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 3h7x_1_C DATA FIRST_RESID 304 DATA SEQUENCE TLKTANSYTD VTVSNSTKKA IRESNQYTDH KFHQLDNRLD KLDTRVDKGL DATA SEQUENCE A 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 304 T HA 0.000 nan 4.350 nan 0.000 0.228 304 T C 0.000 174.703 174.700 0.004 0.000 1.109 304 T CA 0.000 62.101 62.100 0.002 0.000 1.349 304 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 305 L N 0.806 122.033 121.223 0.007 0.000 2.042 305 L HA -0.015 4.324 4.340 -0.002 0.000 0.210 305 L C 2.722 179.604 176.870 0.019 0.000 1.076 305 L CA 1.586 56.434 54.840 0.012 0.000 0.749 305 L CB -0.230 41.836 42.059 0.011 0.000 0.893 305 L HN 0.323 nan 8.230 nan 0.000 0.432 306 K N -0.608 119.802 120.400 0.016 0.000 2.059 306 K HA -0.229 4.090 4.320 -0.002 0.000 0.212 306 K C 2.071 178.689 176.600 0.030 0.000 1.050 306 K CA 2.201 58.500 56.287 0.020 0.000 0.927 306 K CB -0.447 32.062 32.500 0.015 0.000 0.714 306 K HN 0.343 nan 8.250 nan 0.000 0.447 307 T N 0.463 115.032 114.554 0.025 0.000 2.904 307 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 307 T C 1.818 176.552 174.700 0.055 0.000 1.059 307 T CA 1.087 63.207 62.100 0.034 0.000 1.137 307 T CB -0.043 68.832 68.868 0.012 0.000 0.879 307 T HN 0.334 nan 8.240 nan 0.000 0.467 308 A N 2.216 125.062 122.820 0.043 0.000 1.872 308 A HA -0.070 4.248 4.320 -0.002 0.000 0.214 308 A C 2.220 179.871 177.584 0.112 0.000 1.187 308 A CA 1.272 53.348 52.037 0.065 0.000 0.614 308 A CB -0.648 18.372 19.000 0.033 0.000 0.826 308 A HN 0.337 nan 8.150 nan 0.000 0.442 309 N N 0.280 119.022 118.700 0.070 0.000 2.137 309 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 309 N C 1.944 177.490 175.510 0.060 0.000 1.017 309 N CA 1.764 54.849 53.050 0.057 0.000 0.859 309 N CB -0.357 38.151 38.487 0.034 0.000 1.002 309 N HN 0.535 nan 8.380 nan 0.000 0.428 310 S N -1.121 114.622 115.700 0.071 0.000 2.496 310 S HA -0.059 4.410 4.470 -0.002 0.000 0.224 310 S C 1.869 176.522 174.600 0.089 0.000 0.996 310 S CA 0.003 58.239 58.200 0.060 0.000 0.927 310 S CB -0.271 62.960 63.200 0.052 0.000 0.774 310 S HN 0.439 nan 8.310 nan 0.000 0.524 311 Y N 2.162 122.461 120.300 -0.002 0.000 2.286 311 Y HA 0.059 4.603 4.550 -0.010 0.000 0.293 311 Y C 2.411 178.310 175.900 -0.002 0.000 1.124 311 Y CA 1.838 59.937 58.100 -0.002 0.000 1.178 311 Y CB -0.800 37.658 38.460 -0.002 0.000 1.010 311 Y HN 0.254 nan 8.280 nan 0.000 0.536 312 T N 0.569 115.151 114.554 0.047 0.000 2.652 312 T HA -0.206 4.143 4.350 -0.002 0.000 0.267 312 T C 1.344 175.987 174.700 -0.095 0.000 1.039 312 T CA 1.911 63.992 62.100 -0.031 0.000 1.153 312 T CB -0.424 68.469 68.868 0.043 0.000 0.863 312 T HN 0.382 nan 8.240 nan 0.000 0.428 313 D N 0.354 120.723 120.400 -0.052 0.000 2.149 313 D HA -0.051 4.588 4.640 -0.002 0.000 0.198 313 D C 2.151 178.400 176.300 -0.084 0.000 0.990 313 D CA 0.567 54.536 54.000 -0.051 0.000 0.839 313 D CB -0.452 40.334 40.800 -0.024 0.000 0.948 313 D HN 0.184 nan 8.370 nan 0.000 0.460 314 V N 0.572 120.411 119.914 -0.125 0.000 2.407 314 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 314 V C 2.288 178.267 176.094 -0.192 0.000 1.041 314 V CA 1.747 63.966 62.300 -0.135 0.000 1.040 314 V CB -0.247 31.498 31.823 -0.130 0.000 0.671 314 V HN 0.219 nan 8.190 nan 0.000 0.455 315 T N -0.427 113.936 114.554 -0.318 0.000 2.777 315 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 315 T C 1.902 176.504 174.700 -0.164 0.000 1.040 315 T CA 1.582 63.497 62.100 -0.309 0.000 1.141 315 T CB -0.180 68.392 68.868 -0.494 0.000 0.868 315 T HN 0.267 nan 8.240 nan 0.000 0.444 316 V N 1.559 121.395 119.914 -0.131 0.000 2.261 316 V HA -0.178 3.940 4.120 -0.002 0.000 0.246 316 V C 2.766 178.823 176.094 -0.063 0.000 1.047 316 V CA 1.847 64.100 62.300 -0.077 0.000 1.015 316 V CB -0.853 30.937 31.823 -0.055 0.000 0.642 316 V HN 0.425 nan 8.190 nan 0.000 0.446 317 S N 0.351 116.012 115.700 -0.064 0.000 2.383 317 S HA -0.196 4.273 4.470 -0.002 0.000 0.229 317 S C 1.855 176.426 174.600 -0.048 0.000 1.030 317 S CA 1.528 59.699 58.200 -0.049 0.000 1.002 317 S CB -0.457 62.717 63.200 -0.044 0.000 0.829 317 S HN 0.608 nan 8.310 nan 0.000 0.467 318 N N 0.919 119.581 118.700 -0.062 0.000 2.244 318 N HA -0.020 4.719 4.740 -0.002 0.000 0.183 318 N C 1.826 177.310 175.510 -0.044 0.000 1.016 318 N CA 1.049 54.067 53.050 -0.053 0.000 0.866 318 N CB -0.483 37.965 38.487 -0.064 0.000 0.980 318 N HN 0.405 nan 8.380 nan 0.000 0.430 319 S N -0.477 115.193 115.700 -0.050 0.000 2.436 319 S HA -0.024 4.445 4.470 -0.002 0.000 0.228 319 S C 1.719 176.302 174.600 -0.029 0.000 1.014 319 S CA 1.122 59.299 58.200 -0.038 0.000 0.950 319 S CB -0.368 62.807 63.200 -0.041 0.000 0.784 319 S HN 0.244 nan 8.310 nan 0.000 0.504 320 T N 1.968 116.505 114.554 -0.030 0.000 2.684 320 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 320 T C 1.806 176.495 174.700 -0.018 0.000 1.036 320 T CA 1.690 63.777 62.100 -0.022 0.000 1.148 320 T CB -0.289 68.566 68.868 -0.022 0.000 0.863 320 T HN 0.436 nan 8.240 nan 0.000 0.436 321 K N 0.767 121.155 120.400 -0.020 0.000 2.025 321 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 321 K C 2.444 179.036 176.600 -0.013 0.000 1.049 321 K CA 1.178 57.456 56.287 -0.016 0.000 0.933 321 K CB -0.101 32.389 32.500 -0.018 0.000 0.714 321 K HN 0.211 nan 8.250 nan 0.000 0.438 322 K N 0.418 120.808 120.400 -0.016 0.000 2.032 322 K HA -0.170 4.149 4.320 -0.002 0.000 0.209 322 K C 1.989 178.583 176.600 -0.011 0.000 1.048 322 K CA 1.496 57.775 56.287 -0.014 0.000 0.927 322 K CB -0.147 32.342 32.500 -0.018 0.000 0.712 322 K HN 0.153 nan 8.250 nan 0.000 0.441 323 A N 1.285 124.097 122.820 -0.012 0.000 1.898 323 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 323 A C 2.107 179.689 177.584 -0.003 0.000 1.181 323 A CA 1.406 53.437 52.037 -0.011 0.000 0.620 323 A CB -0.506 18.486 19.000 -0.013 0.000 0.819 323 A HN 0.362 nan 8.150 nan 0.000 0.442 324 I N -1.222 119.347 120.570 -0.002 0.000 2.226 324 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 324 I C 2.761 178.883 176.117 0.008 0.000 1.100 324 I CA 1.405 62.707 61.300 0.003 0.000 1.374 324 I CB -0.314 37.685 38.000 -0.002 0.000 1.057 324 I HN 0.312 nan 8.210 nan 0.000 0.413 325 R N 0.726 121.228 120.500 0.004 0.000 2.073 325 R HA -0.180 4.159 4.340 -0.002 0.000 0.234 325 R C 2.226 178.537 176.300 0.019 0.000 1.134 325 R CA 1.630 57.734 56.100 0.007 0.000 0.952 325 R CB -0.066 30.235 30.300 0.001 0.000 0.850 325 R HN 0.427 nan 8.270 nan 0.000 0.433 326 E N -0.363 119.847 120.200 0.017 0.000 2.046 326 E HA -0.115 4.234 4.350 -0.002 0.000 0.190 326 E C 2.040 178.676 176.600 0.060 0.000 0.982 326 E CA 1.431 57.847 56.400 0.027 0.000 0.800 326 E CB 0.013 29.716 29.700 0.004 0.000 0.756 326 E HN 0.300 nan 8.360 nan 0.000 0.449 327 S N 1.928 117.657 115.700 0.049 0.000 2.359 327 S HA -0.199 4.270 4.470 -0.002 0.000 0.223 327 S C 1.745 176.416 174.600 0.117 0.000 1.039 327 S CA 1.499 59.749 58.200 0.083 0.000 1.042 327 S CB -0.445 62.786 63.200 0.053 0.000 0.915 327 S HN 0.202 nan 8.310 nan 0.000 0.439 328 N N 1.115 119.855 118.700 0.067 0.000 2.223 328 N HA -0.089 4.650 4.740 -0.002 0.000 0.185 328 N C 1.788 177.335 175.510 0.062 0.000 1.016 328 N CA 0.970 54.050 53.050 0.049 0.000 0.863 328 N CB -0.387 38.111 38.487 0.018 0.000 0.983 328 N HN 0.590 nan 8.380 nan 0.000 0.429 329 Q N -0.995 118.850 119.800 0.076 0.000 2.123 329 Q HA -0.153 4.186 4.340 -0.002 0.000 0.199 329 Q C 1.662 177.744 176.000 0.138 0.000 0.966 329 Q CA 0.946 56.796 55.803 0.078 0.000 0.845 329 Q CB -0.128 28.643 28.738 0.056 0.000 0.907 329 Q HN 0.469 nan 8.270 nan 0.000 0.439 330 Y N 0.776 121.104 120.300 0.046 0.000 2.293 330 Y HA -0.159 4.393 4.550 0.004 0.000 0.291 330 Y C 2.098 178.079 175.900 0.134 0.000 1.137 330 Y CA 1.883 60.035 58.100 0.086 0.000 1.202 330 Y CB -0.246 38.247 38.460 0.055 0.000 0.990 330 Y HN 0.073 nan 8.280 nan 0.000 0.537 331 T N -0.059 114.565 114.554 0.117 0.000 2.732 331 T HA -0.141 4.208 4.350 -0.002 0.000 0.261 331 T C 1.342 176.070 174.700 0.046 0.000 1.040 331 T CA 1.494 63.625 62.100 0.052 0.000 1.145 331 T CB -0.332 68.578 68.868 0.069 0.000 0.866 331 T HN 0.293 nan 8.240 nan 0.000 0.427 332 D N 0.228 120.663 120.400 0.059 0.000 2.149 332 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 332 D C 1.817 178.238 176.300 0.202 0.000 1.001 332 D CA 1.399 55.470 54.000 0.119 0.000 0.849 332 D CB -0.524 40.327 40.800 0.084 0.000 0.939 332 D HN 0.509 nan 8.370 nan 0.000 0.449 333 H N 0.859 119.913 119.070 -0.027 0.000 2.319 333 H HA -0.091 4.466 4.556 0.001 0.000 0.299 333 H C 1.754 177.044 175.328 -0.063 0.000 1.092 333 H CA 1.901 57.887 56.048 -0.103 0.000 1.302 333 H CB 0.221 29.886 29.762 -0.162 0.000 1.373 333 H HN -0.168 nan 8.280 nan 0.000 0.497 334 K N 0.097 120.342 120.400 -0.260 0.000 2.026 334 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 334 K C 2.239 178.802 176.600 -0.061 0.000 1.048 334 K CA 1.205 57.339 56.287 -0.256 0.000 0.929 334 K CB -1.150 31.220 32.500 -0.216 0.000 0.713 334 K HN 0.319 nan 8.250 nan 0.000 0.439 335 F N 1.814 121.713 119.950 -0.085 0.000 2.087 335 F HA -0.310 4.215 4.527 -0.002 0.000 0.299 335 F C 2.441 178.219 175.800 -0.037 0.000 1.100 335 F CA 1.863 59.840 58.000 -0.039 0.000 1.226 335 F CB -0.286 38.715 39.000 0.001 0.000 0.983 335 F HN 0.271 nan 8.300 nan 0.000 0.479 336 H N 0.107 119.183 119.070 0.010 0.000 2.353 336 H HA -0.141 4.414 4.556 -0.001 0.000 0.300 336 H C 2.240 177.471 175.328 -0.162 0.000 1.090 336 H CA 1.993 58.001 56.048 -0.067 0.000 1.327 336 H CB -0.180 29.567 29.762 -0.026 0.000 1.383 336 H HN 0.471 nan 8.280 nan 0.000 0.508 337 Q N 0.250 120.026 119.800 -0.040 0.000 2.045 337 Q HA -0.185 4.154 4.340 -0.002 0.000 0.206 337 Q C 2.666 178.587 176.000 -0.133 0.000 0.991 337 Q CA 1.509 57.242 55.803 -0.117 0.000 0.851 337 Q CB -0.199 28.424 28.738 -0.191 0.000 0.911 337 Q HN 0.417 nan 8.270 nan 0.000 0.418 338 L N 0.484 121.604 121.223 -0.171 0.000 2.046 338 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 338 L C 2.080 178.794 176.870 -0.260 0.000 1.077 338 L CA 1.031 55.752 54.840 -0.199 0.000 0.747 338 L CB -0.369 41.571 42.059 -0.197 0.000 0.896 338 L HN 0.187 nan 8.230 nan 0.000 0.432 339 D N 0.004 120.172 120.400 -0.386 0.000 2.104 339 D HA -0.191 4.447 4.640 -0.002 0.000 0.194 339 D C 1.963 178.126 176.300 -0.230 0.000 0.994 339 D CA 1.153 54.920 54.000 -0.388 0.000 0.830 339 D CB -0.066 40.425 40.800 -0.515 0.000 0.959 339 D HN 0.140 nan 8.370 nan 0.000 0.452 340 N N -0.045 118.549 118.700 -0.177 0.000 2.166 340 N HA -0.063 4.675 4.740 -0.002 0.000 0.186 340 N C 1.729 177.185 175.510 -0.090 0.000 1.019 340 N CA 0.584 53.571 53.050 -0.106 0.000 0.856 340 N CB -0.028 38.424 38.487 -0.057 0.000 0.993 340 N HN 0.158 nan 8.380 nan 0.000 0.426 341 R N 0.217 120.659 120.500 -0.098 0.000 2.081 341 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 341 R C 2.134 178.385 176.300 -0.082 0.000 1.131 341 R CA 0.743 56.794 56.100 -0.081 0.000 0.960 341 R CB -0.472 29.783 30.300 -0.076 0.000 0.856 341 R HN 0.262 nan 8.270 nan 0.000 0.436 342 L N 0.713 121.871 121.223 -0.108 0.000 2.042 342 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 342 L C 1.793 178.613 176.870 -0.082 0.000 1.076 342 L CA 1.340 56.120 54.840 -0.100 0.000 0.749 342 L CB -0.425 41.556 42.059 -0.130 0.000 0.893 342 L HN 0.176 nan 8.230 nan 0.000 0.432 343 D N -0.183 120.164 120.400 -0.088 0.000 2.144 343 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 343 D C 2.175 178.445 176.300 -0.051 0.000 0.984 343 D CA 1.129 55.087 54.000 -0.069 0.000 0.834 343 D CB 0.042 40.799 40.800 -0.072 0.000 0.955 343 D HN 0.107 nan 8.370 nan 0.000 0.465 344 K N 0.196 120.566 120.400 -0.050 0.000 2.155 344 K HA 0.080 4.399 4.320 -0.002 0.000 0.203 344 K C 1.989 178.568 176.600 -0.035 0.000 1.052 344 K CA 0.116 56.380 56.287 -0.038 0.000 0.948 344 K CB -0.076 32.403 32.500 -0.036 0.000 0.728 344 K HN 0.111 nan 8.250 nan 0.000 0.448 345 L N 0.297 121.495 121.223 -0.041 0.000 2.127 345 L HA -0.140 4.199 4.340 -0.002 0.000 0.203 345 L C 1.139 177.990 176.870 -0.033 0.000 1.080 345 L CA 1.333 56.152 54.840 -0.035 0.000 0.768 345 L CB -0.123 41.913 42.059 -0.038 0.000 0.924 345 L HN 0.154 nan 8.230 nan 0.000 0.444 346 D N -0.641 119.736 120.400 -0.037 0.000 2.133 346 D HA -0.242 4.397 4.640 -0.002 0.000 0.195 346 D C 2.016 178.301 176.300 -0.026 0.000 0.997 346 D CA 1.925 55.905 54.000 -0.033 0.000 0.840 346 D CB -0.093 40.684 40.800 -0.038 0.000 0.947 346 D HN 0.261 nan 8.370 nan 0.000 0.452 347 T N -0.618 113.920 114.554 -0.026 0.000 2.732 347 T HA -0.091 4.258 4.350 -0.002 0.000 0.261 347 T C 1.950 176.639 174.700 -0.018 0.000 1.040 347 T CA 1.006 63.093 62.100 -0.022 0.000 1.145 347 T CB -0.001 68.854 68.868 -0.022 0.000 0.866 347 T HN 0.008 nan 8.240 nan 0.000 0.427 348 R N -0.014 120.475 120.500 -0.019 0.000 2.162 348 R HA -0.144 4.195 4.340 -0.002 0.000 0.245 348 R C 2.404 178.695 176.300 -0.015 0.000 1.129 348 R CA 2.126 58.215 56.100 -0.017 0.000 0.940 348 R CB -0.992 29.297 30.300 -0.018 0.000 0.875 348 R HN 0.293 nan 8.270 nan 0.000 0.437 349 V N 1.360 121.263 119.914 -0.017 0.000 2.392 349 V HA -0.263 3.856 4.120 -0.002 0.000 0.249 349 V C 1.653 177.739 176.094 -0.014 0.000 1.059 349 V CA 1.993 64.284 62.300 -0.015 0.000 1.051 349 V CB -0.435 31.378 31.823 -0.017 0.000 0.658 349 V HN 0.373 nan 8.190 nan 0.000 0.455 350 D N -0.386 120.006 120.400 -0.014 0.000 2.219 350 D HA -0.114 4.525 4.640 -0.002 0.000 0.205 350 D C 2.194 178.487 176.300 -0.011 0.000 0.970 350 D CA 1.043 55.035 54.000 -0.012 0.000 0.851 350 D CB 0.036 40.828 40.800 -0.013 0.000 0.943 350 D HN 0.484 nan 8.370 nan 0.000 0.488 351 K N 0.294 120.687 120.400 -0.011 0.000 2.044 351 K HA 0.048 4.367 4.320 -0.002 0.000 0.204 351 K C 2.100 178.695 176.600 -0.009 0.000 1.045 351 K CA 0.858 57.139 56.287 -0.009 0.000 0.951 351 K CB -0.296 32.198 32.500 -0.009 0.000 0.738 351 K HN -0.020 nan 8.250 nan 0.000 0.443 352 G N 1.224 110.018 108.800 -0.009 0.000 2.615 352 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.213 352 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.213 352 G C 1.013 175.908 174.900 -0.008 0.000 1.135 352 G CA 0.325 45.420 45.100 -0.009 0.000 0.772 352 G HN 0.091 nan 8.290 nan 0.000 0.542 353 L N 0.657 121.875 121.223 -0.008 0.000 2.611 353 L HA 0.606 4.945 4.340 -0.002 0.000 0.229 353 L C 1.903 178.769 176.870 -0.007 0.000 1.137 353 L CA 0.158 54.993 54.840 -0.008 0.000 0.901 353 L CB -0.513 41.542 42.059 -0.008 0.000 1.098 353 L HN 0.266 nan 8.230 nan 0.000 0.456 354 A N 0.000 122.816 122.820 -0.006 0.000 2.254 354 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 354 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 354 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 354 A HN 0.000 nan 8.150 nan 0.000 0.486