REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xx3_1_A DATA FIRST_RESID 151 DATA SEQUENCE SGPRALSRNQ PQYPARAQAL RIEGQVKVKF DVTPDGRVDN VQILSAKPAN DATA SEQUENCE MFEREVKNAM RRWRYEPGKP GSGIVVNILF KINGTTEIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 151 S HA 0.000 4.492 4.470 0.036 0.000 0.327 151 S C 0.000 174.631 174.600 0.052 0.000 1.055 151 S CA 0.000 58.223 58.200 0.038 0.000 1.107 151 S CB 0.000 63.215 63.200 0.024 0.000 0.593 152 G N 0.839 109.669 108.800 0.050 0.000 2.527 152 G HA2 -0.098 3.889 3.960 0.045 0.000 0.227 152 G HA3 -0.098 3.894 3.960 0.054 0.000 0.227 152 G C -2.941 172.020 174.900 0.102 0.000 1.291 152 G CA -0.795 44.341 45.100 0.060 0.000 0.904 152 G HN 0.029 8.343 8.290 0.041 0.000 0.577 153 P HA -0.120 4.420 4.420 0.200 0.000 0.263 153 P C -1.397 176.127 177.300 0.374 0.000 1.195 153 P CA -0.184 63.072 63.100 0.260 0.000 0.762 153 P CB 0.563 32.422 31.700 0.265 0.000 0.799 154 R N 4.365 124.995 120.500 0.216 0.000 2.404 154 R HA 0.061 4.450 4.340 0.082 0.000 0.291 154 R C -1.080 175.114 176.300 -0.177 0.000 1.025 154 R CA -0.595 55.541 56.100 0.060 0.000 0.991 154 R CB 1.843 32.147 30.300 0.008 0.000 1.053 154 R HN 0.180 8.552 8.270 0.169 0.000 0.479 155 A N 4.835 127.400 122.820 -0.425 0.000 2.276 155 A HA 0.184 3.823 4.320 -1.348 -0.128 0.300 155 A C -0.516 176.786 177.584 -0.469 0.000 1.235 155 A CA -0.368 51.155 52.037 -0.856 0.000 0.867 155 A CB 0.579 19.023 19.000 -0.926 0.000 1.137 155 A HN 0.441 8.443 8.150 -0.246 0.000 0.527 156 L N 4.507 125.485 121.223 -0.409 0.000 2.269 156 L HA 0.121 4.337 4.340 -0.206 0.000 0.200 156 L C 1.041 177.754 176.870 -0.262 0.000 1.069 156 L CA 1.261 55.953 54.840 -0.248 0.000 0.804 156 L CB 0.356 42.324 42.059 -0.151 0.000 0.987 156 L HN 0.618 8.564 8.230 -0.474 0.000 0.468 157 S N 0.144 115.660 115.700 -0.307 0.000 2.269 157 S HA 0.107 4.427 4.470 -0.250 0.000 0.194 157 S C -1.192 173.086 174.600 -0.538 0.000 1.547 157 S CA -1.188 56.840 58.200 -0.287 0.000 1.186 157 S CB -0.336 62.782 63.200 -0.137 0.000 1.069 157 S HN -0.580 7.531 8.310 -0.332 0.000 0.473 158 R N 5.785 125.868 120.500 -0.694 0.000 4.496 158 R HA -0.003 3.035 4.340 -2.170 0.000 0.211 158 R C -1.044 174.821 176.300 -0.724 0.000 1.738 158 R CA -0.493 54.892 56.100 -1.193 0.000 1.528 158 R CB -1.055 28.696 30.300 -0.914 0.000 1.414 158 R HN 0.207 8.169 8.270 -0.513 0.000 0.812 159 N N 1.126 119.556 118.700 -0.450 0.000 2.483 159 N HA -0.122 4.572 4.740 -0.077 0.000 0.264 159 N C -0.688 174.944 175.510 0.204 0.000 1.197 159 N CA 0.431 53.461 53.050 -0.033 0.000 0.927 159 N CB 1.261 39.793 38.487 0.076 0.000 1.065 159 N HN -0.605 7.380 8.380 -0.556 0.062 0.461 160 Q N 4.553 124.423 119.800 0.117 0.000 2.313 160 Q HA 0.047 4.496 4.340 0.181 0.000 0.266 160 Q C -1.792 174.338 176.000 0.217 0.000 0.989 160 Q CA -1.744 54.146 55.803 0.145 0.000 0.890 160 Q CB -0.992 27.773 28.738 0.046 0.000 1.200 160 Q HN 0.220 8.517 8.270 0.044 0.000 0.396 161 P HA -0.137 4.444 4.420 0.268 0.000 0.269 161 P C -1.389 176.186 177.300 0.457 0.000 1.215 161 P CA -0.023 63.300 63.100 0.371 0.000 0.780 161 P CB 0.700 32.728 31.700 0.546 0.000 0.898 162 Q N 1.532 121.522 119.800 0.316 0.000 2.261 162 Q HA -0.036 4.483 4.340 0.298 0.000 0.252 162 Q C -0.581 175.582 176.000 0.271 0.000 0.915 162 Q CA -0.274 55.690 55.803 0.268 0.000 0.915 162 Q CB 1.438 30.257 28.738 0.134 0.000 1.204 162 Q HN 0.200 8.604 8.270 0.223 0.000 0.421 163 Y N 5.233 125.649 120.300 0.193 0.000 2.480 163 Y HA -0.132 4.458 4.550 0.068 0.000 0.338 163 Y C -1.884 173.936 175.900 -0.132 0.000 1.220 163 Y CA -0.631 57.522 58.100 0.089 0.000 1.430 163 Y CB 1.140 39.715 38.460 0.192 0.000 1.311 163 Y HN 0.108 8.663 8.280 0.457 0.000 0.575 164 P HA 0.199 4.432 4.420 -0.311 0.000 0.292 164 P C -0.883 176.314 177.300 -0.171 0.000 1.287 164 P CA -1.052 61.784 63.100 -0.441 0.000 0.800 164 P CB 1.185 32.364 31.700 -0.869 0.000 0.945 165 A N 3.868 126.638 122.820 -0.084 0.000 2.119 165 A HA -0.234 4.254 4.320 0.050 -0.138 0.217 165 A C 1.344 178.909 177.584 -0.031 0.000 1.153 165 A CA 2.356 54.386 52.037 -0.012 0.000 0.692 165 A CB -0.387 18.607 19.000 -0.010 0.000 0.799 165 A HN 0.593 8.679 8.150 -0.105 0.000 0.458 166 R N -1.880 118.567 120.500 -0.089 0.000 2.080 166 R HA -0.251 4.065 4.340 -0.041 0.000 0.222 166 R C 1.061 177.324 176.300 -0.062 0.000 1.107 166 R CA 2.521 58.576 56.100 -0.075 0.000 0.980 166 R CB -0.406 29.835 30.300 -0.099 0.000 0.879 166 R HN 0.058 8.212 8.270 -0.140 0.032 0.439 167 A N -2.411 120.330 122.820 -0.131 0.000 1.968 167 A HA -0.167 4.142 4.320 -0.018 0.000 0.217 167 A C 2.003 179.631 177.584 0.074 0.000 1.169 167 A CA 2.416 54.412 52.037 -0.068 0.000 0.638 167 A CB -0.727 18.150 19.000 -0.204 0.000 0.812 167 A HN -0.044 7.883 8.150 -0.235 0.082 0.446 168 Q N -2.059 117.823 119.800 0.137 0.000 2.124 168 Q HA -0.285 4.308 4.340 0.422 0.000 0.202 168 Q C 1.594 177.678 176.000 0.140 0.000 0.977 168 Q CA 2.541 58.508 55.803 0.273 0.000 0.850 168 Q CB -0.430 28.488 28.738 0.299 0.000 0.901 168 Q HN 0.109 8.413 8.270 0.057 0.000 0.429 169 A N -0.502 122.366 122.820 0.080 0.000 2.167 169 A HA -0.106 4.245 4.320 0.053 0.000 0.214 169 A C 0.797 178.410 177.584 0.047 0.000 1.151 169 A CA 2.102 54.169 52.037 0.051 0.000 0.735 169 A CB -0.386 18.631 19.000 0.027 0.000 0.802 169 A HN -0.396 7.689 8.150 0.062 0.102 0.467 170 L N -5.070 116.187 121.223 0.056 0.000 2.640 170 L HA 0.174 4.538 4.340 0.040 0.000 0.230 170 L C -0.618 176.296 176.870 0.072 0.000 1.123 170 L CA -0.456 54.415 54.840 0.051 0.000 0.900 170 L CB -0.396 41.687 42.059 0.039 0.000 1.146 170 L HN -0.940 7.137 8.230 0.064 0.192 0.484 171 R N -4.824 115.738 120.500 0.103 0.000 3.525 171 R HA -0.403 4.095 4.340 0.158 -0.063 0.276 171 R C -0.620 175.762 176.300 0.136 0.000 1.116 171 R CA 0.683 56.857 56.100 0.123 0.000 0.745 171 R CB -3.544 26.805 30.300 0.083 0.000 1.185 171 R HN -0.431 7.692 8.270 0.110 0.213 0.454 172 I N -1.487 119.178 120.570 0.158 0.000 2.612 172 I HA -0.000 4.230 4.170 0.100 0.000 0.295 172 I C -0.565 175.673 176.117 0.201 0.000 1.011 172 I CA -0.046 61.340 61.300 0.143 0.000 1.326 172 I CB 1.241 39.325 38.000 0.140 0.000 1.427 172 I HN 0.004 8.285 8.210 0.160 0.024 0.537 173 E N 2.768 123.025 120.200 0.095 0.000 2.187 173 E HA 0.503 5.059 4.350 0.246 -0.058 0.268 173 E C -0.503 175.943 176.600 -0.258 0.000 0.896 173 E CA -1.641 54.800 56.400 0.069 0.000 0.766 173 E CB 3.120 32.879 29.700 0.098 0.000 1.142 173 E HN 0.188 8.575 8.360 0.045 0.000 0.408 174 G N 1.950 110.350 108.800 -0.667 0.000 2.384 174 G HA2 0.311 3.712 3.960 -0.932 0.000 0.316 174 G HA3 0.311 2.454 3.960 -3.029 0.000 0.316 174 G C -2.094 172.605 174.900 -0.334 0.000 1.160 174 G CA -0.785 43.575 45.100 -1.234 0.000 0.936 174 G HN 0.005 8.071 8.290 -0.372 0.000 0.455 175 Q N 6.451 126.133 119.800 -0.196 0.000 2.425 175 Q HA 0.821 5.422 4.340 0.053 -0.229 0.254 175 Q C -0.607 175.392 176.000 -0.002 0.000 1.032 175 Q CA -2.335 53.453 55.803 -0.024 0.000 0.798 175 Q CB 1.037 29.764 28.738 -0.019 0.000 1.210 175 Q HN 0.319 8.442 8.270 -0.246 0.000 0.491 176 V N -0.123 119.845 119.914 0.090 0.000 2.483 176 V HA 0.602 4.889 4.120 0.044 -0.141 0.295 176 V C -2.242 173.908 176.094 0.093 0.000 1.035 176 V CA -2.643 59.715 62.300 0.097 0.000 0.896 176 V CB 2.132 34.066 31.823 0.186 0.000 0.986 176 V HN 0.749 9.041 8.190 0.170 0.000 0.447 177 K N 7.817 128.257 120.400 0.067 0.000 2.389 177 K HA 0.573 5.111 4.320 0.082 -0.169 0.261 177 K C -1.744 174.896 176.600 0.068 0.000 1.014 177 K CA -1.395 54.932 56.287 0.067 0.000 0.920 177 K CB 1.369 33.895 32.500 0.045 0.000 1.149 177 K HN 0.952 9.119 8.250 0.051 0.113 0.444 178 V N 6.403 126.372 119.914 0.092 0.000 2.628 178 V HA 0.545 4.834 4.120 0.061 -0.132 0.306 178 V C -1.864 174.310 176.094 0.133 0.000 1.045 178 V CA -2.452 59.901 62.300 0.088 0.000 0.905 178 V CB 2.760 34.616 31.823 0.055 0.000 0.997 178 V HN 0.552 8.811 8.190 0.115 0.000 0.436 179 K N 5.168 125.628 120.400 0.099 0.000 2.259 179 K HA 0.949 5.516 4.320 0.046 -0.220 0.252 179 K C -1.574 175.097 176.600 0.119 0.000 0.936 179 K CA -2.023 54.299 56.287 0.059 0.000 0.810 179 K CB 3.469 35.955 32.500 -0.023 0.000 1.143 179 K HN 0.466 8.756 8.250 0.067 0.000 0.427 180 F N 1.096 121.009 119.950 -0.062 0.000 2.692 180 F HA 0.889 5.555 4.527 -0.082 -0.188 0.320 180 F C -2.672 173.080 175.800 -0.080 0.000 1.123 180 F CA -2.842 55.106 58.000 -0.086 0.000 0.961 180 F CB 2.731 41.653 39.000 -0.130 0.000 1.383 180 F HN 0.884 8.794 8.300 -0.466 0.111 0.483 181 D N -2.342 118.094 120.400 0.060 0.000 2.477 181 D HA 0.429 5.012 4.640 -0.200 -0.063 0.234 181 D C -1.847 174.490 176.300 0.062 0.000 1.048 181 D CA -0.512 53.460 54.000 -0.046 0.000 0.959 181 D CB 5.129 45.906 40.800 -0.038 0.000 1.408 181 D HN 0.583 9.069 8.370 0.194 0.000 0.496 182 V N -4.457 115.446 119.914 -0.019 0.000 2.876 182 V HA 1.135 5.545 4.120 0.041 -0.266 0.312 182 V C -0.177 175.920 176.094 0.003 0.000 1.085 182 V CA -3.231 59.068 62.300 -0.001 0.000 0.945 182 V CB 3.963 35.736 31.823 -0.083 0.000 1.017 182 V HN 0.688 8.716 8.190 -0.072 0.119 0.428 183 T N 1.321 115.891 114.554 0.027 0.000 2.770 183 T HA 0.454 4.813 4.350 0.015 0.000 0.281 183 T C 0.027 174.747 174.700 0.033 0.000 0.981 183 T CA -2.492 59.624 62.100 0.026 0.000 0.955 183 T CB -1.194 67.692 68.868 0.031 0.000 1.060 183 T HN 0.247 8.477 8.240 0.042 0.035 0.531 184 P HA -0.132 4.301 4.420 0.034 0.007 0.231 184 P C -0.070 177.256 177.300 0.044 0.000 1.158 184 P CA 2.368 65.488 63.100 0.033 0.000 0.763 184 P CB -0.196 31.518 31.700 0.024 0.000 0.805 185 D N -4.663 115.766 120.400 0.049 0.000 2.349 185 D HA -0.012 4.659 4.640 0.051 0.000 0.214 185 D C 0.110 176.460 176.300 0.083 0.000 1.063 185 D CA -0.477 53.557 54.000 0.057 0.000 0.847 185 D CB -0.101 40.729 40.800 0.048 0.000 0.933 185 D HN -0.124 8.203 8.370 0.044 0.070 0.513 186 G N -1.190 107.668 108.800 0.098 0.000 2.171 186 G HA2 -0.501 3.590 3.960 0.161 0.000 0.238 186 G HA3 -0.501 3.797 3.960 0.189 -0.225 0.238 186 G C -1.365 173.640 174.900 0.176 0.000 1.039 186 G CA 0.195 45.391 45.100 0.161 0.000 0.759 186 G HN 0.172 8.304 8.290 0.077 0.205 0.501 187 R N -1.765 118.804 120.500 0.115 0.000 2.294 187 R HA 0.294 4.719 4.340 0.142 0.000 0.319 187 R C -0.742 175.614 176.300 0.094 0.000 0.984 187 R CA -1.410 54.756 56.100 0.109 0.000 0.861 187 R CB 1.720 32.065 30.300 0.075 0.000 1.104 187 R HN -0.837 7.484 8.270 0.086 0.000 0.451 188 V N 5.712 125.693 119.914 0.111 0.000 2.521 188 V HA 0.120 4.490 4.120 0.111 -0.184 0.286 188 V C -0.435 175.687 176.094 0.046 0.000 1.034 188 V CA 1.445 63.792 62.300 0.078 0.000 1.045 188 V CB -0.106 31.726 31.823 0.015 0.000 0.974 188 V HN 0.575 8.852 8.190 0.146 0.000 0.480 189 D N 6.888 127.327 120.400 0.064 0.000 2.615 189 D HA 0.171 4.821 4.640 0.016 0.000 0.267 189 D C -1.879 174.451 176.300 0.049 0.000 1.236 189 D CA -1.036 52.986 54.000 0.037 0.000 0.839 189 D CB 3.836 44.653 40.800 0.028 0.000 1.380 189 D HN 0.654 8.983 8.370 0.111 0.108 0.433 190 N N -2.926 115.789 118.700 0.024 0.000 2.747 190 N HA -0.348 4.397 4.740 0.009 0.000 0.249 190 N C -1.285 174.246 175.510 0.034 0.000 1.107 190 N CA 1.054 54.116 53.050 0.020 0.000 0.707 190 N CB -1.223 37.271 38.487 0.012 0.000 1.054 190 N HN 0.310 8.698 8.380 0.013 0.000 0.555 191 V N -0.627 119.303 119.914 0.025 0.000 2.439 191 V HA 0.004 4.362 4.120 0.084 -0.188 0.271 191 V C 0.210 176.305 176.094 0.002 0.000 1.040 191 V CA 0.547 62.859 62.300 0.019 0.000 1.002 191 V CB -1.060 30.725 31.823 -0.064 0.000 1.000 191 V HN -0.041 8.136 8.190 0.007 0.017 0.477 192 Q N 7.573 127.383 119.800 0.017 0.000 2.304 192 Q HA 0.280 4.619 4.340 -0.002 0.000 0.270 192 Q C -1.521 174.488 176.000 0.014 0.000 1.035 192 Q CA -1.791 54.016 55.803 0.007 0.000 0.781 192 Q CB 4.022 32.764 28.738 0.006 0.000 1.261 192 Q HN 0.777 9.072 8.270 0.041 0.000 0.444 193 I N 4.628 125.203 120.570 0.009 0.000 2.421 193 I HA -0.267 3.920 4.170 0.029 0.000 0.291 193 I C 0.154 176.281 176.117 0.018 0.000 1.089 193 I CA 0.749 62.061 61.300 0.020 0.000 1.354 193 I CB -0.840 37.172 38.000 0.021 0.000 1.413 193 I HN 0.636 8.847 8.210 0.002 0.000 0.513 194 L N 8.680 129.916 121.223 0.022 0.000 2.131 194 L HA -0.149 4.197 4.340 0.010 0.000 0.206 194 L C 0.582 177.460 176.870 0.014 0.000 1.087 194 L CA 1.901 56.750 54.840 0.016 0.000 0.767 194 L CB 0.441 42.510 42.059 0.017 0.000 0.917 194 L HN 0.850 9.099 8.230 0.031 0.000 0.441 195 S N -5.262 110.449 115.700 0.018 0.000 2.547 195 S HA 0.212 4.687 4.470 0.009 0.000 0.270 195 S C -2.272 172.337 174.600 0.014 0.000 1.150 195 S CA -0.481 57.727 58.200 0.013 0.000 0.850 195 S CB 2.867 66.073 63.200 0.010 0.000 1.118 195 S HN -0.608 7.718 8.310 0.026 0.000 0.461 196 A N 0.733 123.554 122.820 0.002 0.000 2.610 196 A HA 0.442 4.977 4.320 -0.019 -0.226 0.291 196 A C -0.431 177.129 177.584 -0.039 0.000 1.086 196 A CA -1.003 51.024 52.037 -0.016 0.000 0.677 196 A CB 2.766 21.766 19.000 0.000 0.000 1.278 196 A HN 0.056 8.206 8.150 -0.000 0.000 0.414 197 K N -0.747 119.597 120.400 -0.094 0.000 1.963 197 K HA -0.062 4.226 4.320 -0.054 0.000 0.216 197 K C -1.437 175.140 176.600 -0.039 0.000 1.045 197 K CA 1.483 57.718 56.287 -0.086 0.000 0.954 197 K CB -1.697 30.710 32.500 -0.155 0.000 0.732 197 K HN 0.200 8.359 8.250 -0.151 0.000 0.442 198 P HA 0.208 4.641 4.420 0.021 0.000 0.301 198 P C -1.248 176.086 177.300 0.057 0.000 1.348 198 P CA -0.936 62.190 63.100 0.043 0.000 0.826 198 P CB 0.902 32.659 31.700 0.095 0.000 0.945 199 A N 6.395 129.230 122.820 0.026 0.000 1.885 199 A HA -0.433 3.897 4.320 0.018 0.000 0.215 199 A C 1.476 179.072 177.584 0.020 0.000 1.255 199 A CA 3.460 55.509 52.037 0.019 0.000 0.692 199 A CB -0.478 18.525 19.000 0.006 0.000 0.842 199 A HN 0.652 8.812 8.150 0.016 0.000 0.465 200 N N -2.520 116.179 118.700 -0.001 0.000 2.461 200 N HA -0.081 4.646 4.740 -0.022 0.000 0.188 200 N C 2.018 177.494 175.510 -0.058 0.000 1.134 200 N CA 1.735 54.770 53.050 -0.025 0.000 0.878 200 N CB -0.299 38.170 38.487 -0.030 0.000 0.972 200 N HN 0.268 8.647 8.380 -0.002 0.000 0.456 201 M N -0.995 118.581 119.600 -0.041 0.000 2.200 201 M HA -0.185 4.186 4.480 -0.182 0.000 0.265 201 M C 0.459 176.553 176.300 -0.344 0.000 1.066 201 M CA 2.221 57.437 55.300 -0.140 0.000 1.127 201 M CB -0.709 31.868 32.600 -0.038 0.000 1.379 201 M HN -0.228 7.995 8.290 0.010 0.073 0.420 202 F N -4.281 115.522 119.950 -0.244 0.000 2.680 202 F HA 0.022 4.275 4.527 -0.457 0.000 0.290 202 F C 1.827 177.492 175.800 -0.225 0.000 1.114 202 F CA 1.509 59.292 58.000 -0.362 0.000 1.333 202 F CB 1.346 40.055 39.000 -0.485 0.000 1.091 202 F HN -0.816 7.563 8.300 0.131 0.000 0.606 203 E N 0.404 120.618 120.200 0.023 0.000 2.114 203 E HA -0.525 3.844 4.350 0.032 0.000 0.199 203 E C 1.877 178.458 176.600 -0.031 0.000 1.008 203 E CA 3.946 60.349 56.400 0.005 0.000 0.810 203 E CB -0.393 29.305 29.700 -0.002 0.000 0.739 203 E HN -0.254 8.132 8.360 0.043 0.000 0.456 204 R N -1.751 118.708 120.500 -0.069 0.000 2.083 204 R HA -0.340 3.966 4.340 -0.055 0.000 0.237 204 R C 2.515 178.774 176.300 -0.070 0.000 1.137 204 R CA 3.419 59.474 56.100 -0.075 0.000 0.951 204 R CB -0.095 30.145 30.300 -0.099 0.000 0.851 204 R HN -0.507 7.695 8.270 -0.086 0.017 0.434 205 E N -1.687 118.454 120.200 -0.100 0.000 2.216 205 E HA -0.138 4.188 4.350 -0.040 0.000 0.192 205 E C 2.609 179.232 176.600 0.038 0.000 0.988 205 E CA 2.531 58.899 56.400 -0.054 0.000 0.834 205 E CB -0.611 29.016 29.700 -0.123 0.000 0.772 205 E HN -0.581 7.684 8.360 -0.157 0.000 0.479 206 V N 1.106 121.053 119.914 0.055 0.000 2.261 206 V HA -0.599 3.634 4.120 0.188 0.000 0.246 206 V C 1.622 177.690 176.094 -0.042 0.000 1.047 206 V CA 4.010 66.362 62.300 0.087 0.000 1.015 206 V CB -0.842 31.041 31.823 0.100 0.000 0.642 206 V HN 0.141 8.241 8.190 0.012 0.097 0.446 207 K N -0.836 119.531 120.400 -0.055 0.000 2.074 207 K HA -0.443 3.799 4.320 -0.131 0.000 0.209 207 K C 2.649 179.202 176.600 -0.078 0.000 1.048 207 K CA 3.700 59.936 56.287 -0.086 0.000 0.926 207 K CB -0.621 31.845 32.500 -0.057 0.000 0.713 207 K HN -0.037 8.193 8.250 -0.032 0.000 0.444 208 N N -1.849 116.828 118.700 -0.039 0.000 2.149 208 N HA -0.265 4.464 4.740 -0.018 0.000 0.188 208 N C 0.812 176.322 175.510 0.001 0.000 1.019 208 N CA 2.940 55.982 53.050 -0.014 0.000 0.857 208 N CB -0.067 38.421 38.487 0.003 0.000 0.997 208 N HN -0.596 7.758 8.380 -0.030 0.008 0.426 209 A N -1.235 121.589 122.820 0.007 0.000 1.897 209 A HA -0.185 4.214 4.320 0.132 0.000 0.215 209 A C 2.253 179.791 177.584 -0.077 0.000 1.181 209 A CA 2.390 54.466 52.037 0.066 0.000 0.620 209 A CB 0.095 19.195 19.000 0.166 0.000 0.821 209 A HN -0.529 7.512 8.150 0.004 0.112 0.443 210 M N -3.858 115.504 119.600 -0.396 0.000 2.267 210 M HA -0.291 3.295 4.480 -1.491 0.000 0.263 210 M C 1.315 177.455 176.300 -0.265 0.000 1.063 210 M CA 1.856 56.726 55.300 -0.717 0.000 1.090 210 M CB -1.009 31.195 32.600 -0.659 0.000 1.392 210 M HN -0.073 8.032 8.290 -0.307 0.000 0.422 211 R N -5.237 115.196 120.500 -0.111 0.000 2.280 211 R HA -0.187 4.136 4.340 -0.030 0.000 0.207 211 R C 1.879 178.209 176.300 0.050 0.000 1.043 211 R CA 1.383 57.470 56.100 -0.022 0.000 1.006 211 R CB 0.069 30.360 30.300 -0.015 0.000 0.885 211 R HN -0.707 7.461 8.270 -0.112 0.034 0.467 212 R N -3.278 117.288 120.500 0.109 0.000 2.404 212 R HA 0.100 4.508 4.340 0.114 0.000 0.237 212 R C -0.378 176.080 176.300 0.264 0.000 0.907 212 R CA -0.265 55.931 56.100 0.160 0.000 1.063 212 R CB 1.358 31.743 30.300 0.142 0.000 1.134 212 R HN -0.084 8.051 8.270 0.098 0.194 0.529 213 W N 1.219 122.513 121.300 -0.010 0.000 2.295 213 W HA -0.037 4.896 4.660 -0.023 -0.286 0.335 213 W C -0.287 176.279 176.519 0.078 0.000 1.351 213 W CA 0.155 57.504 57.345 0.008 0.000 1.273 213 W CB -0.049 29.403 29.460 -0.012 0.000 1.214 213 W HN -0.730 7.578 8.180 0.408 0.116 0.563 214 R N 2.188 122.785 120.500 0.162 0.000 2.437 214 R HA 0.342 4.816 4.340 0.223 0.000 0.310 214 R C -1.705 174.619 176.300 0.039 0.000 0.955 214 R CA -1.919 54.260 56.100 0.131 0.000 0.851 214 R CB 3.142 33.463 30.300 0.035 0.000 1.161 214 R HN -0.264 7.995 8.270 -0.019 0.000 0.446 215 Y N 3.430 123.773 120.300 0.071 0.000 2.429 215 Y HA 0.530 5.277 4.550 0.045 -0.169 0.342 215 Y C 0.624 176.554 175.900 0.051 0.000 1.004 215 Y CA -1.792 56.350 58.100 0.071 0.000 1.075 215 Y CB 3.407 41.946 38.460 0.131 0.000 1.214 215 Y HN 0.221 8.732 8.280 0.384 0.000 0.455 216 E N 3.846 124.129 120.200 0.138 0.000 2.585 216 E HA -0.044 4.341 4.350 0.060 0.000 0.252 216 E C -1.675 174.992 176.600 0.113 0.000 0.981 216 E CA -0.266 56.189 56.400 0.091 0.000 0.943 216 E CB -0.188 29.547 29.700 0.058 0.000 0.923 216 E HN 0.464 8.767 8.360 0.079 0.104 0.486 217 P HA -0.349 4.194 4.420 0.084 -0.073 0.270 217 P C 0.422 177.757 177.300 0.058 0.000 1.223 217 P CA 0.406 63.549 63.100 0.072 0.000 0.785 217 P CB 0.289 32.021 31.700 0.055 0.000 0.923 218 G N -0.197 108.634 108.800 0.051 0.000 2.194 218 G HA2 -0.388 3.593 3.960 0.034 0.000 0.236 218 G HA3 -0.388 3.595 3.960 0.038 0.000 0.236 218 G C -0.974 173.952 174.900 0.043 0.000 0.987 218 G CA 0.018 45.143 45.100 0.041 0.000 0.635 218 G HN 0.701 8.916 8.290 0.052 0.106 0.520 219 K N 0.489 120.923 120.400 0.057 0.000 2.613 219 K HA 0.532 4.877 4.320 0.041 0.000 0.248 219 K C -2.952 173.680 176.600 0.053 0.000 0.959 219 K CA -3.467 52.853 56.287 0.056 0.000 0.855 219 K CB 2.443 34.988 32.500 0.076 0.000 1.143 219 K HN -0.594 7.624 8.250 0.070 0.073 0.437 220 P HA 0.276 4.933 4.420 0.013 -0.230 0.284 220 P C -0.705 176.588 177.300 -0.011 0.000 1.258 220 P CA -1.675 61.431 63.100 0.010 0.000 0.824 220 P CB 1.064 32.767 31.700 0.006 0.000 1.038 221 G N 0.376 109.150 108.800 -0.043 0.000 2.591 221 G HA2 0.323 4.247 3.960 -0.061 0.000 0.306 221 G HA3 0.323 4.211 3.960 -0.120 0.000 0.306 221 G C -2.009 172.825 174.900 -0.110 0.000 1.334 221 G CA -0.611 44.439 45.100 -0.084 0.000 0.981 221 G HN 0.496 8.634 8.290 -0.042 0.127 0.491 222 S N 3.376 119.007 115.700 -0.114 0.000 2.672 222 S HA 0.451 5.080 4.470 -0.120 -0.231 0.291 222 S C 0.285 174.803 174.600 -0.137 0.000 1.145 222 S CA -0.982 57.151 58.200 -0.112 0.000 1.013 222 S CB 2.560 65.720 63.200 -0.067 0.000 1.017 222 S HN 0.214 8.463 8.310 -0.102 0.000 0.487 223 G N 4.007 112.703 108.800 -0.172 0.000 2.370 223 G HA2 -0.303 3.568 3.960 -0.148 0.000 0.268 223 G HA3 -0.303 3.588 3.960 -0.117 0.000 0.268 223 G C -0.734 174.026 174.900 -0.234 0.000 1.122 223 G CA 0.288 45.289 45.100 -0.165 0.000 0.963 223 G HN 1.010 9.652 8.290 -0.182 -0.461 0.500 224 I N 0.435 120.745 120.570 -0.435 0.000 2.306 224 I HA 0.196 4.171 4.170 -0.325 0.000 0.288 224 I C -1.319 174.498 176.117 -0.501 0.000 1.036 224 I CA -0.671 60.283 61.300 -0.577 0.000 1.221 224 I CB 0.449 37.796 38.000 -1.089 0.000 1.385 224 I HN 0.107 8.012 8.210 -0.509 0.000 0.472 225 V N 9.162 128.974 119.914 -0.171 0.000 2.435 225 V HA 0.830 5.158 4.120 0.019 -0.197 0.290 225 V C -1.014 175.148 176.094 0.114 0.000 1.030 225 V CA -2.449 59.845 62.300 -0.009 0.000 0.881 225 V CB 1.707 33.528 31.823 -0.005 0.000 0.983 225 V HN 0.181 8.293 8.190 -0.130 0.000 0.445 226 V N 3.191 123.239 119.914 0.224 0.000 3.155 226 V HA 0.643 4.976 4.120 0.202 -0.092 0.313 226 V C -2.744 173.459 176.094 0.183 0.000 1.162 226 V CA -3.520 58.935 62.300 0.259 0.000 1.048 226 V CB 3.467 35.566 31.823 0.461 0.000 1.092 226 V HN 0.927 9.259 8.190 0.236 0.000 0.447 227 N N 0.271 119.064 118.700 0.155 0.000 2.346 227 N HA 0.662 5.666 4.740 0.106 -0.200 0.289 227 N C -1.039 174.524 175.510 0.089 0.000 1.027 227 N CA -0.554 52.560 53.050 0.106 0.000 0.864 227 N CB 3.266 41.795 38.487 0.070 0.000 1.370 227 N HN -0.432 8.047 8.380 0.164 0.000 0.481 228 I N 5.688 126.304 120.570 0.076 0.000 2.339 228 I HA 0.561 4.893 4.170 -0.055 -0.195 0.290 228 I C -1.392 174.666 176.117 -0.098 0.000 0.994 228 I CA -1.005 60.271 61.300 -0.039 0.000 1.191 228 I CB 1.348 39.314 38.000 -0.056 0.000 1.343 228 I HN 1.076 9.242 8.210 0.108 0.109 0.458 229 L N 6.507 127.629 121.223 -0.169 0.000 2.272 229 L HA 0.329 4.670 4.340 0.000 0.000 0.284 229 L C -0.908 175.883 176.870 -0.130 0.000 1.045 229 L CA -1.703 53.088 54.840 -0.083 0.000 0.842 229 L CB -1.710 40.328 42.059 -0.034 0.000 1.224 229 L HN 1.006 9.017 8.230 -0.176 0.113 0.430 230 F N 5.880 125.881 119.950 0.085 0.000 2.368 230 F HA 0.282 5.210 4.527 0.362 -0.185 0.362 230 F C -0.087 175.920 175.800 0.344 0.000 1.137 230 F CA -0.918 57.262 58.000 0.300 0.000 1.161 230 F CB -0.089 39.100 39.000 0.315 0.000 1.265 230 F HN 1.073 9.446 8.300 0.286 0.099 0.530 231 K N 2.912 123.530 120.400 0.363 0.000 2.144 231 K HA 0.269 4.707 4.320 0.197 0.000 0.270 231 K C 0.915 177.613 176.600 0.164 0.000 1.005 231 K CA -2.316 54.094 56.287 0.204 0.000 0.932 231 K CB 0.896 33.440 32.500 0.074 0.000 1.021 231 K HN 0.330 8.738 8.250 0.264 0.000 0.462 232 I N 2.418 123.078 120.570 0.150 0.000 2.399 232 I HA -0.475 3.896 4.170 0.336 0.000 0.254 232 I C 0.483 176.578 176.117 -0.037 0.000 1.146 232 I CA 2.707 64.094 61.300 0.145 0.000 1.412 232 I CB 0.143 38.209 38.000 0.112 0.000 1.076 232 I HN -0.009 8.424 8.210 0.127 -0.148 0.432 233 N N -3.170 115.478 118.700 -0.087 0.000 2.512 233 N HA -0.218 4.472 4.740 -0.083 0.000 0.183 233 N C 0.684 176.035 175.510 -0.266 0.000 1.073 233 N CA 0.905 53.881 53.050 -0.124 0.000 0.911 233 N CB 0.233 38.678 38.487 -0.071 0.000 0.964 233 N HN 0.033 8.354 8.380 -0.040 0.035 0.447 234 G N -0.328 108.131 108.800 -0.567 0.000 2.141 234 G HA2 -0.237 2.428 3.960 -2.160 0.000 0.195 234 G HA3 -0.237 3.389 3.960 -0.558 0.000 0.195 234 G C -0.644 174.029 174.900 -0.379 0.000 1.012 234 G CA 0.006 44.578 45.100 -0.880 0.000 0.696 234 G HN 0.345 8.111 8.290 -0.544 0.198 0.508 235 T N -2.199 112.233 114.554 -0.204 0.000 2.948 235 T HA 0.341 4.675 4.350 -0.027 0.000 0.285 235 T C -1.707 173.025 174.700 0.053 0.000 1.019 235 T CA -1.838 60.238 62.100 -0.040 0.000 1.013 235 T CB 2.034 70.880 68.868 -0.037 0.000 1.117 235 T HN -0.656 7.449 8.240 -0.224 0.000 0.533 236 T N -2.960 111.600 114.554 0.010 0.000 2.952 236 T HA 0.600 5.050 4.350 -0.157 -0.194 0.305 236 T C -1.045 173.590 174.700 -0.108 0.000 1.064 236 T CA -1.298 60.749 62.100 -0.087 0.000 1.008 236 T CB 3.148 71.978 68.868 -0.064 0.000 1.078 236 T HN -0.103 8.134 8.240 -0.004 0.000 0.459 237 E N 4.135 124.237 120.200 -0.164 0.000 2.366 237 E HA 0.246 4.550 4.350 -0.076 0.000 0.278 237 E C -2.876 173.669 176.600 -0.092 0.000 0.923 237 E CA -0.932 55.410 56.400 -0.097 0.000 0.761 237 E CB 3.442 33.106 29.700 -0.059 0.000 1.231 237 E HN 0.237 8.435 8.360 -0.270 0.000 0.443 238 I N 4.071 124.621 120.570 -0.034 0.000 2.465 238 I HA 0.571 4.952 4.170 0.039 -0.188 0.291 238 I C -0.335 175.809 176.117 0.045 0.000 1.014 238 I CA -1.260 60.064 61.300 0.039 0.000 1.093 238 I CB 2.434 40.511 38.000 0.128 0.000 1.267 238 I HN 0.350 8.535 8.210 -0.042 0.000 0.431 239 Q N 0.000 119.845 119.800 0.074 0.000 2.315 239 Q HA 0.000 4.365 4.340 0.041 0.000 0.214 239 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 239 Q CB 0.000 28.774 28.738 0.061 0.000 1.108 239 Q HN 0.000 8.200 8.270 0.088 0.123 0.481