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 1t0f_1_C DATA FIRST_RESID 505 DATA SEQUENCE IKVVKPSDWD SLPDTDLRYI YSQRQPEKTM HERLKGKGVI VDMASLFKQ 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 505 I HA 0.000 nan 4.170 nan 0.000 0.288 505 I C 0.000 176.130 176.117 0.022 0.000 1.063 505 I CA 0.000 61.310 61.300 0.016 0.000 1.566 505 I CB 0.000 38.008 38.000 0.013 0.000 1.214 506 K N 2.360 122.776 120.400 0.028 0.000 2.156 506 K HA 0.509 4.829 4.320 0.000 0.000 0.271 506 K C -0.239 176.389 176.600 0.047 0.000 0.995 506 K CA -0.493 55.814 56.287 0.034 0.000 0.890 506 K CB 1.794 34.314 32.500 0.033 0.000 1.073 506 K HN -0.177 nan 8.250 nan 0.000 0.454 507 V N 3.759 123.703 119.914 0.050 0.000 2.434 507 V HA -0.032 4.089 4.120 0.000 0.000 0.281 507 V C 0.036 176.190 176.094 0.100 0.000 1.005 507 V CA -0.328 62.015 62.300 0.071 0.000 1.089 507 V CB 0.010 31.872 31.823 0.065 0.000 0.978 507 V HN 0.445 nan 8.190 nan 0.000 0.474 508 V N 7.145 127.144 119.914 0.142 0.000 2.485 508 V HA 0.077 4.197 4.120 0.000 0.000 0.287 508 V C 0.706 176.961 176.094 0.268 0.000 1.022 508 V CA -0.205 62.219 62.300 0.207 0.000 1.067 508 V CB 0.062 32.042 31.823 0.262 0.000 0.967 508 V HN 0.785 nan 8.190 nan 0.000 0.479 509 K N 5.983 126.464 120.400 0.134 0.000 2.154 509 K HA 0.264 4.584 4.320 0.000 0.000 0.264 509 K C -1.610 174.831 176.600 -0.264 0.000 1.008 509 K CA -1.545 54.735 56.287 -0.011 0.000 0.937 509 K CB 0.803 33.277 32.500 -0.043 0.000 1.002 509 K HN 0.276 nan 8.250 nan 0.000 0.469 510 P HA -0.285 nan 4.420 nan 0.000 0.218 510 P C 1.130 178.032 177.300 -0.664 0.000 1.152 510 P CA 1.571 63.815 63.100 -1.427 0.000 0.857 510 P CB 0.128 31.210 31.700 -1.030 0.000 0.787 511 S N -2.050 113.461 115.700 -0.314 0.000 2.474 511 S HA -0.122 4.348 4.470 0.000 0.000 0.235 511 S C 1.296 175.878 174.600 -0.030 0.000 0.997 511 S CA 1.193 59.314 58.200 -0.133 0.000 0.949 511 S CB -0.754 62.395 63.200 -0.086 0.000 0.766 511 S HN 0.119 nan 8.310 nan 0.000 0.517 512 D N -0.621 119.790 120.400 0.017 0.000 2.402 512 D HA 0.147 4.787 4.640 0.000 0.000 0.216 512 D C 0.229 176.714 176.300 0.308 0.000 1.128 512 D CA -0.143 53.940 54.000 0.137 0.000 0.833 512 D CB -0.115 40.760 40.800 0.125 0.000 0.971 512 D HN 0.419 nan 8.370 nan 0.000 0.503 513 W N 2.391 123.740 121.300 0.082 0.000 2.421 513 W HA -0.090 4.570 4.660 0.000 0.000 0.270 513 W C 1.751 178.368 176.519 0.162 0.000 1.233 513 W CA 0.498 57.911 57.345 0.113 0.000 1.226 513 W CB -0.498 29.035 29.460 0.121 0.000 1.121 513 W HN 0.155 nan 8.180 nan 0.000 0.579 514 D N -0.616 119.990 120.400 0.342 0.000 2.392 514 D HA -0.104 4.536 4.640 0.000 0.000 0.228 514 D C 1.387 177.896 176.300 0.348 0.000 1.003 514 D CA 1.300 55.479 54.000 0.299 0.000 0.917 514 D CB -0.715 40.180 40.800 0.157 0.000 0.890 514 D HN 0.226 nan 8.370 nan 0.000 0.532 515 S N -0.594 115.265 115.700 0.265 0.000 2.540 515 S HA 0.179 4.649 4.470 0.000 0.000 0.218 515 S C 1.038 175.698 174.600 0.100 0.000 0.977 515 S CA -0.659 57.637 58.200 0.160 0.000 0.918 515 S CB -0.096 63.175 63.200 0.119 0.000 0.806 515 S HN 0.120 nan 8.310 nan 0.000 0.496 516 L N 1.503 122.814 121.223 0.148 0.000 2.475 516 L HA 0.428 4.768 4.340 0.000 0.000 0.253 516 L C -2.280 174.496 176.870 -0.156 0.000 1.198 516 L CA -2.469 52.389 54.840 0.031 0.000 0.814 516 L CB -0.233 41.858 42.059 0.053 0.000 1.134 516 L HN -0.014 nan 8.230 nan 0.000 0.478 517 P HA -0.003 nan 4.420 nan 0.000 0.269 517 P C -0.208 176.863 177.300 -0.382 0.000 1.215 517 P CA -0.173 62.779 63.100 -0.248 0.000 0.780 517 P CB 0.447 32.067 31.700 -0.133 0.000 0.898 518 D N 0.444 120.583 120.400 -0.435 0.000 2.158 518 D HA -0.135 4.505 4.640 0.000 0.000 0.197 518 D C 1.523 177.813 176.300 -0.016 0.000 0.995 518 D CA 1.978 55.771 54.000 -0.344 0.000 0.846 518 D CB -0.511 40.182 40.800 -0.179 0.000 0.941 518 D HN 0.486 nan 8.370 nan 0.000 0.456 519 T N -2.183 112.348 114.554 -0.039 0.000 3.107 519 T HA -0.026 4.324 4.350 0.000 0.000 0.249 519 T C 0.614 175.317 174.700 0.005 0.000 1.096 519 T CA -0.389 61.712 62.100 0.002 0.000 1.012 519 T CB 0.351 69.206 68.868 -0.022 0.000 0.977 519 T HN -0.145 nan 8.240 nan 0.000 0.527 520 D N 1.370 121.772 120.400 0.003 0.000 2.383 520 D HA 0.118 4.758 4.640 0.000 0.000 0.252 520 D C 1.302 177.600 176.300 -0.004 0.000 1.166 520 D CA -0.227 53.756 54.000 -0.027 0.000 0.879 520 D CB 0.932 41.701 40.800 -0.052 0.000 1.164 520 D HN 0.190 nan 8.370 nan 0.000 0.462 521 L N 3.842 125.024 121.223 -0.068 0.000 2.127 521 L HA -0.187 4.153 4.340 0.000 0.000 0.211 521 L C 2.510 179.315 176.870 -0.109 0.000 1.089 521 L CA 1.011 55.812 54.840 -0.065 0.000 0.757 521 L CB -0.207 41.796 42.059 -0.092 0.000 0.899 521 L HN 0.366 nan 8.230 nan 0.000 0.434 522 R N -1.132 119.180 120.500 -0.314 0.000 2.075 522 R HA -0.191 4.149 4.340 0.000 0.000 0.232 522 R C 2.305 178.584 176.300 -0.034 0.000 1.126 522 R CA 1.538 57.275 56.100 -0.604 0.000 0.963 522 R CB -0.470 28.930 30.300 -1.500 0.000 0.858 522 R HN 0.273 nan 8.270 nan 0.000 0.435 523 Y N 1.525 121.778 120.300 -0.078 0.000 2.163 523 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 523 Y C 1.920 177.870 175.900 0.083 0.000 1.136 523 Y CA 1.316 59.445 58.100 0.049 0.000 1.147 523 Y CB -0.213 38.250 38.460 0.005 0.000 0.987 523 Y HN -0.095 nan 8.280 nan 0.000 0.509 524 I N -0.685 119.906 120.570 0.034 0.000 2.208 524 I HA -0.358 3.812 4.170 0.000 0.000 0.245 524 I C 2.206 178.306 176.117 -0.028 0.000 1.097 524 I CA 1.909 63.187 61.300 -0.036 0.000 1.363 524 I CB -0.633 37.407 38.000 0.066 0.000 1.051 524 I HN 0.311 nan 8.210 nan 0.000 0.413 525 Y N 1.826 122.110 120.300 -0.027 0.000 2.181 525 Y HA -0.319 4.231 4.550 0.000 0.000 0.288 525 Y C 2.877 178.799 175.900 0.037 0.000 1.146 525 Y CA 1.726 59.856 58.100 0.049 0.000 1.164 525 Y CB -0.431 38.136 38.460 0.178 0.000 0.982 525 Y HN 0.265 nan 8.280 nan 0.000 0.515 526 S N -0.766 114.969 115.700 0.058 0.000 2.399 526 S HA -0.173 4.297 4.470 0.000 0.000 0.231 526 S C 1.432 175.899 174.600 -0.222 0.000 1.022 526 S CA 1.244 59.408 58.200 -0.059 0.000 0.983 526 S CB -0.302 62.958 63.200 0.100 0.000 0.803 526 S HN 0.543 nan 8.310 nan 0.000 0.480 527 Q N 1.268 120.874 119.800 -0.324 0.000 2.247 527 Q HA 0.233 4.573 4.340 0.000 0.000 0.204 527 Q C 0.544 176.420 176.000 -0.205 0.000 0.872 527 Q CA -0.074 55.552 55.803 -0.295 0.000 0.951 527 Q CB 0.110 28.578 28.738 -0.450 0.000 1.099 527 Q HN 0.836 nan 8.270 nan 0.000 0.501 528 R N 0.216 120.591 120.500 -0.209 0.000 2.774 528 R HA 0.153 4.493 4.340 0.000 0.000 0.269 528 R C -0.282 175.942 176.300 -0.127 0.000 1.068 528 R CA -0.267 55.742 56.100 -0.151 0.000 1.180 528 R CB 0.433 30.636 30.300 -0.162 0.000 1.077 528 R HN -0.210 nan 8.270 nan 0.000 0.513 529 Q N 2.136 121.887 119.800 -0.082 0.000 2.323 529 Q HA 0.117 4.457 4.340 0.000 0.000 0.257 529 Q C -1.578 174.383 176.000 -0.064 0.000 1.022 529 Q CA -2.301 53.465 55.803 -0.062 0.000 0.919 529 Q CB 1.280 29.997 28.738 -0.035 0.000 1.220 529 Q HN 0.551 nan 8.270 nan 0.000 0.427 530 P HA -0.211 nan 4.420 nan 0.000 0.221 530 P C 0.753 178.033 177.300 -0.034 0.000 1.145 530 P CA 1.237 64.296 63.100 -0.069 0.000 0.795 530 P CB 0.420 32.078 31.700 -0.071 0.000 0.775 531 E N 0.556 120.742 120.200 -0.024 0.000 2.481 531 E HA -0.012 4.338 4.350 0.000 0.000 0.195 531 E C 0.344 176.944 176.600 0.000 0.000 1.047 531 E CA 0.486 56.880 56.400 -0.010 0.000 0.867 531 E CB -0.057 29.638 29.700 -0.009 0.000 0.858 531 E HN 0.283 nan 8.360 nan 0.000 0.513 532 K N 0.843 121.243 120.400 -0.000 0.000 2.258 532 K HA 0.320 4.640 4.320 0.000 0.000 0.236 532 K C 0.018 176.636 176.600 0.031 0.000 1.008 532 K CA -0.548 55.749 56.287 0.017 0.000 0.869 532 K CB 1.583 34.091 32.500 0.013 0.000 1.171 532 K HN 0.051 nan 8.250 nan 0.000 0.447 533 T N -1.873 112.718 114.554 0.061 0.000 2.902 533 T HA 0.157 4.507 4.350 0.000 0.000 0.280 533 T C 1.193 175.956 174.700 0.106 0.000 0.992 533 T CA -0.745 61.411 62.100 0.092 0.000 1.015 533 T CB 0.709 69.648 68.868 0.119 0.000 1.044 533 T HN 0.314 nan 8.240 nan 0.000 0.520 534 M N 0.511 120.198 119.600 0.145 0.000 2.229 534 M HA -0.069 4.411 4.480 0.000 0.000 0.264 534 M C 2.154 178.520 176.300 0.110 0.000 1.063 534 M CA 1.454 56.845 55.300 0.150 0.000 1.114 534 M CB -1.592 31.140 32.600 0.221 0.000 1.387 534 M HN 0.933 nan 8.290 nan 0.000 0.420 535 H N 0.074 119.178 119.070 0.057 0.000 2.290 535 H HA -0.197 4.359 4.556 0.000 0.000 0.298 535 H C 1.829 177.176 175.328 0.032 0.000 1.087 535 H CA 2.285 58.357 56.048 0.040 0.000 1.291 535 H CB -0.179 29.603 29.762 0.033 0.000 1.369 535 H HN 0.505 nan 8.280 nan 0.000 0.492 536 E N -0.108 120.152 120.200 0.101 0.000 2.085 536 E HA -0.231 4.119 4.350 0.000 0.000 0.194 536 E C 2.540 179.114 176.600 -0.043 0.000 0.994 536 E CA 1.159 57.580 56.400 0.036 0.000 0.801 536 E CB -0.015 29.741 29.700 0.094 0.000 0.743 536 E HN 0.195 nan 8.360 nan 0.000 0.453 537 R N 0.684 121.174 120.500 -0.016 0.000 2.073 537 R HA -0.074 4.266 4.340 0.000 0.000 0.234 537 R C 2.268 178.543 176.300 -0.041 0.000 1.134 537 R CA 1.437 57.526 56.100 -0.018 0.000 0.952 537 R CB -0.676 29.626 30.300 0.003 0.000 0.850 537 R HN 0.262 nan 8.270 nan 0.000 0.433 538 L N 0.169 121.354 121.223 -0.063 0.000 2.141 538 L HA -0.052 4.288 4.340 0.000 0.000 0.209 538 L C 2.505 179.307 176.870 -0.113 0.000 1.094 538 L CA 1.422 56.218 54.840 -0.072 0.000 0.763 538 L CB -0.391 41.631 42.059 -0.062 0.000 0.908 538 L HN 0.237 nan 8.230 nan 0.000 0.437 539 K N 0.352 120.631 120.400 -0.201 0.000 2.097 539 K HA -0.101 4.219 4.320 0.000 0.000 0.205 539 K C 2.057 178.603 176.600 -0.090 0.000 1.050 539 K CA 1.177 57.354 56.287 -0.184 0.000 0.938 539 K CB -0.211 32.117 32.500 -0.287 0.000 0.718 539 K HN 0.279 nan 8.250 nan 0.000 0.442 540 G N 0.944 109.702 108.800 -0.070 0.000 2.432 540 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 540 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 540 G C 1.152 176.036 174.900 -0.026 0.000 1.135 540 G CA 0.610 45.690 45.100 -0.035 0.000 0.767 540 G HN 0.265 nan 8.290 nan 0.000 0.550 541 K N -0.062 120.321 120.400 -0.029 0.000 2.444 541 K HA 0.205 4.525 4.320 0.000 0.000 0.193 541 K C 1.610 178.197 176.600 -0.021 0.000 1.024 541 K CA 0.428 56.704 56.287 -0.017 0.000 1.077 541 K CB 0.344 32.839 32.500 -0.008 0.000 0.833 541 K HN 0.333 nan 8.250 nan 0.000 0.517 542 G N 0.967 109.748 108.800 -0.031 0.000 2.159 542 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 542 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 542 G C 0.833 175.715 174.900 -0.031 0.000 0.977 542 G CA 0.358 45.440 45.100 -0.029 0.000 0.652 542 G HN 0.150 nan 8.290 nan 0.000 0.531 543 V N 0.148 120.041 119.914 -0.035 0.000 2.488 543 V HA 0.231 4.351 4.120 0.000 0.000 0.246 543 V C 1.604 177.678 176.094 -0.034 0.000 1.046 543 V CA 1.604 63.885 62.300 -0.031 0.000 1.053 543 V CB -0.058 31.749 31.823 -0.027 0.000 0.679 543 V HN 0.482 nan 8.190 nan 0.000 0.458 544 I N 1.160 121.698 120.570 -0.054 0.000 2.377 544 I HA 0.478 4.648 4.170 0.000 0.000 0.293 544 I C -0.657 175.437 176.117 -0.038 0.000 0.987 544 I CA -0.439 60.830 61.300 -0.053 0.000 1.185 544 I CB 1.716 39.641 38.000 -0.125 0.000 1.341 544 I HN 0.038 nan 8.210 nan 0.000 0.455 545 V N 1.823 121.734 119.914 -0.006 0.000 3.159 545 V HA 0.652 4.772 4.120 0.000 0.000 0.308 545 V C -1.291 174.825 176.094 0.036 0.000 1.190 545 V CA -0.958 61.346 62.300 0.007 0.000 1.037 545 V CB 2.080 33.902 31.823 -0.001 0.000 1.060 545 V HN 0.751 nan 8.190 nan 0.000 0.437 546 D N 1.764 122.192 120.400 0.046 0.000 2.277 546 D HA 0.463 5.103 4.640 0.000 0.000 0.250 546 D C 0.854 177.205 176.300 0.085 0.000 1.032 546 D CA -0.978 53.061 54.000 0.065 0.000 0.947 546 D CB 1.280 42.117 40.800 0.062 0.000 1.159 546 D HN 0.478 nan 8.370 nan 0.000 0.460 547 M N 1.379 121.046 119.600 0.111 0.000 2.116 547 M HA -0.205 4.275 4.480 0.000 0.000 0.255 547 M C 1.899 178.345 176.300 0.243 0.000 1.075 547 M CA 2.135 57.550 55.300 0.190 0.000 1.087 547 M CB -1.037 31.649 32.600 0.144 0.000 1.340 547 M HN 0.700 nan 8.290 nan 0.000 0.402 548 A N -1.384 121.526 122.820 0.150 0.000 1.903 548 A HA -0.237 4.083 4.320 0.000 0.000 0.219 548 A C 2.253 179.913 177.584 0.126 0.000 1.191 548 A CA 2.577 54.697 52.037 0.138 0.000 0.638 548 A CB -1.300 17.748 19.000 0.079 0.000 0.823 548 A HN 0.581 nan 8.150 nan 0.000 0.451 549 S N -0.363 115.382 115.700 0.075 0.000 2.440 549 S HA -0.067 4.403 4.470 0.000 0.000 0.238 549 S C 1.492 176.077 174.600 -0.025 0.000 1.010 549 S CA 1.400 59.615 58.200 0.026 0.000 0.972 549 S CB -0.364 62.842 63.200 0.010 0.000 0.774 549 S HN 0.519 nan 8.310 nan 0.000 0.501 550 L N -0.807 120.387 121.223 -0.047 0.000 2.567 550 L HA 0.301 4.641 4.340 0.000 0.000 0.225 550 L C -0.334 176.150 176.870 -0.643 0.000 1.119 550 L CA 0.230 54.873 54.840 -0.329 0.000 0.871 550 L CB 0.026 41.829 42.059 -0.427 0.000 1.036 550 L HN 0.182 nan 8.230 nan 0.000 0.459 551 F N -0.837 119.115 119.950 0.002 0.000 2.593 551 F HA 0.357 4.884 4.527 0.000 0.000 0.320 551 F C 0.451 176.253 175.800 0.002 0.000 1.060 551 F CA -1.287 56.714 58.000 0.002 0.000 0.940 551 F CB 1.032 40.034 39.000 0.003 0.000 1.268 551 F HN -0.302 nan 8.300 nan 0.000 0.475 552 K N 2.436 122.955 120.400 0.199 0.000 2.511 552 K HA 0.009 4.329 4.320 0.000 0.000 0.280 552 K C -0.136 176.525 176.600 0.100 0.000 1.008 552 K CA 0.086 56.439 56.287 0.109 0.000 1.050 552 K CB 0.452 33.005 32.500 0.089 0.000 0.889 552 K HN 0.740 nan 8.250 nan 0.000 0.484 553 Q N 0.000 119.840 119.800 0.066 0.000 2.315 553 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 553 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 553 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 553 Q HN 0.000 nan 8.270 nan 0.000 0.481