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 3pmt_1_A DATA FIRST_RESID 554 DATA SEQUENCE KMWKPGDECF ALYWEDNKFY RAEVEALHSS GMTAVVKFID YGNYEEVLLS DATA SEQUENCE NIKPI 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 554 K HA 0.000 nan 4.320 nan 0.000 0.191 554 K C 0.000 176.362 176.600 -0.397 0.000 0.988 554 K CA 0.000 56.068 56.287 -0.364 0.000 0.838 554 K CB 0.000 32.155 32.500 -0.575 0.000 1.064 555 M N 2.398 121.813 119.600 -0.310 0.000 2.084 555 M HA 0.727 5.175 4.480 -0.054 0.000 0.351 555 M C -0.314 175.849 176.300 -0.228 0.000 1.240 555 M CA -0.718 54.476 55.300 -0.176 0.000 1.083 555 M CB -0.620 31.937 32.600 -0.072 0.000 1.593 555 M HN 0.710 nan 8.290 nan 0.000 0.463 556 W N 2.994 124.304 121.300 0.017 0.000 2.202 556 W HA 0.602 5.232 4.660 -0.050 0.000 0.332 556 W C 0.567 177.093 176.519 0.012 0.000 1.263 556 W CA -0.224 57.129 57.345 0.014 0.000 1.223 556 W CB 0.832 30.304 29.460 0.021 0.000 1.128 556 W HN 0.550 nan 8.180 nan 0.000 0.573 557 K N 2.637 123.203 120.400 0.277 0.000 2.318 557 K HA 0.429 4.717 4.320 -0.054 0.000 0.249 557 K C -2.510 174.188 176.600 0.162 0.000 0.942 557 K CA -2.344 54.043 56.287 0.166 0.000 0.808 557 K CB 1.135 33.693 32.500 0.096 0.000 1.189 557 K HN -0.004 nan 8.250 nan 0.000 0.428 558 P HA 0.012 nan 4.420 nan 0.000 0.266 558 P C 0.696 178.039 177.300 0.071 0.000 1.195 558 P CA 0.916 64.063 63.100 0.078 0.000 0.768 558 P CB 0.420 32.156 31.700 0.060 0.000 0.838 559 G N 1.593 110.428 108.800 0.058 0.000 2.234 559 G HA2 -0.191 3.736 3.960 -0.054 0.000 0.235 559 G HA3 -0.191 3.736 3.960 -0.054 0.000 0.235 559 G C -0.067 174.867 174.900 0.057 0.000 0.997 559 G CA -0.294 44.835 45.100 0.047 0.000 0.623 559 G HN 0.511 nan 8.290 nan 0.000 0.514 560 D N 2.221 122.684 120.400 0.106 0.000 2.424 560 D HA 0.422 5.030 4.640 -0.054 0.000 0.244 560 D C 0.693 177.059 176.300 0.111 0.000 1.134 560 D CA 0.253 54.350 54.000 0.162 0.000 0.881 560 D CB 0.682 41.706 40.800 0.374 0.000 1.191 560 D HN 0.319 nan 8.370 nan 0.000 0.445 561 E N 0.825 121.071 120.200 0.076 0.000 2.343 561 E HA 0.371 4.689 4.350 -0.054 0.000 0.269 561 E C 0.191 176.797 176.600 0.010 0.000 1.047 561 E CA -0.398 55.996 56.400 -0.010 0.000 0.874 561 E CB 1.169 30.835 29.700 -0.057 0.000 1.033 561 E HN 0.585 nan 8.360 nan 0.000 0.409 562 C N -0.184 119.032 119.300 -0.141 0.000 3.314 562 C HA 0.693 5.120 4.460 -0.054 0.000 0.344 562 C C -1.151 173.639 174.990 -0.334 0.000 1.461 562 C CA -1.155 57.760 59.018 -0.172 0.000 1.249 562 C CB 0.288 27.895 27.740 -0.221 0.000 1.632 562 C HN 0.508 nan 8.230 nan 0.000 0.452 563 F N 1.505 121.526 119.950 0.117 0.000 2.436 563 F HA 0.739 5.232 4.527 -0.057 0.000 0.340 563 F C 0.718 176.691 175.800 0.289 0.000 1.113 563 F CA 0.012 58.133 58.000 0.202 0.000 1.022 563 F CB 1.642 40.737 39.000 0.159 0.000 1.128 563 F HN 1.065 nan 8.300 nan 0.000 0.466 564 A N 3.177 126.313 122.820 0.526 0.000 2.386 564 A HA 0.722 5.010 4.320 -0.054 0.000 0.311 564 A C -1.504 176.331 177.584 0.418 0.000 1.068 564 A CA -0.800 51.471 52.037 0.390 0.000 0.743 564 A CB 1.312 20.339 19.000 0.044 0.000 1.258 564 A HN 0.725 nan 8.150 nan 0.000 0.429 565 L N 1.945 123.180 121.223 0.019 0.000 2.360 565 L HA 0.348 4.656 4.340 -0.054 0.000 0.276 565 L C -0.727 176.212 176.870 0.115 0.000 1.121 565 L CA 0.141 54.761 54.840 -0.366 0.000 0.845 565 L CB 0.146 41.831 42.059 -0.624 0.000 1.143 565 L HN 0.626 nan 8.230 nan 0.000 0.452 566 Y N 6.268 126.542 120.300 -0.043 0.000 2.327 566 Y HA 0.158 4.670 4.550 -0.063 0.000 0.336 566 Y C 0.823 176.601 175.900 -0.203 0.000 1.035 566 Y CA -0.656 57.361 58.100 -0.138 0.000 1.165 566 Y CB 0.822 39.037 38.460 -0.407 0.000 1.181 566 Y HN 0.778 nan 8.280 nan 0.000 0.494 567 W N 4.151 125.041 121.300 -0.683 0.000 2.342 567 W HA -0.207 4.450 4.660 -0.005 0.000 0.297 567 W C 1.038 177.305 176.519 -0.419 0.000 1.213 567 W CA 1.689 58.748 57.345 -0.478 0.000 1.251 567 W CB -0.549 28.652 29.460 -0.431 0.000 1.136 567 W HN 0.721 nan 8.180 nan 0.000 0.526 568 E N 1.621 120.821 120.200 -1.667 0.000 2.107 568 E HA -0.210 4.108 4.350 -0.054 0.000 0.191 568 E C 1.319 177.640 176.600 -0.465 0.000 0.982 568 E CA 1.818 57.444 56.400 -1.290 0.000 0.809 568 E CB -0.098 28.631 29.700 -1.618 0.000 0.756 568 E HN 0.297 nan 8.360 nan 0.000 0.459 569 D N -1.582 118.638 120.400 -0.299 0.000 2.500 569 D HA 0.003 4.611 4.640 -0.054 0.000 0.217 569 D C -0.169 176.078 176.300 -0.089 0.000 1.159 569 D CA -0.246 53.679 54.000 -0.125 0.000 0.828 569 D CB -0.149 40.623 40.800 -0.048 0.000 1.039 569 D HN -0.026 nan 8.370 nan 0.000 0.512 570 N N 0.733 119.360 118.700 -0.121 0.000 2.721 570 N HA -0.177 4.531 4.740 -0.054 0.000 0.249 570 N C -0.837 174.586 175.510 -0.146 0.000 1.072 570 N CA 0.824 53.797 53.050 -0.127 0.000 0.710 570 N CB -0.849 37.591 38.487 -0.077 0.000 0.993 570 N HN 0.551 nan 8.380 nan 0.000 0.547 571 K N -0.286 120.029 120.400 -0.142 0.000 2.259 571 K HA 0.461 4.748 4.320 -0.054 0.000 0.249 571 K C -0.260 176.146 176.600 -0.323 0.000 0.942 571 K CA -0.559 55.603 56.287 -0.209 0.000 0.816 571 K CB 1.020 33.374 32.500 -0.243 0.000 1.155 571 K HN -0.104 nan 8.250 nan 0.000 0.428 572 F N 1.901 121.695 119.950 -0.260 0.000 2.404 572 F HA 0.307 4.803 4.527 -0.052 0.000 0.345 572 F C -0.166 175.459 175.800 -0.293 0.000 1.110 572 F CA -0.141 57.795 58.000 -0.106 0.000 1.130 572 F CB 0.530 39.495 39.000 -0.059 0.000 1.129 572 F HN 0.349 nan 8.300 nan 0.000 0.500 573 Y N 1.419 122.010 120.300 0.485 0.000 2.562 573 Y HA 0.510 5.018 4.550 -0.070 0.000 0.343 573 Y C 0.198 176.448 175.900 0.583 0.000 1.025 573 Y CA -1.506 56.882 58.100 0.480 0.000 1.082 573 Y CB 1.023 39.704 38.460 0.368 0.000 1.264 573 Y HN 0.263 nan 8.280 nan 0.000 0.478 574 R N 1.548 122.430 120.500 0.638 0.000 2.522 574 R HA 0.547 4.855 4.340 -0.054 0.000 0.284 574 R C -0.535 175.905 176.300 0.233 0.000 1.032 574 R CA 0.104 56.410 56.100 0.343 0.000 1.049 574 R CB 0.110 30.545 30.300 0.224 0.000 0.956 574 R HN 0.865 nan 8.270 nan 0.000 0.422 575 A N 2.329 125.153 122.820 0.007 0.000 2.583 575 A HA 0.505 4.793 4.320 -0.054 0.000 0.289 575 A C -1.254 176.225 177.584 -0.175 0.000 1.151 575 A CA -0.666 51.267 52.037 -0.174 0.000 0.695 575 A CB 1.862 20.585 19.000 -0.462 0.000 1.290 575 A HN 0.651 nan 8.150 nan 0.000 0.419 576 E N 0.449 120.529 120.200 -0.199 0.000 2.234 576 E HA 0.546 4.863 4.350 -0.054 0.000 0.266 576 E C -1.424 175.091 176.600 -0.141 0.000 0.877 576 E CA -0.639 55.683 56.400 -0.129 0.000 0.758 576 E CB 1.917 31.570 29.700 -0.079 0.000 1.170 576 E HN 0.466 nan 8.360 nan 0.000 0.415 577 V N 4.856 124.707 119.914 -0.105 0.000 2.529 577 V HA -0.013 4.075 4.120 -0.054 0.000 0.292 577 V C 0.896 176.984 176.094 -0.009 0.000 1.028 577 V CA 0.402 62.648 62.300 -0.088 0.000 1.074 577 V CB 0.957 32.748 31.823 -0.053 0.000 0.958 577 V HN 0.776 nan 8.190 nan 0.000 0.481 578 E N 3.049 123.259 120.200 0.016 0.000 2.244 578 E HA 0.399 4.716 4.350 -0.054 0.000 0.196 578 E C 0.501 177.138 176.600 0.062 0.000 0.939 578 E CA 0.830 57.275 56.400 0.075 0.000 0.884 578 E CB 1.049 30.855 29.700 0.177 0.000 0.850 578 E HN 0.777 nan 8.360 nan 0.000 0.481 579 A N 0.608 123.458 122.820 0.051 0.000 2.594 579 A HA 0.615 4.902 4.320 -0.054 0.000 0.296 579 A C -1.581 176.036 177.584 0.055 0.000 1.061 579 A CA -0.663 51.404 52.037 0.051 0.000 0.689 579 A CB 0.781 19.809 19.000 0.048 0.000 1.280 579 A HN 0.048 nan 8.150 nan 0.000 0.406 580 L N 3.089 124.350 121.223 0.064 0.000 2.296 580 L HA 0.412 4.720 4.340 -0.054 0.000 0.286 580 L C 0.477 177.403 176.870 0.093 0.000 1.023 580 L CA -0.650 54.239 54.840 0.083 0.000 0.812 580 L CB 1.463 43.578 42.059 0.094 0.000 1.223 580 L HN 0.857 nan 8.230 nan 0.000 0.421 581 H N 1.725 120.806 119.070 0.019 0.000 2.815 581 H HA 0.005 4.529 4.556 -0.053 0.000 0.350 581 H C 0.977 176.317 175.328 0.019 0.000 1.080 581 H CA 0.550 56.607 56.048 0.015 0.000 1.433 581 H CB 1.612 31.381 29.762 0.010 0.000 1.432 581 H HN 0.847 nan 8.280 nan 0.000 0.592 582 S N 2.241 117.697 115.700 -0.405 0.000 2.399 582 S HA -0.153 4.285 4.470 -0.054 0.000 0.231 582 S C 2.060 176.623 174.600 -0.061 0.000 1.022 582 S CA 1.194 59.264 58.200 -0.215 0.000 0.983 582 S CB -0.152 62.893 63.200 -0.259 0.000 0.803 582 S HN 0.519 nan 8.310 nan 0.000 0.480 583 S N 0.776 116.517 115.700 0.067 0.000 2.474 583 S HA 0.261 4.699 4.470 -0.054 0.000 0.235 583 S C 1.617 176.308 174.600 0.152 0.000 0.997 583 S CA 0.772 59.087 58.200 0.191 0.000 0.949 583 S CB -0.738 62.653 63.200 0.318 0.000 0.766 583 S HN 1.166 nan 8.310 nan 0.000 0.517 584 G N 0.454 109.353 108.800 0.164 0.000 2.159 584 G HA2 -0.233 3.695 3.960 -0.054 0.000 0.256 584 G HA3 -0.233 3.695 3.960 -0.054 0.000 0.256 584 G C 0.642 175.607 174.900 0.108 0.000 0.977 584 G CA 0.610 45.779 45.100 0.116 0.000 0.652 584 G HN 0.412 nan 8.290 nan 0.000 0.531 585 M N 0.552 120.216 119.600 0.107 0.000 2.421 585 M HA 0.223 4.671 4.480 -0.054 0.000 0.258 585 M C 1.189 177.509 176.300 0.034 0.000 1.122 585 M CA 1.644 56.981 55.300 0.062 0.000 1.078 585 M CB -0.096 32.526 32.600 0.037 0.000 1.380 585 M HN 0.637 nan 8.290 nan 0.000 0.499 586 T N -1.425 113.148 114.554 0.031 0.000 2.901 586 T HA 0.870 5.188 4.350 -0.054 0.000 0.293 586 T C -0.835 173.880 174.700 0.025 0.000 1.084 586 T CA -0.849 61.243 62.100 -0.013 0.000 1.008 586 T CB 2.783 71.583 68.868 -0.114 0.000 1.170 586 T HN 0.130 nan 8.240 nan 0.000 0.509 587 A N 0.955 123.762 122.820 -0.021 0.000 2.413 587 A HA 0.767 5.054 4.320 -0.054 0.000 0.307 587 A C -0.570 177.006 177.584 -0.012 0.000 1.087 587 A CA -0.871 51.153 52.037 -0.022 0.000 0.750 587 A CB 1.674 20.601 19.000 -0.121 0.000 1.296 587 A HN 0.898 nan 8.150 nan 0.000 0.423 588 V N 2.088 122.016 119.914 0.024 0.000 2.461 588 V HA 0.465 4.553 4.120 -0.054 0.000 0.275 588 V C 0.323 176.427 176.094 0.017 0.000 1.047 588 V CA -0.129 62.203 62.300 0.054 0.000 0.955 588 V CB 0.796 32.676 31.823 0.094 0.000 0.988 588 V HN 1.007 nan 8.190 nan 0.000 0.471 589 V N 2.456 122.353 119.914 -0.029 0.000 2.864 589 V HA 0.714 4.801 4.120 -0.054 0.000 0.314 589 V C -0.531 175.421 176.094 -0.236 0.000 1.073 589 V CA -1.132 61.056 62.300 -0.187 0.000 0.956 589 V CB 1.873 33.460 31.823 -0.395 0.000 1.023 589 V HN 0.822 nan 8.190 nan 0.000 0.435 590 K N 2.780 122.962 120.400 -0.363 0.000 2.307 590 K HA 0.550 4.838 4.320 -0.054 0.000 0.263 590 K C -1.406 174.929 176.600 -0.442 0.000 0.973 590 K CA -0.624 55.324 56.287 -0.565 0.000 0.846 590 K CB 1.069 33.193 32.500 -0.628 0.000 1.100 590 K HN 0.662 nan 8.250 nan 0.000 0.438 591 F N 5.510 125.363 119.950 -0.162 0.000 2.472 591 F HA 0.076 4.588 4.527 -0.025 0.000 0.364 591 F C 1.524 177.316 175.800 -0.013 0.000 1.090 591 F CA -0.683 57.304 58.000 -0.021 0.000 1.188 591 F CB 0.431 39.426 39.000 -0.009 0.000 1.105 591 F HN 0.503 nan 8.300 nan 0.000 0.536 592 I N 2.085 122.740 120.570 0.143 0.000 2.179 592 I HA -0.245 3.893 4.170 -0.054 0.000 0.242 592 I C 1.858 177.957 176.117 -0.030 0.000 1.088 592 I CA 1.392 62.710 61.300 0.029 0.000 1.357 592 I CB -0.681 37.331 38.000 0.020 0.000 1.051 592 I HN 0.556 nan 8.210 nan 0.000 0.409 593 D N -0.717 119.621 120.400 -0.104 0.000 2.277 593 D HA -0.131 4.477 4.640 -0.054 0.000 0.208 593 D C 1.981 177.938 176.300 -0.572 0.000 0.962 593 D CA 1.202 54.934 54.000 -0.447 0.000 0.865 593 D CB 0.035 40.371 40.800 -0.773 0.000 0.939 593 D HN 0.444 nan 8.370 nan 0.000 0.510 594 Y N -0.885 119.374 120.300 -0.068 0.000 2.581 594 Y HA 0.313 4.829 4.550 -0.056 0.000 0.271 594 Y C 1.979 177.840 175.900 -0.066 0.000 1.100 594 Y CA 0.180 58.220 58.100 -0.101 0.000 1.281 594 Y CB 0.443 38.780 38.460 -0.205 0.000 1.237 594 Y HN -0.018 nan 8.280 nan 0.000 0.514 595 G N 1.275 110.124 108.800 0.082 0.000 2.157 595 G HA2 -0.296 3.632 3.960 -0.054 0.000 0.248 595 G HA3 -0.296 3.632 3.960 -0.054 0.000 0.248 595 G C -0.125 174.747 174.900 -0.047 0.000 0.979 595 G CA 0.202 45.294 45.100 -0.013 0.000 0.650 595 G HN 0.466 nan 8.290 nan 0.000 0.529 596 N N -0.162 118.559 118.700 0.034 0.000 2.476 596 N HA 0.588 5.296 4.740 -0.054 0.000 0.275 596 N C -0.704 174.838 175.510 0.053 0.000 1.190 596 N CA -0.312 52.806 53.050 0.114 0.000 0.977 596 N CB 1.054 39.619 38.487 0.130 0.000 1.200 596 N HN 0.214 nan 8.380 nan 0.000 0.515 597 Y N -1.244 119.201 120.300 0.242 0.000 2.446 597 Y HA 0.439 4.958 4.550 -0.052 0.000 0.345 597 Y C 0.085 176.151 175.900 0.276 0.000 0.984 597 Y CA -0.762 57.462 58.100 0.207 0.000 1.058 597 Y CB 2.007 40.533 38.460 0.110 0.000 1.220 597 Y HN 0.361 nan 8.280 nan 0.000 0.455 598 E N 1.301 121.745 120.200 0.407 0.000 2.356 598 E HA 0.148 4.466 4.350 -0.054 0.000 0.275 598 E C -1.550 175.162 176.600 0.187 0.000 0.904 598 E CA -0.931 55.675 56.400 0.343 0.000 0.757 598 E CB 2.684 32.707 29.700 0.538 0.000 1.232 598 E HN 0.699 nan 8.360 nan 0.000 0.442 599 E N 1.786 122.051 120.200 0.108 0.000 2.194 599 E HA 0.360 4.678 4.350 -0.054 0.000 0.284 599 E C -0.612 176.004 176.600 0.026 0.000 1.035 599 E CA -0.537 55.884 56.400 0.035 0.000 0.836 599 E CB 0.853 30.539 29.700 -0.022 0.000 1.070 599 E HN 0.308 nan 8.360 nan 0.000 0.401 600 V N 1.920 121.839 119.914 0.009 0.000 2.962 600 V HA 0.477 4.565 4.120 -0.054 0.000 0.313 600 V C -0.187 175.896 176.094 -0.019 0.000 1.099 600 V CA -1.210 61.097 62.300 0.013 0.000 0.971 600 V CB 1.397 33.248 31.823 0.048 0.000 1.028 600 V HN 0.639 nan 8.190 nan 0.000 0.430 601 L N 2.608 123.828 121.223 -0.006 0.000 2.485 601 L HA 0.165 4.473 4.340 -0.054 0.000 0.275 601 L C 1.599 178.472 176.870 0.005 0.000 1.207 601 L CA -0.024 54.817 54.840 0.001 0.000 0.855 601 L CB 0.527 42.597 42.059 0.018 0.000 1.114 601 L HN 0.738 nan 8.230 nan 0.000 0.485 602 L N 1.678 122.909 121.223 0.014 0.000 2.127 602 L HA -0.216 4.092 4.340 -0.054 0.000 0.211 602 L C 2.514 179.441 176.870 0.095 0.000 1.089 602 L CA 1.394 56.248 54.840 0.023 0.000 0.757 602 L CB -0.440 41.677 42.059 0.098 0.000 0.899 602 L HN 0.922 nan 8.230 nan 0.000 0.434 603 S N -1.078 114.685 115.700 0.104 0.000 2.500 603 S HA -0.100 4.338 4.470 -0.054 0.000 0.239 603 S C 1.377 176.077 174.600 0.168 0.000 0.989 603 S CA 0.866 59.146 58.200 0.134 0.000 0.951 603 S CB -0.324 62.940 63.200 0.105 0.000 0.759 603 S HN 0.428 nan 8.310 nan 0.000 0.523 604 N N 0.742 119.528 118.700 0.143 0.000 2.235 604 N HA 0.422 5.129 4.740 -0.054 0.000 0.209 604 N C -0.747 174.918 175.510 0.259 0.000 1.122 604 N CA 0.036 53.205 53.050 0.198 0.000 0.845 604 N CB 0.349 38.884 38.487 0.080 0.000 1.004 604 N HN 0.492 nan 8.380 nan 0.000 0.499 605 I N 0.852 121.520 120.570 0.163 0.000 2.465 605 I HA 0.291 4.429 4.170 -0.054 0.000 0.291 605 I C -0.342 175.902 176.117 0.212 0.000 1.014 605 I CA -0.730 60.594 61.300 0.039 0.000 1.093 605 I CB 1.573 39.309 38.000 -0.439 0.000 1.267 605 I HN -0.396 nan 8.210 nan 0.000 0.431 606 K N 6.682 127.254 120.400 0.287 0.000 2.316 606 K HA 0.567 4.855 4.320 -0.054 0.000 0.251 606 K C -2.663 174.229 176.600 0.486 0.000 0.934 606 K CA -2.011 54.502 56.287 0.376 0.000 0.802 606 K CB 2.062 34.684 32.500 0.203 0.000 1.171 606 K HN 0.192 nan 8.250 nan 0.000 0.426 607 P HA 0.173 nan 4.420 nan 0.000 0.272 607 P C 0.175 177.591 177.300 0.193 0.000 1.230 607 P CA -0.408 62.895 63.100 0.337 0.000 0.788 607 P CB 0.604 32.364 31.700 0.101 0.000 0.949 608 I N 0.000 120.587 120.570 0.029 0.000 2.984 608 I HA 0.000 4.138 4.170 -0.054 0.000 0.288 608 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 608 I CB 0.000 37.906 38.000 -0.156 0.000 1.214 608 I HN 0.000 nan 8.210 nan 0.000 0.494