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_L 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 0.000 174.440 174.700 -0.433 0.000 1.109 671 T CA 0.000 61.680 62.100 -0.700 0.000 1.349 671 T CB 0.000 68.611 68.868 -0.428 0.000 0.612 672 T N 0.045 114.468 114.554 -0.218 0.000 2.991 672 T HA 0.608 4.958 4.350 -0.000 0.000 0.303 672 T C -0.118 174.789 174.700 0.344 0.000 1.015 672 T CA -0.508 61.712 62.100 0.200 0.000 1.007 672 T CB 1.086 70.009 68.868 0.093 0.000 1.034 672 T HN 1.012 nan 8.240 nan 0.000 0.446 673 C N 3.404 123.044 119.300 0.567 0.000 2.611 673 C HA 0.246 4.706 4.460 -0.000 0.000 0.416 673 C C 2.180 177.398 174.990 0.380 0.000 1.366 673 C CA 0.566 59.850 59.018 0.444 0.000 1.761 673 C CB -0.710 27.198 27.740 0.280 0.000 2.619 673 C HN 1.042 nan 8.230 nan 0.000 0.606 674 T N 4.199 118.927 114.554 0.289 0.000 2.995 674 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 674 T C 1.473 176.343 174.700 0.282 0.000 1.091 674 T CA 1.726 63.999 62.100 0.290 0.000 1.128 674 T CB -0.239 68.736 68.868 0.178 0.000 0.891 674 T HN 0.841 nan 8.240 nan 0.000 0.492 675 N N 0.725 119.495 118.700 0.117 0.000 2.433 675 N HA -0.030 4.710 4.740 -0.000 0.000 0.213 675 N C 2.018 177.276 175.510 -0.420 0.000 1.032 675 N CA 1.185 54.170 53.050 -0.107 0.000 1.047 675 N CB -0.498 37.949 38.487 -0.068 0.000 1.293 675 N HN 0.443 nan 8.380 nan 0.000 0.524 676 C N -0.846 118.307 119.300 -0.245 0.000 2.500 676 C HA 0.377 4.837 4.460 -0.000 0.000 0.273 676 C C 0.916 175.819 174.990 -0.145 0.000 1.428 676 C CA -0.341 58.507 59.018 -0.283 0.000 1.766 676 C CB -2.096 25.563 27.740 -0.134 0.000 1.817 676 C HN 0.601 nan 8.230 nan 0.000 0.543 677 F N -0.205 119.772 119.950 0.045 0.000 2.840 677 F HA -0.219 4.308 4.527 -0.000 0.000 0.310 677 F C 0.965 176.816 175.800 0.086 0.000 0.688 677 F CA 0.423 58.462 58.000 0.066 0.000 1.286 677 F CB -2.294 36.730 39.000 0.040 0.000 1.612 677 F HN 0.433 nan 8.300 nan 0.000 0.335 678 T N 0.719 115.416 114.554 0.237 0.000 2.918 678 T HA 0.210 4.560 4.350 -0.000 0.000 0.302 678 T C 0.887 175.752 174.700 0.276 0.000 1.045 678 T CA 0.431 62.629 62.100 0.165 0.000 1.114 678 T CB 1.216 70.104 68.868 0.033 0.000 0.965 678 T HN 0.423 nan 8.240 nan 0.000 0.540 679 Q N 1.616 121.568 119.800 0.252 0.000 2.217 679 Q HA 0.179 4.519 4.340 -0.000 0.000 0.217 679 Q C -0.196 176.004 176.000 0.333 0.000 0.844 679 Q CA -0.044 56.002 55.803 0.405 0.000 0.957 679 Q CB 0.955 29.836 28.738 0.238 0.000 1.127 679 Q HN 0.531 nan 8.270 nan 0.000 0.503 680 T N 0.966 115.585 114.554 0.109 0.000 2.842 680 T HA 0.453 4.803 4.350 -0.000 0.000 0.308 680 T C -0.595 174.003 174.700 -0.169 0.000 1.041 680 T CA -0.264 61.841 62.100 0.009 0.000 0.964 680 T CB 1.563 70.439 68.868 0.013 0.000 0.972 680 T HN -0.094 nan 8.240 nan 0.000 0.460 681 T N 2.718 117.085 114.554 -0.312 0.000 2.885 681 T HA 0.489 4.839 4.350 -0.000 0.000 0.322 681 T C -1.863 172.624 174.700 -0.356 0.000 1.387 681 T CA -1.303 60.534 62.100 -0.439 0.000 1.041 681 T CB 1.811 70.202 68.868 -0.794 0.000 1.287 681 T HN 0.248 nan 8.240 nan 0.000 0.491 682 P HA 0.278 nan 4.420 nan 0.000 0.241 682 P C -0.290 176.930 177.300 -0.134 0.000 1.191 682 P CA 0.147 63.164 63.100 -0.138 0.000 0.771 682 P CB 0.265 31.910 31.700 -0.091 0.000 0.929 683 L N -0.950 120.129 121.223 -0.240 0.000 2.641 683 L HA 0.417 4.757 4.340 -0.000 0.000 0.261 683 L C -2.122 174.612 176.870 -0.227 0.000 0.926 683 L CA -0.921 53.836 54.840 -0.140 0.000 0.917 683 L CB 1.159 43.182 42.059 -0.059 0.000 1.361 683 L HN -0.217 nan 8.230 nan 0.000 0.417 684 W N 5.411 126.723 121.300 0.019 0.000 2.367 684 W HA 0.560 5.220 4.660 -0.000 0.000 0.329 684 W C 0.401 176.933 176.519 0.022 0.000 1.066 684 W CA -0.308 57.050 57.345 0.022 0.000 1.435 684 W CB 0.749 30.222 29.460 0.021 0.000 1.296 684 W HN 0.264 nan 8.180 nan 0.000 0.401 685 R N 2.670 123.277 120.500 0.180 0.000 2.267 685 R HA 0.232 4.572 4.340 -0.000 0.000 0.319 685 R C 0.361 176.753 176.300 0.154 0.000 1.067 685 R CA -0.614 55.564 56.100 0.130 0.000 0.936 685 R CB 0.748 31.093 30.300 0.075 0.000 1.006 685 R HN 0.313 nan 8.270 nan 0.000 0.452 686 R N 4.092 124.666 120.500 0.123 0.000 2.196 686 R HA 0.026 4.366 4.340 -0.000 0.000 0.340 686 R C 0.122 176.467 176.300 0.076 0.000 1.043 686 R CA -0.598 55.563 56.100 0.102 0.000 0.883 686 R CB 0.334 30.682 30.300 0.079 0.000 1.078 686 R HN 0.682 nan 8.270 nan 0.000 0.462 687 N N 4.789 123.536 118.700 0.078 0.000 2.273 687 N HA -0.066 4.674 4.740 -0.000 0.000 0.227 687 N C -1.870 173.668 175.510 0.048 0.000 1.292 687 N CA -0.797 52.291 53.050 0.063 0.000 0.875 687 N CB 0.123 38.650 38.487 0.067 0.000 1.105 687 N HN 0.347 nan 8.380 nan 0.000 0.434 688 P HA -0.159 nan 4.420 nan 0.000 0.223 688 P C 0.836 178.153 177.300 0.028 0.000 1.140 688 P CA 1.396 64.514 63.100 0.030 0.000 0.783 688 P CB 0.224 31.940 31.700 0.026 0.000 0.759 689 E N -1.474 118.745 120.200 0.031 0.000 2.205 689 E HA 0.239 4.589 4.350 -0.000 0.000 0.219 689 E C 0.968 177.583 176.600 0.025 0.000 0.948 689 E CA 0.657 57.073 56.400 0.027 0.000 0.993 689 E CB -0.061 29.656 29.700 0.028 0.000 1.441 689 E HN 0.048 nan 8.360 nan 0.000 0.511 690 G N 1.021 109.838 108.800 0.028 0.000 5.540 690 G HA2 0.120 4.080 3.960 -0.000 0.000 0.197 690 G HA3 0.120 4.080 3.960 -0.000 0.000 0.197 690 G C -0.899 174.016 174.900 0.025 0.000 0.747 690 G CA -0.440 44.674 45.100 0.023 0.000 0.706 690 G HN 0.133 nan 8.290 nan 0.000 0.292 691 Q N 0.740 120.565 119.800 0.040 0.000 2.297 691 Q HA 0.517 4.857 4.340 -0.000 0.000 0.268 691 Q C -2.704 173.341 176.000 0.074 0.000 1.045 691 Q CA -2.195 53.638 55.803 0.050 0.000 0.861 691 Q CB 2.956 31.731 28.738 0.061 0.000 1.344 691 Q HN 0.128 nan 8.270 nan 0.000 0.452 692 P HA 0.303 nan 4.420 nan 0.000 0.293 692 P C -1.174 176.276 177.300 0.249 0.000 1.300 692 P CA -0.105 63.084 63.100 0.149 0.000 0.792 692 P CB 0.854 32.580 31.700 0.044 0.000 0.925 693 L N 3.474 124.876 121.223 0.297 0.000 2.408 693 L HA 0.396 4.736 4.340 -0.000 0.000 0.268 693 L C 1.257 178.265 176.870 0.229 0.000 0.986 693 L CA -1.043 53.942 54.840 0.242 0.000 0.820 693 L CB 2.124 44.269 42.059 0.143 0.000 1.303 693 L HN 0.530 nan 8.230 nan 0.000 0.411 694 C N 0.436 119.770 119.300 0.058 0.000 2.832 694 C HA 0.087 4.547 4.460 -0.000 0.000 0.299 694 C C 1.905 176.802 174.990 -0.156 0.000 1.440 694 C CA -0.014 58.835 59.018 -0.283 0.000 2.191 694 C CB 0.055 27.580 27.740 -0.359 0.000 2.243 694 C HN 1.034 nan 8.230 nan 0.000 0.720 695 N N 0.765 119.329 118.700 -0.227 0.000 2.084 695 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 695 N C 1.858 177.339 175.510 -0.048 0.000 1.030 695 N CA 2.425 55.407 53.050 -0.113 0.000 0.849 695 N CB -0.493 37.916 38.487 -0.130 0.000 1.012 695 N HN 0.868 nan 8.380 nan 0.000 0.423 696 A N 0.236 123.021 122.820 -0.058 0.000 1.851 696 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 696 A C 2.733 180.350 177.584 0.055 0.000 1.195 696 A CA 1.695 53.732 52.037 0.000 0.000 0.622 696 A CB -1.363 17.620 19.000 -0.028 0.000 0.831 696 A HN 0.588 nan 8.150 nan 0.000 0.444 697 C N -1.017 118.294 119.300 0.018 0.000 2.388 697 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 697 C C 3.055 178.117 174.990 0.120 0.000 1.210 697 C CA 0.857 59.906 59.018 0.052 0.000 1.743 697 C CB -1.801 25.947 27.740 0.013 0.000 2.047 697 C HN 0.728 nan 8.230 nan 0.000 0.458 698 G N -0.190 108.660 108.800 0.083 0.000 2.469 698 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 698 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 698 G C 1.623 176.573 174.900 0.083 0.000 1.150 698 G CA 0.982 46.133 45.100 0.085 0.000 0.763 698 G HN 0.571 nan 8.290 nan 0.000 0.561 699 L N -0.970 120.299 121.223 0.076 0.000 2.017 699 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 699 L C 2.538 179.455 176.870 0.077 0.000 1.073 699 L CA 1.418 56.290 54.840 0.054 0.000 0.745 699 L CB -0.269 41.816 42.059 0.044 0.000 0.894 699 L HN 0.269 nan 8.230 nan 0.000 0.432 700 F N 0.036 119.999 119.950 0.022 0.000 2.026 700 F HA -0.343 4.184 4.527 0.000 0.000 0.296 700 F C 2.238 178.080 175.800 0.071 0.000 1.133 700 F CA 2.185 60.238 58.000 0.089 0.000 1.188 700 F CB -0.476 38.576 39.000 0.086 0.000 0.968 700 F HN 0.064 nan 8.300 nan 0.000 0.476 701 L N 1.353 122.751 121.223 0.291 0.000 1.997 701 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 701 L C 2.555 179.420 176.870 -0.008 0.000 1.074 701 L CA 2.361 57.292 54.840 0.150 0.000 0.763 701 L CB -1.028 41.128 42.059 0.161 0.000 0.890 701 L HN 0.214 nan 8.230 nan 0.000 0.434 702 K N -0.349 120.044 120.400 -0.013 0.000 2.211 702 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 702 K C 1.869 178.387 176.600 -0.137 0.000 1.047 702 K CA 1.943 58.198 56.287 -0.053 0.000 0.935 702 K CB -0.206 32.275 32.500 -0.030 0.000 0.728 702 K HN 0.531 nan 8.250 nan 0.000 0.452 703 L N -1.056 120.013 121.223 -0.257 0.000 2.316 703 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 703 L C 2.062 178.577 176.870 -0.590 0.000 1.070 703 L CA 0.313 54.883 54.840 -0.450 0.000 0.820 703 L CB -0.193 41.480 42.059 -0.642 0.000 0.992 703 L HN 0.169 nan 8.230 nan 0.000 0.466 704 H N -0.959 117.910 119.070 -0.335 0.000 2.654 704 H HA 0.258 4.814 4.556 0.000 0.000 0.264 704 H C 1.645 176.854 175.328 -0.199 0.000 0.954 704 H CA 0.944 56.785 56.048 -0.345 0.000 1.199 704 H CB 1.258 30.617 29.762 -0.672 0.000 1.446 704 H HN 0.383 nan 8.280 nan 0.000 0.516 705 G N 1.001 109.767 108.800 -0.057 0.000 2.279 705 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.223 705 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.223 705 G C 0.458 175.393 174.900 0.058 0.000 1.015 705 G CA 0.332 45.433 45.100 0.002 0.000 0.621 705 G HN 0.464 nan 8.290 nan 0.000 0.506 706 V N -0.466 119.518 119.914 0.117 0.000 2.960 706 V HA 0.908 5.028 4.120 -0.000 0.000 0.315 706 V C 1.128 177.416 176.094 0.324 0.000 1.087 706 V CA -0.605 61.806 62.300 0.184 0.000 0.982 706 V CB 1.572 33.503 31.823 0.179 0.000 1.039 706 V HN 1.731 nan 8.190 nan 0.000 0.437 707 V N 0.881 120.919 119.914 0.208 0.000 2.999 707 V HA 0.364 4.484 4.120 -0.000 0.000 0.307 707 V C 0.673 176.815 176.094 0.080 0.000 1.084 707 V CA -0.425 61.973 62.300 0.164 0.000 1.155 707 V CB 0.240 32.096 31.823 0.054 0.000 0.975 707 V HN 1.140 nan 8.190 nan 0.000 0.490 708 R N 5.288 125.674 120.500 -0.190 0.000 2.484 708 R HA 0.282 4.622 4.340 -0.000 0.000 0.293 708 R C -2.152 173.848 176.300 -0.501 0.000 1.023 708 R CA -1.219 54.335 56.100 -0.909 0.000 1.037 708 R CB 0.493 30.326 30.300 -0.779 0.000 0.951 708 R HN 0.787 nan 8.270 nan 0.000 0.418 709 P HA 0.108 nan 4.420 nan 0.000 0.275 709 P C -0.881 176.277 177.300 -0.237 0.000 1.228 709 P CA -0.006 62.941 63.100 -0.253 0.000 0.786 709 P CB 0.995 32.591 31.700 -0.174 0.000 0.927 710 L N 1.213 122.332 121.223 -0.173 0.000 2.323 710 L HA 0.376 4.716 4.340 -0.000 0.000 0.265 710 L C 1.468 178.273 176.870 -0.107 0.000 1.012 710 L CA -0.799 53.950 54.840 -0.152 0.000 0.820 710 L CB 1.889 43.846 42.059 -0.171 0.000 1.334 710 L HN 0.460 nan 8.230 nan 0.000 0.427 711 S N 1.264 116.911 115.700 -0.089 0.000 2.502 711 S HA 0.480 4.950 4.470 -0.000 0.000 0.251 711 S C 0.410 174.979 174.600 -0.052 0.000 1.254 711 S CA -0.640 57.522 58.200 -0.063 0.000 0.989 711 S CB 0.216 63.385 63.200 -0.052 0.000 1.015 711 S HN 0.516 nan 8.310 nan 0.000 0.529 712 L N 0.000 121.201 121.223 -0.037 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 712 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502