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 2ysv_1_A DATA FIRST_RESID 748 DATA SEQUENCE GSSGSSGEKP YVCQECGKAF TQSSCLSIHR RVHTGESGPS SG 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 748 G HA2 0.000 nan 3.960 nan 0.000 0.244 748 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 748 G C 0.000 174.899 174.900 -0.001 0.000 0.946 748 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 749 S N 0.078 115.777 115.700 -0.002 0.000 2.542 749 S HA 0.419 4.887 4.470 -0.003 0.000 0.293 749 S C -0.680 173.918 174.600 -0.003 0.000 1.089 749 S CA -0.296 57.902 58.200 -0.003 0.000 0.961 749 S CB 1.261 64.459 63.200 -0.004 0.000 1.062 749 S HN -0.033 8.275 8.310 -0.002 0.000 0.483 750 S N 3.310 119.008 115.700 -0.004 0.000 2.718 750 S HA 0.150 4.617 4.470 -0.003 0.000 0.300 750 S C -0.019 174.578 174.600 -0.005 0.000 1.117 750 S CA -0.130 58.068 58.200 -0.004 0.000 1.002 750 S CB 1.241 64.439 63.200 -0.004 0.000 1.092 750 S HN 0.317 8.624 8.310 -0.004 0.000 0.542 751 G N 2.319 111.116 108.800 -0.005 0.000 3.860 751 G HA2 0.099 4.056 3.960 -0.006 0.000 0.269 751 G HA3 0.099 4.056 3.960 -0.005 0.000 0.269 751 G C -1.520 173.376 174.900 -0.007 0.000 1.112 751 G CA -0.042 45.055 45.100 -0.006 0.000 1.674 751 G HN 0.367 8.654 8.290 -0.004 0.000 0.628 752 S N 0.865 116.560 115.700 -0.008 0.000 2.611 752 S HA 0.142 4.607 4.470 -0.009 0.000 0.268 752 S C -1.466 173.126 174.600 -0.012 0.000 1.156 752 S CA -0.575 57.620 58.200 -0.009 0.000 0.817 752 S CB 1.917 65.112 63.200 -0.009 0.000 1.122 752 S HN -0.562 7.683 8.310 -0.008 0.060 0.466 753 S N 0.037 115.729 115.700 -0.014 0.000 2.722 753 S HA 0.294 4.811 4.470 -0.018 -0.058 0.292 753 S C 0.344 174.929 174.600 -0.024 0.000 1.135 753 S CA -0.532 57.657 58.200 -0.018 0.000 1.003 753 S CB 1.494 64.683 63.200 -0.018 0.000 1.067 753 S HN -0.075 8.227 8.310 -0.013 0.000 0.546 754 G N -0.166 108.615 108.800 -0.032 0.000 2.173 754 G HA2 -0.248 3.678 3.960 -0.056 0.000 0.174 754 G HA3 -0.248 3.688 3.960 -0.040 0.000 0.174 754 G C -0.955 173.918 174.900 -0.045 0.000 1.025 754 G CA -0.029 45.045 45.100 -0.044 0.000 0.706 754 G HN 0.229 8.500 8.290 -0.031 0.000 0.499 755 E N 0.444 120.622 120.200 -0.037 0.000 2.055 755 E HA 0.052 4.388 4.350 -0.024 0.000 0.274 755 E C -0.215 176.367 176.600 -0.030 0.000 0.949 755 E CA -0.931 55.453 56.400 -0.027 0.000 0.775 755 E CB 0.056 29.747 29.700 -0.015 0.000 1.097 755 E HN -0.216 8.124 8.360 -0.034 0.000 0.404 756 K N 3.222 123.601 120.400 -0.035 0.000 3.974 756 K HA -0.269 4.038 4.320 -0.021 0.000 0.280 756 K C -1.685 174.867 176.600 -0.080 0.000 0.949 756 K CA -0.065 56.210 56.287 -0.020 0.000 0.817 756 K CB -1.919 30.613 32.500 0.053 0.000 1.535 756 K HN 0.308 8.537 8.250 -0.035 0.000 0.444 757 P HA -0.201 4.135 4.420 -0.140 0.000 0.217 757 P C -0.866 176.334 177.300 -0.167 0.000 1.151 757 P CA 1.391 64.341 63.100 -0.249 0.000 0.849 757 P CB 0.176 31.633 31.700 -0.405 0.000 0.787 758 Y N -2.682 117.654 120.300 0.060 0.000 2.783 758 Y HA -0.159 4.443 4.550 0.085 0.000 0.359 758 Y C -0.490 175.469 175.900 0.098 0.000 1.220 758 Y CA 0.422 58.578 58.100 0.092 0.000 1.649 758 Y CB -1.747 36.783 38.460 0.117 0.000 1.273 758 Y HN -0.325 7.578 8.280 -0.600 0.017 0.506 759 V N 2.962 122.985 119.914 0.182 0.000 2.462 759 V HA 0.092 4.244 4.120 0.054 0.000 0.288 759 V C -0.164 175.985 176.094 0.090 0.000 1.020 759 V CA -1.111 61.240 62.300 0.084 0.000 0.857 759 V CB 2.331 34.166 31.823 0.019 0.000 1.013 759 V HN -0.126 8.166 8.190 0.170 0.000 0.431 760 C N 8.285 127.639 119.300 0.089 0.000 2.641 760 C HA -0.105 4.483 4.460 0.214 0.000 0.412 760 C C 0.248 175.298 174.990 0.101 0.000 1.312 760 C CA 1.293 60.404 59.018 0.155 0.000 1.838 760 C CB 0.730 28.595 27.740 0.208 0.000 2.682 760 C HN 0.555 8.803 8.230 0.030 0.000 0.627 761 Q N 4.151 124.025 119.800 0.124 0.000 2.369 761 Q HA 0.048 4.421 4.340 0.055 0.000 0.254 761 Q C 0.998 177.050 176.000 0.087 0.000 0.858 761 Q CA 1.577 57.426 55.803 0.078 0.000 0.961 761 Q CB 0.441 29.212 28.738 0.055 0.000 1.119 761 Q HN 0.436 8.800 8.270 0.156 0.000 0.538 762 E N -0.090 120.183 120.200 0.120 0.000 2.049 762 E HA -0.210 4.146 4.350 0.011 0.000 0.198 762 E C 1.154 177.841 176.600 0.146 0.000 1.007 762 E CA 2.227 58.670 56.400 0.072 0.000 0.809 762 E CB 0.323 29.954 29.700 -0.115 0.000 0.749 762 E HN 0.500 8.952 8.360 0.153 0.000 0.450 763 C N -6.235 113.233 119.300 0.279 0.000 2.689 763 C HA 0.398 4.949 4.460 0.152 0.000 0.336 763 C C 0.435 175.476 174.990 0.085 0.000 1.304 763 C CA -1.789 57.348 59.018 0.197 0.000 1.860 763 C CB 1.999 29.888 27.740 0.248 0.000 2.405 763 C HN -0.483 7.992 8.230 0.408 0.000 0.557 764 G N 2.190 111.029 108.800 0.065 0.000 2.520 764 G HA2 -0.297 3.836 3.960 -0.009 0.000 0.264 764 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.264 764 G C -1.044 173.799 174.900 -0.096 0.000 1.140 764 G CA -0.021 45.072 45.100 -0.011 0.000 1.012 764 G HN 0.225 8.589 8.290 0.123 0.000 0.511 765 K N -0.012 120.271 120.400 -0.194 0.000 2.345 765 K HA 0.253 4.393 4.320 -0.300 0.000 0.255 765 K C -1.725 174.490 176.600 -0.642 0.000 0.934 765 K CA -1.257 54.789 56.287 -0.401 0.000 0.801 765 K CB 3.024 35.223 32.500 -0.501 0.000 1.137 765 K HN -0.127 8.033 8.250 -0.149 0.000 0.424 766 A N 3.317 125.788 122.820 -0.581 0.000 2.248 766 A HA 0.205 4.244 4.320 -0.467 0.000 0.316 766 A C -1.126 175.970 177.584 -0.814 0.000 1.101 766 A CA -0.530 51.184 52.037 -0.537 0.000 0.875 766 A CB 1.420 20.286 19.000 -0.224 0.000 1.207 766 A HN 0.203 8.099 8.150 -0.424 0.000 0.504 767 F N -2.191 117.747 119.950 -0.020 0.000 2.573 767 F HA 0.172 4.677 4.527 -0.036 0.000 0.316 767 F C 0.400 176.204 175.800 0.007 0.000 1.148 767 F CA -0.568 57.421 58.000 -0.018 0.000 0.940 767 F CB 2.468 41.456 39.000 -0.019 0.000 1.214 767 F HN 0.369 8.645 8.300 -0.040 0.000 0.448 768 T N 2.352 117.018 114.554 0.188 0.000 2.867 768 T HA -0.221 4.180 4.350 0.085 0.000 0.268 768 T C 0.316 175.080 174.700 0.108 0.000 1.057 768 T CA 1.712 63.877 62.100 0.109 0.000 1.136 768 T CB 0.417 69.328 68.868 0.073 0.000 0.874 768 T HN 0.338 8.700 8.240 0.202 0.000 0.466 769 Q N -0.900 118.970 119.800 0.117 0.000 2.166 769 Q HA 0.193 4.572 4.340 0.065 0.000 0.226 769 Q C -1.312 174.742 176.000 0.090 0.000 0.989 769 Q CA -0.959 54.886 55.803 0.071 0.000 0.966 769 Q CB 2.033 30.781 28.738 0.017 0.000 1.173 769 Q HN -0.036 8.301 8.270 0.147 0.022 0.509 770 S N -0.953 114.777 115.700 0.050 0.000 2.718 770 S HA 0.155 4.708 4.470 0.138 0.000 0.300 770 S C -0.593 173.942 174.600 -0.109 0.000 1.117 770 S CA -0.477 57.751 58.200 0.047 0.000 1.002 770 S CB 1.363 64.626 63.200 0.105 0.000 1.092 770 S HN -0.009 8.318 8.310 0.029 0.000 0.542 771 S N -1.761 113.774 115.700 -0.275 0.000 3.521 771 S HA -0.340 3.860 4.470 -0.450 0.000 0.328 771 S C 0.442 174.875 174.600 -0.278 0.000 1.165 771 S CA 0.941 58.954 58.200 -0.313 0.000 0.941 771 S CB -1.266 61.819 63.200 -0.192 0.000 0.951 771 S HN 0.370 8.426 8.310 -0.425 0.000 0.539 772 C N -1.732 117.372 119.300 -0.326 0.000 2.524 772 C HA -0.079 4.115 4.460 -0.444 0.000 0.284 772 C C 1.440 176.077 174.990 -0.588 0.000 1.346 772 C CA 1.817 60.504 59.018 -0.553 0.000 1.739 772 C CB 0.499 27.718 27.740 -0.868 0.000 2.119 772 C HN 0.265 8.301 8.230 -0.268 0.033 0.501 773 L N 1.422 122.473 121.223 -0.287 0.000 2.187 773 L HA -0.283 4.240 4.340 0.306 0.000 0.213 773 L C 0.828 177.731 176.870 0.056 0.000 1.100 773 L CA 2.848 57.750 54.840 0.103 0.000 0.765 773 L CB -0.697 41.534 42.059 0.287 0.000 0.904 773 L HN 0.258 8.386 8.230 -0.170 0.000 0.437 774 S N -0.535 115.112 115.700 -0.087 0.000 2.354 774 S HA -0.351 4.102 4.470 -0.027 0.000 0.219 774 S C 2.204 176.781 174.600 -0.039 0.000 1.035 774 S CA 3.664 61.824 58.200 -0.066 0.000 1.037 774 S CB -0.623 62.505 63.200 -0.121 0.000 0.956 774 S HN -0.101 8.066 8.310 -0.182 0.035 0.428 775 I N 0.097 120.620 120.570 -0.079 0.000 2.454 775 I HA -0.418 3.724 4.170 -0.048 0.000 0.254 775 I C 1.781 177.889 176.117 -0.015 0.000 1.156 775 I CA 2.743 64.007 61.300 -0.060 0.000 1.433 775 I CB -0.325 37.620 38.000 -0.091 0.000 1.082 775 I HN -0.623 7.509 8.210 -0.131 0.000 0.432 776 H N 0.887 119.897 119.070 -0.100 0.000 2.321 776 H HA -0.307 4.222 4.556 -0.045 0.000 0.300 776 H C 2.447 177.804 175.328 0.049 0.000 1.087 776 H CA 3.790 59.823 56.048 -0.025 0.000 1.319 776 H CB 0.029 29.836 29.762 0.074 0.000 1.379 776 H HN -0.420 7.756 8.280 0.016 0.114 0.501 777 R N -2.178 118.309 120.500 -0.022 0.000 2.159 777 R HA -0.392 3.945 4.340 -0.005 0.000 0.237 777 R C 2.381 178.665 176.300 -0.026 0.000 1.131 777 R CA 3.561 59.654 56.100 -0.011 0.000 0.982 777 R CB -0.308 30.029 30.300 0.061 0.000 0.868 777 R HN -0.228 8.109 8.270 0.112 0.000 0.453 778 R N -3.551 116.929 120.500 -0.032 0.000 2.081 778 R HA -0.229 4.102 4.340 -0.015 0.000 0.235 778 R C 1.206 177.490 176.300 -0.028 0.000 1.131 778 R CA 1.980 58.066 56.100 -0.024 0.000 0.960 778 R CB -0.332 29.953 30.300 -0.024 0.000 0.856 778 R HN -0.555 7.553 8.270 -0.027 0.146 0.436 779 V N -9.689 110.193 119.914 -0.053 0.000 2.993 779 V HA 0.171 4.280 4.120 -0.018 0.000 0.377 779 V C -0.515 175.539 176.094 -0.066 0.000 1.318 779 V CA -1.067 61.208 62.300 -0.042 0.000 1.312 779 V CB -0.597 31.209 31.823 -0.027 0.000 1.342 779 V HN -0.718 7.331 8.190 -0.078 0.095 0.544 780 H N 4.426 123.387 119.070 -0.183 0.000 2.579 780 H HA 0.286 4.720 4.556 -0.203 0.000 0.289 780 H C -0.826 174.446 175.328 -0.094 0.000 1.270 780 H CA -1.322 54.602 56.048 -0.207 0.000 1.060 780 H CB -0.807 28.764 29.762 -0.318 0.000 1.554 780 H HN -0.441 7.760 8.280 0.006 0.082 0.515 781 T N -1.102 113.509 114.554 0.095 0.000 2.929 781 T HA 0.101 4.462 4.350 0.019 0.000 0.284 781 T C 0.271 175.005 174.700 0.057 0.000 1.014 781 T CA -0.424 61.703 62.100 0.046 0.000 1.051 781 T CB 1.116 69.996 68.868 0.020 0.000 1.028 781 T HN -0.787 7.416 8.240 0.066 0.076 0.485 782 G N 1.510 110.328 108.800 0.031 0.000 2.829 782 G HA2 -0.351 3.620 3.960 0.019 0.000 0.628 782 G HA3 -0.351 3.630 3.960 0.034 0.000 0.628 782 G C -1.574 173.354 174.900 0.046 0.000 1.412 782 G CA -0.610 44.509 45.100 0.032 0.000 0.864 782 G HN 0.012 8.310 8.290 0.013 0.000 0.544 783 E N -0.735 119.487 120.200 0.037 0.000 2.428 783 E HA 0.261 4.649 4.350 0.063 0.000 0.259 783 E C -1.240 175.385 176.600 0.041 0.000 0.930 783 E CA -0.938 55.488 56.400 0.043 0.000 0.823 783 E CB 1.840 31.555 29.700 0.025 0.000 1.403 783 E HN -0.063 8.314 8.360 0.028 0.000 0.415 784 S N -0.652 115.072 115.700 0.040 0.000 2.540 784 S HA 0.234 4.721 4.470 0.028 0.000 0.275 784 S C -0.636 173.979 174.600 0.026 0.000 1.123 784 S CA -0.167 58.053 58.200 0.033 0.000 0.907 784 S CB 0.777 64.000 63.200 0.039 0.000 1.081 784 S HN 0.245 8.580 8.310 0.042 0.000 0.476 785 G N 4.177 112.989 108.800 0.020 0.000 2.658 785 G HA2 0.400 4.370 3.960 0.016 0.000 0.292 785 G HA3 0.400 4.368 3.960 0.013 0.000 0.292 785 G C -2.322 172.585 174.900 0.013 0.000 1.320 785 G CA -0.384 44.726 45.100 0.015 0.000 0.933 785 G HN -0.021 8.280 8.290 0.019 0.000 0.476 786 P HA -0.184 4.241 4.420 0.009 0.000 0.217 786 P C -0.497 176.808 177.300 0.008 0.000 1.148 786 P CA 0.628 63.733 63.100 0.009 0.000 0.834 786 P CB 0.661 32.365 31.700 0.007 0.000 0.783 787 S N -0.563 115.142 115.700 0.008 0.000 2.466 787 S HA -0.054 4.420 4.470 0.006 0.000 0.286 787 S C -0.869 173.736 174.600 0.008 0.000 1.221 787 S CA 0.418 58.623 58.200 0.007 0.000 1.091 787 S CB -0.227 62.977 63.200 0.007 0.000 0.956 787 S HN -0.292 7.990 8.310 0.009 0.033 0.501 788 S N 5.116 120.820 115.700 0.007 0.000 2.569 788 S HA 0.357 4.832 4.470 0.009 0.000 0.280 788 S C 0.067 174.671 174.600 0.007 0.000 1.111 788 S CA -0.933 57.272 58.200 0.008 0.000 0.887 788 S CB 2.062 65.267 63.200 0.008 0.000 1.095 788 S HN -0.177 8.137 8.310 0.007 0.000 0.476 789 G N 0.000 108.804 108.800 0.007 0.000 5.446 789 G HA2 0.000 nan 3.960 nan 0.000 0.244 789 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 789 G CA 0.000 45.103 45.100 0.006 0.000 0.502 789 G HN 0.000 8.294 8.290 0.007 0.000 0.925