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 3g9w_1_C DATA FIRST_RESID 750 DATA SEQUENCE GPKLLMIIHD RREFAKFEKE KMNAKWDTQE NPIYKSPIN 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 750 G HA2 0.000 nan 3.960 nan 0.000 0.244 750 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 750 G C 0.000 174.901 174.900 0.001 0.000 0.946 750 G CA 0.000 45.101 45.100 0.002 0.000 0.502 751 P HA -0.152 nan 4.420 nan 0.000 0.214 751 P C 1.907 179.205 177.300 -0.004 0.000 1.169 751 P CA 1.309 64.405 63.100 -0.007 0.000 0.908 751 P CB 0.369 32.064 31.700 -0.009 0.000 0.791 752 K N -0.453 119.947 120.400 -0.001 0.000 2.057 752 K HA -0.108 4.213 4.320 0.001 0.000 0.207 752 K C 1.962 178.568 176.600 0.009 0.000 1.049 752 K CA 0.915 57.203 56.287 0.002 0.000 0.931 752 K CB -1.360 31.140 32.500 0.001 0.000 0.714 752 K HN -0.050 nan 8.250 nan 0.000 0.440 753 L N 0.784 122.013 121.223 0.010 0.000 2.013 753 L HA -0.198 4.143 4.340 0.001 0.000 0.212 753 L C 1.841 178.725 176.870 0.024 0.000 1.073 753 L CA 1.919 56.768 54.840 0.015 0.000 0.753 753 L CB -0.939 41.127 42.059 0.012 0.000 0.890 753 L HN 0.310 nan 8.230 nan 0.000 0.432 754 L N -1.244 119.992 121.223 0.021 0.000 2.109 754 L HA -0.190 4.150 4.340 0.001 0.000 0.207 754 L C 2.730 179.630 176.870 0.051 0.000 1.086 754 L CA 0.940 55.800 54.840 0.032 0.000 0.760 754 L CB -0.273 41.796 42.059 0.016 0.000 0.910 754 L HN 0.275 nan 8.230 nan 0.000 0.437 755 M N -0.489 119.129 119.600 0.030 0.000 2.117 755 M HA -0.212 4.269 4.480 0.001 0.000 0.262 755 M C 2.286 178.638 176.300 0.087 0.000 1.065 755 M CA 1.838 57.162 55.300 0.040 0.000 1.114 755 M CB -0.391 32.213 32.600 0.007 0.000 1.361 755 M HN 0.182 nan 8.290 nan 0.000 0.408 756 I N 0.484 121.088 120.570 0.057 0.000 2.127 756 I HA -0.321 3.849 4.170 0.001 0.000 0.241 756 I C 2.328 178.486 176.117 0.069 0.000 1.075 756 I CA 1.514 62.845 61.300 0.052 0.000 1.334 756 I CB -0.447 37.570 38.000 0.029 0.000 1.040 756 I HN 0.245 nan 8.210 nan 0.000 0.405 757 I N 0.061 120.674 120.570 0.070 0.000 2.208 757 I HA -0.373 3.798 4.170 0.001 0.000 0.245 757 I C 2.683 178.853 176.117 0.089 0.000 1.097 757 I CA 1.836 63.177 61.300 0.069 0.000 1.363 757 I CB -0.626 37.410 38.000 0.060 0.000 1.051 757 I HN 0.339 nan 8.210 nan 0.000 0.413 758 H N 1.093 120.178 119.070 0.025 0.000 2.321 758 H HA -0.198 4.359 4.556 0.001 0.000 0.300 758 H C 1.852 177.205 175.328 0.042 0.000 1.087 758 H CA 2.119 58.184 56.048 0.029 0.000 1.319 758 H CB 0.017 29.791 29.762 0.020 0.000 1.379 758 H HN 0.217 nan 8.280 nan 0.000 0.501 759 D N 0.064 120.552 120.400 0.147 0.000 2.117 759 D HA -0.121 4.520 4.640 0.001 0.000 0.197 759 D C 2.299 178.636 176.300 0.062 0.000 0.987 759 D CA 1.066 55.121 54.000 0.092 0.000 0.829 759 D CB -0.176 40.679 40.800 0.092 0.000 0.961 759 D HN 0.452 nan 8.370 nan 0.000 0.460 760 R N 0.312 120.850 120.500 0.063 0.000 2.075 760 R HA 0.036 4.377 4.340 0.001 0.000 0.232 760 R C 2.438 178.800 176.300 0.104 0.000 1.126 760 R CA 0.681 56.842 56.100 0.100 0.000 0.963 760 R CB -0.063 30.281 30.300 0.072 0.000 0.858 760 R HN 0.124 nan 8.270 nan 0.000 0.435 761 R N 0.567 121.079 120.500 0.020 0.000 2.073 761 R HA -0.113 4.227 4.340 0.001 0.000 0.234 761 R C 2.162 178.441 176.300 -0.034 0.000 1.134 761 R CA 1.246 57.335 56.100 -0.019 0.000 0.952 761 R CB -0.043 30.216 30.300 -0.068 0.000 0.850 761 R HN 0.183 nan 8.270 nan 0.000 0.433 762 E N 0.074 120.218 120.200 -0.093 0.000 2.077 762 E HA -0.214 4.137 4.350 0.001 0.000 0.193 762 E C 1.724 178.374 176.600 0.083 0.000 0.989 762 E CA 1.059 57.422 56.400 -0.063 0.000 0.800 762 E CB -0.312 29.309 29.700 -0.133 0.000 0.746 762 E HN 0.312 nan 8.360 nan 0.000 0.452 763 F N 1.554 121.507 119.950 0.004 0.000 2.102 763 F HA -0.207 4.320 4.527 0.001 0.000 0.298 763 F C 2.304 178.180 175.800 0.127 0.000 1.105 763 F CA 1.670 59.719 58.000 0.082 0.000 1.239 763 F CB -0.121 38.912 39.000 0.055 0.000 0.991 763 F HN -0.001 nan 8.300 nan 0.000 0.474 764 A N 0.450 123.267 122.820 -0.005 0.000 1.908 764 A HA -0.228 4.093 4.320 0.001 0.000 0.218 764 A C 2.206 179.706 177.584 -0.139 0.000 1.181 764 A CA 1.930 53.895 52.037 -0.119 0.000 0.627 764 A CB -0.749 18.249 19.000 -0.004 0.000 0.818 764 A HN 0.483 nan 8.150 nan 0.000 0.445 765 K N -1.500 118.861 120.400 -0.066 0.000 2.063 765 K HA -0.174 4.147 4.320 0.001 0.000 0.208 765 K C 1.812 178.371 176.600 -0.067 0.000 1.048 765 K CA 1.768 58.021 56.287 -0.056 0.000 0.928 765 K CB -0.382 32.105 32.500 -0.022 0.000 0.713 765 K HN 0.606 nan 8.250 nan 0.000 0.442 766 F N 2.383 122.214 119.950 -0.198 0.000 2.113 766 F HA -0.176 4.352 4.527 0.001 0.000 0.297 766 F C 2.152 177.796 175.800 -0.260 0.000 1.103 766 F CA 1.336 59.215 58.000 -0.202 0.000 1.248 766 F CB 0.074 38.966 39.000 -0.179 0.000 0.999 766 F HN -0.046 nan 8.300 nan 0.000 0.475 767 E N 0.720 120.553 120.200 -0.612 0.000 2.118 767 E HA -0.255 4.096 4.350 0.001 0.000 0.195 767 E C 1.985 178.313 176.600 -0.452 0.000 0.992 767 E CA 1.396 57.401 56.400 -0.657 0.000 0.804 767 E CB -0.322 29.043 29.700 -0.559 0.000 0.741 767 E HN 0.341 nan 8.360 nan 0.000 0.458 768 K N 1.153 121.360 120.400 -0.322 0.000 2.021 768 K HA -0.094 4.227 4.320 0.001 0.000 0.205 768 K C 2.016 178.481 176.600 -0.225 0.000 1.047 768 K CA 1.057 57.212 56.287 -0.221 0.000 0.943 768 K CB -0.151 32.260 32.500 -0.149 0.000 0.725 768 K HN -0.132 nan 8.250 nan 0.000 0.439 769 E N 1.610 121.674 120.200 -0.226 0.000 2.118 769 E HA -0.237 4.114 4.350 0.001 0.000 0.195 769 E C 1.602 178.059 176.600 -0.239 0.000 0.992 769 E CA 1.703 57.991 56.400 -0.186 0.000 0.804 769 E CB -0.087 29.540 29.700 -0.121 0.000 0.741 769 E HN 0.543 nan 8.360 nan 0.000 0.458 770 K N -0.214 119.953 120.400 -0.388 0.000 2.280 770 K HA -0.096 4.225 4.320 0.001 0.000 0.202 770 K C 2.154 178.573 176.600 -0.302 0.000 1.047 770 K CA 1.330 57.379 56.287 -0.397 0.000 0.942 770 K CB -0.344 31.771 32.500 -0.643 0.000 0.739 770 K HN 0.114 nan 8.250 nan 0.000 0.457 771 M N 1.236 120.682 119.600 -0.258 0.000 2.446 771 M HA -0.061 4.420 4.480 0.001 0.000 0.263 771 M C 0.662 176.859 176.300 -0.171 0.000 1.066 771 M CA 1.037 56.224 55.300 -0.189 0.000 1.087 771 M CB -0.170 32.342 32.600 -0.148 0.000 1.406 771 M HN 0.242 nan 8.290 nan 0.000 0.459 772 N N 0.515 119.109 118.700 -0.175 0.000 2.412 772 N HA 0.128 4.869 4.740 0.001 0.000 0.184 772 N C 0.270 175.674 175.510 -0.176 0.000 1.101 772 N CA 0.181 53.144 53.050 -0.146 0.000 0.881 772 N CB -0.072 38.345 38.487 -0.115 0.000 0.969 772 N HN 0.169 nan 8.380 nan 0.000 0.459 773 A N 1.237 123.910 122.820 -0.245 0.000 2.498 773 A HA 0.107 4.427 4.320 0.001 0.000 0.239 773 A C 0.273 177.639 177.584 -0.365 0.000 1.068 773 A CA 0.130 51.987 52.037 -0.300 0.000 0.766 773 A CB 0.257 19.028 19.000 -0.382 0.000 1.003 773 A HN 0.086 nan 8.150 nan 0.000 0.497 774 K N 2.190 122.426 120.400 -0.274 0.000 2.240 774 K HA 0.157 4.478 4.320 0.001 0.000 0.271 774 K C -1.383 175.103 176.600 -0.190 0.000 1.018 774 K CA -0.051 56.116 56.287 -0.201 0.000 0.874 774 K CB 1.125 33.578 32.500 -0.078 0.000 1.098 774 K HN 0.717 nan 8.250 nan 0.000 0.458 775 W N 3.388 124.673 121.300 -0.024 0.000 2.505 775 W HA -0.079 4.582 4.660 0.001 0.000 0.332 775 W C 1.059 177.566 176.519 -0.020 0.000 1.434 775 W CA 0.016 57.346 57.345 -0.024 0.000 1.320 775 W CB 0.139 29.581 29.460 -0.030 0.000 1.363 775 W HN 0.500 nan 8.180 nan 0.000 0.565 776 D N 2.483 123.020 120.400 0.228 0.000 2.629 776 D HA -0.166 4.474 4.640 0.001 0.000 0.228 776 D C 1.610 177.979 176.300 0.115 0.000 1.127 776 D CA 1.067 55.142 54.000 0.127 0.000 0.855 776 D CB 1.216 42.079 40.800 0.105 0.000 1.180 776 D HN 0.513 nan 8.370 nan 0.000 0.484 777 T N 2.492 117.090 114.554 0.073 0.000 2.718 777 T HA -0.289 4.062 4.350 0.001 0.000 0.266 777 T C 0.753 175.480 174.700 0.045 0.000 1.033 777 T CA 1.798 63.931 62.100 0.055 0.000 1.151 777 T CB 0.018 68.907 68.868 0.036 0.000 0.853 777 T HN 0.594 nan 8.240 nan 0.000 0.466 778 Q N 0.247 120.074 119.800 0.044 0.000 2.372 778 Q HA 0.340 4.680 4.340 0.001 0.000 0.273 778 Q C -1.436 174.577 176.000 0.022 0.000 1.078 778 Q CA -0.730 55.089 55.803 0.026 0.000 0.806 778 Q CB 1.686 30.437 28.738 0.022 0.000 1.332 778 Q HN 0.444 nan 8.270 nan 0.000 0.435 779 E N 1.911 122.107 120.200 -0.006 0.000 2.331 779 E HA 0.081 4.432 4.350 0.001 0.000 0.272 779 E C -0.428 176.168 176.600 -0.007 0.000 1.036 779 E CA -0.562 55.818 56.400 -0.034 0.000 0.864 779 E CB 0.619 30.264 29.700 -0.092 0.000 1.035 779 E HN 0.413 nan 8.360 nan 0.000 0.408 780 N N 3.687 122.388 118.700 0.002 0.000 2.332 780 N HA -0.060 4.681 4.740 0.001 0.000 0.274 780 N C -1.860 173.695 175.510 0.075 0.000 1.351 780 N CA -1.053 52.028 53.050 0.052 0.000 0.875 780 N CB 0.566 39.106 38.487 0.089 0.000 1.140 780 N HN 0.242 nan 8.380 nan 0.000 0.489 781 P HA -0.035 nan 4.420 nan 0.000 0.226 781 P C 1.012 178.350 177.300 0.064 0.000 1.153 781 P CA 0.917 64.049 63.100 0.053 0.000 0.777 781 P CB 0.040 31.762 31.700 0.036 0.000 0.794 782 I N -6.456 114.159 120.570 0.074 0.000 3.976 782 I HA 0.242 4.412 4.170 0.001 0.000 0.337 782 I C 0.278 176.437 176.117 0.071 0.000 1.359 782 I CA -0.816 60.517 61.300 0.056 0.000 1.098 782 I CB -0.564 37.458 38.000 0.037 0.000 1.027 782 I HN -0.265 nan 8.210 nan 0.000 0.394 783 Y N 4.069 124.367 120.300 -0.002 0.000 2.717 783 Y HA 0.162 4.712 4.550 0.001 0.000 0.330 783 Y C -0.196 175.700 175.900 -0.007 0.000 1.217 783 Y CA 0.314 58.411 58.100 -0.005 0.000 1.506 783 Y CB 0.480 38.932 38.460 -0.013 0.000 1.268 783 Y HN 0.154 nan 8.280 nan 0.000 0.561 784 K N 4.922 124.895 120.400 -0.712 0.000 2.358 784 K HA 0.288 4.609 4.320 0.001 0.000 0.260 784 K C -0.319 175.810 176.600 -0.786 0.000 0.956 784 K CA -0.846 55.125 56.287 -0.527 0.000 0.834 784 K CB 1.761 34.092 32.500 -0.282 0.000 1.102 784 K HN 0.610 nan 8.250 nan 0.000 0.431 785 S N 2.781 118.228 115.700 -0.422 0.000 2.563 785 S HA 0.123 4.593 4.470 0.001 0.000 0.284 785 S C -1.865 172.633 174.600 -0.170 0.000 1.331 785 S CA -0.908 57.170 58.200 -0.203 0.000 1.047 785 S CB 0.199 63.395 63.200 -0.007 0.000 0.859 785 S HN 0.311 nan 8.310 nan 0.000 0.514 786 P HA 0.324 nan 4.420 nan 0.000 0.277 786 P C -0.689 176.586 177.300 -0.042 0.000 1.276 786 P CA -0.497 62.563 63.100 -0.067 0.000 0.788 786 P CB 0.383 32.069 31.700 -0.023 0.000 1.114 787 I N 0.937 121.488 120.570 -0.032 0.000 2.954 787 I HA 0.295 4.465 4.170 0.001 0.000 0.312 787 I C -0.779 175.331 176.117 -0.013 0.000 1.391 787 I CA -0.762 60.525 61.300 -0.022 0.000 0.906 787 I CB -1.237 36.749 38.000 -0.024 0.000 2.079 787 I HN 0.105 nan 8.210 nan 0.000 0.618 788 N N 0.000 118.696 118.700 -0.007 0.000 1.763 788 N HA 0.000 4.741 4.740 0.001 0.000 0.220 788 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 788 N CB 0.000 38.489 38.487 0.003 0.000 1.341 788 N HN 0.000 nan 8.380 nan 0.000 0.667