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 3pcq_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKHFLTYLST APVLAAIWMT ITAGILIEFN RFYPDLLFHP L 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 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 K N 0.465 120.841 120.400 -0.040 0.000 2.057 2 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 2 K C 1.556 178.196 176.600 0.067 0.000 1.050 2 K CA 1.699 57.957 56.287 -0.047 0.000 0.935 2 K CB -0.333 32.057 32.500 -0.183 0.000 0.715 2 K HN 0.607 nan 8.250 nan 0.000 0.439 3 H N -1.080 118.052 119.070 0.105 0.000 2.299 3 H HA -0.090 4.466 4.556 -0.000 0.000 0.302 3 H C 1.959 177.387 175.328 0.166 0.000 1.078 3 H CA 1.169 57.283 56.048 0.111 0.000 1.323 3 H CB -0.174 29.645 29.762 0.096 0.000 1.381 3 H HN 0.081 nan 8.280 nan 0.000 0.498 4 F N 1.437 121.508 119.950 0.203 0.000 2.202 4 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 4 F C 1.851 177.773 175.800 0.203 0.000 1.082 4 F CA 1.105 59.222 58.000 0.194 0.000 1.313 4 F CB -0.245 38.831 39.000 0.126 0.000 1.024 4 F HN 0.026 nan 8.300 nan 0.000 0.495 5 L N -1.072 120.249 121.223 0.164 0.000 2.240 5 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 5 L C 2.202 179.065 176.870 -0.012 0.000 1.106 5 L CA 1.302 56.164 54.840 0.037 0.000 0.793 5 L CB -0.846 41.265 42.059 0.087 0.000 0.927 5 L HN 0.048 nan 8.230 nan 0.000 0.446 6 T N -1.314 113.275 114.554 0.059 0.000 2.904 6 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 6 T C 1.639 176.348 174.700 0.016 0.000 1.059 6 T CA 0.951 63.080 62.100 0.047 0.000 1.137 6 T CB -0.224 68.711 68.868 0.112 0.000 0.879 6 T HN 0.308 nan 8.240 nan 0.000 0.467 7 Y N 2.269 122.502 120.300 -0.112 0.000 2.145 7 Y HA 0.007 4.557 4.550 -0.000 0.000 0.286 7 Y C 1.750 177.524 175.900 -0.211 0.000 1.145 7 Y CA 1.007 59.008 58.100 -0.165 0.000 1.148 7 Y CB -0.695 37.632 38.460 -0.222 0.000 0.981 7 Y HN 0.123 nan 8.280 nan 0.000 0.507 8 L N -0.232 120.654 121.223 -0.562 0.000 2.549 8 L HA -0.124 4.216 4.340 -0.000 0.000 0.229 8 L C 1.903 178.570 176.870 -0.339 0.000 1.158 8 L CA 1.113 55.614 54.840 -0.566 0.000 0.842 8 L CB -0.504 41.315 42.059 -0.400 0.000 0.952 8 L HN 0.150 nan 8.230 nan 0.000 0.452 9 S N -1.410 114.144 115.700 -0.243 0.000 2.548 9 S HA -0.004 4.466 4.470 -0.000 0.000 0.215 9 S C 1.029 175.541 174.600 -0.148 0.000 0.976 9 S CA 0.149 58.255 58.200 -0.157 0.000 0.908 9 S CB -0.155 62.988 63.200 -0.095 0.000 0.781 9 S HN 0.573 nan 8.310 nan 0.000 0.519 10 T N 0.707 115.148 114.554 -0.188 0.000 2.916 10 T HA 0.519 4.869 4.350 -0.000 0.000 0.303 10 T C 1.517 176.142 174.700 -0.126 0.000 1.025 10 T CA 0.035 62.055 62.100 -0.134 0.000 1.142 10 T CB 1.149 69.945 68.868 -0.120 0.000 0.947 10 T HN 0.099 nan 8.240 nan 0.000 0.544 11 A N 5.290 128.063 122.820 -0.079 0.000 1.923 11 A HA -0.138 4.182 4.320 -0.000 0.000 0.222 11 A C 0.538 178.089 177.584 -0.056 0.000 1.258 11 A CA 1.956 53.956 52.037 -0.061 0.000 0.670 11 A CB -2.051 16.926 19.000 -0.038 0.000 0.834 11 A HN 0.872 nan 8.150 nan 0.000 0.470 12 P HA -0.069 nan 4.420 nan 0.000 0.217 12 P C 1.580 178.841 177.300 -0.064 0.000 1.150 12 P CA 1.637 64.712 63.100 -0.042 0.000 0.832 12 P CB -0.269 31.415 31.700 -0.027 0.000 0.787 13 V N 0.566 120.399 119.914 -0.135 0.000 2.358 13 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 13 V C 2.858 178.891 176.094 -0.102 0.000 1.047 13 V CA 1.423 63.620 62.300 -0.172 0.000 1.035 13 V CB -1.215 30.386 31.823 -0.370 0.000 0.658 13 V HN -0.003 nan 8.190 nan 0.000 0.452 14 L N 0.156 121.320 121.223 -0.098 0.000 2.141 14 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 14 L C 2.700 179.594 176.870 0.040 0.000 1.094 14 L CA 1.403 56.214 54.840 -0.049 0.000 0.763 14 L CB -0.747 41.255 42.059 -0.095 0.000 0.908 14 L HN 0.370 nan 8.230 nan 0.000 0.437 15 A N 0.057 122.893 122.820 0.027 0.000 1.898 15 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 15 A C 2.551 180.185 177.584 0.084 0.000 1.181 15 A CA 1.485 53.569 52.037 0.078 0.000 0.620 15 A CB -0.552 18.471 19.000 0.038 0.000 0.819 15 A HN 0.370 nan 8.150 nan 0.000 0.442 16 A N 0.233 123.076 122.820 0.039 0.000 1.845 16 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 16 A C 2.132 179.747 177.584 0.052 0.000 1.195 16 A CA 1.581 53.637 52.037 0.031 0.000 0.616 16 A CB -0.704 18.300 19.000 0.008 0.000 0.832 16 A HN 0.473 nan 8.150 nan 0.000 0.443 17 I N -1.988 118.621 120.570 0.065 0.000 2.127 17 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 17 I C 2.586 178.812 176.117 0.182 0.000 1.075 17 I CA 1.728 63.087 61.300 0.098 0.000 1.334 17 I CB -0.362 37.692 38.000 0.090 0.000 1.040 17 I HN 0.694 nan 8.210 nan 0.000 0.405 18 W N 0.787 122.069 121.300 -0.030 0.000 2.358 18 W HA -0.265 4.395 4.660 -0.000 0.000 0.303 18 W C 2.481 178.989 176.519 -0.018 0.000 1.208 18 W CA 0.891 58.222 57.345 -0.023 0.000 1.274 18 W CB -0.002 29.442 29.460 -0.026 0.000 1.138 18 W HN 0.131 nan 8.180 nan 0.000 0.515 19 M N 0.486 120.110 119.600 0.039 0.000 2.175 19 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 19 M C 2.017 178.254 176.300 -0.105 0.000 1.063 19 M CA 1.933 57.188 55.300 -0.075 0.000 1.119 19 M CB -1.154 31.445 32.600 -0.002 0.000 1.377 19 M HN -0.272 nan 8.290 nan 0.000 0.415 20 T N 0.254 114.775 114.554 -0.054 0.000 2.788 20 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 20 T C 1.846 176.490 174.700 -0.093 0.000 1.044 20 T CA 1.379 63.448 62.100 -0.052 0.000 1.139 20 T CB -0.308 68.552 68.868 -0.014 0.000 0.867 20 T HN 0.336 nan 8.240 nan 0.000 0.454 21 I N 1.021 121.510 120.570 -0.135 0.000 2.252 21 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 21 I C 2.697 178.644 176.117 -0.284 0.000 1.102 21 I CA 1.075 62.260 61.300 -0.192 0.000 1.385 21 I CB -0.630 37.234 38.000 -0.228 0.000 1.064 21 I HN 0.225 nan 8.210 nan 0.000 0.414 22 T N 0.893 115.199 114.554 -0.413 0.000 2.746 22 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 22 T C 2.070 176.645 174.700 -0.210 0.000 1.039 22 T CA 1.456 63.328 62.100 -0.380 0.000 1.142 22 T CB -0.319 68.289 68.868 -0.433 0.000 0.866 22 T HN 0.464 nan 8.240 nan 0.000 0.444 23 A N 1.533 124.256 122.820 -0.161 0.000 1.877 23 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 23 A C 2.673 180.207 177.584 -0.084 0.000 1.186 23 A CA 1.891 53.867 52.037 -0.103 0.000 0.620 23 A CB -1.469 17.485 19.000 -0.078 0.000 0.822 23 A HN 0.503 nan 8.150 nan 0.000 0.443 24 G N 0.055 108.805 108.800 -0.085 0.000 2.469 24 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 24 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 24 G C 1.532 176.401 174.900 -0.051 0.000 1.150 24 G CA 1.212 46.274 45.100 -0.064 0.000 0.763 24 G HN 0.491 nan 8.290 nan 0.000 0.561 25 I N -0.094 120.438 120.570 -0.062 0.000 2.179 25 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 25 I C 2.601 178.733 176.117 0.025 0.000 1.088 25 I CA 0.610 61.899 61.300 -0.020 0.000 1.357 25 I CB -0.231 37.729 38.000 -0.067 0.000 1.051 25 I HN 0.090 nan 8.210 nan 0.000 0.409 26 L N 0.283 121.489 121.223 -0.027 0.000 2.083 26 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 26 L C 2.310 179.201 176.870 0.034 0.000 1.083 26 L CA 1.797 56.632 54.840 -0.008 0.000 0.752 26 L CB -0.586 41.439 42.059 -0.057 0.000 0.899 26 L HN 0.169 nan 8.230 nan 0.000 0.433 27 I N -1.080 119.483 120.570 -0.012 0.000 2.163 27 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 27 I C 2.455 178.530 176.117 -0.071 0.000 1.081 27 I CA 0.926 62.204 61.300 -0.037 0.000 1.353 27 I CB -0.349 37.616 38.000 -0.058 0.000 1.054 27 I HN 0.251 nan 8.210 nan 0.000 0.407 28 E N 0.643 120.787 120.200 -0.093 0.000 2.058 28 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 28 E C 2.071 178.558 176.600 -0.188 0.000 0.997 28 E CA 1.471 57.736 56.400 -0.227 0.000 0.801 28 E CB -0.586 29.025 29.700 -0.147 0.000 0.746 28 E HN 0.440 nan 8.360 nan 0.000 0.450 29 F N 2.200 122.109 119.950 -0.070 0.000 2.161 29 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 29 F C 1.924 177.780 175.800 0.094 0.000 1.089 29 F CA 1.328 59.373 58.000 0.075 0.000 1.282 29 F CB 0.007 39.037 39.000 0.050 0.000 1.010 29 F HN -0.011 nan 8.300 nan 0.000 0.485 30 N N 0.032 118.866 118.700 0.224 0.000 2.457 30 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 30 N C 1.968 177.458 175.510 -0.033 0.000 1.050 30 N CA 0.399 53.530 53.050 0.136 0.000 0.906 30 N CB -0.183 38.367 38.487 0.105 0.000 0.968 30 N HN 0.395 nan 8.380 nan 0.000 0.445 31 R N 0.044 120.435 120.500 -0.183 0.000 2.075 31 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 31 R C 1.539 177.708 176.300 -0.217 0.000 1.114 31 R CA 0.951 56.882 56.100 -0.281 0.000 0.972 31 R CB -0.093 29.895 30.300 -0.519 0.000 0.869 31 R HN 0.134 nan 8.270 nan 0.000 0.437 32 F N -1.387 118.412 119.950 -0.250 0.000 2.569 32 F HA 0.059 4.586 4.527 -0.000 0.000 0.295 32 F C 0.198 175.478 175.800 -0.867 0.000 1.115 32 F CA -0.130 57.542 58.000 -0.547 0.000 1.450 32 F CB 0.512 39.135 39.000 -0.628 0.000 1.107 32 F HN -0.015 nan 8.300 nan 0.000 0.563 33 Y N 0.019 120.240 120.300 -0.132 0.000 2.470 33 Y HA 0.343 4.893 4.550 -0.000 0.000 0.352 33 Y C -2.611 173.256 175.900 -0.056 0.000 0.967 33 Y CA -2.922 55.082 58.100 -0.160 0.000 1.121 33 Y CB -0.511 37.725 38.460 -0.374 0.000 1.149 33 Y HN -0.182 nan 8.280 nan 0.000 0.641 34 P HA 0.036 nan 4.420 nan 0.000 0.271 34 P C -0.024 177.288 177.300 0.020 0.000 1.244 34 P CA 0.283 63.401 63.100 0.029 0.000 0.793 34 P CB 0.575 32.269 31.700 -0.010 0.000 0.984 35 D N -1.360 119.041 120.400 0.002 0.000 2.737 35 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 35 D C -0.477 175.769 176.300 -0.089 0.000 1.155 35 D CA 0.799 54.778 54.000 -0.036 0.000 0.667 35 D CB -1.769 39.004 40.800 -0.045 0.000 1.060 35 D HN 0.318 nan 8.370 nan 0.000 0.427 36 L N 0.815 122.004 121.223 -0.056 0.000 2.385 36 L HA 0.106 4.446 4.340 -0.000 0.000 0.285 36 L C 1.682 178.461 176.870 -0.152 0.000 1.125 36 L CA -0.414 54.348 54.840 -0.130 0.000 0.890 36 L CB 0.670 42.723 42.059 -0.010 0.000 1.251 36 L HN 0.044 nan 8.230 nan 0.000 0.445 37 L N 5.232 126.281 121.223 -0.290 0.000 2.307 37 L HA 0.231 4.571 4.340 -0.000 0.000 0.211 37 L C 0.019 176.881 176.870 -0.013 0.000 1.099 37 L CA 1.088 55.849 54.840 -0.133 0.000 0.816 37 L CB 0.128 42.144 42.059 -0.072 0.000 0.952 37 L HN 0.429 nan 8.230 nan 0.000 0.455 38 F N -3.387 116.587 119.950 0.040 0.000 2.711 38 F HA 0.381 4.908 4.527 -0.000 0.000 0.313 38 F C -0.388 175.450 175.800 0.063 0.000 1.141 38 F CA -1.458 56.575 58.000 0.055 0.000 0.941 38 F CB 0.229 39.258 39.000 0.048 0.000 1.349 38 F HN -0.203 nan 8.300 nan 0.000 0.464 39 H N 2.805 122.079 119.070 0.339 0.000 2.723 39 H HA 0.313 4.869 4.556 -0.000 0.000 0.294 39 H C -1.941 173.609 175.328 0.371 0.000 1.079 39 H CA -1.685 54.499 56.048 0.226 0.000 1.411 39 H CB 1.579 31.419 29.762 0.130 0.000 1.439 39 H HN 0.406 nan 8.280 nan 0.000 0.474 40 P HA -0.260 nan 4.420 nan 0.000 0.222 40 P C 0.376 177.791 177.300 0.191 0.000 1.157 40 P CA 1.210 64.399 63.100 0.149 0.000 0.905 40 P CB 0.161 31.808 31.700 -0.088 0.000 0.792 41 L N 0.000 121.360 121.223 0.228 0.000 0.000 41 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 41 L CA 0.000 54.964 54.840 0.207 0.000 0.000 41 L CB 0.000 42.145 42.059 0.143 0.000 0.000 41 L HN 0.000 nan 8.230 nan 0.000 0.000