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 2vus_1_P DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL SL 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 671 T HA 0.000 nan 4.350 nan 0.000 0.228 671 T C 0.000 174.523 174.700 -0.295 0.000 1.109 671 T CA 0.000 61.768 62.100 -0.553 0.000 1.349 671 T CB 0.000 68.628 68.868 -0.400 0.000 0.612 672 T N 0.961 115.388 114.554 -0.212 0.000 2.933 672 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 672 T C -0.777 174.080 174.700 0.262 0.000 1.092 672 T CA -0.418 61.791 62.100 0.182 0.000 1.008 672 T CB 2.035 71.023 68.868 0.200 0.000 1.102 672 T HN 0.913 nan 8.240 nan 0.000 0.469 673 C N 2.852 122.381 119.300 0.381 0.000 2.576 673 C HA 0.319 4.779 4.460 -0.000 0.000 0.401 673 C C 2.159 177.067 174.990 -0.136 0.000 1.314 673 C CA 0.150 59.283 59.018 0.191 0.000 1.855 673 C CB -0.809 26.985 27.740 0.090 0.000 2.537 673 C HN 1.025 nan 8.230 nan 0.000 0.578 674 T N 4.224 118.702 114.554 -0.127 0.000 2.833 674 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 674 T C 1.676 176.018 174.700 -0.598 0.000 1.054 674 T CA 2.294 64.249 62.100 -0.241 0.000 1.135 674 T CB -0.288 68.539 68.868 -0.069 0.000 0.869 674 T HN 0.882 nan 8.240 nan 0.000 0.466 675 N N 0.531 118.957 118.700 -0.457 0.000 2.182 675 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 675 N C 1.996 177.148 175.510 -0.598 0.000 1.036 675 N CA 1.607 54.400 53.050 -0.428 0.000 0.850 675 N CB -0.330 38.030 38.487 -0.212 0.000 1.010 675 N HN 0.547 nan 8.380 nan 0.000 0.432 676 C N -2.542 116.484 119.300 -0.456 0.000 2.912 676 C HA 0.505 4.965 4.460 -0.000 0.000 0.274 676 C C 0.427 175.353 174.990 -0.107 0.000 1.248 676 C CA -0.631 58.233 59.018 -0.258 0.000 1.694 676 C CB -1.573 26.102 27.740 -0.109 0.000 2.024 676 C HN 0.408 nan 8.230 nan 0.000 0.605 677 F N 0.657 120.644 119.950 0.061 0.000 2.953 677 F HA -0.156 4.371 4.527 -0.000 0.000 0.292 677 F C 0.828 176.686 175.800 0.098 0.000 0.747 677 F CA 1.082 59.131 58.000 0.080 0.000 1.222 677 F CB -2.734 36.296 39.000 0.049 0.000 1.457 677 F HN 0.439 nan 8.300 nan 0.000 0.383 678 T N 0.203 114.863 114.554 0.177 0.000 2.930 678 T HA 0.260 4.610 4.350 -0.000 0.000 0.306 678 T C 1.090 175.938 174.700 0.247 0.000 1.045 678 T CA 0.381 62.563 62.100 0.137 0.000 1.134 678 T CB 1.030 69.904 68.868 0.011 0.000 0.961 678 T HN 0.457 nan 8.240 nan 0.000 0.545 679 Q N 1.726 121.665 119.800 0.231 0.000 2.247 679 Q HA 0.170 4.510 4.340 -0.000 0.000 0.211 679 Q C -0.059 176.118 176.000 0.296 0.000 0.861 679 Q CA 0.085 56.104 55.803 0.359 0.000 0.949 679 Q CB 0.955 29.831 28.738 0.229 0.000 1.115 679 Q HN 0.495 nan 8.270 nan 0.000 0.507 680 T N 1.022 115.632 114.554 0.094 0.000 2.842 680 T HA 0.396 4.746 4.350 -0.000 0.000 0.308 680 T C -0.764 173.830 174.700 -0.178 0.000 1.041 680 T CA -0.146 61.953 62.100 -0.003 0.000 0.964 680 T CB 1.416 70.289 68.868 0.008 0.000 0.972 680 T HN -0.041 nan 8.240 nan 0.000 0.460 681 T N 2.915 117.271 114.554 -0.329 0.000 2.932 681 T HA 0.490 4.840 4.350 -0.000 0.000 0.318 681 T C -1.694 172.781 174.700 -0.376 0.000 1.265 681 T CA -1.490 60.334 62.100 -0.461 0.000 1.036 681 T CB 1.735 70.103 68.868 -0.833 0.000 1.209 681 T HN 0.244 nan 8.240 nan 0.000 0.484 682 P HA 0.190 nan 4.420 nan 0.000 0.221 682 P C -0.018 177.186 177.300 -0.159 0.000 1.150 682 P CA 0.342 63.349 63.100 -0.155 0.000 0.800 682 P CB 0.308 31.944 31.700 -0.106 0.000 0.787 683 L N -1.434 119.638 121.223 -0.252 0.000 2.493 683 L HA 0.475 4.815 4.340 -0.000 0.000 0.265 683 L C -1.583 175.137 176.870 -0.250 0.000 0.954 683 L CA -0.871 53.872 54.840 -0.161 0.000 0.844 683 L CB 1.744 43.761 42.059 -0.070 0.000 1.302 683 L HN -0.201 nan 8.230 nan 0.000 0.405 684 W N 4.433 125.734 121.300 0.001 0.000 2.436 684 W HA 0.789 5.449 4.660 -0.000 0.000 0.347 684 W C 0.265 176.782 176.519 -0.002 0.000 1.136 684 W CA -0.230 57.115 57.345 -0.001 0.000 1.286 684 W CB 1.330 30.791 29.460 0.001 0.000 1.253 684 W HN 0.377 nan 8.180 nan 0.000 0.617 685 R N 0.542 121.199 120.500 0.261 0.000 3.003 685 R HA 0.709 5.049 4.340 -0.000 0.000 0.251 685 R C -0.913 175.465 176.300 0.130 0.000 1.265 685 R CA -1.307 54.878 56.100 0.142 0.000 1.026 685 R CB 1.955 32.302 30.300 0.077 0.000 1.307 685 R HN 0.358 nan 8.270 nan 0.000 0.475 686 R N 0.315 120.862 120.500 0.078 0.000 2.626 686 R HA 0.302 4.642 4.340 -0.000 0.000 0.274 686 R C -1.155 175.169 176.300 0.040 0.000 1.031 686 R CA -1.053 55.082 56.100 0.058 0.000 0.898 686 R CB 1.834 32.161 30.300 0.044 0.000 1.222 686 R HN 0.561 nan 8.270 nan 0.000 0.455 687 N N 2.097 120.818 118.700 0.034 0.000 2.267 687 N HA 0.011 4.751 4.740 -0.000 0.000 0.226 687 N C -1.727 173.795 175.510 0.021 0.000 1.314 687 N CA -0.792 52.274 53.050 0.026 0.000 0.887 687 N CB 0.179 38.679 38.487 0.022 0.000 1.120 687 N HN 0.267 nan 8.380 nan 0.000 0.440 688 P HA -0.204 nan 4.420 nan 0.000 0.217 688 P C 1.067 178.375 177.300 0.013 0.000 1.148 688 P CA 1.065 64.173 63.100 0.014 0.000 0.828 688 P CB 0.241 31.949 31.700 0.012 0.000 0.783 689 E N -0.558 119.650 120.200 0.013 0.000 2.047 689 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 689 E C 1.212 177.819 176.600 0.011 0.000 0.987 689 E CA 1.713 58.120 56.400 0.012 0.000 0.799 689 E CB -0.508 29.199 29.700 0.012 0.000 0.752 689 E HN 0.219 nan 8.360 nan 0.000 0.449 690 G N 1.193 110.002 108.800 0.014 0.000 2.207 690 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.193 690 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.193 690 G C -0.259 174.650 174.900 0.014 0.000 1.050 690 G CA -0.185 44.924 45.100 0.014 0.000 0.780 690 G HN 0.200 nan 8.290 nan 0.000 0.504 691 Q N 1.029 120.840 119.800 0.019 0.000 2.259 691 Q HA 0.401 4.741 4.340 -0.000 0.000 0.246 691 Q C -2.255 173.765 176.000 0.035 0.000 0.920 691 Q CA -1.790 54.025 55.803 0.020 0.000 0.895 691 Q CB 2.014 30.763 28.738 0.019 0.000 1.220 691 Q HN 0.233 nan 8.270 nan 0.000 0.439 692 P HA 0.124 nan 4.420 nan 0.000 0.271 692 P C -0.935 176.449 177.300 0.141 0.000 1.216 692 P CA 0.355 63.504 63.100 0.083 0.000 0.771 692 P CB 0.785 32.483 31.700 -0.003 0.000 0.864 693 L N 2.411 123.769 121.223 0.227 0.000 2.466 693 L HA 0.349 4.689 4.340 -0.000 0.000 0.258 693 L C 0.776 177.759 176.870 0.188 0.000 0.973 693 L CA -1.064 53.877 54.840 0.169 0.000 0.826 693 L CB 2.236 44.339 42.059 0.074 0.000 1.372 693 L HN 0.551 nan 8.230 nan 0.000 0.409 694 C N -0.455 118.859 119.300 0.023 0.000 2.705 694 C HA 0.108 4.568 4.460 -0.000 0.000 0.365 694 C C 1.796 176.691 174.990 -0.159 0.000 1.353 694 C CA -0.301 58.569 59.018 -0.245 0.000 2.339 694 C CB 0.290 27.859 27.740 -0.284 0.000 2.576 694 C HN 1.053 nan 8.230 nan 0.000 0.716 695 N N 0.769 119.331 118.700 -0.230 0.000 2.018 695 N HA -0.189 4.551 4.740 -0.000 0.000 0.196 695 N C 1.951 177.421 175.510 -0.066 0.000 1.043 695 N CA 1.886 54.860 53.050 -0.128 0.000 0.856 695 N CB -0.289 38.111 38.487 -0.144 0.000 1.042 695 N HN 0.889 nan 8.380 nan 0.000 0.423 696 A N 1.041 123.819 122.820 -0.070 0.000 1.849 696 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 696 A C 2.821 180.426 177.584 0.036 0.000 1.202 696 A CA 1.771 53.802 52.037 -0.010 0.000 0.629 696 A CB -1.324 17.660 19.000 -0.027 0.000 0.834 696 A HN 0.649 nan 8.150 nan 0.000 0.447 697 C N -1.099 118.195 119.300 -0.009 0.000 2.398 697 C HA -0.084 4.376 4.460 -0.000 0.000 0.276 697 C C 3.010 178.037 174.990 0.062 0.000 1.222 697 C CA 0.912 59.934 59.018 0.007 0.000 1.746 697 C CB -1.786 25.925 27.740 -0.047 0.000 2.039 697 C HN 0.748 nan 8.230 nan 0.000 0.470 698 G N -0.348 108.473 108.800 0.035 0.000 2.408 698 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 698 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 698 G C 1.487 176.409 174.900 0.038 0.000 1.150 698 G CA 0.836 45.960 45.100 0.041 0.000 0.776 698 G HN 0.455 nan 8.290 nan 0.000 0.542 699 L N -0.230 121.011 121.223 0.029 0.000 2.005 699 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 699 L C 2.432 179.290 176.870 -0.020 0.000 1.072 699 L CA 1.586 56.422 54.840 -0.006 0.000 0.744 699 L CB -0.861 41.191 42.059 -0.011 0.000 0.895 699 L HN 0.207 nan 8.230 nan 0.000 0.433 700 F N -0.270 119.637 119.950 -0.071 0.000 2.065 700 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 700 F C 2.289 178.052 175.800 -0.061 0.000 1.112 700 F CA 2.171 60.139 58.000 -0.054 0.000 1.212 700 F CB -0.660 38.362 39.000 0.038 0.000 0.975 700 F HN 0.223 nan 8.300 nan 0.000 0.476 701 L N 1.149 122.545 121.223 0.288 0.000 2.043 701 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 701 L C 2.328 179.200 176.870 0.004 0.000 1.075 701 L CA 2.144 57.092 54.840 0.179 0.000 0.752 701 L CB -1.335 40.807 42.059 0.139 0.000 0.891 701 L HN 0.291 nan 8.230 nan 0.000 0.432 702 K N -0.750 119.622 120.400 -0.047 0.000 2.097 702 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 702 K C 2.005 178.503 176.600 -0.170 0.000 1.049 702 K CA 1.678 57.914 56.287 -0.085 0.000 0.933 702 K CB -0.105 32.352 32.500 -0.071 0.000 0.717 702 K HN 0.484 nan 8.250 nan 0.000 0.442 703 L N -0.670 120.348 121.223 -0.340 0.000 2.307 703 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 703 L C 1.659 178.199 176.870 -0.550 0.000 1.099 703 L CA 0.443 54.979 54.840 -0.507 0.000 0.816 703 L CB -0.130 41.475 42.059 -0.757 0.000 0.952 703 L HN 0.228 nan 8.230 nan 0.000 0.455 704 H N -1.025 117.856 119.070 -0.315 0.000 3.046 704 H HA 0.290 4.846 4.556 -0.000 0.000 0.262 704 H C 1.695 176.955 175.328 -0.113 0.000 1.044 704 H CA 0.670 56.542 56.048 -0.293 0.000 1.209 704 H CB 1.128 30.519 29.762 -0.617 0.000 1.507 704 H HN 0.283 nan 8.280 nan 0.000 0.507 705 G N 1.047 109.867 108.800 0.032 0.000 2.217 705 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 705 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 705 G C 0.453 175.414 174.900 0.102 0.000 0.990 705 G CA 0.533 45.667 45.100 0.057 0.000 0.627 705 G HN 0.538 nan 8.290 nan 0.000 0.522 706 V N -1.685 118.341 119.914 0.187 0.000 3.141 706 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 706 V C 0.944 177.200 176.094 0.270 0.000 1.157 706 V CA -0.657 61.760 62.300 0.195 0.000 1.041 706 V CB 1.569 33.498 31.823 0.175 0.000 1.071 706 V HN 1.698 nan 8.190 nan 0.000 0.441 707 V N -0.102 119.893 119.914 0.135 0.000 2.740 707 V HA 0.409 4.529 4.120 -0.000 0.000 0.303 707 V C 0.649 176.687 176.094 -0.093 0.000 1.054 707 V CA -0.379 61.953 62.300 0.054 0.000 1.106 707 V CB 0.348 32.168 31.823 -0.005 0.000 0.957 707 V HN 1.110 nan 8.190 nan 0.000 0.486 708 R N 6.383 126.728 120.500 -0.258 0.000 2.446 708 R HA 0.225 4.565 4.340 -0.000 0.000 0.325 708 R C -2.151 173.903 176.300 -0.410 0.000 0.997 708 R CA -1.165 54.518 56.100 -0.695 0.000 1.010 708 R CB 0.281 30.287 30.300 -0.489 0.000 0.946 708 R HN 0.764 nan 8.270 nan 0.000 0.422 709 P HA 0.061 nan 4.420 nan 0.000 0.276 709 P C -0.799 176.400 177.300 -0.168 0.000 1.230 709 P CA 0.124 63.101 63.100 -0.205 0.000 0.776 709 P CB 0.940 32.549 31.700 -0.152 0.000 0.888 710 L N 1.538 122.700 121.223 -0.102 0.000 2.322 710 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 710 L C 1.547 178.393 176.870 -0.040 0.000 1.012 710 L CA -0.837 53.961 54.840 -0.070 0.000 0.815 710 L CB 1.615 43.646 42.059 -0.047 0.000 1.295 710 L HN 0.423 nan 8.230 nan 0.000 0.438 711 S N 0.953 116.636 115.700 -0.028 0.000 2.502 711 S HA 0.447 4.917 4.470 -0.000 0.000 0.251 711 S C 0.215 174.812 174.600 -0.005 0.000 1.254 711 S CA -0.540 57.651 58.200 -0.016 0.000 0.989 711 S CB 0.442 63.635 63.200 -0.012 0.000 1.015 711 S HN 0.521 nan 8.310 nan 0.000 0.529 712 L N 0.000 121.223 121.223 -0.001 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.843 54.840 0.005 0.000 0.813 712 L CB 0.000 42.066 42.059 0.012 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502