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 1sge_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTEEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.148 176.094 0.090 0.000 1.182 6 V CA 0.000 62.365 62.300 0.108 0.000 1.235 6 V CB 0.000 31.872 31.823 0.081 0.000 1.184 7 D N 5.139 125.595 120.400 0.093 0.000 2.344 7 D HA 0.499 5.138 4.640 -0.000 0.000 0.239 7 D C 0.309 176.676 176.300 0.113 0.000 1.064 7 D CA -0.165 53.890 54.000 0.091 0.000 0.829 7 D CB 1.756 42.606 40.800 0.085 0.000 1.129 7 D HN 0.501 nan 8.370 nan 0.000 0.506 8 c N 3.295 121.941 118.600 0.077 0.000 2.404 8 c HA 0.186 4.756 4.570 -0.000 0.000 0.325 8 c C 2.083 176.300 174.090 0.213 0.000 1.363 8 c CA 0.042 56.408 56.329 0.062 0.000 1.775 8 c CB -1.865 40.543 42.510 -0.170 0.000 2.254 8 c HN 0.752 nan 8.230 nan 0.000 0.568 9 S N 1.503 117.313 115.700 0.184 0.000 2.428 9 S HA -0.129 4.341 4.470 -0.000 0.000 0.230 9 S C 1.058 175.730 174.600 0.120 0.000 1.014 9 S CA 1.180 59.455 58.200 0.124 0.000 0.957 9 S CB -0.246 62.998 63.200 0.074 0.000 0.784 9 S HN 0.674 nan 8.310 nan 0.000 0.499 10 E N 0.268 120.554 120.200 0.144 0.000 2.403 10 E HA 0.292 4.642 4.350 -0.000 0.000 0.187 10 E C -0.802 175.645 176.600 -0.254 0.000 1.073 10 E CA -0.152 56.220 56.400 -0.047 0.000 0.888 10 E CB -0.437 29.204 29.700 -0.098 0.000 1.035 10 E HN 0.645 nan 8.360 nan 0.000 0.471 11 Y N 0.829 121.121 120.300 -0.014 0.000 2.496 11 Y HA 0.447 4.996 4.550 -0.001 0.000 0.331 11 Y C -1.861 174.021 175.900 -0.030 0.000 1.140 11 Y CA -2.869 55.216 58.100 -0.025 0.000 1.166 11 Y CB 0.783 39.218 38.460 -0.042 0.000 1.249 11 Y HN -0.059 nan 8.280 nan 0.000 0.479 12 P HA 0.388 nan 4.420 nan 0.000 0.278 12 P C -1.622 175.647 177.300 -0.052 0.000 1.266 12 P CA -0.856 62.306 63.100 0.103 0.000 0.807 12 P CB 1.176 32.914 31.700 0.063 0.000 1.094 13 K N 0.770 121.158 120.400 -0.019 0.000 2.378 13 K HA 0.344 4.664 4.320 -0.000 0.000 0.252 13 K C -1.804 174.797 176.600 0.001 0.000 0.931 13 K CA -1.546 54.693 56.287 -0.080 0.000 0.794 13 K CB 1.853 34.257 32.500 -0.160 0.000 1.181 13 K HN 0.225 nan 8.250 nan 0.000 0.425 14 P HA -0.053 nan 4.420 nan 0.000 0.223 14 P C -0.580 176.732 177.300 0.020 0.000 1.151 14 P CA 0.622 63.726 63.100 0.006 0.000 0.787 14 P CB 0.432 32.130 31.700 -0.004 0.000 0.788 15 A N -1.660 121.174 122.820 0.023 0.000 2.606 15 A HA 0.607 4.927 4.320 -0.000 0.000 0.293 15 A C -1.337 176.280 177.584 0.054 0.000 1.082 15 A CA -0.462 51.597 52.037 0.037 0.000 0.685 15 A CB 0.916 19.932 19.000 0.026 0.000 1.284 15 A HN 0.062 nan 8.150 nan 0.000 0.408 16 c N 1.031 119.672 118.600 0.069 0.000 2.634 16 c HA 0.822 5.392 4.570 -0.000 0.000 0.313 16 c C 0.995 175.129 174.090 0.074 0.000 1.198 16 c CA -0.051 56.332 56.329 0.089 0.000 1.605 16 c CB 1.472 44.051 42.510 0.116 0.000 2.196 16 c HN 1.082 nan 8.230 nan 0.000 0.486 17 T N -0.145 114.453 114.554 0.073 0.000 2.748 17 T HA 0.222 4.572 4.350 -0.000 0.000 0.304 17 T C 0.183 174.930 174.700 0.078 0.000 1.041 17 T CA -0.020 62.119 62.100 0.065 0.000 1.033 17 T CB 0.554 69.458 68.868 0.060 0.000 0.995 17 T HN 0.698 nan 8.240 nan 0.000 0.536 18 E N 0.706 120.950 120.200 0.074 0.000 2.815 18 E HA 0.108 4.458 4.350 -0.000 0.000 0.211 18 E C 0.434 177.096 176.600 0.103 0.000 1.004 18 E CA -0.349 56.103 56.400 0.087 0.000 1.173 18 E CB 0.187 29.930 29.700 0.071 0.000 1.163 18 E HN 0.808 nan 8.360 nan 0.000 0.449 19 E N 0.556 120.818 120.200 0.104 0.000 2.349 19 E HA 0.026 4.376 4.350 -0.000 0.000 0.262 19 E C -0.826 175.884 176.600 0.184 0.000 1.088 19 E CA -0.610 55.862 56.400 0.122 0.000 0.899 19 E CB 1.047 30.799 29.700 0.088 0.000 1.044 19 E HN 0.028 nan 8.360 nan 0.000 0.420 20 Y N 1.885 122.207 120.300 0.037 0.000 2.385 20 Y HA 0.374 4.923 4.550 -0.001 0.000 0.341 20 Y C -0.595 175.329 175.900 0.041 0.000 0.965 20 Y CA -0.735 57.389 58.100 0.040 0.000 1.180 20 Y CB 0.783 39.261 38.460 0.030 0.000 1.139 20 Y HN 0.486 nan 8.280 nan 0.000 0.502 21 R N 7.033 127.341 120.500 -0.320 0.000 2.850 21 R HA 0.254 4.594 4.340 -0.000 0.000 0.266 21 R C -2.953 173.141 176.300 -0.342 0.000 1.782 21 R CA -1.715 54.217 56.100 -0.281 0.000 1.310 21 R CB 0.960 31.206 30.300 -0.091 0.000 1.337 21 R HN 0.426 nan 8.270 nan 0.000 0.546 22 P HA 0.159 nan 4.420 nan 0.000 0.275 22 P C -0.559 176.649 177.300 -0.154 0.000 1.228 22 P CA -0.075 62.795 63.100 -0.384 0.000 0.786 22 P CB 1.234 32.655 31.700 -0.465 0.000 0.927 23 L N 1.299 122.450 121.223 -0.120 0.000 2.354 23 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 23 L C -0.009 176.744 176.870 -0.196 0.000 1.005 23 L CA -0.978 53.738 54.840 -0.207 0.000 0.819 23 L CB 2.317 44.148 42.059 -0.380 0.000 1.311 23 L HN 0.408 nan 8.230 nan 0.000 0.423 24 c N 2.017 120.384 118.600 -0.389 0.000 2.251 24 c HA 0.719 5.289 4.570 -0.000 0.000 0.323 24 c C 0.900 174.819 174.090 -0.285 0.000 1.241 24 c CA -0.468 55.629 56.329 -0.388 0.000 1.601 24 c CB -0.270 41.719 42.510 -0.868 0.000 2.251 24 c HN 0.911 nan 8.230 nan 0.000 0.488 25 G N 3.723 112.564 108.800 0.069 0.000 2.599 25 G HA2 0.339 4.299 3.960 -0.000 0.000 0.264 25 G HA3 0.339 4.299 3.960 -0.000 0.000 0.264 25 G C 0.969 175.926 174.900 0.094 0.000 1.200 25 G CA 0.340 45.581 45.100 0.235 0.000 0.896 25 G HN 1.219 nan 8.290 nan 0.000 0.536 26 S N -0.866 114.898 115.700 0.108 0.000 2.515 26 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 26 S C 1.201 175.838 174.600 0.061 0.000 0.987 26 S CA 1.223 59.456 58.200 0.055 0.000 0.936 26 S CB -0.010 63.214 63.200 0.040 0.000 0.766 26 S HN 0.629 nan 8.310 nan 0.000 0.528 27 D N 1.100 121.560 120.400 0.100 0.000 2.325 27 D HA 0.089 4.728 4.640 -0.000 0.000 0.225 27 D C 0.216 176.550 176.300 0.056 0.000 1.096 27 D CA -0.241 53.807 54.000 0.080 0.000 0.844 27 D CB -1.001 39.865 40.800 0.110 0.000 0.925 27 D HN 0.325 nan 8.370 nan 0.000 0.513 28 N N -0.170 118.559 118.700 0.048 0.000 2.800 28 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 28 N C -0.187 175.314 175.510 -0.014 0.000 1.078 28 N CA 0.760 53.820 53.050 0.017 0.000 0.804 28 N CB -1.221 37.275 38.487 0.015 0.000 1.135 28 N HN 0.485 nan 8.380 nan 0.000 0.565 29 K N 1.348 121.734 120.400 -0.022 0.000 2.183 29 K HA 0.263 4.582 4.320 -0.000 0.000 0.274 29 K C -0.433 176.025 176.600 -0.236 0.000 1.009 29 K CA -0.146 56.036 56.287 -0.174 0.000 0.888 29 K CB 0.867 33.169 32.500 -0.329 0.000 1.078 29 K HN -0.128 nan 8.250 nan 0.000 0.459 30 T N 4.260 118.687 114.554 -0.212 0.000 2.779 30 T HA 0.123 4.473 4.350 -0.000 0.000 0.296 30 T C -0.795 173.744 174.700 -0.268 0.000 0.938 30 T CA 0.161 62.172 62.100 -0.148 0.000 1.119 30 T CB -0.164 68.680 68.868 -0.040 0.000 0.891 30 T HN 0.286 nan 8.240 nan 0.000 0.526 31 Y N 1.297 121.616 120.300 0.031 0.000 2.313 31 Y HA 0.424 4.974 4.550 -0.001 0.000 0.332 31 Y C 1.544 177.464 175.900 0.033 0.000 1.071 31 Y CA -0.659 57.485 58.100 0.075 0.000 1.169 31 Y CB 1.125 39.693 38.460 0.180 0.000 1.192 31 Y HN 0.784 nan 8.280 nan 0.000 0.487 32 G N 2.293 111.206 108.800 0.187 0.000 2.471 32 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 32 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 32 G C -0.065 174.855 174.900 0.034 0.000 1.125 32 G CA 0.653 45.844 45.100 0.151 0.000 0.775 32 G HN 0.740 nan 8.290 nan 0.000 0.548 33 N N -2.520 116.241 118.700 0.100 0.000 3.046 33 N HA 0.147 4.886 4.740 -0.000 0.000 0.243 33 N C 0.461 176.036 175.510 0.108 0.000 1.452 33 N CA -0.413 52.677 53.050 0.066 0.000 0.882 33 N CB 0.989 39.523 38.487 0.077 0.000 1.425 33 N HN -0.058 nan 8.380 nan 0.000 0.517 34 K N -0.544 119.904 120.400 0.080 0.000 2.063 34 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 34 K C 1.448 178.084 176.600 0.060 0.000 1.048 34 K CA 1.829 58.166 56.287 0.085 0.000 0.928 34 K CB -0.646 31.899 32.500 0.076 0.000 0.713 34 K HN 0.574 nan 8.250 nan 0.000 0.442 35 c N 1.331 119.997 118.600 0.110 0.000 2.429 35 c HA -0.041 4.528 4.570 -0.000 0.000 0.277 35 c C 2.463 176.603 174.090 0.083 0.000 1.262 35 c CA 1.130 57.558 56.329 0.165 0.000 1.733 35 c CB -1.392 41.266 42.510 0.246 0.000 2.010 35 c HN 0.587 nan 8.230 nan 0.000 0.483 36 N N -0.393 118.374 118.700 0.113 0.000 2.142 36 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 36 N C 1.651 177.166 175.510 0.009 0.000 1.023 36 N CA 1.736 54.858 53.050 0.120 0.000 0.852 36 N CB -0.575 38.043 38.487 0.220 0.000 0.998 36 N HN 0.673 nan 8.380 nan 0.000 0.424 37 F N 2.090 121.951 119.950 -0.148 0.000 2.069 37 F HA -0.208 4.319 4.527 0.000 0.000 0.298 37 F C 2.516 178.017 175.800 -0.499 0.000 1.113 37 F CA 1.270 58.995 58.000 -0.460 0.000 1.214 37 F CB -0.640 38.162 39.000 -0.330 0.000 0.978 37 F HN 0.012 nan 8.300 nan 0.000 0.474 38 c N 0.989 119.244 118.600 -0.576 0.000 2.422 38 c HA -0.155 4.415 4.570 -0.000 0.000 0.279 38 c C 2.561 176.291 174.090 -0.600 0.000 1.305 38 c CA 1.208 57.037 56.329 -0.835 0.000 1.757 38 c CB -1.538 40.069 42.510 -1.505 0.000 1.962 38 c HN 0.549 nan 8.230 nan 0.000 0.499 39 N N 1.138 119.640 118.700 -0.330 0.000 2.309 39 N HA -0.045 4.694 4.740 -0.000 0.000 0.182 39 N C 1.837 177.227 175.510 -0.200 0.000 1.018 39 N CA 1.427 54.411 53.050 -0.110 0.000 0.876 39 N CB -0.386 38.121 38.487 0.035 0.000 0.972 39 N HN 0.550 nan 8.380 nan 0.000 0.434 40 A N 0.668 123.283 122.820 -0.342 0.000 1.930 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 40 A C 2.484 179.828 177.584 -0.401 0.000 1.175 40 A CA 1.053 52.882 52.037 -0.346 0.000 0.627 40 A CB -0.694 17.988 19.000 -0.530 0.000 0.815 40 A HN 0.081 nan 8.150 nan 0.000 0.443 41 V N -0.325 119.223 119.914 -0.611 0.000 2.287 41 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 41 V C 2.587 178.523 176.094 -0.262 0.000 1.053 41 V CA 2.152 64.155 62.300 -0.495 0.000 1.027 41 V CB -0.827 30.642 31.823 -0.590 0.000 0.646 41 V HN 0.381 nan 8.190 nan 0.000 0.447 42 V N -0.092 119.696 119.914 -0.210 0.000 2.295 42 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 42 V C 2.459 178.502 176.094 -0.085 0.000 1.049 42 V CA 2.382 64.620 62.300 -0.103 0.000 1.024 42 V CB -0.625 31.175 31.823 -0.039 0.000 0.648 42 V HN 0.703 nan 8.190 nan 0.000 0.447 43 E N 0.718 120.861 120.200 -0.095 0.000 2.204 43 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 43 E C 1.997 178.559 176.600 -0.063 0.000 0.990 43 E CA 1.376 57.738 56.400 -0.063 0.000 0.821 43 E CB -0.118 29.552 29.700 -0.050 0.000 0.750 43 E HN 0.721 nan 8.360 nan 0.000 0.477 44 S N -0.030 115.614 115.700 -0.092 0.000 2.631 44 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 44 S C 0.629 175.191 174.600 -0.064 0.000 0.958 44 S CA 0.390 58.545 58.200 -0.075 0.000 0.920 44 S CB -0.039 63.103 63.200 -0.097 0.000 0.776 44 S HN 0.420 nan 8.310 nan 0.000 0.517 45 N N 0.919 119.581 118.700 -0.063 0.000 2.754 45 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 45 N C 0.751 176.230 175.510 -0.051 0.000 1.093 45 N CA 1.280 54.302 53.050 -0.048 0.000 0.699 45 N CB -1.682 36.786 38.487 -0.032 0.000 1.016 45 N HN 1.258 nan 8.380 nan 0.000 0.552 46 G N -2.618 106.138 108.800 -0.074 0.000 2.159 46 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.256 46 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.256 46 G C 0.933 175.796 174.900 -0.063 0.000 0.977 46 G CA 1.266 46.324 45.100 -0.071 0.000 0.652 46 G HN 1.264 nan 8.290 nan 0.000 0.531 47 T N -2.214 112.302 114.554 -0.064 0.000 3.035 47 T HA 0.438 4.787 4.350 -0.000 0.000 0.259 47 T C 1.245 175.915 174.700 -0.050 0.000 1.078 47 T CA 0.872 62.945 62.100 -0.045 0.000 1.132 47 T CB 0.359 69.208 68.868 -0.032 0.000 0.900 47 T HN 0.987 nan 8.240 nan 0.000 0.480 48 L N 3.784 124.954 121.223 -0.089 0.000 2.380 48 L HA 0.516 4.856 4.340 -0.000 0.000 0.273 48 L C 0.156 176.989 176.870 -0.063 0.000 1.138 48 L CA 0.313 55.099 54.840 -0.090 0.000 0.832 48 L CB 0.882 42.820 42.059 -0.201 0.000 1.124 48 L HN 0.493 nan 8.230 nan 0.000 0.454 49 T N 2.257 116.833 114.554 0.038 0.000 2.888 49 T HA 0.549 4.898 4.350 -0.000 0.000 0.288 49 T C -0.609 174.207 174.700 0.193 0.000 1.063 49 T CA -0.965 61.203 62.100 0.113 0.000 1.010 49 T CB 1.004 69.895 68.868 0.038 0.000 1.214 49 T HN 0.622 nan 8.240 nan 0.000 0.533 50 L N 1.810 123.080 121.223 0.078 0.000 2.290 50 L HA 0.552 4.891 4.340 -0.000 0.000 0.284 50 L C 1.432 178.171 176.870 -0.219 0.000 1.078 50 L CA 0.322 55.014 54.840 -0.248 0.000 0.815 50 L CB 1.294 43.030 42.059 -0.539 0.000 1.162 50 L HN 0.928 nan 8.230 nan 0.000 0.435 51 S N 3.271 118.824 115.700 -0.245 0.000 2.341 51 S HA 0.103 4.572 4.470 -0.000 0.000 0.216 51 S C 0.114 174.624 174.600 -0.150 0.000 1.034 51 S CA 1.078 59.182 58.200 -0.159 0.000 0.964 51 S CB -0.170 62.939 63.200 -0.150 0.000 0.882 51 S HN 0.933 nan 8.310 nan 0.000 0.469 52 H N -2.883 116.011 119.070 -0.293 0.000 2.967 52 H HA 0.531 5.087 4.556 -0.000 0.000 0.318 52 H C -1.320 173.736 175.328 -0.454 0.000 1.375 52 H CA -1.189 54.655 56.048 -0.339 0.000 1.132 52 H CB -0.309 29.381 29.762 -0.118 0.000 1.848 52 H HN 0.127 nan 8.280 nan 0.000 0.524 53 F N 0.965 120.959 119.950 0.072 0.000 2.410 53 F HA 0.518 5.045 4.527 0.000 0.000 0.334 53 F C 1.640 177.501 175.800 0.102 0.000 1.134 53 F CA 1.406 59.399 58.000 -0.011 0.000 1.227 53 F CB 0.835 39.816 39.000 -0.032 0.000 1.194 53 F HN 1.163 nan 8.300 nan 0.000 0.571 54 G N 1.538 110.440 108.800 0.170 0.000 2.728 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.294 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.294 54 G C -0.902 174.022 174.900 0.040 0.000 1.342 54 G CA -1.158 44.004 45.100 0.102 0.000 0.866 54 G HN 0.661 nan 8.290 nan 0.000 0.534 55 K N -0.660 119.779 120.400 0.065 0.000 2.355 55 K HA 0.390 4.710 4.320 -0.000 0.000 0.270 55 K C 1.061 177.727 176.600 0.109 0.000 1.003 55 K CA -0.093 56.231 56.287 0.062 0.000 0.957 55 K CB 0.365 32.924 32.500 0.098 0.000 0.939 55 K HN 0.638 nan 8.250 nan 0.000 0.482 56 c N 0.000 118.623 118.600 0.038 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.369 56.329 0.067 0.000 1.963 56 c CB 0.000 42.511 42.510 0.002 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568