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 2cyu_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSPAIRRLLA EHNLDASAIK GTGVGGRLTR EDVEKHLAK 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 2 L HA 0.000 4.341 4.340 0.002 0.000 0.249 2 L C 0.000 176.871 176.870 0.002 0.000 1.165 2 L CA 0.000 54.841 54.840 0.002 0.000 0.813 2 L CB 0.000 42.060 42.059 0.003 0.000 0.961 3 S N 2.665 118.366 115.700 0.001 0.000 3.527 3 S HA -0.093 4.377 4.470 -0.000 0.000 0.409 3 S C -1.607 172.994 174.600 0.002 0.000 0.900 3 S CA -0.454 57.747 58.200 0.001 0.000 1.320 3 S CB 0.418 63.618 63.200 0.001 0.000 0.915 3 S HN 0.107 8.418 8.310 0.001 0.000 0.575 4 P HA 0.032 4.455 4.420 0.005 0.000 0.264 4 P C -0.764 176.537 177.300 0.002 0.000 1.537 4 P CA -0.277 62.825 63.100 0.003 0.000 1.189 4 P CB -0.745 30.957 31.700 0.003 0.000 1.687 5 A N 5.577 128.399 122.820 0.003 0.000 2.119 5 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 5 A C 0.798 178.384 177.584 0.003 0.000 1.153 5 A CA 2.388 54.425 52.037 0.001 0.000 0.692 5 A CB -0.226 18.776 19.000 0.002 0.000 0.799 5 A HN -0.054 8.099 8.150 0.004 0.000 0.458 6 I N -1.842 118.733 120.570 0.009 0.000 2.493 6 I HA -0.384 3.799 4.170 0.022 0.000 0.254 6 I C 0.752 176.876 176.117 0.011 0.000 1.160 6 I CA 1.454 62.764 61.300 0.016 0.000 1.445 6 I CB 0.029 38.041 38.000 0.021 0.000 1.086 6 I HN -0.308 7.860 8.210 0.009 0.047 0.433 7 R N -0.424 120.078 120.500 0.005 0.000 2.139 7 R HA -0.406 3.937 4.340 0.004 0.000 0.243 7 R C 1.944 178.237 176.300 -0.011 0.000 1.145 7 R CA 3.806 59.906 56.100 -0.000 0.000 0.976 7 R CB -0.481 29.818 30.300 -0.002 0.000 0.866 7 R HN -0.456 7.693 8.270 0.004 0.123 0.449 8 R N -1.403 119.087 120.500 -0.017 0.000 2.070 8 R HA -0.246 4.069 4.340 -0.042 0.000 0.227 8 R C 2.266 178.527 176.300 -0.065 0.000 1.147 8 R CA 2.074 58.150 56.100 -0.039 0.000 0.924 8 R CB -1.103 29.176 30.300 -0.035 0.000 0.827 8 R HN -0.608 7.524 8.270 -0.011 0.132 0.431 9 L N 0.558 121.752 121.223 -0.047 0.000 2.051 9 L HA -0.357 3.863 4.340 -0.200 0.000 0.214 9 L C 2.092 178.953 176.870 -0.014 0.000 1.076 9 L CA 3.674 58.480 54.840 -0.056 0.000 0.758 9 L CB -0.295 41.804 42.059 0.067 0.000 0.890 9 L HN -0.721 7.496 8.230 -0.022 0.000 0.433 10 L N -1.992 119.246 121.223 0.025 0.000 1.970 10 L HA -0.518 3.875 4.340 0.089 0.000 0.212 10 L C 1.563 178.439 176.870 0.009 0.000 1.071 10 L CA 3.223 58.090 54.840 0.044 0.000 0.751 10 L CB -0.317 41.760 42.059 0.030 0.000 0.889 10 L HN 0.526 8.650 8.230 0.019 0.117 0.432 11 A N -3.883 118.924 122.820 -0.022 0.000 2.067 11 A HA -0.247 4.064 4.320 -0.015 0.000 0.219 11 A C 1.321 178.857 177.584 -0.079 0.000 1.158 11 A CA 1.962 53.978 52.037 -0.034 0.000 0.661 11 A CB -0.434 18.547 19.000 -0.031 0.000 0.801 11 A HN -0.415 7.722 8.150 -0.022 0.000 0.452 12 E N -0.683 119.422 120.200 -0.159 0.000 2.001 12 E HA -0.392 3.840 4.350 -0.195 0.000 0.195 12 E C 2.033 178.456 176.600 -0.295 0.000 1.002 12 E CA 2.192 58.417 56.400 -0.292 0.000 0.819 12 E CB 0.293 29.684 29.700 -0.516 0.000 0.769 12 E HN 0.254 8.286 8.360 -0.145 0.241 0.454 13 H N -4.911 114.145 119.070 -0.023 0.000 2.561 13 H HA -0.077 4.460 4.556 -0.031 0.000 0.278 13 H C -0.398 174.917 175.328 -0.021 0.000 1.014 13 H CA 0.819 56.848 56.048 -0.031 0.000 1.211 13 H CB 0.063 29.794 29.762 -0.052 0.000 1.365 13 H HN -0.486 7.393 8.280 -0.668 0.000 0.594 14 N N -2.772 115.956 118.700 0.048 0.000 2.648 14 N HA -0.372 4.378 4.740 0.018 0.000 0.265 14 N C -1.159 174.381 175.510 0.050 0.000 1.100 14 N CA 1.188 54.258 53.050 0.034 0.000 0.715 14 N CB -1.891 36.608 38.487 0.020 0.000 0.881 14 N HN -0.346 7.845 8.380 0.001 0.189 0.548 15 L N -0.338 120.919 121.223 0.057 0.000 2.391 15 L HA 0.226 4.597 4.340 0.050 0.000 0.266 15 L C -0.912 175.983 176.870 0.042 0.000 1.035 15 L CA -1.595 53.277 54.840 0.055 0.000 0.877 15 L CB 1.781 43.882 42.059 0.069 0.000 1.504 15 L HN -0.758 7.507 8.230 0.058 0.000 0.503 16 D N -0.481 119.943 120.400 0.042 0.000 2.462 16 D HA 0.194 4.850 4.640 0.027 0.000 0.245 16 D C -0.263 176.057 176.300 0.033 0.000 1.122 16 D CA -1.365 52.654 54.000 0.031 0.000 0.864 16 D CB 1.084 41.900 40.800 0.026 0.000 1.098 16 D HN 0.066 8.466 8.370 0.049 0.000 0.541 17 A N 4.522 127.360 122.820 0.030 0.000 2.159 17 A HA -0.249 4.091 4.320 0.034 0.000 0.222 17 A C 0.966 178.563 177.584 0.023 0.000 1.163 17 A CA 2.064 54.117 52.037 0.028 0.000 0.664 17 A CB -0.286 18.727 19.000 0.022 0.000 0.803 17 A HN 0.613 8.779 8.150 0.027 0.000 0.470 18 S N -2.508 113.203 115.700 0.020 0.000 2.767 18 S HA -0.052 4.426 4.470 0.013 0.000 0.253 18 S C -0.328 174.281 174.600 0.015 0.000 1.082 18 S CA 0.154 58.362 58.200 0.015 0.000 1.148 18 S CB -0.839 62.368 63.200 0.012 0.000 0.808 18 S HN -0.624 7.834 8.310 0.020 -0.136 0.466 19 A N -0.157 122.675 122.820 0.020 0.000 2.653 19 A HA 0.253 4.579 4.320 0.010 0.000 0.248 19 A C -0.935 176.657 177.584 0.012 0.000 1.211 19 A CA 0.489 52.536 52.037 0.017 0.000 0.991 19 A CB 1.437 20.455 19.000 0.030 0.000 1.252 19 A HN -0.097 7.953 8.150 0.024 0.115 0.593 20 I N -0.760 119.820 120.570 0.016 0.000 2.910 20 I HA 0.324 4.490 4.170 -0.006 0.000 0.310 20 I C -0.606 175.513 176.117 0.004 0.000 1.043 20 I CA -1.391 59.916 61.300 0.010 0.000 1.053 20 I CB 2.679 40.698 38.000 0.032 0.000 1.242 20 I HN -0.663 7.559 8.210 0.020 0.000 0.452 21 K N 4.048 124.446 120.400 -0.003 0.000 2.414 21 K HA 0.165 4.484 4.320 -0.001 0.000 0.251 21 K C -0.341 176.260 176.600 0.001 0.000 1.037 21 K CA -0.918 55.367 56.287 -0.003 0.000 0.980 21 K CB 0.471 32.966 32.500 -0.010 0.000 1.280 21 K HN 0.251 8.496 8.250 -0.009 0.000 0.451 22 G N 3.153 111.957 108.800 0.006 0.000 2.272 22 G HA2 -0.143 3.823 3.960 0.010 0.000 0.274 22 G HA3 -0.143 3.822 3.960 0.009 0.000 0.274 22 G C -0.145 174.758 174.900 0.004 0.000 1.136 22 G CA 0.282 45.387 45.100 0.007 0.000 1.098 22 G HN 0.426 8.720 8.290 0.006 0.000 0.425 23 T N 6.108 120.665 114.554 0.004 0.000 3.317 23 T HA -0.078 4.273 4.350 0.000 0.000 0.250 23 T C 0.885 175.587 174.700 0.003 0.000 1.106 23 T CA 0.501 62.602 62.100 0.002 0.000 0.986 23 T CB -0.148 68.720 68.868 0.001 0.000 1.010 23 T HN -0.288 8.191 8.240 0.005 -0.236 0.560 24 G N 0.831 109.633 108.800 0.004 0.000 3.186 24 G HA2 -0.087 3.875 3.960 0.004 0.000 0.214 24 G HA3 -0.087 4.065 3.960 0.005 -0.189 0.214 24 G C -1.486 173.416 174.900 0.003 0.000 1.222 24 G CA -0.101 45.001 45.100 0.004 0.000 0.921 24 G HN -0.537 7.648 8.290 0.005 0.108 0.504 25 V N -1.638 118.278 119.914 0.002 0.000 3.708 25 V HA -0.340 3.780 4.120 0.001 0.000 0.505 25 V C 1.040 177.135 176.094 0.002 0.000 0.682 25 V CA 1.090 63.391 62.300 0.002 0.000 2.034 25 V CB -0.143 31.681 31.823 0.002 0.000 2.447 25 V HN -0.614 7.423 8.190 0.002 0.155 0.509 26 G N 5.676 114.477 108.800 0.002 0.000 2.176 26 G HA2 -0.288 3.673 3.960 0.002 0.000 0.232 26 G HA3 -0.288 3.674 3.960 0.002 0.000 0.232 26 G C 0.501 175.403 174.900 0.003 0.000 0.986 26 G CA -0.145 44.957 45.100 0.002 0.000 0.643 26 G HN 0.576 8.866 8.290 0.001 0.000 0.522 27 G N -1.107 107.695 108.800 0.003 0.000 2.136 27 G HA2 -0.418 3.669 3.960 0.004 0.000 0.242 27 G HA3 -0.418 3.545 3.960 0.004 0.000 0.242 27 G C -0.219 174.684 174.900 0.005 0.000 0.989 27 G CA -0.175 44.927 45.100 0.004 0.000 0.682 27 G HN 0.326 8.550 8.290 0.003 0.068 0.522 28 R N 0.622 121.125 120.500 0.005 0.000 2.357 28 R HA -0.139 4.204 4.340 0.006 0.000 0.330 28 R C -0.382 175.922 176.300 0.008 0.000 1.102 28 R CA -0.525 55.579 56.100 0.006 0.000 0.974 28 R CB -0.325 29.978 30.300 0.005 0.000 1.002 28 R HN -0.423 7.808 8.270 0.004 0.042 0.463 29 L N 5.710 126.939 121.223 0.010 0.000 2.516 29 L HA -0.184 4.164 4.340 0.013 0.000 0.288 29 L C -0.187 176.691 176.870 0.013 0.000 1.246 29 L CA 1.527 56.374 54.840 0.013 0.000 0.844 29 L CB 0.816 42.884 42.059 0.015 0.000 1.106 29 L HN -0.184 8.052 8.230 0.009 0.000 0.509 30 T N 0.369 114.932 114.554 0.015 0.000 2.923 30 T HA 0.155 4.513 4.350 0.013 0.000 0.311 30 T C -0.192 174.519 174.700 0.019 0.000 1.183 30 T CA -1.386 60.723 62.100 0.015 0.000 1.020 30 T CB 2.280 71.155 68.868 0.012 0.000 1.165 30 T HN -0.181 8.070 8.240 0.017 0.000 0.482 31 R N 2.141 122.652 120.500 0.018 0.000 2.189 31 R HA -0.205 4.151 4.340 0.027 0.000 0.223 31 R C 1.393 177.707 176.300 0.022 0.000 1.092 31 R CA 2.294 58.407 56.100 0.022 0.000 0.989 31 R CB 0.043 30.355 30.300 0.020 0.000 0.876 31 R HN 0.671 8.951 8.270 0.016 0.000 0.457 32 E N -3.123 117.088 120.200 0.018 0.000 2.268 32 E HA -0.260 4.100 4.350 0.017 0.000 0.195 32 E C 1.392 178.005 176.600 0.021 0.000 0.995 32 E CA 2.624 59.034 56.400 0.017 0.000 0.836 32 E CB -0.348 29.359 29.700 0.013 0.000 0.763 32 E HN 0.367 8.695 8.360 0.016 0.042 0.491 33 D N -0.211 120.203 120.400 0.024 0.000 2.355 33 D HA -0.012 4.643 4.640 0.026 0.000 0.233 33 D C 2.077 178.408 176.300 0.052 0.000 0.997 33 D CA 2.489 56.507 54.000 0.030 0.000 0.920 33 D CB 0.068 40.882 40.800 0.023 0.000 1.063 33 D HN -0.755 7.598 8.370 0.023 0.032 0.465 34 V N -0.362 119.585 119.914 0.054 0.000 2.428 34 V HA -0.553 3.627 4.120 0.100 0.000 0.255 34 V C 1.919 178.046 176.094 0.055 0.000 1.080 34 V CA 3.719 66.060 62.300 0.069 0.000 1.083 34 V CB -1.196 30.660 31.823 0.055 0.000 0.665 34 V HN -0.543 7.673 8.190 0.043 0.000 0.461 35 E N -2.281 117.943 120.200 0.040 0.000 2.060 35 E HA -0.271 4.078 4.350 -0.001 0.000 0.189 35 E C 1.085 177.705 176.600 0.034 0.000 0.974 35 E CA 2.091 58.504 56.400 0.021 0.000 0.808 35 E CB -0.189 29.523 29.700 0.019 0.000 0.768 35 E HN -0.796 7.556 8.360 0.038 0.031 0.453 36 K N -2.601 117.825 120.400 0.044 0.000 2.144 36 K HA -0.279 4.061 4.320 0.032 0.000 0.209 36 K C 1.558 178.213 176.600 0.091 0.000 1.047 36 K CA 2.180 58.495 56.287 0.046 0.000 0.927 36 K CB -0.146 32.373 32.500 0.031 0.000 0.716 36 K HN -0.854 7.361 8.250 0.038 0.058 0.454 37 H N -1.907 117.146 119.070 -0.028 0.000 2.256 37 H HA -0.163 4.375 4.556 -0.031 0.000 0.301 37 H C 1.145 176.439 175.328 -0.057 0.000 1.062 37 H CA 2.215 58.240 56.048 -0.038 0.000 1.283 37 H CB 0.383 30.122 29.762 -0.039 0.000 1.379 37 H HN -0.513 7.844 8.280 0.164 0.021 0.493 38 L N -0.785 120.378 121.223 -0.099 0.000 1.851 38 L HA -0.182 3.987 4.340 -0.286 0.000 0.228 38 L C 0.583 177.407 176.870 -0.077 0.000 1.095 38 L CA 0.728 55.439 54.840 -0.215 0.000 1.147 38 L CB 0.019 41.888 42.059 -0.318 0.000 1.019 38 L HN -0.625 7.568 8.230 -0.062 0.000 0.580 39 A N -2.657 120.126 122.820 -0.063 0.000 2.774 39 A HA -0.204 4.105 4.320 -0.019 0.000 0.290 39 A C -1.157 176.414 177.584 -0.022 0.000 1.484 39 A CA 1.346 53.369 52.037 -0.024 0.000 0.863 39 A CB -1.109 17.890 19.000 -0.002 0.000 0.989 39 A HN -0.017 8.085 8.150 -0.080 0.000 0.554 40 K N 0.000 120.376 120.400 -0.040 0.000 2.780 40 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 40 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 40 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 40 K HN 0.000 8.180 8.250 -0.067 0.029 0.543