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_D DATA FIRST_RESID 750 DATA SEQUENCE GPKLLMIIHD RREFAKFEKE KMNAKWDTQE NPIYKSPINN 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 3.960 3.960 0.000 0.000 0.244 750 G C 0.000 174.900 174.900 -0.000 0.000 0.946 750 G CA 0.000 45.100 45.100 0.001 0.000 0.502 751 P HA 0.011 nan 4.420 nan 0.000 0.217 751 P C 1.397 178.696 177.300 -0.002 0.000 1.151 751 P CA 1.063 64.160 63.100 -0.006 0.000 0.828 751 P CB 0.311 32.006 31.700 -0.008 0.000 0.788 752 K N -0.129 120.272 120.400 0.001 0.000 2.103 752 K HA -0.045 4.275 4.320 0.000 0.000 0.204 752 K C 2.274 178.881 176.600 0.011 0.000 1.052 752 K CA 0.509 56.799 56.287 0.005 0.000 0.945 752 K CB -0.620 31.882 32.500 0.003 0.000 0.722 752 K HN 0.008 nan 8.250 nan 0.000 0.443 753 L N 0.777 122.006 121.223 0.011 0.000 2.017 753 L HA -0.149 4.191 4.340 0.000 0.000 0.208 753 L C 1.903 178.788 176.870 0.025 0.000 1.073 753 L CA 1.358 56.208 54.840 0.016 0.000 0.745 753 L CB -0.154 41.913 42.059 0.012 0.000 0.894 753 L HN 0.203 nan 8.230 nan 0.000 0.432 754 L N -0.754 120.482 121.223 0.022 0.000 2.093 754 L HA -0.213 4.128 4.340 0.000 0.000 0.208 754 L C 2.672 179.575 176.870 0.056 0.000 1.085 754 L CA 1.598 56.457 54.840 0.033 0.000 0.755 754 L CB -0.452 41.615 42.059 0.014 0.000 0.904 754 L HN 0.466 nan 8.230 nan 0.000 0.435 755 M N 0.137 119.760 119.600 0.038 0.000 2.080 755 M HA -0.251 4.229 4.480 0.000 0.000 0.260 755 M C 2.295 178.653 176.300 0.096 0.000 1.068 755 M CA 1.987 57.321 55.300 0.058 0.000 1.109 755 M CB -0.134 32.480 32.600 0.024 0.000 1.342 755 M HN 0.131 nan 8.290 nan 0.000 0.405 756 I N 0.534 121.140 120.570 0.059 0.000 2.127 756 I HA -0.344 3.826 4.170 0.000 0.000 0.241 756 I C 2.412 178.567 176.117 0.062 0.000 1.075 756 I CA 1.607 62.936 61.300 0.049 0.000 1.334 756 I CB -0.549 37.467 38.000 0.027 0.000 1.040 756 I HN 0.394 nan 8.210 nan 0.000 0.405 757 I N 0.141 120.751 120.570 0.067 0.000 2.151 757 I HA -0.396 3.774 4.170 0.000 0.000 0.243 757 I C 2.701 178.871 176.117 0.087 0.000 1.080 757 I CA 1.933 63.273 61.300 0.067 0.000 1.339 757 I CB -0.610 37.427 38.000 0.062 0.000 1.039 757 I HN 0.329 nan 8.210 nan 0.000 0.409 758 H N 1.128 120.212 119.070 0.024 0.000 2.290 758 H HA -0.227 4.329 4.556 0.000 0.000 0.298 758 H C 1.863 177.215 175.328 0.040 0.000 1.087 758 H CA 2.301 58.365 56.048 0.028 0.000 1.291 758 H CB -0.109 29.664 29.762 0.019 0.000 1.369 758 H HN 0.242 nan 8.280 nan 0.000 0.492 759 D N -0.013 120.426 120.400 0.064 0.000 2.123 759 D HA -0.129 4.511 4.640 0.000 0.000 0.196 759 D C 2.346 178.655 176.300 0.015 0.000 0.992 759 D CA 1.178 55.189 54.000 0.017 0.000 0.833 759 D CB -0.202 40.634 40.800 0.060 0.000 0.954 759 D HN 0.459 nan 8.370 nan 0.000 0.455 760 R N 0.205 120.727 120.500 0.037 0.000 2.092 760 R HA 0.059 4.399 4.340 0.000 0.000 0.231 760 R C 2.441 178.798 176.300 0.095 0.000 1.119 760 R CA 0.612 56.764 56.100 0.088 0.000 0.970 760 R CB -0.017 30.323 30.300 0.066 0.000 0.864 760 R HN 0.121 nan 8.270 nan 0.000 0.440 761 R N 0.543 121.050 120.500 0.012 0.000 2.073 761 R HA -0.116 4.225 4.340 0.000 0.000 0.234 761 R C 2.110 178.385 176.300 -0.042 0.000 1.134 761 R CA 1.209 57.297 56.100 -0.020 0.000 0.952 761 R CB -0.054 30.215 30.300 -0.052 0.000 0.850 761 R HN 0.167 nan 8.270 nan 0.000 0.433 762 E N 0.163 120.291 120.200 -0.120 0.000 2.085 762 E HA -0.215 4.135 4.350 0.000 0.000 0.194 762 E C 1.707 178.346 176.600 0.064 0.000 0.994 762 E CA 1.058 57.405 56.400 -0.089 0.000 0.801 762 E CB -0.362 29.229 29.700 -0.183 0.000 0.743 762 E HN 0.239 nan 8.360 nan 0.000 0.453 763 F N 1.547 121.484 119.950 -0.021 0.000 2.095 763 F HA -0.181 4.346 4.527 0.000 0.000 0.298 763 F C 2.251 178.124 175.800 0.121 0.000 1.104 763 F CA 1.589 59.625 58.000 0.059 0.000 1.232 763 F CB -0.465 38.555 39.000 0.033 0.000 0.987 763 F HN -0.011 nan 8.300 nan 0.000 0.475 764 A N 0.206 123.019 122.820 -0.012 0.000 1.933 764 A HA -0.201 4.119 4.320 0.000 0.000 0.218 764 A C 2.283 179.783 177.584 -0.140 0.000 1.175 764 A CA 1.797 53.759 52.037 -0.123 0.000 0.628 764 A CB -0.714 18.281 19.000 -0.007 0.000 0.814 764 A HN 0.461 nan 8.150 nan 0.000 0.444 765 K N -1.420 118.941 120.400 -0.066 0.000 2.032 765 K HA -0.166 4.154 4.320 0.000 0.000 0.209 765 K C 1.806 178.366 176.600 -0.066 0.000 1.048 765 K CA 1.763 58.017 56.287 -0.054 0.000 0.927 765 K CB -0.383 32.105 32.500 -0.019 0.000 0.712 765 K HN 0.596 nan 8.250 nan 0.000 0.441 766 F N 2.420 122.253 119.950 -0.194 0.000 2.146 766 F HA -0.161 4.367 4.527 0.000 0.000 0.298 766 F C 2.048 177.698 175.800 -0.250 0.000 1.096 766 F CA 1.343 59.228 58.000 -0.193 0.000 1.275 766 F CB 0.022 38.925 39.000 -0.161 0.000 1.008 766 F HN -0.049 nan 8.300 nan 0.000 0.480 767 E N 0.776 120.629 120.200 -0.579 0.000 2.160 767 E HA -0.249 4.101 4.350 0.000 0.000 0.195 767 E C 1.987 178.320 176.600 -0.446 0.000 0.991 767 E CA 1.396 57.413 56.400 -0.639 0.000 0.810 767 E CB -0.310 29.058 29.700 -0.553 0.000 0.742 767 E HN 0.385 nan 8.360 nan 0.000 0.466 768 K N 1.066 121.274 120.400 -0.320 0.000 2.067 768 K HA -0.083 4.237 4.320 0.000 0.000 0.203 768 K C 2.016 178.479 176.600 -0.227 0.000 1.048 768 K CA 1.000 57.155 56.287 -0.220 0.000 0.954 768 K CB -0.072 32.340 32.500 -0.147 0.000 0.737 768 K HN -0.145 nan 8.250 nan 0.000 0.444 769 E N 1.607 121.667 120.200 -0.233 0.000 2.110 769 E HA -0.222 4.128 4.350 0.000 0.000 0.193 769 E C 1.588 178.037 176.600 -0.251 0.000 0.988 769 E CA 1.483 57.767 56.400 -0.193 0.000 0.804 769 E CB -0.061 29.561 29.700 -0.129 0.000 0.745 769 E HN 0.520 nan 8.360 nan 0.000 0.458 770 K N -0.212 119.944 120.400 -0.407 0.000 2.280 770 K HA -0.107 4.213 4.320 0.000 0.000 0.202 770 K C 1.701 178.116 176.600 -0.309 0.000 1.047 770 K CA 1.130 57.167 56.287 -0.416 0.000 0.942 770 K CB -0.152 31.940 32.500 -0.681 0.000 0.739 770 K HN 0.040 nan 8.250 nan 0.000 0.457 771 M N 1.465 120.909 119.600 -0.259 0.000 2.557 771 M HA -0.002 4.478 4.480 0.000 0.000 0.259 771 M C 0.589 176.791 176.300 -0.163 0.000 1.086 771 M CA 0.869 56.057 55.300 -0.186 0.000 1.096 771 M CB -0.916 31.600 32.600 -0.141 0.000 1.424 771 M HN 0.191 nan 8.290 nan 0.000 0.488 772 N N 1.061 119.659 118.700 -0.170 0.000 2.467 772 N HA 0.114 4.854 4.740 0.000 0.000 0.184 772 N C 0.439 175.846 175.510 -0.171 0.000 1.106 772 N CA 0.160 53.126 53.050 -0.140 0.000 0.892 772 N CB -0.040 38.378 38.487 -0.115 0.000 0.969 772 N HN 0.252 nan 8.380 nan 0.000 0.454 773 A N 1.043 123.716 122.820 -0.244 0.000 2.498 773 A HA 0.129 4.449 4.320 0.000 0.000 0.239 773 A C 0.256 177.617 177.584 -0.371 0.000 1.068 773 A CA 0.114 51.964 52.037 -0.312 0.000 0.766 773 A CB 0.239 18.992 19.000 -0.412 0.000 1.003 773 A HN 0.132 nan 8.150 nan 0.000 0.497 774 K N 1.677 121.905 120.400 -0.287 0.000 2.185 774 K HA 0.245 4.565 4.320 0.000 0.000 0.269 774 K C -1.441 175.028 176.600 -0.218 0.000 0.987 774 K CA -0.054 56.110 56.287 -0.205 0.000 0.865 774 K CB 1.267 33.720 32.500 -0.078 0.000 1.090 774 K HN 0.710 nan 8.250 nan 0.000 0.450 775 W N 2.271 123.557 121.300 -0.023 0.000 2.303 775 W HA -0.001 4.659 4.660 -0.000 0.000 0.318 775 W C 1.038 177.546 176.519 -0.018 0.000 1.362 775 W CA -0.082 57.250 57.345 -0.023 0.000 1.234 775 W CB 0.348 29.790 29.460 -0.029 0.000 1.248 775 W HN 0.674 nan 8.180 nan 0.000 0.546 776 D N 1.275 121.799 120.400 0.207 0.000 2.336 776 D HA -0.004 4.636 4.640 0.000 0.000 0.229 776 D C 0.068 176.431 176.300 0.106 0.000 1.061 776 D CA 0.635 54.703 54.000 0.114 0.000 0.875 776 D CB 0.294 41.139 40.800 0.074 0.000 0.904 776 D HN 0.185 nan 8.370 nan 0.000 0.525 777 T N -1.997 112.637 114.554 0.134 0.000 2.927 777 T HA 0.047 4.397 4.350 0.000 0.000 0.350 777 T C -0.165 174.556 174.700 0.035 0.000 1.746 777 T CA -0.549 61.592 62.100 0.070 0.000 1.081 777 T CB 1.015 69.913 68.868 0.050 0.000 1.551 777 T HN -0.107 nan 8.240 nan 0.000 0.489 778 Q N 0.696 120.487 119.800 -0.014 0.000 2.269 778 Q HA 0.289 4.629 4.340 0.000 0.000 0.201 778 Q C 0.052 175.977 176.000 -0.124 0.000 0.946 778 Q CA 0.929 56.683 55.803 -0.081 0.000 0.877 778 Q CB 0.298 28.998 28.738 -0.064 0.000 0.963 778 Q HN 0.656 nan 8.270 nan 0.000 0.472 779 E N -0.139 120.014 120.200 -0.078 0.000 2.400 779 E HA 0.093 4.443 4.350 0.000 0.000 0.285 779 E C -1.809 174.771 176.600 -0.033 0.000 1.005 779 E CA -0.595 55.748 56.400 -0.096 0.000 0.816 779 E CB 1.003 30.634 29.700 -0.114 0.000 1.220 779 E HN 0.028 nan 8.360 nan 0.000 0.426 780 N N 2.836 121.521 118.700 -0.024 0.000 2.452 780 N HA 0.093 4.833 4.740 0.000 0.000 0.266 780 N C -1.817 173.738 175.510 0.075 0.000 1.209 780 N CA -1.256 51.820 53.050 0.042 0.000 0.929 780 N CB 0.958 39.492 38.487 0.078 0.000 1.063 780 N HN 0.180 nan 8.380 nan 0.000 0.472 781 P HA -0.104 nan 4.420 nan 0.000 0.216 781 P C 0.954 178.295 177.300 0.068 0.000 1.150 781 P CA 1.247 64.379 63.100 0.054 0.000 0.837 781 P CB -0.011 31.712 31.700 0.037 0.000 0.786 782 I N -6.122 114.494 120.570 0.077 0.000 3.861 782 I HA 0.213 4.383 4.170 0.000 0.000 0.329 782 I C 0.223 176.388 176.117 0.079 0.000 1.321 782 I CA -0.777 60.560 61.300 0.061 0.000 1.126 782 I CB -0.734 37.290 38.000 0.041 0.000 1.018 782 I HN -0.232 nan 8.210 nan 0.000 0.407 783 Y N 3.733 124.033 120.300 0.000 0.000 2.526 783 Y HA 0.294 4.844 4.550 0.000 0.000 0.330 783 Y C -0.229 175.669 175.900 -0.004 0.000 1.156 783 Y CA 0.105 58.204 58.100 -0.002 0.000 1.419 783 Y CB 0.520 38.975 38.460 -0.007 0.000 1.250 783 Y HN 0.141 nan 8.280 nan 0.000 0.540 784 K N 4.731 124.735 120.400 -0.660 0.000 2.323 784 K HA 0.302 4.622 4.320 0.000 0.000 0.259 784 K C -0.399 175.746 176.600 -0.759 0.000 0.947 784 K CA -0.908 55.077 56.287 -0.503 0.000 0.819 784 K CB 1.849 34.194 32.500 -0.258 0.000 1.109 784 K HN 0.609 nan 8.250 nan 0.000 0.429 785 S N 2.520 117.962 115.700 -0.431 0.000 2.568 785 S HA 0.057 4.527 4.470 0.000 0.000 0.282 785 S C -1.564 172.932 174.600 -0.173 0.000 1.338 785 S CA -1.207 56.856 58.200 -0.229 0.000 1.045 785 S CB 0.479 63.660 63.200 -0.031 0.000 0.873 785 S HN 0.361 nan 8.310 nan 0.000 0.516 786 P HA -0.137 nan 4.420 nan 0.000 0.217 786 P C 1.185 178.453 177.300 -0.054 0.000 1.148 786 P CA 1.228 64.286 63.100 -0.069 0.000 0.828 786 P CB -0.162 31.522 31.700 -0.026 0.000 0.783 787 I N -5.205 115.341 120.570 -0.041 0.000 3.291 787 I HA 0.044 4.214 4.170 0.000 0.000 0.279 787 I C 0.641 176.736 176.117 -0.038 0.000 1.294 787 I CA 1.404 62.686 61.300 -0.030 0.000 1.428 787 I CB -0.445 37.545 38.000 -0.017 0.000 1.070 787 I HN -0.152 nan 8.210 nan 0.000 0.478 788 N N 1.833 120.498 118.700 -0.059 0.000 2.235 788 N HA 0.216 4.956 4.740 0.000 0.000 0.231 788 N C -0.617 174.849 175.510 -0.073 0.000 1.177 788 N CA 0.011 53.025 53.050 -0.060 0.000 0.874 788 N CB 0.349 38.799 38.487 -0.062 0.000 1.097 788 N HN 0.628 nan 8.380 nan 0.000 0.518 789 N N 0.000 118.654 118.700 -0.077 0.000 1.763 789 N HA 0.000 4.740 4.740 0.000 0.000 0.220 789 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 789 N CB 0.000 38.418 38.487 -0.115 0.000 1.341 789 N HN 0.000 nan 8.380 nan 0.000 0.667