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_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 0.000 174.558 174.700 -0.236 0.000 1.109 671 T CA 0.000 61.841 62.100 -0.432 0.000 1.349 671 T CB 0.000 68.712 68.868 -0.259 0.000 0.612 672 T N 1.060 115.531 114.554 -0.139 0.000 4.128 672 T HA 0.351 4.701 4.350 -0.000 0.000 0.376 672 T C -0.642 174.233 174.700 0.293 0.000 1.109 672 T CA -0.267 61.958 62.100 0.209 0.000 1.087 672 T CB 0.514 69.481 68.868 0.165 0.000 1.190 672 T HN 0.774 nan 8.240 nan 0.000 0.473 673 C N 4.518 124.091 119.300 0.456 0.000 2.563 673 C HA 0.357 4.817 4.460 -0.000 0.000 0.411 673 C C 2.259 177.207 174.990 -0.071 0.000 1.386 673 C CA 1.081 60.228 59.018 0.215 0.000 1.703 673 C CB -0.197 27.567 27.740 0.041 0.000 2.596 673 C HN 1.074 nan 8.230 nan 0.000 0.605 674 T N 3.139 117.614 114.554 -0.133 0.000 3.148 674 T HA -0.010 4.340 4.350 -0.000 0.000 0.253 674 T C 1.463 175.765 174.700 -0.663 0.000 1.134 674 T CA 1.626 63.547 62.100 -0.299 0.000 1.051 674 T CB -0.671 68.141 68.868 -0.092 0.000 0.959 674 T HN 0.891 nan 8.240 nan 0.000 0.525 675 N N -0.579 117.755 118.700 -0.610 0.000 2.517 675 N HA -0.010 4.730 4.740 -0.000 0.000 0.202 675 N C 2.042 177.140 175.510 -0.686 0.000 1.042 675 N CA 1.157 53.879 53.050 -0.548 0.000 0.952 675 N CB 0.128 38.465 38.487 -0.250 0.000 1.211 675 N HN 0.571 nan 8.380 nan 0.000 0.458 676 C N -0.754 118.298 119.300 -0.412 0.000 2.673 676 C HA 0.448 4.908 4.460 -0.000 0.000 0.264 676 C C 0.581 175.630 174.990 0.098 0.000 1.304 676 C CA -0.538 58.411 59.018 -0.113 0.000 1.727 676 C CB -1.862 25.836 27.740 -0.070 0.000 1.932 676 C HN 0.541 nan 8.230 nan 0.000 0.563 677 F N 0.756 120.728 119.950 0.037 0.000 3.057 677 F HA -0.192 4.335 4.527 -0.000 0.000 0.287 677 F C 0.888 176.736 175.800 0.079 0.000 0.834 677 F CA 0.967 59.005 58.000 0.063 0.000 1.147 677 F CB -2.722 36.302 39.000 0.041 0.000 1.245 677 F HN 0.453 nan 8.300 nan 0.000 0.509 678 T N -0.485 114.167 114.554 0.163 0.000 2.766 678 T HA 0.359 4.709 4.350 -0.000 0.000 0.295 678 T C 0.982 175.835 174.700 0.255 0.000 1.024 678 T CA 0.537 62.719 62.100 0.137 0.000 1.018 678 T CB 1.220 70.094 68.868 0.011 0.000 1.002 678 T HN 0.467 nan 8.240 nan 0.000 0.532 679 Q N -0.005 119.941 119.800 0.243 0.000 2.113 679 Q HA 0.218 4.558 4.340 -0.000 0.000 0.225 679 Q C -0.577 175.636 176.000 0.355 0.000 0.786 679 Q CA -0.092 55.936 55.803 0.376 0.000 0.989 679 Q CB 1.338 30.208 28.738 0.221 0.000 1.174 679 Q HN 0.539 nan 8.270 nan 0.000 0.470 680 T N 0.559 115.214 114.554 0.168 0.000 2.809 680 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 680 T C -0.712 173.938 174.700 -0.084 0.000 1.015 680 T CA -0.251 61.897 62.100 0.080 0.000 0.954 680 T CB 1.629 70.522 68.868 0.043 0.000 0.950 680 T HN -0.130 nan 8.240 nan 0.000 0.450 681 T N 3.195 117.654 114.554 -0.157 0.000 3.047 681 T HA 0.422 4.772 4.350 -0.000 0.000 0.340 681 T C -1.823 172.725 174.700 -0.253 0.000 1.421 681 T CA -1.140 60.743 62.100 -0.362 0.000 1.090 681 T CB 1.702 70.050 68.868 -0.866 0.000 1.292 681 T HN 0.258 nan 8.240 nan 0.000 0.480 682 P HA 0.175 nan 4.420 nan 0.000 0.223 682 P C -0.028 177.223 177.300 -0.081 0.000 1.151 682 P CA 0.430 63.477 63.100 -0.089 0.000 0.787 682 P CB 0.073 31.732 31.700 -0.069 0.000 0.788 683 L N -3.014 118.098 121.223 -0.186 0.000 2.565 683 L HA 0.569 4.909 4.340 -0.000 0.000 0.261 683 L C -1.852 174.877 176.870 -0.236 0.000 0.932 683 L CA -1.354 53.424 54.840 -0.103 0.000 0.878 683 L CB 0.852 42.882 42.059 -0.047 0.000 1.333 683 L HN -0.275 nan 8.230 nan 0.000 0.409 684 W N 3.896 125.197 121.300 0.002 0.000 2.316 684 W HA 0.787 5.447 4.660 -0.000 0.000 0.321 684 W C 0.447 176.966 176.519 -0.001 0.000 1.203 684 W CA -0.096 57.248 57.345 -0.001 0.000 1.214 684 W CB 1.247 30.707 29.460 -0.001 0.000 1.169 684 W HN 0.453 nan 8.180 nan 0.000 0.561 685 R N 1.507 122.123 120.500 0.193 0.000 2.905 685 R HA 0.826 5.166 4.340 -0.000 0.000 0.260 685 R C -1.096 175.279 176.300 0.125 0.000 1.086 685 R CA -1.609 54.560 56.100 0.115 0.000 0.978 685 R CB 2.222 32.546 30.300 0.041 0.000 1.215 685 R HN 0.407 nan 8.270 nan 0.000 0.480 686 R N 0.480 121.027 120.500 0.077 0.000 2.603 686 R HA 0.184 4.524 4.340 -0.000 0.000 0.280 686 R C -1.087 175.237 176.300 0.039 0.000 1.185 686 R CA -0.705 55.432 56.100 0.061 0.000 1.039 686 R CB 0.772 31.106 30.300 0.058 0.000 1.247 686 R HN 0.516 nan 8.270 nan 0.000 0.413 687 N N 2.204 120.923 118.700 0.032 0.000 2.297 687 N HA 0.145 4.885 4.740 -0.000 0.000 0.232 687 N C -2.048 173.474 175.510 0.020 0.000 1.311 687 N CA -1.470 51.593 53.050 0.023 0.000 0.897 687 N CB 0.430 38.930 38.487 0.022 0.000 1.137 687 N HN 0.295 nan 8.380 nan 0.000 0.449 688 P HA -0.074 nan 4.420 nan 0.000 0.197 688 P C -0.671 176.637 177.300 0.013 0.000 1.121 688 P CA 1.133 64.240 63.100 0.012 0.000 1.318 688 P CB -0.204 31.501 31.700 0.008 0.000 1.634 689 E N 1.082 121.291 120.200 0.015 0.000 1.338 689 E HA 0.047 4.397 4.350 -0.000 0.000 0.206 689 E C 0.547 177.157 176.600 0.015 0.000 0.983 689 E CA 0.552 56.961 56.400 0.014 0.000 1.002 689 E CB -0.424 29.285 29.700 0.015 0.000 4.624 689 E HN 0.297 nan 8.360 nan 0.000 0.692 690 G N 2.726 111.538 108.800 0.020 0.000 2.520 690 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 690 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 690 G C -0.486 174.427 174.900 0.021 0.000 1.140 690 G CA 0.547 45.659 45.100 0.020 0.000 1.012 690 G HN 0.300 nan 8.290 nan 0.000 0.511 691 Q N -0.793 119.026 119.800 0.031 0.000 2.353 691 Q HA 0.677 5.017 4.340 -0.000 0.000 0.268 691 Q C -3.044 172.993 176.000 0.061 0.000 1.045 691 Q CA -2.607 53.216 55.803 0.034 0.000 0.811 691 Q CB 2.816 31.570 28.738 0.027 0.000 1.305 691 Q HN 0.127 nan 8.270 nan 0.000 0.447 692 P HA 0.078 nan 4.420 nan 0.000 0.264 692 P C -1.133 176.283 177.300 0.193 0.000 1.229 692 P CA 0.511 63.697 63.100 0.143 0.000 0.780 692 P CB 0.261 32.006 31.700 0.075 0.000 0.808 693 L N 3.553 124.927 121.223 0.252 0.000 2.422 693 L HA 0.426 4.766 4.340 -0.000 0.000 0.264 693 L C 0.526 177.415 176.870 0.031 0.000 0.984 693 L CA -1.206 53.706 54.840 0.119 0.000 0.819 693 L CB 2.049 44.137 42.059 0.048 0.000 1.330 693 L HN 0.434 nan 8.230 nan 0.000 0.410 694 C N 0.499 119.707 119.300 -0.152 0.000 2.700 694 C HA 0.105 4.565 4.460 -0.000 0.000 0.397 694 C C 1.834 176.666 174.990 -0.263 0.000 1.301 694 C CA -0.257 58.518 59.018 -0.405 0.000 2.219 694 C CB 0.358 27.910 27.740 -0.314 0.000 2.699 694 C HN 1.032 nan 8.230 nan 0.000 0.669 695 N N 1.926 120.436 118.700 -0.316 0.000 2.061 695 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 695 N C 1.843 177.298 175.510 -0.091 0.000 1.030 695 N CA 2.746 55.693 53.050 -0.172 0.000 0.856 695 N CB -0.404 37.976 38.487 -0.177 0.000 1.023 695 N HN 0.921 nan 8.380 nan 0.000 0.424 696 A N 0.103 122.863 122.820 -0.100 0.000 1.851 696 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 696 A C 2.752 180.347 177.584 0.019 0.000 1.195 696 A CA 1.762 53.779 52.037 -0.032 0.000 0.622 696 A CB -1.322 17.640 19.000 -0.063 0.000 0.831 696 A HN 0.612 nan 8.150 nan 0.000 0.444 697 C N -0.828 118.449 119.300 -0.038 0.000 2.393 697 C HA -0.036 4.424 4.460 -0.000 0.000 0.276 697 C C 2.987 178.015 174.990 0.063 0.000 1.215 697 C CA 0.601 59.612 59.018 -0.012 0.000 1.743 697 C CB -1.873 25.823 27.740 -0.073 0.000 2.044 697 C HN 0.706 nan 8.230 nan 0.000 0.464 698 G N -0.135 108.678 108.800 0.022 0.000 2.422 698 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 698 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 698 G C 1.633 176.561 174.900 0.047 0.000 1.146 698 G CA 0.718 45.838 45.100 0.034 0.000 0.769 698 G HN 0.571 nan 8.290 nan 0.000 0.547 699 L N -0.976 120.275 121.223 0.047 0.000 2.056 699 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 699 L C 2.541 179.451 176.870 0.066 0.000 1.078 699 L CA 1.173 56.035 54.840 0.035 0.000 0.749 699 L CB -0.249 41.826 42.059 0.027 0.000 0.901 699 L HN 0.251 nan 8.230 nan 0.000 0.433 700 F N 0.076 120.034 119.950 0.013 0.000 2.069 700 F HA -0.322 4.205 4.527 -0.000 0.000 0.298 700 F C 2.208 178.061 175.800 0.088 0.000 1.113 700 F CA 2.017 60.080 58.000 0.104 0.000 1.214 700 F CB -0.307 38.748 39.000 0.092 0.000 0.978 700 F HN 0.094 nan 8.300 nan 0.000 0.474 701 L N 1.294 122.672 121.223 0.258 0.000 1.990 701 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 701 L C 2.467 179.331 176.870 -0.010 0.000 1.072 701 L CA 2.319 57.239 54.840 0.133 0.000 0.755 701 L CB -1.278 40.852 42.059 0.119 0.000 0.889 701 L HN 0.272 nan 8.230 nan 0.000 0.432 702 K N -0.635 119.750 120.400 -0.026 0.000 2.074 702 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 702 K C 2.045 178.551 176.600 -0.156 0.000 1.048 702 K CA 2.215 58.460 56.287 -0.071 0.000 0.926 702 K CB -0.282 32.185 32.500 -0.054 0.000 0.713 702 K HN 0.491 nan 8.250 nan 0.000 0.444 703 L N -0.633 120.420 121.223 -0.283 0.000 2.209 703 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 703 L C 2.063 178.546 176.870 -0.644 0.000 1.094 703 L CA 0.613 55.155 54.840 -0.497 0.000 0.790 703 L CB -0.251 41.386 42.059 -0.704 0.000 0.932 703 L HN 0.295 nan 8.230 nan 0.000 0.447 704 H N -1.316 117.569 119.070 -0.308 0.000 2.885 704 H HA 0.252 4.808 4.556 -0.000 0.000 0.260 704 H C 1.722 176.943 175.328 -0.177 0.000 0.985 704 H CA 0.929 56.788 56.048 -0.315 0.000 1.210 704 H CB 1.260 30.649 29.762 -0.621 0.000 1.466 704 H HN 0.332 nan 8.280 nan 0.000 0.493 705 G N 1.180 109.957 108.800 -0.038 0.000 2.234 705 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.235 705 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.235 705 G C 0.449 175.378 174.900 0.048 0.000 0.997 705 G CA 0.378 45.479 45.100 0.003 0.000 0.623 705 G HN 0.469 nan 8.290 nan 0.000 0.514 706 V N -0.806 119.166 119.914 0.097 0.000 2.960 706 V HA 0.904 5.024 4.120 -0.000 0.000 0.315 706 V C 1.084 177.347 176.094 0.283 0.000 1.087 706 V CA -0.743 61.652 62.300 0.158 0.000 0.982 706 V CB 1.578 33.496 31.823 0.158 0.000 1.039 706 V HN 1.656 nan 8.190 nan 0.000 0.437 707 V N 0.424 120.453 119.914 0.191 0.000 2.763 707 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 707 V C 0.664 176.829 176.094 0.118 0.000 1.059 707 V CA -0.365 62.026 62.300 0.151 0.000 1.138 707 V CB 0.131 31.982 31.823 0.047 0.000 0.940 707 V HN 1.159 nan 8.190 nan 0.000 0.489 708 R N 6.375 126.829 120.500 -0.076 0.000 2.458 708 R HA 0.242 4.582 4.340 -0.000 0.000 0.303 708 R C -2.181 173.853 176.300 -0.443 0.000 1.013 708 R CA -1.115 54.535 56.100 -0.749 0.000 1.026 708 R CB 0.381 30.286 30.300 -0.658 0.000 0.948 708 R HN 0.792 nan 8.270 nan 0.000 0.417 709 P HA 0.062 nan 4.420 nan 0.000 0.276 709 P C -0.917 176.267 177.300 -0.193 0.000 1.235 709 P CA 0.114 63.087 63.100 -0.211 0.000 0.772 709 P CB 0.892 32.509 31.700 -0.139 0.000 0.871 710 L N 1.637 122.796 121.223 -0.107 0.000 2.330 710 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 710 L C 1.102 177.950 176.870 -0.037 0.000 1.013 710 L CA -0.900 53.898 54.840 -0.071 0.000 0.816 710 L CB 1.389 43.429 42.059 -0.032 0.000 1.287 710 L HN 0.316 nan 8.230 nan 0.000 0.435 711 S N 1.009 116.692 115.700 -0.029 0.000 2.598 711 S HA 0.486 4.956 4.470 -0.000 0.000 0.256 711 S C 0.028 174.625 174.600 -0.004 0.000 1.350 711 S CA -0.452 57.738 58.200 -0.017 0.000 0.984 711 S CB 0.314 63.505 63.200 -0.015 0.000 0.930 711 S HN 0.475 nan 8.310 nan 0.000 0.577 712 L N 0.000 121.220 121.223 -0.005 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 712 L CB 0.000 42.060 42.059 0.001 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502