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 2pvx_1_G DATA FIRST_RESID 601 DATA SEQUENCE MKKWVCTVCG YIYDEDAGDP DNGISPGTKF EELPDDWVCP LCGVGKDQFE DATA SEQUENCE KLED 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 601 M HA 0.000 4.493 4.480 0.021 0.000 0.227 601 M C 0.000 176.296 176.300 -0.006 0.000 1.140 601 M CA 0.000 55.308 55.300 0.013 0.000 0.988 601 M CB 0.000 32.622 32.600 0.037 0.000 1.302 602 K N -0.498 119.921 120.400 0.031 0.000 2.098 602 K HA 0.267 4.635 4.320 -0.115 -0.116 0.257 602 K C -0.693 175.873 176.600 -0.056 0.000 0.999 602 K CA -0.896 55.356 56.287 -0.057 0.000 0.924 602 K CB 1.668 34.115 32.500 -0.088 0.000 1.028 602 K HN 0.074 8.664 8.250 0.096 -0.283 0.466 603 K N -0.678 119.606 120.400 -0.193 0.000 2.207 603 K HA 0.742 5.215 4.320 -0.023 -0.166 0.255 603 K C -0.746 175.670 176.600 -0.307 0.000 0.941 603 K CA -1.419 54.783 56.287 -0.141 0.000 0.825 603 K CB 3.311 35.733 32.500 -0.129 0.000 1.119 603 K HN -0.091 8.009 8.250 -0.250 0.000 0.430 604 W N 1.590 122.822 121.300 -0.114 0.000 2.736 604 W HA 0.386 5.121 4.660 -0.108 -0.140 0.335 604 W C -1.601 174.945 176.519 0.044 0.000 1.059 604 W CA -0.846 56.423 57.345 -0.127 0.000 1.226 604 W CB 3.287 32.414 29.460 -0.554 0.000 1.416 604 W HN 0.804 9.118 8.180 0.224 0.000 0.505 605 V N 1.711 121.774 119.914 0.247 0.000 2.555 605 V HA 0.764 5.147 4.120 0.135 -0.182 0.302 605 V C -1.969 174.024 176.094 -0.169 0.000 1.038 605 V CA -3.153 59.202 62.300 0.093 0.000 0.887 605 V CB 3.954 35.773 31.823 -0.006 0.000 0.991 605 V HN 0.761 9.076 8.190 0.210 0.000 0.434 606 C N 9.213 128.205 119.300 -0.513 0.000 2.624 606 C HA 0.031 3.471 4.460 -1.700 0.000 0.397 606 C C 1.396 176.173 174.990 -0.355 0.000 1.331 606 C CA -0.269 58.171 59.018 -0.963 0.000 1.716 606 C CB -0.728 26.624 27.740 -0.646 0.000 2.452 606 C HN 0.698 8.803 8.230 -0.208 0.000 0.586 607 T N 9.554 123.948 114.554 -0.266 0.000 3.148 607 T HA -0.005 4.292 4.350 -0.088 0.000 0.253 607 T C -0.063 174.593 174.700 -0.073 0.000 1.134 607 T CA 1.829 63.866 62.100 -0.106 0.000 1.051 607 T CB -0.747 68.097 68.868 -0.040 0.000 0.959 607 T HN 0.440 8.487 8.240 -0.321 0.000 0.525 608 V N 1.917 121.775 119.914 -0.093 0.000 2.575 608 V HA 0.021 4.123 4.120 -0.029 0.000 0.242 608 V C 0.629 176.703 176.094 -0.033 0.000 1.045 608 V CA 1.858 64.130 62.300 -0.047 0.000 1.065 608 V CB 0.780 32.584 31.823 -0.032 0.000 0.717 608 V HN -0.109 7.925 8.190 -0.151 0.066 0.467 609 C N -4.816 114.462 119.300 -0.037 0.000 3.882 609 C HA 0.469 4.931 4.460 0.003 0.000 0.340 609 C C 0.890 175.896 174.990 0.027 0.000 1.563 609 C CA -0.891 58.129 59.018 0.004 0.000 1.870 609 C CB 3.012 30.767 27.740 0.024 0.000 2.795 609 C HN -0.271 7.917 8.230 -0.070 0.000 0.692 610 G N 1.445 110.249 108.800 0.007 0.000 2.176 610 G HA2 -0.404 3.601 3.960 -0.008 0.000 0.253 610 G HA3 -0.404 3.571 3.960 0.024 0.000 0.253 610 G C -0.901 174.048 174.900 0.082 0.000 0.979 610 G CA -0.073 45.040 45.100 0.022 0.000 0.641 610 G HN -0.150 8.119 8.290 -0.035 0.000 0.530 611 Y N 2.046 122.363 120.300 0.029 0.000 2.702 611 Y HA -0.270 4.355 4.550 0.125 0.000 0.336 611 Y C -1.381 174.639 175.900 0.199 0.000 1.235 611 Y CA 1.219 59.400 58.100 0.134 0.000 1.492 611 Y CB 0.713 39.301 38.460 0.213 0.000 1.308 611 Y HN -0.752 7.602 8.280 0.231 0.064 0.589 612 I N 6.640 126.897 120.570 -0.522 0.000 2.404 612 I HA 0.383 4.705 4.170 -0.068 -0.192 0.293 612 I C -1.106 174.683 176.117 -0.548 0.000 0.992 612 I CA -1.323 59.777 61.300 -0.333 0.000 1.149 612 I CB 1.868 39.754 38.000 -0.191 0.000 1.315 612 I HN -0.037 7.788 8.210 -0.641 0.000 0.446 613 Y N 9.360 129.581 120.300 -0.131 0.000 2.335 613 Y HA 0.093 4.644 4.550 0.001 0.000 0.339 613 Y C -2.545 173.387 175.900 0.053 0.000 0.987 613 Y CA -1.160 56.961 58.100 0.036 0.000 1.140 613 Y CB 2.483 41.041 38.460 0.162 0.000 1.173 613 Y HN 0.446 8.876 8.280 0.249 0.000 0.486 614 D N 8.876 128.846 120.400 -0.717 0.000 2.392 614 D HA 0.268 4.731 4.640 -0.295 0.000 0.228 614 D C -0.043 175.840 176.300 -0.694 0.000 1.074 614 D CA -2.227 51.480 54.000 -0.489 0.000 0.838 614 D CB 1.352 41.985 40.800 -0.278 0.000 1.067 614 D HN 0.383 8.302 8.370 -0.752 0.000 0.511 615 E N 6.513 126.501 120.200 -0.354 0.000 2.118 615 E HA -0.380 4.007 4.350 -0.149 -0.126 0.195 615 E C 1.726 178.272 176.600 -0.090 0.000 0.992 615 E CA 2.844 59.169 56.400 -0.125 0.000 0.804 615 E CB 0.186 29.965 29.700 0.132 0.000 0.741 615 E HN 0.192 8.451 8.360 -0.169 0.000 0.458 616 D N -1.847 118.498 120.400 -0.091 0.000 2.117 616 D HA -0.215 4.410 4.640 -0.025 0.000 0.197 616 D C 1.530 177.796 176.300 -0.058 0.000 0.987 616 D CA 3.477 57.445 54.000 -0.052 0.000 0.829 616 D CB -0.039 40.733 40.800 -0.046 0.000 0.961 616 D HN -0.389 8.105 8.370 -0.104 -0.186 0.460 617 A N -2.616 120.143 122.820 -0.102 0.000 2.016 617 A HA -0.039 4.258 4.320 -0.039 0.000 0.217 617 A C 0.690 178.249 177.584 -0.042 0.000 1.162 617 A CA 0.741 52.736 52.037 -0.070 0.000 0.662 617 A CB 0.407 19.356 19.000 -0.085 0.000 0.812 617 A HN -0.737 7.497 8.150 -0.145 -0.171 0.450 618 G N -0.009 108.737 108.800 -0.091 0.000 2.574 618 G HA2 -0.350 3.684 3.960 0.124 0.000 0.282 618 G HA3 -0.350 3.829 3.960 0.106 -0.156 0.282 618 G C -1.591 173.388 174.900 0.132 0.000 1.257 618 G CA 0.118 45.254 45.100 0.060 0.000 0.956 618 G HN -0.424 7.620 8.290 -0.184 0.136 0.560 619 D N -0.038 120.491 120.400 0.215 0.000 3.118 619 D HA 0.486 5.234 4.640 0.180 0.000 0.259 619 D C -1.304 175.095 176.300 0.164 0.000 1.292 619 D CA -1.863 52.271 54.000 0.223 0.000 0.784 619 D CB 0.123 41.142 40.800 0.365 0.000 1.413 619 D HN -0.353 8.034 8.370 0.205 0.106 0.583 620 P HA -0.116 4.462 4.420 0.086 -0.106 0.218 620 P C 1.196 178.545 177.300 0.082 0.000 1.148 620 P CA 1.752 64.903 63.100 0.085 0.000 0.822 620 P CB 0.359 32.096 31.700 0.062 0.000 0.784 621 D N -2.065 118.387 120.400 0.086 0.000 2.218 621 D HA -0.177 4.499 4.640 0.060 0.000 0.204 621 D C 0.727 177.074 176.300 0.078 0.000 0.976 621 D CA 2.305 56.350 54.000 0.074 0.000 0.853 621 D CB -0.580 40.264 40.800 0.074 0.000 0.939 621 D HN 0.324 8.731 8.370 0.093 0.019 0.481 622 N N -2.595 116.168 118.700 0.106 0.000 2.321 622 N HA 0.082 4.869 4.740 0.078 0.000 0.242 622 N C -0.077 175.496 175.510 0.105 0.000 1.141 622 N CA -0.392 52.721 53.050 0.104 0.000 0.864 622 N CB 0.104 38.673 38.487 0.137 0.000 1.100 622 N HN -0.608 7.821 8.380 0.126 0.026 0.510 623 G N -0.540 108.313 108.800 0.088 0.000 2.143 623 G HA2 -0.458 3.537 3.960 0.058 0.000 0.249 623 G HA3 -0.458 3.541 3.960 0.064 0.000 0.249 623 G C -0.923 174.024 174.900 0.079 0.000 0.981 623 G CA 0.481 45.624 45.100 0.071 0.000 0.665 623 G HN -0.110 8.034 8.290 0.085 0.197 0.528 624 I N 2.067 122.702 120.570 0.109 0.000 2.328 624 I HA 0.120 4.336 4.170 0.077 0.000 0.287 624 I C -0.994 175.185 176.117 0.105 0.000 1.012 624 I CA -1.222 60.145 61.300 0.111 0.000 1.195 624 I CB 0.848 38.953 38.000 0.174 0.000 1.350 624 I HN -0.462 7.784 8.210 0.126 0.039 0.464 625 S N 9.326 125.069 115.700 0.071 0.000 2.579 625 S HA 0.136 4.640 4.470 0.057 0.000 0.275 625 S C -2.051 172.588 174.600 0.065 0.000 1.345 625 S CA -0.809 57.427 58.200 0.059 0.000 1.031 625 S CB -0.621 62.602 63.200 0.039 0.000 0.892 625 S HN 0.393 8.737 8.310 0.057 0.000 0.529 626 P HA -0.335 4.216 4.420 0.032 -0.112 0.266 626 P C 0.155 177.477 177.300 0.036 0.000 1.193 626 P CA 1.126 64.246 63.100 0.034 0.000 0.770 626 P CB 0.180 31.892 31.700 0.020 0.000 0.836 627 G N 1.914 110.733 108.800 0.032 0.000 2.143 627 G HA2 -0.421 3.607 3.960 0.032 0.000 0.249 627 G HA3 -0.421 3.557 3.960 0.031 0.000 0.249 627 G C -0.602 174.336 174.900 0.062 0.000 0.981 627 G CA 0.064 45.187 45.100 0.038 0.000 0.665 627 G HN 0.130 8.431 8.290 0.019 0.000 0.528 628 T N 3.835 118.447 114.554 0.097 0.000 2.729 628 T HA 0.058 4.585 4.350 0.059 -0.141 0.296 628 T C 0.029 174.830 174.700 0.168 0.000 0.928 628 T CA 0.728 62.890 62.100 0.104 0.000 1.045 628 T CB 0.253 69.180 68.868 0.098 0.000 0.902 628 T HN -0.700 7.560 8.240 0.107 0.044 0.500 629 K N 8.533 128.992 120.400 0.098 0.000 2.380 629 K HA -0.263 4.308 4.320 0.223 -0.117 0.267 629 K C 1.091 177.711 176.600 0.032 0.000 0.990 629 K CA 0.801 57.167 56.287 0.131 0.000 0.946 629 K CB 0.216 32.763 32.500 0.078 0.000 0.937 629 K HN 0.199 8.799 8.250 0.058 -0.315 0.491 630 F N 4.586 124.408 119.950 -0.212 0.000 2.161 630 F HA -0.367 3.632 4.527 -0.880 0.000 0.300 630 F C 1.270 176.676 175.800 -0.657 0.000 1.089 630 F CA 3.394 60.960 58.000 -0.725 0.000 1.282 630 F CB 0.314 38.450 39.000 -1.439 0.000 1.010 630 F HN 0.206 8.965 8.300 0.254 -0.307 0.485 631 E N -3.712 116.251 120.200 -0.396 0.000 2.204 631 E HA -0.270 3.785 4.350 -0.492 0.000 0.195 631 E C 0.912 177.307 176.600 -0.341 0.000 0.990 631 E CA 2.555 58.728 56.400 -0.378 0.000 0.821 631 E CB -0.759 28.839 29.700 -0.170 0.000 0.750 631 E HN 0.517 8.740 8.360 -0.208 0.012 0.477 632 E N -3.472 116.560 120.200 -0.280 0.000 2.371 632 E HA -0.154 4.089 4.350 -0.178 0.000 0.194 632 E C 0.349 176.781 176.600 -0.280 0.000 1.012 632 E CA 0.064 56.337 56.400 -0.213 0.000 0.860 632 E CB 0.315 29.943 29.700 -0.121 0.000 0.811 632 E HN -0.595 7.457 8.360 -0.252 0.157 0.502 633 L N 0.261 121.200 121.223 -0.473 0.000 2.482 633 L HA -0.025 4.076 4.340 -0.398 0.000 0.273 633 L C -1.443 175.214 176.870 -0.355 0.000 1.228 633 L CA -1.157 53.362 54.840 -0.535 0.000 0.827 633 L CB -0.972 40.428 42.059 -1.099 0.000 1.099 633 L HN -1.024 6.824 8.230 -0.577 0.036 0.494 634 P HA -0.048 4.306 4.420 -0.110 0.000 0.266 634 P C 0.302 177.529 177.300 -0.122 0.000 1.193 634 P CA 0.539 63.576 63.100 -0.105 0.000 0.770 634 P CB 0.457 32.149 31.700 -0.014 0.000 0.836 635 D N 0.177 120.508 120.400 -0.116 0.000 2.218 635 D HA -0.298 4.232 4.640 -0.183 0.000 0.204 635 D C 0.177 176.429 176.300 -0.080 0.000 0.976 635 D CA 2.865 56.790 54.000 -0.125 0.000 0.853 635 D CB -0.202 40.540 40.800 -0.097 0.000 0.939 635 D HN 0.370 8.681 8.370 -0.099 0.000 0.481 636 D N -5.641 114.735 120.400 -0.040 0.000 2.388 636 D HA -0.000 4.624 4.640 -0.026 0.000 0.221 636 D C -0.596 175.707 176.300 0.005 0.000 1.133 636 D CA -1.651 52.336 54.000 -0.023 0.000 0.831 636 D CB -1.430 39.351 40.800 -0.032 0.000 0.962 636 D HN -0.177 8.144 8.370 -0.039 0.026 0.502 637 W N 2.576 123.753 121.300 -0.205 0.000 2.274 637 W HA -0.292 4.264 4.660 -0.173 0.000 0.345 637 W C -1.189 175.217 176.519 -0.187 0.000 1.265 637 W CA 1.213 58.426 57.345 -0.220 0.000 1.293 637 W CB 0.885 30.148 29.460 -0.329 0.000 1.175 637 W HN -0.252 7.804 8.180 0.105 0.187 0.577 638 V N 1.342 120.751 119.914 -0.842 0.000 3.040 638 V HA 0.388 4.369 4.120 -0.423 -0.115 0.312 638 V C -1.717 173.517 176.094 -1.435 0.000 1.115 638 V CA -3.627 58.214 62.300 -0.766 0.000 0.998 638 V CB 2.815 34.406 31.823 -0.388 0.000 1.042 638 V HN -0.129 7.381 8.190 -1.134 0.000 0.433 639 C N 4.148 123.047 119.300 -0.668 0.000 2.517 639 C HA 0.003 4.141 4.460 -0.536 0.000 0.403 639 C C 0.849 175.487 174.990 -0.586 0.000 1.467 639 C CA -1.070 57.674 59.018 -0.456 0.000 1.542 639 C CB -0.240 27.545 27.740 0.074 0.000 2.482 639 C HN 0.345 8.423 8.230 -0.254 0.000 0.610 640 P HA -0.060 4.111 4.420 -0.416 0.000 0.230 640 P C -0.893 176.233 177.300 -0.290 0.000 1.158 640 P CA 1.695 64.516 63.100 -0.466 0.000 0.769 640 P CB -0.104 31.369 31.700 -0.380 0.000 0.807 641 L N -3.487 117.569 121.223 -0.277 0.000 2.269 641 L HA 0.101 4.392 4.340 -0.083 0.000 0.200 641 L C 1.088 177.910 176.870 -0.080 0.000 1.069 641 L CA 1.317 56.093 54.840 -0.107 0.000 0.804 641 L CB 0.558 42.617 42.059 -0.000 0.000 0.987 641 L HN -0.213 7.729 8.230 -0.383 0.059 0.468 642 C N -5.239 114.013 119.300 -0.080 0.000 3.230 642 C HA 0.449 4.883 4.460 -0.044 0.000 0.300 642 C C 1.122 176.073 174.990 -0.065 0.000 1.292 642 C CA -0.961 58.026 59.018 -0.051 0.000 1.707 642 C CB 2.631 30.359 27.740 -0.021 0.000 2.181 642 C HN -0.201 7.971 8.230 -0.096 0.000 0.655 643 G N 2.047 110.781 108.800 -0.110 0.000 2.179 643 G HA2 -0.368 3.565 3.960 -0.186 0.000 0.260 643 G HA3 -0.368 3.531 3.960 -0.102 0.000 0.260 643 G C -0.605 174.252 174.900 -0.071 0.000 0.977 643 G CA 0.311 45.337 45.100 -0.123 0.000 0.641 643 G HN -0.207 7.997 8.290 -0.144 0.000 0.533 644 V N 1.183 121.096 119.914 -0.002 0.000 3.003 644 V HA 0.103 4.246 4.120 0.038 0.000 0.305 644 V C -0.358 175.815 176.094 0.131 0.000 1.078 644 V CA -1.172 61.169 62.300 0.067 0.000 1.083 644 V CB 1.696 33.579 31.823 0.100 0.000 1.039 644 V HN -0.894 7.248 8.190 0.004 0.051 0.481 645 G N 1.400 110.285 108.800 0.141 0.000 2.621 645 G HA2 0.134 4.164 3.960 0.116 0.000 0.271 645 G HA3 0.134 4.163 3.960 0.115 0.000 0.271 645 G C 0.202 175.309 174.900 0.345 0.000 1.236 645 G CA -0.799 44.402 45.100 0.168 0.000 0.958 645 G HN 0.233 8.591 8.290 0.113 0.000 0.512 646 K N -0.301 120.242 120.400 0.237 0.000 2.209 646 K HA -0.359 4.165 4.320 0.340 0.000 0.204 646 K C 1.677 178.510 176.600 0.389 0.000 1.048 646 K CA 3.485 59.917 56.287 0.241 0.000 0.940 646 K CB -0.250 32.134 32.500 -0.194 0.000 0.729 646 K HN 0.496 8.827 8.250 0.134 0.000 0.451 647 D N -4.682 115.875 120.400 0.261 0.000 2.371 647 D HA -0.178 4.601 4.640 0.232 0.000 0.221 647 D C 0.653 177.115 176.300 0.270 0.000 0.986 647 D CA 1.452 55.590 54.000 0.231 0.000 0.899 647 D CB -1.644 39.239 40.800 0.138 0.000 0.902 647 D HN 0.059 8.509 8.370 0.203 0.042 0.530 648 Q N -2.817 117.192 119.800 0.348 0.000 2.247 648 Q HA 0.165 4.616 4.340 0.185 0.000 0.204 648 Q C -1.535 174.612 176.000 0.246 0.000 0.872 648 Q CA -0.693 55.258 55.803 0.246 0.000 0.951 648 Q CB 0.840 29.671 28.738 0.154 0.000 1.099 648 Q HN -0.635 7.834 8.270 0.426 0.057 0.501 649 F N -0.037 120.077 119.950 0.273 0.000 2.378 649 F HA 0.338 5.186 4.527 0.246 -0.174 0.325 649 F C -0.062 175.918 175.800 0.300 0.000 1.097 649 F CA -0.576 57.598 58.000 0.289 0.000 1.079 649 F CB 1.905 41.088 39.000 0.304 0.000 1.240 649 F HN -0.526 8.070 8.300 0.774 0.168 0.519 650 E N -1.057 119.384 120.200 0.401 0.000 2.393 650 E HA 0.377 4.954 4.350 0.379 0.000 0.273 650 E C -2.111 174.553 176.600 0.107 0.000 0.918 650 E CA -2.424 54.144 56.400 0.280 0.000 0.773 650 E CB 3.153 32.920 29.700 0.112 0.000 1.275 650 E HN 0.385 8.937 8.360 0.320 0.000 0.451 651 K N 2.566 122.806 120.400 -0.266 0.000 2.447 651 K HA -0.208 3.355 4.320 -1.262 0.000 0.281 651 K C -0.767 175.602 176.600 -0.386 0.000 1.031 651 K CA 1.309 57.129 56.287 -0.777 0.000 1.019 651 K CB 0.253 32.232 32.500 -0.869 0.000 0.918 651 K HN 0.426 8.584 8.250 -0.154 0.000 0.476 652 L N 6.515 127.516 121.223 -0.370 0.000 2.221 652 L HA 0.115 4.359 4.340 -0.160 0.000 0.202 652 L C -0.456 176.289 176.870 -0.208 0.000 1.074 652 L CA 1.036 55.749 54.840 -0.212 0.000 0.795 652 L CB 1.486 43.456 42.059 -0.148 0.000 0.960 652 L HN 0.567 8.401 8.230 -0.491 0.101 0.458 653 E N -4.494 115.548 120.200 -0.264 0.000 2.407 653 E HA 0.126 4.369 4.350 -0.178 0.000 0.279 653 E C -1.989 174.476 176.600 -0.225 0.000 1.012 653 E CA -1.346 54.935 56.400 -0.198 0.000 0.800 653 E CB 2.523 32.141 29.700 -0.136 0.000 1.276 653 E HN -0.519 7.636 8.360 -0.341 0.000 0.452 654 D N 0.000 120.304 120.400 -0.160 0.000 6.856 654 D HA 0.000 4.549 4.640 -0.151 0.000 0.175 654 D CA 0.000 53.924 54.000 -0.126 0.000 0.868 654 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 654 D HN 0.000 8.288 8.370 -0.137 0.000 0.683