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 2vuu_1_J 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 0.000 174.556 174.700 -0.240 0.000 1.109 671 T CA 0.000 61.799 62.100 -0.502 0.000 1.349 671 T CB 0.000 68.033 68.868 -1.392 0.000 0.612 672 T N 0.549 114.955 114.554 -0.247 0.000 2.977 672 T HA 0.432 4.782 4.350 -0.000 0.000 0.345 672 T C -1.296 173.574 174.700 0.284 0.000 1.562 672 T CA -0.604 61.599 62.100 0.171 0.000 1.090 672 T CB 1.549 70.495 68.868 0.131 0.000 1.383 672 T HN 0.989 nan 8.240 nan 0.000 0.484 673 C N 2.820 122.358 119.300 0.397 0.000 2.325 673 C HA 0.427 4.887 4.460 -0.000 0.000 0.347 673 C C 2.178 177.188 174.990 0.033 0.000 1.263 673 C CA 0.059 59.240 59.018 0.273 0.000 1.806 673 C CB -0.921 26.913 27.740 0.156 0.000 2.405 673 C HN 1.028 nan 8.230 nan 0.000 0.537 674 T N 3.730 118.295 114.554 0.019 0.000 2.802 674 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 674 T C 1.687 176.179 174.700 -0.346 0.000 1.062 674 T CA 2.262 64.326 62.100 -0.061 0.000 1.133 674 T CB -0.312 68.554 68.868 -0.004 0.000 0.852 674 T HN 0.900 nan 8.240 nan 0.000 0.485 675 N N -0.121 118.341 118.700 -0.397 0.000 2.319 675 N HA -0.065 4.675 4.740 -0.000 0.000 0.189 675 N C 2.049 177.050 175.510 -0.849 0.000 1.042 675 N CA 1.262 54.004 53.050 -0.513 0.000 0.879 675 N CB 0.071 38.403 38.487 -0.258 0.000 1.052 675 N HN 0.547 nan 8.380 nan 0.000 0.446 676 C N -0.853 118.121 119.300 -0.545 0.000 2.696 676 C HA 0.447 4.907 4.460 -0.000 0.000 0.264 676 C C 0.260 175.144 174.990 -0.176 0.000 1.288 676 C CA -0.681 58.127 59.018 -0.350 0.000 1.717 676 C CB -1.855 25.800 27.740 -0.143 0.000 1.893 676 C HN 0.512 nan 8.230 nan 0.000 0.577 677 F N 0.949 120.928 119.950 0.049 0.000 3.080 677 F HA -0.152 4.375 4.527 -0.000 0.000 0.292 677 F C 0.683 176.530 175.800 0.079 0.000 0.891 677 F CA 1.061 59.100 58.000 0.065 0.000 1.086 677 F CB -2.780 36.244 39.000 0.040 0.000 1.095 677 F HN 0.474 nan 8.300 nan 0.000 0.633 678 T N -0.493 114.169 114.554 0.180 0.000 2.874 678 T HA 0.542 4.892 4.350 -0.000 0.000 0.281 678 T C 0.891 175.742 174.700 0.251 0.000 0.994 678 T CA 0.076 62.262 62.100 0.143 0.000 1.015 678 T CB 1.421 70.302 68.868 0.022 0.000 1.028 678 T HN 0.436 nan 8.240 nan 0.000 0.523 679 Q N 0.615 120.546 119.800 0.220 0.000 2.113 679 Q HA 0.226 4.566 4.340 -0.000 0.000 0.225 679 Q C -0.584 175.578 176.000 0.270 0.000 0.786 679 Q CA -0.157 55.853 55.803 0.345 0.000 0.989 679 Q CB 1.344 30.217 28.738 0.225 0.000 1.174 679 Q HN 0.553 nan 8.270 nan 0.000 0.470 680 T N 0.548 115.150 114.554 0.080 0.000 2.809 680 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 680 T C -0.627 173.957 174.700 -0.193 0.000 0.992 680 T CA -0.402 61.690 62.100 -0.014 0.000 0.957 680 T CB 1.860 70.726 68.868 -0.004 0.000 0.942 680 T HN -0.119 nan 8.240 nan 0.000 0.439 681 T N 3.041 117.408 114.554 -0.311 0.000 3.225 681 T HA 0.384 4.734 4.350 -0.000 0.000 0.356 681 T C -1.837 172.638 174.700 -0.376 0.000 1.460 681 T CA -1.031 60.797 62.100 -0.453 0.000 1.126 681 T CB 1.593 69.955 68.868 -0.843 0.000 1.321 681 T HN 0.308 nan 8.240 nan 0.000 0.478 682 P HA 0.148 nan 4.420 nan 0.000 0.222 682 P C 0.004 177.219 177.300 -0.142 0.000 1.147 682 P CA 0.465 63.477 63.100 -0.147 0.000 0.790 682 P CB 0.314 31.952 31.700 -0.102 0.000 0.780 683 L N -1.499 119.587 121.223 -0.229 0.000 2.588 683 L HA 0.450 4.790 4.340 -0.000 0.000 0.263 683 L C -2.031 174.716 176.870 -0.206 0.000 0.935 683 L CA -1.184 53.574 54.840 -0.136 0.000 0.891 683 L CB 1.300 43.326 42.059 -0.055 0.000 1.318 683 L HN -0.207 nan 8.230 nan 0.000 0.409 684 W N 5.784 127.087 121.300 0.005 0.000 2.387 684 W HA 0.602 5.262 4.660 -0.000 0.000 0.310 684 W C 0.748 177.269 176.519 0.003 0.000 1.181 684 W CA -0.245 57.103 57.345 0.004 0.000 1.333 684 W CB 0.924 30.387 29.460 0.005 0.000 1.286 684 W HN 0.421 nan 8.180 nan 0.000 0.455 685 R N 2.240 122.860 120.500 0.199 0.000 2.523 685 R HA 0.751 5.091 4.340 -0.000 0.000 0.229 685 R C -0.152 176.243 176.300 0.157 0.000 1.265 685 R CA -1.011 55.168 56.100 0.132 0.000 1.081 685 R CB 0.985 31.326 30.300 0.068 0.000 1.540 685 R HN 0.483 nan 8.270 nan 0.000 0.560 686 R N 0.053 120.612 120.500 0.099 0.000 2.634 686 R HA 0.215 4.555 4.340 -0.000 0.000 0.263 686 R C -1.288 175.044 176.300 0.055 0.000 1.060 686 R CA -1.065 55.085 56.100 0.083 0.000 0.898 686 R CB 0.581 30.922 30.300 0.069 0.000 1.253 686 R HN 0.685 nan 8.270 nan 0.000 0.461 687 N N 1.863 120.591 118.700 0.047 0.000 2.408 687 N HA 0.195 4.935 4.740 -0.000 0.000 0.260 687 N C -1.894 173.632 175.510 0.027 0.000 1.242 687 N CA -1.519 51.552 53.050 0.035 0.000 0.959 687 N CB 0.308 38.815 38.487 0.033 0.000 1.201 687 N HN 0.275 nan 8.380 nan 0.000 0.511 688 P HA -0.224 nan 4.420 nan 0.000 0.220 688 P C 0.496 177.805 177.300 0.015 0.000 1.155 688 P CA 1.971 65.081 63.100 0.017 0.000 0.880 688 P CB -0.048 31.661 31.700 0.015 0.000 0.790 689 E N -0.937 119.272 120.200 0.015 0.000 2.320 689 E HA 0.195 4.545 4.350 -0.000 0.000 0.189 689 E C 0.966 177.573 176.600 0.011 0.000 1.100 689 E CA 0.318 56.725 56.400 0.012 0.000 1.009 689 E CB -1.206 28.501 29.700 0.012 0.000 1.145 689 E HN 0.153 nan 8.360 nan 0.000 0.454 690 G N 1.313 110.121 108.800 0.014 0.000 2.212 690 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 690 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 690 G C 0.093 174.999 174.900 0.011 0.000 1.002 690 G CA 0.661 45.769 45.100 0.013 0.000 0.729 690 G HN 0.473 nan 8.290 nan 0.000 0.517 691 Q N 0.465 120.275 119.800 0.016 0.000 2.368 691 Q HA 0.346 4.686 4.340 -0.000 0.000 0.237 691 Q C -2.007 174.012 176.000 0.032 0.000 0.987 691 Q CA -1.420 54.392 55.803 0.014 0.000 0.896 691 Q CB 0.997 29.747 28.738 0.019 0.000 1.241 691 Q HN 0.278 nan 8.270 nan 0.000 0.485 692 P HA 0.147 nan 4.420 nan 0.000 0.276 692 P C -1.066 176.347 177.300 0.189 0.000 1.235 692 P CA 0.384 63.524 63.100 0.066 0.000 0.772 692 P CB 0.657 32.294 31.700 -0.106 0.000 0.871 693 L N 3.197 124.610 121.223 0.316 0.000 2.409 693 L HA 0.405 4.745 4.340 -0.000 0.000 0.262 693 L C 0.756 177.781 176.870 0.259 0.000 0.992 693 L CA -1.058 53.927 54.840 0.243 0.000 0.817 693 L CB 2.355 44.486 42.059 0.119 0.000 1.350 693 L HN 0.531 nan 8.230 nan 0.000 0.411 694 C N -0.600 118.723 119.300 0.039 0.000 2.580 694 C HA 0.214 4.674 4.460 -0.000 0.000 0.371 694 C C 1.771 176.670 174.990 -0.151 0.000 1.308 694 C CA -0.578 58.285 59.018 -0.260 0.000 2.428 694 C CB 0.476 28.061 27.740 -0.260 0.000 2.529 694 C HN 0.960 nan 8.230 nan 0.000 0.657 695 N N 1.117 119.686 118.700 -0.218 0.000 2.149 695 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 695 N C 1.820 177.299 175.510 -0.051 0.000 1.019 695 N CA 2.339 55.321 53.050 -0.113 0.000 0.857 695 N CB -0.565 37.843 38.487 -0.133 0.000 0.997 695 N HN 0.898 nan 8.380 nan 0.000 0.426 696 A N 0.291 123.073 122.820 -0.062 0.000 1.835 696 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 696 A C 2.816 180.427 177.584 0.044 0.000 1.199 696 A CA 1.705 53.739 52.037 -0.005 0.000 0.615 696 A CB -1.340 17.640 19.000 -0.035 0.000 0.838 696 A HN 0.533 nan 8.150 nan 0.000 0.444 697 C N -0.896 118.402 119.300 -0.003 0.000 2.393 697 C HA -0.066 4.394 4.460 -0.000 0.000 0.276 697 C C 3.019 178.057 174.990 0.081 0.000 1.215 697 C CA 0.823 59.849 59.018 0.014 0.000 1.743 697 C CB -1.801 25.914 27.740 -0.041 0.000 2.044 697 C HN 0.740 nan 8.230 nan 0.000 0.464 698 G N -0.124 108.708 108.800 0.053 0.000 2.422 698 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 698 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 698 G C 1.515 176.451 174.900 0.061 0.000 1.146 698 G CA 1.001 46.137 45.100 0.059 0.000 0.769 698 G HN 0.476 nan 8.290 nan 0.000 0.547 699 L N -0.527 120.731 121.223 0.058 0.000 2.027 699 L HA 0.179 4.519 4.340 -0.000 0.000 0.206 699 L C 2.437 179.338 176.870 0.051 0.000 1.074 699 L CA 1.518 56.378 54.840 0.034 0.000 0.745 699 L CB -0.667 41.407 42.059 0.025 0.000 0.898 699 L HN 0.208 nan 8.230 nan 0.000 0.433 700 F N -0.459 119.492 119.950 0.001 0.000 2.046 700 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 700 F C 2.275 178.101 175.800 0.044 0.000 1.123 700 F CA 2.104 60.141 58.000 0.062 0.000 1.199 700 F CB -0.565 38.478 39.000 0.072 0.000 0.972 700 F HN 0.180 nan 8.300 nan 0.000 0.474 701 L N 1.211 122.625 121.223 0.319 0.000 1.990 701 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 701 L C 2.496 179.379 176.870 0.021 0.000 1.072 701 L CA 2.474 57.427 54.840 0.189 0.000 0.755 701 L CB -1.124 41.019 42.059 0.140 0.000 0.889 701 L HN 0.282 nan 8.230 nan 0.000 0.432 702 K N -0.848 119.544 120.400 -0.013 0.000 2.063 702 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 702 K C 2.031 178.538 176.600 -0.155 0.000 1.048 702 K CA 2.025 58.274 56.287 -0.064 0.000 0.928 702 K CB -0.221 32.250 32.500 -0.048 0.000 0.713 702 K HN 0.464 nan 8.250 nan 0.000 0.442 703 L N -0.671 120.378 121.223 -0.291 0.000 2.209 703 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 703 L C 1.846 178.303 176.870 -0.689 0.000 1.094 703 L CA 0.624 55.146 54.840 -0.529 0.000 0.790 703 L CB -0.156 41.450 42.059 -0.756 0.000 0.932 703 L HN 0.272 nan 8.230 nan 0.000 0.447 704 H N -1.252 117.638 119.070 -0.300 0.000 2.986 704 H HA 0.281 4.837 4.556 -0.000 0.000 0.267 704 H C 1.628 176.877 175.328 -0.131 0.000 1.072 704 H CA 0.775 56.652 56.048 -0.286 0.000 1.202 704 H CB 1.179 30.600 29.762 -0.569 0.000 1.535 704 H HN 0.313 nan 8.280 nan 0.000 0.522 705 G N 1.216 110.018 108.800 0.003 0.000 2.199 705 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 705 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 705 G C 0.167 175.125 174.900 0.097 0.000 0.982 705 G CA 0.494 45.620 45.100 0.043 0.000 0.632 705 G HN 0.256 nan 8.290 nan 0.000 0.529 706 V N 0.971 120.994 119.914 0.182 0.000 2.960 706 V HA 0.707 4.827 4.120 -0.000 0.000 0.315 706 V C 0.995 177.276 176.094 0.312 0.000 1.087 706 V CA -0.469 61.963 62.300 0.219 0.000 0.982 706 V CB 2.077 34.039 31.823 0.230 0.000 1.039 706 V HN 1.061 nan 8.190 nan 0.000 0.437 707 V N 1.364 121.373 119.914 0.159 0.000 2.740 707 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 707 V C 0.542 176.585 176.094 -0.084 0.000 1.054 707 V CA -0.518 61.826 62.300 0.074 0.000 1.106 707 V CB -0.007 31.814 31.823 -0.002 0.000 0.957 707 V HN 0.867 nan 8.190 nan 0.000 0.486 708 R N 5.799 126.127 120.500 -0.286 0.000 2.480 708 R HA 0.182 4.522 4.340 -0.000 0.000 0.303 708 R C -2.149 173.841 176.300 -0.517 0.000 0.985 708 R CA -0.990 54.588 56.100 -0.871 0.000 1.051 708 R CB 0.350 30.302 30.300 -0.580 0.000 0.935 708 R HN 0.751 nan 8.270 nan 0.000 0.410 709 P HA 0.095 nan 4.420 nan 0.000 0.280 709 P C -0.780 176.394 177.300 -0.210 0.000 1.244 709 P CA 0.018 62.962 63.100 -0.260 0.000 0.784 709 P CB 1.025 32.614 31.700 -0.186 0.000 0.913 710 L N 1.399 122.544 121.223 -0.131 0.000 2.299 710 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 710 L C 1.336 178.177 176.870 -0.049 0.000 1.012 710 L CA -0.757 54.030 54.840 -0.089 0.000 0.816 710 L CB 1.310 43.328 42.059 -0.067 0.000 1.355 710 L HN 0.417 nan 8.230 nan 0.000 0.457 711 S N -0.848 114.835 115.700 -0.027 0.000 2.623 711 S HA 0.773 5.243 4.470 -0.000 0.000 0.287 711 S C -0.172 174.430 174.600 0.003 0.000 1.123 711 S CA -0.781 57.412 58.200 -0.013 0.000 1.016 711 S CB 1.084 64.278 63.200 -0.012 0.000 1.233 711 S HN 0.522 nan 8.310 nan 0.000 0.512 712 L N 0.000 121.225 121.223 0.004 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.846 54.840 0.009 0.000 0.813 712 L CB 0.000 42.069 42.059 0.017 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502