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 3pnw_1_U DATA FIRST_RESID 555 DATA SEQUENCE MWKPGDECFA LYWEDNKFYR AEVEALHSSG MTAVVKFIDY GNYEEVLLSN DATA SEQUENCE IKPI 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 555 M HA 0.000 nan 4.480 nan 0.000 0.227 555 M C 0.000 176.150 176.300 -0.250 0.000 1.140 555 M CA 0.000 55.119 55.300 -0.301 0.000 0.988 555 M CB 0.000 32.254 32.600 -0.576 0.000 1.302 556 W N 3.678 124.983 121.300 0.008 0.000 2.266 556 W HA 0.516 5.176 4.660 -0.000 0.000 0.317 556 W C 0.693 177.216 176.519 0.007 0.000 1.310 556 W CA 0.419 57.767 57.345 0.005 0.000 1.207 556 W CB 0.784 30.251 29.460 0.012 0.000 1.199 556 W HN 0.608 nan 8.180 nan 0.000 0.544 557 K N 1.846 122.399 120.400 0.256 0.000 2.395 557 K HA 0.646 4.966 4.320 -0.000 0.000 0.247 557 K C -3.007 173.672 176.600 0.132 0.000 0.973 557 K CA -2.614 53.763 56.287 0.151 0.000 0.828 557 K CB 0.803 33.355 32.500 0.086 0.000 1.272 557 K HN 0.150 nan 8.250 nan 0.000 0.439 558 P HA 0.197 nan 4.420 nan 0.000 0.264 558 P C 0.923 178.254 177.300 0.052 0.000 1.193 558 P CA 1.750 64.886 63.100 0.060 0.000 0.763 558 P CB 0.410 32.139 31.700 0.048 0.000 0.810 559 G N 2.056 110.879 108.800 0.038 0.000 2.254 559 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 559 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 559 G C -0.096 174.822 174.900 0.030 0.000 1.003 559 G CA -0.395 44.721 45.100 0.027 0.000 0.622 559 G HN 0.503 nan 8.290 nan 0.000 0.507 560 D N 2.378 122.820 120.400 0.069 0.000 2.455 560 D HA 0.387 5.027 4.640 -0.000 0.000 0.241 560 D C 0.762 177.089 176.300 0.046 0.000 1.138 560 D CA 0.327 54.392 54.000 0.107 0.000 0.877 560 D CB 0.632 41.599 40.800 0.278 0.000 1.187 560 D HN 0.391 nan 8.370 nan 0.000 0.451 561 E N 0.729 120.941 120.200 0.019 0.000 2.366 561 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 561 E C 0.129 176.697 176.600 -0.053 0.000 1.051 561 E CA -0.270 56.094 56.400 -0.059 0.000 0.884 561 E CB 1.259 30.905 29.700 -0.090 0.000 1.006 561 E HN 0.610 nan 8.360 nan 0.000 0.417 562 C N 0.004 119.193 119.300 -0.184 0.000 3.314 562 C HA 0.642 5.102 4.460 -0.000 0.000 0.344 562 C C -1.339 173.477 174.990 -0.289 0.000 1.461 562 C CA -1.091 57.801 59.018 -0.209 0.000 1.249 562 C CB 0.372 27.907 27.740 -0.341 0.000 1.632 562 C HN 0.525 nan 8.230 nan 0.000 0.452 563 F N 1.982 121.951 119.950 0.032 0.000 2.361 563 F HA 0.693 5.221 4.527 0.000 0.000 0.364 563 F C 0.801 176.755 175.800 0.257 0.000 1.117 563 F CA -0.144 57.932 58.000 0.127 0.000 1.071 563 F CB 1.288 40.325 39.000 0.061 0.000 1.188 563 F HN 1.036 nan 8.300 nan 0.000 0.464 564 A N 3.632 126.743 122.820 0.485 0.000 2.312 564 A HA 0.671 4.991 4.320 -0.000 0.000 0.326 564 A C -0.994 176.970 177.584 0.632 0.000 1.172 564 A CA -0.716 51.572 52.037 0.419 0.000 0.821 564 A CB 0.878 19.821 19.000 -0.095 0.000 1.166 564 A HN 0.667 nan 8.150 nan 0.000 0.493 565 L N 2.381 123.784 121.223 0.301 0.000 2.361 565 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 565 L C -0.632 176.400 176.870 0.270 0.000 1.113 565 L CA 0.149 54.908 54.840 -0.134 0.000 0.849 565 L CB -0.025 41.813 42.059 -0.369 0.000 1.155 565 L HN 0.619 nan 8.230 nan 0.000 0.452 566 Y N 6.151 126.451 120.300 -0.001 0.000 2.316 566 Y HA 0.124 4.674 4.550 -0.000 0.000 0.331 566 Y C 0.816 176.610 175.900 -0.178 0.000 1.083 566 Y CA -1.218 56.759 58.100 -0.205 0.000 1.206 566 Y CB 0.828 38.947 38.460 -0.567 0.000 1.195 566 Y HN 0.785 nan 8.280 nan 0.000 0.497 567 W N 3.967 125.067 121.300 -0.332 0.000 2.402 567 W HA -0.131 4.529 4.660 -0.000 0.000 0.286 567 W C 0.950 177.184 176.519 -0.476 0.000 1.221 567 W CA 1.373 58.516 57.345 -0.337 0.000 1.257 567 W CB -0.473 28.841 29.460 -0.243 0.000 1.120 567 W HN 0.716 nan 8.180 nan 0.000 0.551 568 E N 1.597 120.640 120.200 -1.928 0.000 2.152 568 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 568 E C 0.937 177.091 176.600 -0.742 0.000 0.983 568 E CA 1.880 57.243 56.400 -1.728 0.000 0.818 568 E CB -0.051 28.279 29.700 -2.283 0.000 0.758 568 E HN 0.316 nan 8.360 nan 0.000 0.467 569 D N -1.974 118.102 120.400 -0.541 0.000 2.556 569 D HA 0.034 4.674 4.640 -0.000 0.000 0.237 569 D C -0.317 175.901 176.300 -0.135 0.000 1.296 569 D CA -0.339 53.522 54.000 -0.232 0.000 0.807 569 D CB -0.251 40.477 40.800 -0.121 0.000 1.084 569 D HN -0.063 nan 8.370 nan 0.000 0.510 570 N N 0.690 119.294 118.700 -0.160 0.000 2.727 570 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 570 N C -0.785 174.625 175.510 -0.166 0.000 1.048 570 N CA 0.899 53.866 53.050 -0.139 0.000 0.714 570 N CB -0.698 37.730 38.487 -0.098 0.000 0.959 570 N HN 0.558 nan 8.380 nan 0.000 0.544 571 K N -0.666 119.656 120.400 -0.129 0.000 2.443 571 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 571 K C -0.495 175.973 176.600 -0.221 0.000 0.972 571 K CA -0.603 55.579 56.287 -0.175 0.000 0.833 571 K CB 1.048 33.474 32.500 -0.124 0.000 1.317 571 K HN -0.133 nan 8.250 nan 0.000 0.441 572 F N 1.615 121.479 119.950 -0.144 0.000 2.404 572 F HA 0.340 4.867 4.527 -0.000 0.000 0.345 572 F C -0.397 175.261 175.800 -0.236 0.000 1.110 572 F CA -0.034 57.939 58.000 -0.044 0.000 1.130 572 F CB 0.570 39.518 39.000 -0.087 0.000 1.129 572 F HN 0.295 nan 8.300 nan 0.000 0.500 573 Y N 1.419 122.004 120.300 0.475 0.000 2.477 573 Y HA 0.390 4.940 4.550 -0.000 0.000 0.347 573 Y C 0.174 176.438 175.900 0.607 0.000 0.981 573 Y CA -1.426 56.943 58.100 0.449 0.000 1.033 573 Y CB 1.484 40.099 38.460 0.257 0.000 1.245 573 Y HN 0.399 nan 8.280 nan 0.000 0.455 574 R N 2.106 123.006 120.500 0.667 0.000 2.504 574 R HA 0.435 4.775 4.340 -0.000 0.000 0.291 574 R C -0.880 175.523 176.300 0.173 0.000 0.974 574 R CA 0.401 56.700 56.100 0.331 0.000 1.077 574 R CB -0.063 30.356 30.300 0.199 0.000 0.926 574 R HN 0.813 nan 8.270 nan 0.000 0.407 575 A N 3.834 126.614 122.820 -0.067 0.000 2.515 575 A HA 0.345 4.665 4.320 -0.000 0.000 0.296 575 A C -1.335 176.101 177.584 -0.247 0.000 1.094 575 A CA -0.770 51.089 52.037 -0.297 0.000 0.718 575 A CB 1.687 20.248 19.000 -0.730 0.000 1.307 575 A HN 0.793 nan 8.150 nan 0.000 0.408 576 E N 1.189 121.243 120.200 -0.243 0.000 2.158 576 E HA 0.513 4.863 4.350 -0.000 0.000 0.271 576 E C -1.151 175.344 176.600 -0.174 0.000 0.911 576 E CA -0.597 55.703 56.400 -0.167 0.000 0.767 576 E CB 1.480 31.114 29.700 -0.110 0.000 1.120 576 E HN 0.432 nan 8.360 nan 0.000 0.405 577 V N 4.255 124.086 119.914 -0.138 0.000 2.493 577 V HA 0.060 4.180 4.120 -0.000 0.000 0.292 577 V C 1.308 177.382 176.094 -0.033 0.000 1.016 577 V CA 1.379 63.611 62.300 -0.113 0.000 1.097 577 V CB 0.359 32.134 31.823 -0.079 0.000 0.947 577 V HN 0.942 nan 8.190 nan 0.000 0.479 578 E N 3.948 124.145 120.200 -0.005 0.000 2.099 578 E HA 0.592 4.942 4.350 -0.000 0.000 0.191 578 E C 0.853 177.488 176.600 0.059 0.000 0.962 578 E CA 0.895 57.335 56.400 0.066 0.000 0.826 578 E CB 0.302 30.108 29.700 0.178 0.000 0.788 578 E HN 1.118 nan 8.360 nan 0.000 0.461 579 A N -0.842 122.008 122.820 0.050 0.000 2.572 579 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 579 A C -1.333 176.281 177.584 0.050 0.000 1.072 579 A CA -0.528 51.536 52.037 0.046 0.000 0.691 579 A CB 1.316 20.340 19.000 0.041 0.000 1.291 579 A HN 0.315 nan 8.150 nan 0.000 0.404 580 L N 2.325 123.583 121.223 0.059 0.000 2.341 580 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 580 L C 0.049 176.977 176.870 0.098 0.000 1.005 580 L CA -0.771 54.121 54.840 0.086 0.000 0.818 580 L CB 1.707 43.825 42.059 0.098 0.000 1.259 580 L HN 0.847 nan 8.230 nan 0.000 0.418 581 H N 1.509 120.599 119.070 0.033 0.000 2.652 581 H HA 0.062 4.618 4.556 0.000 0.000 0.349 581 H C 0.935 176.283 175.328 0.032 0.000 1.099 581 H CA 0.333 56.398 56.048 0.028 0.000 1.417 581 H CB 1.832 31.610 29.762 0.026 0.000 1.457 581 H HN 0.777 nan 8.280 nan 0.000 0.568 582 S N 1.935 117.637 115.700 0.003 0.000 2.500 582 S HA -0.184 4.286 4.470 -0.000 0.000 0.239 582 S C 1.978 176.695 174.600 0.196 0.000 0.989 582 S CA 0.960 59.202 58.200 0.069 0.000 0.951 582 S CB -0.318 62.856 63.200 -0.043 0.000 0.759 582 S HN 0.628 nan 8.310 nan 0.000 0.523 583 S N 0.970 116.925 115.700 0.424 0.000 2.428 583 S HA 0.304 4.774 4.470 -0.000 0.000 0.230 583 S C 1.849 176.522 174.600 0.121 0.000 1.014 583 S CA 0.710 59.032 58.200 0.204 0.000 0.957 583 S CB -1.112 62.125 63.200 0.061 0.000 0.784 583 S HN 1.535 nan 8.310 nan 0.000 0.499 584 G N 0.817 109.704 108.800 0.145 0.000 2.143 584 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 584 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 584 G C 0.649 175.601 174.900 0.087 0.000 0.981 584 G CA 0.603 45.770 45.100 0.111 0.000 0.665 584 G HN 0.442 nan 8.290 nan 0.000 0.528 585 M N 0.450 120.077 119.600 0.045 0.000 2.514 585 M HA 0.209 4.689 4.480 -0.000 0.000 0.258 585 M C 1.206 177.511 176.300 0.009 0.000 1.159 585 M CA 1.752 57.061 55.300 0.014 0.000 1.116 585 M CB -0.270 32.308 32.600 -0.037 0.000 1.333 585 M HN 0.618 nan 8.290 nan 0.000 0.487 586 T N -1.268 113.291 114.554 0.008 0.000 2.883 586 T HA 0.862 5.212 4.350 -0.000 0.000 0.296 586 T C -0.985 173.749 174.700 0.058 0.000 1.117 586 T CA -0.874 61.235 62.100 0.015 0.000 1.006 586 T CB 2.745 71.596 68.868 -0.029 0.000 1.191 586 T HN 0.153 nan 8.240 nan 0.000 0.508 587 A N 0.919 123.755 122.820 0.025 0.000 2.486 587 A HA 0.736 5.056 4.320 -0.000 0.000 0.300 587 A C -0.696 176.900 177.584 0.021 0.000 1.048 587 A CA -0.817 51.226 52.037 0.010 0.000 0.696 587 A CB 1.723 20.672 19.000 -0.086 0.000 1.278 587 A HN 0.876 nan 8.150 nan 0.000 0.405 588 V N 2.197 122.138 119.914 0.045 0.000 2.530 588 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 588 V C 0.341 176.444 176.094 0.014 0.000 1.048 588 V CA 0.035 62.376 62.300 0.069 0.000 0.997 588 V CB 1.061 32.952 31.823 0.114 0.000 0.987 588 V HN 1.115 nan 8.190 nan 0.000 0.477 589 V N 2.355 122.251 119.914 -0.029 0.000 2.914 589 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 589 V C -0.552 175.397 176.094 -0.241 0.000 1.084 589 V CA -1.162 61.020 62.300 -0.196 0.000 0.963 589 V CB 1.929 33.498 31.823 -0.423 0.000 1.025 589 V HN 0.814 nan 8.190 nan 0.000 0.432 590 K N 2.747 122.919 120.400 -0.379 0.000 2.367 590 K HA 0.491 4.811 4.320 -0.000 0.000 0.263 590 K C -1.278 175.081 176.600 -0.401 0.000 1.000 590 K CA -0.597 55.358 56.287 -0.554 0.000 0.891 590 K CB 0.728 32.785 32.500 -0.738 0.000 1.117 590 K HN 0.649 nan 8.250 nan 0.000 0.443 591 F N 4.344 124.166 119.950 -0.213 0.000 2.578 591 F HA 0.028 4.555 4.527 -0.000 0.000 0.376 591 F C 1.592 177.319 175.800 -0.122 0.000 1.085 591 F CA 0.128 58.041 58.000 -0.143 0.000 1.260 591 F CB 0.422 39.289 39.000 -0.221 0.000 1.095 591 F HN 0.533 nan 8.300 nan 0.000 0.573 592 I N 1.666 122.292 120.570 0.094 0.000 2.406 592 I HA -0.189 3.981 4.170 -0.000 0.000 0.249 592 I C 1.623 177.757 176.117 0.027 0.000 1.122 592 I CA 0.878 62.193 61.300 0.025 0.000 1.431 592 I CB -0.147 37.866 38.000 0.022 0.000 1.087 592 I HN 0.585 nan 8.210 nan 0.000 0.424 593 D N 0.095 120.546 120.400 0.084 0.000 2.149 593 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 593 D C 1.534 177.721 176.300 -0.189 0.000 0.972 593 D CA 1.709 55.708 54.000 -0.002 0.000 0.835 593 D CB 0.037 40.914 40.800 0.129 0.000 0.966 593 D HN 0.361 nan 8.370 nan 0.000 0.476 594 Y N -0.841 119.414 120.300 -0.075 0.000 2.430 594 Y HA 0.305 4.855 4.550 -0.000 0.000 0.248 594 Y C 1.634 177.500 175.900 -0.057 0.000 1.108 594 Y CA 0.243 58.290 58.100 -0.088 0.000 1.264 594 Y CB 0.989 39.349 38.460 -0.166 0.000 1.172 594 Y HN 0.001 nan 8.280 nan 0.000 0.520 595 G N 1.529 110.359 108.800 0.049 0.000 2.160 595 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 595 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 595 G C -0.291 174.592 174.900 -0.027 0.000 1.008 595 G CA 0.251 45.333 45.100 -0.029 0.000 0.724 595 G HN 0.450 nan 8.290 nan 0.000 0.514 596 N N 0.036 118.763 118.700 0.045 0.000 2.472 596 N HA 0.430 5.170 4.740 -0.000 0.000 0.277 596 N C -0.555 175.033 175.510 0.129 0.000 1.081 596 N CA -0.448 52.688 53.050 0.143 0.000 0.973 596 N CB 1.049 39.629 38.487 0.154 0.000 1.105 596 N HN 0.145 nan 8.380 nan 0.000 0.470 597 Y N 0.535 120.948 120.300 0.187 0.000 2.304 597 Y HA 0.302 4.852 4.550 0.000 0.000 0.328 597 Y C 0.637 176.674 175.900 0.229 0.000 1.123 597 Y CA -0.145 58.054 58.100 0.166 0.000 1.218 597 Y CB 0.962 39.478 38.460 0.095 0.000 1.207 597 Y HN 0.400 nan 8.280 nan 0.000 0.495 598 E N 1.383 121.803 120.200 0.366 0.000 2.383 598 E HA 0.178 4.528 4.350 -0.000 0.000 0.275 598 E C -1.396 175.345 176.600 0.235 0.000 0.918 598 E CA -0.971 55.648 56.400 0.365 0.000 0.764 598 E CB 2.493 32.569 29.700 0.626 0.000 1.252 598 E HN 0.654 nan 8.360 nan 0.000 0.449 599 E N 1.609 121.914 120.200 0.176 0.000 2.200 599 E HA 0.415 4.765 4.350 -0.000 0.000 0.283 599 E C -0.672 176.004 176.600 0.126 0.000 1.015 599 E CA -0.626 55.844 56.400 0.117 0.000 0.819 599 E CB 1.170 30.915 29.700 0.074 0.000 1.081 599 E HN 0.332 nan 8.360 nan 0.000 0.397 600 V N 1.885 121.855 119.914 0.093 0.000 2.914 600 V HA 0.509 4.629 4.120 -0.000 0.000 0.314 600 V C -0.311 175.810 176.094 0.045 0.000 1.084 600 V CA -1.146 61.209 62.300 0.093 0.000 0.963 600 V CB 1.433 33.323 31.823 0.111 0.000 1.025 600 V HN 0.638 nan 8.190 nan 0.000 0.432 601 L N 2.744 123.998 121.223 0.052 0.000 2.426 601 L HA 0.257 4.597 4.340 -0.000 0.000 0.271 601 L C 1.499 178.394 176.870 0.042 0.000 1.169 601 L CA -0.278 54.587 54.840 0.042 0.000 0.836 601 L CB 0.764 42.855 42.059 0.053 0.000 1.112 601 L HN 0.724 nan 8.230 nan 0.000 0.465 602 L N 1.640 122.887 121.223 0.039 0.000 2.265 602 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 602 L C 2.437 179.385 176.870 0.129 0.000 1.117 602 L CA 1.165 56.032 54.840 0.044 0.000 0.782 602 L CB -0.350 41.783 42.059 0.123 0.000 0.914 602 L HN 0.897 nan 8.230 nan 0.000 0.441 603 S N -1.326 114.452 115.700 0.129 0.000 2.555 603 S HA -0.038 4.432 4.470 -0.000 0.000 0.230 603 S C 1.163 175.874 174.600 0.186 0.000 0.978 603 S CA 0.478 58.769 58.200 0.152 0.000 0.934 603 S CB -0.225 63.045 63.200 0.117 0.000 0.766 603 S HN 0.414 nan 8.310 nan 0.000 0.533 604 N N 1.703 120.514 118.700 0.185 0.000 2.328 604 N HA 0.375 5.115 4.740 -0.000 0.000 0.247 604 N C -0.351 175.375 175.510 0.360 0.000 1.165 604 N CA -0.142 53.079 53.050 0.285 0.000 0.873 604 N CB 0.678 39.271 38.487 0.177 0.000 1.125 604 N HN 0.744 nan 8.380 nan 0.000 0.513 605 I N -2.707 117.993 120.570 0.216 0.000 2.545 605 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 605 I C -0.781 175.437 176.117 0.168 0.000 1.040 605 I CA -0.837 60.532 61.300 0.116 0.000 1.068 605 I CB 2.112 39.927 38.000 -0.309 0.000 1.251 605 I HN -0.327 nan 8.210 nan 0.000 0.424 606 K N 5.659 126.157 120.400 0.164 0.000 2.156 606 K HA 0.585 4.905 4.320 -0.000 0.000 0.250 606 K C -2.641 174.188 176.600 0.382 0.000 0.955 606 K CA -1.752 54.666 56.287 0.218 0.000 0.855 606 K CB 1.670 34.175 32.500 0.009 0.000 1.101 606 K HN 0.456 nan 8.250 nan 0.000 0.434 607 P HA 0.084 nan 4.420 nan 0.000 0.274 607 P C -0.032 177.343 177.300 0.126 0.000 1.231 607 P CA -0.322 62.957 63.100 0.298 0.000 0.790 607 P CB 0.542 32.299 31.700 0.094 0.000 0.951 608 I N 0.000 120.550 120.570 -0.033 0.000 2.984 608 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 608 I CA 0.000 61.195 61.300 -0.174 0.000 1.566 608 I CB 0.000 37.825 38.000 -0.292 0.000 1.214 608 I HN 0.000 nan 8.210 nan 0.000 0.494