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 3h8d_1_F DATA FIRST_RESID 675 DATA SEQUENCE GTSSAFSSYF NNKVGIPQEH VDHDDFDANQ LLNKINE 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 675 G HA2 0.000 nan 3.960 nan 0.000 0.244 675 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 675 G C 0.000 174.893 174.900 -0.012 0.000 0.946 675 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 676 T N -1.012 113.541 114.554 -0.003 0.000 2.766 676 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 676 T C 1.191 175.928 174.700 0.062 0.000 1.024 676 T CA 0.603 62.707 62.100 0.006 0.000 1.018 676 T CB 0.918 69.831 68.868 0.076 0.000 1.002 676 T HN 1.734 nan 8.240 nan 0.000 0.532 677 S N 0.411 116.164 115.700 0.087 0.000 2.600 677 S HA 0.199 4.669 4.470 -0.000 0.000 0.265 677 S C 1.684 176.368 174.600 0.139 0.000 1.325 677 S CA -0.254 58.005 58.200 0.099 0.000 1.002 677 S CB 0.702 63.956 63.200 0.090 0.000 0.921 677 S HN 1.099 nan 8.310 nan 0.000 0.554 678 S N 1.170 116.930 115.700 0.100 0.000 2.402 678 S HA -0.061 4.408 4.470 -0.000 0.000 0.229 678 S C 1.983 176.651 174.600 0.113 0.000 1.021 678 S CA 0.669 58.926 58.200 0.094 0.000 0.974 678 S CB -1.221 62.017 63.200 0.063 0.000 0.800 678 S HN 1.107 nan 8.310 nan 0.000 0.484 679 A N 1.130 124.024 122.820 0.123 0.000 1.902 679 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 679 A C 1.975 179.681 177.584 0.204 0.000 1.181 679 A CA 1.422 53.540 52.037 0.134 0.000 0.623 679 A CB -1.101 17.965 19.000 0.111 0.000 0.818 679 A HN 0.585 nan 8.150 nan 0.000 0.443 680 F N 1.369 121.391 119.950 0.121 0.000 2.146 680 F HA -0.129 4.398 4.527 0.000 0.000 0.298 680 F C 2.613 178.575 175.800 0.269 0.000 1.096 680 F CA 1.817 59.942 58.000 0.209 0.000 1.275 680 F CB -0.243 38.836 39.000 0.133 0.000 1.008 680 F HN 0.212 nan 8.300 nan 0.000 0.480 681 S N -0.756 115.088 115.700 0.240 0.000 2.370 681 S HA -0.252 4.217 4.470 -0.000 0.000 0.226 681 S C 2.228 176.869 174.600 0.068 0.000 1.033 681 S CA 1.407 59.686 58.200 0.133 0.000 1.011 681 S CB -0.815 62.456 63.200 0.118 0.000 0.852 681 S HN 0.498 nan 8.310 nan 0.000 0.457 682 S N 0.483 116.227 115.700 0.073 0.000 2.348 682 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 682 S C 1.766 176.372 174.600 0.009 0.000 1.033 682 S CA 1.382 59.607 58.200 0.043 0.000 1.010 682 S CB -0.649 62.586 63.200 0.059 0.000 0.891 682 S HN 0.619 nan 8.310 nan 0.000 0.442 683 Y N 0.940 121.185 120.300 -0.091 0.000 2.081 683 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 683 Y C 1.937 177.714 175.900 -0.205 0.000 1.163 683 Y CA 2.220 60.226 58.100 -0.156 0.000 1.135 683 Y CB -1.009 37.327 38.460 -0.206 0.000 0.970 683 Y HN 0.379 nan 8.280 nan 0.000 0.498 684 F N 1.277 120.766 119.950 -0.768 0.000 2.146 684 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 684 F C 2.270 177.801 175.800 -0.447 0.000 1.096 684 F CA 2.050 59.577 58.000 -0.789 0.000 1.275 684 F CB -0.508 38.170 39.000 -0.537 0.000 1.008 684 F HN 0.139 nan 8.300 nan 0.000 0.480 685 N N 0.207 118.861 118.700 -0.077 0.000 2.244 685 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 685 N C 1.328 176.742 175.510 -0.161 0.000 1.016 685 N CA 1.011 54.024 53.050 -0.062 0.000 0.866 685 N CB -0.334 38.159 38.487 0.009 0.000 0.980 685 N HN 0.406 nan 8.380 nan 0.000 0.430 686 N N 0.756 119.334 118.700 -0.203 0.000 2.290 686 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 686 N C 1.290 176.648 175.510 -0.252 0.000 1.016 686 N CA 0.791 53.732 53.050 -0.182 0.000 0.871 686 N CB 0.190 38.605 38.487 -0.118 0.000 0.987 686 N HN 0.165 nan 8.380 nan 0.000 0.431 687 K N 0.278 120.419 120.400 -0.431 0.000 2.334 687 K HA 0.205 4.525 4.320 -0.000 0.000 0.195 687 K C 1.576 177.882 176.600 -0.491 0.000 1.045 687 K CA 0.279 56.300 56.287 -0.443 0.000 1.004 687 K CB 0.775 32.953 32.500 -0.537 0.000 0.837 687 K HN 0.021 nan 8.250 nan 0.000 0.510 688 V N -1.335 118.174 119.914 -0.674 0.000 3.278 688 V HA 0.397 4.517 4.120 -0.000 0.000 0.215 688 V C 0.928 176.710 176.094 -0.519 0.000 1.287 688 V CA 0.615 62.468 62.300 -0.745 0.000 1.302 688 V CB 0.715 31.674 31.823 -1.440 0.000 1.228 688 V HN 0.345 nan 8.190 nan 0.000 0.523 689 G N -0.166 108.337 108.800 -0.495 0.000 2.344 689 G HA2 0.332 4.292 3.960 -0.000 0.000 0.282 689 G HA3 0.332 4.292 3.960 -0.000 0.000 0.282 689 G C -1.890 173.059 174.900 0.081 0.000 1.281 689 G CA -0.722 44.289 45.100 -0.149 0.000 0.877 689 G HN 0.149 nan 8.290 nan 0.000 0.494 690 I N 2.421 123.064 120.570 0.122 0.000 2.325 690 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 690 I C -2.001 174.235 176.117 0.199 0.000 1.019 690 I CA -1.609 59.780 61.300 0.148 0.000 1.302 690 I CB 1.601 39.642 38.000 0.069 0.000 1.401 690 I HN 0.125 nan 8.210 nan 0.000 0.485 691 P HA 0.182 nan 4.420 nan 0.000 0.276 691 P C -0.937 176.373 177.300 0.017 0.000 1.230 691 P CA -0.370 62.741 63.100 0.019 0.000 0.776 691 P CB 0.614 32.200 31.700 -0.189 0.000 0.888 692 Q N 1.178 120.990 119.800 0.020 0.000 2.297 692 Q HA 0.259 4.599 4.340 -0.000 0.000 0.269 692 Q C 0.083 176.087 176.000 0.007 0.000 1.051 692 Q CA -0.813 55.000 55.803 0.017 0.000 0.869 692 Q CB 1.694 30.452 28.738 0.032 0.000 1.346 692 Q HN 0.578 nan 8.270 nan 0.000 0.457 693 E N 0.079 120.280 120.200 0.000 0.000 2.354 693 E HA 0.167 4.517 4.350 -0.000 0.000 0.269 693 E C -0.719 175.895 176.600 0.023 0.000 1.036 693 E CA -0.381 56.019 56.400 -0.000 0.000 0.876 693 E CB 0.573 30.254 29.700 -0.032 0.000 1.009 693 E HN 0.470 nan 8.360 nan 0.000 0.416 694 H N 2.268 121.309 119.070 -0.049 0.000 2.562 694 H HA 0.309 4.865 4.556 -0.000 0.000 0.314 694 H C -1.196 174.083 175.328 -0.081 0.000 1.079 694 H CA -0.691 55.324 56.048 -0.055 0.000 1.349 694 H CB 0.979 30.716 29.762 -0.041 0.000 1.432 694 H HN 0.320 nan 8.280 nan 0.000 0.479 695 V N 5.782 125.271 119.914 -0.708 0.000 2.407 695 V HA 0.150 4.269 4.120 -0.000 0.000 0.278 695 V C -0.100 175.514 176.094 -0.799 0.000 1.037 695 V CA -0.498 61.414 62.300 -0.645 0.000 0.900 695 V CB 1.306 32.799 31.823 -0.550 0.000 0.983 695 V HN 0.848 nan 8.190 nan 0.000 0.459 696 D N 2.936 123.057 120.400 -0.464 0.000 2.420 696 D HA 0.247 4.887 4.640 -0.000 0.000 0.255 696 D C 0.964 177.201 176.300 -0.105 0.000 1.185 696 D CA -0.401 53.461 54.000 -0.230 0.000 0.904 696 D CB 0.697 41.489 40.800 -0.015 0.000 1.102 696 D HN 0.566 nan 8.370 nan 0.000 0.534 697 H N 1.841 120.903 119.070 -0.013 0.000 2.387 697 H HA -0.105 4.450 4.556 -0.000 0.000 0.299 697 H C 0.754 176.144 175.328 0.103 0.000 1.099 697 H CA 1.104 57.179 56.048 0.046 0.000 1.315 697 H CB 0.472 30.239 29.762 0.008 0.000 1.380 697 H HN 0.522 nan 8.280 nan 0.000 0.513 698 D N 0.472 120.979 120.400 0.178 0.000 2.183 698 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 698 D C 1.568 177.930 176.300 0.103 0.000 0.969 698 D CA 0.633 54.707 54.000 0.124 0.000 0.842 698 D CB -0.009 40.843 40.800 0.087 0.000 0.957 698 D HN 0.362 nan 8.370 nan 0.000 0.484 699 D N 0.075 120.539 120.400 0.106 0.000 2.103 699 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 699 D C 1.832 178.191 176.300 0.099 0.000 0.978 699 D CA 0.342 54.394 54.000 0.086 0.000 0.829 699 D CB -0.436 40.416 40.800 0.087 0.000 0.981 699 D HN 0.154 nan 8.370 nan 0.000 0.464 700 F N 2.069 122.030 119.950 0.019 0.000 2.051 700 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 700 F C 1.848 177.666 175.800 0.031 0.000 1.122 700 F CA 1.554 59.568 58.000 0.025 0.000 1.201 700 F CB -0.027 38.993 39.000 0.034 0.000 0.978 700 F HN -0.192 nan 8.300 nan 0.000 0.472 701 D N 0.498 121.021 120.400 0.204 0.000 2.117 701 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 701 D C 2.348 178.639 176.300 -0.014 0.000 0.987 701 D CA 1.457 55.512 54.000 0.091 0.000 0.829 701 D CB -0.859 40.026 40.800 0.142 0.000 0.961 701 D HN 0.391 nan 8.370 nan 0.000 0.460 702 A N 1.191 124.012 122.820 0.001 0.000 1.902 702 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 702 A C 2.035 179.583 177.584 -0.060 0.000 1.181 702 A CA 1.364 53.390 52.037 -0.018 0.000 0.623 702 A CB -0.466 18.535 19.000 0.002 0.000 0.818 702 A HN 0.144 nan 8.150 nan 0.000 0.443 703 N N -0.500 118.139 118.700 -0.101 0.000 2.188 703 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 703 N C 1.855 177.250 175.510 -0.192 0.000 1.018 703 N CA 1.154 54.120 53.050 -0.141 0.000 0.858 703 N CB -0.274 38.122 38.487 -0.153 0.000 0.989 703 N HN 0.474 nan 8.380 nan 0.000 0.426 704 Q N 0.934 120.563 119.800 -0.284 0.000 2.096 704 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 704 Q C 2.216 178.143 176.000 -0.123 0.000 0.982 704 Q CA 0.744 56.397 55.803 -0.249 0.000 0.850 704 Q CB -0.627 27.944 28.738 -0.280 0.000 0.901 704 Q HN 0.288 nan 8.270 nan 0.000 0.422 705 L N 0.574 121.745 121.223 -0.088 0.000 2.012 705 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 705 L C 2.185 179.027 176.870 -0.047 0.000 1.073 705 L CA 1.531 56.341 54.840 -0.050 0.000 0.748 705 L CB -0.665 41.376 42.059 -0.031 0.000 0.891 705 L HN 0.148 nan 8.230 nan 0.000 0.431 706 L N -0.432 120.759 121.223 -0.054 0.000 2.141 706 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 706 L C 2.244 179.086 176.870 -0.047 0.000 1.094 706 L CA 0.879 55.692 54.840 -0.045 0.000 0.763 706 L CB -0.687 41.346 42.059 -0.044 0.000 0.908 706 L HN 0.382 nan 8.230 nan 0.000 0.437 707 N N 0.250 118.913 118.700 -0.063 0.000 2.149 707 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 707 N C 1.710 177.195 175.510 -0.041 0.000 1.019 707 N CA 1.225 54.241 53.050 -0.057 0.000 0.857 707 N CB -0.100 38.342 38.487 -0.075 0.000 0.997 707 N HN 0.359 nan 8.380 nan 0.000 0.426 708 K N 0.478 120.854 120.400 -0.040 0.000 2.031 708 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 708 K C 2.118 178.705 176.600 -0.022 0.000 1.049 708 K CA 0.686 56.957 56.287 -0.028 0.000 0.939 708 K CB -0.151 32.334 32.500 -0.025 0.000 0.717 708 K HN 0.131 nan 8.250 nan 0.000 0.438 709 I N 1.940 122.496 120.570 -0.023 0.000 2.208 709 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 709 I C 1.333 177.440 176.117 -0.017 0.000 1.097 709 I CA 1.122 62.411 61.300 -0.018 0.000 1.363 709 I CB -0.253 37.736 38.000 -0.018 0.000 1.051 709 I HN 0.159 nan 8.210 nan 0.000 0.413 710 N N 0.533 119.221 118.700 -0.020 0.000 2.336 710 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 710 N C 0.636 176.136 175.510 -0.016 0.000 1.113 710 N CA 0.113 53.152 53.050 -0.018 0.000 0.858 710 N CB -0.068 38.407 38.487 -0.020 0.000 0.970 710 N HN 0.456 nan 8.380 nan 0.000 0.471 711 E N 0.000 120.190 120.200 -0.017 0.000 2.725 711 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 711 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 711 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 711 E HN 0.000 nan 8.360 nan 0.000 0.440