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 3kz5_1_A DATA FIRST_RESID 275 DATA SEQUENCE SSRHQFAPGA TVLYKGDKMV LNLDXRSRVP TECIEKIEAI LKELEKPA 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 275 S HA 0.000 nan 4.470 nan 0.000 0.327 275 S C 0.000 174.642 174.600 0.070 0.000 1.055 275 S CA 0.000 58.235 58.200 0.058 0.000 1.107 275 S CB 0.000 63.224 63.200 0.040 0.000 0.593 276 S N 2.768 118.536 115.700 0.112 0.000 2.543 276 S HA 0.750 5.218 4.470 -0.004 0.000 0.271 276 S C -1.554 173.142 174.600 0.159 0.000 1.148 276 S CA -0.662 57.616 58.200 0.130 0.000 0.914 276 S CB 1.127 64.415 63.200 0.147 0.000 1.096 276 S HN 0.744 nan 8.310 nan 0.000 0.471 277 R N 1.782 122.348 120.500 0.110 0.000 2.750 277 R HA 0.602 4.940 4.340 -0.004 0.000 0.281 277 R C -1.498 174.859 176.300 0.094 0.000 0.972 277 R CA -0.888 55.257 56.100 0.075 0.000 0.912 277 R CB 1.858 32.167 30.300 0.016 0.000 1.187 277 R HN 0.784 nan 8.270 nan 0.000 0.464 278 H N 0.432 119.442 119.070 -0.099 0.000 2.974 278 H HA 0.172 4.726 4.556 -0.004 0.000 0.366 278 H C -1.680 173.463 175.328 -0.309 0.000 1.155 278 H CA -0.539 55.378 56.048 -0.218 0.000 1.186 278 H CB 2.019 31.592 29.762 -0.315 0.000 1.799 278 H HN 0.477 nan 8.280 nan 0.000 0.541 279 Q N 5.067 124.382 119.800 -0.809 0.000 2.341 279 Q HA 0.248 4.586 4.340 -0.004 0.000 0.268 279 Q C -0.432 175.195 176.000 -0.622 0.000 1.013 279 Q CA -0.632 54.876 55.803 -0.492 0.000 0.798 279 Q CB 0.690 29.274 28.738 -0.257 0.000 1.253 279 Q HN 0.697 nan 8.270 nan 0.000 0.457 280 F N 2.246 122.145 119.950 -0.085 0.000 2.128 280 F HA 0.202 4.731 4.527 0.002 0.000 0.295 280 F C 1.097 176.891 175.800 -0.011 0.000 1.100 280 F CA 0.987 59.011 58.000 0.040 0.000 1.260 280 F CB 0.336 39.405 39.000 0.114 0.000 1.009 280 F HN 0.604 nan 8.300 nan 0.000 0.476 281 A N -1.764 121.163 122.820 0.177 0.000 2.599 281 A HA 0.587 4.905 4.320 -0.004 0.000 0.290 281 A C -2.760 174.855 177.584 0.053 0.000 1.101 281 A CA -1.510 50.579 52.037 0.087 0.000 0.674 281 A CB 0.159 19.216 19.000 0.096 0.000 1.277 281 A HN -0.236 nan 8.150 nan 0.000 0.419 282 P HA 0.328 nan 4.420 nan 0.000 0.264 282 P C 0.952 178.268 177.300 0.027 0.000 1.193 282 P CA 2.312 65.421 63.100 0.016 0.000 0.763 282 P CB 0.569 32.274 31.700 0.009 0.000 0.810 283 G N 2.113 110.928 108.800 0.024 0.000 2.162 283 G HA2 -0.089 3.868 3.960 -0.004 0.000 0.260 283 G HA3 -0.089 3.868 3.960 -0.004 0.000 0.260 283 G C 0.215 175.144 174.900 0.048 0.000 0.976 283 G CA 0.015 45.132 45.100 0.028 0.000 0.655 283 G HN 0.879 nan 8.290 nan 0.000 0.533 284 A N 0.151 123.022 122.820 0.085 0.000 2.651 284 A HA 0.833 5.151 4.320 -0.004 0.000 0.290 284 A C 0.048 177.784 177.584 0.254 0.000 1.185 284 A CA 0.774 52.904 52.037 0.154 0.000 0.746 284 A CB 0.795 19.892 19.000 0.161 0.000 1.213 284 A HN 1.722 nan 8.150 nan 0.000 0.429 285 T N -1.623 113.037 114.554 0.177 0.000 2.916 285 T HA 0.818 5.166 4.350 -0.004 0.000 0.292 285 T C -0.871 173.896 174.700 0.112 0.000 1.055 285 T CA -0.827 61.340 62.100 0.113 0.000 1.009 285 T CB 1.706 70.582 68.868 0.015 0.000 1.118 285 T HN 1.541 nan 8.240 nan 0.000 0.497 286 V N 1.552 121.483 119.914 0.028 0.000 2.971 286 V HA 0.815 4.933 4.120 -0.004 0.000 0.309 286 V C -1.907 174.076 176.094 -0.184 0.000 1.130 286 V CA -1.098 61.148 62.300 -0.090 0.000 0.964 286 V CB 1.958 33.707 31.823 -0.123 0.000 1.029 286 V HN 1.112 nan 8.190 nan 0.000 0.427 287 L N 6.485 127.562 121.223 -0.244 0.000 2.356 287 L HA 0.707 5.044 4.340 -0.004 0.000 0.277 287 L C -1.709 175.009 176.870 -0.254 0.000 0.996 287 L CA -0.055 54.689 54.840 -0.161 0.000 0.822 287 L CB 1.626 43.643 42.059 -0.070 0.000 1.256 287 L HN 0.666 nan 8.230 nan 0.000 0.413 288 Y N 4.081 124.399 120.300 0.029 0.000 2.377 288 Y HA 0.653 5.199 4.550 -0.006 0.000 0.339 288 Y C -0.050 175.860 175.900 0.016 0.000 1.011 288 Y CA -0.518 57.597 58.100 0.024 0.000 1.093 288 Y CB 1.868 40.339 38.460 0.019 0.000 1.201 288 Y HN 0.521 nan 8.280 nan 0.000 0.455 289 K N 2.467 122.969 120.400 0.170 0.000 2.690 289 K HA 0.451 4.769 4.320 -0.004 0.000 0.264 289 K C 0.164 176.812 176.600 0.080 0.000 1.040 289 K CA 0.345 56.690 56.287 0.097 0.000 0.946 289 K CB 0.717 33.253 32.500 0.060 0.000 1.268 289 K HN 0.901 nan 8.250 nan 0.000 0.473 290 G N 3.628 112.468 108.800 0.066 0.000 2.591 290 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.298 290 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.298 290 G C 0.254 175.189 174.900 0.058 0.000 1.195 290 G CA 0.543 45.671 45.100 0.047 0.000 0.989 290 G HN 0.677 nan 8.290 nan 0.000 0.551 291 D N 1.771 122.201 120.400 0.050 0.000 2.340 291 D HA 0.149 4.787 4.640 -0.004 0.000 0.220 291 D C 0.961 177.304 176.300 0.071 0.000 1.039 291 D CA 0.593 54.626 54.000 0.054 0.000 0.866 291 D CB 0.155 40.977 40.800 0.036 0.000 0.913 291 D HN 0.276 nan 8.370 nan 0.000 0.523 292 K N 0.691 121.134 120.400 0.073 0.000 2.118 292 K HA 0.404 4.722 4.320 -0.004 0.000 0.267 292 K C -0.007 176.644 176.600 0.084 0.000 0.991 292 K CA -0.338 55.987 56.287 0.064 0.000 0.916 292 K CB 2.298 34.821 32.500 0.039 0.000 1.041 292 K HN 0.040 nan 8.250 nan 0.000 0.455 293 M N 2.112 121.739 119.600 0.044 0.000 2.263 293 M HA 0.277 4.755 4.480 -0.004 0.000 0.295 293 M C -1.739 174.521 176.300 -0.067 0.000 1.028 293 M CA -0.807 54.473 55.300 -0.033 0.000 0.921 293 M CB 1.727 34.341 32.600 0.024 0.000 1.601 293 M HN 0.212 nan 8.290 nan 0.000 0.440 294 V N 5.594 125.438 119.914 -0.117 0.000 2.407 294 V HA 0.505 4.623 4.120 -0.004 0.000 0.291 294 V C -1.016 175.027 176.094 -0.085 0.000 1.018 294 V CA -0.744 61.512 62.300 -0.073 0.000 0.842 294 V CB 1.520 33.314 31.823 -0.048 0.000 0.996 294 V HN 0.797 nan 8.190 nan 0.000 0.426 295 L N 5.132 126.327 121.223 -0.048 0.000 2.307 295 L HA 0.659 4.997 4.340 -0.004 0.000 0.284 295 L C -0.442 176.427 176.870 -0.002 0.000 1.023 295 L CA 0.091 54.920 54.840 -0.018 0.000 0.810 295 L CB 1.625 43.678 42.059 -0.009 0.000 1.231 295 L HN 0.630 nan 8.230 nan 0.000 0.423 296 N N 4.972 123.681 118.700 0.015 0.000 2.417 296 N HA 0.681 5.418 4.740 -0.004 0.000 0.274 296 N C -1.531 173.994 175.510 0.025 0.000 0.987 296 N CA -0.279 52.778 53.050 0.013 0.000 0.912 296 N CB 1.456 39.948 38.487 0.009 0.000 1.177 296 N HN 0.509 nan 8.380 nan 0.000 0.490 297 L N 1.070 122.301 121.223 0.013 0.000 2.365 297 L HA 0.560 4.898 4.340 -0.004 0.000 0.273 297 L C -0.368 176.507 176.870 0.007 0.000 1.000 297 L CA -0.928 53.919 54.840 0.012 0.000 0.819 297 L CB 1.853 43.911 42.059 -0.002 0.000 1.284 297 L HN 0.460 nan 8.230 nan 0.000 0.418 301 S N 0.213 115.913 115.700 0.001 0.000 2.558 301 S HA 0.138 4.606 4.470 -0.004 0.000 0.217 301 S C 1.529 176.130 174.600 0.003 0.000 0.975 301 S CA 0.138 58.339 58.200 0.001 0.000 0.912 301 S CB 0.244 63.444 63.200 0.001 0.000 0.776 301 S HN 0.217 nan 8.310 nan 0.000 0.526 302 R N -0.174 120.328 120.500 0.004 0.000 2.412 302 R HA 0.360 4.698 4.340 -0.004 0.000 0.212 302 R C -0.580 175.725 176.300 0.007 0.000 0.878 302 R CA 0.129 56.233 56.100 0.007 0.000 1.022 302 R CB 0.737 31.043 30.300 0.010 0.000 1.265 302 R HN 0.239 nan 8.270 nan 0.000 0.620 303 V N 4.519 124.435 119.914 0.004 0.000 2.465 303 V HA 0.236 4.354 4.120 -0.004 0.000 0.279 303 V C -2.092 173.999 176.094 -0.005 0.000 1.045 303 V CA -2.005 60.294 62.300 -0.001 0.000 0.938 303 V CB 1.374 33.193 31.823 -0.007 0.000 0.986 303 V HN 0.062 nan 8.190 nan 0.000 0.467 304 P HA 0.079 nan 4.420 nan 0.000 0.266 304 P C 0.956 178.250 177.300 -0.011 0.000 1.195 304 P CA 0.125 63.221 63.100 -0.007 0.000 0.768 304 P CB 0.588 32.283 31.700 -0.008 0.000 0.838 305 T N 1.283 115.832 114.554 -0.008 0.000 2.699 305 T HA -0.227 4.121 4.350 -0.004 0.000 0.268 305 T C 1.549 176.242 174.700 -0.012 0.000 1.036 305 T CA 1.923 64.017 62.100 -0.009 0.000 1.147 305 T CB -0.402 68.462 68.868 -0.007 0.000 0.862 305 T HN 0.637 nan 8.240 nan 0.000 0.446 306 E N -0.123 120.070 120.200 -0.012 0.000 2.118 306 E HA -0.212 4.136 4.350 -0.004 0.000 0.195 306 E C 2.506 179.094 176.600 -0.019 0.000 0.992 306 E CA 1.414 57.806 56.400 -0.013 0.000 0.804 306 E CB -0.352 29.341 29.700 -0.012 0.000 0.741 306 E HN 0.561 nan 8.360 nan 0.000 0.458 307 C N 0.477 119.763 119.300 -0.023 0.000 2.432 307 C HA -0.113 4.345 4.460 -0.004 0.000 0.277 307 C C 2.544 177.513 174.990 -0.035 0.000 1.249 307 C CA 0.529 59.526 59.018 -0.034 0.000 1.725 307 C CB -1.049 26.667 27.740 -0.040 0.000 2.028 307 C HN 0.528 nan 8.230 nan 0.000 0.477 308 I N 1.150 121.704 120.570 -0.027 0.000 2.226 308 I HA -0.137 4.030 4.170 -0.004 0.000 0.245 308 I C 2.514 178.619 176.117 -0.021 0.000 1.100 308 I CA 1.754 63.039 61.300 -0.024 0.000 1.374 308 I CB -1.696 36.294 38.000 -0.018 0.000 1.057 308 I HN 0.544 nan 8.210 nan 0.000 0.413 309 E N 0.808 120.997 120.200 -0.018 0.000 2.077 309 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 309 E C 2.164 178.755 176.600 -0.016 0.000 0.989 309 E CA 1.102 57.493 56.400 -0.015 0.000 0.800 309 E CB -0.079 29.614 29.700 -0.012 0.000 0.746 309 E HN 0.476 nan 8.360 nan 0.000 0.452 310 K N 0.510 120.898 120.400 -0.020 0.000 2.057 310 K HA -0.120 4.198 4.320 -0.004 0.000 0.207 310 K C 2.175 178.762 176.600 -0.023 0.000 1.049 310 K CA 1.024 57.299 56.287 -0.021 0.000 0.931 310 K CB -0.125 32.360 32.500 -0.024 0.000 0.714 310 K HN 0.133 nan 8.250 nan 0.000 0.440 311 I N 1.278 121.831 120.570 -0.028 0.000 2.252 311 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 311 I C 2.137 178.243 176.117 -0.020 0.000 1.102 311 I CA 1.336 62.619 61.300 -0.029 0.000 1.385 311 I CB -0.192 37.786 38.000 -0.038 0.000 1.064 311 I HN 0.204 nan 8.210 nan 0.000 0.414 312 E N 0.811 121.000 120.200 -0.017 0.000 2.110 312 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 312 E C 2.320 178.914 176.600 -0.010 0.000 0.988 312 E CA 1.267 57.659 56.400 -0.012 0.000 0.804 312 E CB -0.155 29.538 29.700 -0.011 0.000 0.745 312 E HN 0.528 nan 8.360 nan 0.000 0.458 313 A N 0.984 123.797 122.820 -0.011 0.000 1.898 313 A HA -0.144 4.174 4.320 -0.004 0.000 0.216 313 A C 2.132 179.712 177.584 -0.008 0.000 1.181 313 A CA 0.914 52.946 52.037 -0.009 0.000 0.620 313 A CB -0.466 18.529 19.000 -0.009 0.000 0.819 313 A HN 0.127 nan 8.150 nan 0.000 0.442 314 I N -0.260 120.305 120.570 -0.010 0.000 2.226 314 I HA -0.265 3.902 4.170 -0.004 0.000 0.245 314 I C 2.309 178.423 176.117 -0.005 0.000 1.100 314 I CA 1.085 62.380 61.300 -0.008 0.000 1.374 314 I CB -0.263 37.731 38.000 -0.010 0.000 1.057 314 I HN 0.291 nan 8.210 nan 0.000 0.413 315 L N 0.368 121.587 121.223 -0.006 0.000 2.056 315 L HA -0.216 4.122 4.340 -0.004 0.000 0.207 315 L C 2.581 179.449 176.870 -0.003 0.000 1.078 315 L CA 1.316 56.153 54.840 -0.004 0.000 0.749 315 L CB -0.602 41.454 42.059 -0.005 0.000 0.901 315 L HN 0.192 nan 8.230 nan 0.000 0.433 316 K N 0.651 121.049 120.400 -0.004 0.000 2.103 316 K HA -0.222 4.096 4.320 -0.004 0.000 0.207 316 K C 1.857 178.455 176.600 -0.002 0.000 1.048 316 K CA 1.476 57.761 56.287 -0.003 0.000 0.930 316 K CB 0.012 32.510 32.500 -0.004 0.000 0.716 316 K HN 0.343 nan 8.250 nan 0.000 0.444 317 E N 0.458 120.657 120.200 -0.002 0.000 2.209 317 E HA -0.186 4.162 4.350 -0.004 0.000 0.196 317 E C 1.741 178.341 176.600 -0.000 0.000 0.993 317 E CA 0.967 57.366 56.400 -0.001 0.000 0.819 317 E CB -0.071 29.628 29.700 -0.002 0.000 0.745 317 E HN 0.385 nan 8.360 nan 0.000 0.477 318 L N 0.623 121.847 121.223 0.000 0.000 2.465 318 L HA -0.091 4.247 4.340 -0.004 0.000 0.224 318 L C 1.838 178.709 176.870 0.001 0.000 1.145 318 L CA 0.635 55.475 54.840 0.001 0.000 0.834 318 L CB -0.264 41.797 42.059 0.002 0.000 0.944 318 L HN 0.083 nan 8.230 nan 0.000 0.451 319 E N 1.357 121.557 120.200 0.000 0.000 2.347 319 E HA -0.124 4.224 4.350 -0.004 0.000 0.196 319 E C 0.420 177.020 176.600 0.000 0.000 1.008 319 E CA 0.575 56.975 56.400 0.000 0.000 0.852 319 E CB 0.130 29.830 29.700 -0.000 0.000 0.783 319 E HN 0.514 nan 8.360 nan 0.000 0.505 320 K N 1.656 122.057 120.400 0.000 0.000 2.606 320 K HA 0.313 4.631 4.320 -0.004 0.000 0.196 320 K C -2.640 173.960 176.600 0.001 0.000 1.048 320 K CA -1.488 54.799 56.287 0.000 0.000 1.017 320 K CB 0.768 33.267 32.500 -0.000 0.000 1.413 320 K HN -0.174 nan 8.250 nan 0.000 0.568 321 P HA 0.117 nan 4.420 nan 0.000 0.274 321 P C -0.385 176.916 177.300 0.001 0.000 1.231 321 P CA -0.335 62.766 63.100 0.002 0.000 0.790 321 P CB 1.305 33.006 31.700 0.002 0.000 0.951 322 A N 0.000 122.821 122.820 0.001 0.000 2.254 322 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 322 A CA 0.000 52.038 52.037 0.001 0.000 0.836 322 A CB 0.000 19.001 19.000 0.001 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486