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 1ssu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQEScKGRcT EGFNVDKKCQ CDELcSYYQS ccTDYTAEcK PQVTRGDVFT DATA SEQUENCE M 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 1 D HA 0.000 4.641 4.640 0.001 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 Q N 0.991 120.793 119.800 0.003 0.000 2.482 2 Q HA 0.500 4.843 4.340 0.006 0.000 0.286 2 Q C -1.993 174.010 176.000 0.006 0.000 1.007 2 Q CA -0.694 55.112 55.803 0.005 0.000 0.801 2 Q CB 2.443 31.185 28.738 0.006 0.000 1.455 2 Q HN 0.546 8.818 8.270 0.003 0.000 0.398 3 E N 1.153 121.358 120.200 0.008 0.000 2.450 3 E HA 0.285 4.640 4.350 0.008 0.000 0.272 3 E C -1.736 174.872 176.600 0.014 0.000 0.967 3 E CA -0.657 55.749 56.400 0.010 0.000 0.818 3 E CB 1.843 31.549 29.700 0.009 0.000 1.401 3 E HN 0.214 8.580 8.360 0.010 0.000 0.450 4 S N -1.360 114.348 115.700 0.014 0.000 2.720 4 S HA 0.125 4.608 4.470 0.022 0.000 0.287 4 S C -0.241 174.371 174.600 0.020 0.000 1.168 4 S CA -1.009 57.201 58.200 0.017 0.000 0.832 4 S CB 2.283 65.490 63.200 0.012 0.000 1.166 4 S HN -0.206 8.112 8.310 0.012 0.000 0.493 5 c N 1.419 120.031 118.600 0.021 0.000 2.443 5 c HA -0.136 4.453 4.570 0.033 0.000 0.290 5 c C 0.325 174.423 174.090 0.013 0.000 1.476 5 c CA 0.294 56.636 56.329 0.021 0.000 1.772 5 c CB -1.099 41.418 42.510 0.012 0.000 1.714 5 c HN 0.370 8.791 8.230 0.020 -0.180 0.562 6 K N 0.893 121.298 120.400 0.008 0.000 2.307 6 K HA -0.203 4.118 4.320 0.002 0.000 0.285 6 K C 0.367 176.971 176.600 0.007 0.000 1.073 6 K CA 1.787 58.077 56.287 0.005 0.000 0.996 6 K CB -1.203 31.298 32.500 0.003 0.000 0.994 6 K HN -0.858 7.326 8.250 0.008 0.070 0.452 7 G N 3.779 112.583 108.800 0.008 0.000 2.163 7 G HA2 -0.272 3.693 3.960 0.008 0.000 0.213 7 G HA3 -0.272 3.692 3.960 0.008 0.000 0.213 7 G C -0.005 174.903 174.900 0.013 0.000 0.991 7 G CA 0.183 45.288 45.100 0.009 0.000 0.653 7 G HN 0.109 8.403 8.290 0.006 0.000 0.518 8 R N -2.464 118.047 120.500 0.018 0.000 2.576 8 R HA 0.232 4.588 4.340 0.026 0.000 0.237 8 R C -0.267 176.057 176.300 0.039 0.000 0.917 8 R CA -0.115 56.002 56.100 0.028 0.000 1.002 8 R CB 2.386 32.706 30.300 0.033 0.000 1.428 8 R HN 0.166 8.349 8.270 0.016 0.097 0.603 9 c N 1.813 120.430 118.600 0.029 0.000 2.517 9 c HA -0.021 4.574 4.570 0.042 0.000 0.403 9 c C 0.319 174.433 174.090 0.039 0.000 1.467 9 c CA 1.597 57.942 56.329 0.027 0.000 1.542 9 c CB -2.392 40.114 42.510 -0.007 0.000 2.482 9 c HN -0.478 7.763 8.230 0.019 0.000 0.610 10 T N 2.768 117.365 114.554 0.071 0.000 3.946 10 T HA -0.425 4.075 4.350 0.131 -0.071 0.356 10 T C 0.058 174.804 174.700 0.076 0.000 0.758 10 T CA 1.474 63.627 62.100 0.088 0.000 1.911 10 T CB -1.801 67.107 68.868 0.066 0.000 1.835 10 T HN 0.546 8.846 8.240 0.099 0.000 0.807 11 E N -0.777 119.467 120.200 0.074 0.000 2.265 11 E HA -0.255 4.122 4.350 0.046 0.000 0.196 11 E C 0.364 177.004 176.600 0.066 0.000 0.996 11 E CA 1.010 57.445 56.400 0.057 0.000 0.832 11 E CB 0.024 29.750 29.700 0.043 0.000 0.756 11 E HN -0.333 8.056 8.360 0.081 0.020 0.491 12 G N -0.368 108.491 108.800 0.098 0.000 2.650 12 G HA2 -0.203 3.847 3.960 0.151 0.000 0.686 12 G HA3 -0.203 3.818 3.960 0.102 0.000 0.686 12 G C -1.314 173.678 174.900 0.154 0.000 1.205 12 G CA -0.934 44.242 45.100 0.126 0.000 0.781 12 G HN -0.579 7.732 8.290 0.114 0.047 0.648 13 F N 2.438 122.407 119.950 0.033 0.000 2.538 13 F HA -0.143 4.572 4.527 0.005 -0.185 0.371 13 F C -1.195 174.595 175.800 -0.017 0.000 1.087 13 F CA -0.130 57.879 58.000 0.014 0.000 1.250 13 F CB 0.635 39.662 39.000 0.046 0.000 1.110 13 F HN 0.097 8.598 8.300 0.336 0.000 0.570 14 N N 8.953 127.201 118.700 -0.752 0.000 2.969 14 N HA 0.055 4.225 4.740 -0.950 0.000 0.230 14 N C -1.111 173.953 175.510 -0.744 0.000 1.397 14 N CA 0.291 52.882 53.050 -0.765 0.000 0.762 14 N CB 0.579 38.867 38.487 -0.332 0.000 1.495 14 N HN 0.155 8.457 8.380 -0.600 -0.282 0.583 15 V N 4.026 123.300 119.914 -1.066 0.000 2.982 15 V HA -0.243 3.679 4.120 -0.524 -0.117 0.265 15 V C -0.075 175.811 176.094 -0.348 0.000 1.122 15 V CA 2.214 64.125 62.300 -0.648 0.000 1.143 15 V CB 0.378 31.790 31.823 -0.686 0.000 0.726 15 V HN 0.463 7.623 8.190 -1.716 0.000 0.507 16 D N -1.631 118.592 120.400 -0.295 0.000 2.219 16 D HA -0.110 4.440 4.640 -0.150 0.000 0.205 16 D C 0.303 176.518 176.300 -0.141 0.000 0.970 16 D CA 1.834 55.727 54.000 -0.180 0.000 0.851 16 D CB 0.626 41.335 40.800 -0.153 0.000 0.943 16 D HN -0.668 7.611 8.370 -0.358 -0.123 0.488 17 K N -0.176 120.131 120.400 -0.156 0.000 2.295 17 K HA -0.035 4.236 4.320 -0.083 0.000 0.270 17 K C -0.327 176.227 176.600 -0.077 0.000 1.011 17 K CA -0.045 56.180 56.287 -0.103 0.000 0.953 17 K CB 0.627 33.069 32.500 -0.098 0.000 0.956 17 K HN -0.277 7.707 8.250 -0.215 0.137 0.477 18 K N 0.651 121.023 120.400 -0.048 0.000 2.280 18 K HA -0.161 4.139 4.320 -0.033 0.000 0.202 18 K C -0.178 176.413 176.600 -0.015 0.000 1.047 18 K CA 1.560 57.829 56.287 -0.029 0.000 0.942 18 K CB 0.028 32.516 32.500 -0.020 0.000 0.739 18 K HN 0.195 8.418 8.250 -0.045 0.000 0.457 19 C N -1.813 117.482 119.300 -0.010 0.000 2.431 19 C HA 0.307 4.906 4.460 0.018 -0.128 0.321 19 C C -0.616 174.384 174.990 0.017 0.000 1.202 19 C CA -2.105 56.921 59.018 0.014 0.000 1.398 19 C CB 0.342 28.102 27.740 0.034 0.000 2.047 19 C HN -0.410 7.773 8.230 -0.020 0.035 0.465 20 Q N 7.212 127.032 119.800 0.033 0.000 3.181 20 Q HA 0.212 4.642 4.340 0.063 -0.053 0.293 20 Q C 0.082 176.146 176.000 0.107 0.000 1.406 20 Q CA -1.641 54.205 55.803 0.072 0.000 1.026 20 Q CB -2.634 26.168 28.738 0.107 0.000 1.630 20 Q HN 0.446 8.732 8.270 0.028 0.000 0.553 21 C N 4.520 123.895 119.300 0.125 0.000 2.842 21 C HA 0.009 4.632 4.460 0.272 0.000 0.472 21 C C -1.048 174.083 174.990 0.235 0.000 1.272 21 C CA -0.114 59.017 59.018 0.190 0.000 1.549 21 C CB -2.729 25.083 27.740 0.120 0.000 1.870 21 C HN -0.057 8.177 8.230 0.086 0.048 0.613 22 D N -1.784 118.779 120.400 0.271 0.000 2.759 22 D HA 0.144 4.938 4.640 0.257 0.000 0.321 22 D C 0.140 176.592 176.300 0.253 0.000 1.267 22 D CA -0.888 53.268 54.000 0.259 0.000 0.933 22 D CB 1.341 42.267 40.800 0.209 0.000 1.431 22 D HN -0.339 8.062 8.370 0.216 0.099 0.504 23 E N -2.422 117.900 120.200 0.203 0.000 2.333 23 E HA -0.191 4.292 4.350 0.222 0.000 0.198 23 E C 0.713 177.355 176.600 0.069 0.000 1.007 23 E CA 2.243 58.736 56.400 0.154 0.000 0.845 23 E CB -0.130 29.635 29.700 0.109 0.000 0.766 23 E HN 0.341 8.812 8.360 0.185 0.000 0.507 24 L N -3.641 117.617 121.223 0.059 0.000 2.693 24 L HA 0.334 4.673 4.340 -0.002 0.000 0.235 24 L C 1.023 177.962 176.870 0.115 0.000 1.127 24 L CA -0.650 54.201 54.840 0.019 0.000 0.914 24 L CB 0.763 42.716 42.059 -0.177 0.000 1.193 24 L HN -0.164 8.441 8.230 0.118 -0.304 0.502 25 c N -1.696 116.934 118.600 0.049 0.000 2.422 25 c HA -0.190 4.510 4.570 0.216 0.000 0.279 25 c C 1.438 175.533 174.090 0.008 0.000 1.305 25 c CA 2.306 58.663 56.329 0.046 0.000 1.757 25 c CB -1.196 41.232 42.510 -0.136 0.000 1.962 25 c HN -0.667 7.559 8.230 -0.006 0.000 0.499 26 S N 1.283 116.941 115.700 -0.070 0.000 2.399 26 S HA -0.358 4.069 4.470 -0.072 0.000 0.231 26 S C 0.857 175.463 174.600 0.009 0.000 1.022 26 S CA 2.942 61.112 58.200 -0.050 0.000 0.983 26 S CB -0.704 62.460 63.200 -0.059 0.000 0.803 26 S HN -0.246 7.971 8.310 -0.117 0.023 0.480 27 Y N 1.248 121.459 120.300 -0.147 0.000 2.497 27 Y HA -0.205 4.199 4.550 -0.243 0.000 0.292 27 Y C -0.553 175.096 175.900 -0.418 0.000 1.137 27 Y CA 1.480 59.403 58.100 -0.295 0.000 1.285 27 Y CB 0.405 38.634 38.460 -0.386 0.000 0.991 27 Y HN -0.483 7.855 8.280 0.122 0.015 0.556 28 Y N -3.595 116.597 120.300 -0.181 0.000 2.471 28 Y HA 0.041 4.413 4.550 -0.296 0.000 0.249 28 Y C -0.711 175.130 175.900 -0.099 0.000 1.116 28 Y CA 0.044 58.026 58.100 -0.197 0.000 1.240 28 Y CB 0.967 39.361 38.460 -0.109 0.000 1.251 28 Y HN -0.592 7.550 8.280 0.067 0.178 0.527 29 Q N -2.518 117.312 119.800 0.049 0.000 2.457 29 Q HA -0.370 3.970 4.340 -0.000 0.000 0.283 29 Q C -0.556 175.463 176.000 0.031 0.000 1.234 29 Q CA 1.531 57.346 55.803 0.020 0.000 0.877 29 Q CB -2.542 26.197 28.738 0.002 0.000 1.250 29 Q HN 0.171 8.460 8.270 0.031 0.000 0.481 30 S N -5.584 110.144 115.700 0.046 0.000 2.855 30 S HA 0.152 4.634 4.470 0.021 0.000 0.249 30 S C -0.899 173.712 174.600 0.019 0.000 1.033 30 S CA -1.456 56.763 58.200 0.032 0.000 1.038 30 S CB 1.347 64.570 63.200 0.038 0.000 0.960 30 S HN -0.345 7.982 8.310 0.073 0.026 0.548 31 c N 2.105 120.704 118.600 -0.002 0.000 2.563 31 c HA 0.208 4.944 4.570 -0.004 -0.169 0.358 31 c C 1.133 175.249 174.090 0.044 0.000 1.336 31 c CA 0.388 56.708 56.329 -0.015 0.000 2.454 31 c CB 0.507 42.933 42.510 -0.139 0.000 2.448 31 c HN -0.227 7.996 8.230 -0.012 0.000 0.670 32 c N 2.510 121.172 118.600 0.103 0.000 2.641 32 c HA -0.000 4.615 4.570 0.076 0.000 0.412 32 c C 1.946 176.099 174.090 0.105 0.000 1.312 32 c CA -0.729 55.668 56.329 0.112 0.000 1.838 32 c CB 0.036 42.633 42.510 0.146 0.000 2.682 32 c HN 0.403 8.717 8.230 0.140 0.000 0.627 33 T N -1.478 113.119 114.554 0.072 0.000 2.946 33 T HA -0.320 4.061 4.350 0.051 0.000 0.271 33 T C -0.145 174.596 174.700 0.068 0.000 1.104 33 T CA 2.397 64.531 62.100 0.058 0.000 1.114 33 T CB -0.299 68.593 68.868 0.039 0.000 0.867 33 T HN 0.477 8.753 8.240 0.060 0.000 0.513 34 D N -0.290 120.161 120.400 0.085 0.000 2.865 34 D HA 0.147 4.837 4.640 0.083 0.000 0.347 34 D C -1.528 174.836 176.300 0.107 0.000 1.498 34 D CA -1.049 52.999 54.000 0.080 0.000 0.787 34 D CB -0.090 40.736 40.800 0.042 0.000 1.190 34 D HN -0.695 7.687 8.370 0.092 0.044 0.445 35 Y N 2.197 122.508 120.300 0.019 0.000 2.062 35 Y HA -0.438 4.125 4.550 0.023 0.000 0.273 35 Y C 0.743 176.654 175.900 0.018 0.000 1.206 35 Y CA 3.749 61.863 58.100 0.023 0.000 1.125 35 Y CB -0.172 38.307 38.460 0.032 0.000 0.951 35 Y HN -0.678 7.755 8.280 0.255 0.000 0.501 36 T N -1.026 113.579 114.554 0.085 0.000 3.051 36 T HA -0.349 3.890 4.350 -0.184 0.000 0.269 36 T C -0.128 174.520 174.700 -0.087 0.000 1.127 36 T CA 3.028 65.111 62.100 -0.027 0.000 1.107 36 T CB -1.124 67.809 68.868 0.109 0.000 0.898 36 T HN 0.067 8.476 8.240 0.282 0.000 0.517 37 A N -1.324 121.455 122.820 -0.068 0.000 2.390 37 A HA 0.320 4.598 4.320 -0.069 0.000 0.225 37 A C 0.607 178.147 177.584 -0.073 0.000 1.232 37 A CA 1.067 53.068 52.037 -0.061 0.000 0.964 37 A CB 0.282 19.268 19.000 -0.023 0.000 1.064 37 A HN -0.111 7.962 8.150 -0.036 0.056 0.525 38 E N -3.682 116.466 120.200 -0.087 0.000 2.367 38 E HA 0.213 4.529 4.350 -0.056 0.000 0.204 38 E C 0.401 176.938 176.600 -0.104 0.000 0.840 38 E CA 0.930 57.289 56.400 -0.068 0.000 1.051 38 E CB 3.033 32.721 29.700 -0.020 0.000 1.051 38 E HN -0.026 8.184 8.360 -0.086 0.098 0.509 39 c N -2.774 115.708 118.600 -0.197 0.000 3.392 39 c HA 0.397 4.904 4.570 -0.105 0.000 0.301 39 c C -0.926 172.896 174.090 -0.446 0.000 1.354 39 c CA -1.007 55.198 56.329 -0.207 0.000 1.732 39 c CB 1.067 43.579 42.510 0.003 0.000 2.269 39 c HN -0.189 7.764 8.230 -0.261 0.121 0.673 40 K N 3.821 123.820 120.400 -0.667 0.000 2.473 40 K HA -0.159 3.560 4.320 -1.001 0.000 0.277 40 K C -1.424 175.023 176.600 -0.255 0.000 1.052 40 K CA -0.014 55.909 56.287 -0.607 0.000 1.114 40 K CB 0.215 32.476 32.500 -0.397 0.000 0.869 40 K HN -0.537 7.357 8.250 -0.593 0.000 0.481 41 P HA -0.144 4.261 4.420 -0.024 0.000 0.269 41 P C -0.552 176.722 177.300 -0.044 0.000 1.205 41 P CA -0.012 63.066 63.100 -0.037 0.000 0.780 41 P CB 0.448 32.165 31.700 0.029 0.000 0.858 42 Q N 2.144 121.928 119.800 -0.026 0.000 2.349 42 Q HA -0.244 4.066 4.340 -0.049 0.000 0.287 42 Q C -0.624 175.355 176.000 -0.034 0.000 1.044 42 Q CA 1.467 57.249 55.803 -0.034 0.000 0.918 42 Q CB 0.002 28.727 28.738 -0.021 0.000 1.242 42 Q HN 0.341 8.605 8.270 -0.011 0.000 0.405 43 V N -0.826 119.058 119.914 -0.050 0.000 2.656 43 V HA 0.244 4.344 4.120 -0.034 0.000 0.312 43 V C -0.687 175.365 176.094 -0.070 0.000 1.181 43 V CA -1.237 61.034 62.300 -0.048 0.000 1.250 43 V CB -0.365 31.432 31.823 -0.044 0.000 1.468 43 V HN -0.076 8.076 8.190 -0.063 0.000 0.651 44 T N 0.496 114.998 114.554 -0.087 0.000 2.946 44 T HA -0.077 4.152 4.350 -0.200 0.000 0.312 44 T C 0.208 174.828 174.700 -0.134 0.000 1.066 44 T CA 1.107 63.113 62.100 -0.157 0.000 1.138 44 T CB 1.012 69.770 68.868 -0.184 0.000 1.014 44 T HN -0.359 7.842 8.240 -0.065 0.000 0.544 45 R N 6.294 126.687 120.500 -0.179 0.000 2.369 45 R HA 0.161 4.460 4.340 -0.067 0.000 0.210 45 R C 0.255 176.501 176.300 -0.090 0.000 0.881 45 R CA 0.032 56.067 56.100 -0.109 0.000 1.031 45 R CB 1.385 31.629 30.300 -0.094 0.000 1.184 45 R HN 0.624 8.742 8.270 -0.253 0.000 0.581 46 G N -0.533 108.165 108.800 -0.170 0.000 2.613 46 G HA2 -0.195 3.859 3.960 0.157 0.000 0.199 46 G HA3 -0.195 3.791 3.960 0.043 0.000 0.199 46 G C -1.232 173.663 174.900 -0.008 0.000 0.991 46 G CA -0.084 45.010 45.100 -0.010 0.000 0.756 46 G HN 0.120 8.194 8.290 -0.359 0.000 0.515 47 D N -1.825 118.436 120.400 -0.231 0.000 2.556 47 D HA 0.208 4.900 4.640 0.087 0.000 0.237 47 D C -0.849 175.313 176.300 -0.231 0.000 1.296 47 D CA -0.635 53.302 54.000 -0.104 0.000 0.807 47 D CB 2.690 43.464 40.800 -0.043 0.000 1.084 47 D HN -0.080 8.121 8.370 -0.283 0.000 0.510 48 V N -1.140 118.386 119.914 -0.646 0.000 2.752 48 V HA 0.124 4.115 4.120 -0.215 0.000 0.302 48 V C -2.968 172.607 176.094 -0.864 0.000 1.133 48 V CA -0.506 61.497 62.300 -0.495 0.000 0.919 48 V CB 1.516 33.173 31.823 -0.276 0.000 1.026 48 V HN -0.742 6.764 8.190 -1.140 0.000 0.429 49 F N 5.523 125.472 119.950 -0.002 0.000 2.697 49 F HA 0.323 4.849 4.527 -0.000 0.000 0.367 49 F C -1.006 174.794 175.800 0.000 0.000 1.300 49 F CA -0.312 57.688 58.000 -0.001 0.000 1.121 49 F CB 1.070 40.070 39.000 0.000 0.000 1.188 49 F HN 0.274 8.593 8.300 0.033 0.000 0.511 50 T N 1.287 115.894 114.554 0.088 0.000 2.900 50 T HA 0.332 4.728 4.350 0.077 0.000 0.295 50 T C -1.394 173.323 174.700 0.027 0.000 1.044 50 T CA -0.477 61.660 62.100 0.061 0.000 0.995 50 T CB 1.281 70.179 68.868 0.049 0.000 1.072 50 T HN -0.515 7.734 8.240 0.015 0.000 0.473 51 M N 0.000 119.617 119.600 0.028 0.000 2.572 51 M HA 0.000 4.484 4.480 0.007 0.000 0.227 51 M CA 0.000 55.310 55.300 0.017 0.000 0.988 51 M CB 0.000 32.613 32.600 0.021 0.000 1.302 51 M HN 0.000 8.311 8.290 0.035 0.000 0.411