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_E 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 -0.804 107.996 108.800 0.000 0.000 3.069 547 G HA2 0.313 4.273 3.960 0.001 0.000 0.170 547 G HA3 0.313 4.273 3.960 0.001 0.000 0.170 547 G C 0.699 175.599 174.900 0.000 0.000 1.494 547 G CA 0.772 45.873 45.100 0.000 0.000 0.737 547 G HN 0.210 nan 8.290 nan 0.000 0.992 548 I N 1.340 121.910 120.570 0.000 0.000 3.035 548 I HA 0.189 4.360 4.170 0.001 0.000 0.271 548 I C 2.492 178.609 176.117 0.000 0.000 1.190 548 I CA 0.632 61.932 61.300 0.000 0.000 1.472 548 I CB 0.520 38.520 38.000 0.000 0.000 1.116 548 I HN 0.042 nan 8.210 nan 0.000 0.443 549 V N 0.773 120.687 119.914 0.000 0.000 2.427 549 V HA -0.274 3.846 4.120 0.001 0.000 0.248 549 V C 2.516 178.610 176.094 0.000 0.000 1.051 549 V CA 2.087 64.387 62.300 0.000 0.000 1.048 549 V CB -0.660 31.163 31.823 0.000 0.000 0.666 549 V HN 0.575 nan 8.190 nan 0.000 0.456 550 Q N 0.658 120.458 119.800 -0.000 0.000 2.049 550 Q HA -0.287 4.053 4.340 0.001 0.000 0.198 550 Q C 2.222 178.222 176.000 -0.000 0.000 0.971 550 Q CA 2.198 58.001 55.803 -0.000 0.000 0.833 550 Q CB -0.425 28.313 28.738 -0.000 0.000 0.896 550 Q HN 0.641 nan 8.270 nan 0.000 0.434 551 Q N 0.378 120.178 119.800 0.000 0.000 2.181 551 Q HA -0.207 4.134 4.340 0.001 0.000 0.205 551 Q C 1.946 177.947 176.000 0.000 0.000 0.980 551 Q CA 2.053 57.856 55.803 0.000 0.000 0.862 551 Q CB -0.079 28.659 28.738 0.000 0.000 0.905 551 Q HN 0.602 nan 8.270 nan 0.000 0.429 552 Q N -0.820 118.980 119.800 0.000 0.000 2.297 552 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 552 Q C 1.835 177.835 176.000 0.000 0.000 0.962 552 Q CA 1.218 57.022 55.803 0.001 0.000 0.879 552 Q CB 0.124 28.862 28.738 0.001 0.000 0.947 552 Q HN 0.424 nan 8.270 nan 0.000 0.462 553 Q N 0.846 120.646 119.800 0.000 0.000 2.096 553 Q HA -0.148 4.193 4.340 0.001 0.000 0.197 553 Q C 1.713 177.713 176.000 -0.000 0.000 0.964 553 Q CA 1.594 57.397 55.803 -0.000 0.000 0.838 553 Q CB 0.118 28.856 28.738 -0.000 0.000 0.906 553 Q HN 0.353 nan 8.270 nan 0.000 0.444 554 Q N -0.165 119.635 119.800 -0.000 0.000 2.084 554 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 554 Q C 2.145 178.145 176.000 0.000 0.000 0.978 554 Q CA 1.460 57.263 55.803 -0.000 0.000 0.844 554 Q CB -0.206 28.532 28.738 -0.000 0.000 0.898 554 Q HN 0.359 nan 8.270 nan 0.000 0.426 555 L N 0.146 121.370 121.223 0.001 0.000 2.131 555 L HA -0.179 4.162 4.340 0.001 0.000 0.210 555 L C 2.250 179.121 176.870 0.001 0.000 1.092 555 L CA 0.316 55.157 54.840 0.001 0.000 0.759 555 L CB -0.278 41.781 42.059 0.001 0.000 0.903 555 L HN 0.239 nan 8.230 nan 0.000 0.435 556 L N -0.033 121.190 121.223 0.001 0.000 2.027 556 L HA -0.206 4.134 4.340 0.001 0.000 0.206 556 L C 2.063 178.934 176.870 0.001 0.000 1.074 556 L CA 1.862 56.703 54.840 0.001 0.000 0.745 556 L CB -0.736 41.324 42.059 0.001 0.000 0.898 556 L HN 0.223 nan 8.230 nan 0.000 0.433 557 D N -1.219 119.181 120.400 0.000 0.000 2.178 557 D HA -0.142 4.498 4.640 0.001 0.000 0.201 557 D C 2.366 178.666 176.300 -0.000 0.000 0.980 557 D CA 1.097 55.096 54.000 -0.000 0.000 0.842 557 D CB -0.142 40.658 40.800 -0.001 0.000 0.948 557 D HN 0.226 nan 8.370 nan 0.000 0.472 558 V N 0.584 120.499 119.914 0.001 0.000 2.323 558 V HA -0.177 3.943 4.120 0.001 0.000 0.244 558 V C 2.587 178.682 176.094 0.002 0.000 1.041 558 V CA 0.936 63.237 62.300 0.001 0.000 1.025 558 V CB -0.236 31.588 31.823 0.001 0.000 0.656 558 V HN 0.052 nan 8.190 nan 0.000 0.451 559 V N -0.189 119.727 119.914 0.002 0.000 2.594 559 V HA -0.281 3.840 4.120 0.001 0.000 0.253 559 V C 2.329 178.425 176.094 0.003 0.000 1.069 559 V CA 2.140 64.442 62.300 0.003 0.000 1.082 559 V CB -0.713 31.111 31.823 0.003 0.000 0.680 559 V HN 0.522 nan 8.190 nan 0.000 0.469 560 K N -0.287 120.114 120.400 0.002 0.000 2.031 560 K HA -0.102 4.218 4.320 0.001 0.000 0.205 560 K C 2.501 179.102 176.600 0.001 0.000 1.049 560 K CA 0.859 57.146 56.287 0.001 0.000 0.939 560 K CB -0.037 32.463 32.500 -0.000 0.000 0.717 560 K HN 0.207 nan 8.250 nan 0.000 0.438 561 R N 0.801 121.301 120.500 0.000 0.000 2.096 561 R HA -0.108 4.232 4.340 0.001 0.000 0.235 561 R C 2.228 178.529 176.300 0.002 0.000 1.127 561 R CA 1.426 57.526 56.100 -0.000 0.000 0.968 561 R CB -0.391 29.908 30.300 -0.001 0.000 0.861 561 R HN 0.447 nan 8.270 nan 0.000 0.440 562 Q N 0.186 119.988 119.800 0.004 0.000 2.084 562 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 562 Q C 2.117 178.123 176.000 0.009 0.000 0.978 562 Q CA 1.525 57.332 55.803 0.007 0.000 0.844 562 Q CB -0.106 28.636 28.738 0.007 0.000 0.898 562 Q HN 0.194 nan 8.270 nan 0.000 0.426 563 Q N 1.443 121.248 119.800 0.008 0.000 2.084 563 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 563 Q C 1.438 177.445 176.000 0.011 0.000 0.978 563 Q CA 1.800 57.609 55.803 0.011 0.000 0.844 563 Q CB 0.014 28.757 28.738 0.008 0.000 0.898 563 Q HN 0.367 nan 8.270 nan 0.000 0.426 564 E N -0.438 119.765 120.200 0.006 0.000 2.051 564 E HA -0.178 4.173 4.350 0.001 0.000 0.192 564 E C 1.872 178.476 176.600 0.006 0.000 0.991 564 E CA 1.229 57.630 56.400 0.002 0.000 0.799 564 E CB -0.246 29.450 29.700 -0.006 0.000 0.748 564 E HN 0.356 nan 8.360 nan 0.000 0.449 565 L N 0.919 122.147 121.223 0.008 0.000 2.046 565 L HA -0.147 4.193 4.340 0.001 0.000 0.208 565 L C 2.030 178.917 176.870 0.027 0.000 1.077 565 L CA 1.459 56.307 54.840 0.014 0.000 0.747 565 L CB -0.348 41.718 42.059 0.012 0.000 0.896 565 L HN 0.175 nan 8.230 nan 0.000 0.432 566 L N -0.735 120.503 121.223 0.026 0.000 2.012 566 L HA -0.254 4.086 4.340 0.001 0.000 0.210 566 L C 2.830 179.730 176.870 0.049 0.000 1.073 566 L CA 1.541 56.402 54.840 0.034 0.000 0.748 566 L CB -0.263 41.812 42.059 0.026 0.000 0.891 566 L HN 0.307 nan 8.230 nan 0.000 0.431 567 R N -0.538 119.989 120.500 0.045 0.000 2.096 567 R HA -0.174 4.166 4.340 0.001 0.000 0.235 567 R C 2.205 178.565 176.300 0.100 0.000 1.127 567 R CA 1.169 57.306 56.100 0.063 0.000 0.968 567 R CB -0.297 30.028 30.300 0.041 0.000 0.861 567 R HN 0.368 nan 8.270 nan 0.000 0.440 568 L N -0.333 120.935 121.223 0.075 0.000 2.056 568 L HA -0.147 4.193 4.340 0.001 0.000 0.207 568 L C 2.298 179.283 176.870 0.191 0.000 1.078 568 L CA 1.309 56.207 54.840 0.096 0.000 0.749 568 L CB -0.563 41.509 42.059 0.023 0.000 0.901 568 L HN 0.207 nan 8.230 nan 0.000 0.433 569 T N -0.549 114.081 114.554 0.128 0.000 2.708 569 T HA -0.165 4.185 4.350 0.001 0.000 0.266 569 T C 1.999 176.774 174.700 0.126 0.000 1.037 569 T CA 1.340 63.511 62.100 0.119 0.000 1.146 569 T CB -0.204 68.705 68.868 0.069 0.000 0.865 569 T HN 0.045 nan 8.240 nan 0.000 0.435 570 V N 0.151 120.135 119.914 0.115 0.000 2.407 570 V HA -0.169 3.952 4.120 0.001 0.000 0.248 570 V C 1.984 178.145 176.094 0.112 0.000 1.055 570 V CA 1.636 63.990 62.300 0.089 0.000 1.049 570 V CB -0.641 31.228 31.823 0.077 0.000 0.662 570 V HN 0.692 nan 8.190 nan 0.000 0.455 571 W N 1.355 122.655 121.300 -0.000 0.000 2.358 571 W HA -0.099 4.561 4.660 -0.000 0.000 0.303 571 W C 2.238 178.757 176.519 -0.000 0.000 1.208 571 W CA 1.762 59.107 57.345 -0.000 0.000 1.274 571 W CB -0.601 28.859 29.460 -0.000 0.000 1.138 571 W HN 0.220 nan 8.180 nan 0.000 0.515 572 G N -0.479 108.421 108.800 0.167 0.000 2.402 572 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 572 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 572 G C 1.399 176.184 174.900 -0.192 0.000 1.162 572 G CA 1.580 46.633 45.100 -0.078 0.000 0.777 572 G HN 0.297 nan 8.290 nan 0.000 0.539 573 T N 0.818 115.319 114.554 -0.089 0.000 2.746 573 T HA -0.065 4.286 4.350 0.001 0.000 0.267 573 T C 2.352 176.967 174.700 -0.142 0.000 1.039 573 T CA 1.476 63.524 62.100 -0.087 0.000 1.142 573 T CB -0.124 68.722 68.868 -0.036 0.000 0.866 573 T HN 0.322 nan 8.240 nan 0.000 0.444 574 K N 1.187 121.477 120.400 -0.185 0.000 2.025 574 K HA -0.032 4.288 4.320 0.001 0.000 0.207 574 K C 2.443 178.869 176.600 -0.290 0.000 1.049 574 K CA 0.969 57.136 56.287 -0.201 0.000 0.933 574 K CB -0.207 32.182 32.500 -0.186 0.000 0.714 574 K HN 0.238 nan 8.250 nan 0.000 0.438 575 N N 1.472 119.866 118.700 -0.510 0.000 2.069 575 N HA -0.173 4.567 4.740 0.001 0.000 0.191 575 N C 1.811 177.132 175.510 -0.316 0.000 1.031 575 N CA 1.239 53.955 53.050 -0.556 0.000 0.852 575 N CB -0.013 37.836 38.487 -1.063 0.000 1.018 575 N HN 0.117 nan 8.380 nan 0.000 0.423 576 L N 0.782 121.851 121.223 -0.257 0.000 2.046 576 L HA -0.182 4.158 4.340 0.001 0.000 0.208 576 L C 2.821 179.622 176.870 -0.115 0.000 1.077 576 L CA 1.198 55.948 54.840 -0.150 0.000 0.747 576 L CB -0.711 41.282 42.059 -0.109 0.000 0.896 576 L HN 0.253 nan 8.230 nan 0.000 0.432 577 Q N 0.469 120.198 119.800 -0.118 0.000 2.077 577 Q HA -0.212 4.129 4.340 0.001 0.000 0.206 577 Q C 1.993 177.944 176.000 -0.081 0.000 0.989 577 Q CA 2.815 58.566 55.803 -0.087 0.000 0.853 577 Q CB -0.719 27.969 28.738 -0.085 0.000 0.907 577 Q HN 0.370 nan 8.270 nan 0.000 0.418 578 T N 0.363 114.856 114.554 -0.102 0.000 2.833 578 T HA -0.083 4.268 4.350 0.001 0.000 0.269 578 T C 1.711 176.370 174.700 -0.068 0.000 1.054 578 T CA 1.457 63.507 62.100 -0.083 0.000 1.135 578 T CB -0.162 68.647 68.868 -0.097 0.000 0.869 578 T HN 0.348 nan 8.240 nan 0.000 0.466 579 R N 0.197 120.651 120.500 -0.077 0.000 2.090 579 R HA 0.047 4.388 4.340 0.001 0.000 0.228 579 R C 2.501 178.775 176.300 -0.044 0.000 1.110 579 R CA 0.701 56.767 56.100 -0.058 0.000 0.973 579 R CB -0.498 29.765 30.300 -0.062 0.000 0.869 579 R HN 0.207 nan 8.270 nan 0.000 0.440 580 V N 1.064 120.950 119.914 -0.047 0.000 2.307 580 V HA -0.163 3.957 4.120 0.001 0.000 0.245 580 V C 1.463 177.539 176.094 -0.031 0.000 1.045 580 V CA 1.870 64.148 62.300 -0.036 0.000 1.024 580 V CB -0.498 31.303 31.823 -0.037 0.000 0.651 580 V HN 0.524 nan 8.190 nan 0.000 0.449 581 T N 0.000 114.534 114.554 -0.033 0.000 3.816 581 T HA 0.000 4.350 4.350 0.001 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