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_O 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 0.000 174.547 174.700 -0.255 0.000 1.109 671 T CA 0.000 61.853 62.100 -0.411 0.000 1.349 671 T CB 0.000 68.338 68.868 -0.883 0.000 0.612 672 T N 1.093 115.528 114.554 -0.199 0.000 2.928 672 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 672 T C 0.152 174.959 174.700 0.178 0.000 1.000 672 T CA -0.541 61.638 62.100 0.131 0.000 0.989 672 T CB 0.853 69.818 68.868 0.163 0.000 1.005 672 T HN 1.087 nan 8.240 nan 0.000 0.442 673 C N 5.453 125.004 119.300 0.420 0.000 2.638 673 C HA 0.238 4.698 4.460 -0.000 0.000 0.410 673 C C 2.224 177.240 174.990 0.044 0.000 1.404 673 C CA 0.555 59.755 59.018 0.303 0.000 1.651 673 C CB -1.180 26.717 27.740 0.262 0.000 2.495 673 C HN 1.062 nan 8.230 nan 0.000 0.606 674 T N 4.266 118.821 114.554 0.002 0.000 2.685 674 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 674 T C 1.933 176.370 174.700 -0.438 0.000 1.034 674 T CA 2.338 64.381 62.100 -0.096 0.000 1.149 674 T CB -0.310 68.542 68.868 -0.027 0.000 0.860 674 T HN 0.890 nan 8.240 nan 0.000 0.449 675 N N 0.167 118.641 118.700 -0.376 0.000 2.131 675 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 675 N C 2.240 177.330 175.510 -0.699 0.000 1.055 675 N CA 1.770 54.550 53.050 -0.450 0.000 0.853 675 N CB -0.191 38.177 38.487 -0.198 0.000 1.035 675 N HN 0.554 nan 8.380 nan 0.000 0.440 676 C N -0.925 118.126 119.300 -0.415 0.000 2.697 676 C HA 0.415 4.875 4.460 -0.000 0.000 0.267 676 C C 0.884 175.818 174.990 -0.093 0.000 1.278 676 C CA -0.459 58.410 59.018 -0.248 0.000 1.708 676 C CB -2.098 25.579 27.740 -0.104 0.000 1.860 676 C HN 0.554 nan 8.230 nan 0.000 0.589 677 F N 0.411 120.399 119.950 0.063 0.000 3.006 677 F HA -0.221 4.306 4.527 -0.000 0.000 0.289 677 F C 1.043 176.902 175.800 0.098 0.000 0.772 677 F CA 0.889 58.936 58.000 0.078 0.000 1.162 677 F CB -2.526 36.502 39.000 0.048 0.000 1.382 677 F HN 0.483 nan 8.300 nan 0.000 0.406 678 T N -0.125 114.548 114.554 0.199 0.000 2.802 678 T HA 0.218 4.568 4.350 -0.000 0.000 0.305 678 T C 1.003 175.863 174.700 0.268 0.000 1.053 678 T CA 0.659 62.853 62.100 0.157 0.000 1.058 678 T CB 1.132 70.019 68.868 0.031 0.000 0.988 678 T HN 0.470 nan 8.240 nan 0.000 0.539 679 Q N 0.222 120.154 119.800 0.220 0.000 2.140 679 Q HA 0.178 4.518 4.340 -0.000 0.000 0.227 679 Q C -0.386 175.765 176.000 0.252 0.000 0.798 679 Q CA -0.031 55.976 55.803 0.339 0.000 0.987 679 Q CB 1.194 30.064 28.738 0.221 0.000 1.161 679 Q HN 0.563 nan 8.270 nan 0.000 0.480 680 T N 0.852 115.438 114.554 0.054 0.000 2.864 680 T HA 0.427 4.777 4.350 -0.000 0.000 0.310 680 T C -0.673 173.900 174.700 -0.212 0.000 1.040 680 T CA -0.230 61.846 62.100 -0.042 0.000 0.977 680 T CB 1.688 70.547 68.868 -0.014 0.000 0.976 680 T HN -0.133 nan 8.240 nan 0.000 0.459 681 T N 2.658 116.981 114.554 -0.386 0.000 2.923 681 T HA 0.475 4.825 4.350 -0.000 0.000 0.311 681 T C -1.834 172.630 174.700 -0.394 0.000 1.183 681 T CA -1.505 60.301 62.100 -0.491 0.000 1.020 681 T CB 1.502 69.846 68.868 -0.873 0.000 1.165 681 T HN 0.149 nan 8.240 nan 0.000 0.482 682 P HA 0.189 nan 4.420 nan 0.000 0.220 682 P C -0.441 176.757 177.300 -0.170 0.000 1.148 682 P CA 0.373 63.375 63.100 -0.163 0.000 0.803 682 P CB 0.199 31.832 31.700 -0.112 0.000 0.782 683 L N -2.439 118.633 121.223 -0.252 0.000 2.505 683 L HA 0.496 4.836 4.340 -0.000 0.000 0.259 683 L C -2.035 174.689 176.870 -0.245 0.000 0.952 683 L CA -1.098 53.641 54.840 -0.169 0.000 0.840 683 L CB 1.390 43.409 42.059 -0.067 0.000 1.358 683 L HN -0.173 nan 8.230 nan 0.000 0.409 684 W N 4.718 126.021 121.300 0.005 0.000 2.361 684 W HA 0.714 5.374 4.660 -0.000 0.000 0.309 684 W C 0.260 176.781 176.519 0.003 0.000 1.122 684 W CA -0.342 57.006 57.345 0.005 0.000 1.208 684 W CB 1.437 30.900 29.460 0.006 0.000 1.246 684 W HN 0.340 nan 8.180 nan 0.000 0.490 685 R N 1.927 122.584 120.500 0.261 0.000 2.782 685 R HA 0.721 5.061 4.340 -0.000 0.000 0.258 685 R C -0.490 175.900 176.300 0.149 0.000 1.055 685 R CA -1.292 54.899 56.100 0.152 0.000 1.065 685 R CB 1.554 31.907 30.300 0.089 0.000 1.172 685 R HN 0.473 nan 8.270 nan 0.000 0.510 686 R N 0.370 120.924 120.500 0.090 0.000 2.514 686 R HA 0.289 4.629 4.340 -0.000 0.000 0.296 686 R C -1.004 175.322 176.300 0.045 0.000 1.012 686 R CA -1.118 55.020 56.100 0.064 0.000 0.897 686 R CB 0.777 31.104 30.300 0.046 0.000 1.184 686 R HN 0.632 nan 8.270 nan 0.000 0.440 687 N N 2.614 121.338 118.700 0.040 0.000 2.297 687 N HA 0.078 4.818 4.740 -0.000 0.000 0.232 687 N C -1.908 173.614 175.510 0.021 0.000 1.311 687 N CA -1.415 51.653 53.050 0.029 0.000 0.897 687 N CB 0.030 38.534 38.487 0.027 0.000 1.137 687 N HN 0.307 nan 8.380 nan 0.000 0.449 688 P HA -0.185 nan 4.420 nan 0.000 0.225 688 P C 0.597 177.903 177.300 0.010 0.000 1.141 688 P CA 1.234 64.341 63.100 0.011 0.000 0.774 688 P CB 0.134 31.840 31.700 0.009 0.000 0.760 689 E N -1.697 118.510 120.200 0.012 0.000 2.132 689 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 689 E C 1.298 177.903 176.600 0.009 0.000 0.951 689 E CA 0.994 57.400 56.400 0.010 0.000 0.843 689 E CB 0.106 29.813 29.700 0.011 0.000 0.807 689 E HN 0.150 nan 8.360 nan 0.000 0.467 690 G N 0.687 109.494 108.800 0.011 0.000 2.559 690 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.202 690 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.202 690 G C -0.105 174.798 174.900 0.006 0.000 0.992 690 G CA -0.419 44.686 45.100 0.008 0.000 0.764 690 G HN 0.077 nan 8.290 nan 0.000 0.525 691 Q N 1.287 121.094 119.800 0.011 0.000 2.394 691 Q HA 0.360 4.700 4.340 -0.000 0.000 0.248 691 Q C -2.315 173.699 176.000 0.024 0.000 0.992 691 Q CA -1.366 54.443 55.803 0.009 0.000 0.888 691 Q CB 1.231 29.977 28.738 0.014 0.000 1.257 691 Q HN 0.332 nan 8.270 nan 0.000 0.462 692 P HA 0.266 nan 4.420 nan 0.000 0.281 692 P C -0.839 176.559 177.300 0.164 0.000 1.252 692 P CA 0.001 63.140 63.100 0.064 0.000 0.778 692 P CB 0.719 32.357 31.700 -0.103 0.000 0.895 693 L N 3.622 124.994 121.223 0.248 0.000 2.410 693 L HA 0.363 4.703 4.340 -0.000 0.000 0.270 693 L C 1.002 178.015 176.870 0.238 0.000 0.983 693 L CA -1.091 53.869 54.840 0.200 0.000 0.822 693 L CB 1.990 44.108 42.059 0.099 0.000 1.285 693 L HN 0.530 nan 8.230 nan 0.000 0.409 694 C N 0.242 119.608 119.300 0.110 0.000 2.745 694 C HA 0.072 4.532 4.460 -0.000 0.000 0.387 694 C C 1.938 176.859 174.990 -0.114 0.000 1.312 694 C CA -0.240 58.661 59.018 -0.195 0.000 2.204 694 C CB 0.118 27.687 27.740 -0.285 0.000 2.686 694 C HN 1.035 nan 8.230 nan 0.000 0.705 695 N N 1.575 120.161 118.700 -0.191 0.000 2.069 695 N HA -0.183 4.557 4.740 -0.000 0.000 0.196 695 N C 1.859 177.342 175.510 -0.044 0.000 1.024 695 N CA 2.875 55.864 53.050 -0.100 0.000 0.869 695 N CB -0.482 37.927 38.487 -0.130 0.000 1.035 695 N HN 0.919 nan 8.380 nan 0.000 0.434 696 A N -0.060 122.726 122.820 -0.057 0.000 1.851 696 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 696 A C 2.792 180.404 177.584 0.047 0.000 1.195 696 A CA 1.746 53.779 52.037 -0.007 0.000 0.622 696 A CB -1.325 17.651 19.000 -0.041 0.000 0.831 696 A HN 0.593 nan 8.150 nan 0.000 0.444 697 C N -1.019 118.288 119.300 0.012 0.000 2.413 697 C HA -0.033 4.427 4.460 -0.000 0.000 0.276 697 C C 3.007 178.061 174.990 0.107 0.000 1.236 697 C CA 0.793 59.840 59.018 0.047 0.000 1.735 697 C CB -1.740 25.998 27.740 -0.004 0.000 2.031 697 C HN 0.732 nan 8.230 nan 0.000 0.474 698 G N -0.467 108.374 108.800 0.067 0.000 2.422 698 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 698 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 698 G C 1.609 176.540 174.900 0.051 0.000 1.140 698 G CA 0.372 45.509 45.100 0.062 0.000 0.775 698 G HN 0.543 nan 8.290 nan 0.000 0.545 699 L N -0.813 120.443 121.223 0.055 0.000 2.072 699 L HA 0.121 4.461 4.340 -0.000 0.000 0.205 699 L C 2.531 179.413 176.870 0.020 0.000 1.079 699 L CA 1.075 55.929 54.840 0.024 0.000 0.752 699 L CB -0.292 41.783 42.059 0.027 0.000 0.906 699 L HN 0.290 nan 8.230 nan 0.000 0.436 700 F N 0.524 120.460 119.950 -0.024 0.000 2.095 700 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 700 F C 2.288 178.090 175.800 0.003 0.000 1.104 700 F CA 2.024 60.041 58.000 0.028 0.000 1.232 700 F CB -0.208 38.842 39.000 0.083 0.000 0.987 700 F HN 0.093 nan 8.300 nan 0.000 0.475 701 L N 1.275 122.566 121.223 0.113 0.000 2.017 701 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 701 L C 2.364 179.175 176.870 -0.099 0.000 1.073 701 L CA 2.365 57.218 54.840 0.023 0.000 0.745 701 L CB -1.241 40.870 42.059 0.087 0.000 0.894 701 L HN 0.274 nan 8.230 nan 0.000 0.432 702 K N -0.737 119.607 120.400 -0.093 0.000 2.209 702 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 702 K C 1.885 178.365 176.600 -0.201 0.000 1.048 702 K CA 1.687 57.907 56.287 -0.111 0.000 0.940 702 K CB -0.140 32.315 32.500 -0.074 0.000 0.729 702 K HN 0.519 nan 8.250 nan 0.000 0.451 703 L N -0.712 120.294 121.223 -0.362 0.000 2.298 703 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 703 L C 1.791 178.238 176.870 -0.706 0.000 1.084 703 L CA 0.373 54.870 54.840 -0.571 0.000 0.816 703 L CB -0.118 41.456 42.059 -0.809 0.000 0.967 703 L HN 0.260 nan 8.230 nan 0.000 0.460 704 H N -1.188 117.666 119.070 -0.360 0.000 3.058 704 H HA 0.289 4.845 4.556 -0.000 0.000 0.258 704 H C 1.606 176.801 175.328 -0.222 0.000 1.015 704 H CA 0.843 56.678 56.048 -0.354 0.000 1.210 704 H CB 1.242 30.617 29.762 -0.644 0.000 1.481 704 H HN 0.298 nan 8.280 nan 0.000 0.492 705 G N 1.211 109.946 108.800 -0.109 0.000 2.176 705 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 705 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 705 G C 0.376 175.281 174.900 0.009 0.000 0.986 705 G CA 0.411 45.487 45.100 -0.040 0.000 0.643 705 G HN 0.504 nan 8.290 nan 0.000 0.522 706 V N -1.865 118.076 119.914 0.044 0.000 3.102 706 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 706 V C 0.892 177.135 176.094 0.248 0.000 1.135 706 V CA -0.741 61.635 62.300 0.127 0.000 1.022 706 V CB 1.597 33.508 31.823 0.147 0.000 1.056 706 V HN 1.654 nan 8.190 nan 0.000 0.436 707 V N -0.006 120.025 119.914 0.196 0.000 2.637 707 V HA 0.445 4.565 4.120 -0.000 0.000 0.296 707 V C 0.616 176.833 176.094 0.205 0.000 1.046 707 V CA -0.411 61.999 62.300 0.184 0.000 1.066 707 V CB 0.563 32.427 31.823 0.069 0.000 0.968 707 V HN 1.147 nan 8.190 nan 0.000 0.483 708 R N 6.807 127.360 120.500 0.088 0.000 2.473 708 R HA 0.224 4.564 4.340 -0.000 0.000 0.315 708 R C -2.046 174.069 176.300 -0.308 0.000 0.972 708 R CA -0.986 54.822 56.100 -0.487 0.000 1.047 708 R CB 0.311 30.299 30.300 -0.520 0.000 0.932 708 R HN 0.797 nan 8.270 nan 0.000 0.411 709 P HA 0.089 nan 4.420 nan 0.000 0.272 709 P C -0.860 176.340 177.300 -0.167 0.000 1.240 709 P CA -0.050 62.956 63.100 -0.157 0.000 0.791 709 P CB 0.936 32.573 31.700 -0.106 0.000 0.978 710 L N -0.019 121.147 121.223 -0.095 0.000 2.393 710 L HA 0.343 4.683 4.340 -0.000 0.000 0.260 710 L C 0.872 177.718 176.870 -0.039 0.000 1.002 710 L CA -0.927 53.868 54.840 -0.074 0.000 0.818 710 L CB 2.054 44.081 42.059 -0.053 0.000 1.369 710 L HN 0.395 nan 8.230 nan 0.000 0.412 711 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 58.190 58.200 -0.017 0.000 0.000 711 S CB 0.000 63.191 63.200 -0.015 0.000 0.000 711 S HN 0.000 nan 8.310 nan 0.000 0.000