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 3k2a_1_A DATA FIRST_RESID 284 DATA SEQUENCE PKVATNIXRA WLFQHLTHPY PSEEQKKQLA QDTGLTILQV NNWFINARRR DATA SEQUENCE IVQP 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 284 P HA 0.000 nan 4.420 nan 0.000 0.216 284 P C 0.000 177.285 177.300 -0.026 0.000 1.155 284 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 284 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 285 K N 0.407 120.799 120.400 -0.013 0.000 2.097 285 K HA -0.006 4.314 4.320 0.000 0.000 0.205 285 K C 1.727 178.314 176.600 -0.022 0.000 1.050 285 K CA 1.543 57.825 56.287 -0.008 0.000 0.938 285 K CB -0.093 32.409 32.500 0.004 0.000 0.718 285 K HN -0.034 nan 8.250 nan 0.000 0.442 286 V N 1.295 121.193 119.914 -0.027 0.000 2.358 286 V HA -0.228 3.892 4.120 0.000 0.000 0.246 286 V C 2.341 178.395 176.094 -0.067 0.000 1.047 286 V CA 1.921 64.201 62.300 -0.033 0.000 1.035 286 V CB -0.650 31.159 31.823 -0.022 0.000 0.658 286 V HN 0.331 nan 8.190 nan 0.000 0.452 287 A N 0.124 122.893 122.820 -0.085 0.000 1.865 287 A HA -0.259 4.061 4.320 0.000 0.000 0.217 287 A C 2.420 179.856 177.584 -0.246 0.000 1.191 287 A CA 2.723 54.674 52.037 -0.143 0.000 0.623 287 A CB -1.155 17.770 19.000 -0.125 0.000 0.826 287 A HN 0.491 nan 8.150 nan 0.000 0.444 288 T N 0.633 115.060 114.554 -0.212 0.000 2.720 288 T HA -0.142 4.208 4.350 0.000 0.000 0.268 288 T C 1.782 176.340 174.700 -0.237 0.000 1.037 288 T CA 1.646 63.583 62.100 -0.272 0.000 1.144 288 T CB -0.445 68.391 68.868 -0.053 0.000 0.864 288 T HN 0.505 nan 8.240 nan 0.000 0.444 289 N N 0.509 119.146 118.700 -0.105 0.000 2.244 289 N HA 0.058 4.798 4.740 0.000 0.000 0.183 289 N C 0.874 176.357 175.510 -0.045 0.000 1.016 289 N CA 0.296 53.326 53.050 -0.033 0.000 0.866 289 N CB -0.337 38.155 38.487 0.009 0.000 0.980 289 N HN 0.305 nan 8.380 nan 0.000 0.430 293 A N 0.801 123.727 122.820 0.176 0.000 1.883 293 A HA -0.199 4.121 4.320 0.000 0.000 0.217 293 A C 1.665 179.417 177.584 0.279 0.000 1.186 293 A CA 1.684 53.871 52.037 0.250 0.000 0.624 293 A CB -0.780 18.329 19.000 0.181 0.000 0.822 293 A HN 0.520 nan 8.150 nan 0.000 0.444 294 W N 0.272 121.662 121.300 0.150 0.000 2.335 294 W HA -0.181 4.479 4.660 0.000 0.000 0.311 294 W C 1.883 178.608 176.519 0.342 0.000 1.213 294 W CA 1.940 59.437 57.345 0.254 0.000 1.274 294 W CB -0.322 29.251 29.460 0.188 0.000 1.148 294 W HN 0.323 nan 8.180 nan 0.000 0.498 295 L N 0.036 121.629 121.223 0.616 0.000 1.989 295 L HA -0.224 4.116 4.340 0.000 0.000 0.211 295 L C 2.264 179.170 176.870 0.059 0.000 1.071 295 L CA 2.145 57.231 54.840 0.409 0.000 0.749 295 L CB -1.343 40.811 42.059 0.158 0.000 0.890 295 L HN -0.013 nan 8.230 nan 0.000 0.431 296 F N -0.153 119.908 119.950 0.186 0.000 2.269 296 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 296 F C 2.575 178.359 175.800 -0.026 0.000 1.082 296 F CA 1.247 59.291 58.000 0.072 0.000 1.360 296 F CB -0.873 38.165 39.000 0.062 0.000 1.041 296 F HN 0.266 nan 8.300 nan 0.000 0.512 297 Q N -1.321 118.516 119.800 0.062 0.000 2.378 297 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 297 Q C 0.178 175.850 176.000 -0.546 0.000 0.954 297 Q CA 0.914 56.579 55.803 -0.230 0.000 0.901 297 Q CB -0.113 28.433 28.738 -0.320 0.000 0.981 297 Q HN 0.518 nan 8.270 nan 0.000 0.483 298 H N -0.868 118.000 119.070 -0.336 0.000 2.528 298 H HA 0.193 4.749 4.556 0.000 0.000 0.256 298 H C 0.800 176.060 175.328 -0.114 0.000 1.204 298 H CA -0.173 55.657 56.048 -0.364 0.000 0.955 298 H CB 0.301 29.497 29.762 -0.942 0.000 1.817 298 H HN 0.050 nan 8.280 nan 0.000 0.579 299 L N 0.209 121.457 121.223 0.041 0.000 2.191 299 L HA -0.141 4.200 4.340 0.000 0.000 0.212 299 L C 2.223 179.152 176.870 0.098 0.000 1.103 299 L CA 1.859 56.751 54.840 0.087 0.000 0.769 299 L CB -0.175 41.953 42.059 0.114 0.000 0.908 299 L HN 0.534 nan 8.230 nan 0.000 0.438 300 T N -4.893 109.725 114.554 0.107 0.000 3.055 300 T HA -0.182 4.168 4.350 0.000 0.000 0.265 300 T C 0.720 175.582 174.700 0.270 0.000 1.111 300 T CA 0.639 62.827 62.100 0.147 0.000 1.118 300 T CB -0.179 68.753 68.868 0.108 0.000 0.909 300 T HN 0.349 nan 8.240 nan 0.000 0.501 301 H N 1.397 120.570 119.070 0.171 0.000 2.643 301 H HA 0.348 4.904 4.556 0.000 0.000 0.229 301 H C -2.928 172.583 175.328 0.305 0.000 1.410 301 H CA -1.628 54.608 56.048 0.313 0.000 1.458 301 H CB 1.341 31.263 29.762 0.266 0.000 1.792 301 H HN 0.008 nan 8.280 nan 0.000 0.563 302 P HA 0.097 nan 4.420 nan 0.000 0.220 302 P C -1.168 175.912 177.300 -0.367 0.000 1.778 302 P CA 0.023 63.093 63.100 -0.049 0.000 0.912 302 P CB -0.815 30.831 31.700 -0.090 0.000 1.861 303 Y N 1.352 121.616 120.300 -0.060 0.000 2.526 303 Y HA 0.336 4.886 4.550 0.000 0.000 0.328 303 Y C -2.037 173.754 175.900 -0.183 0.000 0.995 303 Y CA -3.021 54.940 58.100 -0.233 0.000 1.304 303 Y CB 1.172 39.378 38.460 -0.423 0.000 1.096 303 Y HN 0.061 nan 8.280 nan 0.000 0.499 304 P HA 0.043 nan 4.420 nan 0.000 0.268 304 P C 0.183 177.342 177.300 -0.236 0.000 1.204 304 P CA 0.013 62.747 63.100 -0.611 0.000 0.768 304 P CB 1.030 31.978 31.700 -1.254 0.000 0.842 305 S N 2.102 117.748 115.700 -0.090 0.000 2.606 305 S HA 0.045 4.515 4.470 0.000 0.000 0.257 305 S C 1.265 175.807 174.600 -0.096 0.000 1.327 305 S CA -0.295 57.883 58.200 -0.036 0.000 0.984 305 S CB 0.438 63.650 63.200 0.020 0.000 0.941 305 S HN 0.371 nan 8.310 nan 0.000 0.576 306 E N 0.663 120.829 120.200 -0.057 0.000 2.085 306 E HA -0.157 4.193 4.350 0.000 0.000 0.194 306 E C 1.923 178.481 176.600 -0.071 0.000 0.994 306 E CA 1.581 57.943 56.400 -0.063 0.000 0.801 306 E CB -0.511 29.168 29.700 -0.036 0.000 0.743 306 E HN 0.838 nan 8.360 nan 0.000 0.453 307 E N 1.217 121.386 120.200 -0.050 0.000 2.072 307 E HA -0.159 4.191 4.350 0.000 0.000 0.191 307 E C 1.989 178.545 176.600 -0.072 0.000 0.985 307 E CA 1.322 57.696 56.400 -0.043 0.000 0.801 307 E CB -0.114 29.578 29.700 -0.014 0.000 0.750 307 E HN 0.270 nan 8.360 nan 0.000 0.452 308 Q N -0.053 119.685 119.800 -0.102 0.000 2.124 308 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 308 Q C 2.175 177.993 176.000 -0.304 0.000 0.977 308 Q CA 1.516 57.206 55.803 -0.189 0.000 0.850 308 Q CB -0.080 28.518 28.738 -0.234 0.000 0.901 308 Q HN 0.180 nan 8.270 nan 0.000 0.429 309 K N 0.785 121.010 120.400 -0.290 0.000 2.097 309 K HA -0.181 4.140 4.320 0.000 0.000 0.206 309 K C 2.050 178.552 176.600 -0.163 0.000 1.049 309 K CA 1.153 57.282 56.287 -0.263 0.000 0.933 309 K CB -0.064 32.318 32.500 -0.195 0.000 0.717 309 K HN 0.040 nan 8.250 nan 0.000 0.442 310 K N 0.981 121.310 120.400 -0.118 0.000 2.057 310 K HA -0.242 4.078 4.320 0.000 0.000 0.207 310 K C 2.295 178.851 176.600 -0.073 0.000 1.049 310 K CA 1.513 57.754 56.287 -0.077 0.000 0.931 310 K CB 0.072 32.539 32.500 -0.055 0.000 0.714 310 K HN -0.069 nan 8.250 nan 0.000 0.440 311 Q N 0.979 120.731 119.800 -0.080 0.000 2.079 311 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 311 Q C 1.952 177.908 176.000 -0.074 0.000 0.974 311 Q CA 1.460 57.228 55.803 -0.058 0.000 0.840 311 Q CB -0.160 28.557 28.738 -0.035 0.000 0.898 311 Q HN 0.399 nan 8.270 nan 0.000 0.430 312 L N -0.371 120.774 121.223 -0.131 0.000 2.083 312 L HA -0.151 4.189 4.340 0.000 0.000 0.209 312 L C 2.334 179.144 176.870 -0.100 0.000 1.083 312 L CA 1.031 55.789 54.840 -0.136 0.000 0.752 312 L CB -0.712 41.212 42.059 -0.226 0.000 0.899 312 L HN 0.283 nan 8.230 nan 0.000 0.433 313 A N -0.413 122.353 122.820 -0.090 0.000 1.877 313 A HA -0.300 4.020 4.320 0.000 0.000 0.216 313 A C 2.261 179.813 177.584 -0.052 0.000 1.186 313 A CA 1.941 53.939 52.037 -0.065 0.000 0.620 313 A CB -0.614 18.353 19.000 -0.055 0.000 0.822 313 A HN 0.483 nan 8.150 nan 0.000 0.443 314 Q N -0.566 119.206 119.800 -0.046 0.000 2.061 314 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 314 Q C 1.313 177.294 176.000 -0.032 0.000 0.984 314 Q CA 2.037 57.820 55.803 -0.033 0.000 0.846 314 Q CB -0.181 28.541 28.738 -0.026 0.000 0.902 314 Q HN 0.598 nan 8.270 nan 0.000 0.421 315 D N -0.616 119.763 120.400 -0.036 0.000 2.144 315 D HA -0.116 4.524 4.640 0.000 0.000 0.200 315 D C 1.911 178.184 176.300 -0.045 0.000 0.978 315 D CA 1.912 55.893 54.000 -0.031 0.000 0.833 315 D CB -0.209 40.577 40.800 -0.023 0.000 0.961 315 D HN 0.518 nan 8.370 nan 0.000 0.470 316 T N -3.761 110.755 114.554 -0.065 0.000 3.035 316 T HA 0.251 4.601 4.350 0.000 0.000 0.259 316 T C 1.796 176.459 174.700 -0.062 0.000 1.078 316 T CA 0.768 62.819 62.100 -0.082 0.000 1.132 316 T CB 0.201 68.995 68.868 -0.124 0.000 0.900 316 T HN 0.186 nan 8.240 nan 0.000 0.480 317 G N 1.437 110.208 108.800 -0.048 0.000 2.153 317 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 317 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 317 G C -0.054 174.824 174.900 -0.036 0.000 0.994 317 G CA 0.423 45.501 45.100 -0.037 0.000 0.698 317 G HN 0.640 nan 8.290 nan 0.000 0.521 318 L N 0.640 121.835 121.223 -0.046 0.000 2.416 318 L HA 0.655 4.995 4.340 0.000 0.000 0.262 318 L C 1.538 178.391 176.870 -0.029 0.000 1.093 318 L CA -0.385 54.432 54.840 -0.037 0.000 0.801 318 L CB 1.013 43.042 42.059 -0.050 0.000 1.191 318 L HN 0.345 nan 8.230 nan 0.000 0.459 319 T N -2.659 111.885 114.554 -0.017 0.000 2.849 319 T HA 0.216 4.566 4.350 0.000 0.000 0.284 319 T C 1.427 176.118 174.700 -0.013 0.000 1.004 319 T CA -0.780 61.312 62.100 -0.014 0.000 1.021 319 T CB 0.910 69.774 68.868 -0.006 0.000 1.013 319 T HN 0.320 nan 8.240 nan 0.000 0.527 320 I N 0.798 121.357 120.570 -0.018 0.000 2.248 320 I HA -0.114 4.056 4.170 0.000 0.000 0.248 320 I C 2.307 178.424 176.117 -0.001 0.000 1.107 320 I CA 1.161 62.449 61.300 -0.021 0.000 1.373 320 I CB -1.537 36.446 38.000 -0.028 0.000 1.055 320 I HN 0.599 nan 8.210 nan 0.000 0.418 321 L N 0.870 122.096 121.223 0.005 0.000 2.017 321 L HA -0.222 4.118 4.340 0.000 0.000 0.208 321 L C 2.573 179.467 176.870 0.039 0.000 1.073 321 L CA 1.852 56.703 54.840 0.018 0.000 0.745 321 L CB -0.780 41.286 42.059 0.013 0.000 0.894 321 L HN 0.264 nan 8.230 nan 0.000 0.432 322 Q N -1.519 118.303 119.800 0.037 0.000 2.079 322 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 322 Q C 2.162 178.225 176.000 0.104 0.000 0.974 322 Q CA 1.756 57.594 55.803 0.059 0.000 0.840 322 Q CB -0.197 28.562 28.738 0.034 0.000 0.898 322 Q HN 0.439 nan 8.270 nan 0.000 0.430 323 V N 1.383 121.344 119.914 0.079 0.000 2.295 323 V HA -0.281 3.839 4.120 0.000 0.000 0.246 323 V C 1.966 178.222 176.094 0.270 0.000 1.049 323 V CA 2.009 64.393 62.300 0.140 0.000 1.024 323 V CB -0.696 31.154 31.823 0.045 0.000 0.648 323 V HN 0.406 nan 8.190 nan 0.000 0.447 324 N N 0.827 119.615 118.700 0.147 0.000 2.069 324 N HA -0.173 4.567 4.740 0.000 0.000 0.191 324 N C 1.607 177.223 175.510 0.176 0.000 1.031 324 N CA 1.759 54.895 53.050 0.142 0.000 0.852 324 N CB -0.306 38.215 38.487 0.057 0.000 1.018 324 N HN 0.439 nan 8.380 nan 0.000 0.423 325 N N -0.573 118.207 118.700 0.133 0.000 2.166 325 N HA -0.157 4.583 4.740 0.000 0.000 0.186 325 N C 1.337 176.905 175.510 0.096 0.000 1.019 325 N CA 0.759 53.865 53.050 0.093 0.000 0.856 325 N CB -0.648 37.878 38.487 0.064 0.000 0.993 325 N HN 0.465 nan 8.380 nan 0.000 0.426 326 W N 0.831 122.112 121.300 -0.032 0.000 2.355 326 W HA -0.095 4.565 4.660 -0.000 0.000 0.309 326 W C 1.711 178.106 176.519 -0.208 0.000 1.206 326 W CA 1.177 58.440 57.345 -0.137 0.000 1.284 326 W CB -0.507 28.830 29.460 -0.204 0.000 1.145 326 W HN -0.071 nan 8.180 nan 0.000 0.502 327 F N 0.177 120.246 119.950 0.199 0.000 2.186 327 F HA -0.161 4.366 4.527 0.000 0.000 0.299 327 F C 2.249 177.966 175.800 -0.137 0.000 1.090 327 F CA 1.686 59.703 58.000 0.029 0.000 1.307 327 F CB -0.889 38.141 39.000 0.050 0.000 1.019 327 F HN -0.196 nan 8.300 nan 0.000 0.489 328 I N 0.108 120.724 120.570 0.076 0.000 2.118 328 I HA -0.379 3.792 4.170 0.000 0.000 0.241 328 I C 2.059 178.108 176.117 -0.114 0.000 1.070 328 I CA 1.413 62.710 61.300 -0.004 0.000 1.327 328 I CB -0.581 37.429 38.000 0.017 0.000 1.034 328 I HN 0.133 nan 8.210 nan 0.000 0.405 329 N N 1.099 119.680 118.700 -0.197 0.000 2.166 329 N HA -0.136 4.604 4.740 0.000 0.000 0.186 329 N C 1.867 177.140 175.510 -0.396 0.000 1.019 329 N CA 1.610 54.493 53.050 -0.278 0.000 0.856 329 N CB -0.506 37.796 38.487 -0.310 0.000 0.993 329 N HN 0.395 nan 8.380 nan 0.000 0.426 330 A N 1.532 123.978 122.820 -0.623 0.000 1.877 330 A HA -0.109 4.211 4.320 0.000 0.000 0.216 330 A C 2.267 179.652 177.584 -0.331 0.000 1.186 330 A CA 1.218 52.858 52.037 -0.661 0.000 0.620 330 A CB -0.423 17.943 19.000 -1.056 0.000 0.822 330 A HN 0.216 nan 8.150 nan 0.000 0.443 331 R N -0.762 119.602 120.500 -0.227 0.000 2.081 331 R HA -0.090 4.251 4.340 0.000 0.000 0.235 331 R C 2.482 178.723 176.300 -0.098 0.000 1.131 331 R CA 1.515 57.534 56.100 -0.134 0.000 0.960 331 R CB -0.302 29.928 30.300 -0.115 0.000 0.856 331 R HN 0.505 nan 8.270 nan 0.000 0.436 332 R N 0.187 120.625 120.500 -0.103 0.000 2.091 332 R HA -0.102 4.238 4.340 0.000 0.000 0.238 332 R C 2.375 178.624 176.300 -0.086 0.000 1.136 332 R CA 1.334 57.387 56.100 -0.078 0.000 0.959 332 R CB -0.247 30.008 30.300 -0.076 0.000 0.856 332 R HN 0.191 nan 8.270 nan 0.000 0.437 333 R N 0.495 120.918 120.500 -0.129 0.000 2.081 333 R HA -0.085 4.255 4.340 0.000 0.000 0.235 333 R C 2.338 178.594 176.300 -0.073 0.000 1.131 333 R CA 1.379 57.412 56.100 -0.112 0.000 0.960 333 R CB -0.371 29.834 30.300 -0.158 0.000 0.856 333 R HN 0.233 nan 8.270 nan 0.000 0.436 334 I N 0.567 121.092 120.570 -0.076 0.000 2.208 334 I HA -0.251 3.919 4.170 0.000 0.000 0.245 334 I C 2.206 178.315 176.117 -0.013 0.000 1.097 334 I CA 1.383 62.665 61.300 -0.031 0.000 1.363 334 I CB -0.194 37.790 38.000 -0.026 0.000 1.051 334 I HN 0.114 nan 8.210 nan 0.000 0.413 335 V N -0.781 119.121 119.914 -0.019 0.000 3.649 335 V HA 0.027 4.147 4.120 0.000 0.000 0.275 335 V C 1.083 177.172 176.094 -0.007 0.000 1.281 335 V CA -0.233 62.065 62.300 -0.004 0.000 1.143 335 V CB -1.125 30.701 31.823 0.004 0.000 0.892 335 V HN 0.503 nan 8.190 nan 0.000 0.441 336 Q N 2.229 122.018 119.800 -0.018 0.000 2.392 336 Q HA 0.370 4.710 4.340 0.000 0.000 0.262 336 Q C -1.810 174.184 176.000 -0.009 0.000 1.003 336 Q CA -1.287 54.506 55.803 -0.017 0.000 0.888 336 Q CB -0.267 28.455 28.738 -0.027 0.000 1.260 336 Q HN 0.463 nan 8.270 nan 0.000 0.435 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 337 P CB 0.000 31.698 31.700 -0.003 0.000 0.726