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_F DATA FIRST_RESID 302 DATA SEQUENCE SHTLKTANSY TDVTVSNSTK KAIRESNQYT DHKFHQLDNR LDKLDTRVDK DATA SEQUENCE GLA 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 302 S HA 0.000 nan 4.470 nan 0.000 0.327 302 S C 0.000 174.601 174.600 0.002 0.000 1.055 302 S CA 0.000 58.201 58.200 0.002 0.000 1.107 302 S CB 0.000 63.201 63.200 0.001 0.000 0.593 303 H N 0.151 119.221 119.070 0.001 0.000 2.545 303 H HA 0.480 5.037 4.556 0.001 0.000 0.282 303 H C 1.583 176.912 175.328 0.002 0.000 1.020 303 H CA 2.079 58.127 56.048 0.001 0.000 1.243 303 H CB -0.013 29.749 29.762 -0.000 0.000 1.377 303 H HN 0.509 nan 8.280 nan 0.000 0.581 304 T N -0.261 114.294 114.554 0.002 0.000 3.884 304 T HA 0.287 4.638 4.350 0.001 0.000 0.284 304 T C 1.444 176.148 174.700 0.007 0.000 0.961 304 T CA -0.155 61.947 62.100 0.003 0.000 1.071 304 T CB -0.730 68.138 68.868 -0.000 0.000 1.121 304 T HN 0.391 nan 8.240 nan 0.000 0.496 305 L N 0.608 121.837 121.223 0.009 0.000 2.042 305 L HA -0.048 4.292 4.340 0.001 0.000 0.210 305 L C 2.665 179.547 176.870 0.020 0.000 1.076 305 L CA 1.553 56.402 54.840 0.014 0.000 0.749 305 L CB -0.217 41.849 42.059 0.012 0.000 0.893 305 L HN 0.248 nan 8.230 nan 0.000 0.432 306 K N -0.796 119.615 120.400 0.017 0.000 2.113 306 K HA -0.176 4.145 4.320 0.001 0.000 0.208 306 K C 2.045 178.663 176.600 0.030 0.000 1.047 306 K CA 1.888 58.188 56.287 0.021 0.000 0.928 306 K CB -0.267 32.242 32.500 0.015 0.000 0.716 306 K HN 0.344 nan 8.250 nan 0.000 0.446 307 T N 0.382 114.953 114.554 0.027 0.000 2.942 307 T HA -0.016 4.334 4.350 0.001 0.000 0.265 307 T C 1.793 176.530 174.700 0.061 0.000 1.062 307 T CA 1.030 63.151 62.100 0.036 0.000 1.139 307 T CB 0.042 68.918 68.868 0.015 0.000 0.883 307 T HN 0.293 nan 8.240 nan 0.000 0.468 308 A N 2.125 124.975 122.820 0.051 0.000 1.874 308 A HA -0.030 4.290 4.320 0.001 0.000 0.214 308 A C 2.189 179.842 177.584 0.115 0.000 1.189 308 A CA 1.134 53.216 52.037 0.076 0.000 0.615 308 A CB -0.635 18.390 19.000 0.043 0.000 0.830 308 A HN 0.330 nan 8.150 nan 0.000 0.443 309 N N 0.262 119.005 118.700 0.071 0.000 2.137 309 N HA -0.149 4.591 4.740 0.001 0.000 0.190 309 N C 1.937 177.481 175.510 0.057 0.000 1.017 309 N CA 1.767 54.850 53.050 0.055 0.000 0.859 309 N CB -0.299 38.208 38.487 0.033 0.000 1.002 309 N HN 0.526 nan 8.380 nan 0.000 0.428 310 S N -1.195 114.548 115.700 0.072 0.000 2.458 310 S HA -0.045 4.425 4.470 0.001 0.000 0.223 310 S C 1.917 176.565 174.600 0.080 0.000 1.019 310 S CA -0.041 58.194 58.200 0.058 0.000 0.937 310 S CB -0.337 62.894 63.200 0.052 0.000 0.788 310 S HN 0.410 nan 8.310 nan 0.000 0.511 311 Y N 2.565 122.864 120.300 -0.002 0.000 2.133 311 Y HA -0.058 4.492 4.550 0.001 0.000 0.287 311 Y C 2.455 178.354 175.900 -0.002 0.000 1.134 311 Y CA 2.267 60.366 58.100 -0.002 0.000 1.133 311 Y CB -1.077 37.382 38.460 -0.002 0.000 0.987 311 Y HN 0.247 nan 8.280 nan 0.000 0.502 312 T N 0.748 115.308 114.554 0.010 0.000 2.594 312 T HA -0.291 4.059 4.350 0.001 0.000 0.266 312 T C 1.418 176.046 174.700 -0.119 0.000 1.070 312 T CA 2.037 64.097 62.100 -0.066 0.000 1.166 312 T CB -0.575 68.305 68.868 0.021 0.000 0.862 312 T HN 0.437 nan 8.240 nan 0.000 0.436 313 D N 0.227 120.585 120.400 -0.070 0.000 2.104 313 D HA -0.068 4.572 4.640 0.001 0.000 0.194 313 D C 2.273 178.518 176.300 -0.090 0.000 0.994 313 D CA 0.704 54.668 54.000 -0.061 0.000 0.830 313 D CB -0.707 40.075 40.800 -0.030 0.000 0.959 313 D HN 0.188 nan 8.370 nan 0.000 0.452 314 V N 0.762 120.603 119.914 -0.121 0.000 2.295 314 V HA -0.236 3.884 4.120 0.001 0.000 0.246 314 V C 2.451 178.435 176.094 -0.183 0.000 1.049 314 V CA 2.055 64.275 62.300 -0.134 0.000 1.024 314 V CB -0.471 31.274 31.823 -0.130 0.000 0.648 314 V HN 0.252 nan 8.190 nan 0.000 0.447 315 T N -0.614 113.758 114.554 -0.302 0.000 2.770 315 T HA -0.120 4.230 4.350 0.001 0.000 0.263 315 T C 1.928 176.526 174.700 -0.170 0.000 1.039 315 T CA 1.464 63.376 62.100 -0.312 0.000 1.142 315 T CB -0.154 68.400 68.868 -0.523 0.000 0.868 315 T HN 0.253 nan 8.240 nan 0.000 0.435 316 V N 1.620 121.449 119.914 -0.141 0.000 2.278 316 V HA -0.225 3.895 4.120 0.001 0.000 0.251 316 V C 2.719 178.773 176.094 -0.067 0.000 1.062 316 V CA 2.196 64.446 62.300 -0.084 0.000 1.038 316 V CB -0.894 30.890 31.823 -0.064 0.000 0.646 316 V HN 0.512 nan 8.190 nan 0.000 0.447 317 S N 0.065 115.723 115.700 -0.071 0.000 2.368 317 S HA -0.198 4.272 4.470 0.001 0.000 0.225 317 S C 1.859 176.430 174.600 -0.048 0.000 1.030 317 S CA 1.829 59.998 58.200 -0.052 0.000 0.999 317 S CB -0.434 62.737 63.200 -0.048 0.000 0.844 317 S HN 0.666 nan 8.310 nan 0.000 0.459 318 N N 1.063 119.727 118.700 -0.060 0.000 2.244 318 N HA -0.019 4.721 4.740 0.001 0.000 0.183 318 N C 1.905 177.389 175.510 -0.043 0.000 1.016 318 N CA 1.251 54.271 53.050 -0.049 0.000 0.866 318 N CB -0.685 37.768 38.487 -0.055 0.000 0.980 318 N HN 0.534 nan 8.380 nan 0.000 0.430 319 S N -0.253 115.417 115.700 -0.050 0.000 2.387 319 S HA -0.075 4.396 4.470 0.001 0.000 0.226 319 S C 1.769 176.351 174.600 -0.031 0.000 1.026 319 S CA 1.478 59.654 58.200 -0.039 0.000 0.972 319 S CB -0.524 62.650 63.200 -0.044 0.000 0.814 319 S HN 0.280 nan 8.310 nan 0.000 0.477 320 T N 2.576 117.111 114.554 -0.031 0.000 2.684 320 T HA -0.107 4.243 4.350 0.001 0.000 0.267 320 T C 1.786 176.474 174.700 -0.019 0.000 1.036 320 T CA 1.751 63.837 62.100 -0.023 0.000 1.148 320 T CB -0.360 68.494 68.868 -0.023 0.000 0.863 320 T HN 0.550 nan 8.240 nan 0.000 0.436 321 K N 1.091 121.478 120.400 -0.021 0.000 2.032 321 K HA -0.117 4.203 4.320 0.001 0.000 0.209 321 K C 2.411 179.002 176.600 -0.015 0.000 1.048 321 K CA 1.281 57.558 56.287 -0.017 0.000 0.927 321 K CB -0.190 32.299 32.500 -0.018 0.000 0.712 321 K HN 0.276 nan 8.250 nan 0.000 0.441 322 K N 1.165 121.555 120.400 -0.017 0.000 2.032 322 K HA -0.192 4.128 4.320 0.001 0.000 0.209 322 K C 2.223 178.816 176.600 -0.012 0.000 1.048 322 K CA 1.461 57.739 56.287 -0.015 0.000 0.927 322 K CB -0.201 32.288 32.500 -0.018 0.000 0.712 322 K HN 0.159 nan 8.250 nan 0.000 0.441 323 A N 1.428 124.239 122.820 -0.014 0.000 1.865 323 A HA -0.188 4.132 4.320 0.001 0.000 0.217 323 A C 2.156 179.736 177.584 -0.006 0.000 1.191 323 A CA 1.949 53.978 52.037 -0.013 0.000 0.623 323 A CB -0.782 18.209 19.000 -0.016 0.000 0.826 323 A HN 0.395 nan 8.150 nan 0.000 0.444 324 I N -0.917 119.650 120.570 -0.005 0.000 2.127 324 I HA -0.324 3.846 4.170 0.001 0.000 0.241 324 I C 2.809 178.928 176.117 0.004 0.000 1.075 324 I CA 1.696 62.996 61.300 -0.000 0.000 1.334 324 I CB -0.512 37.486 38.000 -0.005 0.000 1.040 324 I HN 0.323 nan 8.210 nan 0.000 0.405 325 R N 0.600 121.100 120.500 0.000 0.000 2.096 325 R HA -0.217 4.124 4.340 0.001 0.000 0.240 325 R C 2.179 178.488 176.300 0.014 0.000 1.139 325 R CA 1.774 57.875 56.100 0.003 0.000 0.952 325 R CB -0.409 29.890 30.300 -0.003 0.000 0.854 325 R HN 0.534 nan 8.270 nan 0.000 0.436 326 E N -0.215 119.993 120.200 0.013 0.000 2.122 326 E HA -0.038 4.313 4.350 0.001 0.000 0.190 326 E C 2.162 178.795 176.600 0.055 0.000 0.977 326 E CA 0.573 56.987 56.400 0.024 0.000 0.820 326 E CB 0.117 29.820 29.700 0.005 0.000 0.770 326 E HN 0.174 nan 8.360 nan 0.000 0.462 327 S N 1.432 117.156 115.700 0.040 0.000 2.351 327 S HA -0.175 4.295 4.470 0.001 0.000 0.220 327 S C 1.695 176.362 174.600 0.112 0.000 1.035 327 S CA 1.358 59.597 58.200 0.065 0.000 1.031 327 S CB -0.342 62.877 63.200 0.032 0.000 0.928 327 S HN 0.223 nan 8.310 nan 0.000 0.433 328 N N 1.432 120.170 118.700 0.063 0.000 2.069 328 N HA -0.208 4.533 4.740 0.001 0.000 0.196 328 N C 1.740 177.280 175.510 0.051 0.000 1.024 328 N CA 1.465 54.542 53.050 0.046 0.000 0.869 328 N CB -0.631 37.863 38.487 0.013 0.000 1.035 328 N HN 0.547 nan 8.380 nan 0.000 0.434 329 Q N -0.827 119.006 119.800 0.055 0.000 2.096 329 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 329 Q C 1.892 177.953 176.000 0.102 0.000 0.982 329 Q CA 1.323 57.157 55.803 0.051 0.000 0.850 329 Q CB -0.238 28.521 28.738 0.034 0.000 0.901 329 Q HN 0.537 nan 8.270 nan 0.000 0.422 330 Y N 0.750 121.070 120.300 0.032 0.000 2.224 330 Y HA -0.186 4.365 4.550 0.000 0.000 0.289 330 Y C 2.182 178.153 175.900 0.119 0.000 1.146 330 Y CA 2.005 60.150 58.100 0.076 0.000 1.182 330 Y CB -0.325 38.166 38.460 0.052 0.000 0.983 330 Y HN 0.092 nan 8.280 nan 0.000 0.524 331 T N -0.046 114.591 114.554 0.140 0.000 2.812 331 T HA -0.141 4.210 4.350 0.001 0.000 0.264 331 T C 1.320 176.049 174.700 0.049 0.000 1.042 331 T CA 1.532 63.679 62.100 0.078 0.000 1.140 331 T CB -0.272 68.643 68.868 0.077 0.000 0.870 331 T HN 0.335 nan 8.240 nan 0.000 0.445 332 D N 0.085 120.507 120.400 0.037 0.000 2.144 332 D HA -0.092 4.549 4.640 0.001 0.000 0.199 332 D C 1.829 178.212 176.300 0.138 0.000 0.984 332 D CA 1.094 55.132 54.000 0.063 0.000 0.834 332 D CB -0.454 40.355 40.800 0.013 0.000 0.955 332 D HN 0.495 nan 8.370 nan 0.000 0.465 333 H N 1.640 120.664 119.070 -0.077 0.000 2.290 333 H HA -0.071 4.485 4.556 0.000 0.000 0.298 333 H C 1.716 177.019 175.328 -0.041 0.000 1.087 333 H CA 1.939 57.908 56.048 -0.132 0.000 1.291 333 H CB 0.201 29.848 29.762 -0.191 0.000 1.369 333 H HN -0.144 nan 8.280 nan 0.000 0.492 334 K N -0.163 120.074 120.400 -0.271 0.000 2.097 334 K HA -0.135 4.186 4.320 0.001 0.000 0.205 334 K C 2.300 178.868 176.600 -0.054 0.000 1.050 334 K CA 1.098 57.210 56.287 -0.291 0.000 0.938 334 K CB -0.806 31.524 32.500 -0.283 0.000 0.718 334 K HN 0.344 nan 8.250 nan 0.000 0.442 335 F N 2.091 121.996 119.950 -0.075 0.000 2.095 335 F HA -0.248 4.279 4.527 0.001 0.000 0.298 335 F C 2.465 178.258 175.800 -0.013 0.000 1.104 335 F CA 1.624 59.611 58.000 -0.022 0.000 1.232 335 F CB -0.253 38.760 39.000 0.021 0.000 0.987 335 F HN 0.188 nan 8.300 nan 0.000 0.475 336 H N 0.186 119.316 119.070 0.100 0.000 2.289 336 H HA -0.210 4.346 4.556 0.001 0.000 0.296 336 H C 2.230 177.488 175.328 -0.116 0.000 1.091 336 H CA 2.398 58.444 56.048 -0.004 0.000 1.274 336 H CB -0.296 29.477 29.762 0.017 0.000 1.364 336 H HN 0.461 nan 8.280 nan 0.000 0.490 337 Q N 0.103 119.891 119.800 -0.020 0.000 2.124 337 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 337 Q C 2.708 178.630 176.000 -0.130 0.000 0.977 337 Q CA 0.968 56.714 55.803 -0.095 0.000 0.850 337 Q CB -0.000 28.636 28.738 -0.169 0.000 0.901 337 Q HN 0.433 nan 8.270 nan 0.000 0.429 338 L N 0.394 121.517 121.223 -0.167 0.000 2.083 338 L HA -0.217 4.123 4.340 0.001 0.000 0.209 338 L C 1.888 178.608 176.870 -0.250 0.000 1.083 338 L CA 1.018 55.738 54.840 -0.201 0.000 0.752 338 L CB -0.231 41.697 42.059 -0.217 0.000 0.899 338 L HN 0.204 nan 8.230 nan 0.000 0.433 339 D N -0.305 119.892 120.400 -0.339 0.000 2.117 339 D HA -0.154 4.486 4.640 0.001 0.000 0.198 339 D C 1.942 178.116 176.300 -0.211 0.000 0.982 339 D CA 0.823 54.623 54.000 -0.333 0.000 0.828 339 D CB -0.005 40.552 40.800 -0.406 0.000 0.967 339 D HN 0.103 nan 8.370 nan 0.000 0.464 340 N N 0.132 118.723 118.700 -0.182 0.000 2.094 340 N HA -0.121 4.619 4.740 0.001 0.000 0.191 340 N C 1.703 177.158 175.510 -0.092 0.000 1.023 340 N CA 0.728 53.708 53.050 -0.116 0.000 0.857 340 N CB -0.065 38.376 38.487 -0.076 0.000 1.013 340 N HN 0.161 nan 8.380 nan 0.000 0.426 341 R N -0.018 120.424 120.500 -0.098 0.000 2.115 341 R HA 0.077 4.418 4.340 0.001 0.000 0.226 341 R C 2.085 178.335 176.300 -0.082 0.000 1.100 341 R CA 0.508 56.559 56.100 -0.081 0.000 0.980 341 R CB -0.184 30.069 30.300 -0.078 0.000 0.875 341 R HN 0.248 nan 8.270 nan 0.000 0.445 342 L N 0.477 121.636 121.223 -0.106 0.000 2.056 342 L HA -0.192 4.148 4.340 0.001 0.000 0.207 342 L C 1.692 178.513 176.870 -0.082 0.000 1.078 342 L CA 1.189 55.970 54.840 -0.098 0.000 0.749 342 L CB -0.362 41.622 42.059 -0.126 0.000 0.901 342 L HN 0.154 nan 8.230 nan 0.000 0.433 343 D N 0.204 120.551 120.400 -0.088 0.000 2.123 343 D HA -0.196 4.444 4.640 0.001 0.000 0.196 343 D C 2.170 178.439 176.300 -0.051 0.000 0.992 343 D CA 1.283 55.242 54.000 -0.068 0.000 0.833 343 D CB -0.006 40.752 40.800 -0.071 0.000 0.954 343 D HN 0.221 nan 8.370 nan 0.000 0.455 344 K N 0.102 120.472 120.400 -0.051 0.000 2.148 344 K HA -0.003 4.318 4.320 0.001 0.000 0.204 344 K C 2.182 178.761 176.600 -0.036 0.000 1.050 344 K CA 0.181 56.445 56.287 -0.039 0.000 0.942 344 K CB -0.008 32.470 32.500 -0.037 0.000 0.724 344 K HN 0.150 nan 8.250 nan 0.000 0.446 345 L N 0.965 122.163 121.223 -0.041 0.000 2.131 345 L HA -0.164 4.176 4.340 0.001 0.000 0.206 345 L C 1.704 178.554 176.870 -0.033 0.000 1.087 345 L CA 1.255 56.073 54.840 -0.036 0.000 0.767 345 L CB -0.162 41.873 42.059 -0.039 0.000 0.917 345 L HN 0.215 nan 8.230 nan 0.000 0.441 346 D N -0.742 119.635 120.400 -0.038 0.000 2.116 346 D HA -0.236 4.404 4.640 0.001 0.000 0.193 346 D C 1.906 178.191 176.300 -0.027 0.000 0.998 346 D CA 2.048 56.029 54.000 -0.033 0.000 0.836 346 D CB 0.050 40.827 40.800 -0.038 0.000 0.951 346 D HN 0.296 nan 8.370 nan 0.000 0.449 347 T N 0.225 114.763 114.554 -0.027 0.000 2.668 347 T HA -0.137 4.213 4.350 0.001 0.000 0.262 347 T C 1.973 176.662 174.700 -0.019 0.000 1.045 347 T CA 1.040 63.127 62.100 -0.022 0.000 1.152 347 T CB 0.037 68.892 68.868 -0.021 0.000 0.864 347 T HN 0.058 nan 8.240 nan 0.000 0.419 348 R N -0.108 120.381 120.500 -0.019 0.000 2.227 348 R HA -0.181 4.160 4.340 0.001 0.000 0.246 348 R C 2.343 178.633 176.300 -0.016 0.000 1.119 348 R CA 2.292 58.382 56.100 -0.017 0.000 0.930 348 R CB -1.104 29.184 30.300 -0.019 0.000 0.912 348 R HN 0.302 nan 8.270 nan 0.000 0.435 349 V N 1.268 121.171 119.914 -0.017 0.000 2.392 349 V HA -0.265 3.855 4.120 0.001 0.000 0.249 349 V C 1.688 177.773 176.094 -0.014 0.000 1.059 349 V CA 2.057 64.347 62.300 -0.016 0.000 1.051 349 V CB -0.441 31.372 31.823 -0.017 0.000 0.658 349 V HN 0.380 nan 8.190 nan 0.000 0.455 350 D N -0.472 119.919 120.400 -0.014 0.000 2.183 350 D HA -0.100 4.540 4.640 0.001 0.000 0.203 350 D C 2.211 178.504 176.300 -0.011 0.000 0.969 350 D CA 0.987 54.980 54.000 -0.012 0.000 0.842 350 D CB 0.033 40.825 40.800 -0.013 0.000 0.957 350 D HN 0.469 nan 8.370 nan 0.000 0.484 351 K N 0.350 120.744 120.400 -0.011 0.000 2.021 351 K HA 0.042 4.362 4.320 0.001 0.000 0.205 351 K C 2.066 178.661 176.600 -0.009 0.000 1.047 351 K CA 0.895 57.176 56.287 -0.009 0.000 0.943 351 K CB -0.295 32.199 32.500 -0.010 0.000 0.725 351 K HN -0.014 nan 8.250 nan 0.000 0.439 352 G N 1.344 110.138 108.800 -0.010 0.000 2.687 352 G HA2 -0.179 3.782 3.960 0.001 0.000 0.209 352 G HA3 -0.179 3.782 3.960 0.001 0.000 0.209 352 G C 0.959 175.854 174.900 -0.008 0.000 1.146 352 G CA 0.253 45.347 45.100 -0.009 0.000 0.787 352 G HN 0.145 nan 8.290 nan 0.000 0.532 353 L N -0.290 120.928 121.223 -0.008 0.000 2.700 353 L HA 0.492 4.832 4.340 0.001 0.000 0.234 353 L C 1.291 178.157 176.870 -0.007 0.000 1.156 353 L CA 0.746 55.581 54.840 -0.008 0.000 0.946 353 L CB -0.867 41.187 42.059 -0.008 0.000 1.216 353 L HN 0.427 nan 8.230 nan 0.000 0.493 354 A N 0.000 122.816 122.820 -0.006 0.000 0.000 354 A HA 0.000 4.320 4.320 0.001 0.000 0.000 354 A CA 0.000 52.034 52.037 -0.006 0.000 0.000 354 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 354 A HN 0.000 nan 8.150 nan 0.000 0.000