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 1n13_1_G DATA FIRST_RESID 12 DATA SEQUENCE FKLPNTVSLV AGSSEGETPL NAFDGALLNA GIGNVNLIRI S 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.801 175.800 0.002 0.000 0.967 12 F CA 0.000 58.001 58.000 0.002 0.000 1.383 12 F CB 0.000 39.001 39.000 0.002 0.000 1.145 13 K N 5.674 125.419 120.400 -1.091 0.000 2.598 13 K HA 0.616 4.935 4.320 -0.001 0.000 0.271 13 K C -2.210 173.918 176.600 -0.787 0.000 0.947 13 K CA -1.108 54.680 56.287 -0.832 0.000 0.854 13 K CB 2.006 34.304 32.500 -0.337 0.000 1.401 13 K HN 0.706 nan 8.250 nan 0.000 0.415 14 L N 1.217 122.136 121.223 -0.507 0.000 2.439 14 L HA 0.450 4.789 4.340 -0.001 0.000 0.259 14 L C -1.933 174.837 176.870 -0.167 0.000 1.129 14 L CA -2.224 52.453 54.840 -0.273 0.000 0.803 14 L CB 0.389 42.361 42.059 -0.146 0.000 1.161 14 L HN 0.521 nan 8.230 nan 0.000 0.462 15 P HA 0.045 nan 4.420 nan 0.000 0.266 15 P C -0.683 176.581 177.300 -0.059 0.000 1.195 15 P CA 0.000 63.060 63.100 -0.068 0.000 0.768 15 P CB 0.342 32.018 31.700 -0.040 0.000 0.838 16 N N -0.975 117.694 118.700 -0.051 0.000 2.197 16 N HA 0.090 4.829 4.740 -0.001 0.000 0.228 16 N C -0.671 174.822 175.510 -0.029 0.000 1.212 16 N CA -0.320 52.705 53.050 -0.041 0.000 0.883 16 N CB 0.046 38.506 38.487 -0.045 0.000 1.107 16 N HN 0.361 nan 8.380 nan 0.000 0.519 17 T N -2.603 111.935 114.554 -0.026 0.000 2.916 17 T HA 0.719 5.068 4.350 -0.001 0.000 0.305 17 T C -1.146 173.545 174.700 -0.016 0.000 1.119 17 T CA -0.733 61.356 62.100 -0.019 0.000 1.008 17 T CB 1.902 70.759 68.868 -0.018 0.000 1.129 17 T HN -0.148 nan 8.240 nan 0.000 0.480 18 V N 1.948 121.855 119.914 -0.012 0.000 2.638 18 V HA 0.726 4.846 4.120 -0.001 0.000 0.306 18 V C -0.455 175.633 176.094 -0.009 0.000 1.052 18 V CA -0.757 61.538 62.300 -0.009 0.000 0.885 18 V CB 2.234 34.053 31.823 -0.007 0.000 0.999 18 V HN 1.127 nan 8.190 nan 0.000 0.424 19 S N 5.124 120.819 115.700 -0.008 0.000 2.561 19 S HA 0.678 5.148 4.470 -0.001 0.000 0.303 19 S C -0.676 173.918 174.600 -0.009 0.000 1.110 19 S CA -0.569 57.625 58.200 -0.009 0.000 1.034 19 S CB 1.388 64.582 63.200 -0.011 0.000 1.010 19 S HN 0.535 nan 8.310 nan 0.000 0.482 20 L N 3.884 125.102 121.223 -0.009 0.000 2.265 20 L HA 0.686 5.025 4.340 -0.001 0.000 0.288 20 L C -0.123 176.739 176.870 -0.012 0.000 1.058 20 L CA -0.716 54.119 54.840 -0.008 0.000 0.809 20 L CB 0.866 42.921 42.059 -0.006 0.000 1.179 20 L HN 0.487 nan 8.230 nan 0.000 0.429 21 V N 0.599 120.504 119.914 -0.015 0.000 3.040 21 V HA 1.048 5.168 4.120 -0.001 0.000 0.312 21 V C -0.563 175.516 176.094 -0.025 0.000 1.115 21 V CA -0.625 61.662 62.300 -0.022 0.000 0.998 21 V CB 1.886 33.692 31.823 -0.028 0.000 1.042 21 V HN 0.858 nan 8.190 nan 0.000 0.433 22 A N 0.659 123.462 122.820 -0.029 0.000 2.604 22 A HA 1.055 5.375 4.320 -0.001 0.000 0.295 22 A C -0.259 177.301 177.584 -0.039 0.000 1.067 22 A CA -0.055 51.963 52.037 -0.031 0.000 0.683 22 A CB 1.535 20.524 19.000 -0.019 0.000 1.281 22 A HN 2.493 nan 8.150 nan 0.000 0.407 23 G N -0.465 108.307 108.800 -0.047 0.000 2.576 23 G HA2 0.817 4.777 3.960 -0.001 0.000 0.290 23 G HA3 0.817 4.777 3.960 -0.001 0.000 0.290 23 G C -0.796 174.076 174.900 -0.047 0.000 1.442 23 G CA 0.330 45.401 45.100 -0.049 0.000 0.792 23 G HN 2.084 nan 8.290 nan 0.000 0.491 24 S N -1.599 114.077 115.700 -0.039 0.000 2.607 24 S HA 0.910 5.379 4.470 -0.001 0.000 0.273 24 S C -0.767 173.818 174.600 -0.026 0.000 1.148 24 S CA -0.146 58.037 58.200 -0.028 0.000 0.833 24 S CB 1.886 65.078 63.200 -0.013 0.000 1.130 24 S HN 2.052 nan 8.310 nan 0.000 0.470 25 S N -0.033 115.658 115.700 -0.015 0.000 2.597 25 S HA 0.445 4.914 4.470 -0.001 0.000 0.274 25 S C -1.913 172.690 174.600 0.005 0.000 1.132 25 S CA -0.604 57.590 58.200 -0.009 0.000 0.835 25 S CB 1.437 64.625 63.200 -0.019 0.000 1.092 25 S HN 0.744 nan 8.310 nan 0.000 0.457 26 E N 0.526 120.730 120.200 0.006 0.000 2.312 26 E HA 0.686 5.035 4.350 -0.001 0.000 0.259 26 E C 0.222 176.832 176.600 0.016 0.000 1.122 26 E CA -0.308 56.099 56.400 0.012 0.000 0.922 26 E CB 1.518 31.223 29.700 0.008 0.000 1.109 26 E HN 0.872 nan 8.360 nan 0.000 0.442 27 G N 0.135 108.947 108.800 0.020 0.000 2.667 27 G HA2 0.161 4.121 3.960 -0.001 0.000 0.294 27 G HA3 0.161 4.121 3.960 -0.001 0.000 0.294 27 G C -0.013 174.900 174.900 0.022 0.000 1.467 27 G CA -0.499 44.616 45.100 0.024 0.000 0.852 27 G HN 0.379 nan 8.290 nan 0.000 0.521 28 E N -0.773 119.439 120.200 0.020 0.000 2.274 28 E HA 0.008 4.357 4.350 -0.001 0.000 0.194 28 E C 1.244 177.855 176.600 0.018 0.000 0.996 28 E CA 1.441 57.851 56.400 0.016 0.000 0.840 28 E CB 0.199 29.907 29.700 0.014 0.000 0.772 28 E HN 0.619 nan 8.360 nan 0.000 0.491 29 T N -3.920 110.648 114.554 0.024 0.000 2.864 29 T HA 0.256 4.605 4.350 -0.001 0.000 0.299 29 T C -2.538 172.182 174.700 0.034 0.000 1.166 29 T CA -1.939 60.175 62.100 0.023 0.000 1.007 29 T CB 1.989 70.869 68.868 0.020 0.000 1.219 29 T HN -0.373 nan 8.240 nan 0.000 0.506 30 P HA -0.029 nan 4.420 nan 0.000 0.215 30 P C 1.625 178.968 177.300 0.072 0.000 1.153 30 P CA 0.369 63.492 63.100 0.040 0.000 0.853 30 P CB 0.025 31.731 31.700 0.010 0.000 0.788 31 L N -0.501 120.753 121.223 0.051 0.000 2.093 31 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 31 L C 1.764 178.717 176.870 0.138 0.000 1.085 31 L CA 1.850 56.741 54.840 0.086 0.000 0.755 31 L CB -1.280 40.802 42.059 0.037 0.000 0.904 31 L HN -0.061 nan 8.230 nan 0.000 0.435 32 N N -0.449 118.303 118.700 0.087 0.000 2.270 32 N HA -0.072 4.667 4.740 -0.001 0.000 0.181 32 N C 1.755 177.310 175.510 0.075 0.000 1.016 32 N CA 1.236 54.329 53.050 0.071 0.000 0.870 32 N CB -0.050 38.463 38.487 0.043 0.000 0.979 32 N HN 0.453 nan 8.380 nan 0.000 0.431 33 A N 0.606 123.478 122.820 0.087 0.000 1.897 33 A HA -0.093 4.227 4.320 -0.001 0.000 0.215 33 A C 2.030 179.676 177.584 0.103 0.000 1.181 33 A CA 0.677 52.760 52.037 0.077 0.000 0.620 33 A CB -0.801 18.243 19.000 0.074 0.000 0.821 33 A HN 0.264 nan 8.150 nan 0.000 0.443 34 F N 1.206 121.156 119.950 0.000 0.000 2.102 34 F HA -0.174 4.352 4.527 -0.000 0.000 0.298 34 F C 1.887 177.687 175.800 0.000 0.000 1.105 34 F CA 2.107 60.107 58.000 0.001 0.000 1.239 34 F CB -0.303 38.698 39.000 0.001 0.000 0.991 34 F HN 0.340 nan 8.300 nan 0.000 0.474 35 D N -0.180 120.272 120.400 0.087 0.000 2.104 35 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 35 D C 2.474 178.725 176.300 -0.081 0.000 0.994 35 D CA 1.695 55.687 54.000 -0.014 0.000 0.830 35 D CB -0.896 39.941 40.800 0.062 0.000 0.959 35 D HN 0.349 nan 8.370 nan 0.000 0.452 36 G N -0.001 108.775 108.800 -0.040 0.000 2.422 36 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.218 36 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.218 36 G C 1.708 176.559 174.900 -0.082 0.000 1.146 36 G CA 1.221 46.294 45.100 -0.045 0.000 0.769 36 G HN 0.443 nan 8.290 nan 0.000 0.547 37 A N 0.676 123.423 122.820 -0.122 0.000 1.898 37 A HA 0.108 4.428 4.320 -0.001 0.000 0.216 37 A C 2.420 179.883 177.584 -0.201 0.000 1.181 37 A CA 1.205 53.152 52.037 -0.150 0.000 0.620 37 A CB -0.347 18.554 19.000 -0.165 0.000 0.819 37 A HN 0.337 nan 8.150 nan 0.000 0.442 38 L N -0.783 120.257 121.223 -0.306 0.000 2.046 38 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 38 L C 2.596 179.379 176.870 -0.146 0.000 1.077 38 L CA 1.163 55.843 54.840 -0.267 0.000 0.747 38 L CB -0.888 40.977 42.059 -0.323 0.000 0.896 38 L HN 0.363 nan 8.230 nan 0.000 0.432 39 L N 0.030 121.184 121.223 -0.115 0.000 2.046 39 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 39 L C 2.537 179.370 176.870 -0.060 0.000 1.077 39 L CA 1.470 56.268 54.840 -0.070 0.000 0.747 39 L CB -0.679 41.349 42.059 -0.052 0.000 0.896 39 L HN 0.442 nan 8.230 nan 0.000 0.432 40 N N 0.169 118.829 118.700 -0.065 0.000 2.289 40 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 40 N C 1.682 177.162 175.510 -0.051 0.000 1.016 40 N CA 1.189 54.208 53.050 -0.051 0.000 0.872 40 N CB 0.208 38.666 38.487 -0.049 0.000 0.973 40 N HN 0.336 nan 8.380 nan 0.000 0.433 41 A N -0.186 122.593 122.820 -0.068 0.000 2.072 41 A HA 0.277 4.597 4.320 -0.001 0.000 0.216 41 A C 1.544 179.098 177.584 -0.050 0.000 1.156 41 A CA 1.225 53.226 52.037 -0.061 0.000 0.701 41 A CB -0.221 18.731 19.000 -0.080 0.000 0.816 41 A HN 0.452 nan 8.150 nan 0.000 0.458 42 G N -0.652 108.118 108.800 -0.051 0.000 2.179 42 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.220 42 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.220 42 G C 0.469 175.346 174.900 -0.039 0.000 0.990 42 G CA 0.183 45.260 45.100 -0.039 0.000 0.646 42 G HN 1.233 nan 8.290 nan 0.000 0.517 43 I N -2.226 118.312 120.570 -0.052 0.000 3.424 43 I HA 0.604 4.773 4.170 -0.001 0.000 0.339 43 I C 1.315 177.399 176.117 -0.054 0.000 1.549 43 I CA 0.148 61.420 61.300 -0.046 0.000 1.049 43 I CB 0.310 38.284 38.000 -0.043 0.000 1.439 43 I HN 0.019 nan 8.210 nan 0.000 0.500 44 G N 1.496 110.262 108.800 -0.056 0.000 2.572 44 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.216 44 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.216 44 G C 0.802 175.686 174.900 -0.026 0.000 1.133 44 G CA 0.171 45.238 45.100 -0.055 0.000 0.791 44 G HN 0.416 nan 8.290 nan 0.000 0.538 45 N N 0.264 118.953 118.700 -0.019 0.000 2.321 45 N HA 0.178 4.918 4.740 -0.001 0.000 0.242 45 N C -0.068 175.440 175.510 -0.002 0.000 1.141 45 N CA 0.046 53.092 53.050 -0.007 0.000 0.864 45 N CB 1.459 39.941 38.487 -0.007 0.000 1.100 45 N HN 0.300 nan 8.380 nan 0.000 0.510 46 V N -2.616 117.298 119.914 -0.001 0.000 3.074 46 V HA 0.564 4.684 4.120 -0.001 0.000 0.314 46 V C -0.309 175.795 176.094 0.016 0.000 1.117 46 V CA -1.191 61.112 62.300 0.005 0.000 1.014 46 V CB 2.245 34.069 31.823 0.001 0.000 1.057 46 V HN -0.109 nan 8.190 nan 0.000 0.438 47 N N 2.395 121.108 118.700 0.020 0.000 2.414 47 N HA 0.455 5.194 4.740 -0.001 0.000 0.256 47 N C -0.757 174.774 175.510 0.035 0.000 1.029 47 N CA -0.142 52.927 53.050 0.031 0.000 0.948 47 N CB 1.407 39.910 38.487 0.027 0.000 1.102 47 N HN 0.651 nan 8.380 nan 0.000 0.496 48 L N 3.482 124.736 121.223 0.052 0.000 2.290 48 L HA 0.354 4.694 4.340 -0.001 0.000 0.284 48 L C 0.201 177.102 176.870 0.052 0.000 1.078 48 L CA -0.431 54.442 54.840 0.055 0.000 0.815 48 L CB 0.799 42.908 42.059 0.084 0.000 1.162 48 L HN 0.252 nan 8.230 nan 0.000 0.435 49 I N 4.464 125.058 120.570 0.040 0.000 2.337 49 I HA 0.244 4.413 4.170 -0.001 0.000 0.285 49 I C 0.525 176.663 176.117 0.035 0.000 1.041 49 I CA -0.302 61.018 61.300 0.034 0.000 1.199 49 I CB 0.892 38.909 38.000 0.027 0.000 1.370 49 I HN 0.647 nan 8.210 nan 0.000 0.470 50 R N 7.025 127.548 120.500 0.038 0.000 2.458 50 R HA 0.257 4.596 4.340 -0.001 0.000 0.303 50 R C -0.155 176.161 176.300 0.027 0.000 1.013 50 R CA -0.064 56.058 56.100 0.037 0.000 1.026 50 R CB 0.414 30.736 30.300 0.037 0.000 0.948 50 R HN 0.646 nan 8.270 nan 0.000 0.417 51 I N 1.424 122.009 120.570 0.026 0.000 2.437 51 I HA 0.479 4.649 4.170 -0.001 0.000 0.298 51 I C -0.241 175.888 176.117 0.020 0.000 0.984 51 I CA -0.658 60.655 61.300 0.022 0.000 1.214 51 I CB 2.052 40.065 38.000 0.020 0.000 1.365 51 I HN 0.581 nan 8.210 nan 0.000 0.469 52 S N 0.000 115.710 115.700 0.017 0.000 0.000 52 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 52 S CA 0.000 58.209 58.200 0.014 0.000 0.000 52 S CB 0.000 63.207 63.200 0.012 0.000 0.000 52 S HN 0.000 nan 8.310 nan 0.000 0.000