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 1va2_31_A DATA FIRST_RESID 565 DATA SEQUENCE RPFMCTWSYC GKRFTRSDEL QRHKRTHTGE K 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 565 R HA 0.000 4.209 4.340 -0.218 0.000 0.208 565 R C 0.000 176.049 176.300 -0.419 0.000 0.893 565 R CA 0.000 55.977 56.100 -0.206 0.000 0.921 565 R CB 0.000 30.317 30.300 0.028 0.000 0.687 566 P HA 0.182 4.385 4.420 -0.363 0.000 0.226 566 P C -2.229 174.634 177.300 -0.729 0.000 1.758 566 P CA -0.064 62.637 63.100 -0.665 0.000 0.896 566 P CB -1.481 29.886 31.700 -0.556 0.000 1.784 567 F N 1.013 120.975 119.950 0.021 0.000 2.500 567 F HA 0.271 4.813 4.527 0.026 0.000 0.349 567 F C -2.138 173.706 175.800 0.073 0.000 1.127 567 F CA -1.121 56.908 58.000 0.049 0.000 0.998 567 F CB 1.165 40.211 39.000 0.076 0.000 1.237 567 F HN -0.557 7.464 8.300 -0.296 0.101 0.439 568 M N 0.589 120.283 119.600 0.156 0.000 2.150 568 M HA 0.435 4.968 4.480 0.089 0.000 0.255 568 M C -1.695 174.565 176.300 -0.067 0.000 0.963 568 M CA -0.944 54.381 55.300 0.043 0.000 1.033 568 M CB 1.998 34.563 32.600 -0.057 0.000 2.007 568 M HN 0.077 8.437 8.290 0.118 0.000 0.462 569 C N 8.171 127.445 119.300 -0.044 0.000 2.595 569 C HA 0.039 4.052 4.460 -0.744 0.000 0.374 569 C C -0.393 174.268 174.990 -0.548 0.000 1.250 569 C CA -0.244 58.500 59.018 -0.458 0.000 1.595 569 C CB -1.412 26.231 27.740 -0.162 0.000 2.257 569 C HN 0.603 8.970 8.230 0.229 0.000 0.568 570 T N 6.033 120.239 114.554 -0.581 0.000 3.584 570 T HA 0.285 4.441 4.350 -0.324 0.000 0.259 570 T C 0.140 174.697 174.700 -0.240 0.000 1.009 570 T CA -2.084 59.801 62.100 -0.358 0.000 1.103 570 T CB -0.994 67.745 68.868 -0.215 0.000 1.099 570 T HN -0.207 7.684 8.240 -0.582 0.000 0.539 571 W N 1.925 123.211 121.300 -0.023 0.000 2.104 571 W HA -0.433 4.217 4.660 -0.018 0.000 0.318 571 W C 1.184 177.700 176.519 -0.006 0.000 1.192 571 W CA 2.141 59.466 57.345 -0.033 0.000 1.077 571 W CB -1.239 28.169 29.460 -0.087 0.000 1.131 571 W HN -0.049 7.348 8.180 -1.306 0.000 0.483 572 S N -2.729 113.145 115.700 0.291 0.000 2.510 572 S HA -0.067 4.505 4.470 0.169 0.000 0.230 572 S C -0.420 174.319 174.600 0.231 0.000 1.066 572 S CA 1.685 60.013 58.200 0.213 0.000 0.941 572 S CB 0.514 63.837 63.200 0.206 0.000 0.829 572 S HN 0.013 8.554 8.310 0.385 0.000 0.530 573 Y N -1.930 118.431 120.300 0.100 0.000 2.803 573 Y HA 0.114 4.692 4.550 0.046 0.000 0.265 573 Y C -1.306 174.654 175.900 0.100 0.000 0.992 573 Y CA -0.003 58.142 58.100 0.075 0.000 1.174 573 Y CB -0.933 37.570 38.460 0.071 0.000 1.154 573 Y HN -0.725 7.729 8.280 0.291 0.000 0.582 574 C N 1.001 120.378 119.300 0.128 0.000 2.522 574 C HA 0.073 4.756 4.460 0.371 0.000 0.280 574 C C 0.299 175.348 174.990 0.099 0.000 1.303 574 C CA -0.149 58.987 59.018 0.196 0.000 1.709 574 C CB 0.039 27.832 27.740 0.088 0.000 2.071 574 C HN 0.206 8.435 8.230 -0.000 0.000 0.492 575 G N 1.699 110.458 108.800 -0.068 0.000 2.392 575 G HA2 -0.304 3.555 3.960 -0.169 0.000 0.290 575 G HA3 -0.304 3.609 3.960 -0.078 0.000 0.290 575 G C -1.559 173.283 174.900 -0.097 0.000 1.032 575 G CA 0.392 45.427 45.100 -0.107 0.000 1.269 575 G HN 0.127 8.337 8.290 -0.133 0.000 0.511 576 K N -0.655 119.645 120.400 -0.166 0.000 2.582 576 K HA 0.022 4.184 4.320 -0.263 0.000 0.259 576 K C -2.044 174.294 176.600 -0.436 0.000 0.973 576 K CA -1.027 55.083 56.287 -0.295 0.000 0.880 576 K CB 2.855 35.168 32.500 -0.312 0.000 1.310 576 K HN -0.154 7.993 8.250 -0.173 0.000 0.443 577 R N 2.322 122.567 120.500 -0.425 0.000 2.543 577 R HA -0.018 4.186 4.340 -0.227 0.000 0.268 577 R C -0.543 175.419 176.300 -0.563 0.000 1.067 577 R CA 0.091 55.987 56.100 -0.340 0.000 1.142 577 R CB 1.268 31.460 30.300 -0.179 0.000 1.110 577 R HN 0.119 8.177 8.270 -0.354 0.000 0.549 578 F N -0.589 119.350 119.950 -0.018 0.000 2.629 578 F HA 0.296 4.805 4.527 -0.030 0.000 0.316 578 F C -0.635 175.255 175.800 0.150 0.000 1.081 578 F CA -1.038 56.973 58.000 0.018 0.000 0.954 578 F CB 3.850 42.843 39.000 -0.012 0.000 1.337 578 F HN 0.772 9.049 8.300 0.101 0.084 0.474 579 T N 0.522 115.303 114.554 0.378 0.000 3.010 579 T HA 0.044 4.654 4.350 0.433 0.000 0.257 579 T C -0.975 173.892 174.700 0.279 0.000 1.020 579 T CA 0.076 62.386 62.100 0.350 0.000 0.938 579 T CB 0.677 69.655 68.868 0.182 0.000 1.049 579 T HN 0.135 8.601 8.240 0.376 0.000 0.522 580 R N -0.296 120.170 120.500 -0.056 0.000 2.621 580 R HA 0.269 4.163 4.340 -0.744 0.000 0.284 580 R C -0.400 175.401 176.300 -0.831 0.000 0.998 580 R CA -1.475 54.311 56.100 -0.524 0.000 0.895 580 R CB 2.409 32.566 30.300 -0.237 0.000 1.195 580 R HN -0.612 7.701 8.270 0.072 0.000 0.450 581 S N 2.679 117.644 115.700 -1.225 0.000 2.382 581 S HA -0.335 3.740 4.470 -0.657 0.000 0.228 581 S C 1.068 175.441 174.600 -0.380 0.000 1.027 581 S CA 3.214 60.972 58.200 -0.737 0.000 0.991 581 S CB 0.016 62.915 63.200 -0.501 0.000 0.823 581 S HN 0.681 8.147 8.310 -1.406 0.000 0.469 582 D N -0.728 119.481 120.400 -0.319 0.000 2.158 582 D HA -0.261 4.288 4.640 -0.151 0.000 0.197 582 D C 2.163 178.331 176.300 -0.220 0.000 0.995 582 D CA 3.188 57.067 54.000 -0.202 0.000 0.846 582 D CB -0.541 40.167 40.800 -0.153 0.000 0.941 582 D HN 0.260 8.405 8.370 -0.358 0.011 0.456 583 E N -0.169 119.833 120.200 -0.330 0.000 2.023 583 E HA -0.290 3.895 4.350 -0.275 0.000 0.196 583 E C 2.167 178.440 176.600 -0.546 0.000 1.003 583 E CA 2.985 59.105 56.400 -0.468 0.000 0.809 583 E CB -0.440 28.832 29.700 -0.712 0.000 0.755 583 E HN -0.676 7.354 8.360 -0.351 0.119 0.449 584 L N -2.286 118.556 121.223 -0.634 0.000 2.127 584 L HA -0.269 3.975 4.340 -0.160 0.000 0.211 584 L C 2.992 179.893 176.870 0.052 0.000 1.089 584 L CA 3.400 58.100 54.840 -0.234 0.000 0.757 584 L CB -0.743 41.259 42.059 -0.095 0.000 0.899 584 L HN -0.524 7.309 8.230 -0.661 0.000 0.434 585 Q N -1.003 118.777 119.800 -0.032 0.000 1.993 585 Q HA -0.296 4.079 4.340 0.057 0.000 0.202 585 Q C 2.685 178.697 176.000 0.021 0.000 0.984 585 Q CA 2.824 58.634 55.803 0.012 0.000 0.837 585 Q CB -0.740 27.980 28.738 -0.029 0.000 0.902 585 Q HN -0.411 7.669 8.270 -0.123 0.116 0.423 586 R N -1.708 118.788 120.500 -0.006 0.000 2.073 586 R HA -0.274 4.071 4.340 0.009 0.000 0.229 586 R C 2.391 178.726 176.300 0.058 0.000 1.120 586 R CA 2.759 58.867 56.100 0.013 0.000 0.967 586 R CB -0.231 30.068 30.300 -0.002 0.000 0.862 586 R HN -0.335 7.907 8.270 -0.047 0.000 0.436 587 H N 1.223 120.276 119.070 -0.029 0.000 2.353 587 H HA -0.261 4.338 4.556 0.071 0.000 0.300 587 H C 2.266 177.720 175.328 0.210 0.000 1.090 587 H CA 3.510 59.596 56.048 0.064 0.000 1.327 587 H CB 0.235 30.005 29.762 0.015 0.000 1.383 587 H HN 0.675 8.875 8.280 0.072 0.123 0.508 588 K N -1.266 119.174 120.400 0.068 0.000 2.147 588 K HA -0.293 4.176 4.320 0.249 0.000 0.205 588 K C 2.203 178.832 176.600 0.048 0.000 1.049 588 K CA 2.861 59.258 56.287 0.183 0.000 0.936 588 K CB -0.570 32.183 32.500 0.423 0.000 0.722 588 K HN 0.229 8.495 8.250 0.241 0.129 0.446 589 R N -2.816 117.698 120.500 0.023 0.000 2.185 589 R HA -0.249 4.081 4.340 -0.016 0.000 0.247 589 R C 0.076 176.369 176.300 -0.011 0.000 1.159 589 R CA 1.992 58.090 56.100 -0.003 0.000 0.988 589 R CB -0.281 30.020 30.300 0.002 0.000 0.871 589 R HN -0.496 7.676 8.270 0.045 0.125 0.458 590 T N -5.043 109.499 114.554 -0.021 0.000 3.374 590 T HA 0.128 4.468 4.350 -0.017 0.000 0.267 590 T C -0.628 174.039 174.700 -0.054 0.000 0.996 590 T CA -1.102 60.980 62.100 -0.030 0.000 0.977 590 T CB 0.071 68.922 68.868 -0.027 0.000 1.149 590 T HN -0.457 7.598 8.240 -0.037 0.163 0.517 591 H N 2.912 121.938 119.070 -0.073 0.000 2.334 591 H HA 0.183 4.734 4.556 -0.008 0.000 0.307 591 H C 1.698 177.018 175.328 -0.014 0.000 1.092 591 H CA 2.134 58.166 56.048 -0.026 0.000 1.567 591 H CB 1.592 31.380 29.762 0.043 0.000 1.505 591 H HN 0.118 8.381 8.280 0.069 0.058 0.637 592 T N -1.995 112.629 114.554 0.116 0.000 2.849 592 T HA -0.179 4.208 4.350 0.062 0.000 0.270 592 T C 1.374 176.087 174.700 0.021 0.000 1.066 592 T CA 1.764 63.880 62.100 0.027 0.000 1.130 592 T CB 0.224 69.045 68.868 -0.079 0.000 0.864 592 T HN 0.002 8.280 8.240 0.063 0.000 0.481 593 G N 0.378 109.185 108.800 0.012 0.000 2.142 593 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.225 593 G HA3 -0.352 3.613 3.960 0.008 0.000 0.225 593 G C -0.933 173.961 174.900 -0.010 0.000 1.015 593 G CA -0.235 44.866 45.100 0.002 0.000 0.716 593 G HN 0.038 8.307 8.290 0.013 0.029 0.508 594 E N -1.213 118.973 120.200 -0.022 0.000 3.191 594 E HA 0.052 4.390 4.350 -0.021 0.000 0.303 594 E C -1.937 174.641 176.600 -0.036 0.000 1.197 594 E CA 0.342 56.726 56.400 -0.027 0.000 0.901 594 E CB 1.217 30.899 29.700 -0.030 0.000 1.446 594 E HN -0.393 7.951 8.360 -0.026 0.000 0.385 595 K N 0.000 120.382 120.400 -0.030 0.000 2.780 595 K HA 0.000 4.299 4.320 -0.036 0.000 0.191 595 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 595 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 595 K HN 0.000 8.236 8.250 -0.023 0.000 0.543