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 1gp2_1_G DATA FIRST_RESID 8 DATA SEQUENCE SIAQARKLVE QLKMEANIDR IKVSKAAADL MAYCEAHAKE DPLLTPVPAS DATA SEQUENCE ENPF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.600 174.600 -0.001 0.000 1.055 8 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 8 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 9 I N 3.934 124.503 120.570 -0.001 0.000 2.145 9 I HA -0.227 3.943 4.170 0.000 0.000 0.244 9 I C 2.718 178.835 176.117 -0.001 0.000 1.075 9 I CA 2.025 63.324 61.300 -0.001 0.000 1.332 9 I CB -0.678 37.322 38.000 -0.001 0.000 1.033 9 I HN 0.549 nan 8.210 nan 0.000 0.410 10 A N -0.824 121.996 122.820 -0.001 0.000 1.986 10 A HA -0.316 4.004 4.320 0.000 0.000 0.220 10 A C 2.346 179.930 177.584 -0.001 0.000 1.171 10 A CA 2.153 54.190 52.037 -0.001 0.000 0.640 10 A CB -0.724 18.275 19.000 -0.001 0.000 0.811 10 A HN 0.610 nan 8.150 nan 0.000 0.451 11 Q N -0.841 118.958 119.800 -0.001 0.000 2.062 11 Q HA -0.014 4.326 4.340 0.000 0.000 0.196 11 Q C 2.289 178.288 176.000 -0.001 0.000 0.967 11 Q CA 1.207 57.010 55.803 -0.001 0.000 0.832 11 Q CB -0.318 28.419 28.738 -0.001 0.000 0.899 11 Q HN 0.572 nan 8.270 nan 0.000 0.442 12 A N 1.539 124.359 122.820 -0.001 0.000 1.873 12 A HA -0.244 4.076 4.320 0.000 0.000 0.218 12 A C 2.108 179.691 177.584 -0.001 0.000 1.193 12 A CA 1.748 53.784 52.037 -0.001 0.000 0.629 12 A CB -0.694 18.305 19.000 -0.001 0.000 0.826 12 A HN 0.389 nan 8.150 nan 0.000 0.447 13 R N -0.512 119.987 120.500 -0.001 0.000 2.103 13 R HA -0.168 4.172 4.340 0.000 0.000 0.242 13 R C 2.303 178.602 176.300 -0.001 0.000 1.142 13 R CA 1.768 57.868 56.100 -0.001 0.000 0.960 13 R CB -0.349 29.951 30.300 -0.001 0.000 0.858 13 R HN 0.522 nan 8.270 nan 0.000 0.439 14 K N 0.438 120.837 120.400 -0.001 0.000 2.103 14 K HA -0.172 4.149 4.320 0.000 0.000 0.207 14 K C 2.097 178.697 176.600 -0.001 0.000 1.048 14 K CA 1.103 57.389 56.287 -0.001 0.000 0.930 14 K CB -0.168 32.332 32.500 -0.001 0.000 0.716 14 K HN 0.048 nan 8.250 nan 0.000 0.444 15 L N 0.602 121.824 121.223 -0.001 0.000 2.007 15 L HA -0.143 4.198 4.340 0.000 0.000 0.205 15 L C 2.025 178.894 176.870 -0.001 0.000 1.073 15 L CA 1.390 56.230 54.840 -0.001 0.000 0.744 15 L CB -0.581 41.477 42.059 -0.001 0.000 0.898 15 L HN -0.137 nan 8.230 nan 0.000 0.435 16 V N 0.136 120.050 119.914 -0.001 0.000 2.250 16 V HA -0.382 3.739 4.120 0.000 0.000 0.253 16 V C 2.689 178.782 176.094 -0.001 0.000 1.065 16 V CA 2.259 64.558 62.300 -0.001 0.000 1.039 16 V CB -0.751 31.072 31.823 -0.001 0.000 0.647 16 V HN 0.509 nan 8.190 nan 0.000 0.446 17 E N -0.839 119.360 120.200 -0.001 0.000 2.209 17 E HA -0.203 4.147 4.350 0.000 0.000 0.196 17 E C 2.231 178.830 176.600 -0.001 0.000 0.993 17 E CA 0.915 57.314 56.400 -0.001 0.000 0.819 17 E CB -0.231 29.468 29.700 -0.001 0.000 0.745 17 E HN 0.470 nan 8.360 nan 0.000 0.477 18 Q N -0.264 119.535 119.800 -0.002 0.000 2.062 18 Q HA -0.001 4.340 4.340 0.000 0.000 0.196 18 Q C 2.229 178.227 176.000 -0.002 0.000 0.967 18 Q CA 0.811 56.613 55.803 -0.002 0.000 0.832 18 Q CB -0.146 28.591 28.738 -0.002 0.000 0.899 18 Q HN 0.342 nan 8.270 nan 0.000 0.442 19 L N 0.656 121.877 121.223 -0.002 0.000 1.989 19 L HA -0.242 4.098 4.340 0.000 0.000 0.211 19 L C 2.499 179.368 176.870 -0.002 0.000 1.071 19 L CA 1.454 56.293 54.840 -0.002 0.000 0.749 19 L CB -0.506 41.552 42.059 -0.002 0.000 0.890 19 L HN 0.155 nan 8.230 nan 0.000 0.431 20 K N -0.452 119.947 120.400 -0.001 0.000 2.089 20 K HA -0.244 4.077 4.320 0.000 0.000 0.210 20 K C 2.176 178.775 176.600 -0.001 0.000 1.048 20 K CA 1.626 57.912 56.287 -0.001 0.000 0.926 20 K CB -0.219 32.280 32.500 -0.001 0.000 0.714 20 K HN 0.295 nan 8.250 nan 0.000 0.448 21 M N 0.272 119.871 119.600 -0.002 0.000 2.108 21 M HA -0.207 4.273 4.480 0.000 0.000 0.261 21 M C 2.225 178.524 176.300 -0.002 0.000 1.066 21 M CA 1.608 56.907 55.300 -0.002 0.000 1.107 21 M CB -0.176 32.423 32.600 -0.002 0.000 1.356 21 M HN 0.230 nan 8.290 nan 0.000 0.406 22 E N -0.369 119.830 120.200 -0.002 0.000 2.170 22 E HA -0.056 4.294 4.350 0.000 0.000 0.191 22 E C 1.862 178.461 176.600 -0.002 0.000 0.981 22 E CA 0.725 57.123 56.400 -0.003 0.000 0.830 22 E CB 0.182 29.881 29.700 -0.003 0.000 0.775 22 E HN 0.431 nan 8.360 nan 0.000 0.470 23 A N 1.531 124.350 122.820 -0.002 0.000 1.855 23 A HA -0.104 4.217 4.320 0.000 0.000 0.215 23 A C 1.386 178.969 177.584 -0.001 0.000 1.191 23 A CA 1.016 53.052 52.037 -0.001 0.000 0.613 23 A CB -0.341 18.658 19.000 -0.001 0.000 0.829 23 A HN 0.182 nan 8.150 nan 0.000 0.442 24 N N 0.903 119.602 118.700 -0.001 0.000 3.243 24 N HA 0.287 5.028 4.740 0.000 0.000 0.310 24 N C -0.469 175.041 175.510 -0.001 0.000 1.313 24 N CA 0.221 53.271 53.050 -0.001 0.000 1.204 24 N CB -0.270 38.217 38.487 -0.000 0.000 1.483 24 N HN 0.704 nan 8.380 nan 0.000 0.553 25 I N -2.766 117.804 120.570 -0.001 0.000 2.846 25 I HA 0.391 4.562 4.170 0.000 0.000 0.307 25 I C -0.061 176.055 176.117 -0.000 0.000 1.053 25 I CA -1.162 60.137 61.300 -0.001 0.000 1.050 25 I CB 1.537 39.536 38.000 -0.002 0.000 1.239 25 I HN -0.075 nan 8.210 nan 0.000 0.439 26 D N 3.635 124.035 120.400 -0.000 0.000 2.416 26 D HA 0.146 4.786 4.640 0.000 0.000 0.240 26 D C -0.143 176.157 176.300 0.000 0.000 1.250 26 D CA -0.239 53.761 54.000 0.001 0.000 0.967 26 D CB 0.584 41.385 40.800 0.001 0.000 1.059 26 D HN 0.529 nan 8.370 nan 0.000 0.512 27 R N 1.761 122.261 120.500 0.000 0.000 2.546 27 R HA 0.696 5.036 4.340 0.000 0.000 0.266 27 R C -0.048 176.253 176.300 0.002 0.000 1.086 27 R CA -0.478 55.622 56.100 0.000 0.000 1.160 27 R CB 1.114 31.414 30.300 0.000 0.000 1.138 27 R HN 0.436 nan 8.270 nan 0.000 0.567 28 I N 0.300 120.871 120.570 0.002 0.000 2.994 28 I HA 0.278 4.448 4.170 0.000 0.000 0.306 28 I C -0.710 175.408 176.117 0.003 0.000 1.195 28 I CA -0.979 60.323 61.300 0.003 0.000 1.001 28 I CB 2.531 40.533 38.000 0.004 0.000 1.244 28 I HN 0.416 nan 8.210 nan 0.000 0.437 29 K N 1.743 122.145 120.400 0.004 0.000 2.185 29 K HA 0.262 4.583 4.320 0.000 0.000 0.271 29 K C 0.759 177.362 176.600 0.005 0.000 1.013 29 K CA -0.479 55.810 56.287 0.004 0.000 0.943 29 K CB 1.670 34.173 32.500 0.005 0.000 0.998 29 K HN 0.316 nan 8.250 nan 0.000 0.468 30 V N 1.548 121.464 119.914 0.004 0.000 2.252 30 V HA -0.341 3.779 4.120 0.000 0.000 0.249 30 V C 2.304 178.403 176.094 0.007 0.000 1.056 30 V CA 2.497 64.800 62.300 0.005 0.000 1.022 30 V CB -0.824 31.001 31.823 0.004 0.000 0.641 30 V HN 0.997 nan 8.190 nan 0.000 0.445 31 S N 0.046 115.750 115.700 0.007 0.000 2.387 31 S HA -0.309 4.161 4.470 0.000 0.000 0.230 31 S C 1.878 176.485 174.600 0.012 0.000 1.035 31 S CA 1.883 60.088 58.200 0.009 0.000 1.014 31 S CB -0.465 62.740 63.200 0.008 0.000 0.836 31 S HN 0.668 nan 8.310 nan 0.000 0.466 32 K N 1.652 122.059 120.400 0.011 0.000 2.007 32 K HA 0.192 4.512 4.320 0.000 0.000 0.206 32 K C 2.712 179.322 176.600 0.017 0.000 1.047 32 K CA 1.000 57.296 56.287 0.014 0.000 0.937 32 K CB -0.577 31.930 32.500 0.012 0.000 0.718 32 K HN 0.422 nan 8.250 nan 0.000 0.438 33 A N 1.785 124.613 122.820 0.013 0.000 1.865 33 A HA -0.185 4.135 4.320 0.000 0.000 0.217 33 A C 2.406 179.999 177.584 0.015 0.000 1.191 33 A CA 2.116 54.160 52.037 0.011 0.000 0.623 33 A CB -0.940 18.063 19.000 0.005 0.000 0.826 33 A HN 0.349 nan 8.150 nan 0.000 0.444 34 A N -0.129 122.700 122.820 0.014 0.000 1.851 34 A HA 0.086 4.406 4.320 0.000 0.000 0.216 34 A C 2.584 180.183 177.584 0.025 0.000 1.195 34 A CA 2.666 54.713 52.037 0.016 0.000 0.622 34 A CB -1.329 17.678 19.000 0.013 0.000 0.831 34 A HN 1.247 nan 8.150 nan 0.000 0.444 35 A N -0.503 122.332 122.820 0.025 0.000 1.917 35 A HA -0.267 4.053 4.320 0.000 0.000 0.219 35 A C 1.870 179.481 177.584 0.044 0.000 1.182 35 A CA 2.342 54.397 52.037 0.030 0.000 0.633 35 A CB -0.798 18.216 19.000 0.024 0.000 0.819 35 A HN 0.499 nan 8.150 nan 0.000 0.448 36 D N -0.294 120.133 120.400 0.045 0.000 2.123 36 D HA -0.108 4.532 4.640 0.000 0.000 0.196 36 D C 1.940 178.298 176.300 0.096 0.000 0.992 36 D CA 1.125 55.165 54.000 0.066 0.000 0.833 36 D CB -0.212 40.620 40.800 0.054 0.000 0.954 36 D HN 0.459 nan 8.370 nan 0.000 0.455 37 L N -0.073 121.192 121.223 0.069 0.000 2.005 37 L HA -0.141 4.200 4.340 0.000 0.000 0.207 37 L C 2.651 179.587 176.870 0.110 0.000 1.072 37 L CA 1.044 55.930 54.840 0.076 0.000 0.744 37 L CB -0.461 41.615 42.059 0.027 0.000 0.895 37 L HN 0.106 nan 8.230 nan 0.000 0.433 38 M N -0.182 119.462 119.600 0.074 0.000 2.143 38 M HA -0.286 4.194 4.480 0.000 0.000 0.258 38 M C 2.263 178.613 176.300 0.084 0.000 1.071 38 M CA 2.150 57.490 55.300 0.068 0.000 1.088 38 M CB -0.135 32.492 32.600 0.045 0.000 1.360 38 M HN 0.305 nan 8.290 nan 0.000 0.404 39 A N -0.232 122.642 122.820 0.090 0.000 1.828 39 A HA -0.258 4.062 4.320 0.000 0.000 0.215 39 A C 1.920 179.577 177.584 0.121 0.000 1.203 39 A CA 1.850 53.937 52.037 0.084 0.000 0.614 39 A CB -1.661 17.385 19.000 0.078 0.000 0.844 39 A HN 0.711 nan 8.150 nan 0.000 0.445 40 Y N 0.461 120.801 120.300 0.065 0.000 2.132 40 Y HA -0.380 4.170 4.550 0.000 0.000 0.280 40 Y C 2.673 178.662 175.900 0.147 0.000 1.193 40 Y CA 1.525 59.695 58.100 0.117 0.000 1.157 40 Y CB -0.913 37.588 38.460 0.067 0.000 0.966 40 Y HN 0.434 nan 8.280 nan 0.000 0.511 41 C N 0.345 119.835 119.300 0.316 0.000 2.440 41 C HA -0.225 4.235 4.460 0.000 0.000 0.282 41 C C 2.537 177.600 174.990 0.123 0.000 1.223 41 C CA 1.587 60.736 59.018 0.218 0.000 1.744 41 C CB -1.229 26.595 27.740 0.140 0.000 2.061 41 C HN 0.595 nan 8.230 nan 0.000 0.456 42 E N 0.821 121.068 120.200 0.077 0.000 2.267 42 E HA -0.170 4.180 4.350 0.000 0.000 0.197 42 E C 2.152 178.745 176.600 -0.013 0.000 0.998 42 E CA 1.096 57.514 56.400 0.030 0.000 0.830 42 E CB -0.210 29.503 29.700 0.022 0.000 0.751 42 E HN 0.701 nan 8.360 nan 0.000 0.491 43 A N 1.155 123.954 122.820 -0.035 0.000 1.832 43 A HA -0.160 4.160 4.320 0.000 0.000 0.214 43 A C 1.470 178.889 177.584 -0.276 0.000 1.200 43 A CA 1.411 53.340 52.037 -0.179 0.000 0.610 43 A CB -0.630 18.218 19.000 -0.253 0.000 0.842 43 A HN 0.227 nan 8.150 nan 0.000 0.444 44 H N -0.230 118.732 119.070 -0.180 0.000 2.533 44 H HA 0.461 5.017 4.556 0.000 0.000 0.271 44 H C 1.894 177.198 175.328 -0.040 0.000 1.000 44 H CA 0.275 56.253 56.048 -0.118 0.000 1.149 44 H CB -0.251 29.431 29.762 -0.134 0.000 1.375 44 H HN 0.505 nan 8.280 nan 0.000 0.582 45 A N 1.122 123.978 122.820 0.059 0.000 2.067 45 A HA -0.303 4.018 4.320 0.000 0.000 0.224 45 A C 2.297 179.902 177.584 0.034 0.000 1.172 45 A CA 1.925 53.991 52.037 0.048 0.000 0.662 45 A CB -0.282 18.734 19.000 0.027 0.000 0.814 45 A HN 0.235 nan 8.150 nan 0.000 0.468 46 K N -0.426 119.983 120.400 0.016 0.000 2.211 46 K HA -0.005 4.315 4.320 0.000 0.000 0.201 46 K C 0.451 177.067 176.600 0.027 0.000 1.052 46 K CA 0.623 56.917 56.287 0.011 0.000 0.973 46 K CB 0.035 32.529 32.500 -0.010 0.000 0.766 46 K HN 0.390 nan 8.250 nan 0.000 0.466 47 E N 2.043 122.271 120.200 0.045 0.000 2.301 47 E HA -0.010 4.340 4.350 0.000 0.000 0.195 47 E C -0.750 175.896 176.600 0.075 0.000 1.171 47 E CA 0.214 56.653 56.400 0.065 0.000 1.142 47 E CB -0.164 29.593 29.700 0.096 0.000 1.218 47 E HN 0.137 nan 8.360 nan 0.000 0.448 48 D N 0.049 120.487 120.400 0.063 0.000 2.421 48 D HA 0.206 4.846 4.640 0.000 0.000 0.254 48 D C -2.077 174.250 176.300 0.046 0.000 1.238 48 D CA -2.375 51.660 54.000 0.059 0.000 0.919 48 D CB 1.762 42.601 40.800 0.065 0.000 1.152 48 D HN -0.214 nan 8.370 nan 0.000 0.552 49 P HA -0.030 nan 4.420 nan 0.000 0.221 49 P C 1.242 178.566 177.300 0.040 0.000 1.145 49 P CA 0.789 63.915 63.100 0.044 0.000 0.795 49 P CB 0.304 32.036 31.700 0.054 0.000 0.775 50 L N -2.464 118.782 121.223 0.037 0.000 2.591 50 L HA 0.071 4.411 4.340 0.000 0.000 0.228 50 L C 1.880 178.765 176.870 0.026 0.000 1.133 50 L CA 0.445 55.302 54.840 0.029 0.000 0.880 50 L CB -0.311 41.763 42.059 0.025 0.000 1.033 50 L HN 0.026 nan 8.230 nan 0.000 0.450 51 L N -1.580 119.660 121.223 0.029 0.000 2.515 51 L HA 0.158 4.498 4.340 0.000 0.000 0.202 51 L C 0.608 177.492 176.870 0.024 0.000 1.056 51 L CA 0.336 55.192 54.840 0.026 0.000 0.847 51 L CB 0.469 42.547 42.059 0.031 0.000 1.131 51 L HN -0.038 nan 8.230 nan 0.000 0.484 52 T N 2.369 116.938 114.554 0.026 0.000 2.794 52 T HA 0.216 4.566 4.350 0.000 0.000 0.304 52 T C -2.359 172.355 174.700 0.024 0.000 0.973 52 T CA -1.042 61.071 62.100 0.023 0.000 0.972 52 T CB 0.933 69.814 68.868 0.023 0.000 0.952 52 T HN -0.139 nan 8.240 nan 0.000 0.509 53 P HA 0.076 nan 4.420 nan 0.000 0.240 53 P C 0.209 177.523 177.300 0.024 0.000 1.594 53 P CA -0.075 63.039 63.100 0.023 0.000 1.184 53 P CB -0.288 31.423 31.700 0.019 0.000 1.915 54 V N 4.703 124.633 119.914 0.027 0.000 2.975 54 V HA -0.118 4.002 4.120 0.000 0.000 0.300 54 V C -1.224 174.884 176.094 0.023 0.000 1.186 54 V CA -0.368 61.947 62.300 0.026 0.000 1.311 54 V CB -0.546 31.295 31.823 0.031 0.000 0.917 54 V HN 0.459 nan 8.190 nan 0.000 0.512 55 P HA -0.130 nan 4.420 nan 0.000 0.090 55 P C -0.106 177.203 177.300 0.016 0.000 0.629 55 P CA 0.759 63.867 63.100 0.013 0.000 1.141 55 P CB -0.418 31.287 31.700 0.009 0.000 1.625 56 A N 1.739 124.570 122.820 0.019 0.000 2.729 56 A HA 0.166 4.486 4.320 0.000 0.000 0.291 56 A C 1.431 179.025 177.584 0.017 0.000 1.574 56 A CA 0.888 52.938 52.037 0.023 0.000 1.194 56 A CB -0.421 18.593 19.000 0.023 0.000 1.047 56 A HN 0.404 nan 8.150 nan 0.000 0.578 57 S N 1.002 116.710 115.700 0.014 0.000 4.098 57 S HA 0.210 4.680 4.470 0.000 0.000 0.193 57 S C 1.224 175.827 174.600 0.005 0.000 1.049 57 S CA 0.709 58.913 58.200 0.008 0.000 1.034 57 S CB 0.158 63.360 63.200 0.003 0.000 1.380 57 S HN 0.883 nan 8.310 nan 0.000 0.629 58 E N 0.857 121.056 120.200 -0.003 0.000 2.642 58 E HA 0.209 4.559 4.350 0.000 0.000 0.206 58 E C -0.774 175.804 176.600 -0.037 0.000 0.939 58 E CA -0.343 56.049 56.400 -0.014 0.000 1.372 58 E CB -0.746 28.944 29.700 -0.018 0.000 1.334 58 E HN 0.416 nan 8.360 nan 0.000 0.709 59 N N 3.200 121.882 118.700 -0.031 0.000 2.294 59 N HA -0.037 4.703 4.740 0.000 0.000 0.263 59 N C -1.699 173.748 175.510 -0.105 0.000 1.281 59 N CA 0.307 53.325 53.050 -0.053 0.000 0.846 59 N CB -0.041 38.434 38.487 -0.021 0.000 1.061 59 N HN -0.034 nan 8.380 nan 0.000 0.478 60 P HA -0.280 nan 4.420 nan 0.000 0.237 60 P C -0.458 176.409 177.300 -0.722 0.000 0.647 60 P CA 2.062 64.841 63.100 -0.536 0.000 1.137 60 P CB -0.327 31.064 31.700 -0.515 0.000 0.618 61 F N 0.000 119.952 119.950 0.004 0.000 2.286 61 F HA 0.000 4.527 4.527 0.000 0.000 0.279 61 F CA 0.000 58.002 58.000 0.003 0.000 1.383 61 F CB 0.000 39.002 39.000 0.003 0.000 1.145 61 F HN 0.000 nan 8.300 nan 0.000 0.574