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 2vut_1_K DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL S 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 0.000 174.456 174.700 -0.406 0.000 1.109 671 T CA 0.000 61.826 62.100 -0.457 0.000 1.349 671 T CB 0.000 68.299 68.868 -0.948 0.000 0.612 672 T N -0.583 113.802 114.554 -0.282 0.000 2.912 672 T HA 0.582 4.932 4.350 -0.000 0.000 0.299 672 T C 0.307 175.067 174.700 0.101 0.000 1.052 672 T CA -0.842 61.284 62.100 0.044 0.000 0.996 672 T CB 1.376 70.323 68.868 0.131 0.000 1.070 672 T HN 1.320 nan 8.240 nan 0.000 0.465 673 C N 3.746 123.262 119.300 0.359 0.000 2.590 673 C HA 0.238 4.698 4.460 -0.000 0.000 0.411 673 C C 2.175 177.226 174.990 0.101 0.000 1.420 673 C CA 0.642 59.825 59.018 0.275 0.000 1.643 673 C CB -1.092 26.788 27.740 0.233 0.000 2.528 673 C HN 1.041 nan 8.230 nan 0.000 0.606 674 T N 4.338 118.921 114.554 0.047 0.000 2.833 674 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 674 T C 1.833 176.410 174.700 -0.205 0.000 1.054 674 T CA 2.006 64.111 62.100 0.008 0.000 1.135 674 T CB -0.303 68.575 68.868 0.016 0.000 0.869 674 T HN 0.895 nan 8.240 nan 0.000 0.466 675 N N 0.314 118.857 118.700 -0.263 0.000 2.187 675 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 675 N C 2.193 177.233 175.510 -0.783 0.000 1.052 675 N CA 1.578 54.383 53.050 -0.408 0.000 0.863 675 N CB -0.087 38.273 38.487 -0.212 0.000 1.041 675 N HN 0.524 nan 8.380 nan 0.000 0.447 676 C N -0.990 118.006 119.300 -0.506 0.000 2.618 676 C HA 0.389 4.849 4.460 -0.000 0.000 0.264 676 C C 0.409 175.233 174.990 -0.277 0.000 1.334 676 C CA -0.579 58.189 59.018 -0.417 0.000 1.731 676 C CB -1.810 25.832 27.740 -0.163 0.000 1.852 676 C HN 0.563 nan 8.230 nan 0.000 0.566 677 F N 0.468 120.452 119.950 0.057 0.000 3.018 677 F HA -0.136 4.391 4.527 -0.000 0.000 0.287 677 F C 0.680 176.532 175.800 0.086 0.000 0.813 677 F CA 0.999 59.038 58.000 0.065 0.000 1.209 677 F CB -2.823 36.200 39.000 0.038 0.000 1.321 677 F HN 0.466 nan 8.300 nan 0.000 0.477 678 T N -0.257 114.426 114.554 0.215 0.000 2.904 678 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 678 T C 0.992 175.860 174.700 0.281 0.000 1.018 678 T CA 0.103 62.309 62.100 0.178 0.000 1.075 678 T CB 1.382 70.293 68.868 0.072 0.000 0.986 678 T HN 0.437 nan 8.240 nan 0.000 0.523 679 Q N 1.236 121.175 119.800 0.233 0.000 2.189 679 Q HA 0.175 4.515 4.340 -0.000 0.000 0.223 679 Q C -0.235 175.908 176.000 0.237 0.000 0.828 679 Q CA 0.057 56.059 55.803 0.331 0.000 0.967 679 Q CB 1.062 29.929 28.738 0.214 0.000 1.139 679 Q HN 0.543 nan 8.270 nan 0.000 0.497 680 T N 0.931 115.528 114.554 0.071 0.000 2.821 680 T HA 0.406 4.756 4.350 -0.000 0.000 0.307 680 T C -0.615 173.977 174.700 -0.180 0.000 1.034 680 T CA -0.140 61.940 62.100 -0.034 0.000 0.953 680 T CB 1.479 70.341 68.868 -0.011 0.000 0.968 680 T HN -0.102 nan 8.240 nan 0.000 0.462 681 T N 2.908 117.251 114.554 -0.351 0.000 2.932 681 T HA 0.461 4.811 4.350 -0.000 0.000 0.318 681 T C -1.777 172.666 174.700 -0.428 0.000 1.265 681 T CA -1.370 60.458 62.100 -0.454 0.000 1.036 681 T CB 1.718 70.139 68.868 -0.745 0.000 1.209 681 T HN 0.243 nan 8.240 nan 0.000 0.484 682 P HA 0.225 nan 4.420 nan 0.000 0.230 682 P C -0.193 176.977 177.300 -0.217 0.000 1.158 682 P CA 0.244 63.224 63.100 -0.200 0.000 0.769 682 P CB 0.213 31.837 31.700 -0.128 0.000 0.807 683 L N -1.393 119.633 121.223 -0.327 0.000 2.666 683 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 683 L C -1.958 174.745 176.870 -0.279 0.000 0.919 683 L CA -1.037 53.661 54.840 -0.237 0.000 0.927 683 L CB 0.967 42.967 42.059 -0.097 0.000 1.423 683 L HN -0.190 nan 8.230 nan 0.000 0.426 684 W N 5.189 126.493 121.300 0.006 0.000 2.315 684 W HA 0.719 5.379 4.660 -0.000 0.000 0.316 684 W C 0.685 177.206 176.519 0.005 0.000 1.211 684 W CA -0.327 57.022 57.345 0.006 0.000 1.201 684 W CB 1.253 30.717 29.460 0.008 0.000 1.184 684 W HN 0.436 nan 8.180 nan 0.000 0.544 685 R N 1.137 121.802 120.500 0.276 0.000 3.173 685 R HA 0.735 5.075 4.340 -0.000 0.000 0.225 685 R C -0.773 175.614 176.300 0.144 0.000 1.587 685 R CA -1.343 54.849 56.100 0.155 0.000 1.033 685 R CB 1.433 31.792 30.300 0.098 0.000 1.804 685 R HN 0.512 nan 8.270 nan 0.000 0.526 686 R N 0.397 120.951 120.500 0.090 0.000 2.725 686 R HA 0.214 4.554 4.340 -0.000 0.000 0.276 686 R C -1.370 174.957 176.300 0.045 0.000 1.189 686 R CA -0.799 55.340 56.100 0.065 0.000 1.083 686 R CB 0.405 30.734 30.300 0.048 0.000 1.262 686 R HN 0.426 nan 8.270 nan 0.000 0.415 687 N N 3.341 122.066 118.700 0.041 0.000 2.395 687 N HA 0.013 4.753 4.740 -0.000 0.000 0.246 687 N C -1.489 174.035 175.510 0.023 0.000 1.246 687 N CA -0.965 52.103 53.050 0.031 0.000 0.879 687 N CB 0.960 39.463 38.487 0.027 0.000 1.098 687 N HN 0.402 nan 8.380 nan 0.000 0.444 688 P HA -0.163 nan 4.420 nan 0.000 0.219 688 P C 0.396 177.704 177.300 0.012 0.000 1.145 688 P CA 1.209 64.318 63.100 0.015 0.000 0.813 688 P CB 0.144 31.852 31.700 0.013 0.000 0.771 689 E N -0.982 119.225 120.200 0.013 0.000 2.416 689 E HA 0.055 4.405 4.350 -0.000 0.000 0.189 689 E C 1.177 177.781 176.600 0.007 0.000 1.091 689 E CA 0.366 56.772 56.400 0.010 0.000 0.889 689 E CB -0.987 28.719 29.700 0.011 0.000 1.015 689 E HN 0.149 nan 8.360 nan 0.000 0.479 690 G N 1.084 109.889 108.800 0.008 0.000 2.220 690 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.269 690 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.269 690 G C 0.198 175.098 174.900 -0.000 0.000 0.977 690 G CA 0.533 45.635 45.100 0.004 0.000 0.634 690 G HN 0.432 nan 8.290 nan 0.000 0.539 691 Q N 1.478 121.281 119.800 0.005 0.000 2.364 691 Q HA 0.339 4.679 4.340 -0.000 0.000 0.267 691 Q C -2.123 173.884 176.000 0.012 0.000 0.999 691 Q CA -0.975 54.830 55.803 0.004 0.000 0.886 691 Q CB 0.964 29.709 28.738 0.012 0.000 1.243 691 Q HN 0.340 nan 8.270 nan 0.000 0.415 692 P HA 0.212 nan 4.420 nan 0.000 0.286 692 P C -1.062 176.303 177.300 0.109 0.000 1.269 692 P CA 0.042 63.153 63.100 0.017 0.000 0.787 692 P CB 0.834 32.452 31.700 -0.137 0.000 0.920 693 L N 3.185 124.532 121.223 0.206 0.000 2.388 693 L HA 0.445 4.785 4.340 -0.000 0.000 0.264 693 L C 0.978 178.037 176.870 0.315 0.000 0.998 693 L CA -1.065 53.902 54.840 0.212 0.000 0.817 693 L CB 2.103 44.229 42.059 0.111 0.000 1.338 693 L HN 0.521 nan 8.230 nan 0.000 0.414 694 C N -0.298 119.129 119.300 0.212 0.000 2.639 694 C HA 0.177 4.637 4.460 -0.000 0.000 0.360 694 C C 1.830 176.796 174.990 -0.039 0.000 1.351 694 C CA -0.401 58.604 59.018 -0.021 0.000 2.408 694 C CB 0.286 27.956 27.740 -0.117 0.000 2.517 694 C HN 1.000 nan 8.230 nan 0.000 0.696 695 N N 1.275 119.894 118.700 -0.136 0.000 2.036 695 N HA -0.146 4.594 4.740 -0.000 0.000 0.195 695 N C 1.875 177.371 175.510 -0.023 0.000 1.037 695 N CA 2.746 55.751 53.050 -0.075 0.000 0.855 695 N CB -0.516 37.903 38.487 -0.113 0.000 1.033 695 N HN 0.905 nan 8.380 nan 0.000 0.423 696 A N 0.125 122.927 122.820 -0.030 0.000 1.841 696 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 696 A C 2.789 180.413 177.584 0.066 0.000 1.199 696 A CA 1.838 53.887 52.037 0.019 0.000 0.621 696 A CB -1.399 17.597 19.000 -0.006 0.000 0.835 696 A HN 0.593 nan 8.150 nan 0.000 0.445 697 C N -1.000 118.315 119.300 0.026 0.000 2.393 697 C HA -0.076 4.384 4.460 -0.000 0.000 0.276 697 C C 3.033 178.080 174.990 0.096 0.000 1.215 697 C CA 0.844 59.884 59.018 0.036 0.000 1.743 697 C CB -1.828 25.904 27.740 -0.013 0.000 2.044 697 C HN 0.749 nan 8.230 nan 0.000 0.464 698 G N 0.018 108.861 108.800 0.072 0.000 2.446 698 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 698 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 698 G C 1.504 176.443 174.900 0.064 0.000 1.168 698 G CA 1.123 46.264 45.100 0.070 0.000 0.771 698 G HN 0.470 nan 8.290 nan 0.000 0.551 699 L N -0.377 120.880 121.223 0.055 0.000 2.017 699 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 699 L C 2.465 179.342 176.870 0.011 0.000 1.073 699 L CA 1.711 56.562 54.840 0.018 0.000 0.745 699 L CB -0.763 41.303 42.059 0.012 0.000 0.894 699 L HN 0.214 nan 8.230 nan 0.000 0.432 700 F N -0.533 119.393 119.950 -0.039 0.000 2.065 700 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 700 F C 2.272 178.057 175.800 -0.025 0.000 1.112 700 F CA 2.131 60.126 58.000 -0.009 0.000 1.212 700 F CB -0.520 38.514 39.000 0.056 0.000 0.975 700 F HN 0.208 nan 8.300 nan 0.000 0.476 701 L N 1.149 122.531 121.223 0.264 0.000 2.013 701 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 701 L C 2.475 179.347 176.870 0.003 0.000 1.073 701 L CA 2.386 57.321 54.840 0.159 0.000 0.753 701 L CB -1.151 40.984 42.059 0.127 0.000 0.890 701 L HN 0.269 nan 8.230 nan 0.000 0.432 702 K N -0.790 119.590 120.400 -0.032 0.000 2.103 702 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 702 K C 1.998 178.501 176.600 -0.162 0.000 1.048 702 K CA 1.915 58.158 56.287 -0.074 0.000 0.930 702 K CB -0.194 32.272 32.500 -0.058 0.000 0.716 702 K HN 0.478 nan 8.250 nan 0.000 0.444 703 L N -0.629 120.403 121.223 -0.318 0.000 2.162 703 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 703 L C 1.897 178.409 176.870 -0.597 0.000 1.086 703 L CA 0.580 55.102 54.840 -0.529 0.000 0.778 703 L CB -0.229 41.326 42.059 -0.839 0.000 0.928 703 L HN 0.274 nan 8.230 nan 0.000 0.446 704 H N -1.192 117.698 119.070 -0.299 0.000 2.874 704 H HA 0.282 4.838 4.556 -0.000 0.000 0.264 704 H C 1.680 176.934 175.328 -0.122 0.000 1.007 704 H CA 0.780 56.657 56.048 -0.284 0.000 1.207 704 H CB 1.183 30.597 29.762 -0.580 0.000 1.487 704 H HN 0.332 nan 8.280 nan 0.000 0.505 705 G N 1.067 109.876 108.800 0.015 0.000 2.258 705 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.233 705 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.233 705 G C 0.499 175.456 174.900 0.094 0.000 1.006 705 G CA 0.439 45.567 45.100 0.047 0.000 0.620 705 G HN 0.502 nan 8.290 nan 0.000 0.511 706 V N -0.732 119.286 119.914 0.173 0.000 3.019 706 V HA 0.912 5.032 4.120 -0.000 0.000 0.317 706 V C 1.075 177.336 176.094 0.279 0.000 1.094 706 V CA -0.588 61.829 62.300 0.195 0.000 1.000 706 V CB 1.629 33.561 31.823 0.183 0.000 1.060 706 V HN 1.687 nan 8.190 nan 0.000 0.443 707 V N 0.501 120.502 119.914 0.146 0.000 2.740 707 V HA 0.423 4.543 4.120 -0.000 0.000 0.303 707 V C 0.609 176.673 176.094 -0.050 0.000 1.054 707 V CA -0.474 61.870 62.300 0.073 0.000 1.106 707 V CB 0.440 32.261 31.823 -0.003 0.000 0.957 707 V HN 1.157 nan 8.190 nan 0.000 0.486 708 R N 6.259 126.611 120.500 -0.247 0.000 2.458 708 R HA 0.268 4.608 4.340 -0.000 0.000 0.303 708 R C -2.196 173.834 176.300 -0.451 0.000 1.013 708 R CA -1.191 54.428 56.100 -0.803 0.000 1.026 708 R CB 0.450 30.339 30.300 -0.685 0.000 0.948 708 R HN 0.787 nan 8.270 nan 0.000 0.417 709 P HA 0.094 nan 4.420 nan 0.000 0.276 709 P C -0.897 176.290 177.300 -0.188 0.000 1.230 709 P CA 0.035 63.003 63.100 -0.219 0.000 0.776 709 P CB 0.985 32.594 31.700 -0.152 0.000 0.888 710 L N 1.639 122.788 121.223 -0.124 0.000 2.319 710 L HA 0.478 4.818 4.340 -0.000 0.000 0.267 710 L C 1.200 178.040 176.870 -0.049 0.000 1.011 710 L CA -0.870 53.916 54.840 -0.089 0.000 0.818 710 L CB 1.793 43.806 42.059 -0.077 0.000 1.316 710 L HN 0.419 nan 8.230 nan 0.000 0.432 711 S N 0.000 115.681 115.700 -0.032 0.000 0.000 711 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 711 S CA 0.000 58.191 58.200 -0.016 0.000 0.000 711 S CB 0.000 63.192 63.200 -0.013 0.000 0.000 711 S HN 0.000 nan 8.310 nan 0.000 0.000