 H 0.09 0.07 -0.24 -0.55 8.41 7.78 2x5uM1 HIS 108 HA 0.24 0.15 0.56 -0.75 4.63 4.82 2x5uM1 HIS 108 HB2 0.13 0.07 0.09 -0.04 3.26 3.52 2x5uM1 HIS 108 HB3 0.13 -0.03 0.07 -0.04 3.20 3.32 2x5uM1 HIS 108 HD2 0.04 -0.06 0.01 -0.04 6.97 6.92 2x5uM1 HIS 108 HE1 0.10 0.03 -0.04 -0.04 7.75 7.79 2x5uM1 ASP 109 H -0.40 0.21 -0.47 -0.55 8.40 7.20 2x5uM1 ASP 109 HA 0.03 0.25 0.83 -0.75 4.63 4.99 2x5uM1 ASP 109 HB2 -0.32 -0.02 -0.08 -0.04 2.71 2.25 2x5uM1 ASP 109 HB3 -0.18 0.01 0.20 -0.04 2.70 2.69 2x5uM1 GLY 110 H 0.11 0.15 -0.21 -0.55 8.43 7.94 2x5uM1 GLY 110 HA2 0.16 0.26 0.30 -0.51 4.01 4.21 2x5uM1 GLY 110 HA3 0.05 0.21 0.63 -0.51 4.01 4.39 2x5uM1 GLY 111 H -0.04 0.44 -0.20 -0.55 8.43 8.09 2x5uM1 GLY 111 HA2 -0.15 0.17 0.37 -0.51 4.01 3.88 2x5uM1 GLY 111 HA3 -0.26 -0.02 0.08 -0.51 4.01 3.30 2x5uM1 TRP 112 H 0.10 0.32 0.06 -0.55 7.97 7.91 2x5uM1 TRP 112 HA 0.04 0.04 0.45 -0.75 4.62 4.39 2x5uM1 TRP 112 HB2 0.12 0.07 0.08 -0.04 3.23 3.46 2x5uM1 TRP 112 HB3 0.08 0.03 0.00 -0.04 3.23 3.31 2x5uM1 TRP 112 HD1 0.10 0.26 0.07 -0.04 7.22 7.60 2x5uM1 TRP 112 HE1 0.06 -0.02 -0.04 -0.04 10.20 10.16 2x5uM1 TRP 112 HE3 -0.00 -0.04 0.05 -0.04 7.59 7.56 2x5uM1 TRP 112 HZ2 -0.02 0.00 -0.01 -0.04 7.44 7.36 2x5uM1 TRP 112 HZ3 -0.05 0.00 -0.02 -0.04 7.13 7.03 2x5uM1 TRP 112 HH2 -0.07 0.01 -0.02 -0.04 7.19 7.07 2x5uM1 TRP 113 H 0.44 0.07 -0.55 -0.55 7.97 7.38 2x5uM1 TRP 113 HA 0.28 0.05 0.42 -0.75 4.62 4.62 2x5uM1 TRP 113 HB2 0.15 0.08 -0.23 -0.04 3.23 3.19 2x5uM1 TRP 113 HB3 0.04 0.13 0.04 -0.04 3.23 3.40 2x5uM1 TRP 113 HD1 0.04 0.02 -0.15 -0.04 7.22 7.09 2x5uM1 TRP 113 HE1 -0.64 0.54 -0.03 -0.04 10.20 10.02 2x5uM1 TRP 113 HE3 -0.20 0.07 0.04 -0.04 7.59 7.45 2x5uM1 TRP 113 HZ2 -0.18 -0.04 -0.01 -0.04 7.44 7.17 2x5uM1 TRP 113 HZ3 -0.41 -0.04 0.05 -0.04 7.13 6.69 2x5uM1 TRP 113 HH2 0.34 0.12 0.13 -0.04 7.19 7.74 2x5uM1 LEU 114 H 0.23 0.61 -0.03 -0.55 8.37 8.63 2x5uM1 LEU 114 HA -0.83 0.06 0.41 -0.75 4.35 3.23 2x5uM1 LEU 114 HB2 -0.29 0.09 0.16 -0.04 1.64 1.57 2x5uM1 LEU 114 HB3 -0.23 0.09 0.19 -0.04 1.64 1.64 2x5uM1 LEU 114 HG -0.38 -0.06 -0.11 -0.04 1.64 1.05 2x5uM1 LEU 114 HD13 -0.87 -0.02 0.06 -0.04 0.93 0.06 2x5uM1 LEU 114 HD23 -0.73 0.01 0.02 -0.04 0.89 0.15 2x5uM1 MET 115 H -0.07 0.50 -0.23 -0.55 8.47 8.12 2x5uM1 MET 115 HA -0.12 0.05 0.61 -0.75 4.52 4.31 2x5uM1 MET 115 HB2 -0.12 0.08 0.08 -0.04 2.15 2.15 2x5uM1 MET 115 HB3 0.15 0.03 0.06 -0.04 2.03 2.23 2x5uM1 MET 115 HG2 0.39 -0.06 -0.00 -0.04 2.63 2.92 2x5uM1 MET 115 HG3 0.01 -0.01 0.04 -0.04 2.56 2.57 2x5uM1 MET 115 HE3 -0.17 0.00 -0.03 -0.04 2.10 1.86 2x5uM1 ALA 116 H 0.06 0.59 -0.13 -0.55 8.40 8.38 2x5uM1 ALA 116 HA 0.04 -0.03 0.60 -0.75 4.34 4.19 2x5uM1 ALA 116 HB3 -0.20 0.02 0.15 -0.04 1.41 1.34 2x5uM1 GLY 117 H -0.26 0.51 -0.31 -0.55 8.43 7.82 2x5uM1 GLY 117 HA2 -0.04 0.03 0.50 -0.51 4.01 3.98 2x5uM1 GLY 117 HA3 -0.40 0.15 0.26 -0.51 4.01 3.51 2x5uM1 LEU 118 H -0.22 0.41 -0.18 -0.55 8.37 7.83 2x5uM1 LEU 118 HA -0.23 0.05 0.51 -0.75 4.35 3.93 2x5uM1 LEU 118 HB2 -0.28 0.10 0.16 -0.04 1.64 1.58 2x5uM1 LEU 118 HB3 -0.36 0.13 0.21 -0.04 1.64 1.58 2x5uM1 LEU 118 HG -0.57 -0.08 -0.20 -0.04 1.64 0.75 2x5uM1 LEU 118 HD13 -0.24 -0.01 0.03 -0.04 0.93 0.67 2x5uM1 LEU 118 HD23 -0.45 0.00 -0.00 -0.04 0.89 0.40 2x5uM1 PHE 119 H -0.01 0.47 -0.11 -0.55 8.34 8.14 2x5uM1 PHE 119 HA -0.14 -0.00 0.51 -0.75 4.62 4.24 2x5uM1 PHE 119 HB2 -0.06 0.10 0.14 -0.04 3.15 3.29 2x5uM1 PHE 119 HB3 0.04 0.19 0.16 -0.04 3.06 3.41 2x5uM1 PHE 119 HD2 0.04 0.14 0.07 -0.04 7.28 7.48 2x5uM1 PHE 119 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.35 2x5uM1 PHE 119 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2x5uM1 MET 120 H -0.01 0.37 -0.34 -0.55 8.47 7.94 2x5uM1 MET 120 HA 0.02 0.03 0.57 -0.75 4.52 4.39 2x5uM1 MET 120 HB2 -0.08 0.08 0.15 -0.04 2.15 2.26 2x5uM1 MET 120 HB3 -0.03 0.17 0.14 -0.04 2.03 2.27 2x5uM1 MET 120 HG2 -0.01 -0.05 -0.17 -0.04 2.63 2.36 2x5uM1 MET 120 HG3 -0.02 -0.06 0.06 -0.04 2.56 2.51 2x5uM1 MET 120 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2x5uM1 THR 121 H -0.08 0.46 -0.24 -0.55 8.28 7.87 2x5uM1 THR 121 HA -0.04 0.03 0.47 -0.75 4.39 4.10 2x5uM1 THR 121 HB -0.13 0.11 0.13 -0.04 4.32 4.39 2x5uM1 THR 121 HG23 -0.07 -0.03 -0.00 -0.04 1.22 1.08 2x5uM1 LEU 122 H -0.12 0.53 -0.10 -0.55 8.37 8.13 2x5uM1 LEU 122 HA -0.08 0.03 0.48 -0.75 4.35 4.03 2x5uM1 LEU 122 HB2 -0.31 0.08 0.15 -0.04 1.64 1.53 2x5uM1 LEU 122 HB3 -0.69 -0.06 0.00 -0.04 1.64 0.85 2x5uM1 LEU 122 HG -0.37 0.15 0.06 -0.04 1.64 1.44 2x5uM1 LEU 122 HD13 -0.89 -0.02 -0.04 -0.04 0.93 -0.07 2x5uM1 LEU 122 HD23 -0.34 -0.02 0.00 -0.04 0.89 0.49 2x5uM1 SER 123 H 0.13 0.51 -0.31 -0.55 8.46 8.24 2x5uM1 SER 123 HA 0.32 -0.03 0.56 -0.75 4.49 4.58 2x5uM1 SER 123 HB2 0.19 0.07 0.01 -0.04 3.95 4.17 2x5uM1 SER 123 HB3 0.09 0.13 0.17 -0.04 3.93 4.27 2x5uM1 LEU 124 H 0.09 0.67 -0.10 -0.55 8.37 8.48 2x5uM1 LEU 124 HA 0.24 -0.00 0.47 -0.75 4.35 4.30 2x5uM1 LEU 124 HB2 0.03 0.13 0.23 -0.04 1.64 1.98 2x5uM1 LEU 124 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.55 2x5uM1 LEU 124 HG 0.04 0.07 0.07 -0.04 1.64 1.78 2x5uM1 LEU 124 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2x5uM1 LEU 124 HD23 0.13 -0.02 0.03 -0.04 0.89 0.98 2x5uM1 GLY 125 H 0.09 0.65 -0.18 -0.55 8.43 8.45 2x5uM1 GLY 125 HA2 0.09 -0.01 0.45 -0.51 4.01 4.03 2x5uM1 GLY 125 HA3 0.07 0.09 0.31 -0.51 4.01 3.97 2x5uM1 SER 126 H 0.26 0.45 -0.33 -0.55 8.46 8.29 2x5uM1 SER 126 HA 0.25 -0.01 0.52 -0.75 4.49 4.49 2x5uM1 SER 126 HB2 0.33 0.12 0.20 -0.04 3.95 4.56 2x5uM1 SER 126 HB3 0.26 0.06 0.08 -0.04 3.93 4.30 2x5uM1 TRP 127 H 0.50 0.61 0.04 -0.55 7.97 8.57 2x5uM1 TRP 127 HA 0.16 0.04 0.42 -0.75 4.62 4.49 2x5uM1 TRP 127 HB2 0.15 0.09 0.17 -0.04 3.23 3.60 2x5uM1 TRP 127 HB3 0.38 0.08 0.11 -0.04 3.23 3.76 2x5uM1 TRP 127 HD1 -0.35 0.00 -0.16 -0.04 7.22 6.68 2x5uM1 TRP 127 HE1 -0.25 -0.00 -0.03 -0.04 10.20 9.88 2x5uM1 TRP 127 HE3 0.06 0.02 0.06 -0.04 7.59 7.69 2x5uM1 TRP 127 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 2x5uM1 TRP 127 HZ3 0.21 0.03 0.02 -0.04 7.13 7.35 2x5uM1 TRP 127 HH2 0.11 0.01 0.01 -0.04 7.19 7.28 2x5uM1 TRP 128 H 0.68 0.49 -0.28 -0.55 7.97 8.32 2x5uM1 TRP 128 HA 0.55 -0.01 0.50 -0.75 4.62 4.91 2x5uM1 TRP 128 HB2 0.11 0.10 0.10 -0.04 3.23 3.51 2x5uM1 TRP 128 HB3 0.11 0.17 0.09 -0.04 3.23 3.56 2x5uM1 TRP 128 HD1 0.09 -0.03 -0.04 -0.04 7.22 7.20 2x5uM1 TRP 128 HE1 -0.06 0.44 0.06 -0.04 10.20 10.60 2x5uM1 TRP 128 HE3 -0.03 0.11 -0.28 -0.04 7.59 7.34 2x5uM1 TRP 128 HZ2 -1.20 -0.01 -0.10 -0.04 7.44 6.09 2x5uM1 TRP 128 HZ3 -0.32 0.01 -0.04 -0.04 7.13 6.74 2x5uM1 TRP 128 HH2 -0.79 0.01 -0.04 -0.04 7.19 6.34 2x5uM1 ILE 129 H 0.40 0.44 -0.22 -0.55 8.25 8.32 2x5uM1 ILE 129 HA 0.04 0.00 0.52 -0.75 4.18 3.98 2x5uM1 ILE 129 HB 0.18 0.21 0.20 -0.04 1.89 2.45 2x5uM1 ILE 129 HG12 0.30 -0.07 0.07 -0.04 1.49 1.75 2x5uM1 ILE 129 HG13 0.48 0.11 0.13 -0.04 1.21 1.89 2x5uM1 ILE 129 HG23 0.11 -0.04 0.02 -0.04 0.93 0.99 2x5uM1 ILE 129 HD13 0.17 -0.02 0.01 -0.04 0.88 1.00 2x5uM1 ARG 130 H -0.06 0.37 -0.47 -0.55 8.46 7.75 2x5uM1 ARG 130 HA -0.09 -0.02 0.60 -0.75 4.34 4.08 2x5uM1 ARG 130 HB2 -0.17 -0.10 -0.14 -0.04 1.90 1.45 2x5uM1 ARG 130 HB3 -0.61 0.23 0.15 -0.04 1.80 1.52 2x5uM1 ARG 130 HG2 -0.56 -0.00 -0.29 -0.04 1.67 0.78 2x5uM1 ARG 130 HG3 -0.17 -0.05 -0.03 -0.04 1.67 1.38 2x5uM1 ARG 130 HD2 -0.52 -0.04 -0.02 -0.04 3.22 2.59 2x5uM1 ARG 130 HD3 -2.31 0.03 -0.00 -0.04 3.22 0.90 2x5uM1 VAL 131 H -0.38 0.56 0.08 -0.55 8.24 7.95 2x5uM1 VAL 131 HA -0.34 0.07 0.49 -0.75 4.13 3.60 2x5uM1 VAL 131 HB -0.25 0.06 0.18 -0.04 2.12 2.06 2x5uM1 VAL 131 HG13 -0.18 -0.02 -0.14 -0.04 0.97 0.59 2x5uM1 VAL 131 HG23 -0.43 0.04 0.01 -0.04 0.95 0.53 2x5uM1 TYR 132 H -0.49 0.59 -0.14 -0.55 8.29 7.69 2x5uM1 TYR 132 HA -0.54 -0.00 0.54 -0.75 4.56 3.80 2x5uM1 TYR 132 HB2 -1.90 0.06 0.12 -0.04 3.06 1.30 2x5uM1 TYR 132 HB3 -0.77 0.04 0.15 -0.04 2.98 2.36 2x5uM1 TYR 132 HD2 -0.64 -0.00 -0.16 -0.04 7.15 6.30 2x5uM1 TYR 132 HE2 -0.12 0.00 -0.03 -0.04 6.85 6.66 2x5uM1 SER 133 H -0.06 0.51 -0.10 -0.55 8.46 8.27 2x5uM1 SER 133 HA 0.22 0.01 0.38 -0.75 4.49 4.34 2x5uM1 SER 133 HB2 0.51 -0.08 0.06 -0.04 3.95 4.39 2x5uM1 SER 133 HB3 0.20 0.04 0.19 -0.04 3.93 4.32 2x5uM1 ARG 134 H -0.19 0.50 -0.26 -0.55 8.46 7.95 2x5uM1 ARG 134 HA -0.45 -0.00 0.43 -0.75 4.34 3.56 2x5uM1 ARG 134 HB2 -0.29 0.22 0.12 -0.04 1.90 1.91 2x5uM1 ARG 134 HB3 -0.32 -0.02 0.01 -0.04 1.80 1.43 2x5uM1 ARG 134 HG2 -0.38 -0.07 0.04 -0.04 1.67 1.23 2x5uM1 ARG 134 HG3 -0.33 0.01 0.01 -0.04 1.67 1.32 2x5uM1 ARG 134 HD2 -1.12 -0.01 -0.02 -0.04 3.22 2.03 2x5uM1 ARG 134 HD3 -0.56 0.02 0.03 -0.04 3.22 2.67 2x5uM1 ALA 135 H -0.27 0.31 -0.52 -0.55 8.40 7.37 2x5uM1 ALA 135 HA -0.20 0.07 0.60 -0.75 4.34 4.06 2x5uM1 ALA 135 HB3 -0.27 0.07 0.04 -0.04 1.41 1.22 2x5uM1 ARG 136 H -0.21 0.37 0.01 -0.55 8.46 8.08 2x5uM1 ARG 136 HA -0.08 0.13 0.44 -0.75 4.34 4.08 2x5uM1 ARG 136 HB2 0.20 0.06 0.16 -0.04 1.90 2.28 2x5uM1 ARG 136 HB3 0.17 -0.02 0.03 -0.04 1.80 1.94 2x5uM1 ARG 136 HG2 -0.37 0.02 0.03 -0.04 1.67 1.31 2x5uM1 ARG 136 HG3 0.06 -0.04 -0.00 -0.04 1.67 1.65 2x5uM1 ARG 136 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.17 2x5uM1 ARG 136 HD3 0.09 -0.01 0.01 -0.04 3.22 3.28 2x5uM1 ALA 137 H -0.28 0.54 -0.15 -0.55 8.40 7.96 2x5uM1 ALA 137 HA -0.48 -0.01 0.44 -0.75 4.34 3.54 2x5uM1 ALA 137 HB3 -1.34 0.00 0.11 -0.04 1.41 0.15 2x5uM1 LEU 138 H -0.26 0.30 -0.39 -0.55 8.37 7.48 2x5uM1 LEU 138 HA -0.17 0.15 0.65 -0.75 4.35 4.22 2x5uM1 LEU 138 HB2 -0.18 0.07 0.12 -0.04 1.64 1.61 2x5uM1 LEU 138 HB3 -0.14 -0.04 0.14 -0.04 1.64 1.57 2x5uM1 LEU 138 HG -0.31 -0.08 -0.06 -0.04 1.64 1.14 2x5uM1 LEU 138 HD13 -0.20 0.01 0.02 -0.04 0.93 0.73 2x5uM1 LEU 138 HD23 -0.18 0.01 -0.20 -0.04 0.89 0.48 2x5uM1 GLY 139 H -0.10 0.34 -0.55 -0.55 8.43 7.58 2x5uM1 GLY 139 HA2 -0.04 0.04 0.30 -0.51 4.01 3.80 2x5uM1 GLY 139 HA3 -0.05 -0.00 0.35 -0.51 4.01 3.80 2x5uM1 LEU 140 H -0.10 0.62 -0.04 -0.55 8.37 8.30 2x5uM1 LEU 140 HA -0.05 0.11 0.75 -0.75 4.35 4.41 2x5uM1 LEU 140 HB2 -0.11 0.00 0.07 -0.04 1.64 1.56 2x5uM1 LEU 140 HB3 -0.06 -0.12 0.14 -0.04 1.64 1.56 2x5uM1 LEU 140 HG -0.10 0.14 -0.27 -0.04 1.64 1.37 2x5uM1 LEU 140 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.79 2x5uM1 LEU 140 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2x5uM1 GLY 141 H 0.02 0.08 0.15 -0.55 8.43 8.14 2x5uM1 GLY 141 HA2 -0.02 0.16 0.59 -0.51 4.01 4.24 2x5uM1 GLY 141 HA3 0.16 -0.01 0.35 -0.51 4.01 4.00 2x5uM1 THR 142 H -0.12 0.19 0.11 -0.55 8.28 7.92 2x5uM1 THR 142 HA -0.25 0.24 0.68 -0.75 4.39 4.30 2x5uM1 THR 142 HB -0.56 -0.06 0.19 -0.04 4.32 3.85 2x5uM1 THR 142 HG23 -0.71 0.05 -0.04 -0.04 1.22 0.48 2x5uM1 HIS 143 H 0.09 0.15 -0.41 -0.55 8.41 7.70 2x5uM1 HIS 143 HA 0.36 0.08 0.33 -0.75 4.63 4.64 2x5uM1 HIS 143 HB2 -0.01 0.03 0.02 -0.04 3.26 3.26 2x5uM1 HIS 143 HB3 -0.27 0.06 0.01 -0.04 3.20 2.95 2x5uM1 HIS 143 HD2 -0.74 0.04 -0.00 -0.04 6.97 6.22 2x5uM1 HIS 143 HE1 -0.09 0.04 0.04 -0.04 7.75 7.70 2x5uM1 ILE 144 H 0.17 0.17 -0.21 -0.55 8.25 7.83 2x5uM1 ILE 144 HA 0.33 0.11 0.44 -0.75 4.18 4.31 2x5uM1 ILE 144 HB 0.01 0.05 0.06 -0.04 1.89 1.97 2x5uM1 ILE 144 HG12 0.17 0.01 0.00 -0.04 1.49 1.63 2x5uM1 ILE 144 HG13 0.10 -0.05 0.04 -0.04 1.21 1.25 2x5uM1 ILE 144 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 2x5uM1 ILE 144 HD13 0.03 0.03 0.01 -0.04 0.88 0.90 2x5uM1 ALA 145 H -0.06 0.17 -0.19 -0.55 8.40 7.77 2x5uM1 ALA 145 HA 0.06 0.04 0.33 -0.75 4.34 4.02 2x5uM1 ALA 145 HB3 -0.66 0.05 0.02 -0.04 1.41 0.78 2x5uM1 TRP 146 H 0.27 0.38 -0.22 -0.55 7.97 7.86 2x5uM1 TRP 146 HA 0.43 0.07 0.55 -0.75 4.62 4.92 2x5uM1 TRP 146 HB2 0.51 0.07 0.06 -0.04 3.23 3.83 2x5uM1 TRP 146 HB3 0.33 0.01 0.04 -0.04 3.23 3.57 2x5uM1 TRP 146 HD1 0.10 -0.08 -0.22 -0.04 7.22 6.99 2x5uM1 TRP 146 HE1 0.17 -0.04 -0.03 -0.04 10.20 10.25 2x5uM1 TRP 146 HE3 0.26 -0.02 0.02 -0.04 7.59 7.81 2x5uM1 TRP 146 HZ2 0.33 0.00 -0.02 -0.04 7.44 7.71 2x5uM1 TRP 146 HZ3 0.04 0.02 -0.03 -0.04 7.13 7.13 2x5uM1 TRP 146 HH2 0.17 0.02 -0.02 -0.04 7.19 7.31 2x5uM1 ASN 147 H 0.49 0.38 -0.15 -0.55 8.53 8.70 2x5uM1 ASN 147 HA -0.03 0.07 0.68 -0.75 4.76 4.73 2x5uM1 ASN 147 HB2 -0.07 0.05 0.18 -0.04 2.88 3.00 2x5uM1 ASN 147 HB3 0.18 0.10 0.15 -0.04 2.79 3.18 2x5uM1 ASN 147 HD21 -0.39 -0.10 0.06 -0.04 7.03 6.56 2x5uM1 ASN 147 HD22 -1.18 0.05 0.13 -0.04 7.74 6.70 2x5uM1 PHE 148 H 0.44 0.52 -0.04 -0.55 8.34 8.71 2x5uM1 PHE 148 HA 0.19 0.05 0.53 -0.75 4.62 4.63 2x5uM1 PHE 148 HB2 0.21 0.04 0.09 -0.04 3.15 3.45 2x5uM1 PHE 148 HB3 0.35 0.09 0.17 -0.04 3.06 3.63 2x5uM1 PHE 148 HD2 0.29 -0.01 0.05 -0.04 7.28 7.57 2x5uM1 PHE 148 HE2 0.36 -0.03 -0.10 -0.04 7.38 7.58 2x5uM1 PHE 148 HZ 0.30 0.02 -0.01 -0.04 7.32 7.59 2x5uM1 ALA 149 H 0.49 0.52 -0.14 -0.55 8.40 8.73 2x5uM1 ALA 149 HA -0.16 0.01 0.41 -0.75 4.34 3.85 2x5uM1 ALA 149 HB3 0.15 0.03 0.11 -0.04 1.41 1.66 2x5uM1 ALA 150 H 0.18 0.35 -0.34 -0.55 8.40 8.04 2x5uM1 ALA 150 HA 0.11 0.04 0.50 -0.75 4.34 4.23 2x5uM1 ALA 150 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 2x5uM1 ALA 151 H 0.11 0.36 -0.21 -0.55 8.40 8.12 2x5uM1 ALA 151 HA 0.14 0.03 0.50 -0.75 4.34 4.25 2x5uM1 ALA 151 HB3 0.16 0.04 0.12 -0.04 1.41 1.69 2x5uM1 ILE 152 H -0.08 0.57 -0.02 -0.55 8.25 8.16 2x5uM1 ILE 152 HA -0.07 0.02 0.51 -0.75 4.18 3.89 2x5uM1 ILE 152 HB -0.19 0.09 0.16 -0.04 1.89 1.91 2x5uM1 ILE 152 HG12 -0.30 -0.04 0.03 -0.04 1.49 1.14 2x5uM1 ILE 152 HG13 -0.73 0.14 0.06 -0.04 1.21 0.64 2x5uM1 ILE 152 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.64 2x5uM1 ILE 152 HD13 -0.55 -0.02 -0.07 -0.04 0.88 0.19 2x5uM1 PHE 153 H 0.14 0.59 -0.22 -0.55 8.34 8.30 2x5uM1 PHE 153 HA -0.05 -0.04 0.33 -0.75 4.62 4.11 2x5uM1 PHE 153 HB2 -0.03 0.07 0.15 -0.04 3.15 3.30 2x5uM1 PHE 153 HB3 0.02 0.16 0.17 -0.04 3.06 3.37 2x5uM1 PHE 153 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.22 2x5uM1 PHE 153 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 2x5uM1 PHE 153 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 2x5uM1 PHE 154 H 0.22 0.43 -0.20 -0.55 8.34 8.24 2x5uM1 PHE 154 HA -0.16 0.01 0.51 -0.75 4.62 4.22 2x5uM1 PHE 154 HB2 0.01 0.07 0.17 -0.04 3.15 3.36 2x5uM1 PHE 154 HB3 0.00 0.11 0.18 -0.04 3.06 3.32 2x5uM1 PHE 154 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.15 2x5uM1 PHE 154 HE2 0.06 0.04 -0.08 -0.04 7.38 7.35 2x5uM1 PHE 154 HZ 0.11 0.02 -0.03 -0.04 7.32 7.37 2x5uM1 VAL 155 H -0.01 0.47 -0.09 -0.55 8.24 8.07 2x5uM1 VAL 155 HA -0.35 0.02 0.46 -0.75 4.13 3.52 2x5uM1 VAL 155 HB -0.07 0.13 0.24 -0.04 2.12 2.37 2x5uM1 VAL 155 HG13 -0.10 -0.02 -0.10 -0.04 0.97 0.71 2x5uM1 VAL 155 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 2x5uM1 LEU 156 H -0.16 0.65 -0.06 -0.55 8.37 8.25 2x5uM1 LEU 156 HA -0.14 -0.01 0.49 -0.75 4.35 3.94 2x5uM1 LEU 156 HB2 -0.20 0.14 0.13 -0.04 1.64 1.67 2x5uM1 LEU 156 HB3 -0.11 -0.07 0.07 -0.04 1.64 1.48 2x5uM1 LEU 156 HG -0.08 0.19 -0.03 -0.04 1.64 1.69 2x5uM1 LEU 156 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2x5uM1 LEU 156 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 2x5uM1 CYS 157 H -0.40 0.56 -0.17 -0.55 8.50 7.94 2x5uM1 CYS 157 HA -0.27 -0.07 0.50 -0.75 4.58 3.98 2x5uM1 CYS 157 HB2 -0.36 0.26 0.32 -0.04 2.97 3.15 2x5uM1 CYS 157 HB3 -0.19 -0.03 0.04 -0.04 2.97 2.76 2x5uM1 ILE 158 H -0.47 0.52 0.01 -0.55 8.25 7.77 2x5uM1 ILE 158 HA -0.17 0.10 0.49 -0.75 4.18 3.85 2x5uM1 ILE 158 HB -0.52 0.02 0.09 -0.04 1.89 1.44 2x5uM1 ILE 158 HG12 -0.76 0.12 0.13 -0.04 1.49 0.94 2x5uM1 ILE 158 HG13 -0.48 0.08 -0.07 -0.04 1.21 0.70 2x5uM1 ILE 158 HG23 -0.38 0.00 0.01 -0.04 0.93 0.53 2x5uM1 ILE 158 HD13 -0.50 -0.03 -0.01 -0.04 0.88 0.30 2x5uM1 GLY 159 H -0.23 0.32 -0.25 -0.55 8.43 7.73 2x5uM1 GLY 159 HA2 -0.11 0.01 0.58 -0.51 4.01 3.98 2x5uM1 GLY 159 HA3 -0.13 0.01 0.35 -0.51 4.01 3.74 2x5uM1 CYS 160 H -0.03 0.45 0.18 -0.55 8.50 8.54 2x5uM1 CYS 160 HA 0.33 0.23 0.97 -0.75 4.58 5.36 2x5uM1 CYS 160 HB2 0.54 -0.01 0.07 -0.04 2.97 3.53 2x5uM1 CYS 160 HB3 0.18 -0.02 -0.16 -0.04 2.97 2.93 2x5uM1 ILE 161 H -0.07 0.63 0.30 -0.55 8.25 8.56 2x5uM1 ILE 161 HA -0.09 0.01 0.45 -0.75 4.18 3.80 2x5uM1 ILE 161 HB -0.14 0.04 0.22 -0.04 1.89 1.97 2x5uM1 ILE 161 HG12 -0.06 -0.03 -0.02 -0.04 1.49 1.33 2x5uM1 ILE 161 HG13 -0.12 0.08 -0.08 -0.04 1.21 1.05 2x5uM1 ILE 161 HG23 -0.07 -0.00 -0.06 -0.04 0.93 0.76 2x5uM1 ILE 161 HD13 -0.29 -0.01 -0.10 -0.04 0.88 0.43 2x5uM1 HIS 162 H 0.03 0.69 0.11 -0.55 8.41 8.69 2x5uM1 HIS 162 HA -0.08 0.02 0.47 -0.75 4.63 4.29 2x5uM1 HIS 162 HB2 0.01 -0.03 0.00 -0.04 3.26 3.19 2x5uM1 HIS 162 HB3 0.02 0.11 0.06 -0.04 3.20 3.35 2x5uM1 HIS 162 HD2 0.29 0.05 -0.28 -0.04 6.97 6.99 2x5uM1 HIS 162 HE1 -0.21 0.01 -0.13 -0.04 7.75 7.37 2x5uM1 PRO 163 HA -0.20 0.11 0.48 -0.51 4.44 4.32 2x5uM1 PRO 163 HB2 -0.70 0.05 -0.07 -0.04 2.28 1.52 2x5uM1 PRO 163 HB3 -0.15 0.03 0.06 -0.04 2.02 1.92 2x5uM1 PRO 163 HG2 0.32 0.27 -0.08 -0.04 2.03 2.50 2x5uM1 PRO 163 HG3 0.24 0.01 -0.09 -0.04 2.03 2.14 2x5uM1 PRO 163 HD2 0.03 -0.11 -0.61 -0.04 3.68 2.95 2x5uM1 PRO 163 HD3 0.22 0.18 -0.18 -0.04 3.65 3.83 2x5uM1 THR 164 H -0.34 0.41 -0.45 -0.55 8.28 7.35 2x5uM1 THR 164 HA -0.44 -0.01 0.46 -0.75 4.39 3.64 2x5uM1 THR 164 HB -0.19 0.15 0.21 -0.04 4.32 4.45 2x5uM1 THR 164 HG23 -0.14 -0.04 -0.07 -0.04 1.22 0.93 2x5uM1 LEU 165 H -0.22 0.56 0.07 -0.55 8.37 8.24 2x5uM1 LEU 165 HA -0.16 -0.01 0.37 -0.75 4.35 3.79 2x5uM1 LEU 165 HB2 -0.21 0.08 0.15 -0.04 1.64 1.62 2x5uM1 LEU 165 HB3 -0.20 -0.03 0.04 -0.04 1.64 1.41 2x5uM1 LEU 165 HG -0.12 0.17 0.07 -0.04 1.64 1.73 2x5uM1 LEU 165 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 2x5uM1 LEU 165 HD23 -0.09 -0.03 0.00 -0.04 0.89 0.72 2x5uM1 VAL 166 H -0.35 0.48 -0.18 -0.55 8.24 7.64 2x5uM1 VAL 166 HA -0.18 0.16 0.72 -0.75 4.13 4.08 2x5uM1 VAL 166 HB -0.12 -0.04 0.03 -0.04 2.12 1.94 2x5uM1 VAL 166 HG13 -0.25 0.02 -0.14 -0.04 0.97 0.55 2x5uM1 VAL 166 HG23 -0.31 0.07 -0.07 -0.04 0.95 0.59 2x5uM1 GLY 167 H -0.25 0.27 -0.39 -0.55 8.43 7.51 2x5uM1 GLY 167 HA2 -0.21 0.02 0.24 -0.51 4.01 3.55 2x5uM1 GLY 167 HA3 -0.12 0.00 0.38 -0.51 4.01 3.76 2x5uM1 SER 168 H -0.23 0.50 0.05 -0.55 8.46 8.23 2x5uM1 SER 168 HA -0.05 0.24 0.51 -0.75 4.49 4.44 2x5uM1 SER 168 HB2 -0.04 0.14 -0.12 -0.04 3.95 3.89 2x5uM1 SER 168 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2x5uM1 TRP 169 H 0.16 0.37 0.16 -0.55 7.97 8.11 2x5uM1 TRP 169 HA 0.11 0.09 0.55 -0.75 4.62 4.61 2x5uM1 TRP 169 HB2 0.10 0.02 0.13 -0.04 3.23 3.44 2x5uM1 TRP 169 HB3 0.12 -0.01 0.08 -0.04 3.23 3.38 2x5uM1 TRP 169 HD1 0.09 0.14 -0.15 -0.04 7.22 7.26 2x5uM1 TRP 169 HE1 0.05 0.13 -0.03 -0.04 10.20 10.31 2x5uM1 TRP 169 HE3 0.49 0.00 0.15 -0.04 7.59 8.19 2x5uM1 TRP 169 HZ2 0.01 -0.04 -0.01 -0.04 7.44 7.36 2x5uM1 TRP 169 HZ3 0.10 0.15 0.18 -0.04 7.13 7.53 2x5uM1 TRP 169 HH2 -0.02 -0.07 0.03 -0.04 7.19 7.08 2x5uM1 SER 170 H 0.13 0.02 -0.23 -0.55 8.46 7.83 2x5uM1 SER 170 HA -0.04 0.15 0.21 -0.75 4.49 4.06 2x5uM1 SER 170 HB2 0.01 0.17 0.00 -0.04 3.95 4.09 2x5uM1 SER 170 HB3 0.03 -0.11 -0.07 -0.04 3.93 3.74 2x5uM1 GLU 171 H 0.14 0.17 -0.83 -0.55 8.60 7.53 2x5uM1 GLU 171 HA 0.34 0.05 0.36 -0.75 4.29 4.29 2x5uM1 GLU 171 HB2 0.26 0.05 -0.00 -0.04 2.09 2.35 2x5uM1 GLU 171 HB3 0.63 -0.04 -0.03 -0.04 1.99 2.51 2x5uM1 GLU 171 HG2 0.14 -0.14 -0.13 -0.04 2.34 2.17 2x5uM1 GLU 171 HG3 0.08 0.02 -0.03 -0.04 2.34 2.37 2x5uM1 GLY 172 H 0.15 0.36 -0.09 -0.55 8.43 8.31 2x5uM1 GLY 172 HA2 0.08 0.17 0.42 -0.51 4.01 4.17 2x5uM1 GLY 172 HA3 0.34 0.02 0.37 -0.51 4.01 4.22 2x5uM1 VAL 173 H -0.27 0.11 0.19 -0.55 8.24 7.72 2x5uM1 VAL 173 HA -1.02 0.16 0.62 -0.75 4.13 3.14 2x5uM1 VAL 173 HB -0.56 -0.08 0.11 -0.04 2.12 1.54 2x5uM1 VAL 173 HG13 -0.42 0.06 0.05 -0.04 0.97 0.61 2x5uM1 VAL 173 HG23 -2.07 0.02 0.01 -0.04 0.95 -1.13 2x5uM1 PRO 174 HA -0.15 0.13 0.54 -0.51 4.44 4.44 2x5uM1 PRO 174 HB2 -0.13 -0.13 -0.40 -0.04 2.28 1.58 2x5uM1 PRO 174 HB3 -0.35 -0.01 -0.10 -0.04 2.02 1.52 2x5uM1 PRO 174 HG2 0.16 0.07 -0.04 -0.04 2.03 2.18 2x5uM1 PRO 174 HG3 0.10 0.09 0.04 -0.04 2.03 2.23 2x5uM1 PRO 174 HD2 -0.03 -0.00 0.21 -0.04 3.68 3.82 2x5uM1 PRO 174 HD3 -0.09 0.39 0.31 -0.04 3.65 4.22 2x5uM1 PHE 175 H 0.08 0.64 0.31 -0.55 8.34 8.82 2x5uM1 PHE 175 HA -0.08 0.14 0.86 -0.75 4.62 4.78 2x5uM1 PHE 175 HB2 0.01 -0.08 0.24 -0.04 3.15 3.28 2x5uM1 PHE 175 HB3 -0.07 -0.04 0.03 -0.04 3.06 2.94 2x5uM1 PHE 175 HD2 0.05 -0.02 0.02 -0.04 7.28 7.29 2x5uM1 PHE 175 HE2 -0.40 0.04 -0.03 -0.04 7.38 6.95 2x5uM1 PHE 175 HZ -0.39 -0.06 -0.11 -0.04 7.32 6.71 2x5uM1 GLY 176 H -0.09 0.27 0.13 -0.55 8.43 8.20 2x5uM1 GLY 176 HA2 -0.21 0.03 0.35 -0.51 4.01 3.66 2x5uM1 GLY 176 HA3 -0.15 0.24 0.61 -0.51 4.01 4.21 2x5uM1 ILE 177 H -0.39 0.32 0.18 -0.55 8.25 7.81 2x5uM1 ILE 177 HA -0.33 0.05 0.47 -0.75 4.18 3.61 2x5uM1 ILE 177 HB -0.96 0.12 0.38 -0.04 1.89 1.39 2x5uM1 ILE 177 HG12 -0.60 0.07 0.10 -0.04 1.49 1.02 2x5uM1 ILE 177 HG13 -0.79 -0.02 0.03 -0.04 1.21 0.39 2x5uM1 ILE 177 HG23 -1.54 -0.01 -0.02 -0.04 0.93 -0.68 2x5uM1 ILE 177 HD13 -0.32 -0.01 -0.05 -0.04 0.88 0.46 2x5uM1 TRP 178 H -0.44 0.73 0.28 -0.55 7.97 7.99 2x5uM1 TRP 178 HA -0.16 0.02 0.56 -0.75 4.62 4.29 2x5uM1 TRP 178 HB2 -0.29 0.16 0.14 -0.04 3.23 3.20 2x5uM1 TRP 178 HB3 -0.24 -0.06 0.00 -0.04 3.23 2.89 2x5uM1 TRP 178 HD1 -1.59 -0.01 -0.46 -0.04 7.22 5.12 2x5uM1 TRP 178 HE1 -2.53 -0.02 -0.07 -0.04 10.20 7.54 2x5uM1 TRP 178 HE3 -0.16 -0.00 0.00 -0.04 7.59 7.38 2x5uM1 TRP 178 HZ2 -0.07 -0.00 -0.01 -0.04 7.44 7.31 2x5uM1 TRP 178 HZ3 -0.06 0.00 -0.02 -0.04 7.13 7.01 2x5uM1 TRP 178 HH2 0.03 -0.00 -0.02 -0.04 7.19 7.16 2x5uM1 PRO 179 HA 0.17 0.04 0.32 -0.51 4.44 4.45 2x5uM1 PRO 179 HB2 -0.09 0.00 -0.34 -0.04 2.28 1.80 2x5uM1 PRO 179 HB3 -0.17 0.03 -0.14 -0.04 2.02 1.69 2x5uM1 PRO 179 HG2 -0.08 0.23 -0.38 -0.04 2.03 1.76 2x5uM1 PRO 179 HG3 0.13 0.11 -0.13 -0.04 2.03 2.10 2x5uM1 PRO 179 HD2 -0.06 -0.06 -0.15 -0.04 3.68 3.37 2x5uM1 PRO 179 HD3 0.14 0.16 0.12 -0.04 3.65 4.03 2x5uM1 HIS 180 H 0.19 0.41 -0.46 -0.55 8.41 8.00 2x5uM1 HIS 180 HA 0.01 0.10 0.53 -0.75 4.63 4.52 2x5uM1 HIS 180 HB2 -0.12 0.01 0.14 -0.04 3.26 3.25 2x5uM1 HIS 180 HB3 -0.09 0.06 0.14 -0.04 3.20 3.27 2x5uM1 HIS 180 HD2 -0.04 -0.04 -0.02 -0.04 6.97 6.83 2x5uM1 HIS 180 HE1 -0.11 -0.07 0.06 -0.04 7.75 7.58 2x5uM1 ILE 181 H 0.01 0.31 -0.34 -0.55 8.25 7.68 2x5uM1 ILE 181 HA -0.19 0.02 0.64 -0.75 4.18 3.89 2x5uM1 ILE 181 HB 0.15 0.18 0.27 -0.04 1.89 2.45 2x5uM1 ILE 181 HG12 -0.20 0.22 0.11 -0.04 1.49 1.58 2x5uM1 ILE 181 HG13 0.07 -0.07 0.04 -0.04 1.21 1.22 2x5uM1 ILE 181 HG23 0.10 -0.03 -0.06 -0.04 0.93 0.89 2x5uM1 ILE 181 HD13 -0.20 -0.02 0.02 -0.04 0.88 0.64 2x5uM1 ASP 182 H 0.11 0.51 -0.10 -0.55 8.40 8.37 2x5uM1 ASP 182 HA 0.04 -0.01 0.50 -0.75 4.63 4.41 2x5uM1 ASP 182 HB2 0.15 0.18 0.12 -0.04 2.71 3.12 2x5uM1 ASP 182 HB3 0.10 -0.05 0.03 -0.04 2.70 2.74 2x5uM1 TRP 183 H 0.26 0.31 -0.37 -0.55 7.97 7.62 2x5uM1 TRP 183 HA 0.02 0.06 0.48 -0.75 4.62 4.42 2x5uM1 TRP 183 HB2 -0.01 0.08 0.17 -0.04 3.23 3.43 2x5uM1 TRP 183 HB3 -0.06 0.18 0.16 -0.04 3.23 3.47 2x5uM1 TRP 183 HD1 0.02 0.07 0.02 -0.04 7.22 7.29 2x5uM1 TRP 183 HE1 -0.00 0.55 0.07 -0.04 10.20 10.77 2x5uM1 TRP 183 HE3 -0.15 0.08 -0.05 -0.04 7.59 7.43 2x5uM1 TRP 183 HZ2 -1.34 0.06 -0.00 -0.04 7.44 6.12 2x5uM1 TRP 183 HZ3 -0.20 -0.06 -0.02 -0.04 7.13 6.81 2x5uM1 TRP 183 HH2 -0.61 -0.06 -0.01 -0.04 7.19 6.47 2x5uM1 LEU 184 H 0.11 0.30 -0.33 -0.55 8.37 7.90 2x5uM1 LEU 184 HA -0.56 0.04 0.32 -0.75 4.35 3.40 2x5uM1 LEU 184 HB2 -0.05 0.23 0.15 -0.04 1.64 1.92 2x5uM1 LEU 184 HB3 -0.13 -0.09 0.03 -0.04 1.64 1.40 2x5uM1 LEU 184 HG 0.15 0.18 0.16 -0.04 1.64 2.08 2x5uM1 LEU 184 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 2x5uM1 LEU 184 HD23 0.10 -0.02 0.03 -0.04 0.89 0.97 2x5uM1 THR 185 H -0.10 0.30 -0.29 -0.55 8.28 7.64 2x5uM1 THR 185 HA -0.16 -0.01 0.61 -0.75 4.39 4.08 2x5uM1 THR 185 HB -0.06 0.14 0.11 -0.04 4.32 4.48 2x5uM1 THR 185 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.06 2x5uM1 ALA 186 H -0.12 0.43 -0.06 -0.55 8.40 8.11 2x5uM1 ALA 186 HA -0.10 -0.02 0.46 -0.75 4.34 3.93 2x5uM1 ALA 186 HB3 -0.06 0.05 0.15 -0.04 1.41 1.51 2x5uM1 PHE 187 H -0.46 0.70 -0.16 -0.55 8.34 7.87 2x5uM1 PHE 187 HA -0.29 0.07 0.29 -0.75 4.62 3.94 2x5uM1 PHE 187 HB2 -1.80 0.18 0.07 -0.04 3.15 1.56 2x5uM1 PHE 187 HB3 -1.16 -0.04 0.03 -0.04 3.06 1.84 2x5uM1 PHE 187 HD2 -0.51 0.00 -0.06 -0.04 7.28 6.67 2x5uM1 PHE 187 HE2 0.12 0.00 -0.03 -0.04 7.38 7.42 2x5uM1 PHE 187 HZ -0.99 0.04 -0.05 -0.04 7.32 6.28 2x5uM1 SER 188 H -0.37 0.46 -0.13 -0.55 8.46 7.86 2x5uM1 SER 188 HA -0.28 0.02 0.38 -0.75 4.49 3.86 2x5uM1 SER 188 HB2 -0.41 0.10 0.18 -0.04 3.95 3.79 2x5uM1 SER 188 HB3 -0.20 0.11 0.26 -0.04 3.93 4.05 2x5uM1 ILE 189 H -0.13 0.61 0.02 -0.55 8.25 8.20 2x5uM1 ILE 189 HA -0.03 -0.13 0.45 -0.75 4.18 3.71 2x5uM1 ILE 189 HB -0.10 0.24 0.18 -0.04 1.89 2.17 2x5uM1 ILE 189 HG12 -0.04 -0.07 0.08 -0.04 1.49 1.42 2x5uM1 ILE 189 HG13 -0.06 -0.04 0.12 -0.04 1.21 1.19 2x5uM1 ILE 189 HG23 -0.07 -0.00 -0.13 -0.04 0.93 0.69 2x5uM1 ILE 189 HD13 -0.05 -0.00 -0.01 -0.04 0.88 0.78 2x5uM1 ARG 190 H -0.20 0.53 -0.22 -0.55 8.46 8.02 2x5uM1 ARG 190 HA -0.26 -0.02 0.39 -0.75 4.34 3.70 2x5uM1 ARG 190 HB2 -0.28 -0.02 0.13 -0.04 1.90 1.69 2x5uM1 ARG 190 HB3 -0.45 0.13 0.15 -0.04 1.80 1.59 2x5uM1 ARG 190 HG2 -0.52 -0.00 -0.02 -0.04 1.67 1.10 2x5uM1 ARG 190 HG3 -1.69 0.03 -0.19 -0.04 1.67 -0.22 2x5uM1 ARG 190 HD2 -0.39 -0.02 0.16 -0.04 3.22 2.92 2x5uM1 ARG 190 HD3 -0.26 -0.03 0.05 -0.04 3.22 2.93 2x5uM1 TYR 191 H -0.08 0.38 -0.31 -0.55 8.29 7.74 2x5uM1 TYR 191 HA -0.03 0.47 1.01 -0.75 4.56 5.26 2x5uM1 TYR 191 HB2 0.15 0.03 0.09 -0.04 3.06 3.29 2x5uM1 TYR 191 HB3 0.15 -0.15 0.11 -0.04 2.98 3.05 2x5uM1 TYR 191 HD2 -0.52 0.15 0.11 -0.04 7.15 6.85 2x5uM1 TYR 191 HE2 -0.39 -0.00 0.01 -0.04 6.85 6.43 2x5uM1 GLY 192 H 0.05 0.48 -0.35 -0.55 8.43 8.07 2x5uM1 GLY 192 HA2 0.11 0.09 0.36 -0.51 4.01 4.07 2x5uM1 GLY 192 HA3 0.20 -0.22 0.26 -0.51 4.01 3.75 2x5uM1 ASN 193 H 0.15 0.28 -0.09 -0.55 8.53 8.32 2x5uM1 ASN 193 HA 0.15 -0.05 0.32 -0.75 4.76 4.42 2x5uM1 ASN 193 HB2 0.17 0.04 -0.12 -0.04 2.88 2.93 2x5uM1 ASN 193 HB3 0.41 0.12 0.03 -0.04 2.79 3.31 2x5uM1 ASN 193 HD21 0.47 0.03 -0.04 -0.04 7.03 7.45 2x5uM1 ASN 193 HD22 0.38 0.05 -0.04 -0.04 7.74 8.09 2x5uM1 PHE 194 H 0.15 0.14 0.08 -0.55 8.34 8.16 2x5uM1 PHE 194 HA -0.13 0.13 0.33 -0.75 4.62 4.20 2x5uM1 PHE 194 HB2 -0.35 -0.01 0.13 -0.04 3.15 2.88 2x5uM1 PHE 194 HB3 -0.88 0.02 0.01 -0.04 3.06 2.17 2x5uM1 PHE 194 HD2 -0.31 -0.01 -0.07 -0.04 7.28 6.84 2x5uM1 PHE 194 HE2 0.05 0.05 -0.06 -0.04 7.38 7.39 2x5uM1 PHE 194 HZ 0.25 0.07 -0.07 -0.04 7.32 7.53 2x5uM1 TYR 195 H 0.10 0.04 -0.47 -0.55 8.29 7.40 2x5uM1 TYR 195 HA 0.13 0.08 0.45 -0.75 4.56 4.46 2x5uM1 TYR 195 HB2 0.08 -0.00 -0.02 -0.04 3.06 3.08 2x5uM1 TYR 195 HB3 -0.15 0.05 0.02 -0.04 2.98 2.86 2x5uM1 TYR 195 HD2 0.08 0.02 -0.01 -0.04 7.15 7.19 2x5uM1 TYR 195 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 2x5uM1 TYR 196 H 0.33 0.48 -0.33 -0.55 8.29 8.23 2x5uM1 TYR 196 HA 0.18 0.19 0.75 -0.75 4.56 4.93 2x5uM1 TYR 196 HB2 0.38 0.15 -0.08 -0.04 3.06 3.47 2x5uM1 TYR 196 HB3 0.38 0.10 -0.03 -0.04 2.98 3.38 2x5uM1 TYR 196 HD2 0.27 -0.01 -0.03 -0.04 7.15 7.34 2x5uM1 TYR 196 HE2 0.20 -0.01 -0.04 -0.04 6.85 6.96 2x5uM1 CYS 197 H -0.18 0.28 -0.25 -0.55 8.50 7.81 2x5uM1 CYS 197 HA -0.98 0.20 0.81 -0.75 4.58 3.85 2x5uM1 CYS 197 HB2 -2.29 0.08 0.09 -0.04 2.97 0.81 2x5uM1 CYS 197 HB3 -0.99 0.11 0.22 -0.04 2.97 2.26 2x5uM1 PRO 198 HA -0.29 0.11 0.34 -0.51 4.44 4.09 2x5uM1 PRO 198 HB2 -1.27 -0.00 0.02 -0.04 2.28 0.98 2x5uM1 PRO 198 HB3 -0.46 0.05 0.06 -0.04 2.02 1.64 2x5uM1 PRO 198 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 2x5uM1 PRO 198 HG3 0.19 0.11 0.05 -0.04 2.03 2.34 2x5uM1 PRO 198 HD2 -0.24 0.05 0.22 -0.04 3.68 3.67 2x5uM1 PRO 198 HD3 0.09 0.45 0.28 -0.04 3.65 4.43 2x5uM1 TRP 199 H 0.20 0.17 -0.22 -0.55 7.97 7.57 2x5uM1 TRP 199 HA 0.27 0.05 0.42 -0.75 4.62 4.60 2x5uM1 TRP 199 HB2 -0.22 -0.02 0.07 -0.04 3.23 3.02 2x5uM1 TRP 199 HB3 -0.03 0.28 0.07 -0.04 3.23 3.50 2x5uM1 TRP 199 HD1 -0.05 -0.01 0.05 -0.04 7.22 7.18 2x5uM1 TRP 199 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.08 2x5uM1 TRP 199 HE3 -0.52 -0.07 0.05 -0.04 7.59 7.01 2x5uM1 TRP 199 HZ2 0.08 0.01 -0.04 -0.04 7.44 7.45 2x5uM1 TRP 199 HZ3 -0.13 0.05 0.03 -0.04 7.13 7.04 2x5uM1 TRP 199 HH2 0.09 0.04 -0.01 -0.04 7.19 7.27 2x5uM1 HIS 200 H -0.08 0.19 -0.23 -0.55 8.41 7.74 2x5uM1 HIS 200 HA -0.04 0.05 0.56 -0.75 4.63 4.44 2x5uM1 HIS 200 HB2 -0.37 -0.05 0.14 -0.04 3.26 2.95 2x5uM1 HIS 200 HB3 -0.21 0.27 0.15 -0.04 3.20 3.36 2x5uM1 HIS 200 HD2 0.08 -0.01 0.04 -0.04 6.97 7.04 2x5uM1 HIS 200 HE1 -0.18 -0.03 -0.12 -0.04 7.75 7.37 2x5uM1 GLY 201 H -0.13 0.41 -0.18 -0.55 8.43 7.98 2x5uM1 GLY 201 HA2 -0.25 0.01 0.39 -0.51 4.01 3.65 2x5uM1 GLY 201 HA3 -0.29 0.14 0.29 -0.51 4.01 3.64 2x5uM1 PHE 202 H -0.18 0.56 -0.01 -0.55 8.34 8.15 2x5uM1 PHE 202 HA -0.23 0.03 0.46 -0.75 4.62 4.12 2x5uM1 PHE 202 HB2 -0.08 0.05 0.15 -0.04 3.15 3.22 2x5uM1 PHE 202 HB3 0.09 -0.03 -0.05 -0.04 3.06 3.02 2x5uM1 PHE 202 HD2 -0.47 -0.05 -0.10 -0.04 7.28 6.62 2x5uM1 PHE 202 HE2 -0.41 -0.01 -0.06 -0.04 7.38 6.86 2x5uM1 PHE 202 HZ -0.18 0.01 -0.03 -0.04 7.32 7.07 2x5uM1 SER 203 H 0.09 0.53 -0.30 -0.55 8.46 8.24 2x5uM1 SER 203 HA 0.14 0.00 0.43 -0.75 4.49 4.31 2x5uM1 SER 203 HB2 0.06 0.26 0.22 -0.04 3.95 4.45 2x5uM1 SER 203 HB3 -0.04 0.02 0.12 -0.04 3.93 4.00 2x5uM1 ILE 204 H -0.20 0.76 -0.06 -0.55 8.25 8.19 2x5uM1 ILE 204 HA -0.26 -0.01 0.52 -0.75 4.18 3.68 2x5uM1 ILE 204 HB -0.38 0.13 0.16 -0.04 1.89 1.76 2x5uM1 ILE 204 HG12 -0.35 -0.06 0.03 -0.04 1.49 1.07 2x5uM1 ILE 204 HG13 -0.45 0.04 0.05 -0.04 1.21 0.81 2x5uM1 ILE 204 HG23 -0.85 -0.02 -0.11 -0.04 0.93 -0.08 2x5uM1 ILE 204 HD13 -0.65 -0.01 -0.11 -0.04 0.88 0.07 2x5uM1 GLY 205 H -0.22 0.66 -0.09 -0.55 8.43 8.24 2x5uM1 GLY 205 HA2 -0.10 -0.01 0.42 -0.51 4.01 3.82 2x5uM1 GLY 205 HA3 -0.24 0.10 0.33 -0.51 4.01 3.68 2x5uM1 PHE 206 H -0.00 0.44 -0.37 -0.55 8.34 7.85 2x5uM1 PHE 206 HA -0.12 0.05 0.73 -0.75 4.62 4.53 2x5uM1 PHE 206 HB2 -0.11 0.14 0.14 -0.04 3.15 3.28 2x5uM1 PHE 206 HB3 -0.13 0.15 0.08 -0.04 3.06 3.12 2x5uM1 PHE 206 HD2 -0.57 0.04 -0.08 -0.04 7.28 6.62 2x5uM1 PHE 206 HE2 -0.45 -0.03 -0.07 -0.04 7.38 6.79 2x5uM1 PHE 206 HZ -0.16 -0.01 -0.05 -0.04 7.32 7.05 2x5uM1 ALA 207 H 0.09 0.56 0.09 -0.55 8.40 8.59 2x5uM1 ALA 207 HA 0.15 0.03 0.57 -0.75 4.34 4.34 2x5uM1 ALA 207 HB3 0.05 0.03 0.17 -0.04 1.41 1.62 2x5uM1 TYR 208 H 0.16 0.87 0.03 -0.55 8.29 8.80 2x5uM1 TYR 208 HA 0.07 0.02 0.51 -0.75 4.56 4.40 2x5uM1 TYR 208 HB2 0.01 0.12 0.15 -0.04 3.06 3.31 2x5uM1 TYR 208 HB3 0.04 -0.03 -0.02 -0.04 2.98 2.92 2x5uM1 TYR 208 HD2 0.02 -0.03 -0.06 -0.04 7.15 7.03 2x5uM1 TYR 208 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 2x5uM1 GLY 209 H 0.25 0.27 -0.53 -0.55 8.43 7.87 2x5uM1 GLY 209 HA2 0.24 0.00 0.51 -0.51 4.01 4.26 2x5uM1 GLY 209 HA3 0.47 0.13 0.34 -0.51 4.01 4.44 2x5uM1 CYS 210 H 0.31 0.61 -0.16 -0.55 8.50 8.71 2x5uM1 CYS 210 HA 0.23 -0.05 0.48 -0.75 4.58 4.49 2x5uM1 CYS 210 HB2 0.20 0.18 0.21 -0.04 2.97 3.53 2x5uM1 CYS 210 HB3 0.19 -0.06 -0.01 -0.04 2.97 3.05 2x5uM1 GLY 211 H 0.19 0.41 -0.32 -0.55 8.43 8.17 2x5uM1 GLY 211 HA2 0.14 0.03 0.55 -0.51 4.01 4.22 2x5uM1 GLY 211 HA3 0.11 0.10 0.29 -0.51 4.01 4.00 2x5uM1 LEU 212 H 0.12 0.45 -0.06 -0.55 8.37 8.33 2x5uM1 LEU 212 HA 0.07 0.02 0.43 -0.75 4.35 4.11 2x5uM1 LEU 212 HB2 0.09 0.13 0.23 -0.04 1.64 2.06 2x5uM1 LEU 212 HB3 0.06 0.06 0.20 -0.04 1.64 1.92 2x5uM1 LEU 212 HG 0.05 -0.00 0.05 -0.04 1.64 1.70 2x5uM1 LEU 212 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 2x5uM1 LEU 212 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2x5uM1 LEU 213 H 0.08 0.93 0.06 -0.55 8.37 8.89 2x5uM1 LEU 213 HA -0.09 -0.02 0.29 -0.75 4.35 3.78 2x5uM1 LEU 213 HB2 -0.00 0.19 0.13 -0.04 1.64 1.92 2x5uM1 LEU 213 HB3 -0.09 -0.05 -0.07 -0.04 1.64 1.38 2x5uM1 LEU 213 HG -0.30 0.06 0.01 -0.04 1.64 1.37 2x5uM1 LEU 213 HD13 -0.34 -0.02 -0.18 -0.04 0.93 0.35 2x5uM1 LEU 213 HD23 -0.39 -0.02 0.01 -0.04 0.89 0.45 2x5uM1 PHE 214 H 0.23 0.47 -0.29 -0.55 8.34 8.19 2x5uM1 PHE 214 HA 0.10 0.00 0.63 -0.75 4.62 4.60 2x5uM1 PHE 214 HB2 0.08 0.18 0.16 -0.04 3.15 3.53 2x5uM1 PHE 214 HB3 0.07 0.06 0.06 -0.04 3.06 3.22 2x5uM1 PHE 214 HD2 0.12 -0.04 0.11 -0.04 7.28 7.43 2x5uM1 PHE 214 HE2 0.13 -0.01 0.01 -0.04 7.38 7.47 2x5uM1 PHE 214 HZ 0.11 -0.00 0.00 -0.04 7.32 7.39 2x5uM1 ALA 215 H 0.18 0.59 -0.02 -0.55 8.40 8.60 2x5uM1 ALA 215 HA 0.06 0.01 0.53 -0.75 4.34 4.18 2x5uM1 ALA 215 HB3 0.08 0.03 0.15 -0.04 1.41 1.62 2x5uM1 ALA 216 H 0.13 0.82 -0.03 -0.55 8.40 8.77 2x5uM1 ALA 216 HA 0.27 0.03 0.36 -0.75 4.34 4.25 2x5uM1 ALA 216 HB3 0.10 -0.01 0.04 -0.04 1.41 1.51 2x5uM1 HIS 217 H 0.18 0.67 -0.08 -0.55 8.41 8.63 2x5uM1 HIS 217 HA 0.05 -0.03 0.41 -0.75 4.63 4.29 2x5uM1 HIS 217 HB2 -0.12 -0.02 0.15 -0.04 3.26 3.23 2x5uM1 HIS 217 HB3 0.05 0.12 0.27 -0.04 3.20 3.60 2x5uM1 HIS 217 HD2 0.06 0.04 -0.06 -0.04 6.97 6.96 2x5uM1 HIS 217 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 2x5uM1 GLY 218 H 0.26 0.70 -0.07 -0.55 8.43 8.78 2x5uM1 GLY 218 HA2 -0.03 -0.05 0.40 -0.51 4.01 3.82 2x5uM1 GLY 218 HA3 0.06 0.16 0.34 -0.51 4.01 4.06 2x5uM1 ALA 219 H 0.06 0.56 -0.20 -0.55 8.40 8.28 2x5uM1 ALA 219 HA -0.03 0.01 0.49 -0.75 4.34 4.05 2x5uM1 ALA 219 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2x5uM1 THR 220 H 0.06 0.45 -0.29 -0.55 8.28 7.95 2x5uM1 THR 220 HA -0.12 0.03 0.49 -0.75 4.39 4.04 2x5uM1 THR 220 HB 0.10 0.15 0.22 -0.04 4.32 4.75 2x5uM1 THR 220 HG23 0.18 -0.04 -0.11 -0.04 1.22 1.21 2x5uM1 ILE 221 H -0.13 0.62 -0.00 -0.55 8.25 8.18 2x5uM1 ILE 221 HA -0.03 -0.04 0.29 -0.75 4.18 3.64 2x5uM1 ILE 221 HB -0.11 0.15 0.09 -0.04 1.89 1.98 2x5uM1 ILE 221 HG12 -0.52 0.28 0.05 -0.04 1.49 1.26 2x5uM1 ILE 221 HG13 -0.23 -0.03 -0.05 -0.04 1.21 0.87 2x5uM1 ILE 221 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.61 2x5uM1 ILE 221 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.76 2x5uM1 LEU 222 H -0.06 0.63 -0.12 -0.55 8.37 8.28 2x5uM1 LEU 222 HA -0.05 -0.04 0.45 -0.75 4.35 3.96 2x5uM1 LEU 222 HB2 -0.05 0.09 0.13 -0.04 1.64 1.78 2x5uM1 LEU 222 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.54 2x5uM1 LEU 222 HG -0.03 0.26 0.09 -0.04 1.64 1.91 2x5uM1 LEU 222 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 2x5uM1 LEU 222 HD23 -0.02 -0.04 0.02 -0.04 0.89 0.81 2x5uM1 ALA 223 H -0.09 0.52 -0.34 -0.55 8.40 7.94 2x5uM1 ALA 223 HA -0.10 -0.01 0.46 -0.75 4.34 3.93 2x5uM1 ALA 223 HB3 -0.20 0.05 0.16 -0.04 1.41 1.38 2x5uM1 VAL 224 H -0.03 0.43 -0.35 -0.55 8.24 7.73 2x5uM1 VAL 224 HA 0.10 0.18 0.96 -0.75 4.13 4.61 2x5uM1 VAL 224 HB 0.25 -0.20 0.22 -0.04 2.12 2.36 2x5uM1 VAL 224 HG13 0.05 0.06 -0.08 -0.04 0.97 0.96 2x5uM1 VAL 224 HG23 0.04 0.04 -0.05 -0.04 0.95 0.93 2x5uM1 ALA 225 H -0.07 0.55 -0.23 -0.55 8.40 8.10 2x5uM1 ALA 225 HA -0.03 -0.17 0.52 -0.75 4.34 3.90 2x5uM1 ALA 225 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 2x5uM1 ARG 226 H -0.29 0.22 -0.28 -0.55 8.46 7.56 2x5uM1 ARG 226 HA -0.23 0.11 0.47 -0.75 4.34 3.94 2x5uM1 ARG 226 HB2 -0.75 0.05 0.05 -0.04 1.90 1.20 2x5uM1 ARG 226 HB3 -0.58 0.03 0.04 -0.04 1.80 1.25 2x5uM1 ARG 226 HG2 -0.20 0.01 0.06 -0.04 1.67 1.50 2x5uM1 ARG 226 HG3 -0.21 -0.05 0.02 -0.04 1.67 1.39 2x5uM1 ARG 226 HD2 -0.22 0.08 0.05 -0.04 3.22 3.08 2x5uM1 ARG 226 HD3 -0.23 0.02 0.03 -0.04 3.22 2.99 2x5uM1 PHE 227 H -0.20 0.28 -0.39 -0.55 8.34 7.47 2x5uM1 PHE 227 HA -0.01 0.23 0.80 -0.75 4.62 4.88 2x5uM1 PHE 227 HB2 -0.02 -0.01 0.01 -0.04 3.15 3.09 2x5uM1 PHE 227 HB3 -0.01 -0.06 0.10 -0.04 3.06 3.04 2x5uM1 PHE 227 HD2 -0.02 0.04 -0.01 -0.04 7.28 7.25 2x5uM1 PHE 227 HE2 -0.03 0.07 -0.01 -0.04 7.38 7.37 2x5uM1 PHE 227 HZ -0.02 0.04 -0.02 -0.04 7.32 7.28 2x5uM1 GLY 228 H -0.02 0.35 -0.38 -0.55 8.43 7.83 2x5uM1 GLY 228 HA2 0.01 0.08 0.31 -0.51 4.01 3.89 2x5uM1 GLY 228 HA3 0.03 0.11 0.49 -0.51 4.01 4.13 2x5uM1 GLY 229 H 0.05 0.31 0.06 -0.55 8.43 8.30 2x5uM1 GLY 229 HA2 0.06 -0.01 0.30 -0.51 4.01 3.86 2x5uM1 GLY 229 HA3 0.06 0.14 0.15 -0.51 4.01 3.85 2x5uM1 ASP 230 H 0.02 0.09 -0.25 -0.55 8.40 7.71 2x5uM1 ASP 230 HA 0.04 0.07 0.25 -0.75 4.63 4.24 2x5uM1 ASP 230 HB2 0.02 0.02 0.05 -0.04 2.71 2.76 2x5uM1 ASP 230 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 2x5uM1 ARG 231 H 0.03 0.35 -0.68 -0.55 8.46 7.60 2x5uM1 ARG 231 HA 0.01 0.08 0.66 -0.75 4.34 4.34 2x5uM1 ARG 231 HB2 0.02 0.20 0.16 -0.04 1.90 2.24 2x5uM1 ARG 231 HB3 0.01 -0.10 0.12 -0.04 1.80 1.78 2x5uM1 ARG 231 HG2 0.00 0.00 -0.01 -0.04 1.67 1.63 2x5uM1 ARG 231 HG3 0.01 -0.06 -0.15 -0.04 1.67 1.42 2x5uM1 ARG 231 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 2x5uM1 ARG 231 HD3 0.01 0.11 0.08 -0.04 3.22 3.38 2x5uM1 GLU 232 H 0.02 0.39 -0.02 -0.55 8.60 8.44 2x5uM1 GLU 232 HA 0.03 0.11 0.12 -0.75 4.29 3.80 2x5uM1 GLU 232 HB2 -0.03 0.00 0.08 -0.04 2.09 2.10 2x5uM1 GLU 232 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 2x5uM1 GLU 232 HG2 0.13 0.05 -0.03 -0.04 2.34 2.45 2x5uM1 GLU 232 HG3 0.08 0.13 -0.04 -0.04 2.34 2.47 2x5uM1 ILE 233 H -0.03 0.14 -0.10 -0.55 8.25 7.72 2x5uM1 ILE 233 HA -0.06 0.08 0.37 -0.75 4.18 3.82 2x5uM1 ILE 233 HB -0.03 0.01 0.06 -0.04 1.89 1.89 2x5uM1 ILE 233 HG12 -0.04 -0.05 0.09 -0.04 1.49 1.45 2x5uM1 ILE 233 HG13 -0.04 0.08 0.04 -0.04 1.21 1.25 2x5uM1 ILE 233 HG23 -0.04 0.02 -0.02 -0.04 0.93 0.84 2x5uM1 ILE 233 HD13 -0.09 0.01 -0.00 -0.04 0.88 0.76 2x5uM1 GLU 234 H -0.01 0.17 -0.14 -0.55 8.60 8.07 2x5uM1 GLU 234 HA -0.01 0.08 0.59 -0.75 4.29 4.19 2x5uM1 GLU 234 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 2x5uM1 GLU 234 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 2x5uM1 GLU 234 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2x5uM1 GLU 234 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 2x5uM1 GLN 235 H 0.00 0.21 -0.41 -0.55 8.47 7.73 2x5uM1 GLN 235 HA 0.01 0.27 0.66 -0.75 4.36 4.55 2x5uM1 GLN 235 HB2 0.03 0.08 0.07 -0.04 2.15 2.29 2x5uM1 GLN 235 HB3 0.03 -0.15 0.04 -0.04 2.02 1.90 2x5uM1 GLN 235 HG2 0.02 0.11 -0.02 -0.04 2.40 2.47 2x5uM1 GLN 235 HG3 0.04 0.08 -0.04 -0.04 2.39 2.42 2x5uM1 GLN 235 HE21 0.03 -0.28 0.03 -0.04 6.97 6.70 2x5uM1 GLN 235 HE22 0.04 0.25 -0.03 -0.04 7.69 7.91 2x5uM1 ILE 236 H -0.01 0.34 -0.26 -0.55 8.25 7.77 2x5uM1 ILE 236 HA 0.01 -0.03 0.57 -0.75 4.18 3.98 2x5uM1 ILE 236 HB -0.03 0.17 0.15 -0.04 1.89 2.15 2x5uM1 ILE 236 HG12 -0.00 -0.24 -0.12 -0.04 1.49 1.08 2x5uM1 ILE 236 HG13 -0.01 0.28 0.03 -0.04 1.21 1.47 2x5uM1 ILE 236 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.79 2x5uM1 ILE 236 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.68 2x5uM1 THR 237 H -0.01 0.28 -0.05 -0.55 8.28 7.95 2x5uM1 THR 237 HA -0.01 0.09 0.49 -0.75 4.39 4.21 2x5uM1 THR 237 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 2x5uM1 THR 237 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 2x5uM1 ASP 238 H -0.00 0.14 -0.69 -0.55 8.40 7.30 2x5uM1 ASP 238 HA 0.00 0.06 0.59 -0.75 4.63 4.52 2x5uM1 ASP 238 HB2 -0.00 -0.05 -0.25 -0.04 2.71 2.37 2x5uM1 ASP 238 HB3 0.00 0.05 0.15 -0.04 2.70 2.86 2x5uM1 ARG 239 H 0.00 0.11 -0.02 -0.55 8.46 8.01 2x5uM1 ARG 239 HA 0.01 0.14 0.37 -0.75 4.34 4.10 2x5uM1 ARG 239 HB2 0.01 0.03 0.12 -0.04 1.90 2.01 2x5uM1 ARG 239 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 2x5uM1 ARG 239 HG2 -0.00 -0.01 -0.22 -0.04 1.67 1.40 2x5uM1 ARG 239 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2x5uM1 ARG 239 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.10 2x5uM1 ARG 239 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2x5uM1 GLY 240 H 0.01 0.08 0.31 -0.55 8.43 8.29 2x5uM1 GLY 240 HA2 -0.01 0.24 0.95 -0.51 4.01 4.69 2x5uM1 GLY 240 HA3 0.00 0.09 0.41 -0.51 4.01 4.00 2x5uM1 THR 241 H -0.05 0.28 0.18 -0.55 8.28 8.14 2x5uM1 THR 241 HA -0.11 0.05 0.32 -0.75 4.39 3.89 2x5uM1 THR 241 HB -0.13 0.06 0.16 -0.04 4.32 4.38 2x5uM1 THR 241 HG23 -0.26 0.02 -0.01 -0.04 1.22 0.93 2x5uM1 ALA 242 H -0.03 0.10 -0.58 -0.55 8.40 7.34 2x5uM1 ALA 242 HA 0.01 0.10 0.47 -0.75 4.34 4.16 2x5uM1 ALA 242 HB3 0.11 0.03 -0.04 -0.04 1.41 1.47 2x5uM1 VAL 243 H 0.01 0.33 0.05 -0.55 8.24 8.08 2x5uM1 VAL 243 HA 0.04 0.10 0.57 -0.75 4.13 4.09 2x5uM1 VAL 243 HB 0.05 -0.08 0.14 -0.04 2.12 2.19 2x5uM1 VAL 243 HG13 0.06 0.01 0.01 -0.04 0.97 1.00 2x5uM1 VAL 243 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 2x5uM1 GLU 244 H -0.05 0.27 -0.33 -0.55 8.60 7.95 2x5uM1 GLU 244 HA -0.04 0.10 0.65 -0.75 4.29 4.25 2x5uM1 GLU 244 HB2 -0.09 0.05 0.11 -0.04 2.09 2.12 2x5uM1 GLU 244 HB3 -0.07 0.03 -0.02 -0.04 1.99 1.89 2x5uM1 GLU 244 HG2 -0.02 -0.00 -0.09 -0.04 2.34 2.19 2x5uM1 GLU 244 HG3 -0.04 0.07 -0.32 -0.04 2.34 2.01 2x5uM1 ARG 245 H -0.13 0.65 0.02 -0.55 8.46 8.44 2x5uM1 ARG 245 HA -0.21 0.03 0.40 -0.75 4.34 3.81 2x5uM1 ARG 245 HB2 -0.14 0.12 0.17 -0.04 1.90 2.01 2x5uM1 ARG 245 HB3 -0.12 0.00 0.04 -0.04 1.80 1.68 2x5uM1 ARG 245 HG2 -0.17 -0.02 0.05 -0.04 1.67 1.48 2x5uM1 ARG 245 HG3 -0.23 -0.02 0.12 -0.04 1.67 1.50 2x5uM1 ARG 245 HD2 -0.59 0.00 0.01 -0.04 3.22 2.60 2x5uM1 ARG 245 HD3 -0.28 0.00 0.01 -0.04 3.22 2.91 2x5uM1 ALA 246 H -0.03 0.27 -0.34 -0.55 8.40 7.75 2x5uM1 ALA 246 HA -0.00 0.11 0.53 -0.75 4.34 4.22 2x5uM1 ALA 246 HB3 0.10 0.01 0.06 -0.04 1.41 1.53 2x5uM1 ALA 247 H 0.03 0.49 -0.16 -0.55 8.40 8.22 2x5uM1 ALA 247 HA 0.15 -0.02 0.44 -0.75 4.34 4.16 2x5uM1 ALA 247 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 2x5uM1 LEU 248 H -0.18 0.56 -0.25 -0.55 8.37 7.95 2x5uM1 LEU 248 HA -0.45 0.03 0.45 -0.75 4.35 3.63 2x5uM1 LEU 248 HB2 -0.62 0.06 0.03 -0.04 1.64 1.08 2x5uM1 LEU 248 HB3 -1.52 -0.02 -0.01 -0.04 1.64 0.05 2x5uM1 LEU 248 HG -0.19 0.20 0.01 -0.04 1.64 1.62 2x5uM1 LEU 248 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.68 2x5uM1 LEU 248 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 2x5uM1 PHE 249 H -0.19 0.39 -0.33 -0.55 8.34 7.65 2x5uM1 PHE 249 HA -0.45 0.04 0.48 -0.75 4.62 3.94 2x5uM1 PHE 249 HB2 -0.37 0.09 0.18 -0.04 3.15 3.02 2x5uM1 PHE 249 HB3 -0.50 0.16 0.22 -0.04 3.06 2.90 2x5uM1 PHE 249 HD2 -1.37 -0.00 -0.04 -0.04 7.28 5.82 2x5uM1 PHE 249 HE2 -1.06 -0.01 -0.03 -0.04 7.38 6.24 2x5uM1 PHE 249 HZ -0.41 -0.00 -0.03 -0.04 7.32 6.84 2x5uM1 TRP 250 H 0.02 0.36 -0.20 -0.55 7.97 7.60 2x5uM1 TRP 250 HA -0.30 0.06 0.57 -0.75 4.62 4.19 2x5uM1 TRP 250 HB2 -0.13 0.05 0.15 -0.04 3.23 3.26 2x5uM1 TRP 250 HB3 -0.25 0.04 0.10 -0.04 3.23 3.09 2x5uM1 TRP 250 HD1 0.03 0.19 -0.00 -0.04 7.22 7.40 2x5uM1 TRP 250 HE1 0.04 -0.03 -0.03 -0.04 10.20 10.14 2x5uM1 TRP 250 HE3 -0.18 -0.03 0.05 -0.04 7.59 7.39 2x5uM1 TRP 250 HZ2 0.06 0.11 -0.08 -0.04 7.44 7.49 2x5uM1 TRP 250 HZ3 -0.03 0.01 -0.02 -0.04 7.13 7.06 2x5uM1 TRP 250 HH2 0.08 -0.00 -0.02 -0.04 7.19 7.21 2x5uM1 ARG 251 H -0.05 0.48 -0.11 -0.55 8.46 8.22 2x5uM1 ARG 251 HA 0.04 -0.03 0.11 -0.75 4.34 3.71 2x5uM1 ARG 251 HB2 0.02 0.03 -0.04 -0.04 1.90 1.88 2x5uM1 ARG 251 HB3 -0.06 0.03 0.02 -0.04 1.80 1.74 2x5uM1 ARG 251 HG2 0.23 0.03 -0.16 -0.04 1.67 1.74 2x5uM1 ARG 251 HG3 0.13 0.04 -0.16 -0.04 1.67 1.64 2x5uM1 ARG 251 HD2 0.09 -0.05 -0.08 -0.04 3.22 3.14 2x5uM1 ARG 251 HD3 0.14 -0.01 -0.08 -0.04 3.22 3.23 2x5uM1 TRP 252 H -0.10 0.42 -0.40 -0.55 7.97 7.35 2x5uM1 TRP 252 HA -0.06 0.12 0.70 -0.75 4.62 4.62 2x5uM1 TRP 252 HB2 -0.16 0.08 0.05 -0.04 3.23 3.16 2x5uM1 TRP 252 HB3 -0.09 -0.05 0.06 -0.04 3.23 3.11 2x5uM1 TRP 252 HD1 -0.02 -0.00 -0.35 -0.04 7.22 6.81 2x5uM1 TRP 252 HE1 -0.01 -0.05 -0.06 -0.04 10.20 10.05 2x5uM1 TRP 252 HE3 -0.06 0.02 -0.03 -0.04 7.59 7.48 2x5uM1 TRP 252 HZ2 -0.01 -0.04 -0.04 -0.04 7.44 7.31 2x5uM1 TRP 252 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.02 2x5uM1 TRP 252 HH2 -0.01 -0.04 -0.04 -0.04 7.19 7.07 2x5uM1 THR 253 H -0.15 0.15 -0.28 -0.55 8.28 7.45 2x5uM1 THR 253 HA -0.12 0.09 0.66 -0.75 4.39 4.27 2x5uM1 THR 253 HB -0.35 -0.06 0.27 -0.04 4.32 4.13 2x5uM1 THR 253 HG23 -0.18 -0.02 -0.07 -0.04 1.22 0.91 2x5uM1 ILE 254 H -0.04 0.68 0.24 -0.55 8.25 8.57 2x5uM1 ILE 254 HA 0.01 0.20 0.76 -0.75 4.18 4.40 2x5uM1 ILE 254 HB -0.12 -0.04 0.12 -0.04 1.89 1.81 2x5uM1 ILE 254 HG12 0.07 -0.04 0.17 -0.04 1.49 1.64 2x5uM1 ILE 254 HG13 -0.36 0.06 0.02 -0.04 1.21 0.89 2x5uM1 ILE 254 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 2x5uM1 ILE 254 HD13 -0.83 -0.04 -0.00 -0.04 0.88 -0.03 2x5uM1 GLY 255 H 0.02 0.22 -0.08 -0.55 8.43 8.05 2x5uM1 GLY 255 HA2 0.11 0.19 0.33 -0.51 4.01 4.13 2x5uM1 GLY 255 HA3 0.14 0.11 0.52 -0.51 4.01 4.27 2x5uM1 PHE 256 H -0.17 0.21 -0.31 -0.55 8.34 7.52 2x5uM1 PHE 256 HA 0.06 0.14 0.65 -0.75 4.62 4.72 2x5uM1 PHE 256 HB2 0.05 -0.03 0.08 -0.04 3.15 3.20 2x5uM1 PHE 256 HB3 0.04 0.07 -0.10 -0.04 3.06 3.04 2x5uM1 PHE 256 HD2 0.00 0.06 -0.20 -0.04 7.28 7.10 2x5uM1 PHE 256 HE2 -0.19 0.00 -0.08 -0.04 7.38 7.08 2x5uM1 PHE 256 HZ -0.16 -0.01 -0.05 -0.04 7.32 7.05 2x5uM1 ASN 257 H 0.18 0.24 0.15 -0.55 8.53 8.55 2x5uM1 ASN 257 HA -0.16 0.14 0.76 -0.75 4.76 4.75 2x5uM1 ASN 257 HB2 0.05 -0.03 0.19 -0.04 2.88 3.05 2x5uM1 ASN 257 HB3 0.05 0.02 -0.19 -0.04 2.79 2.62 2x5uM1 ASN 257 HD21 0.06 -0.07 -0.14 -0.04 7.03 6.83 2x5uM1 ASN 257 HD22 0.06 0.34 -0.25 -0.04 7.74 7.85 2x5uM1 ALA 258 H -0.08 0.13 0.13 -0.55 8.40 8.04 2x5uM1 ALA 258 HA 0.14 0.20 0.85 -0.75 4.34 4.77 2x5uM1 ALA 258 HB3 0.03 -0.02 0.01 -0.04 1.41 1.40 2x5uM1 THR 259 H 0.10 0.06 0.18 -0.55 8.28 8.07 2x5uM1 THR 259 HA 0.06 0.31 0.85 -0.75 4.39 4.86 2x5uM1 THR 259 HB 0.05 0.05 0.19 -0.04 4.32 4.56 2x5uM1 THR 259 HG23 0.05 0.06 0.02 -0.04 1.22 1.31 2x5uM1 ILE 260 H 0.07 0.26 0.13 -0.55 8.25 8.15 2x5uM1 ILE 260 HA 0.14 0.11 0.34 -0.75 4.18 4.02 2x5uM1 ILE 260 HB 0.09 0.02 0.08 -0.04 1.89 2.05 2x5uM1 ILE 260 HG12 0.10 0.05 -0.02 -0.04 1.49 1.59 2x5uM1 ILE 260 HG13 0.17 -0.01 -0.05 -0.04 1.21 1.28 2x5uM1 ILE 260 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 2x5uM1 ILE 260 HD13 0.26 0.00 0.00 -0.04 0.88 1.10 2x5uM1 GLU 261 H 0.06 0.07 -0.20 -0.55 8.60 7.98 2x5uM1 GLU 261 HA 0.03 0.18 0.66 -0.75 4.29 4.41 2x5uM1 GLU 261 HB2 -0.00 0.05 0.09 -0.04 2.09 2.18 2x5uM1 GLU 261 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 2x5uM1 GLU 261 HG2 -0.04 -0.04 -0.11 -0.04 2.34 2.11 2x5uM1 GLU 261 HG3 -0.07 0.03 0.04 -0.04 2.34 2.30 2x5uM1 SER 262 H 0.08 0.07 -0.14 -0.55 8.46 7.93 2x5uM1 SER 262 HA 0.05 0.10 0.32 -0.75 4.49 4.21 2x5uM1 SER 262 HB2 0.11 0.08 0.12 -0.04 3.95 4.21 2x5uM1 SER 262 HB3 0.06 0.05 0.12 -0.04 3.93 4.12 2x5uM1 VAL 263 H 0.11 0.45 -0.21 -0.55 8.24 8.04 2x5uM1 VAL 263 HA 0.18 0.07 0.59 -0.75 4.13 4.22 2x5uM1 VAL 263 HB -0.07 0.02 0.03 -0.04 2.12 2.06 2x5uM1 VAL 263 HG13 -0.26 0.04 -0.13 -0.04 0.97 0.58 2x5uM1 VAL 263 HG23 -0.29 0.01 0.03 -0.04 0.95 0.66 2x5uM1 HIS 264 H 0.14 0.34 -0.31 -0.55 8.41 8.03 2x5uM1 HIS 264 HA -0.10 0.11 0.69 -0.75 4.63 4.57 2x5uM1 HIS 264 HB2 -0.06 0.20 0.13 -0.04 3.26 3.50 2x5uM1 HIS 264 HB3 -0.05 -0.04 0.09 -0.04 3.20 3.16 2x5uM1 HIS 264 HD2 -0.07 -0.01 0.01 -0.04 6.97 6.86 2x5uM1 HIS 264 HE1 0.15 -0.02 0.03 -0.04 7.75 7.86 2x5uM1 ARG 265 H 0.10 0.15 -0.31 -0.55 8.46 7.84 2x5uM1 ARG 265 HA 0.13 0.08 0.73 -0.75 4.34 4.53 2x5uM1 ARG 265 HB2 -0.02 0.12 0.21 -0.04 1.90 2.17 2x5uM1 ARG 265 HB3 -0.07 0.01 0.02 -0.04 1.80 1.71 2x5uM1 ARG 265 HG2 -0.12 -0.01 0.02 -0.04 1.67 1.52 2x5uM1 ARG 265 HG3 -0.06 0.05 -0.03 -0.04 1.67 1.59 2x5uM1 ARG 265 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.08 2x5uM1 ARG 265 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.09 2x5uM1 TRP 266 H 0.24 0.44 0.02 -0.55 7.97 8.12 2x5uM1 TRP 266 HA 0.09 0.07 0.52 -0.75 4.62 4.55 2x5uM1 TRP 266 HB2 -0.16 0.02 0.22 -0.04 3.23 3.27 2x5uM1 TRP 266 HB3 -0.28 0.02 -0.02 -0.04 3.23 2.91 2x5uM1 TRP 266 HD1 -0.06 -0.00 -0.17 -0.04 7.22 6.95 2x5uM1 TRP 266 HE1 0.01 -0.02 -0.07 -0.04 10.20 10.09 2x5uM1 TRP 266 HE3 -0.29 -0.03 0.03 -0.04 7.59 7.26 2x5uM1 TRP 266 HZ2 0.04 0.02 -0.05 -0.04 7.44 7.41 2x5uM1 TRP 266 HZ3 0.34 0.02 -0.01 -0.04 7.13 7.43 2x5uM1 TRP 266 HH2 0.07 0.03 -0.03 -0.04 7.19 7.22 2x5uM1 GLY 267 H 0.11 0.36 -0.29 -0.55 8.43 8.06 2x5uM1 GLY 267 HA2 0.08 0.08 0.44 -0.51 4.01 4.10 2x5uM1 GLY 267 HA3 -0.04 0.11 0.24 -0.51 4.01 3.82 2x5uM1 TRP 268 H 0.35 0.33 -0.31 -0.55 7.97 7.79 2x5uM1 TRP 268 HA 0.09 0.04 0.51 -0.75 4.62 4.50 2x5uM1 TRP 268 HB2 0.08 0.16 0.19 -0.04 3.23 3.62 2x5uM1 TRP 268 HB3 0.11 0.02 0.17 -0.04 3.23 3.50 2x5uM1 TRP 268 HD1 0.12 -0.01 -0.01 -0.04 7.22 7.28 2x5uM1 TRP 268 HE1 0.24 0.35 0.01 -0.04 10.20 10.75 2x5uM1 TRP 268 HE3 0.18 0.08 -0.20 -0.04 7.59 7.61 2x5uM1 TRP 268 HZ2 0.30 -0.03 -0.00 -0.04 7.44 7.66 2x5uM1 TRP 268 HZ3 0.15 0.02 -0.05 -0.04 7.13 7.21 2x5uM1 TRP 268 HH2 0.11 0.01 -0.05 -0.04 7.19 7.22 2x5uM1 PHE 269 H 0.55 0.47 -0.27 -0.55 8.34 8.55 2x5uM1 PHE 269 HA 0.03 0.01 0.45 -0.75 4.62 4.36 2x5uM1 PHE 269 HB2 0.22 0.07 0.14 -0.04 3.15 3.53 2x5uM1 PHE 269 HB3 0.28 0.10 0.17 -0.04 3.06 3.57 2x5uM1 PHE 269 HD2 0.30 0.01 -0.03 -0.04 7.28 7.53 2x5uM1 PHE 269 HE2 0.07 0.01 -0.04 -0.04 7.38 7.37 2x5uM1 PHE 269 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 2x5uM1 PHE 270 H 0.62 0.51 -0.12 -0.55 8.34 8.79 2x5uM1 PHE 270 HA -0.13 -0.00 0.29 -0.75 4.62 4.03 2x5uM1 PHE 270 HB2 0.22 0.10 0.17 -0.04 3.15 3.60 2x5uM1 PHE 270 HB3 0.21 0.02 -0.04 -0.04 3.06 3.22 2x5uM1 PHE 270 HD2 0.47 -0.06 -0.00 -0.04 7.28 7.65 2x5uM1 PHE 270 HE2 0.48 -0.01 0.02 -0.04 7.38 7.83 2x5uM1 PHE 270 HZ 0.44 0.01 -0.01 -0.04 7.32 7.72 2x5uM1 SER 271 H 0.06 0.36 -0.46 -0.55 8.46 7.88 2x5uM1 SER 271 HA -0.00 0.06 0.56 -0.75 4.49 4.36 2x5uM1 SER 271 HB2 0.02 0.10 0.14 -0.04 3.95 4.17 2x5uM1 SER 271 HB3 -0.14 0.05 0.19 -0.04 3.93 3.99 2x5uM1 LEU 272 H -0.40 0.56 0.04 -0.55 8.37 8.02 2x5uM1 LEU 272 HA -0.30 -0.01 0.45 -0.75 4.35 3.73 2x5uM1 LEU 272 HB2 -0.92 0.05 0.21 -0.04 1.64 0.94 2x5uM1 LEU 272 HB3 -0.59 0.15 0.23 -0.04 1.64 1.38 2x5uM1 LEU 272 HG -0.30 -0.07 -0.06 -0.04 1.64 1.16 2x5uM1 LEU 272 HD13 -0.36 -0.02 0.02 -0.04 0.93 0.53 2x5uM1 LEU 272 HD23 -0.30 -0.01 -0.03 -0.04 0.89 0.52 2x5uM1 MET 273 H -0.65 0.64 -0.27 -0.55 8.47 7.64 2x5uM1 MET 273 HA -0.57 -0.06 0.33 -0.75 4.52 3.48 2x5uM1 MET 273 HB2 -1.71 0.12 0.03 -0.04 2.15 0.54 2x5uM1 MET 273 HB3 -2.17 -0.03 -0.05 -0.04 2.03 -0.26 2x5uM1 MET 273 HG2 -1.57 0.10 -0.02 -0.04 2.63 1.11 2x5uM1 MET 273 HG3 -1.70 -0.01 -0.07 -0.04 2.56 0.74 2x5uM1 MET 273 HE3 -0.28 0.00 -0.04 -0.04 2.10 1.75 2x5uM1 VAL 274 H -0.34 0.45 -0.22 -0.55 8.24 7.58 2x5uM1 VAL 274 HA -0.04 0.02 0.54 -0.75 4.13 3.90 2x5uM1 VAL 274 HB -0.09 0.22 0.19 -0.04 2.12 2.40 2x5uM1 VAL 274 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 2x5uM1 VAL 274 HG23 0.05 0.08 0.05 -0.04 0.95 1.08 2x5uM1 MET 275 H -0.17 0.37 -0.22 -0.55 8.47 7.91 2x5uM1 MET 275 HA -0.24 0.04 0.44 -0.75 4.52 4.00 2x5uM1 MET 275 HB2 -0.07 0.14 0.05 -0.04 2.15 2.23 2x5uM1 MET 275 HB3 0.03 0.07 -0.16 -0.04 2.03 1.93 2x5uM1 MET 275 HG2 -0.06 0.02 -0.01 -0.04 2.63 2.54 2x5uM1 MET 275 HG3 0.02 -0.03 -0.05 -0.04 2.56 2.46 2x5uM1 MET 275 HE3 -0.26 0.01 -0.08 -0.04 2.10 1.72 2x5uM1 VAL 276 H -0.17 0.46 0.03 -0.55 8.24 8.01 2x5uM1 VAL 276 HA 0.03 0.04 0.48 -0.75 4.13 3.93 2x5uM1 VAL 276 HB -0.22 0.00 0.11 -0.04 2.12 1.97 2x5uM1 VAL 276 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 2x5uM1 VAL 276 HG23 -0.13 0.07 -0.01 -0.04 0.95 0.84 2x5uM1 SER 277 H -0.11 0.79 0.01 -0.55 8.46 8.60 2x5uM1 SER 277 HA 0.19 -0.03 0.43 -0.75 4.49 4.33 2x5uM1 SER 277 HB2 0.08 0.10 0.10 -0.04 3.95 4.20 2x5uM1 SER 277 HB3 0.24 -0.00 0.04 -0.04 3.93 4.16 2x5uM1 ALA 278 H -0.06 0.48 -0.19 -0.55 8.40 8.08 2x5uM1 ALA 278 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 2x5uM1 ALA 278 HB3 -0.58 0.03 0.14 -0.04 1.41 0.97 2x5uM1 SER 279 H 0.07 0.69 -0.07 -0.55 8.46 8.60 2x5uM1 SER 279 HA 0.25 -0.01 0.45 -0.75 4.49 4.43 2x5uM1 SER 279 HB2 0.21 0.10 0.20 -0.04 3.95 4.42 2x5uM1 SER 279 HB3 0.25 -0.06 -0.00 -0.04 3.93 4.07 2x5uM1 VAL 280 H 0.05 0.59 -0.13 -0.55 8.24 8.20 2x5uM1 VAL 280 HA -0.08 0.02 0.41 -0.75 4.13 3.72 2x5uM1 VAL 280 HB -0.08 0.08 0.15 -0.04 2.12 2.23 2x5uM1 VAL 280 HG13 -0.62 -0.02 -0.10 -0.04 0.97 0.19 2x5uM1 VAL 280 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 2x5uM1 GLY 281 H -0.04 0.55 -0.13 -0.55 8.43 8.26 2x5uM1 GLY 281 HA2 -0.42 -0.04 0.37 -0.51 4.01 3.40 2x5uM1 GLY 281 HA3 -0.06 -0.01 0.26 -0.51 4.01 3.68 2x5uM1 ILE 282 H 0.08 0.49 -0.13 -0.55 8.25 8.14 2x5uM1 ILE 282 HA 0.16 0.05 0.55 -0.75 4.18 4.18 2x5uM1 ILE 282 HB 0.10 0.09 0.15 -0.04 1.89 2.18 2x5uM1 ILE 282 HG12 0.36 0.13 0.06 -0.04 1.49 2.00 2x5uM1 ILE 282 HG13 0.20 -0.04 -0.01 -0.04 1.21 1.32 2x5uM1 ILE 282 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.65 2x5uM1 ILE 282 HD13 0.37 -0.01 -0.03 -0.04 0.88 1.17 2x5uM1 LEU 283 H -0.01 0.52 -0.05 -0.55 8.37 8.28 2x5uM1 LEU 283 HA -0.01 0.02 0.37 -0.75 4.35 3.98 2x5uM1 LEU 283 HB2 -0.05 0.08 0.19 -0.04 1.64 1.83 2x5uM1 LEU 283 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 2x5uM1 LEU 283 HG -0.03 0.09 0.08 -0.04 1.64 1.74 2x5uM1 LEU 283 HD13 0.14 -0.04 -0.06 -0.04 0.93 0.92 2x5uM1 LEU 283 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2x5uM1 LEU 284 H -0.11 0.33 -0.41 -0.55 8.37 7.64 2x5uM1 LEU 284 HA -0.01 0.05 0.58 -0.75 4.35 4.21 2x5uM1 LEU 284 HB2 -0.14 0.08 0.09 -0.04 1.64 1.63 2x5uM1 LEU 284 HB3 -0.05 -0.11 0.04 -0.04 1.64 1.48 2x5uM1 LEU 284 HG -0.32 0.13 -0.00 -0.04 1.64 1.41 2x5uM1 LEU 284 HD13 -1.21 -0.04 -0.07 -0.04 0.93 -0.42 2x5uM1 LEU 284 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2x5uM1 THR 285 H 0.05 0.38 -0.22 -0.55 8.28 7.95 2x5uM1 THR 285 HA -0.11 0.01 0.59 -0.75 4.39 4.13 2x5uM1 THR 285 HB 0.05 0.12 0.27 -0.04 4.32 4.72 2x5uM1 THR 285 HG23 -0.58 -0.01 -0.08 -0.04 1.22 0.51 2x5uM1 GLY 286 H -0.23 0.67 0.30 -0.55 8.43 8.62 2x5uM1 GLY 286 HA2 0.08 0.01 0.37 -0.51 4.01 3.95 2x5uM1 GLY 286 HA3 -0.02 0.13 0.52 -0.51 4.01 4.13 2x5uM1 THR 287 H -0.19 0.32 -0.79 -0.55 8.28 7.08 2x5uM1 THR 287 HA -0.30 0.12 0.56 -0.75 4.39 4.01 2x5uM1 THR 287 HB -0.74 0.01 0.06 -0.04 4.32 3.61 2x5uM1 THR 287 HG23 -1.13 -0.02 -0.05 -0.04 1.22 -0.02 2x5uM1 PHE 288 H -0.21 0.41 0.07 -0.55 8.34 8.06 2x5uM1 PHE 288 HA -0.07 0.21 0.91 -0.75 4.62 4.92 2x5uM1 PHE 288 HB2 -0.13 0.05 0.09 -0.04 3.15 3.12 2x5uM1 PHE 288 HB3 -0.06 -0.06 0.08 -0.04 3.06 2.97 2x5uM1 PHE 288 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.18 2x5uM1 PHE 288 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 2x5uM1 PHE 288 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.19 2x5uM1 VAL 289 H -0.22 0.34 0.20 -0.55 8.24 8.01 2x5uM1 VAL 289 HA -0.28 0.15 0.81 -0.75 4.13 4.05 2x5uM1 VAL 289 HB -1.49 0.02 -0.02 -0.04 2.12 0.59 2x5uM1 VAL 289 HG13 -1.48 -0.02 -0.20 -0.04 0.97 -0.77 2x5uM1 VAL 289 HG23 -0.96 0.01 -0.15 -0.04 0.95 -0.19 2x5uM1 ASP 290 H -0.19 0.05 0.09 -0.55 8.40 7.81 2x5uM1 ASP 290 HA 0.07 0.21 0.84 -0.75 4.63 4.99 2x5uM1 ASP 290 HB2 -0.03 0.02 -0.03 -0.04 2.71 2.62 2x5uM1 ASP 290 HB3 -0.02 -0.03 0.00 -0.04 2.70 2.61 2x5uM1 ASN 291 H -0.10 0.02 0.04 -0.55 8.53 7.94 2x5uM1 ASN 291 HA 0.08 0.29 0.55 -0.75 4.76 4.92 2x5uM1 ASN 291 HB2 0.03 0.17 -0.11 -0.04 2.88 2.93 2x5uM1 ASN 291 HB3 0.06 -0.07 0.16 -0.04 2.79 2.89 2x5uM1 ASN 291 HD21 0.10 0.01 0.03 -0.04 7.03 7.13 2x5uM1 ASN 291 HD22 0.05 0.09 0.02 -0.04 7.74 7.85 2x5uM1 TRP 292 H 0.28 0.71 0.04 -0.55 7.97 8.46 2x5uM1 TRP 292 HA 0.23 -0.03 0.24 -0.75 4.62 4.31 2x5uM1 TRP 292 HB2 0.19 0.29 -0.02 -0.04 3.23 3.64 2x5uM1 TRP 292 HB3 0.21 0.02 -0.49 -0.04 3.23 2.93 2x5uM1 TRP 292 HD1 0.08 0.30 -0.04 -0.04 7.22 7.52 2x5uM1 TRP 292 HE1 -0.20 0.05 -0.02 -0.04 10.20 9.99 2x5uM1 TRP 292 HE3 -0.15 0.11 0.10 -0.04 7.59 7.60 2x5uM1 TRP 292 HZ2 -0.28 0.13 -0.09 -0.04 7.44 7.16 2x5uM1 TRP 292 HZ3 -1.01 0.01 0.04 -0.04 7.13 6.13 2x5uM1 TRP 292 HH2 -0.44 0.01 -0.03 -0.04 7.19 6.69 2x5uM1 TYR 293 H 0.42 0.30 -0.08 -0.55 8.29 8.38 2x5uM1 TYR 293 HA -0.07 0.09 0.57 -0.75 4.56 4.40 2x5uM1 TYR 293 HB2 0.02 0.10 0.08 -0.04 3.06 3.21 2x5uM1 TYR 293 HB3 0.04 -0.06 0.09 -0.04 2.98 3.01 2x5uM1 TYR 293 HD2 -0.64 -0.01 -0.05 -0.04 7.15 6.41 2x5uM1 TYR 293 HE2 -0.15 0.04 -0.04 -0.04 6.85 6.66 2x5uM1 LEU 294 H 0.18 0.16 -0.09 -0.55 8.37 8.08 2x5uM1 LEU 294 HA -0.19 0.07 0.54 -0.75 4.35 4.01 2x5uM1 LEU 294 HB2 0.07 0.07 0.13 -0.04 1.64 1.87 2x5uM1 LEU 294 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 2x5uM1 LEU 294 HG 0.19 -0.05 0.04 -0.04 1.64 1.78 2x5uM1 LEU 294 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 2x5uM1 LEU 294 HD23 0.06 0.01 -0.01 -0.04 0.89 0.90 2x5uM1 TRP 295 H 0.29 0.58 -0.10 -0.55 7.97 8.19 2x5uM1 TRP 295 HA -0.02 0.04 0.60 -0.75 4.62 4.49 2x5uM1 TRP 295 HB2 -0.09 -0.07 0.04 -0.04 3.23 3.08 2x5uM1 TRP 295 HB3 0.21 0.19 0.10 -0.04 3.23 3.70 2x5uM1 TRP 295 HD1 0.01 -0.00 0.07 -0.04 7.22 7.25 2x5uM1 TRP 295 HE1 0.23 0.02 0.03 -0.04 10.20 10.43 2x5uM1 TRP 295 HE3 0.46 0.18 -0.14 -0.04 7.59 8.05 2x5uM1 TRP 295 HZ2 0.12 -0.00 0.01 -0.04 7.44 7.53 2x5uM1 TRP 295 HZ3 0.24 0.01 0.01 -0.04 7.13 7.35 2x5uM1 TRP 295 HH2 0.14 -0.02 0.01 -0.04 7.19 7.28 2x5uM1 CYS 296 H 0.26 0.40 -0.29 -0.55 8.50 8.33 2x5uM1 CYS 296 HA 0.06 0.07 0.62 -0.75 4.58 4.58 2x5uM1 CYS 296 HB2 -0.02 0.19 0.26 -0.04 2.97 3.37 2x5uM1 CYS 296 HB3 0.17 -0.18 0.08 -0.04 2.97 3.00 2x5uM1 VAL 297 H -0.26 0.41 -0.02 -0.55 8.24 7.82 2x5uM1 VAL 297 HA -0.21 0.05 0.45 -0.75 4.13 3.66 2x5uM1 VAL 297 HB -0.27 0.00 0.20 -0.04 2.12 2.01 2x5uM1 VAL 297 HG13 -0.14 0.00 -0.06 -0.04 0.97 0.73 2x5uM1 VAL 297 HG23 -0.69 0.06 0.01 -0.04 0.95 0.29 2x5uM1 LYS 298 H -0.23 0.42 -0.29 -0.55 8.42 7.77 2x5uM1 LYS 298 HA -0.23 0.04 0.49 -0.75 4.32 3.87 2x5uM1 LYS 298 HB2 -0.27 0.12 0.20 -0.04 1.87 1.88 2x5uM1 LYS 298 HB3 -0.71 0.05 0.18 -0.04 1.79 1.26 2x5uM1 LYS 298 HG2 -0.47 -0.00 -0.06 -0.04 1.46 0.88 2x5uM1 LYS 298 HG3 -0.23 -0.03 0.06 -0.04 1.46 1.22 2x5uM1 LYS 298 HD2 -0.16 -0.02 0.03 -0.04 1.69 1.50 2x5uM1 LYS 298 HD3 -0.37 0.01 0.04 -0.04 1.68 1.33 2x5uM1 LYS 298 HE2 -0.21 -0.00 -0.00 -0.04 2.99 2.73 2x5uM1 LYS 298 HE3 -0.11 -0.02 0.01 -0.04 2.99 2.83 2x5uM1 HIS 299 H -0.50 0.40 -0.08 -0.55 8.41 7.68 2x5uM1 HIS 299 HA -0.22 0.08 0.49 -0.75 4.63 4.23 2x5uM1 HIS 299 HB2 -0.54 0.03 0.15 -0.04 3.26 2.87 2x5uM1 HIS 299 HB3 -0.30 -0.04 0.19 -0.04 3.20 3.01 2x5uM1 HIS 299 HD2 -2.44 0.20 0.13 -0.04 6.97 4.82 2x5uM1 HIS 299 HE1 -0.13 -0.03 0.00 -0.04 7.75 7.56 2x5uM1 GLY 300 H -0.15 0.18 -1.18 -0.55 8.43 6.74 2x5uM1 GLY 300 HA2 -0.08 0.07 0.22 -0.51 4.01 3.71 2x5uM1 GLY 300 HA3 -0.06 -0.04 0.19 -0.51 4.01 3.59 2x5uM1 ALA 301 H -0.05 0.58 -0.11 -0.55 8.40 8.27 2x5uM1 ALA 301 HA 0.00 0.11 0.58 -0.75 4.34 4.28 2x5uM1 ALA 301 HB3 0.07 -0.03 0.04 -0.04 1.41 1.44 2x5uM1 ALA 302 H -0.03 0.09 -0.22 -0.55 8.40 7.69 2x5uM1 ALA 302 HA 0.29 0.04 0.26 -0.75 4.34 4.18 2x5uM1 ALA 302 HB3 -0.22 -0.01 -0.01 -0.04 1.41 1.13 2x5uM1 PRO 303 HA -0.09 0.10 0.50 -0.51 4.44 4.44 2x5uM1 PRO 303 HB2 -0.38 0.01 -0.06 -0.04 2.28 1.81 2x5uM1 PRO 303 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 2x5uM1 PRO 303 HG2 0.17 -0.02 0.02 -0.04 2.03 2.15 2x5uM1 PRO 303 HG3 0.14 0.01 0.05 -0.04 2.03 2.18 2x5uM1 PRO 303 HD2 0.46 0.01 0.18 -0.04 3.68 4.28 2x5uM1 PRO 303 HD3 0.19 0.19 0.16 -0.04 3.65 4.15 2x5uM1 ASP 304 H -0.24 0.19 0.17 -0.55 8.40 7.97 2x5uM1 ASP 304 HA -0.18 0.16 0.93 -0.75 4.63 4.78 2x5uM1 ASP 304 HB2 -0.07 0.07 -0.09 -0.04 2.71 2.58 2x5uM1 ASP 304 HB3 -0.08 -0.04 0.01 -0.04 2.70 2.55 2x5uM1 TYR 305 H 0.05 0.21 0.14 -0.55 8.29 8.14 2x5uM1 TYR 305 HA 0.04 0.19 0.91 -0.75 4.56 4.94 2x5uM1 TYR 305 HB2 0.05 0.01 0.03 -0.04 3.06 3.11 2x5uM1 TYR 305 HB3 0.04 0.03 0.07 -0.04 2.98 3.08 2x5uM1 TYR 305 HD2 0.05 0.02 -0.04 -0.04 7.15 7.13 2x5uM1 TYR 305 HE2 0.07 0.00 -0.09 -0.04 6.85 6.80 2x5uM1 PRO 306 HA 0.07 0.08 0.53 -0.51 4.44 4.61 2x5uM1 PRO 306 HB2 0.08 0.08 -0.10 -0.04 2.28 2.30 2x5uM1 PRO 306 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 2x5uM1 PRO 306 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 2x5uM1 PRO 306 HG3 0.06 0.04 0.03 -0.04 2.03 2.12 2x5uM1 PRO 306 HD2 0.16 0.08 0.15 -0.04 3.68 4.02 2x5uM1 PRO 306 HD3 0.12 0.18 0.21 -0.04 3.65 4.11 2x5uM1 ALA 307 H 0.06 0.09 0.12 -0.55 8.40 8.12 2x5uM1 ALA 307 HA 0.09 0.07 0.65 -0.75 4.34 4.39 2x5uM1 ALA 307 HB3 0.04 0.11 0.05 -0.04 1.41 1.57 2x5uM1 TYR 308 H 0.18 0.11 0.15 -0.55 8.29 8.17 2x5uM1 TYR 308 HA 0.01 0.11 0.71 -0.75 4.56 4.64 2x5uM1 TYR 308 HB2 0.00 0.03 0.08 -0.04 3.06 3.14 2x5uM1 TYR 308 HB3 0.00 -0.10 0.17 -0.04 2.98 3.01 2x5uM1 TYR 308 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 2x5uM1 TYR 308 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 2x5uM1 LEU 309 H 0.20 0.02 0.09 -0.55 8.37 8.14 2x5uM1 LEU 309 HA -0.02 0.16 0.69 -0.75 4.35 4.42 2x5uM1 LEU 309 HB2 0.08 -0.03 0.04 -0.04 1.64 1.69 2x5uM1 LEU 309 HB3 0.04 0.10 0.07 -0.04 1.64 1.81 2x5uM1 LEU 309 HG 0.26 -0.08 0.01 -0.04 1.64 1.79 2x5uM1 LEU 309 HD13 0.07 0.00 0.01 -0.04 0.93 0.97 2x5uM1 LEU 309 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 2x5uM1 PRO 310 HA 0.00 0.02 0.24 -0.51 4.44 4.19 2x5uM1 PRO 310 HB2 0.00 0.09 -0.07 -0.04 2.28 2.26 2x5uM1 PRO 310 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 2x5uM1 PRO 310 HG2 -0.01 0.03 0.05 -0.04 2.03 2.07 2x5uM1 PRO 310 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 2x5uM1 PRO 310 HD2 0.01 0.09 0.12 -0.04 3.68 3.86 2x5uM1 PRO 310 HD3 -0.01 0.10 0.21 -0.04 3.65 3.91 2x5uM1 ALA 311 H 0.01 0.06 0.13 -0.55 8.40 8.06 2x5uM1 ALA 311 HA 0.02 0.02 0.43 -0.75 4.34 4.06 2x5uM1 ALA 311 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2x5uM1 THR 312 H 0.02 0.11 0.14 -0.55 8.28 7.99 2x5uM1 THR 312 HA 0.01 0.22 0.82 -0.75 4.39 4.68 2x5uM1 THR 312 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 2x5uM1 THR 312 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 2x5uM1 PRO 313 HA 0.01 0.00 0.43 -0.51 4.44 4.38 2x5uM1 PRO 313 HB2 0.00 0.00 -0.13 -0.04 2.28 2.11 2x5uM1 PRO 313 HB3 0.00 0.02 0.01 -0.04 2.02 2.02 2x5uM1 PRO 313 HG2 0.00 0.03 0.04 -0.04 2.03 2.05 2x5uM1 PRO 313 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 2x5uM1 PRO 313 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 2x5uM1 PRO 313 HD3 0.01 0.40 0.22 -0.04 3.65 4.23 2x5uM1 ASP 314 H 0.00 0.11 0.14 -0.55 8.40 8.10 2x5uM1 ASP 314 HA 0.00 0.16 0.60 -0.75 4.63 4.64 2x5uM1 ASP 314 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 2x5uM1 ASP 314 HB3 0.00 -0.01 0.19 -0.04 2.70 2.84 2x5uM1 PRO 315 HA -0.00 0.04 0.27 -0.51 4.44 4.24 2x5uM1 PRO 315 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.29 2x5uM1 PRO 315 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 2x5uM1 PRO 315 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2x5uM1 PRO 315 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2x5uM1 PRO 315 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 2x5uM1 PRO 315 HD3 0.00 0.42 0.32 -0.04 3.65 4.35 2x5uM1 ALA 316 H -0.00 0.06 -0.46 -0.55 8.40 7.45 2x5uM1 ALA 316 HA -0.00 0.22 0.50 -0.75 4.34 4.30 2x5uM1 ALA 316 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2x5uM1 SER 317 H -0.00 0.23 -0.44 -0.55 8.46 7.70 2x5uM1 SER 317 HA -0.00 0.16 0.83 -0.75 4.49 4.72 2x5uM1 SER 317 HB2 -0.00 0.07 0.02 -0.04 3.95 4.00 2x5uM1 SER 317 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.89 2x5uM1 LEU 318 H -0.00 0.07 -0.09 -0.55 8.37 7.80 2x5uM1 LEU 318 HA -0.00 0.04 0.45 -0.75 4.35 4.08 2x5uM1 LEU 318 HB2 -0.00 0.16 0.10 -0.04 1.64 1.85 2x5uM1 LEU 318 HB3 -0.00 0.05 0.01 -0.04 1.64 1.66 2x5uM1 LEU 318 HG -0.00 -0.07 -0.03 -0.04 1.64 1.50 2x5uM1 LEU 318 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2x5uM1 LEU 318 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2x5uM1 PRO 319 HA -0.00 0.05 0.40 -0.51 4.44 4.38 2x5uM1 PRO 319 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 2x5uM1 PRO 319 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2x5uM1 PRO 319 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 2x5uM1 PRO 319 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2x5uM1 PRO 319 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 2x5uM1 PRO 319 HD3 -0.00 0.13 0.22 -0.04 3.65 3.95 2x5uM1 GLY 320 H -0.00 0.14 0.17 -0.55 8.43 8.19 2x5uM1 GLY 320 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 2x5uM1 GLY 320 HA3 -0.00 0.02 0.36 -0.51 4.01 3.88 2x5uM1 ALA 321 H -0.00 0.29 -0.28 -0.55 8.40 7.87 2x5uM1 ALA 321 HA -0.00 0.09 0.72 -0.75 4.34 4.39 2x5uM1 ALA 321 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 2x5uM1 PRO 322 HA -0.00 0.00 0.29 -0.51 4.44 4.22 2x5uM1 PRO 322 HB2 -0.00 0.08 -0.05 -0.04 2.28 2.27 2x5uM1 PRO 322 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 2x5uM1 PRO 322 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2x5uM1 PRO 322 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2x5uM1 PRO 322 HD2 -0.00 0.08 0.15 -0.04 3.68 3.87 2x5uM1 PRO 322 HD3 -0.00 0.19 0.25 -0.04 3.65 4.05 2x5uM1 LYS 323 H -0.00 0.04 0.06 -0.55 8.42 7.96 2x5uM1 LYS 323 HA -0.01 0.22 0.38 -0.75 4.32 4.15 2x5uM1 LYS 323 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.90 2x5uM1 LYS 323 HB3 -0.01 0.02 0.08 -0.04 1.79 1.83 2x5uM1 LYS 323 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 2x5uM1 LYS 323 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2x5uM1 LYS 323 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2x5uM1 LYS 323 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 2x5uM1 LYS 323 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2x5uM1 LYS 323 HE3 -0.01 0.09 -0.00 -0.04 2.99 3.03