============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. PHE 10 1.000 25.337 40.233 29.410 -99.200 -91.000 HIS 30 0.900 39.817 48.680 18.229 -99.200 -91.000 PHE 33 1.000 35.401 42.549 24.605 -99.200 -91.000 PHE 37 1.000 38.501 45.192 34.064 -99.200 -91.000 HIS 41 0.900 34.760 46.191 36.187 -99.200 -91.000 TYR 45 0.840 41.646 46.544 37.598 -99.200 -91.000 PHE 47 1.000 44.082 47.650 32.131 -99.200 -91.000 TRP 62 1.040 45.477 52.869 28.723 -99.200 -91.000 TRP6 62 1.020 44.237 50.860 28.553 -99.200 -91.000 PHE 70 1.000 45.241 33.376 23.732 -99.200 -91.000 TRP 73 1.040 52.138 34.950 24.467 -99.200 -91.000 TRP6 73 1.020 50.615 35.774 26.088 -99.200 -91.000 PHE 79 1.000 47.953 36.985 31.198 -99.200 -91.000 TYR 88 0.840 32.897 34.204 16.832 -99.200 -91.000 TYR 97 0.840 46.680 26.501 15.461 -99.200 -91.000 PHE 101 1.000 45.207 24.698 20.919 -99.200 -91.000 TRP 104 1.040 41.152 20.254 16.269 -99.200 -91.000 TRP6 104 1.020 41.761 22.488 15.821 -99.200 -91.000 TYR 108 0.840 37.540 22.302 18.935 -99.200 -91.000 TYR 111 0.840 33.281 28.410 19.072 -99.200 -91.000 PHE 114 1.000 42.132 32.382 19.513 -99.200 -91.000 PHE 130 1.000 37.596 34.102 25.243 -99.200 -91.000 TRP 136 1.040 29.916 26.851 23.154 -99.200 -91.000 TRP6 136 1.020 29.782 26.157 25.409 -99.200 -91.000 PHE 142 1.000 32.352 23.210 18.714 -99.200 -91.000 PHE 148 1.000 39.727 22.572 29.026 -99.200 -91.000 TYR 158 0.840 25.555 35.319 31.944 -99.200 -91.000 TYR 159 0.840 19.755 32.418 22.808 -99.200 -91.000 PHE 164 1.000 28.523 38.913 17.219 -99.200 -91.000 PHE 176 1.000 36.274 27.781 33.308 -99.200 -91.000 TRP 186 1.040 23.038 32.903 34.143 -99.200 -91.000 TRP6 186 1.020 22.201 34.201 35.927 -99.200 -91.000 PHE 195 1.000 22.365 42.057 24.895 -99.200 -91.000 TRP 200 1.040 15.502 28.025 30.899 -99.200 -91.000 TRP6 200 1.020 13.977 29.319 29.632 -99.200 -91.000 TYR 203 0.840 20.890 21.933 33.476 -99.200 -91.000 HIS 205 0.900 24.429 17.155 41.116 -99.200 -91.000 TRP 206 1.040 27.101 20.454 31.787 -99.200 -91.000 TRP6 206 1.020 28.935 21.755 31.082 -99.200 -91.000 PHE 213 1.000 18.070 28.812 26.845 -99.200 -91.000 PHE 232 1.000 11.292 4.799 13.542 -99.200 -91.000 HIS 233 0.900 18.752 -0.227 13.393 -99.200 -91.000 PHE 236 1.000 23.421 10.331 8.755 -99.200 -91.000 PHE 243 1.000 21.835 8.911 -5.455 -99.200 -91.000 HIS 246 0.900 24.074 2.477 -9.965 -99.200 -91.000 TRP 270 1.040 2.339 16.934 1.196 -99.200 -91.000 TRP6 270 1.020 2.818 17.825 -0.937 -99.200 -91.000 TYR 273 0.840 6.838 9.832 -3.942 -99.200 -91.000 HIS 277 0.900 12.954 20.226 -6.408 -99.200 -91.000 TRP 281 1.040 16.063 12.898 -14.493 -99.200 -91.000 TRP6 281 1.020 13.734 13.225 -14.328 -99.200 -91.000 PHE 293 1.000 19.031 3.824 3.641 -99.200 -91.000 TYR 294 0.840 18.622 5.370 -1.151 -99.200 -91.000 HIS 298 0.900 13.303 5.075 3.708 -99.200 -91.000 HIS 303 0.900 20.279 16.470 6.588 -99.200 -91.000 TRP 313 1.040 5.317 5.242 4.846 -99.200 -91.000 TRP6 313 1.020 6.522 4.155 6.569 -99.200 -91.000 TYR 318 0.840 9.979 7.947 -6.796 -99.200 -91.000 TRP 320 1.040 14.212 9.875 -0.376 -99.200 -91.000 TRP6 320 1.020 13.003 11.860 0.028 -99.200 -91.000 PHE 324 1.000 19.035 13.519 10.349 -99.200 -91.000 HIS 325 0.900 16.659 8.842 3.704 -99.200 -91.000 TRP 342 1.040 4.569 12.496 18.306 -99.200 -91.000 TRP6 342 1.020 3.665 14.055 19.834 -99.200 -91.000 HIS 351 0.900 10.179 18.234 23.198 -99.200 -91.000 TYR 356 0.840 17.577 20.527 20.978 -99.200 -91.000 PHE 359 1.000 20.880 26.730 21.968 -99.200 -91.000 HIS 362 0.900 22.415 21.752 10.331 -99.200 -91.000 TYR 377 0.840 1.354 9.393 18.252 -99.200 -91.000 PHE 379 1.000 2.558 -1.235 18.953 -99.200 -91.000 HIS 380 0.900 11.797 -2.900 20.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aqjA1 VAL 21 HA -0.46 -0.03 0.17 -0.75 4.13 3.05 1aqjA1 VAL 21 HB -0.29 -0.13 0.15 -0.04 2.12 1.81 1aqjA1 VAL 21 HG13 -0.82 0.00 -0.07 -0.04 0.97 0.05 1aqjA1 VAL 21 HG23 -0.30 0.01 0.04 -0.04 0.95 0.65 1aqjA1 GLU 22 H -0.18 0.05 0.06 -0.55 8.60 7.98 1aqjA1 GLU 22 HA -0.06 -0.09 0.39 -0.75 4.29 3.78 1aqjA1 GLU 22 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 1aqjA1 GLU 22 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 1aqjA1 GLU 22 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1aqjA1 GLU 22 HG3 0.02 0.11 -0.26 -0.04 2.34 2.17 1aqjA1 THR 23 H 0.06 0.02 0.01 -0.55 8.28 7.82 1aqjA1 THR 23 HA 0.43 0.10 0.26 -0.75 4.39 4.43 1aqjA1 THR 23 HB 0.05 -0.02 0.01 -0.04 4.32 4.31 1aqjA1 THR 23 HG23 0.32 0.00 -0.07 -0.04 1.22 1.43 1aqjA1 PRO 24 HA 0.05 0.16 0.54 -0.51 4.44 4.67 1aqjA1 PRO 24 HB2 0.05 -0.21 0.08 -0.04 2.28 2.16 1aqjA1 PRO 24 HB3 0.03 0.03 0.15 -0.04 2.02 2.20 1aqjA1 PRO 24 HG2 -0.01 0.35 0.20 -0.04 2.03 2.53 1aqjA1 PRO 24 HG3 0.10 0.13 0.21 -0.04 2.03 2.43 1aqjA1 PRO 24 HD2 0.02 -0.06 0.15 -0.04 3.68 3.76 1aqjA1 PRO 24 HD3 0.36 0.24 0.10 -0.04 3.65 4.31 1aqjA1 PRO 25 HA -0.02 0.08 0.40 -0.51 4.44 4.39 1aqjA1 PRO 25 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 1aqjA1 PRO 25 HB3 -0.01 0.06 0.14 -0.04 2.02 2.16 1aqjA1 PRO 25 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.08 1aqjA1 PRO 25 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1aqjA1 PRO 25 HD2 0.01 0.12 0.29 -0.04 3.68 4.06 1aqjA1 PRO 25 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 1aqjA1 GLU 26 H 0.01 0.16 -0.18 -0.55 8.60 8.04 1aqjA1 GLU 26 HA 0.02 0.13 0.42 -0.75 4.29 4.10 1aqjA1 GLU 26 HB2 -0.20 -0.04 -0.03 -0.04 2.09 1.79 1aqjA1 GLU 26 HB3 -0.10 0.12 0.03 -0.04 1.99 2.00 1aqjA1 GLU 26 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.21 1aqjA1 GLU 26 HG3 -0.19 0.06 -0.05 -0.04 2.34 2.11 1aqjA1 VAL 27 H 0.12 0.34 -0.37 -0.55 8.24 7.79 1aqjA1 VAL 27 HA 0.34 0.06 0.46 -0.75 4.13 4.24 1aqjA1 VAL 27 HB 0.11 0.14 0.04 -0.04 2.12 2.37 1aqjA1 VAL 27 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1aqjA1 VAL 27 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 1aqjA1 VAL 28 H 0.06 0.46 -0.13 -0.55 8.24 8.08 1aqjA1 VAL 28 HA 0.14 -0.01 0.25 -0.75 4.13 3.76 1aqjA1 VAL 28 HB -0.09 0.12 0.06 -0.04 2.12 2.17 1aqjA1 VAL 28 HG13 -0.42 -0.00 -0.15 -0.04 0.97 0.36 1aqjA1 VAL 28 HG23 -0.32 0.02 -0.13 -0.04 0.95 0.48 1aqjA1 ASP 29 H 0.07 0.54 -0.23 -0.55 8.40 8.24 1aqjA1 ASP 29 HA 0.06 0.04 0.39 -0.75 4.63 4.37 1aqjA1 ASP 29 HB2 0.09 0.04 0.13 -0.04 2.71 2.92 1aqjA1 ASP 29 HB3 0.06 0.00 -0.02 -0.04 2.70 2.71 1aqjA1 PHE 30 H 0.29 0.38 -0.31 -0.55 8.34 8.16 1aqjA1 PHE 30 HA 0.04 0.04 0.43 -0.75 4.62 4.37 1aqjA1 PHE 30 HB2 0.28 -0.02 0.17 -0.04 3.15 3.53 1aqjA1 PHE 30 HB3 0.08 0.14 0.21 -0.04 3.06 3.45 1aqjA1 PHE 30 HD2 -0.09 0.03 -0.05 -0.04 7.28 7.14 1aqjA1 PHE 30 HE2 -0.23 -0.01 -0.14 -0.04 7.38 6.96 1aqjA1 PHE 30 HZ -0.53 -0.03 -0.16 -0.04 7.32 6.56 1aqjA1 MET 31 H 0.14 0.55 -0.11 -0.55 8.47 8.50 1aqjA1 MET 31 HA -0.32 0.04 0.35 -0.75 4.52 3.83 1aqjA1 MET 31 HB2 0.29 0.06 0.02 -0.04 2.15 2.47 1aqjA1 MET 31 HB3 0.06 -0.02 -0.07 -0.04 2.03 1.96 1aqjA1 MET 31 HG2 -0.01 -0.02 -0.12 -0.04 2.63 2.43 1aqjA1 MET 31 HG3 0.15 0.09 -0.05 -0.04 2.56 2.70 1aqjA1 MET 31 HE3 -0.18 0.01 -0.20 -0.04 2.10 1.69 1aqjA1 VAL 32 H 0.10 0.47 -0.31 -0.55 8.24 7.96 1aqjA1 VAL 32 HA 0.19 0.01 0.51 -0.75 4.13 4.09 1aqjA1 VAL 32 HB 0.13 0.10 0.06 -0.04 2.12 2.37 1aqjA1 VAL 32 HG13 0.32 0.01 -0.20 -0.04 0.97 1.06 1aqjA1 VAL 32 HG23 0.23 0.00 -0.08 -0.04 0.95 1.06 1aqjA1 SER 33 H -0.01 0.37 -0.31 -0.55 8.46 7.97 1aqjA1 SER 33 HA 0.08 0.08 0.42 -0.75 4.49 4.32 1aqjA1 SER 33 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.92 1aqjA1 SER 33 HB3 0.02 0.05 0.11 -0.04 3.93 4.06 1aqjA1 LEU 34 H -0.14 0.13 -0.59 -0.55 8.37 7.22 1aqjA1 LEU 34 HA -0.15 0.09 0.73 -0.75 4.35 4.27 1aqjA1 LEU 34 HB2 -0.29 0.10 -0.01 -0.04 1.64 1.41 1aqjA1 LEU 34 HB3 -0.26 -0.07 -0.02 -0.04 1.64 1.25 1aqjA1 LEU 34 HG -0.84 0.22 -0.08 -0.04 1.64 0.90 1aqjA1 LEU 34 HD13 -1.04 -0.05 -0.13 -0.04 0.93 -0.33 1aqjA1 LEU 34 HD23 -0.59 -0.01 -0.09 -0.04 0.89 0.16 1aqjA1 ALA 35 H -0.01 0.10 -0.21 -0.55 8.40 7.73 1aqjA1 ALA 35 HA -0.07 -0.01 0.43 -0.75 4.34 3.93 1aqjA1 ALA 35 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1aqjA1 GLU 36 H -0.10 0.28 0.16 -0.55 8.60 8.40 1aqjA1 GLU 36 HA -0.01 0.08 0.49 -0.75 4.29 4.11 1aqjA1 GLU 36 HB2 0.03 0.18 -0.29 -0.04 2.09 1.97 1aqjA1 GLU 36 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.85 1aqjA1 GLU 36 HG2 0.06 -0.04 -0.11 -0.04 2.34 2.20 1aqjA1 GLU 36 HG3 0.08 0.00 -0.01 -0.04 2.34 2.37 1aqjA1 ALA 37 H 0.09 0.35 0.10 -0.55 8.40 8.39 1aqjA1 ALA 37 HA 0.02 0.14 0.42 -0.75 4.34 4.17 1aqjA1 ALA 37 HB3 -0.09 0.01 -0.13 -0.04 1.41 1.16 1aqjA1 PRO 38 HA 0.12 0.06 0.59 -0.51 4.44 4.70 1aqjA1 PRO 38 HB2 0.05 0.08 0.03 -0.04 2.28 2.40 1aqjA1 PRO 38 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1aqjA1 PRO 38 HG2 0.07 -0.03 0.04 -0.04 2.03 2.06 1aqjA1 PRO 38 HG3 0.04 0.08 0.05 -0.04 2.03 2.17 1aqjA1 PRO 38 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 1aqjA1 PRO 38 HD3 0.05 0.20 0.08 -0.04 3.65 3.93 1aqjA1 ARG 39 H 0.07 0.07 0.17 -0.55 8.46 8.21 1aqjA1 ARG 39 HA -0.13 0.12 0.47 -0.75 4.34 4.05 1aqjA1 ARG 39 HB2 -0.01 -0.01 0.20 -0.04 1.90 2.04 1aqjA1 ARG 39 HB3 -0.02 -0.03 0.15 -0.04 1.80 1.86 1aqjA1 ARG 39 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.55 1aqjA1 ARG 39 HG3 -0.11 0.06 -0.05 -0.04 1.67 1.53 1aqjA1 ARG 39 HD2 -0.24 0.01 0.14 -0.04 3.22 3.09 1aqjA1 ARG 39 HD3 -0.11 0.04 0.11 -0.04 3.22 3.22 1aqjA1 GLY 40 H -0.33 0.92 0.45 -0.55 8.43 8.92 1aqjA1 GLY 40 HA2 -0.09 -0.04 0.16 -0.51 4.01 3.54 1aqjA1 GLY 40 HA3 -0.04 -0.01 0.40 -0.51 4.01 3.85 1aqjA1 GLY 41 H 0.18 0.57 -0.27 -0.55 8.43 8.36 1aqjA1 GLY 41 HA2 0.05 0.01 0.39 -0.51 4.01 3.95 1aqjA1 GLY 41 HA3 0.12 0.08 0.27 -0.51 4.01 3.96 1aqjA1 ARG 42 H 0.03 0.11 0.25 -0.55 8.46 8.29 1aqjA1 ARG 42 HA 0.06 0.20 0.87 -0.75 4.34 4.71 1aqjA1 ARG 42 HB2 -0.02 -0.13 0.30 -0.04 1.90 2.00 1aqjA1 ARG 42 HB3 0.13 0.04 -0.03 -0.04 1.80 1.90 1aqjA1 ARG 42 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1aqjA1 ARG 42 HG3 -0.07 0.00 0.11 -0.04 1.67 1.67 1aqjA1 ARG 42 HD2 -0.54 0.20 -0.01 -0.04 3.22 2.83 1aqjA1 ARG 42 HD3 -0.41 -0.04 -0.07 -0.04 3.22 2.65 1aqjA1 VAL 43 H 0.05 1.01 0.49 -0.55 8.24 9.23 1aqjA1 VAL 43 HA -0.01 0.26 1.00 -0.75 4.13 4.62 1aqjA1 VAL 43 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 1aqjA1 VAL 43 HG13 -0.18 -0.01 -0.15 -0.04 0.97 0.58 1aqjA1 VAL 43 HG23 -0.38 0.03 -0.23 -0.04 0.95 0.32 1aqjA1 LEU 44 H 0.00 0.64 0.43 -0.55 8.37 8.89 1aqjA1 LEU 44 HA 0.04 0.33 1.10 -0.75 4.35 5.07 1aqjA1 LEU 44 HB2 -0.57 -0.00 -0.09 -0.04 1.64 0.93 1aqjA1 LEU 44 HB3 -0.35 0.07 0.10 -0.04 1.64 1.41 1aqjA1 LEU 44 HG -0.19 -0.03 -0.38 -0.04 1.64 1.00 1aqjA1 LEU 44 HD13 -0.16 -0.01 -0.20 -0.04 0.93 0.52 1aqjA1 LEU 44 HD23 -0.41 0.01 -0.11 -0.04 0.89 0.33 1aqjA1 GLU 45 H -0.05 0.46 0.30 -0.55 8.60 8.77 1aqjA1 GLU 45 HA -0.10 0.60 1.10 -0.75 4.29 5.14 1aqjA1 GLU 45 HB2 0.04 -0.03 -0.05 -0.04 2.09 2.01 1aqjA1 GLU 45 HB3 -0.02 -0.12 0.21 -0.04 1.99 2.03 1aqjA1 GLU 45 HG2 -0.09 0.07 -0.19 -0.04 2.34 2.08 1aqjA1 GLU 45 HG3 -0.08 0.21 -0.03 -0.04 2.34 2.40 1aqjA1 PRO 46 HA -0.34 -0.04 0.80 -0.51 4.44 4.35 1aqjA1 PRO 46 HB2 -0.83 -0.03 0.01 -0.04 2.28 1.39 1aqjA1 PRO 46 HB3 -1.45 0.06 0.06 -0.04 2.02 0.65 1aqjA1 PRO 46 HG2 -0.32 -0.03 0.02 -0.04 2.03 1.66 1aqjA1 PRO 46 HG3 -0.09 0.09 -0.04 -0.04 2.03 1.94 1aqjA1 PRO 46 HD2 -0.12 0.60 0.29 -0.04 3.68 4.41 1aqjA1 PRO 46 HD3 -0.16 0.12 -0.10 -0.04 3.65 3.47 1aqjA1 ALA 47 H -0.14 0.31 0.37 -0.55 8.40 8.39 1aqjA1 ALA 47 HA -0.08 -0.11 0.49 -0.75 4.34 3.89 1aqjA1 ALA 47 HB3 -0.22 0.05 0.09 -0.04 1.41 1.29 1aqjA1 CYS 48 H -0.13 0.28 -0.11 -0.55 8.50 7.98 1aqjA1 CYS 48 HA -0.11 0.13 0.22 -0.75 4.58 4.06 1aqjA1 CYS 48 HB2 -0.09 -0.13 -0.04 -0.04 2.97 2.67 1aqjA1 CYS 48 HB3 -0.11 0.40 0.11 -0.04 2.97 3.33 1aqjA1 ALA 49 H -0.09 0.04 -0.15 -0.55 8.40 7.66 1aqjA1 ALA 49 HA -0.04 -0.01 0.06 -0.75 4.34 3.59 1aqjA1 ALA 49 HB3 -0.05 0.09 0.13 -0.04 1.41 1.55 1aqjA1 HIS 50 H -0.19 0.20 0.23 -0.55 8.41 8.11 1aqjA1 HIS 50 HA -0.08 0.10 0.65 -0.75 4.63 4.55 1aqjA1 HIS 50 HB2 -0.06 0.13 0.25 -0.04 3.26 3.55 1aqjA1 HIS 50 HB3 -0.05 -0.00 0.11 -0.04 3.20 3.22 1aqjA1 HIS 50 HD2 -0.03 0.00 -0.09 -0.04 6.97 6.81 1aqjA1 HIS 50 HE1 -0.05 -0.01 0.03 -0.04 7.75 7.68 1aqjA1 GLY 51 H -0.20 0.21 -0.75 -0.55 8.43 7.15 1aqjA1 GLY 51 HA2 -0.08 -0.02 0.22 -0.51 4.01 3.62 1aqjA1 GLY 51 HA3 -0.09 0.04 0.20 -0.51 4.01 3.65 1aqjA1 PRO 52 HA -0.08 0.11 0.39 -0.51 4.44 4.36 1aqjA1 PRO 52 HB2 -0.35 0.05 -0.03 -0.04 2.28 1.91 1aqjA1 PRO 52 HB3 -0.16 0.06 0.07 -0.04 2.02 1.95 1aqjA1 PRO 52 HG2 -0.09 -0.01 0.08 -0.04 2.03 1.96 1aqjA1 PRO 52 HG3 -0.27 0.07 0.07 -0.04 2.03 1.86 1aqjA1 PRO 52 HD2 -0.31 0.30 0.24 -0.04 3.68 3.87 1aqjA1 PRO 52 HD3 -1.15 0.07 -0.06 -0.04 3.65 2.47 1aqjA1 PHE 53 H 0.15 0.10 -0.26 -0.55 8.34 7.78 1aqjA1 PHE 53 HA 0.06 0.17 0.62 -0.75 4.62 4.71 1aqjA1 PHE 53 HB2 -0.02 -0.00 -0.07 -0.04 3.15 3.02 1aqjA1 PHE 53 HB3 0.02 0.07 -0.11 -0.04 3.06 3.00 1aqjA1 PHE 53 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 1aqjA1 PHE 53 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.24 1aqjA1 PHE 53 HZ 0.00 -0.00 -0.14 -0.04 7.32 7.14 1aqjA1 LEU 54 H 0.17 0.05 -0.21 -0.55 8.37 7.84 1aqjA1 LEU 54 HA 0.31 0.09 0.31 -0.75 4.35 4.31 1aqjA1 LEU 54 HB2 0.12 -0.03 0.08 -0.04 1.64 1.77 1aqjA1 LEU 54 HB3 0.31 0.06 -0.12 -0.04 1.64 1.85 1aqjA1 LEU 54 HG 0.45 0.02 -0.10 -0.04 1.64 1.97 1aqjA1 LEU 54 HD13 0.25 0.01 -0.19 -0.04 0.93 0.96 1aqjA1 LEU 54 HD23 0.06 0.01 -0.21 -0.04 0.89 0.70 1aqjA1 ARG 55 H 0.20 0.45 -0.18 -0.55 8.46 8.37 1aqjA1 ARG 55 HA 0.30 0.04 0.34 -0.75 4.34 4.26 1aqjA1 ARG 55 HB2 0.10 0.01 0.09 -0.04 1.90 2.07 1aqjA1 ARG 55 HB3 0.15 -0.01 -0.02 -0.04 1.80 1.88 1aqjA1 ARG 55 HG2 0.36 -0.07 0.02 -0.04 1.67 1.94 1aqjA1 ARG 55 HG3 0.17 0.17 0.11 -0.04 1.67 2.08 1aqjA1 ARG 55 HD2 0.11 -0.07 -0.08 -0.04 3.22 3.15 1aqjA1 ARG 55 HD3 0.13 -0.07 -0.01 -0.04 3.22 3.23 1aqjA1 ALA 56 H 0.06 0.35 -0.18 -0.55 8.40 8.09 1aqjA1 ALA 56 HA 0.02 0.01 0.23 -0.75 4.34 3.85 1aqjA1 ALA 56 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1aqjA1 PHE 57 H 0.28 0.60 -0.35 -0.55 8.34 8.32 1aqjA1 PHE 57 HA 0.18 0.05 0.32 -0.75 4.62 4.41 1aqjA1 PHE 57 HB2 0.11 0.01 0.03 -0.04 3.15 3.26 1aqjA1 PHE 57 HB3 0.16 0.03 0.09 -0.04 3.06 3.30 1aqjA1 PHE 57 HD2 0.08 0.03 -0.14 -0.04 7.28 7.21 1aqjA1 PHE 57 HE2 -1.16 0.04 -0.29 -0.04 7.38 5.93 1aqjA1 PHE 57 HZ -0.76 0.01 -0.21 -0.04 7.32 6.32 1aqjA1 ARG 58 H 0.12 0.58 -0.07 -0.55 8.46 8.54 1aqjA1 ARG 58 HA 0.06 0.29 0.42 -0.75 4.34 4.36 1aqjA1 ARG 58 HB2 -0.79 0.04 0.13 -0.04 1.90 1.24 1aqjA1 ARG 58 HB3 -0.49 0.06 0.14 -0.04 1.80 1.47 1aqjA1 ARG 58 HG2 -0.41 -0.10 -0.25 -0.04 1.67 0.88 1aqjA1 ARG 58 HG3 -0.23 0.08 0.06 -0.04 1.67 1.53 1aqjA1 ARG 58 HD2 -3.19 0.01 -0.06 -0.04 3.22 -0.05 1aqjA1 ARG 58 HD3 -1.57 -0.05 -0.07 -0.04 3.22 1.50 1aqjA1 GLU 59 H -0.08 0.74 -0.26 -0.55 8.60 8.45 1aqjA1 GLU 59 HA -0.10 -0.04 0.36 -0.75 4.29 3.75 1aqjA1 GLU 59 HB2 -0.05 0.05 -0.03 -0.04 2.09 2.02 1aqjA1 GLU 59 HB3 -0.03 0.10 -0.03 -0.04 1.99 2.00 1aqjA1 GLU 59 HG2 -0.04 0.00 0.12 -0.04 2.34 2.38 1aqjA1 GLU 59 HG3 -0.05 -0.06 0.03 -0.04 2.34 2.22 1aqjA1 ALA 60 H -0.12 0.27 -0.63 -0.55 8.40 7.38 1aqjA1 ALA 60 HA -0.13 0.06 0.76 -0.75 4.34 4.28 1aqjA1 ALA 60 HB3 -0.11 -0.00 -0.04 -0.04 1.41 1.21 1aqjA1 HIS 61 H -0.24 0.73 0.28 -0.55 8.41 8.64 1aqjA1 HIS 61 HA -0.15 0.17 0.97 -0.75 4.63 4.87 1aqjA1 HIS 61 HB2 -1.57 0.05 -0.05 -0.04 3.26 1.65 1aqjA1 HIS 61 HB3 -0.38 -0.07 0.06 -0.04 3.20 2.76 1aqjA1 HIS 61 HD2 -0.34 -0.02 -0.03 -0.04 6.97 6.53 1aqjA1 HIS 61 HE1 0.03 0.07 -0.01 -0.04 7.75 7.79 1aqjA1 GLY 62 H -0.06 0.35 0.11 -0.55 8.43 8.29 1aqjA1 GLY 62 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1aqjA1 GLY 62 HA3 0.07 0.12 0.89 -0.51 4.01 4.59 1aqjA1 THR 63 H -0.02 0.08 0.18 -0.55 8.28 7.97 1aqjA1 THR 63 HA 0.16 0.22 0.80 -0.75 4.39 4.82 1aqjA1 THR 63 HB -0.01 0.02 0.14 -0.04 4.32 4.43 1aqjA1 THR 63 HG23 -0.13 0.00 -0.05 -0.04 1.22 1.00 1aqjA1 GLY 64 H -0.20 0.06 -0.03 -0.55 8.43 7.71 1aqjA1 GLY 64 HA2 -0.16 0.12 0.44 -0.51 4.01 3.90 1aqjA1 GLY 64 HA3 -0.35 -0.03 0.42 -0.51 4.01 3.54 1aqjA1 TYR 65 H -0.05 0.67 0.01 -0.55 8.29 8.37 1aqjA1 TYR 65 HA -0.10 0.04 0.64 -0.75 4.56 4.38 1aqjA1 TYR 65 HB2 -0.94 -0.04 -0.25 -0.04 3.06 1.79 1aqjA1 TYR 65 HB3 -0.33 0.16 -0.02 -0.04 2.98 2.75 1aqjA1 TYR 65 HD2 0.12 0.06 -0.28 -0.04 7.15 7.01 1aqjA1 TYR 65 HE2 0.04 0.10 -0.54 -0.04 6.85 6.40 1aqjA1 ARG 66 H -0.05 0.82 0.16 -0.55 8.46 8.83 1aqjA1 ARG 66 HA 0.05 0.12 0.85 -0.75 4.34 4.60 1aqjA1 ARG 66 HB2 0.02 0.10 -0.04 -0.04 1.90 1.94 1aqjA1 ARG 66 HB3 0.03 -0.11 0.14 -0.04 1.80 1.83 1aqjA1 ARG 66 HG2 0.10 0.03 0.04 -0.04 1.67 1.80 1aqjA1 ARG 66 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.66 1aqjA1 ARG 66 HD2 0.12 -0.09 -0.09 -0.04 3.22 3.12 1aqjA1 ARG 66 HD3 0.18 0.06 -0.32 -0.04 3.22 3.09 1aqjA1 PHE 67 H 0.33 0.26 0.19 -0.55 8.34 8.56 1aqjA1 PHE 67 HA 0.24 0.31 1.10 -0.75 4.62 5.51 1aqjA1 PHE 67 HB2 0.44 0.10 0.16 -0.04 3.15 3.81 1aqjA1 PHE 67 HB3 0.37 -0.07 -0.04 -0.04 3.06 3.28 1aqjA1 PHE 67 HD2 0.39 0.06 -0.04 -0.04 7.28 7.65 1aqjA1 PHE 67 HE2 0.28 0.02 -0.05 -0.04 7.38 7.59 1aqjA1 PHE 67 HZ 0.28 0.16 -0.06 -0.04 7.32 7.66 1aqjA1 VAL 68 H 0.29 0.70 0.44 -0.55 8.24 9.13 1aqjA1 VAL 68 HA 0.17 0.30 1.05 -0.75 4.13 4.90 1aqjA1 VAL 68 HB 0.31 -0.03 0.05 -0.04 2.12 2.41 1aqjA1 VAL 68 HG13 0.21 -0.01 -0.08 -0.04 0.97 1.04 1aqjA1 VAL 68 HG23 0.38 0.01 -0.24 -0.04 0.95 1.06 1aqjA1 GLY 69 H -0.01 0.69 0.37 -0.55 8.43 8.93 1aqjA1 GLY 69 HA2 -0.08 0.19 1.06 -0.51 4.01 4.67 1aqjA1 GLY 69 HA3 -0.07 -0.02 0.31 -0.51 4.01 3.72 1aqjA1 VAL 70 H -0.19 0.44 0.30 -0.55 8.24 8.24 1aqjA1 VAL 70 HA -0.31 0.48 1.19 -0.75 4.13 4.74 1aqjA1 VAL 70 HB -0.22 -0.16 0.24 -0.04 2.12 1.95 1aqjA1 VAL 70 HG13 -0.25 -0.00 -0.16 -0.04 0.97 0.51 1aqjA1 VAL 70 HG23 -0.86 0.03 -0.15 -0.04 0.95 -0.06 1aqjA1 GLU 71 H -0.14 0.82 0.45 -0.55 8.60 9.18 1aqjA1 GLU 71 HA -0.05 0.02 0.94 -0.75 4.29 4.44 1aqjA1 GLU 71 HB2 -0.08 -0.11 -0.14 -0.04 2.09 1.72 1aqjA1 GLU 71 HB3 -0.07 0.12 -0.01 -0.04 1.99 1.98 1aqjA1 GLU 71 HG2 -0.04 0.08 -0.08 -0.04 2.34 2.26 1aqjA1 GLU 71 HG3 -0.03 -0.04 -0.19 -0.04 2.34 2.03 1aqjA1 ILE 72 H 0.00 0.08 0.23 -0.55 8.25 8.01 1aqjA1 ILE 72 HA 0.00 0.17 0.70 -0.75 4.18 4.30 1aqjA1 ILE 72 HB 0.07 0.01 0.08 -0.04 1.89 2.00 1aqjA1 ILE 72 HG12 0.04 0.03 -0.01 -0.04 1.49 1.51 1aqjA1 ILE 72 HG13 0.05 -0.03 -0.19 -0.04 1.21 1.00 1aqjA1 ILE 72 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.89 1aqjA1 ILE 72 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.90 1aqjA1 ASP 73 H -0.01 -0.01 0.04 -0.55 8.40 7.88 1aqjA1 ASP 73 HA 0.00 0.24 0.71 -0.75 4.63 4.83 1aqjA1 ASP 73 HB2 -0.00 0.06 0.08 -0.04 2.71 2.81 1aqjA1 ASP 73 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.79 1aqjA1 PRO 74 HA -0.02 0.10 0.30 -0.51 4.44 4.32 1aqjA1 PRO 74 HB2 -0.01 0.01 0.02 -0.04 2.28 2.27 1aqjA1 PRO 74 HB3 -0.01 0.07 0.07 -0.04 2.02 2.12 1aqjA1 PRO 74 HG2 -0.00 0.04 0.09 -0.04 2.03 2.13 1aqjA1 PRO 74 HG3 -0.00 0.09 0.05 -0.04 2.03 2.13 1aqjA1 PRO 74 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 1aqjA1 PRO 74 HD3 0.00 0.48 0.45 -0.04 3.65 4.54 1aqjA1 LYS 75 H -0.01 0.05 -0.25 -0.55 8.42 7.65 1aqjA1 LYS 75 HA -0.01 0.18 0.52 -0.75 4.32 4.25 1aqjA1 LYS 75 HB2 -0.01 -0.07 0.01 -0.04 1.87 1.76 1aqjA1 LYS 75 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 1aqjA1 LYS 75 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1aqjA1 LYS 75 HG3 -0.01 0.00 0.00 -0.04 1.46 1.41 1aqjA1 LYS 75 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1aqjA1 LYS 75 HD3 -0.01 0.08 0.01 -0.04 1.68 1.72 1aqjA1 LYS 75 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1aqjA1 LYS 75 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1aqjA1 ALA 76 H -0.02 0.24 -0.36 -0.55 8.40 7.72 1aqjA1 ALA 76 HA -0.01 0.19 0.69 -0.75 4.34 4.46 1aqjA1 ALA 76 HB3 -0.02 -0.03 0.05 -0.04 1.41 1.38 1aqjA1 LEU 77 H -0.02 0.26 -0.12 -0.55 8.37 7.94 1aqjA1 LEU 77 HA -0.04 0.17 0.45 -0.75 4.35 4.17 1aqjA1 LEU 77 HB2 -0.04 -0.10 -0.00 -0.04 1.64 1.45 1aqjA1 LEU 77 HB3 -0.04 0.10 0.10 -0.04 1.64 1.76 1aqjA1 LEU 77 HG -0.06 0.01 -0.19 -0.04 1.64 1.36 1aqjA1 LEU 77 HD13 -0.08 0.04 -0.10 -0.04 0.93 0.75 1aqjA1 LEU 77 HD23 -0.06 -0.02 -0.22 -0.04 0.89 0.55 1aqjA1 ASP 78 H -0.02 0.47 -0.05 -0.55 8.40 8.26 1aqjA1 ASP 78 HA -0.04 0.14 0.69 -0.75 4.63 4.66 1aqjA1 ASP 78 HB2 -0.01 0.07 -0.28 -0.04 2.71 2.45 1aqjA1 ASP 78 HB3 0.04 -0.07 0.13 -0.04 2.70 2.75 1aqjA1 LEU 79 H -0.09 0.14 -0.08 -0.55 8.37 7.80 1aqjA1 LEU 79 HA -0.19 0.26 0.82 -0.75 4.35 4.49 1aqjA1 LEU 79 HB2 -0.16 -0.03 -0.06 -0.04 1.64 1.36 1aqjA1 LEU 79 HB3 -0.31 0.12 -0.12 -0.04 1.64 1.28 1aqjA1 LEU 79 HG -0.11 -0.03 -0.20 -0.04 1.64 1.26 1aqjA1 LEU 79 HD13 -0.11 -0.04 -0.23 -0.04 0.93 0.50 1aqjA1 LEU 79 HD23 -0.17 0.01 -0.35 -0.04 0.89 0.34 1aqjA1 PRO 80 HA -0.24 0.13 0.47 -0.51 4.44 4.28 1aqjA1 PRO 80 HB2 -2.03 -0.10 -0.01 -0.04 2.28 0.10 1aqjA1 PRO 80 HB3 -0.26 0.05 0.09 -0.04 2.02 1.86 1aqjA1 PRO 80 HG2 -0.24 0.04 0.04 -0.04 2.03 1.83 1aqjA1 PRO 80 HG3 -0.15 0.09 0.04 -0.04 2.03 1.96 1aqjA1 PRO 80 HD2 -0.95 0.03 0.12 -0.04 3.68 2.84 1aqjA1 PRO 80 HD3 -0.31 0.28 0.22 -0.04 3.65 3.80 1aqjA1 PRO 81 HA -0.08 0.13 0.35 -0.51 4.44 4.33 1aqjA1 PRO 81 HB2 0.07 0.00 0.02 -0.04 2.28 2.33 1aqjA1 PRO 81 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1aqjA1 PRO 81 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1aqjA1 PRO 81 HG3 -0.03 0.07 0.11 -0.04 2.03 2.13 1aqjA1 PRO 81 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 1aqjA1 PRO 81 HD3 -0.10 0.15 0.25 -0.04 3.65 3.90 1aqjA1 TRP 82 H -0.43 0.01 -0.46 -0.55 7.97 6.55 1aqjA1 TRP 82 HA 0.09 0.13 0.63 -0.75 4.62 4.72 1aqjA1 TRP 82 HB2 0.13 0.05 0.11 -0.04 3.23 3.47 1aqjA1 TRP 82 HB3 0.06 -0.03 0.05 -0.04 3.23 3.27 1aqjA1 TRP 82 HD1 0.00 -0.03 -0.03 -0.04 7.22 7.13 1aqjA1 TRP 82 HE1 -0.04 -0.01 -0.03 -0.04 10.20 10.09 1aqjA1 TRP 82 HE3 -0.16 0.02 -0.41 -0.04 7.59 7.01 1aqjA1 TRP 82 HZ2 -0.11 -0.02 -0.06 -0.04 7.44 7.21 1aqjA1 TRP 82 HZ3 -1.06 -0.04 -0.18 -0.04 7.13 5.80 1aqjA1 TRP 82 HH2 -0.27 -0.13 -0.64 -0.04 7.19 6.12 1aqjA1 ALA 83 H -0.46 0.59 -0.20 -0.55 8.40 7.79 1aqjA1 ALA 83 HA 0.26 0.18 0.85 -0.75 4.34 4.88 1aqjA1 ALA 83 HB3 -0.48 -0.02 -0.15 -0.04 1.41 0.72 1aqjA1 GLU 84 H 0.16 0.74 0.23 -0.55 8.60 9.18 1aqjA1 GLU 84 HA 0.04 0.13 0.78 -0.75 4.29 4.49 1aqjA1 GLU 84 HB2 0.13 0.04 0.11 -0.04 2.09 2.32 1aqjA1 GLU 84 HB3 0.15 0.02 0.30 -0.04 1.99 2.41 1aqjA1 GLU 84 HG2 0.09 -0.02 -0.23 -0.04 2.34 2.13 1aqjA1 GLU 84 HG3 0.08 0.01 0.01 -0.04 2.34 2.40 1aqjA1 GLY 85 H -0.02 0.24 0.09 -0.55 8.43 8.19 1aqjA1 GLY 85 HA2 -0.06 0.06 0.80 -0.51 4.01 4.30 1aqjA1 GLY 85 HA3 -0.06 0.00 0.26 -0.51 4.01 3.70 1aqjA1 ILE 86 H -0.12 1.15 0.49 -0.55 8.25 9.21 1aqjA1 ILE 86 HA -0.06 0.15 0.96 -0.75 4.18 4.48 1aqjA1 ILE 86 HB -0.39 -0.00 0.09 -0.04 1.89 1.55 1aqjA1 ILE 86 HG12 0.07 0.04 -0.10 -0.04 1.49 1.45 1aqjA1 ILE 86 HG13 0.02 0.01 -0.38 -0.04 1.21 0.82 1aqjA1 ILE 86 HG23 -0.32 -0.02 -0.22 -0.04 0.93 0.33 1aqjA1 ILE 86 HD13 0.32 -0.01 -0.09 -0.04 0.88 1.06 1aqjA1 LEU 87 H -0.05 0.22 0.11 -0.55 8.37 8.10 1aqjA1 LEU 87 HA -0.08 0.38 0.86 -0.75 4.35 4.76 1aqjA1 LEU 87 HB2 -0.03 0.00 0.07 -0.04 1.64 1.64 1aqjA1 LEU 87 HB3 -0.02 -0.02 0.24 -0.04 1.64 1.80 1aqjA1 LEU 87 HG -0.01 0.02 -0.09 -0.04 1.64 1.52 1aqjA1 LEU 87 HD13 -0.03 0.07 -0.32 -0.04 0.93 0.61 1aqjA1 LEU 87 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 1aqjA1 ALA 88 H -0.10 0.40 0.14 -0.55 8.40 8.30 1aqjA1 ALA 88 HA 0.01 0.11 0.48 -0.75 4.34 4.19 1aqjA1 ALA 88 HB3 -0.09 0.03 -0.19 -0.04 1.41 1.12 1aqjA1 ASP 89 H 0.09 0.25 0.04 -0.55 8.40 8.24 1aqjA1 ASP 89 HA 0.13 0.06 0.66 -0.75 4.63 4.72 1aqjA1 ASP 89 HB2 0.12 0.06 0.07 -0.04 2.71 2.92 1aqjA1 ASP 89 HB3 0.13 0.07 0.14 -0.04 2.70 3.00 1aqjA1 PHE 90 H 0.23 0.19 0.08 -0.55 8.34 8.29 1aqjA1 PHE 90 HA 0.13 0.09 0.19 -0.75 4.62 4.27 1aqjA1 PHE 90 HB2 0.05 -0.05 0.12 -0.04 3.15 3.22 1aqjA1 PHE 90 HB3 -0.16 -0.03 0.08 -0.04 3.06 2.91 1aqjA1 PHE 90 HD2 -0.42 -0.06 -0.07 -0.04 7.28 6.69 1aqjA1 PHE 90 HE2 0.15 0.08 -0.05 -0.04 7.38 7.52 1aqjA1 PHE 90 HZ 0.12 0.09 -0.14 -0.04 7.32 7.35 1aqjA1 LEU 91 H -0.03 -0.02 -0.27 -0.55 8.37 7.51 1aqjA1 LEU 91 HA -0.21 0.17 0.39 -0.75 4.35 3.94 1aqjA1 LEU 91 HB2 -0.12 -0.06 -0.02 -0.04 1.64 1.40 1aqjA1 LEU 91 HB3 0.02 0.07 0.01 -0.04 1.64 1.70 1aqjA1 LEU 91 HG -0.59 -0.11 -0.02 -0.04 1.64 0.88 1aqjA1 LEU 91 HD13 -0.50 -0.00 -0.03 -0.04 0.93 0.36 1aqjA1 LEU 91 HD23 -0.75 0.02 -0.21 -0.04 0.89 -0.09 1aqjA1 LEU 92 H 0.09 0.31 -0.26 -0.55 8.37 7.96 1aqjA1 LEU 92 HA 0.01 0.26 0.86 -0.75 4.35 4.72 1aqjA1 LEU 92 HB2 0.12 -0.07 -0.02 -0.04 1.64 1.64 1aqjA1 LEU 92 HB3 0.07 0.02 0.10 -0.04 1.64 1.78 1aqjA1 LEU 92 HG 0.29 -0.16 -0.23 -0.04 1.64 1.51 1aqjA1 LEU 92 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 1aqjA1 LEU 92 HD23 0.12 0.07 -0.13 -0.04 0.89 0.91 1aqjA1 TRP 93 H 0.15 0.13 -0.18 -0.55 7.97 7.53 1aqjA1 TRP 93 HA -0.01 -0.05 0.36 -0.75 4.62 4.17 1aqjA1 TRP 93 HB2 0.01 -0.15 -0.26 -0.04 3.23 2.80 1aqjA1 TRP 93 HB3 -0.15 0.17 -0.02 -0.04 3.23 3.19 1aqjA1 TRP 93 HD1 0.04 0.00 -0.08 -0.04 7.22 7.14 1aqjA1 TRP 93 HE1 0.08 0.01 -0.13 -0.04 10.20 10.11 1aqjA1 TRP 93 HE3 0.04 0.05 -0.11 -0.04 7.59 7.53 1aqjA1 TRP 93 HZ2 0.19 -0.02 -0.08 -0.04 7.44 7.49 1aqjA1 TRP 93 HZ3 0.02 0.03 -0.11 -0.04 7.13 7.03 1aqjA1 TRP 93 HH2 0.37 0.02 -0.11 -0.04 7.19 7.42 1aqjA1 GLU 94 H -0.35 0.06 -0.07 -0.55 8.60 7.69 1aqjA1 GLU 94 HA -0.42 0.24 0.67 -0.75 4.29 4.03 1aqjA1 GLU 94 HB2 -0.12 0.09 -0.26 -0.04 2.09 1.75 1aqjA1 GLU 94 HB3 -0.14 -0.11 0.14 -0.04 1.99 1.84 1aqjA1 GLU 94 HG2 -0.11 -0.09 -0.02 -0.04 2.34 2.08 1aqjA1 GLU 94 HG3 -0.17 0.09 -0.06 -0.04 2.34 2.15 1aqjA1 PRO 95 HA -0.36 0.04 0.64 -0.51 4.44 4.26 1aqjA1 PRO 95 HB2 -0.24 -0.12 0.10 -0.04 2.28 1.98 1aqjA1 PRO 95 HB3 -1.19 -0.04 0.05 -0.04 2.02 0.79 1aqjA1 PRO 95 HG2 -0.34 0.23 -0.07 -0.04 2.03 1.82 1aqjA1 PRO 95 HG3 -0.62 0.03 -0.02 -0.04 2.03 1.38 1aqjA1 PRO 95 HD2 -0.63 0.21 0.05 -0.04 3.68 3.27 1aqjA1 PRO 95 HD3 -2.09 0.01 -0.15 -0.04 3.65 1.38 1aqjA1 GLY 96 H -0.11 0.06 0.15 -0.55 8.43 7.99 1aqjA1 GLY 96 HA2 -0.11 0.23 0.76 -0.51 4.01 4.38 1aqjA1 GLY 96 HA3 -0.08 -0.04 0.32 -0.51 4.01 3.70 1aqjA1 GLU 97 H -0.15 -0.08 -0.05 -0.55 8.60 7.78 1aqjA1 GLU 97 HA -0.15 0.13 0.70 -0.75 4.29 4.22 1aqjA1 GLU 97 HB2 -0.39 0.14 -0.01 -0.04 2.09 1.78 1aqjA1 GLU 97 HB3 -0.16 -0.05 0.01 -0.04 1.99 1.75 1aqjA1 GLU 97 HG2 -0.10 -0.19 0.08 -0.04 2.34 2.09 1aqjA1 GLU 97 HG3 -0.64 0.08 -0.18 -0.04 2.34 1.56 1aqjA1 ALA 98 H -0.17 0.11 0.16 -0.55 8.40 7.96 1aqjA1 ALA 98 HA 0.03 0.24 0.70 -0.75 4.34 4.55 1aqjA1 ALA 98 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.28 1aqjA1 PHE 99 H 0.33 1.22 0.38 -0.55 8.34 9.72 1aqjA1 PHE 99 HA 0.04 0.12 1.01 -0.75 4.62 5.04 1aqjA1 PHE 99 HB2 0.09 0.08 -0.04 -0.04 3.15 3.23 1aqjA1 PHE 99 HB3 0.06 0.01 0.03 -0.04 3.06 3.12 1aqjA1 PHE 99 HD2 0.10 0.10 -0.20 -0.04 7.28 7.24 1aqjA1 PHE 99 HE2 0.11 0.02 -0.15 -0.04 7.38 7.32 1aqjA1 PHE 99 HZ 0.52 -0.08 -0.13 -0.04 7.32 7.59 1aqjA1 ASP 100 H 0.15 0.32 0.36 -0.55 8.40 8.68 1aqjA1 ASP 100 HA 0.05 0.12 0.85 -0.75 4.63 4.90 1aqjA1 ASP 100 HB2 0.04 0.10 0.23 -0.04 2.71 3.04 1aqjA1 ASP 100 HB3 0.03 0.02 0.13 -0.04 2.70 2.83 1aqjA1 LEU 101 H 0.07 0.38 0.35 -0.55 8.37 8.62 1aqjA1 LEU 101 HA -0.04 0.42 1.08 -0.75 4.35 5.06 1aqjA1 LEU 101 HB2 -0.15 0.23 0.00 -0.04 1.64 1.68 1aqjA1 LEU 101 HB3 -0.23 -0.10 0.08 -0.04 1.64 1.35 1aqjA1 LEU 101 HG -0.28 -0.10 -0.37 -0.04 1.64 0.85 1aqjA1 LEU 101 HD13 -0.14 0.06 -0.02 -0.04 0.93 0.79 1aqjA1 LEU 101 HD23 -0.78 -0.01 -0.24 -0.04 0.89 -0.18 1aqjA1 ILE 102 H -0.05 0.70 0.40 -0.55 8.25 8.75 1aqjA1 ILE 102 HA -0.04 0.22 1.13 -0.75 4.18 4.73 1aqjA1 ILE 102 HB -0.06 -0.01 0.15 -0.04 1.89 1.93 1aqjA1 ILE 102 HG12 -0.04 -0.02 -0.10 -0.04 1.49 1.29 1aqjA1 ILE 102 HG13 0.07 -0.00 -0.39 -0.04 1.21 0.84 1aqjA1 ILE 102 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 1aqjA1 ILE 102 HD13 0.10 0.02 -0.13 -0.04 0.88 0.83 1aqjA1 LEU 103 H -0.06 0.59 0.37 -0.55 8.37 8.72 1aqjA1 LEU 103 HA -0.09 0.32 1.03 -0.75 4.35 4.86 1aqjA1 LEU 103 HB2 -0.07 -0.05 0.02 -0.04 1.64 1.50 1aqjA1 LEU 103 HB3 -0.28 -0.07 -0.01 -0.04 1.64 1.24 1aqjA1 LEU 103 HG -0.19 -0.01 -0.21 -0.04 1.64 1.19 1aqjA1 LEU 103 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.81 1aqjA1 LEU 103 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.80 1aqjA1 GLY 104 H -0.55 0.42 0.32 -0.55 8.43 8.08 1aqjA1 GLY 104 HA2 -0.77 -0.06 0.32 -0.51 4.01 3.00 1aqjA1 GLY 104 HA3 -0.56 0.16 0.59 -0.51 4.01 3.68 1aqjA1 ASN 105 H -0.43 0.31 0.03 -0.55 8.53 7.90 1aqjA1 ASN 105 HA -0.29 0.19 0.86 -0.75 4.76 4.77 1aqjA1 ASN 105 HB2 0.05 -0.03 0.02 -0.04 2.88 2.88 1aqjA1 ASN 105 HB3 -0.10 -0.03 0.21 -0.04 2.79 2.83 1aqjA1 ASN 105 HD21 -0.35 -0.01 -0.03 -0.04 7.03 6.59 1aqjA1 ASN 105 HD22 -0.06 -0.15 0.04 -0.04 7.74 7.53 1aqjA1 PRO 106 HA -0.71 0.09 0.49 -0.51 4.44 3.79 1aqjA1 PRO 106 HB2 -0.44 0.03 0.04 -0.04 2.28 1.87 1aqjA1 PRO 106 HB3 -0.52 0.00 0.02 -0.04 2.02 1.48 1aqjA1 PRO 106 HG2 0.03 -0.01 -0.03 -0.04 2.03 1.98 1aqjA1 PRO 106 HG3 -0.10 0.03 -0.00 -0.04 2.03 1.92 1aqjA1 PRO 106 HD2 -0.21 0.39 0.27 -0.04 3.68 4.09 1aqjA1 PRO 106 HD3 -1.10 0.12 -0.08 -0.04 3.65 2.55 1aqjA1 PRO 107 HA -0.35 0.08 0.54 -0.51 4.44 4.20 1aqjA1 PRO 107 HB2 -0.19 -0.07 -0.02 -0.04 2.28 1.96 1aqjA1 PRO 107 HB3 -0.15 0.05 0.06 -0.04 2.02 1.94 1aqjA1 PRO 107 HG2 -0.34 -0.04 0.08 -0.04 2.03 1.69 1aqjA1 PRO 107 HG3 -0.34 0.10 0.10 -0.04 2.03 1.84 1aqjA1 PRO 107 HD2 -2.04 0.05 0.15 -0.04 3.68 1.80 1aqjA1 PRO 107 HD3 -1.08 0.16 0.20 -0.04 3.65 2.89 1aqjA1 TYR 108 H -0.17 0.21 0.21 -0.55 8.29 8.00 1aqjA1 TYR 108 HA 0.07 0.01 0.85 -0.75 4.56 4.74 1aqjA1 TYR 108 HB2 -0.07 0.02 0.14 -0.04 3.06 3.11 1aqjA1 TYR 108 HB3 0.02 -0.04 0.08 -0.04 2.98 2.99 1aqjA1 TYR 108 HD2 -0.14 -0.02 -0.34 -0.04 7.15 6.61 1aqjA1 TYR 108 HE2 -0.26 0.06 -0.01 -0.04 6.85 6.60 1aqjA1 GLY 109 H 0.14 -0.01 0.16 -0.55 8.43 8.17 1aqjA1 GLY 109 HA2 0.08 0.03 0.35 -0.51 4.01 3.96 1aqjA1 GLY 109 HA3 0.07 0.32 0.94 -0.51 4.01 4.83 1aqjA1 ILE 110 H 0.07 0.17 0.19 -0.55 8.25 8.12 1aqjA1 ILE 110 HA 0.07 0.10 0.57 -0.75 4.18 4.17 1aqjA1 ILE 110 HB 0.08 0.02 0.06 -0.04 1.89 2.01 1aqjA1 ILE 110 HG12 0.06 -0.09 0.11 -0.04 1.49 1.53 1aqjA1 ILE 110 HG13 0.06 0.02 0.05 -0.04 1.21 1.30 1aqjA1 ILE 110 HG23 0.12 0.08 0.02 -0.04 0.93 1.12 1aqjA1 ILE 110 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.77 1aqjA1 VAL 111 H 0.26 0.16 0.06 -0.55 8.24 8.17 1aqjA1 VAL 111 HA 0.18 0.18 0.40 -0.75 4.13 4.14 1aqjA1 VAL 111 HB 0.28 0.02 0.07 -0.04 2.12 2.44 1aqjA1 VAL 111 HG13 0.15 0.00 0.02 -0.04 0.97 1.11 1aqjA1 VAL 111 HG23 0.61 0.02 -0.03 -0.04 0.95 1.50 1aqjA1 ALA 124 HA -0.07 0.04 0.26 -0.75 4.34 3.82 1aqjA1 ALA 124 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1aqjA1 VAL 125 H -0.12 0.23 0.17 -0.55 8.24 7.98 1aqjA1 VAL 125 HA -0.26 0.11 0.42 -0.75 4.13 3.64 1aqjA1 VAL 125 HB -0.17 0.05 0.13 -0.04 2.12 2.08 1aqjA1 VAL 125 HG13 -0.15 0.01 0.04 -0.04 0.97 0.84 1aqjA1 VAL 125 HG23 -0.69 0.01 0.02 -0.04 0.95 0.25 1aqjA1 LYS 126 H -0.15 0.22 -0.38 -0.55 8.42 7.56 1aqjA1 LYS 126 HA -0.16 0.04 0.31 -0.75 4.32 3.76 1aqjA1 LYS 126 HB2 0.03 -0.03 -0.37 -0.04 1.87 1.46 1aqjA1 LYS 126 HB3 -0.06 0.06 -0.22 -0.04 1.79 1.53 1aqjA1 LYS 126 HG2 -0.15 0.02 -0.40 -0.04 1.46 0.89 1aqjA1 LYS 126 HG3 0.11 -0.01 -0.08 -0.04 1.46 1.45 1aqjA1 LYS 126 HD2 0.10 0.03 -0.06 -0.04 1.69 1.71 1aqjA1 LYS 126 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1aqjA1 LYS 126 HE2 0.10 -0.01 -0.03 -0.04 2.99 3.01 1aqjA1 LYS 126 HE3 0.08 0.02 -0.08 -0.04 2.99 2.96 1aqjA1 ASP 127 H -0.16 0.25 -0.22 -0.55 8.40 7.73 1aqjA1 ASP 127 HA -0.21 0.05 0.32 -0.75 4.63 4.03 1aqjA1 ASP 127 HB2 -0.12 0.17 0.08 -0.04 2.71 2.80 1aqjA1 ASP 127 HB3 -0.11 0.02 0.01 -0.04 2.70 2.58 1aqjA1 LEU 128 H -0.21 0.20 -0.48 -0.55 8.37 7.33 1aqjA1 LEU 128 HA -0.13 0.09 0.44 -0.75 4.35 4.00 1aqjA1 LEU 128 HB2 -0.15 -0.02 0.07 -0.04 1.64 1.50 1aqjA1 LEU 128 HB3 -0.23 0.11 0.08 -0.04 1.64 1.55 1aqjA1 LEU 128 HG -0.05 0.04 -0.07 -0.04 1.64 1.51 1aqjA1 LEU 128 HD13 -0.08 0.00 0.01 -0.04 0.93 0.82 1aqjA1 LEU 128 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.74 1aqjA1 TYR 129 H -0.23 0.44 -0.09 -0.55 8.29 7.86 1aqjA1 TYR 129 HA 0.01 0.07 0.47 -0.75 4.56 4.36 1aqjA1 TYR 129 HB2 -0.47 0.08 0.22 -0.04 3.06 2.85 1aqjA1 TYR 129 HB3 -0.07 -0.06 -0.00 -0.04 2.98 2.81 1aqjA1 TYR 129 HD2 0.18 0.00 -0.09 -0.04 7.15 7.20 1aqjA1 TYR 129 HE2 0.15 -0.02 -0.09 -0.04 6.85 6.85 1aqjA1 LYS 130 H -0.60 0.80 -0.01 -0.55 8.42 8.06 1aqjA1 LYS 130 HA -1.01 -0.02 0.29 -0.75 4.32 2.83 1aqjA1 LYS 130 HB2 -0.38 0.07 0.07 -0.04 1.87 1.59 1aqjA1 LYS 130 HB3 -0.40 0.01 -0.02 -0.04 1.79 1.33 1aqjA1 LYS 130 HG2 -2.13 -0.06 -0.06 -0.04 1.46 -0.83 1aqjA1 LYS 130 HG3 -0.73 0.14 -0.19 -0.04 1.46 0.64 1aqjA1 LYS 130 HD2 -0.16 0.03 -0.08 -0.04 1.69 1.44 1aqjA1 LYS 130 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.53 1aqjA1 LYS 130 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.80 1aqjA1 LYS 130 HE3 -0.15 -0.11 -0.22 -0.04 2.99 2.46 1aqjA1 LYS 131 H -0.20 0.29 -0.51 -0.55 8.42 7.44 1aqjA1 LYS 131 HA -0.11 0.11 0.57 -0.75 4.32 4.13 1aqjA1 LYS 131 HB2 -0.13 0.14 0.11 -0.04 1.87 1.96 1aqjA1 LYS 131 HB3 -0.11 0.01 -0.04 -0.04 1.79 1.61 1aqjA1 LYS 131 HG2 -0.09 -0.03 -0.00 -0.04 1.46 1.30 1aqjA1 LYS 131 HG3 -0.08 -0.06 0.01 -0.04 1.46 1.29 1aqjA1 LYS 131 HD2 -0.08 -0.00 0.03 -0.04 1.69 1.60 1aqjA1 LYS 131 HD3 -0.08 0.05 0.11 -0.04 1.68 1.73 1aqjA1 LYS 131 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1aqjA1 LYS 131 HE3 -0.05 -0.04 0.00 -0.04 2.99 2.86 1aqjA1 ALA 132 H -0.18 0.31 -0.34 -0.55 8.40 7.64 1aqjA1 ALA 132 HA -0.27 0.11 0.75 -0.75 4.34 4.18 1aqjA1 ALA 132 HB3 -0.53 -0.01 0.12 -0.04 1.41 0.95 1aqjA1 PHE 133 H -0.02 0.45 -0.04 -0.55 8.34 8.17 1aqjA1 PHE 133 HA -0.05 0.17 0.96 -0.75 4.62 4.95 1aqjA1 PHE 133 HB2 0.30 -0.01 0.07 -0.04 3.15 3.47 1aqjA1 PHE 133 HB3 0.05 -0.13 -0.04 -0.04 3.06 2.90 1aqjA1 PHE 133 HD2 0.06 0.06 -0.01 -0.04 7.28 7.35 1aqjA1 PHE 133 HE2 -0.26 -0.03 0.00 -0.04 7.38 7.06 1aqjA1 PHE 133 HZ -0.26 0.02 0.06 -0.04 7.32 7.10 1aqjA1 SER 134 H -0.01 0.22 0.10 -0.55 8.46 8.22 1aqjA1 SER 134 HA -0.01 0.17 0.32 -0.75 4.49 4.22 1aqjA1 SER 134 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 1aqjA1 SER 134 HB3 -0.02 0.06 0.06 -0.04 3.93 3.99 1aqjA1 THR 135 H -0.08 0.05 -0.28 -0.55 8.28 7.42 1aqjA1 THR 135 HA -0.11 0.16 0.51 -0.75 4.39 4.19 1aqjA1 THR 135 HB -0.08 -0.14 -0.01 -0.04 4.32 4.05 1aqjA1 THR 135 HG23 -0.34 0.03 -0.15 -0.04 1.22 0.72 1aqjA1 TRP 136 H 0.05 0.43 -0.50 -0.55 7.97 7.41 1aqjA1 TRP 136 HA -1.38 -0.10 0.45 -0.75 4.62 2.84 1aqjA1 TRP 136 HB2 -0.04 -0.04 0.05 -0.04 3.23 3.15 1aqjA1 TRP 136 HB3 -0.11 0.22 0.16 -0.04 3.23 3.46 1aqjA1 TRP 136 HD1 -0.11 -0.01 -0.53 -0.04 7.22 6.52 1aqjA1 TRP 136 HE1 0.05 0.15 -0.22 -0.04 10.20 10.13 1aqjA1 TRP 136 HE3 0.19 0.05 -0.14 -0.04 7.59 7.64 1aqjA1 TRP 136 HZ2 0.13 0.04 -0.04 -0.04 7.44 7.53 1aqjA1 TRP 136 HZ3 0.03 -0.03 -0.08 -0.04 7.13 7.01 1aqjA1 TRP 136 HH2 0.24 -0.10 -0.06 -0.04 7.19 7.23 1aqjA1 LYS 137 H -1.05 0.17 0.23 -0.55 8.42 7.21 1aqjA1 LYS 137 HA -0.01 0.15 0.80 -0.75 4.32 4.51 1aqjA1 LYS 137 HB2 -0.16 0.08 -0.17 -0.04 1.87 1.59 1aqjA1 LYS 137 HB3 -0.24 0.21 0.20 -0.04 1.79 1.92 1aqjA1 LYS 137 HG2 -0.06 -0.12 -0.11 -0.04 1.46 1.13 1aqjA1 LYS 137 HG3 -0.04 0.03 0.07 -0.04 1.46 1.48 1aqjA1 LYS 137 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.63 1aqjA1 LYS 137 HD3 -0.05 -0.02 0.05 -0.04 1.68 1.62 1aqjA1 LYS 137 HE2 -0.01 -0.11 -0.10 -0.04 2.99 2.72 1aqjA1 LYS 137 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1aqjA1 GLY 138 H 0.04 0.18 0.12 -0.55 8.43 8.23 1aqjA1 GLY 138 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 1aqjA1 GLY 138 HA3 -0.02 -0.05 0.48 -0.51 4.01 3.90 1aqjA1 LYS 139 H 0.01 0.08 0.23 -0.55 8.42 8.19 1aqjA1 LYS 139 HA 0.21 0.11 0.56 -0.75 4.32 4.45 1aqjA1 LYS 139 HB2 0.08 0.00 0.11 -0.04 1.87 2.02 1aqjA1 LYS 139 HB3 0.07 -0.01 0.13 -0.04 1.79 1.93 1aqjA1 LYS 139 HG2 -0.00 -0.12 0.18 -0.04 1.46 1.48 1aqjA1 LYS 139 HG3 -0.03 0.22 -0.01 -0.04 1.46 1.60 1aqjA1 LYS 139 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1aqjA1 LYS 139 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 1aqjA1 LYS 139 HE2 0.03 -0.05 0.05 -0.04 2.99 2.97 1aqjA1 LYS 139 HE3 0.03 0.04 0.03 -0.04 2.99 3.05 1aqjA1 TYR 140 H -0.13 -0.01 0.02 -0.55 8.29 7.61 1aqjA1 TYR 140 HA -0.76 0.03 0.28 -0.75 4.56 3.36 1aqjA1 TYR 140 HB2 -1.30 0.11 -0.34 -0.04 3.06 1.48 1aqjA1 TYR 140 HB3 -1.82 0.07 0.04 -0.04 2.98 1.23 1aqjA1 TYR 140 HD2 -1.50 0.04 0.01 -0.04 7.15 5.65 1aqjA1 TYR 140 HE2 -0.37 -0.02 -0.11 -0.04 6.85 6.31 1aqjA1 ASN 141 H -1.39 0.26 0.16 -0.55 8.53 7.02 1aqjA1 ASN 141 HA -0.23 0.20 0.42 -0.75 4.76 4.39 1aqjA1 ASN 141 HB2 -0.13 0.16 -0.29 -0.04 2.88 2.59 1aqjA1 ASN 141 HB3 -0.68 -0.10 -0.02 -0.04 2.79 1.95 1aqjA1 ASN 141 HD21 0.14 0.01 0.04 -0.04 7.03 7.19 1aqjA1 ASN 141 HD22 0.10 0.10 -0.00 -0.04 7.74 7.90 1aqjA1 LEU 142 H -0.07 0.98 0.29 -0.55 8.37 9.03 1aqjA1 LEU 142 HA -0.04 0.01 0.40 -0.75 4.35 3.96 1aqjA1 LEU 142 HB2 0.07 0.04 -0.05 -0.04 1.64 1.66 1aqjA1 LEU 142 HB3 0.18 0.02 -0.05 -0.04 1.64 1.74 1aqjA1 LEU 142 HG 0.19 0.06 -0.10 -0.04 1.64 1.76 1aqjA1 LEU 142 HD13 0.19 -0.00 -0.16 -0.04 0.93 0.92 1aqjA1 LEU 142 HD23 0.33 -0.02 -0.01 -0.04 0.89 1.14 1aqjA1 TYR 143 H -0.05 -0.01 -0.21 -0.55 8.29 7.47 1aqjA1 TYR 143 HA -0.00 0.12 0.44 -0.75 4.56 4.36 1aqjA1 TYR 143 HB2 -0.07 0.07 0.05 -0.04 3.06 3.07 1aqjA1 TYR 143 HB3 -0.02 0.10 0.08 -0.04 2.98 3.11 1aqjA1 TYR 143 HD2 -0.20 -0.03 -0.16 -0.04 7.15 6.72 1aqjA1 TYR 143 HE2 -0.36 0.01 -0.05 -0.04 6.85 6.41 1aqjA1 GLY 144 H -0.75 0.37 -0.24 -0.55 8.43 7.27 1aqjA1 GLY 144 HA2 -0.22 0.10 0.44 -0.51 4.01 3.82 1aqjA1 GLY 144 HA3 -0.77 0.05 0.29 -0.51 4.01 3.07 1aqjA1 ALA 145 H -0.31 0.23 -0.15 -0.55 8.40 7.63 1aqjA1 ALA 145 HA -0.41 0.04 0.32 -0.75 4.34 3.53 1aqjA1 ALA 145 HB3 -0.63 0.04 0.05 -0.04 1.41 0.83 1aqjA1 PHE 146 H 0.26 0.45 -0.14 -0.55 8.34 8.36 1aqjA1 PHE 146 HA 0.25 0.02 0.40 -0.75 4.62 4.53 1aqjA1 PHE 146 HB2 0.10 0.08 0.13 -0.04 3.15 3.42 1aqjA1 PHE 146 HB3 0.26 0.03 -0.04 -0.04 3.06 3.27 1aqjA1 PHE 146 HD2 -0.09 0.23 0.02 -0.04 7.28 7.40 1aqjA1 PHE 146 HE2 -0.03 -0.06 -0.01 -0.04 7.38 7.24 1aqjA1 PHE 146 HZ 0.08 -0.09 0.03 -0.04 7.32 7.30 1aqjA1 LEU 147 H 0.17 0.35 -0.39 -0.55 8.37 7.96 1aqjA1 LEU 147 HA -0.03 0.03 0.26 -0.75 4.35 3.86 1aqjA1 LEU 147 HB2 -0.03 0.13 0.19 -0.04 1.64 1.90 1aqjA1 LEU 147 HB3 -0.10 -0.00 -0.08 -0.04 1.64 1.42 1aqjA1 LEU 147 HG 0.15 0.04 -0.01 -0.04 1.64 1.78 1aqjA1 LEU 147 HD13 -0.35 -0.03 -0.09 -0.04 0.93 0.43 1aqjA1 LEU 147 HD23 -0.28 -0.00 -0.09 -0.04 0.89 0.47 1aqjA1 GLU 148 H -0.06 0.47 -0.06 -0.55 8.60 8.41 1aqjA1 GLU 148 HA -0.03 0.04 0.30 -0.75 4.29 3.85 1aqjA1 GLU 148 HB2 -0.31 -0.04 0.06 -0.04 2.09 1.76 1aqjA1 GLU 148 HB3 -0.07 0.04 0.09 -0.04 1.99 2.00 1aqjA1 GLU 148 HG2 -0.14 0.11 -0.21 -0.04 2.34 2.06 1aqjA1 GLU 148 HG3 -1.26 0.02 -0.00 -0.04 2.34 1.06 1aqjA1 LYS 149 H 0.00 0.57 -0.18 -0.55 8.42 8.26 1aqjA1 LYS 149 HA 0.07 0.06 0.40 -0.75 4.32 4.08 1aqjA1 LYS 149 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 1aqjA1 LYS 149 HB3 0.02 -0.01 0.12 -0.04 1.79 1.87 1aqjA1 LYS 149 HG2 -0.92 -0.04 -0.12 -0.04 1.46 0.35 1aqjA1 LYS 149 HG3 -0.40 -0.02 -0.23 -0.04 1.46 0.76 1aqjA1 LYS 149 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.55 1aqjA1 LYS 149 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1aqjA1 LYS 149 HE2 -0.31 0.13 -0.01 -0.04 2.99 2.75 1aqjA1 LYS 149 HE3 -0.29 -0.10 -0.07 -0.04 2.99 2.50 1aqjA1 ALA 150 H 0.22 0.81 -0.09 -0.55 8.40 8.78 1aqjA1 ALA 150 HA 0.31 -0.06 0.24 -0.75 4.34 4.08 1aqjA1 ALA 150 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.39 1aqjA1 VAL 151 H 0.03 0.65 -0.21 -0.55 8.24 8.16 1aqjA1 VAL 151 HA 0.02 -0.00 0.29 -0.75 4.13 3.69 1aqjA1 VAL 151 HB 0.24 0.09 0.04 -0.04 2.12 2.44 1aqjA1 VAL 151 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.65 1aqjA1 VAL 151 HG23 -0.44 0.03 -0.09 -0.04 0.95 0.41 1aqjA1 ARG 152 H 0.11 0.46 -0.32 -0.55 8.46 8.16 1aqjA1 ARG 152 HA 0.10 0.09 0.60 -0.75 4.34 4.37 1aqjA1 ARG 152 HB2 0.06 0.09 0.16 -0.04 1.90 2.17 1aqjA1 ARG 152 HB3 0.04 -0.07 0.11 -0.04 1.80 1.84 1aqjA1 ARG 152 HG2 0.16 -0.03 -0.00 -0.04 1.67 1.76 1aqjA1 ARG 152 HG3 0.20 0.17 0.04 -0.04 1.67 2.04 1aqjA1 ARG 152 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1aqjA1 ARG 152 HD3 0.04 -0.01 0.02 -0.04 3.22 3.22 1aqjA1 LEU 153 H 0.11 0.43 -0.26 -0.55 8.37 8.09 1aqjA1 LEU 153 HA 0.10 0.14 0.72 -0.75 4.35 4.56 1aqjA1 LEU 153 HB2 0.20 0.06 0.01 -0.04 1.64 1.87 1aqjA1 LEU 153 HB3 0.33 -0.11 0.12 -0.04 1.64 1.93 1aqjA1 LEU 153 HG 0.03 0.16 -0.14 -0.04 1.64 1.65 1aqjA1 LEU 153 HD13 0.19 -0.04 -0.11 -0.04 0.93 0.93 1aqjA1 LEU 153 HD23 -0.09 0.03 -0.12 -0.04 0.89 0.68 1aqjA1 LEU 154 H 0.12 0.29 -0.44 -0.55 8.37 7.78 1aqjA1 LEU 154 HA 0.14 0.09 0.62 -0.75 4.35 4.46 1aqjA1 LEU 154 HB2 0.13 0.12 0.09 -0.04 1.64 1.94 1aqjA1 LEU 154 HB3 0.12 0.02 -0.07 -0.04 1.64 1.67 1aqjA1 LEU 154 HG 0.09 -0.08 -0.25 -0.04 1.64 1.36 1aqjA1 LEU 154 HD13 0.09 0.05 -0.30 -0.04 0.93 0.72 1aqjA1 LEU 154 HD23 0.22 -0.04 -0.29 -0.04 0.89 0.74 1aqjA1 LYS 155 H 0.08 0.56 0.26 -0.55 8.42 8.76 1aqjA1 LYS 155 HA 0.03 0.13 0.65 -0.75 4.32 4.38 1aqjA1 LYS 155 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 1aqjA1 LYS 155 HB3 0.01 -0.08 -0.05 -0.04 1.79 1.63 1aqjA1 LYS 155 HG2 0.03 0.16 -0.03 -0.04 1.46 1.58 1aqjA1 LYS 155 HG3 0.02 0.13 -0.23 -0.04 1.46 1.33 1aqjA1 LYS 155 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.54 1aqjA1 LYS 155 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1aqjA1 LYS 155 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.77 1aqjA1 LYS 155 HE3 -0.02 -0.02 -0.36 -0.04 2.99 2.55 1aqjA1 PRO 156 HA 0.01 0.19 0.58 -0.51 4.44 4.70 1aqjA1 PRO 156 HB2 0.00 -0.04 0.14 -0.04 2.28 2.34 1aqjA1 PRO 156 HB3 0.00 0.03 0.15 -0.04 2.02 2.17 1aqjA1 PRO 156 HG2 0.01 -0.03 0.13 -0.04 2.03 2.09 1aqjA1 PRO 156 HG3 0.01 0.09 0.15 -0.04 2.03 2.24 1aqjA1 PRO 156 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 1aqjA1 PRO 156 HD3 0.01 0.16 0.25 -0.04 3.65 4.02 1aqjA1 GLY 157 H -0.02 0.59 0.23 -0.55 8.43 8.69 1aqjA1 GLY 157 HA2 -0.03 -0.05 0.19 -0.51 4.01 3.61 1aqjA1 GLY 157 HA3 -0.01 0.04 0.54 -0.51 4.01 4.07 1aqjA1 GLY 158 H 0.02 0.67 -0.12 -0.55 8.43 8.46 1aqjA1 GLY 158 HA2 0.02 0.11 0.59 -0.51 4.01 4.22 1aqjA1 GLY 158 HA3 0.05 0.02 0.39 -0.51 4.01 3.95 1aqjA1 VAL 159 H 0.01 0.71 0.49 -0.55 8.24 8.90 1aqjA1 VAL 159 HA -0.01 0.31 1.21 -0.75 4.13 4.89 1aqjA1 VAL 159 HB -0.04 0.02 0.25 -0.04 2.12 2.31 1aqjA1 VAL 159 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1aqjA1 VAL 159 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.83 1aqjA1 LEU 160 H 0.05 0.74 0.42 -0.55 8.37 9.04 1aqjA1 LEU 160 HA -0.08 0.19 1.00 -0.75 4.35 4.71 1aqjA1 LEU 160 HB2 -0.07 0.04 -0.12 -0.04 1.64 1.45 1aqjA1 LEU 160 HB3 0.08 0.01 0.10 -0.04 1.64 1.78 1aqjA1 LEU 160 HG -0.79 0.02 -0.12 -0.04 1.64 0.70 1aqjA1 LEU 160 HD13 -0.39 -0.01 -0.18 -0.04 0.93 0.30 1aqjA1 LEU 160 HD23 -0.34 -0.02 -0.31 -0.04 0.89 0.19 1aqjA1 VAL 161 H -0.06 0.74 0.35 -0.55 8.24 8.72 1aqjA1 VAL 161 HA -0.00 0.32 1.00 -0.75 4.13 4.69 1aqjA1 VAL 161 HB -0.06 -0.08 0.19 -0.04 2.12 2.13 1aqjA1 VAL 161 HG13 -0.08 0.02 -0.07 -0.04 0.97 0.80 1aqjA1 VAL 161 HG23 -0.06 0.00 -0.26 -0.04 0.95 0.59 1aqjA1 PHE 162 H 0.11 0.52 0.29 -0.55 8.34 8.71 1aqjA1 PHE 162 HA -0.18 0.38 1.06 -0.75 4.62 5.13 1aqjA1 PHE 162 HB2 -0.08 -0.01 0.00 -0.04 3.15 3.02 1aqjA1 PHE 162 HB3 -0.09 -0.01 -0.17 -0.04 3.06 2.75 1aqjA1 PHE 162 HD2 -0.12 0.14 -0.28 -0.04 7.28 6.99 1aqjA1 PHE 162 HE2 -0.04 -0.03 -0.41 -0.04 7.38 6.86 1aqjA1 PHE 162 HZ -0.06 -0.02 -0.17 -0.04 7.32 7.03 1aqjA1 VAL 163 H -0.06 0.42 0.33 -0.55 8.24 8.38 1aqjA1 VAL 163 HA 0.07 0.22 1.02 -0.75 4.13 4.69 1aqjA1 VAL 163 HB 0.11 -0.01 -0.00 -0.04 2.12 2.19 1aqjA1 VAL 163 HG13 0.15 0.02 0.15 -0.04 0.97 1.25 1aqjA1 VAL 163 HG23 0.18 -0.01 -0.09 -0.04 0.95 0.99 1aqjA1 VAL 164 H -0.00 0.68 0.34 -0.55 8.24 8.71 1aqjA1 VAL 164 HA -0.48 0.16 0.69 -0.75 4.13 3.74 1aqjA1 VAL 164 HB -1.13 -0.05 0.13 -0.04 2.12 1.03 1aqjA1 VAL 164 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.59 1aqjA1 VAL 164 HG23 -0.10 0.03 -0.14 -0.04 0.95 0.70 1aqjA1 PRO 165 HA -0.19 0.31 0.72 -0.51 4.44 4.77 1aqjA1 PRO 165 HB2 -0.27 -0.16 0.08 -0.04 2.28 1.89 1aqjA1 PRO 165 HB3 -0.18 0.11 0.17 -0.04 2.02 2.08 1aqjA1 PRO 165 HG2 -0.57 -0.03 0.08 -0.04 2.03 1.47 1aqjA1 PRO 165 HG3 -0.73 0.13 0.02 -0.04 2.03 1.41 1aqjA1 PRO 165 HD2 -1.98 0.02 0.20 -0.04 3.68 1.87 1aqjA1 PRO 165 HD3 -1.92 0.20 0.17 -0.04 3.65 2.06 1aqjA1 ALA 166 H -0.09 0.57 0.26 -0.55 8.40 8.59 1aqjA1 ALA 166 HA -0.36 0.16 0.55 -0.75 4.34 3.94 1aqjA1 ALA 166 HB3 -0.28 0.03 0.01 -0.04 1.41 1.13 1aqjA1 THR 167 H -0.10 0.09 -0.31 -0.55 8.28 7.41 1aqjA1 THR 167 HA -0.05 0.11 0.27 -0.75 4.39 3.97 1aqjA1 THR 167 HB 0.08 -0.07 0.03 -0.04 4.32 4.33 1aqjA1 THR 167 HG23 0.03 0.02 0.11 -0.04 1.22 1.34 1aqjA1 TRP 168 H -0.09 0.22 -0.30 -0.55 7.97 7.26 1aqjA1 TRP 168 HA -0.62 -0.03 0.19 -0.75 4.62 3.41 1aqjA1 TRP 168 HB2 -0.23 0.04 0.03 -0.04 3.23 3.03 1aqjA1 TRP 168 HB3 -0.90 -0.08 -0.01 -0.04 3.23 2.20 1aqjA1 TRP 168 HD1 -0.26 0.12 -0.03 -0.04 7.22 7.00 1aqjA1 TRP 168 HE1 -0.17 0.04 -0.17 -0.04 10.20 9.86 1aqjA1 TRP 168 HE3 0.12 -0.01 -0.18 -0.04 7.59 7.48 1aqjA1 TRP 168 HZ2 -0.05 -0.00 -0.18 -0.04 7.44 7.17 1aqjA1 TRP 168 HZ3 0.24 0.04 -0.14 -0.04 7.13 7.23 1aqjA1 TRP 168 HH2 -0.04 0.03 -0.16 -0.04 7.19 6.98 1aqjA1 LEU 169 H -0.75 0.38 -0.68 -0.55 8.37 6.77 1aqjA1 LEU 169 HA -0.80 0.10 0.45 -0.75 4.35 3.34 1aqjA1 LEU 169 HB2 -0.67 0.05 0.10 -0.04 1.64 1.08 1aqjA1 LEU 169 HB3 -0.62 0.03 0.06 -0.04 1.64 1.07 1aqjA1 LEU 169 HG -1.18 0.02 0.03 -0.04 1.64 0.46 1aqjA1 LEU 169 HD13 -1.30 -0.01 -0.06 -0.04 0.93 -0.48 1aqjA1 LEU 169 HD23 -1.61 -0.02 -0.11 -0.04 0.89 -0.89 1aqjA1 VAL 170 H -0.10 0.20 -0.01 -0.55 8.24 7.78 1aqjA1 VAL 170 HA 0.06 0.22 0.97 -0.75 4.13 4.62 1aqjA1 VAL 170 HB 0.04 -0.11 -0.06 -0.04 2.12 1.96 1aqjA1 VAL 170 HG13 0.29 0.02 -0.12 -0.04 0.97 1.12 1aqjA1 VAL 170 HG23 0.08 -0.01 0.00 -0.04 0.95 0.99 1aqjA1 LEU 171 H 0.10 0.47 0.15 -0.55 8.37 8.55 1aqjA1 LEU 171 HA 0.14 -0.02 0.44 -0.75 4.35 4.15 1aqjA1 LEU 171 HB2 0.53 0.07 -0.06 -0.04 1.64 2.13 1aqjA1 LEU 171 HB3 0.30 -0.18 0.01 -0.04 1.64 1.73 1aqjA1 LEU 171 HG 0.15 0.13 0.10 -0.04 1.64 1.98 1aqjA1 LEU 171 HD13 0.28 -0.01 -0.01 -0.04 0.93 1.14 1aqjA1 LEU 171 HD23 0.14 -0.01 0.02 -0.04 0.89 1.00 1aqjA1 GLU 172 H 0.11 0.08 0.19 -0.55 8.60 8.43 1aqjA1 GLU 172 HA 0.10 0.23 0.44 -0.75 4.29 4.31 1aqjA1 GLU 172 HB2 0.06 -0.01 0.16 -0.04 2.09 2.26 1aqjA1 GLU 172 HB3 0.04 -0.03 0.06 -0.04 1.99 2.02 1aqjA1 GLU 172 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 1aqjA1 GLU 172 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 1aqjA1 ASP 173 H 0.03 0.06 -0.05 -0.55 8.40 7.90 1aqjA1 ASP 173 HA -0.10 0.10 0.40 -0.75 4.63 4.28 1aqjA1 ASP 173 HB2 -0.32 -0.03 0.02 -0.04 2.71 2.34 1aqjA1 ASP 173 HB3 -0.36 0.15 0.11 -0.04 2.70 2.55 1aqjA1 PHE 174 H 0.21 0.21 -0.75 -0.55 8.34 7.46 1aqjA1 PHE 174 HA 0.22 0.14 0.79 -0.75 4.62 5.02 1aqjA1 PHE 174 HB2 0.22 0.25 -0.03 -0.04 3.15 3.55 1aqjA1 PHE 174 HB3 0.34 0.04 0.14 -0.04 3.06 3.54 1aqjA1 PHE 174 HD2 0.06 0.03 -0.13 -0.04 7.28 7.20 1aqjA1 PHE 174 HE2 -0.55 -0.03 -0.11 -0.04 7.38 6.64 1aqjA1 PHE 174 HZ -0.39 -0.00 -0.19 -0.04 7.32 6.70 1aqjA1 ALA 175 H 0.11 0.43 -0.30 -0.55 8.40 8.09 1aqjA1 ALA 175 HA 0.16 0.17 0.33 -0.75 4.34 4.25 1aqjA1 ALA 175 HB3 0.06 0.00 0.09 -0.04 1.41 1.53 1aqjA1 LEU 176 H 0.03 0.15 -0.18 -0.55 8.37 7.83 1aqjA1 LEU 176 HA 0.04 0.13 0.50 -0.75 4.35 4.27 1aqjA1 LEU 176 HB2 -0.07 0.09 0.08 -0.04 1.64 1.69 1aqjA1 LEU 176 HB3 -0.01 0.05 0.01 -0.04 1.64 1.65 1aqjA1 LEU 176 HG -0.02 -0.09 -0.02 -0.04 1.64 1.47 1aqjA1 LEU 176 HD13 -0.05 0.06 -0.08 -0.04 0.93 0.82 1aqjA1 LEU 176 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 1aqjA1 LEU 177 H 0.14 0.11 -0.26 -0.55 8.37 7.81 1aqjA1 LEU 177 HA 0.16 0.01 0.33 -0.75 4.35 4.10 1aqjA1 LEU 177 HB2 0.27 -0.02 0.09 -0.04 1.64 1.95 1aqjA1 LEU 177 HB3 0.36 0.17 0.10 -0.04 1.64 2.23 1aqjA1 LEU 177 HG 0.09 0.04 -0.21 -0.04 1.64 1.52 1aqjA1 LEU 177 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1aqjA1 LEU 177 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1aqjA1 ARG 178 H 0.30 0.56 -0.13 -0.55 8.46 8.63 1aqjA1 ARG 178 HA 0.51 -0.02 0.32 -0.75 4.34 4.40 1aqjA1 ARG 178 HB2 0.21 0.13 0.11 -0.04 1.90 2.31 1aqjA1 ARG 178 HB3 0.31 -0.08 -0.05 -0.04 1.80 1.94 1aqjA1 ARG 178 HG2 0.82 -0.14 -0.04 -0.04 1.67 2.27 1aqjA1 ARG 178 HG3 0.48 0.16 -0.02 -0.04 1.67 2.25 1aqjA1 ARG 178 HD2 0.56 0.01 -0.19 -0.04 3.22 3.56 1aqjA1 ARG 178 HD3 0.23 0.07 -0.01 -0.04 3.22 3.46 1aqjA1 GLU 179 H 0.06 0.32 -0.38 -0.55 8.60 8.06 1aqjA1 GLU 179 HA -0.24 0.19 0.43 -0.75 4.29 3.92 1aqjA1 GLU 179 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 1aqjA1 GLU 179 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.91 1aqjA1 GLU 179 HG2 -0.11 0.14 0.12 -0.04 2.34 2.44 1aqjA1 GLU 179 HG3 -0.03 0.19 0.15 -0.04 2.34 2.60 1aqjA1 PHE 180 H 0.20 0.59 -0.05 -0.55 8.34 8.53 1aqjA1 PHE 180 HA -0.00 0.01 0.37 -0.75 4.62 4.24 1aqjA1 PHE 180 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 1aqjA1 PHE 180 HB3 0.01 0.10 0.24 -0.04 3.06 3.37 1aqjA1 PHE 180 HD2 -0.04 0.00 -0.06 -0.04 7.28 7.15 1aqjA1 PHE 180 HE2 -0.08 0.02 -0.09 -0.04 7.38 7.19 1aqjA1 PHE 180 HZ -0.03 0.13 -0.05 -0.04 7.32 7.32 1aqjA1 LEU 181 H 0.19 0.74 -0.08 -0.55 8.37 8.68 1aqjA1 LEU 181 HA -0.26 -0.01 0.24 -0.75 4.35 3.56 1aqjA1 LEU 181 HB2 0.25 0.16 0.05 -0.04 1.64 2.05 1aqjA1 LEU 181 HB3 0.42 0.04 -0.18 -0.04 1.64 1.87 1aqjA1 LEU 181 HG -0.09 -0.00 -0.14 -0.04 1.64 1.36 1aqjA1 LEU 181 HD13 -0.19 -0.01 -0.13 -0.04 0.93 0.56 1aqjA1 LEU 181 HD23 -0.13 -0.02 -0.17 -0.04 0.89 0.53 1aqjA1 ALA 182 H -0.07 0.43 -0.35 -0.55 8.40 7.85 1aqjA1 ALA 182 HA 0.29 0.08 0.38 -0.75 4.34 4.34 1aqjA1 ALA 182 HB3 -0.81 0.05 -0.12 -0.04 1.41 0.49 1aqjA1 ARG 183 H -0.08 0.39 -0.41 -0.55 8.46 7.81 1aqjA1 ARG 183 HA -0.02 0.04 0.64 -0.75 4.34 4.24 1aqjA1 ARG 183 HB2 -0.05 0.03 0.10 -0.04 1.90 1.94 1aqjA1 ARG 183 HB3 -0.08 0.10 0.20 -0.04 1.80 1.99 1aqjA1 ARG 183 HG2 -0.02 -0.01 -0.12 -0.04 1.67 1.48 1aqjA1 ARG 183 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.58 1aqjA1 ARG 183 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 1aqjA1 ARG 183 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.08 1aqjA1 GLU 184 H -0.15 0.54 0.05 -0.55 8.60 8.49 1aqjA1 GLU 184 HA -0.03 0.03 0.52 -0.75 4.29 4.06 1aqjA1 GLU 184 HB2 -0.18 0.00 -0.03 -0.04 2.09 1.84 1aqjA1 GLU 184 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.89 1aqjA1 GLU 184 HG2 -0.73 0.24 0.05 -0.04 2.34 1.86 1aqjA1 GLU 184 HG3 -1.35 -0.09 -0.10 -0.04 2.34 0.76 1aqjA1 GLY 185 H 0.23 0.53 -0.15 -0.55 8.43 8.49 1aqjA1 GLY 185 HA2 -0.05 -0.10 0.29 -0.51 4.01 3.64 1aqjA1 GLY 185 HA3 -0.37 0.06 0.36 -0.51 4.01 3.56 1aqjA1 LYS 186 H -0.36 0.48 0.12 -0.55 8.42 8.10 1aqjA1 LYS 186 HA 0.06 0.21 0.68 -0.75 4.32 4.51 1aqjA1 LYS 186 HB2 -0.03 0.06 -0.08 -0.04 1.87 1.78 1aqjA1 LYS 186 HB3 -0.13 0.04 0.14 -0.04 1.79 1.80 1aqjA1 LYS 186 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.32 1aqjA1 LYS 186 HG3 0.01 -0.03 -0.37 -0.04 1.46 1.04 1aqjA1 LYS 186 HD2 0.07 0.31 -0.09 -0.04 1.69 1.94 1aqjA1 LYS 186 HD3 0.04 -0.19 -0.03 -0.04 1.68 1.46 1aqjA1 LYS 186 HE2 0.07 -0.01 -0.12 -0.04 2.99 2.89 1aqjA1 LYS 186 HE3 0.10 0.03 -0.24 -0.04 2.99 2.83 1aqjA1 THR 187 H 0.16 0.64 0.27 -0.55 8.28 8.80 1aqjA1 THR 187 HA 0.19 0.23 1.07 -0.75 4.39 5.13 1aqjA1 THR 187 HB 0.24 0.01 0.03 -0.04 4.32 4.56 1aqjA1 THR 187 HG23 0.24 -0.04 -0.24 -0.04 1.22 1.14 1aqjA1 SER 188 H 0.16 0.68 0.32 -0.55 8.46 9.07 1aqjA1 SER 188 HA 0.13 0.10 1.04 -0.75 4.49 5.01 1aqjA1 SER 188 HB2 0.18 0.04 0.20 -0.04 3.95 4.33 1aqjA1 SER 188 HB3 0.04 -0.03 0.01 -0.04 3.93 3.91 1aqjA1 VAL 189 H 0.07 0.67 0.35 -0.55 8.24 8.78 1aqjA1 VAL 189 HA 0.19 0.26 1.10 -0.75 4.13 4.93 1aqjA1 VAL 189 HB -0.10 -0.00 0.19 -0.04 2.12 2.16 1aqjA1 VAL 189 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.65 1aqjA1 VAL 189 HG23 0.15 -0.00 -0.19 -0.04 0.95 0.87 1aqjA1 TYR 190 H 0.37 0.85 0.31 -0.55 8.29 9.27 1aqjA1 TYR 190 HA 0.31 0.18 0.88 -0.75 4.56 5.18 1aqjA1 TYR 190 HB2 0.18 -0.06 0.14 -0.04 3.06 3.28 1aqjA1 TYR 190 HB3 0.19 0.02 -0.15 -0.04 2.98 3.00 1aqjA1 TYR 190 HD2 0.05 0.10 -0.13 -0.04 7.15 7.12 1aqjA1 TYR 190 HE2 -0.66 0.01 -0.11 -0.04 6.85 6.05 1aqjA1 TYR 191 H 0.41 0.67 0.23 -0.55 8.29 9.05 1aqjA1 TYR 191 HA 0.06 0.01 0.67 -0.75 4.56 4.55 1aqjA1 TYR 191 HB2 0.37 0.03 0.10 -0.04 3.06 3.53 1aqjA1 TYR 191 HB3 0.24 -0.00 0.28 -0.04 2.98 3.45 1aqjA1 TYR 191 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.09 1aqjA1 TYR 191 HE2 0.10 -0.01 -0.09 -0.04 6.85 6.80 1aqjA1 LEU 192 H -0.39 0.38 0.43 -0.55 8.37 8.24 1aqjA1 LEU 192 HA -0.48 0.14 0.80 -0.75 4.35 4.06 1aqjA1 LEU 192 HB2 -0.37 0.04 -0.07 -0.04 1.64 1.20 1aqjA1 LEU 192 HB3 -0.54 -0.04 -0.10 -0.04 1.64 0.91 1aqjA1 LEU 192 HG -0.24 0.03 -0.17 -0.04 1.64 1.22 1aqjA1 LEU 192 HD13 -0.32 -0.01 -0.14 -0.04 0.93 0.42 1aqjA1 LEU 192 HD23 -1.20 0.01 -0.18 -0.04 0.89 -0.52 1aqjA1 GLY 193 H -0.62 0.75 0.38 -0.55 8.43 8.40 1aqjA1 GLY 193 HA2 -0.42 -0.00 0.34 -0.51 4.01 3.42 1aqjA1 GLY 193 HA3 -0.35 0.21 0.76 -0.51 4.01 4.12 1aqjA1 GLU 194 H -0.05 0.18 0.11 -0.55 8.60 8.29 1aqjA1 GLU 194 HA -0.02 0.36 0.72 -0.75 4.29 4.60 1aqjA1 GLU 194 HB2 0.00 0.04 0.21 -0.04 2.09 2.30 1aqjA1 GLU 194 HB3 0.03 0.03 0.14 -0.04 1.99 2.15 1aqjA1 GLU 194 HG2 0.04 -0.02 -0.51 -0.04 2.34 1.81 1aqjA1 GLU 194 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.26 1aqjA1 VAL 195 H -0.26 0.36 -0.11 -0.55 8.24 7.68 1aqjA1 VAL 195 HA -0.08 0.17 0.57 -0.75 4.13 4.05 1aqjA1 VAL 195 HB -0.10 -0.03 0.07 -0.04 2.12 2.02 1aqjA1 VAL 195 HG13 -0.10 -0.02 -0.29 -0.04 0.97 0.52 1aqjA1 VAL 195 HG23 -0.62 0.02 -0.15 -0.04 0.95 0.16 1aqjA1 PHE 196 H -0.00 0.08 -0.28 -0.55 8.34 7.59 1aqjA1 PHE 196 HA 0.02 0.25 0.82 -0.75 4.62 4.95 1aqjA1 PHE 196 HB2 0.02 0.13 0.07 -0.04 3.15 3.32 1aqjA1 PHE 196 HB3 0.01 0.03 0.10 -0.04 3.06 3.16 1aqjA1 PHE 196 HD2 0.03 0.23 -0.07 -0.04 7.28 7.44 1aqjA1 PHE 196 HE2 0.06 -0.07 -0.18 -0.04 7.38 7.16 1aqjA1 PHE 196 HZ 0.08 -0.02 -0.13 -0.04 7.32 7.22 1aqjA1 PRO 197 HA 0.06 0.01 0.34 -0.51 4.44 4.34 1aqjA1 PRO 197 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 1aqjA1 PRO 197 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 1aqjA1 PRO 197 HG2 0.06 0.06 0.06 -0.04 2.03 2.16 1aqjA1 PRO 197 HG3 0.06 -0.02 0.09 -0.04 2.03 2.12 1aqjA1 PRO 197 HD2 0.18 0.25 0.25 -0.04 3.68 4.32 1aqjA1 PRO 197 HD3 0.22 0.18 0.28 -0.04 3.65 4.29 1aqjA1 GLN 198 H 0.11 0.16 -0.33 -0.55 8.47 7.86 1aqjA1 GLN 198 HA 0.04 -0.01 0.55 -0.75 4.36 4.19 1aqjA1 GLN 198 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1aqjA1 GLN 198 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 1aqjA1 GLN 198 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 1aqjA1 GLN 198 HG3 0.05 0.19 -0.22 -0.04 2.39 2.37 1aqjA1 GLN 198 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.89 1aqjA1 GLN 198 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1aqjA1 LYS 199 H 0.04 0.09 0.15 -0.55 8.42 8.14 1aqjA1 LYS 199 HA 0.06 0.15 0.54 -0.75 4.32 4.32 1aqjA1 LYS 199 HB2 0.03 -0.01 0.08 -0.04 1.87 1.92 1aqjA1 LYS 199 HB3 0.03 -0.18 0.19 -0.04 1.79 1.78 1aqjA1 LYS 199 HG2 0.03 0.09 0.07 -0.04 1.46 1.61 1aqjA1 LYS 199 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 1aqjA1 LYS 199 HD2 0.03 -0.08 0.05 -0.04 1.69 1.64 1aqjA1 LYS 199 HD3 0.05 0.15 -0.23 -0.04 1.68 1.61 1aqjA1 LYS 199 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1aqjA1 LYS 199 HE3 0.02 -0.12 -0.00 -0.04 2.99 2.85 1aqjA1 LYS 200 H 0.03 0.12 0.11 -0.55 8.42 8.14 1aqjA1 LYS 200 HA 0.03 0.00 0.31 -0.75 4.32 3.90 1aqjA1 LYS 200 HB2 0.03 0.31 0.02 -0.04 1.87 2.19 1aqjA1 LYS 200 HB3 0.02 -0.03 0.23 -0.04 1.79 1.97 1aqjA1 LYS 200 HG2 0.02 -0.06 -0.12 -0.04 1.46 1.26 1aqjA1 LYS 200 HG3 0.02 0.01 -0.05 -0.04 1.46 1.40 1aqjA1 LYS 200 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1aqjA1 LYS 200 HD3 0.01 0.00 0.08 -0.04 1.68 1.73 1aqjA1 LYS 200 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1aqjA1 LYS 200 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1aqjA1 VAL 201 H 0.07 0.10 -0.44 -0.55 8.24 7.42 1aqjA1 VAL 201 HA 0.05 0.13 0.78 -0.75 4.13 4.34 1aqjA1 VAL 201 HB 0.18 0.11 0.03 -0.04 2.12 2.40 1aqjA1 VAL 201 HG13 0.12 -0.03 -0.12 -0.04 0.97 0.90 1aqjA1 VAL 201 HG23 0.06 0.04 -0.27 -0.04 0.95 0.74 1aqjA1 SER 202 H 0.05 0.24 -0.02 -0.55 8.46 8.19 1aqjA1 SER 202 HA 0.00 -0.04 0.12 -0.75 4.49 3.82 1aqjA1 SER 202 HB2 0.12 0.15 0.01 -0.04 3.95 4.19 1aqjA1 SER 202 HB3 0.13 -0.01 0.09 -0.04 3.93 4.11 1aqjA1 ALA 203 H -0.14 0.95 0.35 -0.55 8.40 9.02 1aqjA1 ALA 203 HA -0.05 0.18 1.05 -0.75 4.34 4.77 1aqjA1 ALA 203 HB3 -0.07 0.02 0.03 -0.04 1.41 1.34 1aqjA1 VAL 204 H -0.04 0.83 0.38 -0.55 8.24 8.86 1aqjA1 VAL 204 HA -0.04 0.07 0.95 -0.75 4.13 4.35 1aqjA1 VAL 204 HB -0.05 -0.11 -0.29 -0.04 2.12 1.63 1aqjA1 VAL 204 HG13 0.21 0.03 -0.34 -0.04 0.97 0.83 1aqjA1 VAL 204 HG23 0.06 -0.01 -0.18 -0.04 0.95 0.78 1aqjA1 VAL 205 H 0.15 0.70 0.34 -0.55 8.24 8.88 1aqjA1 VAL 205 HA 0.10 0.29 1.13 -0.75 4.13 4.90 1aqjA1 VAL 205 HB 0.22 -0.04 0.14 -0.04 2.12 2.39 1aqjA1 VAL 205 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.67 1aqjA1 VAL 205 HG23 0.10 -0.02 -0.10 -0.04 0.95 0.89 1aqjA1 ILE 206 H 0.13 0.55 0.29 -0.55 8.25 8.67 1aqjA1 ILE 206 HA 0.24 0.32 1.21 -0.75 4.18 5.20 1aqjA1 ILE 206 HB 0.25 -0.03 -0.05 -0.04 1.89 2.02 1aqjA1 ILE 206 HG12 0.08 -0.01 -0.55 -0.04 1.49 0.97 1aqjA1 ILE 206 HG13 0.17 0.08 -0.18 -0.04 1.21 1.24 1aqjA1 ILE 206 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1aqjA1 ILE 206 HD13 -0.15 -0.01 -0.16 -0.04 0.88 0.52 1aqjA1 ARG 207 H 0.22 0.61 0.29 -0.55 8.46 9.02 1aqjA1 ARG 207 HA 0.05 0.34 1.11 -0.75 4.34 5.08 1aqjA1 ARG 207 HB2 0.04 -0.05 0.02 -0.04 1.90 1.88 1aqjA1 ARG 207 HB3 0.21 -0.09 0.19 -0.04 1.80 2.07 1aqjA1 ARG 207 HG2 0.03 0.04 -0.25 -0.04 1.67 1.45 1aqjA1 ARG 207 HG3 -0.02 0.05 -0.05 -0.04 1.67 1.62 1aqjA1 ARG 207 HD2 -0.04 0.09 -0.04 -0.04 3.22 3.19 1aqjA1 ARG 207 HD3 0.09 -0.11 -0.04 -0.04 3.22 3.12 1aqjA1 PHE 208 H 0.13 0.69 0.30 -0.55 8.34 8.91 1aqjA1 PHE 208 HA 0.03 0.28 1.07 -0.75 4.62 5.24 1aqjA1 PHE 208 HB2 -0.03 -0.08 -0.13 -0.04 3.15 2.87 1aqjA1 PHE 208 HB3 -0.08 -0.05 0.05 -0.04 3.06 2.94 1aqjA1 PHE 208 HD2 -0.00 -0.06 -0.29 -0.04 7.28 6.89 1aqjA1 PHE 208 HE2 -0.02 0.15 -0.22 -0.04 7.38 7.24 1aqjA1 PHE 208 HZ -0.11 -0.01 -0.52 -0.04 7.32 6.63 1aqjA1 GLN 209 H -0.54 0.63 0.27 -0.55 8.47 8.29 1aqjA1 GLN 209 HA -0.18 0.39 1.01 -0.75 4.36 4.83 1aqjA1 GLN 209 HB2 -0.10 -0.02 -0.04 -0.04 2.15 1.94 1aqjA1 GLN 209 HB3 -0.18 -0.06 0.14 -0.04 2.02 1.88 1aqjA1 GLN 209 HG2 -0.11 -0.10 -0.23 -0.04 2.40 1.91 1aqjA1 GLN 209 HG3 -0.08 0.23 -0.13 -0.04 2.39 2.37 1aqjA1 GLN 209 HE21 -0.01 -0.09 -0.03 -0.04 6.97 6.80 1aqjA1 GLN 209 HE22 -0.02 0.21 -0.02 -0.04 7.69 7.81 1aqjA1 LYS 210 H -0.14 0.78 0.08 -0.55 8.42 8.58 1aqjA1 LYS 210 HA -0.30 0.12 0.45 -0.75 4.32 3.83 1aqjA1 LYS 210 HB2 0.15 0.05 0.04 -0.04 1.87 2.07 1aqjA1 LYS 210 HB3 0.02 -0.14 0.23 -0.04 1.79 1.87 1aqjA1 LYS 210 HG2 0.05 -0.08 0.08 -0.04 1.46 1.48 1aqjA1 LYS 210 HG3 0.21 0.03 -0.01 -0.04 1.46 1.65 1aqjA1 LYS 210 HD2 0.16 0.05 -0.01 -0.04 1.69 1.86 1aqjA1 LYS 210 HD3 0.08 -0.00 -0.27 -0.04 1.68 1.45 1aqjA1 LYS 210 HE2 0.06 -0.12 0.01 -0.04 2.99 2.90 1aqjA1 LYS 210 HE3 0.09 -0.07 -0.01 -0.04 2.99 2.96 1aqjA1 SER 211 H -0.23 0.61 -0.18 -0.55 8.46 8.11 1aqjA1 SER 211 HA -0.04 0.06 0.63 -0.75 4.49 4.38 1aqjA1 SER 211 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.01 1aqjA1 SER 211 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.81 1aqjA1 GLY 212 H -0.03 0.21 0.03 -0.55 8.43 8.09 1aqjA1 GLY 212 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 1aqjA1 GLY 212 HA3 0.00 0.05 0.21 -0.51 4.01 3.76 1aqjA1 LYS 213 H 0.05 0.52 -0.06 -0.55 8.42 8.38 1aqjA1 LYS 213 HA 0.04 0.00 0.37 -0.75 4.32 3.97 1aqjA1 LYS 213 HB2 0.00 0.15 -0.23 -0.04 1.87 1.75 1aqjA1 LYS 213 HB3 0.04 -0.24 0.21 -0.04 1.79 1.76 1aqjA1 LYS 213 HG2 0.01 0.16 0.22 -0.04 1.46 1.81 1aqjA1 LYS 213 HG3 0.02 -0.08 0.08 -0.04 1.46 1.44 1aqjA1 LYS 213 HD2 0.02 -0.15 0.11 -0.04 1.69 1.63 1aqjA1 LYS 213 HD3 0.03 0.08 0.11 -0.04 1.68 1.86 1aqjA1 LYS 213 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1aqjA1 LYS 213 HE3 0.02 0.04 0.05 -0.04 2.99 3.05 1aqjA1 GLY 214 H 0.07 -0.01 0.11 -0.55 8.43 8.05 1aqjA1 GLY 214 HA2 0.23 0.36 1.03 -0.51 4.01 5.12 1aqjA1 GLY 214 HA3 0.12 -0.13 0.53 -0.51 4.01 4.02 1aqjA1 LEU 215 H 0.13 0.41 0.25 -0.55 8.37 8.61 1aqjA1 LEU 215 HA -0.01 0.51 1.06 -0.75 4.35 5.16 1aqjA1 LEU 215 HB2 -0.37 0.09 -0.08 -0.04 1.64 1.24 1aqjA1 LEU 215 HB3 -0.23 -0.10 0.20 -0.04 1.64 1.47 1aqjA1 LEU 215 HG -1.75 0.00 -0.06 -0.04 1.64 -0.21 1aqjA1 LEU 215 HD13 -0.46 -0.04 -0.23 -0.04 0.93 0.16 1aqjA1 LEU 215 HD23 -0.33 0.00 -0.03 -0.04 0.89 0.49 1aqjA1 SER 216 H -0.00 0.57 0.44 -0.55 8.46 8.92 1aqjA1 SER 216 HA -0.12 0.14 1.12 -0.75 4.49 4.88 1aqjA1 SER 216 HB2 0.24 -0.02 0.17 -0.04 3.95 4.30 1aqjA1 SER 216 HB3 -0.31 0.01 0.07 -0.04 3.93 3.67 1aqjA1 LEU 217 H -0.17 0.85 0.46 -0.55 8.37 8.97 1aqjA1 LEU 217 HA -0.07 0.21 1.07 -0.75 4.35 4.80 1aqjA1 LEU 217 HB2 -0.14 -0.01 0.02 -0.04 1.64 1.47 1aqjA1 LEU 217 HB3 -0.01 -0.11 0.24 -0.04 1.64 1.73 1aqjA1 LEU 217 HG -0.44 0.01 -0.10 -0.04 1.64 1.06 1aqjA1 LEU 217 HD13 -0.56 0.02 -0.00 -0.04 0.93 0.35 1aqjA1 LEU 217 HD23 -0.81 -0.03 -0.11 -0.04 0.89 -0.09 1aqjA1 TRP 218 H 0.24 0.83 0.48 -0.55 7.97 8.98 1aqjA1 TRP 218 HA 0.19 0.08 1.27 -0.75 4.62 5.41 1aqjA1 TRP 218 HB2 -0.21 -0.04 0.05 -0.04 3.23 2.98 1aqjA1 TRP 218 HB3 0.13 0.05 0.01 -0.04 3.23 3.38 1aqjA1 TRP 218 HD1 -0.50 0.11 -0.29 -0.04 7.22 6.50 1aqjA1 TRP 218 HE1 -0.19 0.01 -0.10 -0.04 10.20 9.88 1aqjA1 TRP 218 HE3 0.16 -0.06 -0.56 -0.04 7.59 7.09 1aqjA1 TRP 218 HZ2 0.03 0.03 -0.07 -0.04 7.44 7.39 1aqjA1 TRP 218 HZ3 0.12 0.01 -0.14 -0.04 7.13 7.08 1aqjA1 TRP 218 HH2 0.08 0.02 -0.06 -0.04 7.19 7.19 1aqjA1 ASP 219 H 0.51 0.91 0.46 -0.55 8.40 9.73 1aqjA1 ASP 219 HA 0.38 0.10 0.88 -0.75 4.63 5.23 1aqjA1 ASP 219 HB2 0.53 -0.03 0.06 -0.04 2.71 3.23 1aqjA1 ASP 219 HB3 0.35 0.01 0.06 -0.04 2.70 3.08 1aqjA1 THR 220 H 0.20 0.26 0.27 -0.55 8.28 8.45 1aqjA1 THR 220 HA 0.18 0.31 0.87 -0.75 4.39 5.00 1aqjA1 THR 220 HB 0.00 -0.09 -0.05 -0.04 4.32 4.13 1aqjA1 THR 220 HG23 -0.11 -0.03 -0.34 -0.04 1.22 0.70 1aqjA1 GLN 221 H 0.12 0.27 0.26 -0.55 8.47 8.57 1aqjA1 GLN 221 HA 0.08 0.12 0.92 -0.75 4.36 4.74 1aqjA1 GLN 221 HB2 0.09 0.03 -0.04 -0.04 2.15 2.20 1aqjA1 GLN 221 HB3 0.06 -0.06 0.15 -0.04 2.02 2.13 1aqjA1 GLN 221 HG2 0.02 0.08 -0.08 -0.04 2.40 2.38 1aqjA1 GLN 221 HG3 0.05 -0.01 0.10 -0.04 2.39 2.48 1aqjA1 GLN 221 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1aqjA1 GLN 221 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1aqjA1 GLU 222 H 0.05 0.14 0.13 -0.55 8.60 8.37 1aqjA1 GLU 222 HA -0.19 0.11 0.65 -0.75 4.29 4.10 1aqjA1 GLU 222 HB2 0.05 0.04 0.07 -0.04 2.09 2.21 1aqjA1 GLU 222 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.04 1aqjA1 GLU 222 HG2 -0.05 -0.03 -0.06 -0.04 2.34 2.17 1aqjA1 GLU 222 HG3 -0.12 0.02 -0.25 -0.04 2.34 1.95 1aqjA1 SER 223 H -0.29 0.42 0.30 -0.55 8.46 8.34 1aqjA1 SER 223 HA -0.08 0.13 0.64 -0.75 4.49 4.43 1aqjA1 SER 223 HB2 -0.06 0.12 -0.33 -0.04 3.95 3.64 1aqjA1 SER 223 HB3 -0.09 -0.10 -0.01 -0.04 3.93 3.69 1aqjA1 GLU 224 H -0.06 0.16 0.15 -0.55 8.60 8.30 1aqjA1 GLU 224 HA -0.08 0.12 0.42 -0.75 4.29 3.99 1aqjA1 GLU 224 HB2 -0.04 -0.02 0.07 -0.04 2.09 2.06 1aqjA1 GLU 224 HB3 -0.04 0.04 0.06 -0.04 1.99 2.01 1aqjA1 GLU 224 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 1aqjA1 GLU 224 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 1aqjA1 SER 225 H -0.08 -0.04 -0.26 -0.55 8.46 7.54 1aqjA1 SER 225 HA -0.05 0.17 0.75 -0.75 4.49 4.60 1aqjA1 SER 225 HB2 -0.03 0.06 -0.06 -0.04 3.95 3.88 1aqjA1 SER 225 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.84 1aqjA1 GLY 226 H -0.15 0.07 -0.12 -0.55 8.43 7.67 1aqjA1 GLY 226 HA2 -0.34 0.03 0.23 -0.51 4.01 3.42 1aqjA1 GLY 226 HA3 -0.12 0.13 0.55 -0.51 4.01 4.07 1aqjA1 PHE 227 H -0.02 0.22 0.14 -0.55 8.34 8.13 1aqjA1 PHE 227 HA -0.15 0.39 0.98 -0.75 4.62 5.08 1aqjA1 PHE 227 HB2 -0.90 0.01 0.03 -0.04 3.15 2.26 1aqjA1 PHE 227 HB3 -0.62 -0.01 -0.09 -0.04 3.06 2.29 1aqjA1 PHE 227 HD2 -0.23 0.06 -0.14 -0.04 7.28 6.93 1aqjA1 PHE 227 HE2 -0.14 -0.03 -0.21 -0.04 7.38 6.97 1aqjA1 PHE 227 HZ -0.16 0.01 -0.11 -0.04 7.32 7.02 1aqjA1 THR 228 H 0.08 0.28 0.26 -0.55 8.28 8.35 1aqjA1 THR 228 HA 0.12 0.23 0.85 -0.75 4.39 4.85 1aqjA1 THR 228 HB 0.08 -0.08 0.14 -0.04 4.32 4.42 1aqjA1 THR 228 HG23 0.10 0.04 -0.06 -0.04 1.22 1.26 1aqjA1 PRO 229 HA 0.33 0.23 0.66 -0.51 4.44 5.16 1aqjA1 PRO 229 HB2 0.16 -0.02 -0.08 -0.04 2.28 2.30 1aqjA1 PRO 229 HB3 0.31 0.02 0.00 -0.04 2.02 2.31 1aqjA1 PRO 229 HG2 0.08 0.08 0.01 -0.04 2.03 2.16 1aqjA1 PRO 229 HG3 0.47 0.04 -0.05 -0.04 2.03 2.45 1aqjA1 PRO 229 HD2 0.17 0.08 0.18 -0.04 3.68 4.07 1aqjA1 PRO 229 HD3 0.21 0.22 0.20 -0.04 3.65 4.23 1aqjA1 ILE 230 H 0.53 0.74 0.28 -0.55 8.25 9.25 1aqjA1 ILE 230 HA 0.34 0.11 0.76 -0.75 4.18 4.63 1aqjA1 ILE 230 HB 0.29 -0.10 0.01 -0.04 1.89 2.04 1aqjA1 ILE 230 HG12 0.16 0.03 -0.15 -0.04 1.49 1.49 1aqjA1 ILE 230 HG13 0.22 0.05 -0.78 -0.04 1.21 0.65 1aqjA1 ILE 230 HG23 0.11 0.03 -0.06 -0.04 0.93 0.97 1aqjA1 ILE 230 HD13 0.13 -0.02 -0.18 -0.04 0.88 0.77 1aqjA1 LEU 231 H 0.16 0.14 0.09 -0.55 8.37 8.21 1aqjA1 LEU 231 HA -0.82 0.07 0.65 -0.75 4.35 3.50 1aqjA1 LEU 231 HB2 -1.05 0.01 0.09 -0.04 1.64 0.65 1aqjA1 LEU 231 HB3 -0.31 -0.01 0.11 -0.04 1.64 1.38 1aqjA1 LEU 231 HG -0.45 0.01 -0.32 -0.04 1.64 0.84 1aqjA1 LEU 231 HD13 -1.33 0.03 -0.02 -0.04 0.93 -0.43 1aqjA1 LEU 231 HD23 -0.33 -0.01 -0.07 -0.04 0.89 0.44 1aqjA1 TRP 232 H -0.06 0.77 0.59 -0.55 7.97 8.72 1aqjA1 TRP 232 HA -0.03 0.12 0.86 -0.75 4.62 4.81 1aqjA1 TRP 232 HB2 0.22 -0.05 -0.01 -0.04 3.23 3.34 1aqjA1 TRP 232 HB3 0.03 0.00 0.09 -0.04 3.23 3.31 1aqjA1 TRP 232 HD1 0.02 -0.05 -0.20 -0.04 7.22 6.96 1aqjA1 TRP 232 HE1 0.08 0.74 0.05 -0.04 10.20 11.03 1aqjA1 TRP 232 HE3 0.06 -0.01 -0.03 -0.04 7.59 7.57 1aqjA1 TRP 232 HZ2 0.00 -0.01 -0.12 -0.04 7.44 7.28 1aqjA1 TRP 232 HZ3 -0.12 -0.02 0.00 -0.04 7.13 6.95 1aqjA1 TRP 232 HH2 -0.10 -0.05 -0.00 -0.04 7.19 7.00 1aqjA1 ALA 233 H -0.02 0.44 0.43 -0.55 8.40 8.71 1aqjA1 ALA 233 HA -0.19 0.11 0.64 -0.75 4.34 4.15 1aqjA1 ALA 233 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.34 1aqjA1 GLU 234 H -0.33 0.25 0.24 -0.55 8.60 8.21 1aqjA1 GLU 234 HA -0.15 0.23 1.19 -0.75 4.29 4.80 1aqjA1 GLU 234 HB2 -0.19 -0.03 0.14 -0.04 2.09 1.97 1aqjA1 GLU 234 HB3 -0.13 0.04 0.04 -0.04 1.99 1.90 1aqjA1 GLU 234 HG2 -0.23 0.04 0.01 -0.04 2.34 2.12 1aqjA1 GLU 234 HG3 -0.26 -0.07 -0.22 -0.04 2.34 1.75 1aqjA1 TYR 235 H 0.06 1.04 0.38 -0.55 8.29 9.21 1aqjA1 TYR 235 HA -0.02 0.17 0.90 -0.75 4.56 4.86 1aqjA1 TYR 235 HB2 -0.07 0.02 0.28 -0.04 3.06 3.25 1aqjA1 TYR 235 HB3 0.13 -0.05 0.11 -0.04 2.98 3.12 1aqjA1 TYR 235 HD2 -0.06 0.02 -0.10 -0.04 7.15 6.97 1aqjA1 TYR 235 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.69 1aqjA1 PRO 236 HA -0.02 0.03 0.50 -0.51 4.44 4.44 1aqjA1 PRO 236 HB2 -0.72 0.05 -0.04 -0.04 2.28 1.54 1aqjA1 PRO 236 HB3 -0.17 0.05 0.09 -0.04 2.02 1.95 1aqjA1 PRO 236 HG2 -0.21 0.05 0.05 -0.04 2.03 1.88 1aqjA1 PRO 236 HG3 -0.13 0.03 0.00 -0.04 2.03 1.89 1aqjA1 PRO 236 HD2 -0.21 0.07 0.19 -0.04 3.68 3.69 1aqjA1 PRO 236 HD3 -0.15 0.37 -0.02 -0.04 3.65 3.81 1aqjA1 HIS 237 H -0.02 0.05 -0.24 -0.55 8.41 7.65 1aqjA1 HIS 237 HA 0.11 0.32 0.83 -0.75 4.63 5.14 1aqjA1 HIS 237 HB2 0.12 -0.04 0.03 -0.04 3.26 3.33 1aqjA1 HIS 237 HB3 0.08 0.03 0.13 -0.04 3.20 3.40 1aqjA1 HIS 237 HD2 0.05 0.12 -0.12 -0.04 6.97 6.97 1aqjA1 HIS 237 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 1aqjA1 TRP 238 H 0.37 0.24 -0.32 -0.55 7.97 7.72 1aqjA1 TRP 238 HA 0.08 -0.10 0.40 -0.75 4.62 4.25 1aqjA1 TRP 238 HB2 0.10 -0.00 0.19 -0.04 3.23 3.48 1aqjA1 TRP 238 HB3 0.08 0.12 0.12 -0.04 3.23 3.51 1aqjA1 TRP 238 HD1 -0.09 -0.01 0.04 -0.04 7.22 7.12 1aqjA1 TRP 238 HE1 -0.06 0.59 -0.07 -0.04 10.20 10.62 1aqjA1 TRP 238 HE3 0.10 0.13 -0.13 -0.04 7.59 7.64 1aqjA1 TRP 238 HZ2 0.11 0.10 -0.13 -0.04 7.44 7.49 1aqjA1 TRP 238 HZ3 0.17 0.03 -0.23 -0.04 7.13 7.06 1aqjA1 TRP 238 HH2 0.30 -0.06 -0.05 -0.04 7.19 7.34 1aqjA1 GLU 239 H -0.29 -0.02 0.23 -0.55 8.60 7.97 1aqjA1 GLU 239 HA -0.31 0.35 0.89 -0.75 4.29 4.47 1aqjA1 GLU 239 HB2 -0.13 -0.10 0.07 -0.04 2.09 1.89 1aqjA1 GLU 239 HB3 -0.15 -0.01 0.15 -0.04 1.99 1.94 1aqjA1 GLU 239 HG2 -0.05 0.09 -0.04 -0.04 2.34 2.31 1aqjA1 GLU 239 HG3 -0.00 0.23 -0.14 -0.04 2.34 2.39 1aqjA1 GLY 240 H -2.00 -0.06 0.02 -0.55 8.43 5.85 1aqjA1 GLY 240 HA2 -1.12 0.13 -0.00 -0.51 4.01 2.51 1aqjA1 GLY 240 HA3 -0.44 0.21 0.71 -0.51 4.01 3.98 1aqjA1 GLU 241 H -0.24 -0.15 0.07 -0.55 8.60 7.73 1aqjA1 GLU 241 HA 0.08 0.11 0.48 -0.75 4.29 4.21 1aqjA1 GLU 241 HB2 0.11 0.07 0.08 -0.04 2.09 2.31 1aqjA1 GLU 241 HB3 0.06 0.00 0.05 -0.04 1.99 2.06 1aqjA1 GLU 241 HG2 0.38 -0.01 0.02 -0.04 2.34 2.68 1aqjA1 GLU 241 HG3 0.14 0.05 -0.01 -0.04 2.34 2.48 1aqjA1 ILE 242 H 0.11 0.02 0.11 -0.55 8.25 7.94 1aqjA1 ILE 242 HA 0.10 0.28 0.48 -0.75 4.18 4.28 1aqjA1 ILE 242 HB 0.09 0.08 0.11 -0.04 1.89 2.12 1aqjA1 ILE 242 HG12 0.09 -0.08 0.04 -0.04 1.49 1.50 1aqjA1 ILE 242 HG13 0.08 0.00 -0.25 -0.04 1.21 1.01 1aqjA1 ILE 242 HG23 0.09 -0.01 0.04 -0.04 0.93 1.01 1aqjA1 ILE 242 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.87 1aqjA1 ILE 243 H -0.12 0.42 0.23 -0.55 8.25 8.23 1aqjA1 ILE 243 HA -0.33 0.07 0.71 -0.75 4.18 3.88 1aqjA1 ILE 243 HB -0.49 -0.07 0.10 -0.04 1.89 1.39 1aqjA1 ILE 243 HG12 -0.66 -0.01 -0.07 -0.04 1.49 0.70 1aqjA1 ILE 243 HG13 -0.16 0.13 -0.00 -0.04 1.21 1.14 1aqjA1 ILE 243 HG23 -0.53 -0.01 -0.11 -0.04 0.93 0.24 1aqjA1 ILE 243 HD13 -0.60 -0.02 -0.06 -0.04 0.88 0.15 1aqjA1 ARG 244 H -0.30 0.23 0.16 -0.55 8.46 8.00 1aqjA1 ARG 244 HA -0.12 0.25 0.73 -0.75 4.34 4.45 1aqjA1 ARG 244 HB2 -0.17 -0.08 -0.21 -0.04 1.90 1.40 1aqjA1 ARG 244 HB3 -0.38 0.02 -0.10 -0.04 1.80 1.30 1aqjA1 ARG 244 HG2 -0.04 -0.01 -0.30 -0.04 1.67 1.28 1aqjA1 ARG 244 HG3 -0.04 -0.06 -1.08 -0.04 1.67 0.45 1aqjA1 ARG 244 HD2 0.02 0.05 -0.22 -0.04 3.22 3.03 1aqjA1 ARG 244 HD3 -0.06 -0.05 -0.16 -0.04 3.22 2.91 1aqjA1 PHE 245 H -0.24 0.70 0.21 -0.55 8.34 8.46 1aqjA1 PHE 245 HA -0.60 0.04 0.70 -0.75 4.62 4.01 1aqjA1 PHE 245 HB2 -0.60 0.31 0.32 -0.04 3.15 3.14 1aqjA1 PHE 245 HB3 -1.04 -0.04 0.13 -0.04 3.06 2.08 1aqjA1 PHE 245 HD2 -1.72 0.06 -0.01 -0.04 7.28 5.57 1aqjA1 PHE 245 HE2 -0.32 -0.06 -0.14 -0.04 7.38 6.82 1aqjA1 PHE 245 HZ -0.07 0.04 -0.00 -0.04 7.32 7.25 1aqjA1 GLU 246 H 0.12 0.25 -0.03 -0.55 8.60 8.40 1aqjA1 GLU 246 HA 0.06 0.09 0.58 -0.75 4.29 4.27 1aqjA1 GLU 246 HB2 0.22 0.01 -0.04 -0.04 2.09 2.24 1aqjA1 GLU 246 HB3 0.12 -0.05 0.04 -0.04 1.99 2.06 1aqjA1 GLU 246 HG2 0.01 0.00 -0.15 -0.04 2.34 2.16 1aqjA1 GLU 246 HG3 0.10 0.10 -0.09 -0.04 2.34 2.41 1aqjA1 THR 247 H 0.12 0.23 0.20 -0.55 8.28 8.28 1aqjA1 THR 247 HA 0.10 0.24 0.60 -0.75 4.39 4.58 1aqjA1 THR 247 HB 0.06 -0.11 0.16 -0.04 4.32 4.39 1aqjA1 THR 247 HG23 0.34 0.07 -0.28 -0.04 1.22 1.31 1aqjA1 GLU 248 H 0.01 0.23 0.16 -0.55 8.60 8.45 1aqjA1 GLU 248 HA 0.02 0.12 0.43 -0.75 4.29 4.11 1aqjA1 GLU 248 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 1aqjA1 GLU 248 HB3 0.00 -0.04 0.19 -0.04 1.99 2.11 1aqjA1 GLU 248 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.12 1aqjA1 GLU 248 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 1aqjA1 GLU 249 H 0.05 0.11 -0.05 -0.55 8.60 8.16 1aqjA1 GLU 249 HA 0.06 0.07 0.31 -0.75 4.29 3.99 1aqjA1 GLU 249 HB2 0.08 0.05 -0.03 -0.04 2.09 2.15 1aqjA1 GLU 249 HB3 0.07 0.05 0.03 -0.04 1.99 2.11 1aqjA1 GLU 249 HG2 0.04 0.06 0.03 -0.04 2.34 2.44 1aqjA1 GLU 249 HG3 0.04 -0.12 0.12 -0.04 2.34 2.33 1aqjA1 THR 250 H 0.08 0.01 -0.31 -0.55 8.28 7.52 1aqjA1 THR 250 HA 0.22 0.08 0.37 -0.75 4.39 4.31 1aqjA1 THR 250 HB 0.07 -0.17 0.16 -0.04 4.32 4.33 1aqjA1 THR 250 HG23 0.02 0.04 -0.12 -0.04 1.22 1.11 1aqjA1 ARG 251 H 0.08 0.45 -0.14 -0.55 8.46 8.30 1aqjA1 ARG 251 HA 0.09 0.06 0.38 -0.75 4.34 4.12 1aqjA1 ARG 251 HB2 0.05 0.06 0.19 -0.04 1.90 2.16 1aqjA1 ARG 251 HB3 0.06 -0.01 0.01 -0.04 1.80 1.82 1aqjA1 ARG 251 HG2 0.08 -0.01 -0.00 -0.04 1.67 1.69 1aqjA1 ARG 251 HG3 0.07 0.09 0.03 -0.04 1.67 1.82 1aqjA1 ARG 251 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 1aqjA1 ARG 251 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 1aqjA1 LYS 252 H 0.07 0.54 -0.03 -0.55 8.42 8.45 1aqjA1 LYS 252 HA 0.05 0.01 0.35 -0.75 4.32 3.98 1aqjA1 LYS 252 HB2 0.06 0.04 0.17 -0.04 1.87 2.11 1aqjA1 LYS 252 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 1aqjA1 LYS 252 HG2 0.05 0.36 0.05 -0.04 1.46 1.87 1aqjA1 LYS 252 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.38 1aqjA1 LYS 252 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1aqjA1 LYS 252 HD3 0.02 -0.05 0.02 -0.04 1.68 1.64 1aqjA1 LYS 252 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1aqjA1 LYS 252 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1aqjA1 LEU 253 H 0.11 0.59 -0.08 -0.55 8.37 8.45 1aqjA1 LEU 253 HA 0.09 -0.04 0.20 -0.75 4.35 3.85 1aqjA1 LEU 253 HB2 0.13 -0.01 0.09 -0.04 1.64 1.81 1aqjA1 LEU 253 HB3 0.09 0.12 0.03 -0.04 1.64 1.83 1aqjA1 LEU 253 HG 0.07 0.05 -0.09 -0.04 1.64 1.62 1aqjA1 LEU 253 HD13 0.30 -0.03 -0.03 -0.04 0.93 1.14 1aqjA1 LEU 253 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.53 1aqjA1 GLU 254 H 0.13 0.39 -0.31 -0.55 8.60 8.26 1aqjA1 GLU 254 HA 0.09 0.06 0.52 -0.75 4.29 4.21 1aqjA1 GLU 254 HB2 0.12 0.03 0.08 -0.04 2.09 2.28 1aqjA1 GLU 254 HB3 0.11 -0.03 0.03 -0.04 1.99 2.06 1aqjA1 GLU 254 HG2 0.21 0.01 -0.02 -0.04 2.34 2.49 1aqjA1 GLU 254 HG3 0.31 0.21 0.05 -0.04 2.34 2.88 1aqjA1 ILE 255 H 0.07 0.49 -0.10 -0.55 8.25 8.16 1aqjA1 ILE 255 HA 0.05 0.04 0.57 -0.75 4.18 4.08 1aqjA1 ILE 255 HB 0.05 0.11 0.24 -0.04 1.89 2.25 1aqjA1 ILE 255 HG12 0.05 0.07 0.01 -0.04 1.49 1.58 1aqjA1 ILE 255 HG13 0.04 -0.11 -0.03 -0.04 1.21 1.07 1aqjA1 ILE 255 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.75 1aqjA1 ILE 255 HD13 0.04 -0.01 0.04 -0.04 0.88 0.91 1aqjA1 SER 256 H 0.04 0.51 -0.09 -0.55 8.46 8.38 1aqjA1 SER 256 HA 0.01 0.11 0.63 -0.75 4.49 4.48 1aqjA1 SER 256 HB2 -0.01 -0.10 0.17 -0.04 3.95 3.96 1aqjA1 SER 256 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 1aqjA1 GLY 257 H 0.04 0.47 -0.61 -0.55 8.43 7.79 1aqjA1 GLY 257 HA2 0.02 -0.04 0.56 -0.51 4.01 4.04 1aqjA1 GLY 257 HA3 0.06 -0.03 0.00 -0.51 4.01 3.53 1aqjA1 MET 258 H 0.08 0.66 0.27 -0.55 8.47 8.93 1aqjA1 MET 258 HA 0.06 0.25 0.95 -0.75 4.52 5.02 1aqjA1 MET 258 HB2 0.07 0.01 0.08 -0.04 2.15 2.27 1aqjA1 MET 258 HB3 0.06 0.05 -0.03 -0.04 2.03 2.07 1aqjA1 MET 258 HG2 0.04 0.05 -0.01 -0.04 2.63 2.67 1aqjA1 MET 258 HG3 0.04 -0.07 -0.12 -0.04 2.56 2.37 1aqjA1 MET 258 HE3 0.08 -0.04 0.05 -0.04 2.10 2.15 1aqjA1 PRO 259 HA 0.09 0.24 0.36 -0.51 4.44 4.62 1aqjA1 PRO 259 HB2 0.05 -0.11 0.09 -0.04 2.28 2.27 1aqjA1 PRO 259 HB3 0.06 0.08 0.18 -0.04 2.02 2.30 1aqjA1 PRO 259 HG2 0.05 0.00 0.08 -0.04 2.03 2.12 1aqjA1 PRO 259 HG3 0.07 0.13 0.04 -0.04 2.03 2.23 1aqjA1 PRO 259 HD2 0.05 0.03 0.20 -0.04 3.68 3.92 1aqjA1 PRO 259 HD3 0.05 0.26 0.26 -0.04 3.65 4.18 1aqjA1 LEU 260 H 0.09 0.63 0.14 -0.55 8.37 8.69 1aqjA1 LEU 260 HA 0.20 -0.01 0.29 -0.75 4.35 4.08 1aqjA1 LEU 260 HB2 0.07 0.14 0.08 -0.04 1.64 1.88 1aqjA1 LEU 260 HB3 0.02 0.02 -0.00 -0.04 1.64 1.64 1aqjA1 LEU 260 HG -0.02 -0.06 -0.20 -0.04 1.64 1.32 1aqjA1 LEU 260 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 1aqjA1 LEU 260 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.58 1aqjA1 GLY 261 H 0.05 0.67 -0.19 -0.55 8.43 8.42 1aqjA1 GLY 261 HA2 0.05 0.01 0.28 -0.51 4.01 3.83 1aqjA1 GLY 261 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 1aqjA1 ASP 262 H 0.06 0.74 -0.43 -0.55 8.40 8.22 1aqjA1 ASP 262 HA 0.01 0.12 0.79 -0.75 4.63 4.80 1aqjA1 ASP 262 HB2 0.04 0.15 0.02 -0.04 2.71 2.87 1aqjA1 ASP 262 HB3 0.01 -0.06 0.08 -0.04 2.70 2.70 1aqjA1 LEU 263 H 0.06 0.46 -0.04 -0.55 8.37 8.31 1aqjA1 LEU 263 HA -0.11 0.15 0.85 -0.75 4.35 4.49 1aqjA1 LEU 263 HB2 0.05 0.14 0.04 -0.04 1.64 1.82 1aqjA1 LEU 263 HB3 -0.50 -0.10 -0.09 -0.04 1.64 0.91 1aqjA1 LEU 263 HG -0.07 -0.06 -0.21 -0.04 1.64 1.25 1aqjA1 LEU 263 HD13 0.06 0.07 -0.36 -0.04 0.93 0.66 1aqjA1 LEU 263 HD23 0.11 0.01 -0.17 -0.04 0.89 0.79 1aqjA1 PHE 264 H 0.10 0.28 0.02 -0.55 8.34 8.20 1aqjA1 PHE 264 HA -0.13 0.16 0.96 -0.75 4.62 4.86 1aqjA1 PHE 264 HB2 -0.05 -0.01 -0.24 -0.04 3.15 2.81 1aqjA1 PHE 264 HB3 -0.05 0.02 -0.26 -0.04 3.06 2.73 1aqjA1 PHE 264 HD2 0.00 0.07 -0.50 -0.04 7.28 6.80 1aqjA1 PHE 264 HE2 0.10 -0.00 -0.17 -0.04 7.38 7.27 1aqjA1 PHE 264 HZ 0.09 -0.06 -0.18 -0.04 7.32 7.14 1aqjA1 HIS 265 H 0.14 1.02 0.29 -0.55 8.41 9.31 1aqjA1 HIS 265 HA 0.02 0.12 0.68 -0.75 4.63 4.70 1aqjA1 HIS 265 HB2 -0.01 -0.00 0.17 -0.04 3.26 3.38 1aqjA1 HIS 265 HB3 -0.03 -0.03 -0.03 -0.04 3.20 3.07 1aqjA1 HIS 265 HD2 0.00 0.08 -0.12 -0.04 6.97 6.88 1aqjA1 HIS 265 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 1aqjA1 ILE 266 H 0.04 0.20 0.06 -0.55 8.25 8.00 1aqjA1 ILE 266 HA -0.15 0.20 0.82 -0.75 4.18 4.30 1aqjA1 ILE 266 HB -0.09 -0.03 0.17 -0.04 1.89 1.89 1aqjA1 ILE 266 HG12 -0.16 0.01 -0.23 -0.04 1.49 1.07 1aqjA1 ILE 266 HG13 -0.04 0.08 -0.18 -0.04 1.21 1.03 1aqjA1 ILE 266 HG23 -0.36 -0.01 -0.11 -0.04 0.93 0.41 1aqjA1 ILE 266 HD13 -0.18 -0.02 -0.09 -0.04 0.88 0.56 1aqjA1 ARG 267 H -0.27 0.76 0.26 -0.55 8.46 8.65 1aqjA1 ARG 267 HA -0.07 0.12 0.78 -0.75 4.34 4.41 1aqjA1 ARG 267 HB2 -0.94 0.04 -0.00 -0.04 1.90 0.96 1aqjA1 ARG 267 HB3 -0.29 -0.01 0.07 -0.04 1.80 1.52 1aqjA1 ARG 267 HG2 -0.20 0.02 -0.21 -0.04 1.67 1.24 1aqjA1 ARG 267 HG3 -0.31 -0.02 -0.06 -0.04 1.67 1.24 1aqjA1 ARG 267 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1aqjA1 ARG 267 HD3 -0.02 0.06 -0.09 -0.04 3.22 3.13 1aqjA1 PHE 268 H 0.25 0.16 0.16 -0.55 8.34 8.35 1aqjA1 PHE 268 HA 0.18 0.21 1.01 -0.75 4.62 5.27 1aqjA1 PHE 268 HB2 0.11 -0.03 0.07 -0.04 3.15 3.26 1aqjA1 PHE 268 HB3 0.12 0.10 0.01 -0.04 3.06 3.25 1aqjA1 PHE 268 HD2 0.06 0.01 -0.04 -0.04 7.28 7.27 1aqjA1 PHE 268 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.27 1aqjA1 PHE 268 HZ 0.26 -0.10 -0.04 -0.04 7.32 7.40 1aqjA1 ALA 269 H 0.47 0.16 0.01 -0.55 8.40 8.48 1aqjA1 ALA 269 HA 0.48 0.08 0.37 -0.75 4.34 4.51 1aqjA1 ALA 269 HB3 0.57 0.05 -0.24 -0.04 1.41 1.74 1aqjA1 ALA 270 H 0.43 0.21 0.11 -0.55 8.40 8.60 1aqjA1 ALA 270 HA 0.10 0.09 0.70 -0.75 4.34 4.47 1aqjA1 ALA 270 HB3 -0.18 0.02 0.03 -0.04 1.41 1.23 1aqjA1 ARG 271 H 0.10 0.08 0.16 -0.55 8.46 8.24 1aqjA1 ARG 271 HA 0.19 0.27 0.64 -0.75 4.34 4.69 1aqjA1 ARG 271 HB2 0.08 -0.07 0.08 -0.04 1.90 1.94 1aqjA1 ARG 271 HB3 0.09 -0.02 0.14 -0.04 1.80 1.97 1aqjA1 ARG 271 HG2 0.09 0.03 0.05 -0.04 1.67 1.81 1aqjA1 ARG 271 HG3 0.05 -0.00 0.05 -0.04 1.67 1.73 1aqjA1 ARG 271 HD2 0.05 -0.02 0.02 -0.04 3.22 3.22 1aqjA1 ARG 271 HD3 0.08 -0.03 0.06 -0.04 3.22 3.29 1aqjA1 SER 272 H 0.14 0.16 0.18 -0.55 8.46 8.39 1aqjA1 SER 272 HA 0.24 0.07 0.31 -0.75 4.49 4.35 1aqjA1 SER 272 HB2 0.08 0.00 0.13 -0.04 3.95 4.13 1aqjA1 SER 272 HB3 0.07 0.05 0.00 -0.04 3.93 4.02 1aqjA1 PRO 273 HA 0.07 0.09 0.38 -0.51 4.44 4.48 1aqjA1 PRO 273 HB2 0.04 0.07 -0.05 -0.04 2.28 2.31 1aqjA1 PRO 273 HB3 0.05 0.04 0.07 -0.04 2.02 2.13 1aqjA1 PRO 273 HG2 0.06 -0.03 -0.04 -0.04 2.03 1.98 1aqjA1 PRO 273 HG3 0.05 0.07 0.02 -0.04 2.03 2.12 1aqjA1 PRO 273 HD2 0.09 -0.07 -0.09 -0.04 3.68 3.58 1aqjA1 PRO 273 HD3 0.07 0.15 0.07 -0.04 3.65 3.90 1aqjA1 GLU 274 H 0.06 0.22 -0.25 -0.55 8.60 8.09 1aqjA1 GLU 274 HA 0.00 0.05 0.33 -0.75 4.29 3.92 1aqjA1 GLU 274 HB2 -0.06 0.11 0.11 -0.04 2.09 2.21 1aqjA1 GLU 274 HB3 -0.19 0.03 -0.06 -0.04 1.99 1.74 1aqjA1 GLU 274 HG2 -0.03 0.03 0.04 -0.04 2.34 2.34 1aqjA1 GLU 274 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.27 1aqjA1 PHE 275 H 0.19 0.32 -0.23 -0.55 8.34 8.06 1aqjA1 PHE 275 HA 0.03 0.02 0.43 -0.75 4.62 4.35 1aqjA1 PHE 275 HB2 0.02 0.09 0.09 -0.04 3.15 3.31 1aqjA1 PHE 275 HB3 0.01 -0.01 -0.08 -0.04 3.06 2.94 1aqjA1 PHE 275 HD2 -0.01 0.02 -0.25 -0.04 7.28 7.00 1aqjA1 PHE 275 HE2 -0.02 0.12 -0.07 -0.04 7.38 7.37 1aqjA1 PHE 275 HZ -0.13 0.01 -0.09 -0.04 7.32 7.07 1aqjA1 LYS 276 H 0.17 0.54 -0.07 -0.55 8.42 8.50 1aqjA1 LYS 276 HA 0.12 0.09 0.31 -0.75 4.32 4.08 1aqjA1 LYS 276 HB2 0.08 0.01 0.05 -0.04 1.87 1.97 1aqjA1 LYS 276 HB3 0.07 -0.03 0.06 -0.04 1.79 1.84 1aqjA1 LYS 276 HG2 0.07 -0.01 -0.03 -0.04 1.46 1.45 1aqjA1 LYS 276 HG3 0.10 -0.03 -0.08 -0.04 1.46 1.41 1aqjA1 LYS 276 HD2 0.06 -0.01 -0.08 -0.04 1.69 1.61 1aqjA1 LYS 276 HD3 0.09 0.02 -0.28 -0.04 1.68 1.47 1aqjA1 LYS 276 HE2 0.05 0.01 -0.07 -0.04 2.99 2.95 1aqjA1 LYS 276 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1aqjA1 LYS 277 H 0.09 0.21 -0.78 -0.55 8.42 7.39 1aqjA1 LYS 277 HA 0.04 0.05 0.65 -0.75 4.32 4.31 1aqjA1 LYS 277 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 1aqjA1 LYS 277 HB3 0.04 0.18 0.10 -0.04 1.79 2.07 1aqjA1 LYS 277 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1aqjA1 LYS 277 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 1aqjA1 LYS 277 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 1aqjA1 LYS 277 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.57 1aqjA1 LYS 277 HE2 0.02 0.05 -0.05 -0.04 2.99 2.96 1aqjA1 LYS 277 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 1aqjA1 HIS 278 H 0.16 0.33 -0.07 -0.55 8.41 8.29 1aqjA1 HIS 278 HA 0.01 0.05 0.55 -0.75 4.63 4.49 1aqjA1 HIS 278 HB2 -0.01 0.08 0.16 -0.04 3.26 3.45 1aqjA1 HIS 278 HB3 0.06 0.01 0.13 -0.04 3.20 3.36 1aqjA1 HIS 278 HD2 -0.03 0.04 -0.05 -0.04 6.97 6.89 1aqjA1 HIS 278 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 1aqjA1 PRO 279 HA -0.01 0.13 0.36 -0.51 4.44 4.42 1aqjA1 PRO 279 HB2 -0.13 -0.04 0.04 -0.04 2.28 2.12 1aqjA1 PRO 279 HB3 -0.06 0.00 0.09 -0.04 2.02 2.02 1aqjA1 PRO 279 HG2 -0.15 -0.02 0.11 -0.04 2.03 1.93 1aqjA1 PRO 279 HG3 -0.08 0.10 0.14 -0.04 2.03 2.14 1aqjA1 PRO 279 HD2 -0.69 0.01 0.22 -0.04 3.68 3.19 1aqjA1 PRO 279 HD3 -0.21 0.26 0.37 -0.04 3.65 4.03 1aqjA1 ALA 280 H 0.05 0.07 -0.20 -0.55 8.40 7.77 1aqjA1 ALA 280 HA 0.07 0.11 0.54 -0.75 4.34 4.30 1aqjA1 ALA 280 HB3 0.21 -0.02 0.07 -0.04 1.41 1.62 1aqjA1 VAL 281 H 0.19 0.41 -0.45 -0.55 8.24 7.83 1aqjA1 VAL 281 HA 0.13 0.08 0.75 -0.75 4.13 4.34 1aqjA1 VAL 281 HB 0.16 0.25 0.12 -0.04 2.12 2.61 1aqjA1 VAL 281 HG13 0.13 -0.06 -0.25 -0.04 0.97 0.74 1aqjA1 VAL 281 HG23 0.24 -0.04 -0.01 -0.04 0.95 1.09 1aqjA1 ARG 282 H 0.14 0.90 0.45 -0.55 8.46 9.40 1aqjA1 ARG 282 HA 0.07 0.18 0.93 -0.75 4.34 4.76 1aqjA1 ARG 282 HB2 0.08 0.04 0.03 -0.04 1.90 2.01 1aqjA1 ARG 282 HB3 0.02 -0.14 0.12 -0.04 1.80 1.75 1aqjA1 ARG 282 HG2 0.05 0.12 -0.27 -0.04 1.67 1.53 1aqjA1 ARG 282 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.52 1aqjA1 ARG 282 HD2 0.01 -0.10 0.03 -0.04 3.22 3.12 1aqjA1 ARG 282 HD3 0.04 0.23 -0.13 -0.04 3.22 3.32 1aqjA1 LYS 283 H 0.07 0.14 0.17 -0.55 8.42 8.24 1aqjA1 LYS 283 HA 0.19 0.31 0.80 -0.75 4.32 4.86 1aqjA1 LYS 283 HB2 0.05 -0.05 0.05 -0.04 1.87 1.88 1aqjA1 LYS 283 HB3 0.08 0.02 0.18 -0.04 1.79 2.04 1aqjA1 LYS 283 HG2 0.07 0.04 0.00 -0.04 1.46 1.53 1aqjA1 LYS 283 HG3 0.07 -0.02 -0.06 -0.04 1.46 1.41 1aqjA1 LYS 283 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1aqjA1 LYS 283 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 1aqjA1 LYS 283 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 1aqjA1 LYS 283 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1aqjA1 GLU 284 H -0.01 0.13 -0.10 -0.55 8.60 8.07 1aqjA1 GLU 284 HA -0.17 0.17 0.73 -0.75 4.29 4.27 1aqjA1 GLU 284 HB2 -0.12 -0.01 0.02 -0.04 2.09 1.93 1aqjA1 GLU 284 HB3 -0.17 0.04 0.05 -0.04 1.99 1.86 1aqjA1 GLU 284 HG2 -0.03 0.07 -0.07 -0.04 2.34 2.26 1aqjA1 GLU 284 HG3 -0.01 -0.13 -0.46 -0.04 2.34 1.70 1aqjA1 PRO 285 HA -1.31 0.10 0.36 -0.51 4.44 3.07 1aqjA1 PRO 285 HB2 -0.73 -0.00 0.05 -0.04 2.28 1.56 1aqjA1 PRO 285 HB3 -2.24 0.03 0.03 -0.04 2.02 -0.20 1aqjA1 PRO 285 HG2 -0.41 0.02 -0.07 -0.04 2.03 1.53 1aqjA1 PRO 285 HG3 -0.45 0.03 0.01 -0.04 2.03 1.58 1aqjA1 PRO 285 HD2 -0.35 0.08 0.17 -0.04 3.68 3.54 1aqjA1 PRO 285 HD3 -0.67 0.13 0.06 -0.04 3.65 3.14 1aqjA1 GLY 286 H -0.36 0.30 0.16 -0.55 8.43 7.98 1aqjA1 GLY 286 HA2 -0.16 0.01 0.29 -0.51 4.01 3.64 1aqjA1 GLY 286 HA3 -0.15 0.17 0.45 -0.51 4.01 3.96 1aqjA1 PRO 287 HA -0.04 0.05 0.54 -0.51 4.44 4.48 1aqjA1 PRO 287 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1aqjA1 PRO 287 HB3 -0.03 0.02 0.13 -0.04 2.02 2.09 1aqjA1 PRO 287 HG2 -0.03 0.05 0.11 -0.04 2.03 2.11 1aqjA1 PRO 287 HG3 -0.03 0.04 0.09 -0.04 2.03 2.08 1aqjA1 PRO 287 HD2 -0.07 0.15 0.21 -0.04 3.68 3.93 1aqjA1 PRO 287 HD3 -0.06 0.11 0.18 -0.04 3.65 3.83 1aqjA1 GLY 288 H -0.01 0.13 0.18 -0.55 8.43 8.19 1aqjA1 GLY 288 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 1aqjA1 GLY 288 HA3 -0.01 0.08 0.37 -0.51 4.01 3.94 1aqjA1 LEU 289 H -0.01 0.26 -0.82 -0.55 8.37 7.25 1aqjA1 LEU 289 HA 0.04 0.03 0.29 -0.75 4.35 3.95 1aqjA1 LEU 289 HB2 -0.00 -0.03 -0.12 -0.04 1.64 1.45 1aqjA1 LEU 289 HB3 0.18 -0.03 -0.22 -0.04 1.64 1.53 1aqjA1 LEU 289 HG -0.03 0.06 -0.25 -0.04 1.64 1.38 1aqjA1 LEU 289 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.67 1aqjA1 LEU 289 HD23 0.03 -0.03 -0.25 -0.04 0.89 0.60 1aqjA1 VAL 290 H 0.04 0.81 0.36 -0.55 8.24 8.89 1aqjA1 VAL 290 HA 0.06 0.18 0.86 -0.75 4.13 4.47 1aqjA1 VAL 290 HB -0.23 -0.14 0.13 -0.04 2.12 1.84 1aqjA1 VAL 290 HG13 -0.47 0.06 -0.07 -0.04 0.97 0.44 1aqjA1 VAL 290 HG23 -0.64 0.01 0.07 -0.04 0.95 0.36 1aqjA1 PRO 291 HA -0.73 0.20 0.76 -0.51 4.44 4.17 1aqjA1 PRO 291 HB2 -0.53 -0.04 -0.18 -0.04 2.28 1.49 1aqjA1 PRO 291 HB3 -1.14 -0.01 0.01 -0.04 2.02 0.84 1aqjA1 PRO 291 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 1aqjA1 PRO 291 HG3 -0.07 0.18 -0.03 -0.04 2.03 2.07 1aqjA1 PRO 291 HD2 0.05 0.08 0.27 -0.04 3.68 4.04 1aqjA1 PRO 291 HD3 0.16 0.13 0.12 -0.04 3.65 4.02 1aqjA1 VAL 292 H -0.53 0.44 0.18 -0.55 8.24 7.78 1aqjA1 VAL 292 HA -0.45 0.20 0.55 -0.75 4.13 3.67 1aqjA1 VAL 292 HB -0.49 -0.13 0.09 -0.04 2.12 1.55 1aqjA1 VAL 292 HG13 -0.96 0.00 -0.30 -0.04 0.97 -0.33 1aqjA1 VAL 292 HG23 -0.49 0.02 -0.24 -0.04 0.95 0.19 1aqjA1 LEU 293 H -0.53 0.63 0.26 -0.55 8.37 8.19 1aqjA1 LEU 293 HA -0.40 -0.01 0.43 -0.75 4.35 3.62 1aqjA1 LEU 293 HB2 -1.85 -0.01 -0.02 -0.04 1.64 -0.28 1aqjA1 LEU 293 HB3 -1.12 -0.05 0.03 -0.04 1.64 0.46 1aqjA1 LEU 293 HG -0.39 0.22 0.04 -0.04 1.64 1.47 1aqjA1 LEU 293 HD13 -0.81 -0.03 -0.13 -0.04 0.93 -0.08 1aqjA1 LEU 293 HD23 -0.20 -0.00 -0.11 -0.04 0.89 0.54 1aqjA1 THR 294 H -0.22 0.17 0.16 -0.55 8.28 7.84 1aqjA1 THR 294 HA 0.07 0.12 0.75 -0.75 4.39 4.58 1aqjA1 THR 294 HB -0.03 -0.07 0.14 -0.04 4.32 4.32 1aqjA1 THR 294 HG23 -0.09 0.07 -0.24 -0.04 1.22 0.92 1aqjA1 GLY 295 H -0.00 0.20 0.10 -0.55 8.43 8.18 1aqjA1 GLY 295 HA2 0.03 0.09 0.31 -0.51 4.01 3.94 1aqjA1 GLY 295 HA3 -0.06 0.04 0.36 -0.51 4.01 3.84 1aqjA1 ARG 296 H -0.19 0.06 -0.26 -0.55 8.46 7.51 1aqjA1 ARG 296 HA -0.23 0.16 0.37 -0.75 4.34 3.89 1aqjA1 ARG 296 HB2 -1.14 -0.00 -0.04 -0.04 1.90 0.68 1aqjA1 ARG 296 HB3 -0.63 0.06 0.08 -0.04 1.80 1.27 1aqjA1 ARG 296 HG2 -0.21 -0.02 -0.02 -0.04 1.67 1.37 1aqjA1 ARG 296 HG3 -0.29 -0.04 0.02 -0.04 1.67 1.32 1aqjA1 ARG 296 HD2 -0.14 0.02 -0.00 -0.04 3.22 3.05 1aqjA1 ARG 296 HD3 -0.37 0.03 -0.01 -0.04 3.22 2.83 1aqjA1 ASN 297 H -0.12 0.40 -0.47 -0.55 8.53 7.80 1aqjA1 ASN 297 HA -0.13 0.14 0.77 -0.75 4.76 4.80 1aqjA1 ASN 297 HB2 -0.30 0.10 0.09 -0.04 2.88 2.72 1aqjA1 ASN 297 HB3 -0.31 -0.03 0.09 -0.04 2.79 2.50 1aqjA1 ASN 297 HD21 -0.04 0.79 0.16 -0.04 7.03 7.90 1aqjA1 ASN 297 HD22 -0.09 0.39 0.27 -0.04 7.74 8.27 1aqjA1 LEU 298 H -0.05 0.41 -0.17 -0.55 8.37 8.01 1aqjA1 LEU 298 HA -0.04 0.11 0.88 -0.75 4.35 4.53 1aqjA1 LEU 298 HB2 0.20 -0.06 -0.05 -0.04 1.64 1.68 1aqjA1 LEU 298 HB3 -0.04 0.04 0.17 -0.04 1.64 1.78 1aqjA1 LEU 298 HG -0.14 0.03 -0.37 -0.04 1.64 1.12 1aqjA1 LEU 298 HD13 -0.13 0.02 -0.11 -0.04 0.93 0.66 1aqjA1 LEU 298 HD23 -0.21 -0.01 -0.17 -0.04 0.89 0.46 1aqjA1 LYS 299 H -0.42 0.71 0.33 -0.55 8.42 8.48 1aqjA1 LYS 299 HA -0.38 0.18 0.79 -0.75 4.32 4.16 1aqjA1 LYS 299 HB2 -1.95 -0.04 -0.13 -0.04 1.87 -0.29 1aqjA1 LYS 299 HB3 -0.93 0.03 0.03 -0.04 1.79 0.88 1aqjA1 LYS 299 HG2 -0.85 -0.04 -0.42 -0.04 1.46 0.11 1aqjA1 LYS 299 HG3 -1.70 -0.04 -0.16 -0.04 1.46 -0.49 1aqjA1 LYS 299 HD2 -0.38 -0.01 -0.03 -0.04 1.69 1.24 1aqjA1 LYS 299 HD3 -0.35 0.15 -0.32 -0.04 1.68 1.11 1aqjA1 LYS 299 HE2 -0.23 -0.05 -0.06 -0.04 2.99 2.60 1aqjA1 LYS 299 HE3 -0.17 -0.02 -0.04 -0.04 2.99 2.73 1aqjA1 PRO 300 HA -0.09 0.03 0.57 -0.51 4.44 4.44 1aqjA1 PRO 300 HB2 0.01 0.01 0.25 -0.04 2.28 2.51 1aqjA1 PRO 300 HB3 -0.03 0.08 0.17 -0.04 2.02 2.20 1aqjA1 PRO 300 HG2 -0.05 0.04 0.11 -0.04 2.03 2.09 1aqjA1 PRO 300 HG3 -0.09 0.03 0.08 -0.04 2.03 2.00 1aqjA1 PRO 300 HD2 -0.18 0.09 0.17 -0.04 3.68 3.73 1aqjA1 PRO 300 HD3 -0.22 0.14 0.20 -0.04 3.65 3.73 1aqjA1 GLY 301 H -0.02 0.63 0.45 -0.55 8.43 8.95 1aqjA1 GLY 301 HA2 0.12 -0.03 0.43 -0.51 4.01 4.02 1aqjA1 GLY 301 HA3 0.21 0.14 0.81 -0.51 4.01 4.67 1aqjA1 TRP 302 H -0.11 0.41 -0.22 -0.55 7.97 7.51 1aqjA1 TRP 302 HA 0.04 0.06 0.61 -0.75 4.62 4.57 1aqjA1 TRP 302 HB2 0.00 -0.03 0.10 -0.04 3.23 3.26 1aqjA1 TRP 302 HB3 0.03 0.13 -0.09 -0.04 3.23 3.27 1aqjA1 TRP 302 HD1 0.01 0.08 -0.37 -0.04 7.22 6.89 1aqjA1 TRP 302 HE1 0.00 0.04 -0.09 -0.04 10.20 10.10 1aqjA1 TRP 302 HE3 -0.04 0.13 -0.34 -0.04 7.59 7.29 1aqjA1 TRP 302 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.34 1aqjA1 TRP 302 HZ3 -0.02 -0.05 -0.12 -0.04 7.13 6.89 1aqjA1 TRP 302 HH2 -0.00 -0.01 -0.07 -0.04 7.19 7.07 1aqjA1 VAL 303 H 0.22 0.20 0.20 -0.55 8.24 8.31 1aqjA1 VAL 303 HA -0.18 0.36 1.07 -0.75 4.13 4.63 1aqjA1 VAL 303 HB -0.70 -0.07 0.07 -0.04 2.12 1.37 1aqjA1 VAL 303 HG13 -0.53 0.00 -0.25 -0.04 0.97 0.15 1aqjA1 VAL 303 HG23 0.12 -0.01 -0.24 -0.04 0.95 0.78 1aqjA1 ASP 304 H -0.23 0.86 0.28 -0.55 8.40 8.77 1aqjA1 ASP 304 HA 0.14 0.09 0.83 -0.75 4.63 4.93 1aqjA1 ASP 304 HB2 -0.01 0.05 0.06 -0.04 2.71 2.77 1aqjA1 ASP 304 HB3 -0.08 0.06 0.31 -0.04 2.70 2.95 1aqjA1 TYR 305 H -0.04 0.27 0.06 -0.55 8.29 8.02 1aqjA1 TYR 305 HA -0.23 0.14 0.43 -0.75 4.56 4.14 1aqjA1 TYR 305 HB2 -0.13 -0.00 0.04 -0.04 3.06 2.92 1aqjA1 TYR 305 HB3 -0.40 0.06 0.10 -0.04 2.98 2.70 1aqjA1 TYR 305 HD2 -0.72 0.05 0.01 -0.04 7.15 6.45 1aqjA1 TYR 305 HE2 -0.16 -0.01 0.00 -0.04 6.85 6.65 1aqjA1 GLU 306 H 0.07 -0.03 -0.36 -0.55 8.60 7.73 1aqjA1 GLU 306 HA 0.10 0.27 0.87 -0.75 4.29 4.76 1aqjA1 GLU 306 HB2 0.07 -0.03 0.03 -0.04 2.09 2.12 1aqjA1 GLU 306 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 1aqjA1 GLU 306 HG2 0.11 -0.09 -0.06 -0.04 2.34 2.26 1aqjA1 GLU 306 HG3 0.08 0.02 -0.01 -0.04 2.34 2.38 1aqjA1 LYS 307 H -0.01 0.10 -0.10 -0.55 8.42 7.86 1aqjA1 LYS 307 HA -0.11 0.14 0.78 -0.75 4.32 4.38 1aqjA1 LYS 307 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.78 1aqjA1 LYS 307 HB3 -0.03 0.01 0.04 -0.04 1.79 1.78 1aqjA1 LYS 307 HG2 -0.64 0.05 -0.23 -0.04 1.46 0.59 1aqjA1 LYS 307 HG3 -0.16 0.01 -0.01 -0.04 1.46 1.26 1aqjA1 LYS 307 HD2 0.09 0.00 -0.05 -0.04 1.69 1.70 1aqjA1 LYS 307 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1aqjA1 LYS 307 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1aqjA1 LYS 307 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1aqjA1 ASN 308 H -0.23 0.20 0.14 -0.55 8.53 8.10 1aqjA1 ASN 308 HA -0.41 0.09 0.54 -0.75 4.76 4.22 1aqjA1 ASN 308 HB2 -0.82 0.11 0.05 -0.04 2.88 2.17 1aqjA1 ASN 308 HB3 -0.28 0.03 0.11 -0.04 2.79 2.61 1aqjA1 ASN 308 HD21 -1.59 0.35 0.02 -0.04 7.03 5.77 1aqjA1 ASN 308 HD22 -2.85 0.05 -0.04 -0.04 7.74 4.86 1aqjA1 HIS 309 H -0.19 0.17 0.17 -0.55 8.41 8.02 1aqjA1 HIS 309 HA -0.09 0.26 0.85 -0.75 4.63 4.88 1aqjA1 HIS 309 HB2 -0.13 -0.08 -0.02 -0.04 3.26 2.99 1aqjA1 HIS 309 HB3 -0.08 0.00 0.10 -0.04 3.20 3.18 1aqjA1 HIS 309 HD2 -0.05 0.01 -0.05 -0.04 6.97 6.84 1aqjA1 HIS 309 HE1 -0.09 0.05 -0.17 -0.04 7.75 7.51 1aqjA1 SER 310 H -0.23 -0.02 0.12 -0.55 8.46 7.78 1aqjA1 SER 310 HA -0.08 0.21 0.89 -0.75 4.49 4.75 1aqjA1 SER 310 HB2 -0.21 0.02 0.00 -0.04 3.95 3.72 1aqjA1 SER 310 HB3 -0.19 0.00 -0.00 -0.04 3.93 3.70 1aqjA1 GLY 311 H -0.25 -0.05 -0.01 -0.55 8.43 7.57 1aqjA1 GLY 311 HA2 0.02 0.03 0.22 -0.51 4.01 3.77 1aqjA1 GLY 311 HA3 0.01 0.13 0.43 -0.51 4.01 4.06 1aqjA1 LEU 312 H -0.33 -0.05 -0.14 -0.55 8.37 7.31 1aqjA1 LEU 312 HA 0.10 0.38 0.85 -0.75 4.35 4.92 1aqjA1 LEU 312 HB2 -0.25 -0.15 -0.05 -0.04 1.64 1.15 1aqjA1 LEU 312 HB3 -0.07 0.08 -0.08 -0.04 1.64 1.53 1aqjA1 LEU 312 HG -0.04 0.08 -0.49 -0.04 1.64 1.15 1aqjA1 LEU 312 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1aqjA1 LEU 312 HD23 0.06 0.04 -0.13 -0.04 0.89 0.81 1aqjA1 TRP 313 H 0.28 0.95 0.32 -0.55 7.97 8.97 1aqjA1 TRP 313 HA -0.11 0.22 0.83 -0.75 4.62 4.81 1aqjA1 TRP 313 HB2 -0.04 0.07 -0.19 -0.04 3.23 3.02 1aqjA1 TRP 313 HB3 -0.06 -0.04 -0.22 -0.04 3.23 2.86 1aqjA1 TRP 313 HD1 -0.04 0.13 -0.77 -0.04 7.22 6.49 1aqjA1 TRP 313 HE1 -0.04 0.06 -0.36 -0.04 10.20 9.82 1aqjA1 TRP 313 HE3 -0.06 0.05 -0.45 -0.04 7.59 7.08 1aqjA1 TRP 313 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.28 1aqjA1 TRP 313 HZ3 -0.02 0.06 -0.05 -0.04 7.13 7.07 1aqjA1 TRP 313 HH2 -0.04 0.02 -0.01 -0.04 7.19 7.13 1aqjA1 MET 314 H 0.07 0.69 0.32 -0.55 8.47 9.00 1aqjA1 MET 314 HA 0.09 0.30 0.59 -0.75 4.52 4.75 1aqjA1 MET 314 HB2 0.07 0.06 -0.09 -0.04 2.15 2.16 1aqjA1 MET 314 HB3 0.07 -0.02 -0.33 -0.04 2.03 1.70 1aqjA1 MET 314 HG2 -0.05 -0.03 -0.23 -0.04 2.63 2.27 1aqjA1 MET 314 HG3 -0.03 0.08 -0.57 -0.04 2.56 2.00 1aqjA1 MET 314 HE3 -0.19 0.04 -0.25 -0.04 2.10 1.66 1aqjA1 PRO 315 HA -0.01 0.25 0.67 -0.51 4.44 4.85 1aqjA1 PRO 315 HB2 0.01 -0.10 0.06 -0.04 2.28 2.22 1aqjA1 PRO 315 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 1aqjA1 PRO 315 HG2 0.05 -0.11 0.13 -0.04 2.03 2.06 1aqjA1 PRO 315 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1aqjA1 PRO 315 HD2 0.08 0.19 0.16 -0.04 3.68 4.07 1aqjA1 PRO 315 HD3 0.05 0.22 0.15 -0.04 3.65 4.03 1aqjA1 LYS 316 H -0.08 0.31 0.28 -0.55 8.42 8.38 1aqjA1 LYS 316 HA -0.14 0.07 0.34 -0.75 4.32 3.84 1aqjA1 LYS 316 HB2 -0.25 0.03 0.17 -0.04 1.87 1.78 1aqjA1 LYS 316 HB3 -0.08 -0.06 0.15 -0.04 1.79 1.76 1aqjA1 LYS 316 HG2 -0.04 0.00 -0.16 -0.04 1.46 1.22 1aqjA1 LYS 316 HG3 -0.18 0.07 0.08 -0.04 1.46 1.39 1aqjA1 LYS 316 HD2 -0.15 -0.06 0.00 -0.04 1.69 1.44 1aqjA1 LYS 316 HD3 -0.03 -0.09 0.01 -0.04 1.68 1.53 1aqjA1 LYS 316 HE2 0.12 0.29 -0.03 -0.04 2.99 3.32 1aqjA1 LYS 316 HE3 0.08 -0.13 0.03 -0.04 2.99 2.94 1aqjA1 GLU 317 H -0.02 0.06 -0.28 -0.55 8.60 7.82 1aqjA1 GLU 317 HA 0.01 0.13 0.35 -0.75 4.29 4.02 1aqjA1 GLU 317 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 1aqjA1 GLU 317 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1aqjA1 GLU 317 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1aqjA1 GLU 317 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 1aqjA1 ARG 318 H 0.01 0.49 -0.25 -0.55 8.46 8.16 1aqjA1 ARG 318 HA 0.03 0.12 0.64 -0.75 4.34 4.37 1aqjA1 ARG 318 HB2 0.06 0.14 0.05 -0.04 1.90 2.10 1aqjA1 ARG 318 HB3 0.14 -0.04 0.12 -0.04 1.80 1.98 1aqjA1 ARG 318 HG2 0.06 0.00 -0.08 -0.04 1.67 1.61 1aqjA1 ARG 318 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.62 1aqjA1 ARG 318 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 1aqjA1 ARG 318 HD3 0.12 0.03 0.02 -0.04 3.22 3.35 1aqjA1 ALA 319 H -0.00 0.47 -0.44 -0.55 8.40 7.88 1aqjA1 ALA 319 HA -0.02 0.05 0.35 -0.75 4.34 3.97 1aqjA1 ALA 319 HB3 0.05 0.03 -0.02 -0.04 1.41 1.43 1aqjA1 LYS 320 H 0.03 0.28 -0.21 -0.55 8.42 7.96 1aqjA1 LYS 320 HA -0.04 0.11 0.11 -0.75 4.32 3.75 1aqjA1 LYS 320 HB2 0.00 0.03 -0.10 -0.04 1.87 1.76 1aqjA1 LYS 320 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.70 1aqjA1 LYS 320 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 1aqjA1 LYS 320 HG3 0.03 0.14 0.07 -0.04 1.46 1.66 1aqjA1 LYS 320 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 1aqjA1 LYS 320 HD3 0.03 0.03 0.04 -0.04 1.68 1.75 1aqjA1 LYS 320 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1aqjA1 LYS 320 HE3 0.02 0.13 0.05 -0.04 2.99 3.15 1aqjA1 GLU 321 H -0.01 0.26 -0.75 -0.55 8.60 7.55 1aqjA1 GLU 321 HA -0.00 0.03 0.40 -0.75 4.29 3.96 1aqjA1 GLU 321 HB2 0.08 0.23 0.02 -0.04 2.09 2.38 1aqjA1 GLU 321 HB3 0.15 -0.04 0.04 -0.04 1.99 2.09 1aqjA1 GLU 321 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 1aqjA1 GLU 321 HG3 0.05 -0.05 -0.04 -0.04 2.34 2.26 1aqjA1 LEU 322 H -0.08 0.65 -0.24 -0.55 8.37 8.15 1aqjA1 LEU 322 HA -0.11 0.13 0.81 -0.75 4.35 4.42 1aqjA1 LEU 322 HB2 -0.08 0.09 0.12 -0.04 1.64 1.72 1aqjA1 LEU 322 HB3 -0.25 -0.08 -0.02 -0.04 1.64 1.24 1aqjA1 LEU 322 HG -0.19 0.02 -0.12 -0.04 1.64 1.31 1aqjA1 LEU 322 HD13 -0.43 0.01 -0.04 -0.04 0.93 0.42 1aqjA1 LEU 322 HD23 -0.62 -0.01 -0.13 -0.04 0.89 0.09 1aqjA1 ARG 323 H -0.24 0.40 -0.05 -0.55 8.46 8.02 1aqjA1 ARG 323 HA -0.44 0.12 0.63 -0.75 4.34 3.89 1aqjA1 ARG 323 HB2 -2.13 -0.03 0.02 -0.04 1.90 -0.28 1aqjA1 ARG 323 HB3 -2.07 -0.09 -0.05 -0.04 1.80 -0.45 1aqjA1 ARG 323 HG2 -0.39 0.00 -0.47 -0.04 1.67 0.76 1aqjA1 ARG 323 HG3 -0.60 -0.02 -0.08 -0.04 1.67 0.93 1aqjA1 ARG 323 HD2 -0.24 -0.08 0.04 -0.04 3.22 2.90 1aqjA1 ARG 323 HD3 -0.25 0.15 0.20 -0.04 3.22 3.28 1aqjA1 ASP 324 H -0.25 0.19 0.07 -0.55 8.40 7.87 1aqjA1 ASP 324 HA -0.12 0.09 0.41 -0.75 4.63 4.26 1aqjA1 ASP 324 HB2 -0.03 0.01 0.02 -0.04 2.71 2.67 1aqjA1 ASP 324 HB3 -0.06 0.08 0.11 -0.04 2.70 2.79 1aqjA1 PHE 325 H -0.41 0.08 -0.29 -0.55 8.34 7.16 1aqjA1 PHE 325 HA -0.08 0.08 0.25 -0.75 4.62 4.12 1aqjA1 PHE 325 HB2 -0.34 0.07 0.00 -0.04 3.15 2.85 1aqjA1 PHE 325 HB3 -0.17 -0.02 0.00 -0.04 3.06 2.83 1aqjA1 PHE 325 HD2 -0.32 0.02 -0.24 -0.04 7.28 6.70 1aqjA1 PHE 325 HE2 -0.28 0.00 -0.15 -0.04 7.38 6.91 1aqjA1 PHE 325 HZ -0.11 0.26 -0.40 -0.04 7.32 7.03 1aqjA1 TYR 326 H -0.42 0.53 -0.56 -0.55 8.29 7.29 1aqjA1 TYR 326 HA 0.19 0.07 0.29 -0.75 4.56 4.36 1aqjA1 TYR 326 HB2 -0.10 0.08 -0.18 -0.04 3.06 2.82 1aqjA1 TYR 326 HB3 0.05 0.01 -0.20 -0.04 2.98 2.79 1aqjA1 TYR 326 HD2 0.03 0.10 -0.08 -0.04 7.15 7.16 1aqjA1 TYR 326 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71 1aqjA1 ALA 327 H 0.08 0.42 -0.23 -0.55 8.40 8.13 1aqjA1 ALA 327 HA 0.12 0.15 0.44 -0.75 4.34 4.29 1aqjA1 ALA 327 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 1aqjA1 THR 328 H 0.17 0.34 -0.55 -0.55 8.28 7.70 1aqjA1 THR 328 HA 0.12 0.18 0.91 -0.75 4.39 4.85 1aqjA1 THR 328 HB 0.12 0.02 0.04 -0.04 4.32 4.46 1aqjA1 THR 328 HG23 0.11 0.04 -0.04 -0.04 1.22 1.29 1aqjA1 PRO 329 HA -0.12 0.17 0.58 -0.51 4.44 4.56 1aqjA1 PRO 329 HB2 0.17 -0.09 0.09 -0.04 2.28 2.40 1aqjA1 PRO 329 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.03 1aqjA1 PRO 329 HG2 0.16 -0.03 0.09 -0.04 2.03 2.21 1aqjA1 PRO 329 HG3 0.10 0.11 -0.09 -0.04 2.03 2.11 1aqjA1 PRO 329 HD2 0.14 0.00 0.21 -0.04 3.68 3.99 1aqjA1 PRO 329 HD3 0.11 0.29 0.14 -0.04 3.65 4.16 1aqjA1 HIS 330 H -0.71 0.18 0.29 -0.55 8.41 7.62 1aqjA1 HIS 330 HA -1.04 0.12 0.63 -0.75 4.63 3.59 1aqjA1 HIS 330 HB2 -0.17 0.11 0.14 -0.04 3.26 3.30 1aqjA1 HIS 330 HB3 -0.13 0.10 -0.22 -0.04 3.20 2.91 1aqjA1 HIS 330 HD2 -0.10 0.09 -0.14 -0.04 6.97 6.78 1aqjA1 HIS 330 HE1 0.30 0.01 -0.10 -0.04 7.75 7.92 1aqjA1 LEU 331 H -0.10 0.35 0.22 -0.55 8.37 8.30 1aqjA1 LEU 331 HA -0.05 0.12 0.77 -0.75 4.35 4.44 1aqjA1 LEU 331 HB2 0.32 -0.02 0.06 -0.04 1.64 1.96 1aqjA1 LEU 331 HB3 -0.12 0.05 0.16 -0.04 1.64 1.69 1aqjA1 LEU 331 HG -0.14 0.00 -0.28 -0.04 1.64 1.19 1aqjA1 LEU 331 HD13 0.14 0.02 -0.14 -0.04 0.93 0.91 1aqjA1 LEU 331 HD23 -0.33 -0.00 -0.15 -0.04 0.89 0.37 1aqjA1 VAL 332 H -0.20 0.69 0.39 -0.55 8.24 8.57 1aqjA1 VAL 332 HA -0.35 0.32 1.08 -0.75 4.13 4.42 1aqjA1 VAL 332 HB -0.54 -0.09 0.08 -0.04 2.12 1.53 1aqjA1 VAL 332 HG13 -1.08 0.02 -0.18 -0.04 0.97 -0.30 1aqjA1 VAL 332 HG23 -0.77 0.01 -0.18 -0.04 0.95 -0.03 1aqjA1 VAL 333 H -0.26 0.44 0.17 -0.55 8.24 8.04 1aqjA1 VAL 333 HA -0.15 0.33 1.10 -0.75 4.13 4.66 1aqjA1 VAL 333 HB -0.08 -0.05 0.00 -0.04 2.12 1.95 1aqjA1 VAL 333 HG13 -0.05 0.05 -0.08 -0.04 0.97 0.85 1aqjA1 VAL 333 HG23 -0.17 -0.01 -0.22 -0.04 0.95 0.51 1aqjA1 ALA 334 H -0.11 0.53 0.29 -0.55 8.40 8.57 1aqjA1 ALA 334 HA -0.26 -0.00 0.66 -0.75 4.34 3.97 1aqjA1 ALA 334 HB3 -0.11 -0.05 0.17 -0.04 1.41 1.38 1aqjA1 HIS 335 H -0.36 -0.01 0.26 -0.55 8.41 7.76 1aqjA1 HIS 335 HA 0.05 0.27 0.74 -0.75 4.63 4.94 1aqjA1 HIS 335 HB2 -0.20 0.18 0.17 -0.04 3.26 3.37 1aqjA1 HIS 335 HB3 -0.58 0.05 -0.09 -0.04 3.20 2.54 1aqjA1 HIS 335 HD2 -1.68 0.08 -0.23 -0.04 6.97 5.10 1aqjA1 HIS 335 HE1 -0.11 0.03 0.01 -0.04 7.75 7.63 1aqjA1 THR 336 H -0.07 -0.12 0.19 -0.55 8.28 7.74 1aqjA1 THR 336 HA 0.13 0.28 0.95 -0.75 4.39 4.99 1aqjA1 THR 336 HB 0.01 0.09 0.07 -0.04 4.32 4.45 1aqjA1 THR 336 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1aqjA1 LYS 337 H -0.03 -0.06 0.09 -0.55 8.42 7.87 1aqjA1 LYS 337 HA -0.01 0.08 0.17 -0.75 4.32 3.80 1aqjA1 LYS 337 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.79 1aqjA1 LYS 337 HB3 -0.03 0.05 0.13 -0.04 1.79 1.90 1aqjA1 LYS 337 HG2 -0.07 0.06 0.02 -0.04 1.46 1.43 1aqjA1 LYS 337 HG3 -0.06 0.03 0.03 -0.04 1.46 1.42 1aqjA1 LYS 337 HD2 -0.07 -0.25 0.12 -0.04 1.69 1.44 1aqjA1 LYS 337 HD3 -0.09 -0.00 0.06 -0.04 1.68 1.60 1aqjA1 LYS 337 HE2 -0.09 -0.07 -0.05 -0.04 2.99 2.73 1aqjA1 LYS 337 HE3 -0.10 0.05 0.08 -0.04 2.99 2.98 1aqjA1 GLY 338 H 0.07 0.57 -0.35 -0.55 8.43 8.18 1aqjA1 GLY 338 HA2 0.04 0.53 0.40 -0.51 4.01 4.48 1aqjA1 GLY 338 HA3 0.01 0.08 0.59 -0.51 4.01 4.19 1aqjA1 THR 339 H 0.00 0.23 -0.09 -0.55 8.28 7.87 1aqjA1 THR 339 HA 0.01 -0.03 0.36 -0.75 4.39 3.98 1aqjA1 THR 339 HB -0.02 0.06 0.14 -0.04 4.32 4.45 1aqjA1 THR 339 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 1aqjA1 ARG 340 H 0.01 0.60 -0.21 -0.55 8.46 8.31 1aqjA1 ARG 340 HA -0.03 0.12 0.60 -0.75 4.34 4.28 1aqjA1 ARG 340 HB2 -0.02 0.03 -0.40 -0.04 1.90 1.46 1aqjA1 ARG 340 HB3 -0.02 0.04 -0.28 -0.04 1.80 1.50 1aqjA1 ARG 340 HG2 -0.04 -0.03 -0.21 -0.04 1.67 1.35 1aqjA1 ARG 340 HG3 -0.04 -0.00 -0.00 -0.04 1.67 1.59 1aqjA1 ARG 340 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 1aqjA1 ARG 340 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.09 1aqjA1 VAL 341 H -0.06 0.20 0.02 -0.55 8.24 7.85 1aqjA1 VAL 341 HA -0.05 0.17 0.99 -0.75 4.13 4.48 1aqjA1 VAL 341 HB -0.12 0.14 0.17 -0.04 2.12 2.27 1aqjA1 VAL 341 HG13 -0.12 -0.03 -0.14 -0.04 0.97 0.64 1aqjA1 VAL 341 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 1aqjA1 VAL 342 H -0.06 0.20 0.04 -0.55 8.24 7.87 1aqjA1 VAL 342 HA -0.08 0.19 0.84 -0.75 4.13 4.32 1aqjA1 VAL 342 HB -0.09 -0.15 0.12 -0.04 2.12 1.95 1aqjA1 VAL 342 HG13 -0.12 0.04 -0.32 -0.04 0.97 0.52 1aqjA1 VAL 342 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 1aqjA1 ALA 343 H -0.07 0.23 0.11 -0.55 8.40 8.12 1aqjA1 ALA 343 HA -0.11 0.39 1.14 -0.75 4.34 5.01 1aqjA1 ALA 343 HB3 -0.07 0.01 -0.10 -0.04 1.41 1.21 1aqjA1 ALA 344 H -0.07 0.53 0.33 -0.55 8.40 8.64 1aqjA1 ALA 344 HA 0.09 0.08 0.52 -0.75 4.34 4.29 1aqjA1 ALA 344 HB3 0.00 0.05 -0.16 -0.04 1.41 1.26 1aqjA1 TRP 345 H 0.29 0.24 0.06 -0.55 7.97 8.02 1aqjA1 TRP 345 HA -0.01 0.20 0.84 -0.75 4.62 4.89 1aqjA1 TRP 345 HB2 0.04 -0.01 -0.06 -0.04 3.23 3.16 1aqjA1 TRP 345 HB3 0.07 -0.01 0.14 -0.04 3.23 3.38 1aqjA1 TRP 345 HD1 0.09 -0.09 -0.14 -0.04 7.22 7.04 1aqjA1 TRP 345 HE1 0.08 0.05 -0.12 -0.04 10.20 10.17 1aqjA1 TRP 345 HE3 0.04 -0.04 -0.16 -0.04 7.59 7.39 1aqjA1 TRP 345 HZ2 0.09 0.06 -0.10 -0.04 7.44 7.45 1aqjA1 TRP 345 HZ3 0.14 0.01 -0.06 -0.04 7.13 7.18 1aqjA1 TRP 345 HH2 0.12 0.06 -0.03 -0.04 7.19 7.30 1aqjA1 ASP 346 H -0.52 0.92 0.28 -0.55 8.40 8.54 1aqjA1 ASP 346 HA 0.14 0.02 0.61 -0.75 4.63 4.65 1aqjA1 ASP 346 HB2 -0.05 0.03 0.07 -0.04 2.71 2.72 1aqjA1 ASP 346 HB3 -0.44 0.04 0.31 -0.04 2.70 2.57 1aqjA1 GLU 347 H 0.23 0.35 0.19 -0.55 8.60 8.82 1aqjA1 GLU 347 HA 0.13 0.11 0.36 -0.75 4.29 4.13 1aqjA1 GLU 347 HB2 0.29 0.03 0.07 -0.04 2.09 2.44 1aqjA1 GLU 347 HB3 0.53 0.01 0.08 -0.04 1.99 2.57 1aqjA1 GLU 347 HG2 0.29 -0.04 0.15 -0.04 2.34 2.70 1aqjA1 GLU 347 HG3 0.12 0.04 -0.15 -0.04 2.34 2.31 1aqjA1 ARG 348 H 0.08 -0.00 -0.13 -0.55 8.46 7.86 1aqjA1 ARG 348 HA 0.02 0.20 0.74 -0.75 4.34 4.55 1aqjA1 ARG 348 HB2 -0.64 -0.06 -0.05 -0.04 1.90 1.12 1aqjA1 ARG 348 HB3 -0.07 0.06 0.03 -0.04 1.80 1.78 1aqjA1 ARG 348 HG2 -0.16 0.05 -0.03 -0.04 1.67 1.49 1aqjA1 ARG 348 HG3 -0.47 -0.08 0.00 -0.04 1.67 1.08 1aqjA1 ARG 348 HD2 -1.16 0.01 -0.01 -0.04 3.22 2.02 1aqjA1 ARG 348 HD3 -0.23 0.03 0.00 -0.04 3.22 2.99 1aqjA1 ALA 349 H 0.12 0.04 -0.38 -0.55 8.40 7.63 1aqjA1 ALA 349 HA 0.21 0.02 0.25 -0.75 4.34 4.07 1aqjA1 ALA 349 HB3 0.15 0.13 -0.24 -0.04 1.41 1.41 1aqjA1 TYR 350 H 0.42 -0.07 -0.01 -0.55 8.29 8.07 1aqjA1 TYR 350 HA -0.04 0.20 0.65 -0.75 4.56 4.61 1aqjA1 TYR 350 HB2 0.03 -0.16 -0.01 -0.04 3.06 2.89 1aqjA1 TYR 350 HB3 -0.31 0.14 -0.02 -0.04 2.98 2.75 1aqjA1 TYR 350 HD2 -0.12 0.07 -0.24 -0.04 7.15 6.82 1aqjA1 TYR 350 HE2 -0.10 0.07 0.03 -0.04 6.85 6.81 1aqjA1 PRO 351 HA -0.78 0.08 0.61 -0.51 4.44 3.85 1aqjA1 PRO 351 HB2 -0.18 0.02 -0.07 -0.04 2.28 2.01 1aqjA1 PRO 351 HB3 -0.20 0.02 0.02 -0.04 2.02 1.82 1aqjA1 PRO 351 HG2 -0.32 0.02 0.02 -0.04 2.03 1.70 1aqjA1 PRO 351 HG3 -0.19 0.04 -0.10 -0.04 2.03 1.74 1aqjA1 PRO 351 HD2 -0.40 0.10 0.19 -0.04 3.68 3.53 1aqjA1 PRO 351 HD3 -0.20 0.21 0.10 -0.04 3.65 3.72 1aqjA1 TRP 352 H -0.39 0.18 0.17 -0.55 7.97 7.38 1aqjA1 TRP 352 HA -0.10 0.26 0.90 -0.75 4.62 4.92 1aqjA1 TRP 352 HB2 0.16 0.00 -0.02 -0.04 3.23 3.33 1aqjA1 TRP 352 HB3 0.19 -0.07 -0.03 -0.04 3.23 3.28 1aqjA1 TRP 352 HD1 -0.02 0.17 -0.09 -0.04 7.22 7.23 1aqjA1 TRP 352 HE1 0.02 -0.06 -0.09 -0.04 10.20 10.02 1aqjA1 TRP 352 HE3 0.00 -0.08 -0.33 -0.04 7.59 7.14 1aqjA1 TRP 352 HZ2 -0.12 -0.07 -0.14 -0.04 7.44 7.08 1aqjA1 TRP 352 HZ3 -0.12 -0.00 -0.30 -0.04 7.13 6.67 1aqjA1 TRP 352 HH2 -0.18 -0.00 -0.24 -0.04 7.19 6.73 1aqjA1 ARG 353 H 0.16 0.41 0.23 -0.55 8.46 8.71 1aqjA1 ARG 353 HA 0.38 0.36 0.79 -0.75 4.34 5.11 1aqjA1 ARG 353 HB2 -0.18 0.03 -0.06 -0.04 1.90 1.65 1aqjA1 ARG 353 HB3 0.02 -0.09 0.05 -0.04 1.80 1.74 1aqjA1 ARG 353 HG2 0.13 -0.05 0.16 -0.04 1.67 1.87 1aqjA1 ARG 353 HG3 0.16 0.03 0.04 -0.04 1.67 1.86 1aqjA1 ARG 353 HD2 0.04 -0.11 0.07 -0.04 3.22 3.19 1aqjA1 ARG 353 HD3 -0.07 0.06 -0.00 -0.04 3.22 3.17 1aqjA1 GLU 354 H 0.39 0.17 -0.03 -0.55 8.60 8.58 1aqjA1 GLU 354 HA 0.23 0.16 0.41 -0.75 4.29 4.34 1aqjA1 GLU 354 HB2 0.00 -0.18 0.17 -0.04 2.09 2.04 1aqjA1 GLU 354 HB3 0.12 0.21 -0.07 -0.04 1.99 2.21 1aqjA1 GLU 354 HG2 0.12 -0.08 -0.13 -0.04 2.34 2.21 1aqjA1 GLU 354 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.12 1aqjA1 GLU 355 H -0.44 0.06 0.09 -0.55 8.60 7.76 1aqjA1 GLU 355 HA -1.18 -0.10 0.34 -0.75 4.29 2.60 1aqjA1 GLU 355 HB2 -0.55 0.25 0.16 -0.04 2.09 1.91 1aqjA1 GLU 355 HB3 -0.51 0.17 0.07 -0.04 1.99 1.69 1aqjA1 GLU 355 HG2 -0.07 -0.11 -0.60 -0.04 2.34 1.51 1aqjA1 GLU 355 HG3 -0.20 0.08 -0.20 -0.04 2.34 1.98 1aqjA1 PHE 356 H -0.40 0.68 0.29 -0.55 8.34 8.36 1aqjA1 PHE 356 HA -0.43 0.18 0.76 -0.75 4.62 4.38 1aqjA1 PHE 356 HB2 -0.29 0.02 0.09 -0.04 3.15 2.93 1aqjA1 PHE 356 HB3 -0.33 0.01 -0.08 -0.04 3.06 2.62 1aqjA1 PHE 356 HD2 -0.35 0.11 -0.19 -0.04 7.28 6.81 1aqjA1 PHE 356 HE2 0.10 0.06 -0.13 -0.04 7.38 7.37 1aqjA1 PHE 356 HZ 0.01 -0.10 -0.16 -0.04 7.32 7.03 1aqjA1 HIS 357 H -0.25 0.54 0.17 -0.55 8.41 8.33 1aqjA1 HIS 357 HA -0.13 0.23 0.93 -0.75 4.63 4.91 1aqjA1 HIS 357 HB2 -0.61 -0.05 -0.11 -0.04 3.26 2.45 1aqjA1 HIS 357 HB3 -0.48 0.05 -0.11 -0.04 3.20 2.61 1aqjA1 HIS 357 HD2 0.14 -0.09 -0.38 -0.04 6.97 6.60 1aqjA1 HIS 357 HE1 -1.20 -0.08 -0.15 -0.04 7.75 6.27 1aqjA1 LEU 358 H -0.08 0.62 0.20 -0.55 8.37 8.56 1aqjA1 LEU 358 HA -0.11 0.39 1.16 -0.75 4.35 5.04 1aqjA1 LEU 358 HB2 -0.49 -0.08 0.05 -0.04 1.64 1.09 1aqjA1 LEU 358 HB3 -0.50 0.02 -0.15 -0.04 1.64 0.97 1aqjA1 LEU 358 HG -0.29 0.01 -0.21 -0.04 1.64 1.11 1aqjA1 LEU 358 HD13 -0.59 -0.00 -0.19 -0.04 0.93 0.10 1aqjA1 LEU 358 HD23 -0.25 -0.01 -0.39 -0.04 0.89 0.20 1aqjA1 LEU 359 H 0.05 0.62 0.32 -0.55 8.37 8.81 1aqjA1 LEU 359 HA 0.13 0.18 0.83 -0.75 4.35 4.74 1aqjA1 LEU 359 HB2 0.08 -0.07 0.14 -0.04 1.64 1.76 1aqjA1 LEU 359 HB3 0.09 0.10 0.03 -0.04 1.64 1.81 1aqjA1 LEU 359 HG -0.05 -0.05 -0.04 -0.04 1.64 1.46 1aqjA1 LEU 359 HD13 -0.10 0.04 -0.11 -0.04 0.93 0.73 1aqjA1 LEU 359 HD23 -0.51 -0.05 -0.23 -0.04 0.89 0.06 1aqjA1 PRO 360 HA -0.42 0.19 0.56 -0.51 4.44 4.26 1aqjA1 PRO 360 HB2 -0.08 0.01 -0.01 -0.04 2.28 2.17 1aqjA1 PRO 360 HB3 -0.28 0.06 0.05 -0.04 2.02 1.81 1aqjA1 PRO 360 HG2 0.15 0.03 0.07 -0.04 2.03 2.23 1aqjA1 PRO 360 HG3 0.23 -0.00 0.01 -0.04 2.03 2.23 1aqjA1 PRO 360 HD2 0.12 0.09 0.20 -0.04 3.68 4.05 1aqjA1 PRO 360 HD3 0.26 0.19 0.30 -0.04 3.65 4.35 1aqjA1 LYS 361 H -0.34 0.59 0.21 -0.55 8.42 8.34 1aqjA1 LYS 361 HA -0.20 0.05 0.61 -0.75 4.32 4.02 1aqjA1 LYS 361 HB2 -0.17 0.07 -0.07 -0.04 1.87 1.67 1aqjA1 LYS 361 HB3 -0.11 -0.01 -0.02 -0.04 1.79 1.61 1aqjA1 LYS 361 HG2 -1.16 -0.05 -0.21 -0.04 1.46 -0.00 1aqjA1 LYS 361 HG3 -0.45 -0.06 -0.54 -0.04 1.46 0.38 1aqjA1 LYS 361 HD2 -0.10 0.13 -0.39 -0.04 1.69 1.29 1aqjA1 LYS 361 HD3 -0.09 -0.05 -0.12 -0.04 1.68 1.37 1aqjA1 LYS 361 HE2 -0.21 -0.13 -0.16 -0.04 2.99 2.45 1aqjA1 LYS 361 HE3 -0.16 0.30 -0.31 -0.04 2.99 2.78 1aqjA1 GLU 362 H 0.01 0.08 0.11 -0.55 8.60 8.25 1aqjA1 GLU 362 HA -0.06 0.03 0.36 -0.75 4.29 3.86 1aqjA1 GLU 362 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 1aqjA1 GLU 362 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1aqjA1 GLU 362 HG2 -0.00 0.03 -0.14 -0.04 2.34 2.19 1aqjA1 GLU 362 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1aqjA1 GLY 363 H -0.12 0.13 0.16 -0.55 8.43 8.05 1aqjA1 GLY 363 HA2 -0.12 -0.09 0.34 -0.51 4.01 3.64 1aqjA1 GLY 363 HA3 -0.18 0.24 0.62 -0.51 4.01 4.17 1aqjA1 VAL 364 H -0.38 0.60 -0.25 -0.55 8.24 7.66 1aqjA1 VAL 364 HA -0.49 0.04 0.75 -0.75 4.13 3.68 1aqjA1 VAL 364 HB -0.37 0.01 0.16 -0.04 2.12 1.88 1aqjA1 VAL 364 HG13 -0.37 -0.02 -0.16 -0.04 0.97 0.37 1aqjA1 VAL 364 HG23 -0.44 0.03 -0.01 -0.04 0.95 0.49 1aqjA1 ARG 365 H -0.53 0.90 0.51 -0.55 8.46 8.77 1aqjA1 ARG 365 HA -0.31 0.11 0.86 -0.75 4.34 4.25 1aqjA1 ARG 365 HB2 -0.60 0.02 0.13 -0.04 1.90 1.41 1aqjA1 ARG 365 HB3 -0.94 -0.04 0.00 -0.04 1.80 0.79 1aqjA1 ARG 365 HG2 -0.14 -0.02 0.05 -0.04 1.67 1.51 1aqjA1 ARG 365 HG3 -0.18 0.09 -0.01 -0.04 1.67 1.53 1aqjA1 ARG 365 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1aqjA1 ARG 365 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1aqjA1 LEU 366 H -0.22 0.25 0.20 -0.55 8.37 8.06 1aqjA1 LEU 366 HA -0.18 0.18 0.79 -0.75 4.35 4.39 1aqjA1 LEU 366 HB2 0.04 0.02 -0.01 -0.04 1.64 1.64 1aqjA1 LEU 366 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.50 1aqjA1 LEU 366 HG -0.11 -0.03 -0.14 -0.04 1.64 1.31 1aqjA1 LEU 366 HD13 0.14 -0.01 -0.22 -0.04 0.93 0.79 1aqjA1 LEU 366 HD23 -0.15 0.01 -0.20 -0.04 0.89 0.50 1aqjA1 ASP 367 H 0.07 0.85 0.29 -0.55 8.40 9.06 1aqjA1 ASP 367 HA -0.06 0.19 0.89 -0.75 4.63 4.90 1aqjA1 ASP 367 HB2 0.07 0.08 0.06 -0.04 2.71 2.88 1aqjA1 ASP 367 HB3 0.10 0.02 0.28 -0.04 2.70 3.06 1aqjA1 PRO 368 HA -0.21 0.06 0.32 -0.51 4.44 4.09 1aqjA1 PRO 368 HB2 -0.72 -0.04 0.13 -0.04 2.28 1.60 1aqjA1 PRO 368 HB3 -1.67 0.04 0.02 -0.04 2.02 0.37 1aqjA1 PRO 368 HG2 -0.85 0.09 0.07 -0.04 2.03 1.30 1aqjA1 PRO 368 HG3 -0.84 0.08 0.01 -0.04 2.03 1.25 1aqjA1 PRO 368 HD2 -0.26 0.05 0.24 -0.04 3.68 3.68 1aqjA1 PRO 368 HD3 -0.20 0.58 0.25 -0.04 3.65 4.24 1aqjA1 SER 369 H -0.18 0.16 -0.06 -0.55 8.46 7.84 1aqjA1 SER 369 HA -0.03 0.07 0.37 -0.75 4.49 4.15 1aqjA1 SER 369 HB2 -0.00 0.05 0.04 -0.04 3.95 4.00 1aqjA1 SER 369 HB3 -0.06 0.03 0.11 -0.04 3.93 3.98 1aqjA1 SER 370 H 0.03 0.13 -0.17 -0.55 8.46 7.91 1aqjA1 SER 370 HA 0.10 0.07 0.50 -0.75 4.49 4.40 1aqjA1 SER 370 HB2 0.40 0.02 0.08 -0.04 3.95 4.41 1aqjA1 SER 370 HB3 0.14 -0.03 0.10 -0.04 3.93 4.10 1aqjA1 LEU 371 H 0.06 0.62 -0.08 -0.55 8.37 8.42 1aqjA1 LEU 371 HA -0.07 0.00 0.34 -0.75 4.35 3.87 1aqjA1 LEU 371 HB2 0.10 0.18 -0.03 -0.04 1.64 1.85 1aqjA1 LEU 371 HB3 0.10 -0.00 -0.01 -0.04 1.64 1.68 1aqjA1 LEU 371 HG 0.22 -0.00 -0.18 -0.04 1.64 1.63 1aqjA1 LEU 371 HD13 0.28 -0.00 -0.17 -0.04 0.93 1.00 1aqjA1 LEU 371 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.96 1aqjA1 VAL 372 H 0.04 0.68 -0.03 -0.55 8.24 8.39 1aqjA1 VAL 372 HA 0.03 -0.03 0.26 -0.75 4.13 3.64 1aqjA1 VAL 372 HB 0.06 0.11 0.12 -0.04 2.12 2.37 1aqjA1 VAL 372 HG13 0.07 0.02 -0.18 -0.04 0.97 0.84 1aqjA1 VAL 372 HG23 0.16 -0.03 -0.15 -0.04 0.95 0.89 1aqjA1 GLN 373 H 0.04 0.50 -0.20 -0.55 8.47 8.26 1aqjA1 GLN 373 HA 0.04 -0.01 0.30 -0.75 4.36 3.94 1aqjA1 GLN 373 HB2 0.06 0.25 0.23 -0.04 2.15 2.65 1aqjA1 GLN 373 HB3 0.08 0.05 0.04 -0.04 2.02 2.16 1aqjA1 GLN 373 HG2 0.08 -0.05 0.02 -0.04 2.40 2.40 1aqjA1 GLN 373 HG3 0.06 -0.01 0.06 -0.04 2.39 2.46 1aqjA1 GLN 373 HE21 0.05 -0.05 -0.03 -0.04 6.97 6.90 1aqjA1 GLN 373 HE22 0.05 0.04 0.01 -0.04 7.69 7.75 1aqjA1 TRP 374 H 0.03 0.51 -0.34 -0.55 7.97 7.62 1aqjA1 TRP 374 HA -0.17 -0.07 0.50 -0.75 4.62 4.12 1aqjA1 TRP 374 HB2 -1.10 -0.04 0.13 -0.04 3.23 2.19 1aqjA1 TRP 374 HB3 -0.57 0.25 0.28 -0.04 3.23 3.15 1aqjA1 TRP 374 HD1 -0.21 -0.01 0.01 -0.04 7.22 6.97 1aqjA1 TRP 374 HE1 -0.02 0.63 0.25 -0.04 10.20 11.02 1aqjA1 TRP 374 HE3 -0.04 -0.01 0.07 -0.04 7.59 7.57 1aqjA1 TRP 374 HZ2 -0.03 0.15 -0.05 -0.04 7.44 7.46 1aqjA1 TRP 374 HZ3 0.04 -0.07 0.00 -0.04 7.13 7.06 1aqjA1 TRP 374 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 1aqjA1 LEU 375 H -0.07 0.59 0.06 -0.55 8.37 8.39 1aqjA1 LEU 375 HA -0.50 0.01 0.33 -0.75 4.35 3.44 1aqjA1 LEU 375 HB2 -0.09 0.07 0.07 -0.04 1.64 1.65 1aqjA1 LEU 375 HB3 -0.14 -0.07 -0.07 -0.04 1.64 1.32 1aqjA1 LEU 375 HG -0.02 0.06 -0.03 -0.04 1.64 1.62 1aqjA1 LEU 375 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.63 1aqjA1 LEU 375 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.63 1aqjA1 ASN 376 H -0.10 0.41 -0.38 -0.55 8.53 7.91 1aqjA1 ASN 376 HA -0.11 0.27 0.80 -0.75 4.76 4.96 1aqjA1 ASN 376 HB2 -0.02 0.07 0.02 -0.04 2.88 2.90 1aqjA1 ASN 376 HB3 -0.03 -0.07 0.16 -0.04 2.79 2.81 1aqjA1 ASN 376 HD21 -0.00 0.35 0.13 -0.04 7.03 7.46 1aqjA1 ASN 376 HD22 0.02 0.01 -0.16 -0.04 7.74 7.57 1aqjA1 SER 377 H -0.21 0.49 -0.24 -0.55 8.46 7.96 1aqjA1 SER 377 HA -0.04 0.06 0.51 -0.75 4.49 4.26 1aqjA1 SER 377 HB2 0.01 -0.20 0.20 -0.04 3.95 3.91 1aqjA1 SER 377 HB3 0.02 0.20 0.27 -0.04 3.93 4.38 1aqjA1 GLU 378 H -0.02 0.17 0.24 -0.55 8.60 8.44 1aqjA1 GLU 378 HA -0.04 0.13 0.46 -0.75 4.29 4.08 1aqjA1 GLU 378 HB2 -0.00 0.06 0.19 -0.04 2.09 2.30 1aqjA1 GLU 378 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 1aqjA1 GLU 378 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 1aqjA1 GLU 378 HG3 -0.01 0.04 0.09 -0.04 2.34 2.42 1aqjA1 ALA 379 H -0.04 0.10 -0.15 -0.55 8.40 7.76 1aqjA1 ALA 379 HA -0.00 0.06 0.40 -0.75 4.34 4.04 1aqjA1 ALA 379 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1aqjA1 MET 380 H -0.33 0.17 -0.37 -0.55 8.47 7.40 1aqjA1 MET 380 HA -0.33 0.04 0.40 -0.75 4.52 3.88 1aqjA1 MET 380 HB2 -0.86 0.04 0.09 -0.04 2.15 1.38 1aqjA1 MET 380 HB3 -0.35 0.24 0.03 -0.04 2.03 1.92 1aqjA1 MET 380 HG2 -0.43 0.04 0.11 -0.04 2.63 2.31 1aqjA1 MET 380 HG3 -0.22 -0.07 -0.06 -0.04 2.56 2.17 1aqjA1 MET 380 HE3 -0.88 0.02 -0.05 -0.04 2.10 1.14 1aqjA1 GLN 381 H -0.12 0.38 -0.18 -0.55 8.47 8.01 1aqjA1 GLN 381 HA -0.06 0.02 0.40 -0.75 4.36 3.97 1aqjA1 GLN 381 HB2 -0.05 0.02 0.14 -0.04 2.15 2.23 1aqjA1 GLN 381 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.98 1aqjA1 GLN 381 HG2 -0.08 0.29 0.01 -0.04 2.40 2.58 1aqjA1 GLN 381 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.26 1aqjA1 GLN 381 HE21 -0.11 0.34 0.24 -0.04 6.97 7.40 1aqjA1 GLN 381 HE22 -0.12 0.14 -0.18 -0.04 7.69 7.48 1aqjA1 LYS 382 H -0.03 0.66 -0.03 -0.55 8.42 8.46 1aqjA1 LYS 382 HA -0.02 0.00 0.38 -0.75 4.32 3.93 1aqjA1 LYS 382 HB2 0.01 0.10 0.17 -0.04 1.87 2.11 1aqjA1 LYS 382 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.66 1aqjA1 LYS 382 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1aqjA1 LYS 382 HG3 -0.01 0.06 0.06 -0.04 1.46 1.54 1aqjA1 LYS 382 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1aqjA1 LYS 382 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 1aqjA1 LYS 382 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 1aqjA1 LYS 382 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1aqjA1 HIS 383 H 0.07 0.53 -0.27 -0.55 8.41 8.20 1aqjA1 HIS 383 HA -0.03 -0.07 0.39 -0.75 4.63 4.18 1aqjA1 HIS 383 HB2 -0.03 0.04 0.11 -0.04 3.26 3.35 1aqjA1 HIS 383 HB3 -0.08 0.19 0.16 -0.04 3.20 3.44 1aqjA1 HIS 383 HD2 0.01 0.02 -0.13 -0.04 6.97 6.82 1aqjA1 HIS 383 HE1 0.05 0.12 0.03 -0.04 7.75 7.91 1aqjA1 VAL 384 H 0.04 0.50 -0.15 -0.55 8.24 8.08 1aqjA1 VAL 384 HA 0.01 0.02 0.47 -0.75 4.13 3.87 1aqjA1 VAL 384 HB 0.01 0.11 0.10 -0.04 2.12 2.29 1aqjA1 VAL 384 HG13 0.09 -0.02 -0.28 -0.04 0.97 0.72 1aqjA1 VAL 384 HG23 0.10 0.01 -0.05 -0.04 0.95 0.97 1aqjA1 ARG 385 H -0.05 0.62 -0.04 -0.55 8.46 8.43 1aqjA1 ARG 385 HA -0.10 0.09 0.50 -0.75 4.34 4.07 1aqjA1 ARG 385 HB2 -0.06 0.07 0.11 -0.04 1.90 1.99 1aqjA1 ARG 385 HB3 -0.07 -0.00 0.10 -0.04 1.80 1.78 1aqjA1 ARG 385 HG2 -0.11 -0.04 -0.08 -0.04 1.67 1.40 1aqjA1 ARG 385 HG3 -0.09 0.04 0.05 -0.04 1.67 1.63 1aqjA1 ARG 385 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.06 1aqjA1 ARG 385 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 1aqjA1 THR 386 H -0.12 0.69 -0.06 -0.55 8.28 8.24 1aqjA1 THR 386 HA -0.16 -0.03 0.37 -0.75 4.39 3.81 1aqjA1 THR 386 HB -0.14 0.08 0.17 -0.04 4.32 4.38 1aqjA1 THR 386 HG23 0.02 0.02 -0.10 -0.04 1.22 1.11 1aqjA1 LEU 387 H -0.33 0.35 -0.21 -0.55 8.37 7.63 1aqjA1 LEU 387 HA -0.36 0.15 0.35 -0.75 4.35 3.74 1aqjA1 LEU 387 HB2 -0.81 0.07 0.16 -0.04 1.64 1.03 1aqjA1 LEU 387 HB3 -1.24 -0.07 -0.09 -0.04 1.64 0.20 1aqjA1 LEU 387 HG -0.48 0.07 0.09 -0.04 1.64 1.28 1aqjA1 LEU 387 HD13 -0.49 -0.01 -0.07 -0.04 0.93 0.32 1aqjA1 LEU 387 HD23 -0.25 0.00 -0.18 -0.04 0.89 0.42 1aqjA1 TYR 388 H -0.41 0.56 0.04 -0.55 8.29 7.93 1aqjA1 TYR 388 HA -0.81 0.14 0.79 -0.75 4.56 3.93 1aqjA1 TYR 388 HB2 -0.23 0.14 0.00 -0.04 3.06 2.92 1aqjA1 TYR 388 HB3 -0.26 -0.15 0.06 -0.04 2.98 2.60 1aqjA1 TYR 388 HD2 -0.07 0.10 -0.02 -0.04 7.15 7.12 1aqjA1 TYR 388 HE2 -0.04 0.04 -0.10 -0.04 6.85 6.71 1aqjA1 ARG 389 H -0.38 0.49 -0.15 -0.55 8.46 7.87 1aqjA1 ARG 389 HA -0.26 0.12 0.40 -0.75 4.34 3.84 1aqjA1 ARG 389 HB2 -0.72 -0.02 -0.10 -0.04 1.90 1.01 1aqjA1 ARG 389 HB3 -0.30 -0.10 0.17 -0.04 1.80 1.52 1aqjA1 ARG 389 HG2 -0.43 0.11 0.07 -0.04 1.67 1.38 1aqjA1 ARG 389 HG3 -0.56 0.13 -0.15 -0.04 1.67 1.05 1aqjA1 ARG 389 HD2 -1.20 -0.05 -0.04 -0.04 3.22 1.89 1aqjA1 ARG 389 HD3 -0.65 -0.07 0.00 -0.04 3.22 2.46 1aqjA1 ASP 390 H -0.10 0.08 0.16 -0.55 8.40 7.99 1aqjA1 ASP 390 HA -0.03 0.27 0.88 -0.75 4.63 5.00 1aqjA1 ASP 390 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 1aqjA1 ASP 390 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 1aqjA1 PHE 391 H -0.16 0.72 0.03 -0.55 8.34 8.38 1aqjA1 PHE 391 HA 0.02 -0.07 0.35 -0.75 4.62 4.17 1aqjA1 PHE 391 HB2 -0.00 -0.03 0.08 -0.04 3.15 3.16 1aqjA1 PHE 391 HB3 -0.07 -0.02 -0.08 -0.04 3.06 2.85 1aqjA1 PHE 391 HD2 0.03 -0.12 -0.01 -0.04 7.28 7.14 1aqjA1 PHE 391 HE2 -0.25 0.04 -0.02 -0.04 7.38 7.11 1aqjA1 PHE 391 HZ -0.18 -0.01 -0.08 -0.04 7.32 7.01 1aqjA1 VAL 392 H 0.08 0.21 -0.17 -0.55 8.24 7.81 1aqjA1 VAL 392 HA -0.01 0.19 0.84 -0.75 4.13 4.40 1aqjA1 VAL 392 HB -0.08 0.01 0.10 -0.04 2.12 2.11 1aqjA1 VAL 392 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.83 1aqjA1 VAL 392 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 1aqjA1 PRO 393 HA -0.07 0.14 0.60 -0.51 4.44 4.60 1aqjA1 PRO 393 HB2 -0.12 0.03 0.12 -0.04 2.28 2.27 1aqjA1 PRO 393 HB3 -0.08 0.06 0.12 -0.04 2.02 2.08 1aqjA1 PRO 393 HG2 -0.76 0.03 0.02 -0.04 2.03 1.28 1aqjA1 PRO 393 HG3 -0.18 0.04 0.09 -0.04 2.03 1.95 1aqjA1 PRO 393 HD2 -0.23 0.04 0.23 -0.04 3.68 3.68 1aqjA1 PRO 393 HD3 -0.09 0.19 0.14 -0.04 3.65 3.84 1aqjA1 HIS 394 H -0.19 0.14 -0.41 -0.55 8.41 7.41 1aqjA1 HIS 394 HA 0.02 -0.01 0.04 -0.75 4.63 3.93 1aqjA1 HIS 394 HB2 0.06 0.25 -0.07 -0.04 3.26 3.46 1aqjA1 HIS 394 HB3 0.04 0.11 -0.14 -0.04 3.20 3.17 1aqjA1 HIS 394 HD2 0.02 0.02 -0.04 -0.04 6.97 6.93 1aqjA1 HIS 394 HE1 0.02 -0.08 -0.03 -0.04 7.75 7.61 1aqjA1 LEU 395 H 0.15 0.35 -0.03 -0.55 8.37 8.29 1aqjA1 LEU 395 HA 0.01 -0.03 0.34 -0.75 4.35 3.92 1aqjA1 LEU 395 HB2 0.06 0.14 0.18 -0.04 1.64 1.98 1aqjA1 LEU 395 HB3 0.18 0.00 0.19 -0.04 1.64 1.98 1aqjA1 LEU 395 HG -0.03 0.00 -0.14 -0.04 1.64 1.43 1aqjA1 LEU 395 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 1aqjA1 LEU 395 HD23 0.01 0.05 -0.02 -0.04 0.89 0.89 1aqjA1 THR 396 H -0.04 0.07 0.17 -0.55 8.28 7.93 1aqjA1 THR 396 HA 0.16 0.29 0.91 -0.75 4.39 5.00 1aqjA1 THR 396 HB 0.08 -0.09 0.16 -0.04 4.32 4.43 1aqjA1 THR 396 HG23 0.12 0.05 -0.03 -0.04 1.22 1.33 1aqjA1 LEU 397 H 0.14 0.18 0.14 -0.55 8.37 8.28 1aqjA1 LEU 397 HA -0.32 0.13 0.36 -0.75 4.35 3.77 1aqjA1 LEU 397 HB2 0.27 0.05 0.13 -0.04 1.64 2.05 1aqjA1 LEU 397 HB3 0.09 -0.05 0.15 -0.04 1.64 1.79 1aqjA1 LEU 397 HG -0.00 0.01 -0.14 -0.04 1.64 1.47 1aqjA1 LEU 397 HD13 -0.16 0.01 0.02 -0.04 0.93 0.75 1aqjA1 LEU 397 HD23 0.22 0.02 0.00 -0.04 0.89 1.09 1aqjA1 ARG 398 H 0.00 0.08 -0.06 -0.55 8.46 7.93 1aqjA1 ARG 398 HA -0.01 0.10 0.27 -0.75 4.34 3.95 1aqjA1 ARG 398 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.83 1aqjA1 ARG 398 HB3 0.02 0.10 -0.02 -0.04 1.80 1.86 1aqjA1 ARG 398 HG2 0.04 -0.15 0.07 -0.04 1.67 1.59 1aqjA1 ARG 398 HG3 0.05 0.11 0.02 -0.04 1.67 1.81 1aqjA1 ARG 398 HD2 0.04 0.08 -0.00 -0.04 3.22 3.29 1aqjA1 ARG 398 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 1aqjA1 MET 399 H -0.12 -0.05 -0.51 -0.55 8.47 7.23 1aqjA1 MET 399 HA -0.19 0.12 0.37 -0.75 4.52 4.07 1aqjA1 MET 399 HB2 -0.23 -0.03 0.09 -0.04 2.15 1.94 1aqjA1 MET 399 HB3 -0.39 0.07 -0.06 -0.04 2.03 1.61 1aqjA1 MET 399 HG2 -1.75 0.10 -0.05 -0.04 2.63 0.89 1aqjA1 MET 399 HG3 -0.42 -0.09 -0.05 -0.04 2.56 1.96 1aqjA1 MET 399 HE3 -0.29 0.03 -0.08 -0.04 2.10 1.72 1aqjA1 LEU 400 H -0.17 0.45 -0.17 -0.55 8.37 7.93 1aqjA1 LEU 400 HA -0.13 0.06 0.41 -0.75 4.35 3.93 1aqjA1 LEU 400 HB2 -0.40 0.02 -0.03 -0.04 1.64 1.18 1aqjA1 LEU 400 HB3 -0.47 0.02 0.15 -0.04 1.64 1.30 1aqjA1 LEU 400 HG -0.29 -0.01 -0.38 -0.04 1.64 0.92 1aqjA1 LEU 400 HD13 -0.21 -0.00 -0.08 -0.04 0.93 0.60 1aqjA1 LEU 400 HD23 -0.87 -0.01 -0.14 -0.04 0.89 -0.18 1aqjA1 GLU 401 H -0.13 0.74 0.06 -0.55 8.60 8.73 1aqjA1 GLU 401 HA -0.06 -0.03 0.25 -0.75 4.29 3.70 1aqjA1 GLU 401 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 1aqjA1 GLU 401 HB3 -0.06 -0.02 0.06 -0.04 1.99 1.93 1aqjA1 GLU 401 HG2 -0.02 0.04 0.00 -0.04 2.34 2.31 1aqjA1 GLU 401 HG3 0.01 0.09 -0.28 -0.04 2.34 2.13 1aqjA1 ARG 402 H 0.01 0.27 -0.81 -0.55 8.46 7.38 1aqjA1 ARG 402 HA 0.06 0.12 1.09 -0.75 4.34 4.86 1aqjA1 ARG 402 HB2 0.09 -0.00 0.13 -0.04 1.90 2.08 1aqjA1 ARG 402 HB3 0.06 -0.03 -0.09 -0.04 1.80 1.70 1aqjA1 ARG 402 HG2 0.07 0.24 -0.03 -0.04 1.67 1.92 1aqjA1 ARG 402 HG3 0.14 0.02 -0.10 -0.04 1.67 1.69 1aqjA1 ARG 402 HD2 0.08 -0.04 -0.05 -0.04 3.22 3.17 1aqjA1 ARG 402 HD3 0.14 -0.03 -0.07 -0.04 3.22 3.21 1aqjA1 LEU 403 H 0.03 0.47 0.00 -0.55 8.37 8.33 1aqjA1 LEU 403 HA 0.10 0.09 0.45 -0.75 4.35 4.23 1aqjA1 LEU 403 HB2 0.01 -0.09 0.08 -0.04 1.64 1.60 1aqjA1 LEU 403 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 1aqjA1 LEU 403 HG -0.03 0.13 0.18 -0.04 1.64 1.89 1aqjA1 LEU 403 HD13 -0.09 -0.03 -0.03 -0.04 0.93 0.74 1aqjA1 LEU 403 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 1aqjA1 PRO 404 HA 0.14 0.20 0.45 -0.51 4.44 4.72 1aqjA1 PRO 404 HB2 0.15 0.06 -0.16 -0.04 2.28 2.29 1aqjA1 PRO 404 HB3 0.09 0.08 -0.06 -0.04 2.02 2.08 1aqjA1 PRO 404 HG2 0.10 -0.08 0.04 -0.04 2.03 2.05 1aqjA1 PRO 404 HG3 -0.21 -0.02 -0.19 -0.04 2.03 1.57 1aqjA1 PRO 404 HD2 -0.13 0.00 0.17 -0.04 3.68 3.68 1aqjA1 PRO 404 HD3 0.05 0.24 0.14 -0.04 3.65 4.03 1aqjA1 VAL 405 H 0.17 0.77 0.20 -0.55 8.24 8.82 1aqjA1 VAL 405 HA 0.43 0.08 0.84 -0.75 4.13 4.73 1aqjA1 VAL 405 HB 0.17 0.05 0.10 -0.04 2.12 2.40 1aqjA1 VAL 405 HG13 0.23 0.02 -0.07 -0.04 0.97 1.11 1aqjA1 VAL 405 HG23 0.26 0.02 -0.15 -0.04 0.95 1.04 1aqjA1 ARG 406 H -0.17 0.11 0.07 -0.55 8.46 7.91 1aqjA1 ARG 406 HA -0.08 0.27 0.64 -0.75 4.34 4.41 1aqjA1 ARG 406 HB2 -0.52 -0.10 -0.00 -0.04 1.90 1.23 1aqjA1 ARG 406 HB3 -0.31 0.00 0.12 -0.04 1.80 1.57 1aqjA1 ARG 406 HG2 -0.70 0.02 0.02 -0.04 1.67 0.96 1aqjA1 ARG 406 HG3 -0.91 -0.03 0.01 -0.04 1.67 0.70 1aqjA1 ARG 406 HD2 -0.12 0.25 -0.05 -0.04 3.22 3.26 1aqjA1 ARG 406 HD3 -0.16 0.01 -0.06 -0.04 3.22 2.97 1aqjA1 ARG 407 H -0.11 0.24 0.21 -0.55 8.46 8.25 1aqjA1 ARG 407 HA 0.00 0.25 0.38 -0.75 4.34 4.22 1aqjA1 ARG 407 HB2 -0.08 -0.00 0.03 -0.04 1.90 1.81 1aqjA1 ARG 407 HB3 -0.04 0.07 0.13 -0.04 1.80 1.92 1aqjA1 ARG 407 HG2 -0.16 -0.10 0.04 -0.04 1.67 1.41 1aqjA1 ARG 407 HG3 -0.10 0.01 0.00 -0.04 1.67 1.54 1aqjA1 ARG 407 HD2 -0.10 -0.03 0.22 -0.04 3.22 3.27 1aqjA1 ARG 407 HD3 -0.10 -0.01 0.07 -0.04 3.22 3.15 1aqjA1 GLU 408 H -0.37 0.06 -0.33 -0.55 8.60 7.40 1aqjA1 GLU 408 HA -0.21 0.17 0.52 -0.75 4.29 4.02 1aqjA1 GLU 408 HB2 -0.33 0.01 0.15 -0.04 2.09 1.87 1aqjA1 GLU 408 HB3 -0.29 -0.00 0.03 -0.04 1.99 1.69 1aqjA1 GLU 408 HG2 -1.26 0.02 -0.19 -0.04 2.34 0.87 1aqjA1 GLU 408 HG3 -0.60 0.00 -0.03 -0.04 2.34 1.67 1aqjA1 TYR 409 H -0.08 0.33 -0.57 -0.55 8.29 7.42 1aqjA1 TYR 409 HA 0.01 0.10 0.88 -0.75 4.56 4.81 1aqjA1 TYR 409 HB2 -0.04 0.13 0.06 -0.04 3.06 3.17 1aqjA1 TYR 409 HB3 0.05 -0.08 -0.05 -0.04 2.98 2.86 1aqjA1 TYR 409 HD2 -0.30 -0.07 -0.06 -0.04 7.15 6.69 1aqjA1 TYR 409 HE2 -0.78 -0.02 -0.03 -0.04 6.85 5.99 1aqjA1 GLY 410 H 0.17 0.38 0.09 -0.55 8.43 8.52 1aqjA1 GLY 410 HA2 -0.01 0.15 1.00 -0.51 4.01 4.64 1aqjA1 GLY 410 HA3 0.06 -0.01 0.23 -0.51 4.01 3.79 1aqjA1 PHE 411 H -0.50 0.88 0.41 -0.55 8.34 8.57 1aqjA1 PHE 411 HA 0.00 0.14 0.87 -0.75 4.62 4.88 1aqjA1 PHE 411 HB2 -0.01 -0.00 -0.03 -0.04 3.15 3.07 1aqjA1 PHE 411 HB3 -0.03 0.11 -0.03 -0.04 3.06 3.07 1aqjA1 PHE 411 HD2 -0.03 -0.01 -0.23 -0.04 7.28 6.97 1aqjA1 PHE 411 HE2 -0.03 -0.03 -0.13 -0.04 7.38 7.15 1aqjA1 PHE 411 HZ -0.03 -0.03 -0.10 -0.04 7.32 7.11 1aqjA1 HIS 412 H 0.19 0.18 0.11 -0.55 8.41 8.34 1aqjA1 HIS 412 HA -0.09 0.10 0.82 -0.75 4.63 4.71 1aqjA1 HIS 412 HB2 -0.03 -0.01 0.05 -0.04 3.26 3.23 1aqjA1 HIS 412 HB3 0.00 -0.04 0.18 -0.04 3.20 3.30 1aqjA1 HIS 412 HD2 -0.02 0.20 -0.30 -0.04 6.97 6.82 1aqjA1 HIS 412 HE1 -0.07 -0.04 -0.06 -0.04 7.75 7.54 1aqjA1 THR 413 H -0.12 0.49 0.18 -0.55 8.28 8.29 1aqjA1 THR 413 HA 0.14 0.14 0.55 -0.75 4.39 4.46 1aqjA1 THR 413 HB 0.00 0.08 0.12 -0.04 4.32 4.48 1aqjA1 THR 413 HG23 0.09 -0.02 0.03 -0.04 1.22 1.28