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 1jek_1_A DATA FIRST_RESID 546 DATA SEQUENCE QSLANATAAQ QEVLEASYAM VQHIAKGIRI LEARVARVEA 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 546 Q HA 0.000 nan 4.340 nan 0.000 0.214 546 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 546 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 546 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 547 S N 0.604 116.304 115.700 -0.000 0.000 2.402 547 S HA -0.070 4.400 4.470 -0.001 0.000 0.229 547 S C 1.676 176.276 174.600 -0.000 0.000 1.021 547 S CA 1.247 59.447 58.200 -0.000 0.000 0.974 547 S CB -0.216 62.984 63.200 0.000 0.000 0.800 547 S HN 0.330 nan 8.310 nan 0.000 0.484 548 L N 1.896 123.119 121.223 -0.000 0.000 2.109 548 L HA 0.320 4.660 4.340 -0.001 0.000 0.207 548 L C 2.680 179.549 176.870 -0.001 0.000 1.086 548 L CA 1.363 56.203 54.840 -0.000 0.000 0.760 548 L CB -1.204 40.855 42.059 -0.001 0.000 0.910 548 L HN 0.364 nan 8.230 nan 0.000 0.437 549 A N -0.511 122.308 122.820 -0.001 0.000 1.933 549 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 549 A C 2.053 179.637 177.584 -0.001 0.000 1.175 549 A CA 1.747 53.783 52.037 -0.001 0.000 0.628 549 A CB -0.678 18.321 19.000 -0.001 0.000 0.814 549 A HN 0.549 nan 8.150 nan 0.000 0.444 550 N N 0.611 119.311 118.700 -0.000 0.000 2.120 550 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 550 N C 1.862 177.372 175.510 0.000 0.000 1.024 550 N CA 1.655 54.705 53.050 0.000 0.000 0.852 550 N CB -0.627 37.860 38.487 0.000 0.000 1.003 550 N HN 0.462 nan 8.380 nan 0.000 0.424 551 A N 0.172 122.992 122.820 0.001 0.000 1.933 551 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 551 A C 2.324 179.909 177.584 0.001 0.000 1.175 551 A CA 1.868 53.906 52.037 0.001 0.000 0.628 551 A CB -0.976 18.024 19.000 0.001 0.000 0.814 551 A HN 0.304 nan 8.150 nan 0.000 0.444 552 T N 0.141 114.695 114.554 0.000 0.000 2.821 552 T HA 0.042 4.392 4.350 -0.001 0.000 0.267 552 T C 2.190 176.890 174.700 -0.000 0.000 1.046 552 T CA 1.355 63.455 62.100 -0.001 0.000 1.139 552 T CB -0.340 68.527 68.868 -0.002 0.000 0.871 552 T HN 0.578 nan 8.240 nan 0.000 0.454 553 A N 1.373 124.193 122.820 -0.000 0.000 1.930 553 A HA 0.229 4.548 4.320 -0.001 0.000 0.217 553 A C 2.617 180.202 177.584 0.002 0.000 1.175 553 A CA 1.645 53.682 52.037 0.000 0.000 0.627 553 A CB -0.978 18.023 19.000 0.000 0.000 0.815 553 A HN 0.490 nan 8.150 nan 0.000 0.443 554 A N -0.629 122.193 122.820 0.002 0.000 1.933 554 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 554 A C 2.108 179.694 177.584 0.005 0.000 1.175 554 A CA 1.587 53.626 52.037 0.003 0.000 0.628 554 A CB -0.534 18.468 19.000 0.003 0.000 0.814 554 A HN 0.645 nan 8.150 nan 0.000 0.444 555 Q N -1.316 118.486 119.800 0.004 0.000 2.167 555 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 555 Q C 2.263 178.266 176.000 0.006 0.000 0.970 555 Q CA 1.538 57.344 55.803 0.005 0.000 0.855 555 Q CB -0.143 28.597 28.738 0.004 0.000 0.911 555 Q HN 0.739 nan 8.270 nan 0.000 0.438 556 Q N 1.346 121.148 119.800 0.003 0.000 2.124 556 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 556 Q C 1.411 177.415 176.000 0.008 0.000 0.977 556 Q CA 1.630 57.434 55.803 0.002 0.000 0.850 556 Q CB 0.083 28.820 28.738 -0.002 0.000 0.901 556 Q HN 0.378 nan 8.270 nan 0.000 0.429 557 E N -1.024 119.182 120.200 0.009 0.000 2.110 557 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 557 E C 1.948 178.560 176.600 0.019 0.000 0.988 557 E CA 1.298 57.706 56.400 0.014 0.000 0.804 557 E CB 0.034 29.740 29.700 0.010 0.000 0.745 557 E HN 0.204 nan 8.360 nan 0.000 0.458 558 V N 1.579 121.503 119.914 0.017 0.000 2.343 558 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 558 V C 2.318 178.432 176.094 0.033 0.000 1.051 558 V CA 1.447 63.760 62.300 0.022 0.000 1.036 558 V CB -0.453 31.381 31.823 0.017 0.000 0.654 558 V HN 0.265 nan 8.190 nan 0.000 0.451 559 L N -0.310 120.930 121.223 0.028 0.000 2.042 559 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 559 L C 2.772 179.680 176.870 0.063 0.000 1.076 559 L CA 1.485 56.346 54.840 0.036 0.000 0.749 559 L CB -0.693 41.373 42.059 0.011 0.000 0.893 559 L HN 0.365 nan 8.230 nan 0.000 0.432 560 E N 0.285 120.517 120.200 0.054 0.000 2.072 560 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 560 E C 2.312 178.982 176.600 0.118 0.000 0.985 560 E CA 1.415 57.867 56.400 0.085 0.000 0.801 560 E CB -0.222 29.511 29.700 0.055 0.000 0.750 560 E HN 0.489 nan 8.360 nan 0.000 0.452 561 A N 1.190 124.053 122.820 0.072 0.000 1.930 561 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 561 A C 2.389 180.009 177.584 0.060 0.000 1.175 561 A CA 1.741 53.810 52.037 0.054 0.000 0.627 561 A CB -0.477 18.540 19.000 0.029 0.000 0.815 561 A HN 0.245 nan 8.150 nan 0.000 0.443 562 S N -1.778 113.967 115.700 0.075 0.000 2.368 562 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 562 S C 1.917 176.582 174.600 0.109 0.000 1.029 562 S CA 1.604 59.848 58.200 0.074 0.000 0.988 562 S CB -0.556 62.687 63.200 0.071 0.000 0.838 562 S HN 0.657 nan 8.310 nan 0.000 0.462 563 Y N 2.159 122.466 120.300 0.012 0.000 2.181 563 Y HA 0.004 4.554 4.550 0.000 0.000 0.288 563 Y C 2.407 178.319 175.900 0.021 0.000 1.146 563 Y CA 1.223 59.331 58.100 0.014 0.000 1.164 563 Y CB -1.035 37.431 38.460 0.011 0.000 0.982 563 Y HN 0.307 nan 8.280 nan 0.000 0.515 564 A N 0.327 123.132 122.820 -0.025 0.000 1.933 564 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 564 A C 2.465 179.994 177.584 -0.091 0.000 1.175 564 A CA 1.841 53.809 52.037 -0.115 0.000 0.628 564 A CB -0.888 18.102 19.000 -0.017 0.000 0.814 564 A HN 0.664 nan 8.150 nan 0.000 0.444 565 M N -0.502 119.078 119.600 -0.033 0.000 2.175 565 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 565 M C 1.826 178.131 176.300 0.009 0.000 1.063 565 M CA 1.616 56.919 55.300 0.007 0.000 1.119 565 M CB -0.129 32.481 32.600 0.017 0.000 1.377 565 M HN 0.180 nan 8.290 nan 0.000 0.415 566 V N 0.748 120.639 119.914 -0.037 0.000 2.343 566 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 566 V C 2.201 178.236 176.094 -0.099 0.000 1.051 566 V CA 1.904 64.176 62.300 -0.046 0.000 1.036 566 V CB -0.840 30.971 31.823 -0.019 0.000 0.654 566 V HN 0.576 nan 8.190 nan 0.000 0.451 567 Q N -0.798 118.874 119.800 -0.213 0.000 2.124 567 Q HA -0.271 4.069 4.340 -0.001 0.000 0.202 567 Q C 2.247 178.204 176.000 -0.071 0.000 0.977 567 Q CA 2.079 57.757 55.803 -0.209 0.000 0.850 567 Q CB -0.268 28.271 28.738 -0.331 0.000 0.901 567 Q HN 0.785 nan 8.270 nan 0.000 0.429 568 H N 0.440 119.439 119.070 -0.119 0.000 2.389 568 H HA -0.030 4.526 4.556 -0.001 0.000 0.299 568 H C 1.715 177.010 175.328 -0.056 0.000 1.081 568 H CA 1.380 57.384 56.048 -0.074 0.000 1.345 568 H CB -0.016 29.711 29.762 -0.059 0.000 1.393 568 H HN 0.158 nan 8.280 nan 0.000 0.520 569 I N -0.082 120.450 120.570 -0.063 0.000 2.226 569 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 569 I C 2.597 178.644 176.117 -0.115 0.000 1.100 569 I CA 0.982 62.221 61.300 -0.101 0.000 1.374 569 I CB -0.422 37.557 38.000 -0.034 0.000 1.057 569 I HN 0.417 nan 8.210 nan 0.000 0.413 570 A N 0.693 123.458 122.820 -0.091 0.000 1.933 570 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 570 A C 2.380 179.909 177.584 -0.092 0.000 1.175 570 A CA 1.835 53.827 52.037 -0.075 0.000 0.628 570 A CB -0.506 18.458 19.000 -0.060 0.000 0.814 570 A HN 0.362 nan 8.150 nan 0.000 0.444 571 K N -0.493 119.834 120.400 -0.122 0.000 2.057 571 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 571 K C 1.994 178.502 176.600 -0.153 0.000 1.049 571 K CA 1.485 57.696 56.287 -0.126 0.000 0.931 571 K CB -0.538 31.883 32.500 -0.132 0.000 0.714 571 K HN 0.373 nan 8.250 nan 0.000 0.440 572 G N 1.298 109.964 108.800 -0.223 0.000 2.418 572 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 572 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 572 G C 1.489 176.326 174.900 -0.106 0.000 1.158 572 G CA 0.864 45.852 45.100 -0.186 0.000 0.771 572 G HN 0.279 nan 8.290 nan 0.000 0.545 573 I N -0.143 120.374 120.570 -0.089 0.000 2.315 573 I HA -0.099 4.071 4.170 -0.001 0.000 0.248 573 I C 2.818 178.906 176.117 -0.048 0.000 1.117 573 I CA 0.934 62.200 61.300 -0.057 0.000 1.404 573 I CB -0.164 37.808 38.000 -0.047 0.000 1.071 573 I HN 0.092 nan 8.210 nan 0.000 0.419 574 R N 1.123 121.591 120.500 -0.053 0.000 2.090 574 R HA -0.087 4.253 4.340 -0.001 0.000 0.228 574 R C 2.333 178.611 176.300 -0.038 0.000 1.110 574 R CA 1.224 57.300 56.100 -0.040 0.000 0.973 574 R CB -0.089 30.188 30.300 -0.039 0.000 0.869 574 R HN 0.281 nan 8.270 nan 0.000 0.440 575 I N 0.501 121.043 120.570 -0.048 0.000 2.226 575 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 575 I C 2.145 178.242 176.117 -0.033 0.000 1.100 575 I CA 0.815 62.091 61.300 -0.040 0.000 1.374 575 I CB -0.135 37.834 38.000 -0.051 0.000 1.057 575 I HN 0.230 nan 8.210 nan 0.000 0.413 576 L N 0.579 121.779 121.223 -0.037 0.000 2.109 576 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 576 L C 2.460 179.317 176.870 -0.022 0.000 1.086 576 L CA 1.746 56.569 54.840 -0.029 0.000 0.760 576 L CB -0.712 41.328 42.059 -0.031 0.000 0.910 576 L HN 0.185 nan 8.230 nan 0.000 0.437 577 E N 0.009 120.195 120.200 -0.023 0.000 2.110 577 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 577 E C 1.996 178.587 176.600 -0.015 0.000 0.988 577 E CA 1.213 57.602 56.400 -0.018 0.000 0.804 577 E CB 0.031 29.721 29.700 -0.018 0.000 0.745 577 E HN 0.570 nan 8.360 nan 0.000 0.458 578 A N 1.117 123.927 122.820 -0.016 0.000 1.930 578 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 578 A C 2.249 179.827 177.584 -0.011 0.000 1.175 578 A CA 1.284 53.314 52.037 -0.013 0.000 0.627 578 A CB -0.376 18.616 19.000 -0.013 0.000 0.815 578 A HN 0.166 nan 8.150 nan 0.000 0.443 579 R N -0.816 119.676 120.500 -0.013 0.000 2.090 579 R HA -0.035 4.305 4.340 -0.001 0.000 0.228 579 R C 1.977 178.271 176.300 -0.010 0.000 1.110 579 R CA 1.291 57.385 56.100 -0.011 0.000 0.973 579 R CB -0.402 29.891 30.300 -0.012 0.000 0.869 579 R HN 0.378 nan 8.270 nan 0.000 0.440 580 V N 0.909 120.817 119.914 -0.011 0.000 2.427 580 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 580 V C 2.372 178.461 176.094 -0.008 0.000 1.051 580 V CA 1.928 64.223 62.300 -0.009 0.000 1.048 580 V CB -0.601 31.217 31.823 -0.010 0.000 0.666 580 V HN 0.396 nan 8.190 nan 0.000 0.456 581 A N -0.199 122.616 122.820 -0.008 0.000 1.933 581 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 581 A C 2.383 179.963 177.584 -0.006 0.000 1.175 581 A CA 1.727 53.760 52.037 -0.007 0.000 0.628 581 A CB -0.465 18.531 19.000 -0.007 0.000 0.814 581 A HN 0.496 nan 8.150 nan 0.000 0.444 582 R N -0.825 119.671 120.500 -0.006 0.000 2.075 582 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 582 R C 1.981 178.278 176.300 -0.005 0.000 1.126 582 R CA 1.428 57.525 56.100 -0.005 0.000 0.963 582 R CB -0.394 29.903 30.300 -0.005 0.000 0.858 582 R HN 0.392 nan 8.270 nan 0.000 0.435 583 V N 1.148 121.059 119.914 -0.005 0.000 2.515 583 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 583 V C 1.820 177.912 176.094 -0.004 0.000 1.058 583 V CA 1.691 63.988 62.300 -0.005 0.000 1.064 583 V CB -0.368 31.452 31.823 -0.005 0.000 0.675 583 V HN 0.346 nan 8.190 nan 0.000 0.461 584 E N 0.564 120.761 120.200 -0.004 0.000 2.110 584 E HA -0.023 4.327 4.350 -0.001 0.000 0.193 584 E C 1.380 177.978 176.600 -0.003 0.000 0.988 584 E CA 0.837 57.235 56.400 -0.004 0.000 0.804 584 E CB -0.182 29.516 29.700 -0.004 0.000 0.745 584 E HN 0.656 nan 8.360 nan 0.000 0.458 585 A N 0.000 122.818 122.820 -0.003 0.000 2.254 585 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 585 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 585 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 585 A HN 0.000 nan 8.150 nan 0.000 0.486