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 2siv_1_A DATA FIRST_RESID 546 DATA SEQUENCE AGIVQQQQQL LDVVKRQQEL LRLTVWGTKN LQTRVT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 546 A C 0.000 177.584 177.584 -0.000 0.000 1.274 546 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 546 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 547 G N 0.936 109.736 108.800 -0.000 0.000 2.443 547 G HA2 0.115 4.075 3.960 0.000 0.000 0.219 547 G HA3 0.115 4.075 3.960 0.000 0.000 0.219 547 G C 1.350 176.250 174.900 -0.000 0.000 1.131 547 G CA 1.781 46.881 45.100 -0.000 0.000 0.775 547 G HN 1.200 nan 8.290 nan 0.000 0.547 548 I N -1.900 118.670 120.570 -0.000 0.000 2.731 548 I HA 0.188 4.358 4.170 0.000 0.000 0.260 548 I C 2.220 178.337 176.117 0.000 0.000 1.138 548 I CA 0.422 61.722 61.300 0.000 0.000 1.461 548 I CB -0.255 37.745 38.000 0.000 0.000 1.128 548 I HN -0.120 nan 8.210 nan 0.000 0.438 549 V N 1.146 121.060 119.914 -0.000 0.000 2.867 549 V HA -0.174 3.947 4.120 0.000 0.000 0.260 549 V C 2.632 178.726 176.094 -0.000 0.000 1.099 549 V CA 1.708 64.008 62.300 -0.000 0.000 1.122 549 V CB -1.005 30.817 31.823 -0.000 0.000 0.708 549 V HN 0.573 nan 8.190 nan 0.000 0.490 550 Q N -0.275 119.525 119.800 -0.000 0.000 2.123 550 Q HA -0.179 4.161 4.340 0.000 0.000 0.196 550 Q C 2.333 178.333 176.000 -0.000 0.000 0.958 550 Q CA 1.410 57.212 55.803 -0.000 0.000 0.841 550 Q CB 0.061 28.798 28.738 -0.000 0.000 0.915 550 Q HN 0.645 nan 8.270 nan 0.000 0.455 551 Q N 0.163 119.963 119.800 -0.000 0.000 2.226 551 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 551 Q C 1.838 177.839 176.000 0.000 0.000 0.975 551 Q CA 1.244 57.047 55.803 -0.000 0.000 0.866 551 Q CB 0.107 28.845 28.738 0.000 0.000 0.915 551 Q HN 0.195 nan 8.270 nan 0.000 0.440 552 Q N -0.284 119.516 119.800 0.000 0.000 2.079 552 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 552 Q C 1.883 177.883 176.000 0.000 0.000 0.974 552 Q CA 1.652 57.455 55.803 0.000 0.000 0.840 552 Q CB -0.185 28.553 28.738 0.000 0.000 0.898 552 Q HN 0.460 nan 8.270 nan 0.000 0.430 553 Q N 0.833 120.633 119.800 -0.000 0.000 2.046 553 Q HA -0.124 4.217 4.340 0.000 0.000 0.200 553 Q C 1.945 177.945 176.000 -0.000 0.000 0.975 553 Q CA 1.667 57.469 55.803 -0.000 0.000 0.836 553 Q CB -0.122 28.615 28.738 -0.001 0.000 0.896 553 Q HN 0.355 nan 8.270 nan 0.000 0.428 554 Q N -0.413 119.387 119.800 -0.000 0.000 2.152 554 Q HA -0.167 4.174 4.340 0.000 0.000 0.206 554 Q C 2.103 178.103 176.000 -0.000 0.000 0.985 554 Q CA 1.674 57.477 55.803 -0.000 0.000 0.863 554 Q CB -0.161 28.576 28.738 -0.000 0.000 0.904 554 Q HN 0.405 nan 8.270 nan 0.000 0.422 555 L N -0.268 120.955 121.223 0.000 0.000 2.056 555 L HA -0.183 4.158 4.340 0.000 0.000 0.207 555 L C 2.277 179.148 176.870 0.001 0.000 1.078 555 L CA 0.391 55.231 54.840 0.001 0.000 0.749 555 L CB -0.409 41.651 42.059 0.001 0.000 0.901 555 L HN 0.278 nan 8.230 nan 0.000 0.433 556 L N 0.037 121.260 121.223 0.000 0.000 2.127 556 L HA -0.228 4.112 4.340 0.000 0.000 0.211 556 L C 1.940 178.810 176.870 0.000 0.000 1.089 556 L CA 1.843 56.683 54.840 0.001 0.000 0.757 556 L CB -0.798 41.261 42.059 0.000 0.000 0.899 556 L HN 0.202 nan 8.230 nan 0.000 0.434 557 D N -1.118 119.281 120.400 -0.000 0.000 2.144 557 D HA -0.126 4.514 4.640 0.000 0.000 0.200 557 D C 2.340 178.640 176.300 -0.001 0.000 0.978 557 D CA 1.350 55.350 54.000 -0.001 0.000 0.833 557 D CB -0.058 40.741 40.800 -0.002 0.000 0.961 557 D HN 0.247 nan 8.370 nan 0.000 0.470 558 V N 1.071 120.984 119.914 -0.000 0.000 2.307 558 V HA -0.210 3.910 4.120 0.000 0.000 0.245 558 V C 2.738 178.833 176.094 0.001 0.000 1.045 558 V CA 1.706 64.007 62.300 0.000 0.000 1.024 558 V CB -0.629 31.195 31.823 0.001 0.000 0.651 558 V HN 0.175 nan 8.190 nan 0.000 0.449 559 V N -1.737 118.178 119.914 0.002 0.000 2.490 559 V HA -0.216 3.905 4.120 0.000 0.000 0.250 559 V C 2.256 178.351 176.094 0.003 0.000 1.061 559 V CA 1.792 64.094 62.300 0.003 0.000 1.064 559 V CB -0.935 30.890 31.823 0.003 0.000 0.670 559 V HN 0.463 nan 8.190 nan 0.000 0.461 560 K N 0.230 120.631 120.400 0.001 0.000 2.057 560 K HA -0.121 4.199 4.320 0.000 0.000 0.206 560 K C 2.469 179.069 176.600 -0.000 0.000 1.050 560 K CA 1.733 58.021 56.287 0.000 0.000 0.935 560 K CB -0.201 32.298 32.500 -0.001 0.000 0.715 560 K HN 0.327 nan 8.250 nan 0.000 0.439 561 R N 1.206 121.706 120.500 -0.001 0.000 2.090 561 R HA -0.053 4.287 4.340 0.000 0.000 0.228 561 R C 2.214 178.514 176.300 0.000 0.000 1.110 561 R CA 1.258 57.356 56.100 -0.002 0.000 0.973 561 R CB -0.052 30.247 30.300 -0.003 0.000 0.869 561 R HN 0.215 nan 8.270 nan 0.000 0.440 562 Q N -0.698 119.103 119.800 0.003 0.000 2.170 562 Q HA -0.213 4.127 4.340 0.000 0.000 0.203 562 Q C 1.853 177.858 176.000 0.008 0.000 0.976 562 Q CA 1.434 57.240 55.803 0.005 0.000 0.858 562 Q CB 0.056 28.797 28.738 0.006 0.000 0.907 562 Q HN 0.152 nan 8.270 nan 0.000 0.433 563 Q N 0.909 120.713 119.800 0.007 0.000 2.119 563 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 563 Q C 1.356 177.361 176.000 0.009 0.000 0.972 563 Q CA 1.501 57.309 55.803 0.009 0.000 0.847 563 Q CB 0.138 28.881 28.738 0.008 0.000 0.903 563 Q HN 0.361 nan 8.270 nan 0.000 0.433 564 E N -0.492 119.710 120.200 0.003 0.000 2.077 564 E HA -0.191 4.159 4.350 0.000 0.000 0.193 564 E C 1.758 178.358 176.600 -0.000 0.000 0.989 564 E CA 1.153 57.552 56.400 -0.003 0.000 0.800 564 E CB -0.186 29.508 29.700 -0.010 0.000 0.746 564 E HN 0.264 nan 8.360 nan 0.000 0.452 565 L N 1.000 122.225 121.223 0.004 0.000 2.093 565 L HA -0.105 4.235 4.340 0.000 0.000 0.208 565 L C 2.122 179.007 176.870 0.024 0.000 1.085 565 L CA 1.236 56.082 54.840 0.010 0.000 0.755 565 L CB -0.516 41.548 42.059 0.009 0.000 0.904 565 L HN 0.111 nan 8.230 nan 0.000 0.435 566 L N -0.222 121.015 121.223 0.024 0.000 2.046 566 L HA -0.167 4.173 4.340 0.000 0.000 0.208 566 L C 2.693 179.592 176.870 0.049 0.000 1.077 566 L CA 1.647 56.507 54.840 0.033 0.000 0.747 566 L CB -0.697 41.377 42.059 0.026 0.000 0.896 566 L HN 0.259 nan 8.230 nan 0.000 0.432 567 R N -0.858 119.668 120.500 0.043 0.000 2.094 567 R HA -0.185 4.155 4.340 0.000 0.000 0.239 567 R C 2.294 178.655 176.300 0.102 0.000 1.137 567 R CA 1.945 58.081 56.100 0.061 0.000 0.943 567 R CB -0.708 29.613 30.300 0.036 0.000 0.850 567 R HN 0.353 nan 8.270 nan 0.000 0.433 568 L N -0.024 121.240 121.223 0.068 0.000 2.079 568 L HA -0.216 4.124 4.340 0.000 0.000 0.210 568 L C 2.352 179.341 176.870 0.198 0.000 1.081 568 L CA 1.446 56.340 54.840 0.090 0.000 0.752 568 L CB -0.611 41.451 42.059 0.006 0.000 0.896 568 L HN 0.296 nan 8.230 nan 0.000 0.433 569 T N -1.053 113.580 114.554 0.132 0.000 2.867 569 T HA -0.109 4.242 4.350 0.000 0.000 0.268 569 T C 1.919 176.693 174.700 0.124 0.000 1.057 569 T CA 0.962 63.136 62.100 0.123 0.000 1.136 569 T CB -0.006 68.906 68.868 0.072 0.000 0.874 569 T HN 0.066 nan 8.240 nan 0.000 0.466 570 V N -0.066 119.921 119.914 0.123 0.000 2.667 570 V HA -0.067 4.053 4.120 0.000 0.000 0.252 570 V C 1.869 178.034 176.094 0.118 0.000 1.065 570 V CA 0.968 63.323 62.300 0.092 0.000 1.083 570 V CB -0.453 31.416 31.823 0.077 0.000 0.692 570 V HN 0.669 nan 8.190 nan 0.000 0.468 571 W N 1.281 122.581 121.300 -0.000 0.000 2.418 571 W HA 0.007 4.667 4.660 -0.000 0.000 0.292 571 W C 2.217 178.736 176.519 -0.000 0.000 1.213 571 W CA 1.488 58.833 57.345 -0.000 0.000 1.283 571 W CB -0.429 29.031 29.460 -0.000 0.000 1.119 571 W HN 0.214 nan 8.180 nan 0.000 0.542 572 G N -0.349 108.597 108.800 0.242 0.000 2.402 572 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 572 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 572 G C 1.398 176.218 174.900 -0.133 0.000 1.162 572 G CA 1.609 46.730 45.100 0.035 0.000 0.777 572 G HN 0.266 nan 8.290 nan 0.000 0.539 573 T N 0.892 115.411 114.554 -0.058 0.000 2.720 573 T HA -0.081 4.269 4.350 0.000 0.000 0.268 573 T C 2.330 176.952 174.700 -0.129 0.000 1.037 573 T CA 1.435 63.494 62.100 -0.069 0.000 1.144 573 T CB -0.132 68.720 68.868 -0.027 0.000 0.864 573 T HN 0.301 nan 8.240 nan 0.000 0.444 574 K N 1.051 121.343 120.400 -0.180 0.000 2.025 574 K HA -0.068 4.252 4.320 0.000 0.000 0.207 574 K C 2.435 178.856 176.600 -0.298 0.000 1.049 574 K CA 0.965 57.124 56.287 -0.213 0.000 0.933 574 K CB -0.263 32.105 32.500 -0.218 0.000 0.714 574 K HN 0.256 nan 8.250 nan 0.000 0.438 575 N N 1.695 120.094 118.700 -0.501 0.000 2.025 575 N HA -0.171 4.570 4.740 0.000 0.000 0.194 575 N C 1.938 177.282 175.510 -0.278 0.000 1.044 575 N CA 1.385 54.129 53.050 -0.510 0.000 0.851 575 N CB -0.177 37.790 38.487 -0.867 0.000 1.036 575 N HN 0.076 nan 8.380 nan 0.000 0.422 576 L N 0.960 122.049 121.223 -0.224 0.000 2.042 576 L HA -0.212 4.129 4.340 0.000 0.000 0.210 576 L C 2.808 179.616 176.870 -0.102 0.000 1.076 576 L CA 1.519 56.282 54.840 -0.128 0.000 0.749 576 L CB -0.587 41.419 42.059 -0.089 0.000 0.893 576 L HN 0.327 nan 8.230 nan 0.000 0.432 577 Q N -0.236 119.499 119.800 -0.108 0.000 2.124 577 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 577 Q C 1.941 177.894 176.000 -0.078 0.000 0.977 577 Q CA 2.447 58.202 55.803 -0.081 0.000 0.850 577 Q CB -0.493 28.199 28.738 -0.077 0.000 0.901 577 Q HN 0.338 nan 8.270 nan 0.000 0.429 578 T N 0.257 114.750 114.554 -0.102 0.000 2.737 578 T HA -0.068 4.282 4.350 0.000 0.000 0.265 578 T C 1.649 176.309 174.700 -0.068 0.000 1.038 578 T CA 1.606 63.654 62.100 -0.086 0.000 1.144 578 T CB -0.087 68.716 68.868 -0.107 0.000 0.866 578 T HN 0.384 nan 8.240 nan 0.000 0.434 579 R N 0.426 120.882 120.500 -0.073 0.000 2.062 579 R HA 0.092 4.433 4.340 0.000 0.000 0.226 579 R C 2.453 178.728 176.300 -0.041 0.000 1.125 579 R CA 0.598 56.667 56.100 -0.053 0.000 0.966 579 R CB -0.782 29.485 30.300 -0.054 0.000 0.861 579 R HN 0.150 nan 8.270 nan 0.000 0.433 580 V N 1.378 121.265 119.914 -0.044 0.000 2.688 580 V HA -0.192 3.928 4.120 0.000 0.000 0.256 580 V C 1.269 177.346 176.094 -0.029 0.000 1.084 580 V CA 1.862 64.142 62.300 -0.034 0.000 1.103 580 V CB -1.009 30.792 31.823 -0.035 0.000 0.688 580 V HN 0.589 nan 8.190 nan 0.000 0.480 581 T N 0.000 114.534 114.554 -0.033 0.000 3.816 581 T HA 0.000 4.350 4.350 0.000 0.000 0.228 581 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 581 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 581 T HN 0.000 nan 8.240 nan 0.000 0.658