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 2y0n_1_E DATA FIRST_RESID 551 DATA SEQUENCE PEVTSFFPXX XXXESLLITP FLPVVAFGRP LPKLAPQNFE LPWL 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 551 P HA 0.000 nan 4.420 nan 0.000 0.216 551 P C 0.000 177.298 177.300 -0.003 0.000 1.155 551 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 551 P CB 0.000 31.701 31.700 0.002 0.000 0.726 552 E N 0.039 120.234 120.200 -0.008 0.000 3.056 552 E HA 0.509 4.857 4.350 -0.003 0.000 0.275 552 E C -0.224 176.363 176.600 -0.022 0.000 1.468 552 E CA -0.880 55.512 56.400 -0.014 0.000 1.219 552 E CB 0.832 30.521 29.700 -0.018 0.000 1.119 552 E HN 0.004 nan 8.360 nan 0.000 0.710 553 V N -0.107 119.782 119.914 -0.041 0.000 2.903 553 V HA 0.207 4.325 4.120 -0.003 0.000 0.289 553 V C -0.308 175.713 176.094 -0.121 0.000 1.355 553 V CA 0.349 62.605 62.300 -0.074 0.000 0.953 553 V CB 1.914 33.694 31.823 -0.072 0.000 1.102 553 V HN 0.908 nan 8.190 nan 0.000 0.435 554 T N 1.141 115.610 114.554 -0.142 0.000 2.969 554 T HA 0.425 4.773 4.350 -0.003 0.000 0.258 554 T C 0.477 175.047 174.700 -0.217 0.000 0.962 554 T CA 0.562 62.571 62.100 -0.152 0.000 0.903 554 T CB 0.311 69.129 68.868 -0.083 0.000 1.177 554 T HN 1.412 nan 8.240 nan 0.000 0.511 555 S N -0.395 115.161 115.700 -0.241 0.000 2.543 555 S HA 0.561 5.029 4.470 -0.003 0.000 0.271 555 S C -0.582 173.902 174.600 -0.193 0.000 1.148 555 S CA -0.743 57.331 58.200 -0.210 0.000 0.914 555 S CB 0.620 63.816 63.200 -0.007 0.000 1.096 555 S HN 0.078 nan 8.310 nan 0.000 0.471 556 F N 2.491 122.504 119.950 0.104 0.000 2.456 556 F HA 0.352 4.876 4.527 -0.003 0.000 0.298 556 F C 0.712 176.458 175.800 -0.091 0.000 1.104 556 F CA -0.041 57.944 58.000 -0.026 0.000 1.435 556 F CB -0.150 38.779 39.000 -0.117 0.000 1.078 556 F HN 0.429 nan 8.300 nan 0.000 0.546 557 F N 1.405 121.447 119.950 0.153 0.000 2.399 557 F HA 0.367 4.892 4.527 -0.003 0.000 0.342 557 F C -1.298 174.532 175.800 0.050 0.000 1.106 557 F CA -2.578 55.478 58.000 0.094 0.000 1.196 557 F CB -0.365 38.679 39.000 0.075 0.000 1.163 557 F HN -0.234 nan 8.300 nan 0.000 0.547 565 S N 0.906 116.624 115.700 0.030 0.000 2.603 565 S HA -0.019 4.449 4.470 -0.003 0.000 0.229 565 S C 1.585 176.202 174.600 0.029 0.000 0.972 565 S CA 0.294 58.511 58.200 0.028 0.000 0.935 565 S CB 0.091 63.308 63.200 0.028 0.000 0.769 565 S HN 0.233 nan 8.310 nan 0.000 0.536 566 L N 0.429 121.672 121.223 0.033 0.000 2.492 566 L HA 0.448 4.786 4.340 -0.003 0.000 0.223 566 L C 0.368 177.254 176.870 0.026 0.000 1.132 566 L CA 0.410 55.269 54.840 0.032 0.000 0.850 566 L CB -0.789 41.300 42.059 0.051 0.000 0.966 566 L HN 0.291 nan 8.230 nan 0.000 0.454 567 L N -0.825 120.410 121.223 0.020 0.000 2.452 567 L HA 0.148 4.486 4.340 -0.003 0.000 0.267 567 L C -0.121 176.747 176.870 -0.003 0.000 1.188 567 L CA 0.683 55.528 54.840 0.007 0.000 0.821 567 L CB 0.595 42.655 42.059 0.001 0.000 1.102 567 L HN -0.118 nan 8.230 nan 0.000 0.470 568 I N 0.826 121.385 120.570 -0.018 0.000 2.406 568 I HA 0.242 4.410 4.170 -0.003 0.000 0.290 568 I C -0.384 175.671 176.117 -0.104 0.000 0.999 568 I CA -0.200 61.081 61.300 -0.033 0.000 1.124 568 I CB 1.692 39.687 38.000 -0.007 0.000 1.289 568 I HN 0.511 nan 8.210 nan 0.000 0.441 569 T N 7.604 122.038 114.554 -0.200 0.000 2.728 569 T HA 0.304 4.652 4.350 -0.003 0.000 0.296 569 T C -2.345 171.995 174.700 -0.599 0.000 0.940 569 T CA -1.143 60.705 62.100 -0.420 0.000 1.013 569 T CB 0.418 68.915 68.868 -0.618 0.000 0.912 569 T HN 0.306 nan 8.240 nan 0.000 0.484 570 P HA 0.239 nan 4.420 nan 0.000 0.267 570 P C -0.840 176.225 177.300 -0.391 0.000 1.209 570 P CA -0.198 62.744 63.100 -0.263 0.000 0.763 570 P CB 0.317 31.940 31.700 -0.128 0.000 0.816 571 F N 1.660 121.611 119.950 0.002 0.000 2.509 571 F HA 0.377 4.902 4.527 -0.004 0.000 0.334 571 F C 0.684 176.485 175.800 0.001 0.000 1.060 571 F CA -1.216 56.785 58.000 0.001 0.000 0.997 571 F CB 0.618 39.618 39.000 0.001 0.000 1.271 571 F HN 0.094 nan 8.300 nan 0.000 0.488 572 L N 4.905 126.262 121.223 0.224 0.000 2.278 572 L HA 0.452 4.790 4.340 -0.003 0.000 0.287 572 L C -2.074 174.850 176.870 0.091 0.000 1.072 572 L CA -1.592 53.316 54.840 0.113 0.000 0.819 572 L CB -0.324 41.786 42.059 0.085 0.000 1.176 572 L HN 0.337 nan 8.230 nan 0.000 0.435 573 P HA 0.187 nan 4.420 nan 0.000 0.277 573 P C -1.012 176.302 177.300 0.024 0.000 1.240 573 P CA -0.424 62.703 63.100 0.045 0.000 0.798 573 P CB 1.193 32.918 31.700 0.041 0.000 0.979 574 V N 2.438 122.359 119.914 0.012 0.000 2.432 574 V HA 0.137 4.255 4.120 -0.003 0.000 0.271 574 V C 0.331 176.420 176.094 -0.007 0.000 1.046 574 V CA -0.283 62.015 62.300 -0.004 0.000 0.945 574 V CB 1.295 33.112 31.823 -0.010 0.000 0.992 574 V HN 0.275 nan 8.190 nan 0.000 0.471 575 V N 4.755 124.656 119.914 -0.022 0.000 2.448 575 V HA 0.830 4.948 4.120 -0.003 0.000 0.295 575 V C 0.218 176.262 176.094 -0.083 0.000 1.025 575 V CA -0.516 61.769 62.300 -0.026 0.000 0.859 575 V CB 1.624 33.440 31.823 -0.013 0.000 0.988 575 V HN 0.948 nan 8.190 nan 0.000 0.431 576 A N 3.381 126.146 122.820 -0.093 0.000 2.355 576 A HA 0.853 5.171 4.320 -0.003 0.000 0.317 576 A C -0.247 177.236 177.584 -0.168 0.000 1.094 576 A CA -0.607 51.245 52.037 -0.308 0.000 0.764 576 A CB 0.363 19.144 19.000 -0.364 0.000 1.230 576 A HN 1.131 nan 8.150 nan 0.000 0.448 577 F N 0.849 120.804 119.950 0.009 0.000 3.097 577 F HA -0.238 4.289 4.527 -0.000 0.000 0.278 577 F C 1.594 177.400 175.800 0.010 0.000 0.917 577 F CA 1.433 59.439 58.000 0.009 0.000 0.962 577 F CB -1.672 37.335 39.000 0.010 0.000 0.964 577 F HN 1.910 nan 8.300 nan 0.000 0.668 578 G N -1.000 107.858 108.800 0.095 0.000 2.148 578 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.254 578 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.254 578 G C 0.312 175.257 174.900 0.074 0.000 0.981 578 G CA 0.180 45.324 45.100 0.073 0.000 0.670 578 G HN 0.551 nan 8.290 nan 0.000 0.528 579 R N -0.366 120.190 120.500 0.094 0.000 2.795 579 R HA 0.483 4.821 4.340 -0.003 0.000 0.275 579 R C -2.869 173.470 176.300 0.064 0.000 0.981 579 R CA -2.008 54.139 56.100 0.080 0.000 0.917 579 R CB 1.584 31.942 30.300 0.096 0.000 1.202 579 R HN -0.020 nan 8.270 nan 0.000 0.469 580 P HA 0.090 nan 4.420 nan 0.000 0.268 580 P C -0.209 177.120 177.300 0.049 0.000 1.205 580 P CA 0.005 63.130 63.100 0.042 0.000 0.771 580 P CB 0.515 32.239 31.700 0.039 0.000 0.858 581 L N 5.182 126.427 121.223 0.037 0.000 2.367 581 L HA 0.263 4.601 4.340 -0.003 0.000 0.275 581 L C -1.252 175.640 176.870 0.036 0.000 1.129 581 L CA -1.367 53.498 54.840 0.043 0.000 0.839 581 L CB 0.289 42.364 42.059 0.027 0.000 1.133 581 L HN 0.353 nan 8.230 nan 0.000 0.453 582 P HA 0.203 nan 4.420 nan 0.000 0.281 582 P C -1.190 176.125 177.300 0.024 0.000 1.281 582 P CA -0.925 62.194 63.100 0.032 0.000 0.811 582 P CB 0.957 32.678 31.700 0.036 0.000 1.154 583 K N 0.675 121.086 120.400 0.019 0.000 2.412 583 K HA 0.298 4.616 4.320 -0.003 0.000 0.281 583 K C -0.878 175.732 176.600 0.017 0.000 1.027 583 K CA -0.043 56.251 56.287 0.013 0.000 0.989 583 K CB -0.331 32.175 32.500 0.009 0.000 0.935 583 K HN 0.350 nan 8.250 nan 0.000 0.475 584 L N 3.900 125.132 121.223 0.016 0.000 2.409 584 L HA 0.484 4.822 4.340 -0.003 0.000 0.272 584 L C -0.496 176.382 176.870 0.013 0.000 0.980 584 L CA -1.120 53.731 54.840 0.018 0.000 0.826 584 L CB 2.019 44.094 42.059 0.027 0.000 1.268 584 L HN 0.745 nan 8.230 nan 0.000 0.407 585 A N 4.222 127.049 122.820 0.011 0.000 2.366 585 A HA 0.688 5.006 4.320 -0.003 0.000 0.272 585 A C -2.087 175.504 177.584 0.012 0.000 1.135 585 A CA -1.181 50.860 52.037 0.008 0.000 0.804 585 A CB -0.414 18.589 19.000 0.004 0.000 1.064 585 A HN 0.501 nan 8.150 nan 0.000 0.499 586 P HA 0.003 nan 4.420 nan 0.000 0.266 586 P C -0.467 176.842 177.300 0.015 0.000 1.162 586 P CA 0.661 63.770 63.100 0.014 0.000 0.758 586 P CB 0.213 31.918 31.700 0.008 0.000 0.774 587 Q N 1.709 121.523 119.800 0.024 0.000 2.468 587 Q HA 0.173 4.511 4.340 -0.003 0.000 0.263 587 Q C -1.353 174.670 176.000 0.039 0.000 0.979 587 Q CA -0.704 55.111 55.803 0.021 0.000 0.932 587 Q CB 1.129 29.877 28.738 0.016 0.000 1.462 587 Q HN 0.282 nan 8.270 nan 0.000 0.403 588 N N 2.854 121.570 118.700 0.026 0.000 2.475 588 N HA 0.122 4.860 4.740 -0.003 0.000 0.267 588 N C -0.695 174.848 175.510 0.055 0.000 1.169 588 N CA 0.183 53.259 53.050 0.044 0.000 0.947 588 N CB 0.218 38.716 38.487 0.018 0.000 1.061 588 N HN 0.449 nan 8.380 nan 0.000 0.466 589 F N 2.013 121.941 119.950 -0.037 0.000 2.608 589 F HA -0.004 4.522 4.527 -0.002 0.000 0.380 589 F C 0.470 176.227 175.800 -0.072 0.000 1.083 589 F CA 0.456 58.426 58.000 -0.049 0.000 1.266 589 F CB 0.373 39.345 39.000 -0.046 0.000 1.076 589 F HN 0.433 nan 8.300 nan 0.000 0.574 590 E N 4.764 124.454 120.200 -0.851 0.000 2.331 590 E HA 0.377 4.725 4.350 -0.003 0.000 0.275 590 E C -1.437 174.623 176.600 -0.900 0.000 0.895 590 E CA -0.940 55.056 56.400 -0.673 0.000 0.753 590 E CB 1.897 31.387 29.700 -0.350 0.000 1.216 590 E HN 0.504 nan 8.360 nan 0.000 0.434 591 L N 3.854 124.638 121.223 -0.731 0.000 2.319 591 L HA 0.262 4.600 4.340 -0.003 0.000 0.280 591 L C -1.703 174.786 176.870 -0.635 0.000 1.099 591 L CA -1.381 52.949 54.840 -0.851 0.000 0.828 591 L CB 0.558 41.975 42.059 -1.070 0.000 1.150 591 L HN 0.436 nan 8.230 nan 0.000 0.442 592 P HA -0.119 nan 4.420 nan 0.000 0.240 592 P C -0.631 176.781 177.300 0.188 0.000 1.186 592 P CA 0.768 63.853 63.100 -0.025 0.000 0.755 592 P CB -0.283 31.517 31.700 0.166 0.000 0.870 593 W N -0.399 120.868 121.300 -0.055 0.000 1.402 593 W HA 0.499 5.157 4.660 -0.004 0.000 0.300 593 W C -0.459 176.041 176.519 -0.032 0.000 0.853 593 W CA -1.579 55.744 57.345 -0.035 0.000 2.057 593 W CB -0.941 28.505 29.460 -0.023 0.000 2.087 593 W HN -0.213 nan 8.180 nan 0.000 0.466 594 L N 0.000 121.179 121.223 -0.074 0.000 0.000 594 L HA 0.000 4.338 4.340 -0.003 0.000 0.000 594 L CA 0.000 54.789 54.840 -0.085 0.000 0.000 594 L CB 0.000 42.053 42.059 -0.010 0.000 0.000 594 L HN 0.000 nan 8.230 nan 0.000 0.000