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 1dev_1_D DATA FIRST_RESID 669 DATA SEQUENCE SQSPNPNNPA EYCSTIPPLQ QAQASGALSS PPPTVMVPV 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 669 S HA 0.000 nan 4.470 nan 0.000 0.327 669 S C 0.000 174.605 174.600 0.008 0.000 1.055 669 S CA 0.000 58.204 58.200 0.007 0.000 1.107 669 S CB 0.000 63.203 63.200 0.005 0.000 0.593 670 Q N 0.276 120.080 119.800 0.006 0.000 1.437 670 Q HA -0.124 4.216 4.340 0.000 0.000 0.341 670 Q C -0.273 175.730 176.000 0.005 0.000 0.937 670 Q CA 2.537 58.343 55.803 0.005 0.000 0.776 670 Q CB -1.872 26.870 28.738 0.006 0.000 3.953 670 Q HN 2.287 nan 8.270 nan 0.000 0.583 671 S N -0.908 114.796 115.700 0.007 0.000 2.587 671 S HA 0.823 5.293 4.470 0.000 0.000 0.269 671 S C -2.823 171.789 174.600 0.020 0.000 1.154 671 S CA -0.663 57.541 58.200 0.008 0.000 0.824 671 S CB 1.796 64.991 63.200 -0.009 0.000 1.118 671 S HN 0.753 nan 8.310 nan 0.000 0.462 672 P HA 0.255 nan 4.420 nan 0.000 0.270 672 P C -1.044 176.292 177.300 0.060 0.000 1.223 672 P CA -0.353 62.799 63.100 0.087 0.000 0.785 672 P CB 0.231 32.041 31.700 0.184 0.000 0.923 673 N N 2.300 121.062 118.700 0.104 0.000 2.422 673 N HA 0.095 4.835 4.740 0.000 0.000 0.264 673 N C -1.426 174.166 175.510 0.137 0.000 1.063 673 N CA -2.427 50.671 53.050 0.080 0.000 0.959 673 N CB 0.673 39.205 38.487 0.075 0.000 1.087 673 N HN 0.191 nan 8.380 nan 0.000 0.483 674 P HA -0.103 nan 4.420 nan 0.000 0.221 674 P C 0.023 177.426 177.300 0.172 0.000 1.145 674 P CA 1.253 64.346 63.100 -0.010 0.000 0.795 674 P CB 0.353 31.999 31.700 -0.090 0.000 0.775 675 N N -0.490 118.287 118.700 0.129 0.000 2.463 675 N HA -0.021 4.719 4.740 0.000 0.000 0.181 675 N C 0.034 175.614 175.510 0.118 0.000 1.078 675 N CA 0.248 53.362 53.050 0.108 0.000 0.902 675 N CB -0.358 38.164 38.487 0.060 0.000 0.970 675 N HN 0.284 nan 8.380 nan 0.000 0.451 676 N N 0.509 119.309 118.700 0.167 0.000 2.800 676 N HA 0.173 4.913 4.740 0.000 0.000 0.240 676 N C -2.223 173.273 175.510 -0.023 0.000 1.096 676 N CA -1.508 51.588 53.050 0.077 0.000 0.877 676 N CB 1.706 40.230 38.487 0.060 0.000 1.138 676 N HN -0.052 nan 8.380 nan 0.000 0.509 677 P HA -0.234 nan 4.420 nan 0.000 0.218 677 P C 1.135 178.021 177.300 -0.691 0.000 1.146 677 P CA 0.923 63.578 63.100 -0.742 0.000 0.813 677 P CB 0.298 31.801 31.700 -0.328 0.000 0.778 678 A N -0.214 122.418 122.820 -0.312 0.000 2.125 678 A HA -0.205 4.115 4.320 0.000 0.000 0.219 678 A C 1.903 179.389 177.584 -0.163 0.000 1.156 678 A CA 1.393 53.311 52.037 -0.198 0.000 0.671 678 A CB -0.945 17.993 19.000 -0.102 0.000 0.794 678 A HN 0.256 nan 8.150 nan 0.000 0.459 679 E N -2.031 118.080 120.200 -0.147 0.000 2.478 679 E HA -0.018 4.332 4.350 0.000 0.000 0.194 679 E C 0.830 177.496 176.600 0.109 0.000 1.045 679 E CA 1.003 57.414 56.400 0.019 0.000 0.868 679 E CB -0.003 29.776 29.700 0.130 0.000 0.885 679 E HN 1.045 nan 8.360 nan 0.000 0.505 680 Y N -3.842 116.458 120.300 -0.000 0.000 2.449 680 Y HA 0.348 4.898 4.550 -0.000 0.000 0.278 680 Y C 0.935 176.835 175.900 -0.000 0.000 1.066 680 Y CA -0.832 57.268 58.100 -0.000 0.000 1.166 680 Y CB -0.136 38.324 38.460 -0.000 0.000 1.346 680 Y HN -0.152 nan 8.280 nan 0.000 0.562 681 C N 1.175 120.280 119.300 -0.326 0.000 2.470 681 C HA 0.724 5.184 4.460 0.000 0.000 0.350 681 C C 0.744 175.680 174.990 -0.090 0.000 1.341 681 C CA 0.254 59.173 59.018 -0.164 0.000 2.440 681 C CB 1.240 28.830 27.740 -0.251 0.000 2.295 681 C HN 0.597 nan 8.230 nan 0.000 0.645 682 S N -1.458 114.211 115.700 -0.052 0.000 2.651 682 S HA 0.632 5.102 4.470 0.000 0.000 0.279 682 S C 0.216 174.797 174.600 -0.031 0.000 1.148 682 S CA -0.060 58.120 58.200 -0.034 0.000 0.837 682 S CB 1.498 64.691 63.200 -0.011 0.000 1.138 682 S HN 0.850 nan 8.310 nan 0.000 0.478 683 T N 0.310 114.849 114.554 -0.025 0.000 3.043 683 T HA 0.422 4.772 4.350 0.000 0.000 0.272 683 T C 0.449 175.141 174.700 -0.013 0.000 0.990 683 T CA -0.117 61.971 62.100 -0.020 0.000 0.897 683 T CB -0.449 68.405 68.868 -0.023 0.000 1.111 683 T HN 0.485 nan 8.240 nan 0.000 0.529 684 I N 2.889 123.453 120.570 -0.010 0.000 2.529 684 I HA 0.260 4.430 4.170 0.000 0.000 0.284 684 I C -2.367 173.748 176.117 -0.003 0.000 1.082 684 I CA -2.528 58.769 61.300 -0.005 0.000 1.406 684 I CB 0.614 38.612 38.000 -0.003 0.000 1.405 684 I HN -0.137 nan 8.210 nan 0.000 0.548 685 P HA 0.049 nan 4.420 nan 0.000 0.264 685 P C -2.053 175.248 177.300 0.001 0.000 1.193 685 P CA -0.796 62.304 63.100 -0.001 0.000 0.763 685 P CB 0.212 31.912 31.700 -0.001 0.000 0.810 686 P HA -0.195 nan 4.420 nan 0.000 0.217 686 P C 1.512 178.814 177.300 0.004 0.000 1.151 686 P CA 1.149 64.252 63.100 0.005 0.000 0.849 686 P CB -0.076 31.627 31.700 0.006 0.000 0.787 687 L N -0.660 120.565 121.223 0.003 0.000 2.046 687 L HA -0.247 4.093 4.340 0.000 0.000 0.208 687 L C 2.577 179.448 176.870 0.003 0.000 1.077 687 L CA 1.713 56.555 54.840 0.003 0.000 0.747 687 L CB -0.568 41.492 42.059 0.002 0.000 0.896 687 L HN 0.003 nan 8.230 nan 0.000 0.432 688 Q N -0.685 119.116 119.800 0.002 0.000 2.170 688 Q HA -0.271 4.069 4.340 0.000 0.000 0.203 688 Q C 2.095 178.096 176.000 0.003 0.000 0.976 688 Q CA 1.644 57.448 55.803 0.002 0.000 0.858 688 Q CB 0.072 28.810 28.738 0.001 0.000 0.907 688 Q HN 0.608 nan 8.270 nan 0.000 0.433 689 Q N -0.725 119.077 119.800 0.004 0.000 2.172 689 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 689 Q C 2.019 178.023 176.000 0.006 0.000 0.964 689 Q CA 0.990 56.797 55.803 0.005 0.000 0.855 689 Q CB -0.020 28.722 28.738 0.007 0.000 0.918 689 Q HN 0.448 nan 8.270 nan 0.000 0.444 690 A N 1.619 124.442 122.820 0.005 0.000 1.933 690 A HA -0.188 4.132 4.320 0.000 0.000 0.218 690 A C 1.378 178.964 177.584 0.004 0.000 1.175 690 A CA 1.019 53.059 52.037 0.005 0.000 0.628 690 A CB -0.520 18.483 19.000 0.005 0.000 0.814 690 A HN 0.502 nan 8.150 nan 0.000 0.444 691 Q N -2.921 116.881 119.800 0.003 0.000 2.308 691 Q HA 0.503 4.843 4.340 0.000 0.000 0.207 691 Q C 0.518 176.520 176.000 0.003 0.000 1.035 691 Q CA -0.191 55.613 55.803 0.003 0.000 1.008 691 Q CB 0.414 29.153 28.738 0.002 0.000 1.168 691 Q HN 1.301 nan 8.270 nan 0.000 0.565 692 A N -0.233 122.589 122.820 0.003 0.000 2.816 692 A HA -0.240 4.080 4.320 0.000 0.000 0.270 692 A C 0.846 178.432 177.584 0.004 0.000 1.413 692 A CA 1.455 53.494 52.037 0.003 0.000 0.866 692 A CB -2.477 16.525 19.000 0.003 0.000 1.032 692 A HN 1.358 nan 8.150 nan 0.000 0.642 693 S N -4.501 111.201 115.700 0.004 0.000 2.583 693 S HA 0.460 4.930 4.470 0.000 0.000 0.264 693 S C 2.111 176.714 174.600 0.004 0.000 1.008 693 S CA 1.372 59.574 58.200 0.004 0.000 1.435 693 S CB -0.076 63.128 63.200 0.005 0.000 1.236 693 S HN 2.423 nan 8.310 nan 0.000 0.669 694 G N 1.792 110.594 108.800 0.003 0.000 2.184 694 G HA2 -0.219 3.741 3.960 0.000 0.000 0.264 694 G HA3 -0.219 3.741 3.960 0.000 0.000 0.264 694 G C 0.876 175.778 174.900 0.003 0.000 0.975 694 G CA 0.103 45.204 45.100 0.003 0.000 0.642 694 G HN 1.647 nan 8.290 nan 0.000 0.536 695 A N -0.492 122.330 122.820 0.003 0.000 2.215 695 A HA 0.532 4.852 4.320 0.000 0.000 0.208 695 A C 1.854 179.440 177.584 0.003 0.000 1.296 695 A CA 1.401 53.440 52.037 0.004 0.000 0.918 695 A CB -0.200 18.803 19.000 0.004 0.000 0.806 695 A HN 0.574 nan 8.150 nan 0.000 0.490 696 L N -2.246 118.979 121.223 0.003 0.000 2.803 696 L HA 0.222 4.562 4.340 0.000 0.000 0.246 696 L C 1.243 178.115 176.870 0.002 0.000 1.100 696 L CA 1.081 55.923 54.840 0.002 0.000 0.919 696 L CB -0.176 41.885 42.059 0.002 0.000 1.285 696 L HN 0.289 nan 8.230 nan 0.000 0.522 697 S N -0.787 114.914 115.700 0.002 0.000 2.733 697 S HA 0.109 4.579 4.470 0.000 0.000 0.247 697 S C 0.731 175.332 174.600 0.002 0.000 1.043 697 S CA -0.284 57.917 58.200 0.002 0.000 1.066 697 S CB 0.833 64.034 63.200 0.002 0.000 1.045 697 S HN 0.364 nan 8.310 nan 0.000 0.586 698 S N 3.572 119.273 115.700 0.002 0.000 2.562 698 S HA 0.521 4.991 4.470 0.000 0.000 0.275 698 S C -2.202 172.399 174.600 0.002 0.000 1.281 698 S CA -1.114 57.087 58.200 0.002 0.000 1.045 698 S CB -0.020 63.181 63.200 0.002 0.000 0.962 698 S HN 0.158 nan 8.310 nan 0.000 0.503 699 P HA 0.300 nan 4.420 nan 0.000 0.270 699 P C -2.625 174.676 177.300 0.001 0.000 1.223 699 P CA -0.970 62.130 63.100 0.001 0.000 0.785 699 P CB -1.051 30.650 31.700 0.001 0.000 0.923 700 P HA 0.192 nan 4.420 nan 0.000 0.269 700 P C -1.987 175.313 177.300 0.001 0.000 1.209 700 P CA -0.752 62.349 63.100 0.001 0.000 0.776 700 P CB -0.907 30.793 31.700 0.001 0.000 0.876 701 P HA 0.176 nan 4.420 nan 0.000 0.274 701 P C -0.881 176.420 177.300 0.000 0.000 1.231 701 P CA -0.012 63.088 63.100 0.001 0.000 0.790 701 P CB 0.727 32.427 31.700 0.001 0.000 0.951 702 T N 0.440 114.994 114.554 0.000 0.000 2.876 702 T HA 0.328 4.678 4.350 0.000 0.000 0.289 702 T C 1.118 175.818 174.700 -0.000 0.000 1.014 702 T CA -0.510 61.590 62.100 0.000 0.000 0.986 702 T CB 1.746 70.614 68.868 0.000 0.000 1.021 702 T HN 0.297 nan 8.240 nan 0.000 0.458 703 V N -0.640 119.274 119.914 -0.000 0.000 3.455 703 V HA 0.363 4.483 4.120 0.000 0.000 0.250 703 V C 0.329 176.422 176.094 -0.000 0.000 1.230 703 V CA -0.404 61.895 62.300 -0.000 0.000 1.105 703 V CB -0.472 31.351 31.823 -0.001 0.000 0.850 703 V HN 0.834 nan 8.190 nan 0.000 0.461 704 M N 1.489 121.089 119.600 -0.000 0.000 3.968 704 M HA -0.086 4.394 4.480 0.000 0.000 0.158 704 M C -0.513 175.787 176.300 -0.000 0.000 1.518 704 M CA 0.800 56.100 55.300 -0.000 0.000 1.072 704 M CB -1.921 30.678 32.600 -0.000 0.000 1.340 704 M HN 0.725 nan 8.290 nan 0.000 0.278 705 V N 2.857 122.771 119.914 -0.000 0.000 2.465 705 V HA 0.828 4.948 4.120 0.000 0.000 0.279 705 V C -1.237 174.857 176.094 -0.001 0.000 1.045 705 V CA -1.297 61.002 62.300 -0.001 0.000 0.938 705 V CB 1.269 33.092 31.823 -0.001 0.000 0.986 705 V HN 0.682 nan 8.190 nan 0.000 0.467 706 P HA 0.292 nan 4.420 nan 0.000 0.269 706 P C -0.185 177.115 177.300 -0.001 0.000 1.252 706 P CA 0.065 63.165 63.100 -0.001 0.000 0.780 706 P CB 1.119 32.818 31.700 -0.001 0.000 0.829 707 V N 0.000 119.914 119.914 -0.001 0.000 2.409 707 V HA 0.000 4.120 4.120 0.000 0.000 0.244 707 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 707 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 707 V HN 0.000 nan 8.190 nan 0.000 0.556