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 2jup_1_W DATA FIRST_RESID 1 DATA SEQUENCE GATAVSEWTE YKTADGKTYY YNNRTLESTW EKPQELK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 A N 1.167 123.992 122.820 0.009 0.000 2.520 2 A HA 0.893 5.219 4.320 0.011 0.000 0.298 2 A C -0.848 176.745 177.584 0.014 0.000 1.051 2 A CA -0.539 51.504 52.037 0.010 0.000 0.690 2 A CB 2.714 21.719 19.000 0.007 0.000 1.281 2 A HN 0.249 8.404 8.150 0.009 0.000 0.402 3 T N 1.910 116.475 114.554 0.019 0.000 2.912 3 T HA 0.140 4.507 4.350 0.028 0.000 0.280 3 T C -1.213 173.506 174.700 0.031 0.000 0.989 3 T CA -0.338 61.780 62.100 0.029 0.000 0.995 3 T CB 1.232 70.121 68.868 0.035 0.000 1.077 3 T HN -0.007 8.244 8.240 0.018 0.000 0.531 4 A N 2.243 125.091 122.820 0.046 0.000 2.365 4 A HA 0.407 4.736 4.320 0.015 0.000 0.318 4 A C -2.430 175.201 177.584 0.079 0.000 1.091 4 A CA -0.823 51.236 52.037 0.037 0.000 0.763 4 A CB 2.103 21.116 19.000 0.021 0.000 1.248 4 A HN 0.189 8.541 8.150 0.059 -0.167 0.442 5 V N 0.798 120.727 119.914 0.025 0.000 2.407 5 V HA 0.254 4.529 4.120 0.257 0.000 0.291 5 V C -1.062 174.833 176.094 -0.331 0.000 1.018 5 V CA -1.307 61.011 62.300 0.029 0.000 0.842 5 V CB 1.286 33.162 31.823 0.088 0.000 0.996 5 V HN 0.191 8.371 8.190 -0.017 0.000 0.426 6 S N 6.747 121.953 115.700 -0.823 0.000 2.671 6 S HA 0.103 4.181 4.470 -0.654 0.000 0.272 6 S C -0.901 172.814 174.600 -1.476 0.000 1.174 6 S CA -0.646 56.834 58.200 -1.199 0.000 1.004 6 S CB 1.418 63.810 63.200 -1.347 0.000 1.077 6 S HN 0.200 8.142 8.310 -0.613 0.000 0.553 7 E N 2.411 122.068 120.200 -0.906 0.000 2.220 7 E HA -0.058 4.052 4.350 -0.400 0.000 0.272 7 E C -1.323 175.078 176.600 -0.331 0.000 1.099 7 E CA 0.141 56.250 56.400 -0.485 0.000 0.907 7 E CB -0.664 28.922 29.700 -0.191 0.000 1.022 7 E HN 0.303 8.247 8.360 -0.692 0.000 0.428 8 W N 6.056 127.387 121.300 0.051 0.000 2.394 8 W HA 0.202 4.926 4.660 0.107 0.000 0.312 8 W C -0.183 176.432 176.519 0.161 0.000 0.981 8 W CA -2.183 55.215 57.345 0.088 0.000 1.519 8 W CB 0.678 30.132 29.460 -0.010 0.000 1.304 8 W HN 0.204 8.303 8.180 -0.135 0.000 0.412 9 T N 2.527 117.312 114.554 0.386 0.000 2.884 9 T HA 0.279 4.730 4.350 0.167 0.000 0.277 9 T C -1.203 173.598 174.700 0.170 0.000 0.976 9 T CA -1.970 60.252 62.100 0.203 0.000 0.956 9 T CB 1.382 70.281 68.868 0.052 0.000 1.113 9 T HN -0.023 8.462 8.240 0.407 0.000 0.554 10 E N 0.977 121.150 120.200 -0.046 0.000 2.073 10 E HA 0.155 4.365 4.350 -0.233 0.000 0.269 10 E C -1.020 175.413 176.600 -0.279 0.000 0.917 10 E CA -0.205 56.092 56.400 -0.171 0.000 0.757 10 E CB 0.535 30.147 29.700 -0.148 0.000 1.111 10 E HN 0.210 8.509 8.360 -0.101 0.000 0.410 11 Y N 6.082 126.207 120.300 -0.292 0.000 2.837 11 Y HA 0.101 4.510 4.550 -0.234 0.000 0.356 11 Y C -1.361 174.357 175.900 -0.302 0.000 1.035 11 Y CA -1.488 56.402 58.100 -0.351 0.000 1.165 11 Y CB 0.506 38.627 38.460 -0.565 0.000 1.147 11 Y HN 0.824 8.977 8.280 -0.212 0.000 0.628 12 K N 2.502 122.900 120.400 -0.004 0.000 2.276 12 K HA 0.309 4.832 4.320 0.053 -0.172 0.285 12 K C -0.158 176.495 176.600 0.088 0.000 1.062 12 K CA -1.019 55.285 56.287 0.030 0.000 0.918 12 K CB 0.376 32.866 32.500 -0.016 0.000 1.055 12 K HN -0.354 7.871 8.250 -0.042 0.000 0.477 13 T N 0.546 115.176 114.554 0.127 0.000 2.793 13 T HA 0.052 4.469 4.350 0.111 0.000 0.299 13 T C 1.442 176.199 174.700 0.096 0.000 1.038 13 T CA -1.289 60.882 62.100 0.118 0.000 0.948 13 T CB 1.000 69.940 68.868 0.120 0.000 1.231 13 T HN -0.320 8.007 8.240 0.145 0.000 0.538 14 A N -1.218 121.654 122.820 0.086 0.000 2.255 14 A HA -0.037 4.318 4.320 0.059 0.000 0.206 14 A C 0.028 177.660 177.584 0.079 0.000 1.193 14 A CA 1.369 53.447 52.037 0.070 0.000 0.794 14 A CB -0.991 18.044 19.000 0.057 0.000 0.794 14 A HN 0.467 8.668 8.150 0.085 0.000 0.481 15 D N -0.824 119.643 120.400 0.110 0.000 2.333 15 D HA -0.047 4.650 4.640 0.095 0.000 0.208 15 D C 1.011 177.370 176.300 0.097 0.000 0.984 15 D CA 0.530 54.602 54.000 0.120 0.000 0.873 15 D CB 0.197 41.117 40.800 0.199 0.000 0.935 15 D HN -0.453 7.871 8.370 0.127 0.123 0.521 16 G N -1.853 106.999 108.800 0.087 0.000 2.143 16 G HA2 -0.448 3.544 3.960 0.052 0.000 0.249 16 G HA3 -0.448 3.546 3.960 0.056 0.000 0.249 16 G C -0.988 173.960 174.900 0.080 0.000 0.981 16 G CA 0.344 45.484 45.100 0.067 0.000 0.665 16 G HN -0.368 7.919 8.290 0.088 0.055 0.528 17 K N 0.222 120.696 120.400 0.124 0.000 2.159 17 K HA 0.189 4.581 4.320 0.120 0.000 0.266 17 K C -0.556 176.108 176.600 0.106 0.000 0.975 17 K CA -2.282 54.099 56.287 0.156 0.000 0.865 17 K CB 1.110 33.795 32.500 0.309 0.000 1.087 17 K HN -0.407 7.875 8.250 0.143 0.054 0.446 18 T N 9.965 124.541 114.554 0.037 0.000 2.855 18 T HA -0.082 4.202 4.350 -0.110 0.000 0.290 18 T C -1.326 173.267 174.700 -0.178 0.000 0.941 18 T CA 0.280 62.307 62.100 -0.123 0.000 1.030 18 T CB -0.596 68.137 68.868 -0.224 0.000 0.935 18 T HN 0.332 8.604 8.240 0.054 0.000 0.564 19 Y N 9.075 129.224 120.300 -0.251 0.000 2.308 19 Y HA 0.310 4.982 4.550 -0.157 -0.217 0.329 19 Y C -2.569 173.204 175.900 -0.211 0.000 1.111 19 Y CA -3.971 53.982 58.100 -0.246 0.000 1.179 19 Y CB 1.595 39.829 38.460 -0.376 0.000 1.201 19 Y HN -0.419 7.867 8.280 0.010 0.000 0.483 20 Y N 6.368 126.785 120.300 0.195 0.000 2.360 20 Y HA 0.450 5.224 4.550 0.033 -0.204 0.337 20 Y C -1.366 174.568 175.900 0.058 0.000 1.039 20 Y CA -2.450 55.697 58.100 0.079 0.000 1.109 20 Y CB 2.139 40.667 38.460 0.113 0.000 1.201 20 Y HN 1.004 9.645 8.280 0.601 0.000 0.458 21 Y N 4.733 125.088 120.300 0.092 0.000 2.356 21 Y HA 0.277 4.915 4.550 0.146 0.000 0.334 21 Y C -1.926 174.114 175.900 0.233 0.000 0.958 21 Y CA -1.407 56.754 58.100 0.101 0.000 1.196 21 Y CB 1.740 40.198 38.460 -0.004 0.000 1.137 21 Y HN -0.061 8.413 8.280 0.323 0.000 0.485 22 N N 8.306 127.032 118.700 0.044 0.000 2.444 22 N HA 0.386 5.646 4.740 0.281 -0.351 0.271 22 N C -0.806 174.687 175.510 -0.028 0.000 1.069 22 N CA -1.089 52.054 53.050 0.154 0.000 0.965 22 N CB 2.180 40.883 38.487 0.361 0.000 1.092 22 N HN 0.361 8.531 8.380 -0.193 0.094 0.476 23 N N 7.712 126.423 118.700 0.018 0.000 2.994 23 N HA 0.057 4.850 4.740 0.087 0.000 0.306 23 N C -0.452 175.016 175.510 -0.070 0.000 1.348 23 N CA -1.777 51.290 53.050 0.027 0.000 1.109 23 N CB -0.929 37.593 38.487 0.058 0.000 1.415 23 N HN -0.016 8.356 8.380 -0.014 0.000 0.529 24 R N 0.218 120.667 120.500 -0.084 0.000 2.062 24 R HA -0.021 4.243 4.340 -0.127 0.000 0.213 24 R C 0.840 177.117 176.300 -0.038 0.000 1.214 24 R CA 2.618 58.670 56.100 -0.080 0.000 0.951 24 R CB 0.282 30.561 30.300 -0.035 0.000 0.804 24 R HN -0.722 7.505 8.270 -0.071 0.000 0.473 25 T N -0.816 113.726 114.554 -0.019 0.000 3.223 25 T HA 0.004 4.353 4.350 -0.003 0.000 0.259 25 T C -1.162 173.540 174.700 0.003 0.000 1.015 25 T CA -0.283 61.814 62.100 -0.005 0.000 0.908 25 T CB -0.084 68.785 68.868 0.001 0.000 1.054 25 T HN 0.069 8.299 8.240 -0.016 0.000 0.567 26 L N -2.172 119.047 121.223 -0.006 0.000 2.443 26 L HA -0.342 4.125 4.340 -0.011 -0.134 0.645 26 L C -1.455 175.332 176.870 -0.139 0.000 1.007 26 L CA 0.694 55.524 54.840 -0.018 0.000 1.350 26 L CB -1.273 40.840 42.059 0.090 0.000 2.011 26 L HN -0.167 8.038 8.230 -0.012 0.018 0.954 27 E N 4.944 124.957 120.200 -0.312 0.000 2.369 27 E HA 0.437 4.690 4.350 -0.161 0.000 0.270 27 E C -1.888 174.446 176.600 -0.443 0.000 0.909 27 E CA -1.755 54.500 56.400 -0.242 0.000 0.775 27 E CB 4.503 34.176 29.700 -0.045 0.000 1.270 27 E HN 0.776 8.776 8.360 -0.410 0.114 0.445 28 S N 1.922 117.508 115.700 -0.189 0.000 2.532 28 S HA 0.654 5.095 4.470 -0.048 0.000 0.301 28 S C -0.721 173.940 174.600 0.103 0.000 1.083 28 S CA -1.214 56.980 58.200 -0.010 0.000 1.025 28 S CB 2.884 66.137 63.200 0.089 0.000 1.056 28 S HN 0.153 8.403 8.310 -0.100 0.000 0.494 29 T N 0.534 115.234 114.554 0.244 0.000 2.991 29 T HA 0.415 4.850 4.350 0.141 0.000 0.303 29 T C -0.369 174.509 174.700 0.298 0.000 1.015 29 T CA -0.775 61.449 62.100 0.206 0.000 1.007 29 T CB 2.240 71.179 68.868 0.117 0.000 1.034 29 T HN 0.717 9.221 8.240 0.441 0.000 0.446 30 W N 4.073 125.456 121.300 0.138 0.000 2.408 30 W HA -0.227 4.462 4.660 0.049 0.000 0.311 30 W C 0.296 176.941 176.519 0.209 0.000 1.190 30 W CA 3.816 61.219 57.345 0.096 0.000 1.321 30 W CB 0.493 29.944 29.460 -0.016 0.000 1.143 30 W HN 0.681 9.062 8.180 0.335 0.000 0.501 31 E N -3.369 117.093 120.200 0.437 0.000 2.518 31 E HA 0.266 4.885 4.350 0.449 0.000 0.248 31 E C -0.657 176.107 176.600 0.272 0.000 1.028 31 E CA -1.803 54.819 56.400 0.369 0.000 0.922 31 E CB 1.911 31.736 29.700 0.208 0.000 1.299 31 E HN -0.434 8.144 8.360 0.364 0.000 0.457 32 K N 0.870 121.355 120.400 0.141 0.000 2.405 32 K HA -0.128 3.636 4.320 -0.928 0.000 0.276 32 K C -1.833 174.495 176.600 -0.453 0.000 1.099 32 K CA -0.572 55.520 56.287 -0.325 0.000 1.120 32 K CB -1.059 31.356 32.500 -0.141 0.000 0.877 32 K HN 0.167 8.547 8.250 0.216 0.000 0.472 33 P HA -0.108 3.982 4.420 -0.549 0.000 0.267 33 P C 0.903 177.901 177.300 -0.504 0.000 1.195 33 P CA -0.142 62.476 63.100 -0.803 0.000 0.773 33 P CB 0.582 31.212 31.700 -1.782 0.000 0.837 34 Q N 0.586 120.204 119.800 -0.304 0.000 2.291 34 Q HA -0.347 3.909 4.340 -0.140 0.000 0.206 34 Q C 0.753 176.684 176.000 -0.115 0.000 0.976 34 Q CA 3.110 58.819 55.803 -0.156 0.000 0.875 34 Q CB -0.522 28.171 28.738 -0.075 0.000 0.927 34 Q HN 0.508 8.612 8.270 -0.276 0.000 0.450 35 E N -3.431 116.693 120.200 -0.126 0.000 2.465 35 E HA 0.062 4.455 4.350 0.071 0.000 0.195 35 E C -0.654 175.990 176.600 0.072 0.000 1.028 35 E CA -1.473 54.979 56.400 0.086 0.000 0.899 35 E CB -0.605 29.328 29.700 0.388 0.000 1.032 35 E HN -0.011 8.155 8.360 -0.259 0.038 0.468 36 L N 1.552 122.582 121.223 -0.321 0.000 2.454 36 L HA -0.096 4.088 4.340 -0.261 0.000 0.284 36 L C -1.152 175.664 176.870 -0.091 0.000 1.139 36 L CA 0.107 54.738 54.840 -0.349 0.000 0.911 36 L CB -2.207 39.480 42.059 -0.621 0.000 1.262 36 L HN -0.339 7.418 8.230 -0.429 0.216 0.453 37 K N 0.000 120.428 120.400 0.046 0.000 2.780 37 K HA 0.000 4.327 4.320 0.012 0.000 0.191 37 K CA 0.000 56.312 56.287 0.042 0.000 0.838 37 K CB 0.000 32.526 32.500 0.042 0.000 1.064 37 K HN 0.000 8.342 8.250 0.153 0.000 0.543