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 1l0l_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT AQLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE KFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 0.842 122.081 121.223 0.027 0.000 2.650 2 L HA 0.044 4.384 4.340 0.000 0.000 0.235 2 L C 1.871 178.771 176.870 0.050 0.000 1.149 2 L CA 1.357 56.247 54.840 0.083 0.000 0.887 2 L CB -0.227 41.885 42.059 0.087 0.000 1.021 2 L HN 0.505 nan 8.230 nan 0.000 0.441 3 T N -3.291 111.257 114.554 -0.010 0.000 3.163 3 T HA -0.168 4.182 4.350 0.000 0.000 0.260 3 T C 1.898 176.542 174.700 -0.094 0.000 1.156 3 T CA 0.399 62.483 62.100 -0.027 0.000 1.072 3 T CB -0.228 68.630 68.868 -0.017 0.000 0.937 3 T HN 0.384 nan 8.240 nan 0.000 0.528 4 R N 0.184 120.557 120.500 -0.212 0.000 2.092 4 R HA 0.019 4.359 4.340 0.000 0.000 0.231 4 R C 0.823 176.752 176.300 -0.619 0.000 1.119 4 R CA 1.181 57.032 56.100 -0.416 0.000 0.970 4 R CB -0.403 29.514 30.300 -0.638 0.000 0.864 4 R HN 0.536 nan 8.270 nan 0.000 0.440 5 F N 0.973 120.696 119.950 -0.377 0.000 2.663 5 F HA 0.271 4.798 4.527 0.000 0.000 0.299 5 F C -0.117 175.437 175.800 -0.409 0.000 1.143 5 F CA -0.216 57.284 58.000 -0.832 0.000 1.387 5 F CB 0.486 39.106 39.000 -0.635 0.000 1.019 5 F HN -0.114 nan 8.300 nan 0.000 0.523 6 L N 1.093 122.310 121.223 -0.010 0.000 2.301 6 L HA 0.755 5.095 4.340 0.000 0.000 0.278 6 L C 0.325 177.305 176.870 0.183 0.000 1.022 6 L CA -0.400 54.502 54.840 0.104 0.000 0.854 6 L CB 0.806 42.899 42.059 0.057 0.000 1.226 6 L HN 0.219 nan 8.230 nan 0.000 0.429 7 G N 2.722 111.683 108.800 0.268 0.000 2.451 7 G HA2 0.330 4.290 3.960 0.000 0.000 0.292 7 G HA3 0.330 4.290 3.960 0.000 0.000 0.292 7 G C -2.781 172.211 174.900 0.152 0.000 1.427 7 G CA -0.514 44.704 45.100 0.197 0.000 0.792 7 G HN 0.203 nan 8.290 nan 0.000 0.498 8 P HA -0.131 nan 4.420 nan 0.000 0.214 8 P C 1.813 179.115 177.300 0.004 0.000 1.163 8 P CA 1.057 64.177 63.100 0.034 0.000 0.889 8 P CB 0.125 31.829 31.700 0.007 0.000 0.790 9 R N -1.054 119.399 120.500 -0.079 0.000 2.091 9 R HA -0.181 4.159 4.340 0.000 0.000 0.238 9 R C 2.425 178.631 176.300 -0.156 0.000 1.136 9 R CA 1.605 57.599 56.100 -0.177 0.000 0.959 9 R CB -0.826 29.276 30.300 -0.330 0.000 0.856 9 R HN 0.238 nan 8.270 nan 0.000 0.437 10 Y N -0.363 119.984 120.300 0.078 0.000 2.274 10 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 10 Y C 2.628 178.578 175.900 0.083 0.000 1.145 10 Y CA 1.357 59.518 58.100 0.102 0.000 1.203 10 Y CB -0.118 38.424 38.460 0.136 0.000 0.984 10 Y HN 0.105 nan 8.280 nan 0.000 0.533 11 R N 0.541 121.155 120.500 0.190 0.000 2.119 11 R HA -0.140 4.200 4.340 0.000 0.000 0.222 11 R C 1.693 178.046 176.300 0.089 0.000 1.088 11 R CA 1.286 57.461 56.100 0.125 0.000 0.984 11 R CB -0.010 30.346 30.300 0.093 0.000 0.884 11 R HN 0.387 nan 8.270 nan 0.000 0.447 12 Q N 0.037 119.876 119.800 0.065 0.000 2.212 12 Q HA -0.000 4.340 4.340 0.000 0.000 0.199 12 Q C 2.090 178.128 176.000 0.064 0.000 0.950 12 Q CA 0.784 56.610 55.803 0.039 0.000 0.863 12 Q CB 0.162 28.903 28.738 0.006 0.000 0.944 12 Q HN 0.314 nan 8.270 nan 0.000 0.465 13 L N 0.196 121.484 121.223 0.108 0.000 2.027 13 L HA -0.168 4.172 4.340 0.000 0.000 0.206 13 L C 2.389 179.413 176.870 0.257 0.000 1.074 13 L CA 1.132 56.090 54.840 0.196 0.000 0.745 13 L CB -0.576 41.619 42.059 0.227 0.000 0.898 13 L HN 0.277 nan 8.230 nan 0.000 0.433 14 A N -0.027 122.910 122.820 0.195 0.000 1.883 14 A HA -0.272 4.048 4.320 0.000 0.000 0.217 14 A C 2.308 179.977 177.584 0.142 0.000 1.186 14 A CA 1.818 53.953 52.037 0.164 0.000 0.624 14 A CB -0.540 18.531 19.000 0.117 0.000 0.822 14 A HN 0.330 nan 8.150 nan 0.000 0.444 15 R N -0.270 120.285 120.500 0.093 0.000 2.080 15 R HA -0.146 4.194 4.340 0.000 0.000 0.236 15 R C 1.954 178.260 176.300 0.011 0.000 1.137 15 R CA 1.909 58.036 56.100 0.046 0.000 0.943 15 R CB -0.493 29.820 30.300 0.021 0.000 0.846 15 R HN 0.756 nan 8.270 nan 0.000 0.431 16 N N -1.072 117.610 118.700 -0.029 0.000 2.430 16 N HA -0.186 4.554 4.740 0.000 0.000 0.186 16 N C 0.726 176.031 175.510 -0.342 0.000 1.032 16 N CA 0.922 53.849 53.050 -0.206 0.000 0.893 16 N CB -0.021 38.288 38.487 -0.297 0.000 0.957 16 N HN 0.343 nan 8.380 nan 0.000 0.442 17 W N -0.290 120.985 121.300 -0.041 0.000 3.220 17 W HA 0.266 4.926 4.660 0.000 0.000 0.328 17 W C 1.626 178.109 176.519 -0.059 0.000 1.205 17 W CA -0.502 56.804 57.345 -0.066 0.000 1.773 17 W CB 0.066 29.485 29.460 -0.068 0.000 1.086 17 W HN -0.192 nan 8.180 nan 0.000 0.622 18 V N 2.243 122.229 119.914 0.121 0.000 2.255 18 V HA -0.256 3.864 4.120 0.000 0.000 0.247 18 V C -0.304 175.823 176.094 0.055 0.000 1.051 18 V CA 2.153 64.501 62.300 0.079 0.000 1.018 18 V CB -1.645 30.208 31.823 0.051 0.000 0.641 18 V HN -0.061 nan 8.190 nan 0.000 0.445 19 P HA -0.141 nan 4.420 nan 0.000 0.215 19 P C 1.878 179.189 177.300 0.018 0.000 1.157 19 P CA 1.840 64.942 63.100 0.003 0.000 0.874 19 P CB -0.196 31.479 31.700 -0.041 0.000 0.790 20 T N -0.633 113.919 114.554 -0.003 0.000 2.652 20 T HA -0.164 4.186 4.350 0.000 0.000 0.267 20 T C 1.858 176.566 174.700 0.012 0.000 1.039 20 T CA 1.873 63.956 62.100 -0.027 0.000 1.153 20 T CB -0.987 67.897 68.868 0.027 0.000 0.863 20 T HN 0.027 nan 8.240 nan 0.000 0.428 21 A N 1.152 124.016 122.820 0.074 0.000 1.940 21 A HA -0.185 4.135 4.320 0.000 0.000 0.219 21 A C 2.250 179.926 177.584 0.153 0.000 1.176 21 A CA 2.052 54.152 52.037 0.104 0.000 0.631 21 A CB -0.729 18.325 19.000 0.090 0.000 0.814 21 A HN 0.642 nan 8.150 nan 0.000 0.446 22 Q N -0.602 119.268 119.800 0.117 0.000 1.993 22 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 22 Q C 1.937 178.028 176.000 0.151 0.000 0.984 22 Q CA 1.775 57.643 55.803 0.109 0.000 0.837 22 Q CB -0.296 28.485 28.738 0.072 0.000 0.902 22 Q HN 0.489 nan 8.270 nan 0.000 0.423 23 L N -0.026 121.297 121.223 0.168 0.000 2.261 23 L HA -0.147 4.193 4.340 0.000 0.000 0.216 23 L C 2.083 179.188 176.870 0.392 0.000 1.114 23 L CA 1.410 56.386 54.840 0.227 0.000 0.777 23 L CB -0.432 41.751 42.059 0.206 0.000 0.910 23 L HN 0.408 nan 8.230 nan 0.000 0.440 24 W N -0.952 120.375 121.300 0.045 0.000 2.436 24 W HA -0.076 4.584 4.660 0.000 0.000 0.284 24 W C 2.103 178.643 176.519 0.034 0.000 1.225 24 W CA 0.542 57.911 57.345 0.040 0.000 1.271 24 W CB -0.026 29.462 29.460 0.046 0.000 1.114 24 W HN 0.285 nan 8.180 nan 0.000 0.559 25 G N 0.093 109.037 108.800 0.239 0.000 2.403 25 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 25 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 25 G C 1.585 176.537 174.900 0.086 0.000 1.154 25 G CA 1.013 46.191 45.100 0.129 0.000 0.784 25 G HN 0.243 nan 8.290 nan 0.000 0.538 26 A N 0.566 123.443 122.820 0.095 0.000 1.859 26 A HA -0.044 4.276 4.320 0.000 0.000 0.217 26 A C 2.611 180.212 177.584 0.028 0.000 1.198 26 A CA 2.163 54.238 52.037 0.064 0.000 0.629 26 A CB -0.952 18.093 19.000 0.074 0.000 0.830 26 A HN 0.292 nan 8.150 nan 0.000 0.446 27 V N -0.019 119.895 119.914 -0.000 0.000 2.282 27 V HA -0.248 3.872 4.120 0.000 0.000 0.249 27 V C 2.790 178.828 176.094 -0.093 0.000 1.057 27 V CA 2.205 64.447 62.300 -0.097 0.000 1.032 27 V CB -1.586 30.083 31.823 -0.256 0.000 0.645 27 V HN 0.657 nan 8.190 nan 0.000 0.447 28 G N -0.885 107.873 108.800 -0.069 0.000 2.408 28 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 28 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 28 G C 1.739 176.663 174.900 0.041 0.000 1.150 28 G CA 1.025 46.107 45.100 -0.031 0.000 0.776 28 G HN 0.618 nan 8.290 nan 0.000 0.542 29 A N 0.416 123.273 122.820 0.061 0.000 1.832 29 A HA 0.062 4.382 4.320 0.000 0.000 0.214 29 A C 2.588 180.251 177.584 0.132 0.000 1.200 29 A CA 1.922 54.023 52.037 0.107 0.000 0.610 29 A CB -0.907 18.146 19.000 0.087 0.000 0.842 29 A HN 0.274 nan 8.150 nan 0.000 0.444 30 V N 0.227 120.194 119.914 0.089 0.000 2.380 30 V HA -0.246 3.874 4.120 0.000 0.000 0.251 30 V C 2.733 178.918 176.094 0.151 0.000 1.063 30 V CA 2.117 64.475 62.300 0.098 0.000 1.055 30 V CB -1.544 30.291 31.823 0.021 0.000 0.657 30 V HN 0.649 nan 8.190 nan 0.000 0.455 31 G N -0.730 108.131 108.800 0.101 0.000 2.403 31 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 31 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 31 G C 1.534 176.641 174.900 0.345 0.000 1.154 31 G CA 0.874 46.085 45.100 0.185 0.000 0.784 31 G HN 0.435 nan 8.290 nan 0.000 0.538 32 L N 0.608 121.955 121.223 0.208 0.000 2.044 32 L HA 0.094 4.434 4.340 0.000 0.000 0.205 32 L C 2.936 179.908 176.870 0.169 0.000 1.075 32 L CA 1.168 56.094 54.840 0.143 0.000 0.747 32 L CB -0.504 41.615 42.059 0.100 0.000 0.903 32 L HN 0.063 nan 8.230 nan 0.000 0.435 33 V N -0.880 119.210 119.914 0.293 0.000 2.282 33 V HA -0.338 3.782 4.120 0.000 0.000 0.249 33 V C 2.154 178.431 176.094 0.306 0.000 1.057 33 V CA 2.368 64.895 62.300 0.378 0.000 1.032 33 V CB -0.861 31.188 31.823 0.376 0.000 0.645 33 V HN 0.841 nan 8.190 nan 0.000 0.447 34 W N 0.575 121.928 121.300 0.088 0.000 2.519 34 W HA 0.073 4.733 4.660 0.000 0.000 0.266 34 W C 2.017 178.552 176.519 0.027 0.000 1.253 34 W CA 0.975 58.357 57.345 0.061 0.000 1.274 34 W CB -0.076 29.413 29.460 0.049 0.000 1.114 34 W HN 0.150 nan 8.180 nan 0.000 0.596 35 A N -0.015 122.614 122.820 -0.319 0.000 2.132 35 A HA 0.012 4.332 4.320 0.000 0.000 0.213 35 A C 1.796 179.137 177.584 -0.405 0.000 1.154 35 A CA 1.528 53.153 52.037 -0.686 0.000 0.753 35 A CB -0.970 17.828 19.000 -0.337 0.000 0.826 35 A HN 0.354 nan 8.150 nan 0.000 0.469 36 T N -4.631 109.768 114.554 -0.258 0.000 3.054 36 T HA 0.186 4.536 4.350 0.000 0.000 0.255 36 T C -0.036 174.562 174.700 -0.170 0.000 1.035 36 T CA 0.434 62.389 62.100 -0.241 0.000 0.941 36 T CB 0.021 68.688 68.868 -0.334 0.000 1.026 36 T HN 0.278 nan 8.240 nan 0.000 0.533 37 D N 0.768 121.096 120.400 -0.120 0.000 2.705 37 D HA -0.123 4.517 4.640 0.000 0.000 0.240 37 D C -0.928 175.446 176.300 0.122 0.000 1.137 37 D CA 0.343 54.334 54.000 -0.015 0.000 0.677 37 D CB -1.258 39.509 40.800 -0.056 0.000 1.049 37 D HN 0.500 nan 8.370 nan 0.000 0.427 38 W N 2.230 123.532 121.300 0.003 0.000 2.858 38 W HA -0.012 4.648 4.660 0.000 0.000 0.382 38 W C 1.564 178.105 176.519 0.037 0.000 1.324 38 W CA -0.027 57.331 57.345 0.021 0.000 1.444 38 W CB -0.438 29.043 29.460 0.034 0.000 1.577 38 W HN 0.291 nan 8.180 nan 0.000 0.532 39 R N 2.719 123.445 120.500 0.376 0.000 2.136 39 R HA -0.295 4.045 4.340 0.000 0.000 0.242 39 R C 2.081 178.477 176.300 0.161 0.000 1.131 39 R CA 1.899 58.129 56.100 0.216 0.000 0.937 39 R CB -1.120 29.297 30.300 0.195 0.000 0.863 39 R HN 0.450 nan 8.270 nan 0.000 0.435 40 L N 1.271 122.563 121.223 0.114 0.000 1.951 40 L HA -0.210 4.130 4.340 0.000 0.000 0.222 40 L C 2.231 179.055 176.870 -0.077 0.000 1.078 40 L CA 1.846 56.648 54.840 -0.063 0.000 0.778 40 L CB -0.533 41.330 42.059 -0.328 0.000 0.893 40 L HN 0.239 nan 8.230 nan 0.000 0.436 41 I N -1.120 119.301 120.570 -0.248 0.000 2.179 41 I HA -0.333 3.837 4.170 0.000 0.000 0.242 41 I C 2.555 178.720 176.117 0.080 0.000 1.088 41 I CA 1.592 62.810 61.300 -0.137 0.000 1.357 41 I CB -0.521 37.362 38.000 -0.194 0.000 1.051 41 I HN 0.346 nan 8.210 nan 0.000 0.409 42 L N 0.426 121.729 121.223 0.134 0.000 2.046 42 L HA -0.231 4.109 4.340 0.000 0.000 0.208 42 L C 2.012 178.972 176.870 0.150 0.000 1.077 42 L CA 1.225 56.157 54.840 0.154 0.000 0.747 42 L CB -0.769 41.382 42.059 0.152 0.000 0.896 42 L HN 0.217 nan 8.230 nan 0.000 0.432 43 D N -0.868 119.616 120.400 0.139 0.000 2.369 43 D HA -0.262 4.378 4.640 0.000 0.000 0.213 43 D C 1.671 177.996 176.300 0.041 0.000 0.982 43 D CA 0.978 55.024 54.000 0.077 0.000 0.931 43 D CB -0.092 40.754 40.800 0.076 0.000 0.889 43 D HN 0.446 nan 8.370 nan 0.000 0.487 44 W N 0.453 121.742 121.300 -0.018 0.000 3.114 44 W HA 0.105 4.765 4.660 0.000 0.000 0.279 44 W C -0.228 176.288 176.519 -0.003 0.000 1.277 44 W CA 0.012 57.346 57.345 -0.018 0.000 1.630 44 W CB 0.648 30.092 29.460 -0.028 0.000 1.087 44 W HN -0.327 nan 8.180 nan 0.000 0.637 45 V N 2.731 122.749 119.914 0.173 0.000 2.488 45 V HA 0.025 4.145 4.120 0.000 0.000 0.277 45 V C -1.019 175.117 176.094 0.069 0.000 1.046 45 V CA -1.037 61.340 62.300 0.129 0.000 0.986 45 V CB 0.602 32.504 31.823 0.133 0.000 0.989 45 V HN -0.211 nan 8.190 nan 0.000 0.475 46 P HA -0.184 nan 4.420 nan 0.000 0.214 46 P C 0.322 177.665 177.300 0.073 0.000 1.172 46 P CA 1.494 64.621 63.100 0.044 0.000 0.925 46 P CB 0.030 31.769 31.700 0.065 0.000 0.793 47 Y N -1.127 119.168 120.300 -0.009 0.000 2.340 47 Y HA 0.367 4.917 4.550 0.000 0.000 0.327 47 Y C 1.261 177.168 175.900 0.012 0.000 1.321 47 Y CA -0.517 57.580 58.100 -0.006 0.000 1.433 47 Y CB 0.359 38.822 38.460 0.005 0.000 1.373 47 Y HN -0.111 nan 8.280 nan 0.000 0.538 48 I N 1.135 121.447 120.570 -0.430 0.000 5.592 48 I HA -0.330 3.840 4.170 0.000 0.000 0.126 48 I C -0.625 175.395 176.117 -0.162 0.000 1.815 48 I CA 0.245 61.424 61.300 -0.201 0.000 2.037 48 I CB -1.502 36.525 38.000 0.045 0.000 3.364 48 I HN 0.538 nan 8.210 nan 0.000 0.169 49 N N 1.804 120.357 118.700 -0.246 0.000 2.758 49 N HA 0.307 5.047 4.740 0.000 0.000 0.293 49 N C 1.133 176.543 175.510 -0.167 0.000 1.273 49 N CA 0.690 53.633 53.050 -0.179 0.000 1.022 49 N CB 0.718 39.083 38.487 -0.204 0.000 1.334 49 N HN 0.490 nan 8.380 nan 0.000 0.519 50 G N 0.080 108.796 108.800 -0.140 0.000 3.414 50 G HA2 0.005 3.965 3.960 0.000 0.000 0.258 50 G HA3 0.005 3.965 3.960 0.000 0.000 0.258 50 G C 0.438 175.328 174.900 -0.017 0.000 1.348 50 G CA -0.156 44.895 45.100 -0.081 0.000 1.319 50 G HN 0.164 nan 8.290 nan 0.000 0.555 51 K N -0.145 120.252 120.400 -0.004 0.000 3.209 51 K HA 0.248 4.568 4.320 0.000 0.000 0.202 51 K C 0.438 177.089 176.600 0.085 0.000 1.109 51 K CA -0.928 55.382 56.287 0.038 0.000 0.968 51 K CB 0.441 32.953 32.500 0.021 0.000 0.732 51 K HN 0.047 nan 8.250 nan 0.000 0.450 52 F N 2.280 122.202 119.950 -0.046 0.000 2.721 52 F HA -0.540 3.987 4.527 0.000 0.000 0.251 52 F C 0.816 176.589 175.800 -0.046 0.000 1.325 52 F CA 1.938 59.911 58.000 -0.044 0.000 1.733 52 F CB -0.343 38.636 39.000 -0.035 0.000 0.639 52 F HN 0.115 nan 8.300 nan 0.000 0.442 53 K N 0.000 120.595 120.400 0.325 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.395 56.287 0.180 0.000 0.000 53 K CB 0.000 32.592 32.500 0.154 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000