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 1sgy_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTYEYRPLcG 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 0.000 176.155 176.094 0.101 0.000 1.182 6 V CA 0.000 62.374 62.300 0.124 0.000 1.235 6 V CB 0.000 31.885 31.823 0.104 0.000 1.184 7 D N 5.658 126.120 120.400 0.102 0.000 2.303 7 D HA 0.540 5.180 4.640 -0.000 0.000 0.236 7 D C 0.155 176.530 176.300 0.126 0.000 1.068 7 D CA -0.120 53.939 54.000 0.098 0.000 0.830 7 D CB 1.634 42.487 40.800 0.088 0.000 1.109 7 D HN 0.745 nan 8.370 nan 0.000 0.496 8 c N 3.529 122.184 118.600 0.091 0.000 2.352 8 c HA 0.215 4.785 4.570 -0.000 0.000 0.321 8 c C 1.962 176.194 174.090 0.237 0.000 1.407 8 c CA -0.042 56.351 56.329 0.107 0.000 1.783 8 c CB -1.847 40.576 42.510 -0.144 0.000 2.698 8 c HN 0.741 nan 8.230 nan 0.000 0.555 9 S N 0.993 116.812 115.700 0.198 0.000 2.436 9 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 9 S C 1.066 175.731 174.600 0.109 0.000 1.014 9 S CA 0.901 59.177 58.200 0.126 0.000 0.950 9 S CB -0.219 63.024 63.200 0.072 0.000 0.784 9 S HN 0.655 nan 8.310 nan 0.000 0.504 10 E N 0.398 120.667 120.200 0.115 0.000 2.463 10 E HA 0.240 4.590 4.350 -0.000 0.000 0.191 10 E C -0.806 175.607 176.600 -0.311 0.000 1.083 10 E CA -0.034 56.309 56.400 -0.094 0.000 0.872 10 E CB -0.422 29.188 29.700 -0.151 0.000 0.966 10 E HN 0.655 nan 8.360 nan 0.000 0.491 11 Y N 0.866 121.158 120.300 -0.013 0.000 2.457 11 Y HA 0.413 4.963 4.550 -0.000 0.000 0.333 11 Y C -1.844 174.041 175.900 -0.026 0.000 1.119 11 Y CA -2.970 55.117 58.100 -0.022 0.000 1.143 11 Y CB 0.764 39.203 38.460 -0.035 0.000 1.230 11 Y HN -0.066 nan 8.280 nan 0.000 0.469 12 P HA 0.369 nan 4.420 nan 0.000 0.278 12 P C -1.554 175.726 177.300 -0.034 0.000 1.258 12 P CA -0.867 62.306 63.100 0.123 0.000 0.811 12 P CB 1.243 32.988 31.700 0.075 0.000 1.063 13 K N 1.025 121.430 120.400 0.009 0.000 2.324 13 K HA 0.334 4.654 4.320 -0.000 0.000 0.253 13 K C -1.708 174.894 176.600 0.004 0.000 0.932 13 K CA -1.601 54.641 56.287 -0.075 0.000 0.799 13 K CB 1.881 34.281 32.500 -0.166 0.000 1.154 13 K HN 0.265 nan 8.250 nan 0.000 0.425 14 P HA -0.061 nan 4.420 nan 0.000 0.223 14 P C -0.466 176.838 177.300 0.006 0.000 1.151 14 P CA 0.666 63.766 63.100 0.001 0.000 0.787 14 P CB 0.443 32.136 31.700 -0.012 0.000 0.788 15 A N -1.450 121.364 122.820 -0.010 0.000 2.587 15 A HA 0.623 4.943 4.320 -0.000 0.000 0.293 15 A C -1.287 176.267 177.584 -0.050 0.000 1.087 15 A CA -0.438 51.580 52.037 -0.032 0.000 0.692 15 A CB 1.083 20.049 19.000 -0.056 0.000 1.291 15 A HN 0.090 nan 8.150 nan 0.000 0.407 16 c N 0.875 119.396 118.600 -0.132 0.000 2.712 16 c HA 0.815 5.385 4.570 -0.000 0.000 0.308 16 c C 0.898 174.742 174.090 -0.410 0.000 1.201 16 c CA -0.052 56.187 56.329 -0.150 0.000 1.554 16 c CB 1.627 44.117 42.510 -0.034 0.000 2.117 16 c HN 1.087 nan 8.230 nan 0.000 0.480 17 T N -0.523 113.883 114.554 -0.248 0.000 2.766 17 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 17 T C -0.611 173.947 174.700 -0.236 0.000 1.024 17 T CA 0.131 62.076 62.100 -0.258 0.000 1.018 17 T CB 0.330 69.155 68.868 -0.072 0.000 1.002 17 T HN 0.598 nan 8.240 nan 0.000 0.532 18 Y N 0.325 120.670 120.300 0.074 0.000 2.617 18 Y HA 0.266 4.816 4.550 -0.000 0.000 0.328 18 Y C 0.659 176.621 175.900 0.104 0.000 0.946 18 Y CA -1.464 56.690 58.100 0.089 0.000 1.241 18 Y CB -0.200 38.304 38.460 0.074 0.000 1.226 18 Y HN 0.719 nan 8.280 nan 0.000 0.582 19 E N -0.368 119.970 120.200 0.230 0.000 2.345 19 E HA 0.072 4.422 4.350 -0.000 0.000 0.259 19 E C -1.314 175.442 176.600 0.261 0.000 1.117 19 E CA -0.664 55.856 56.400 0.199 0.000 0.913 19 E CB 1.426 31.204 29.700 0.129 0.000 1.057 19 E HN 0.331 nan 8.360 nan 0.000 0.432 20 Y N 1.172 121.524 120.300 0.086 0.000 2.356 20 Y HA 0.398 4.948 4.550 -0.001 0.000 0.334 20 Y C -0.725 175.216 175.900 0.067 0.000 0.958 20 Y CA -0.765 57.382 58.100 0.078 0.000 1.196 20 Y CB 0.943 39.437 38.460 0.056 0.000 1.137 20 Y HN 0.456 nan 8.280 nan 0.000 0.485 21 R N 7.204 127.528 120.500 -0.293 0.000 2.680 21 R HA 0.283 4.623 4.340 -0.000 0.000 0.278 21 R C -3.001 173.096 176.300 -0.340 0.000 1.582 21 R CA -1.834 54.110 56.100 -0.260 0.000 1.177 21 R CB 1.051 31.307 30.300 -0.073 0.000 1.232 21 R HN 0.419 nan 8.270 nan 0.000 0.528 22 P HA 0.155 nan 4.420 nan 0.000 0.271 22 P C -0.638 176.573 177.300 -0.150 0.000 1.218 22 P CA -0.101 62.768 63.100 -0.385 0.000 0.780 22 P CB 1.158 32.600 31.700 -0.430 0.000 0.901 23 L N 1.401 122.549 121.223 -0.125 0.000 2.370 23 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 23 L C -0.050 176.693 176.870 -0.212 0.000 1.002 23 L CA -0.965 53.742 54.840 -0.222 0.000 0.818 23 L CB 2.278 44.091 42.059 -0.409 0.000 1.325 23 L HN 0.403 nan 8.230 nan 0.000 0.418 24 c N 1.968 120.326 118.600 -0.405 0.000 2.264 24 c HA 0.790 5.360 4.570 -0.000 0.000 0.324 24 c C 0.864 174.776 174.090 -0.296 0.000 1.267 24 c CA -0.374 55.728 56.329 -0.379 0.000 1.618 24 c CB -0.227 41.787 42.510 -0.827 0.000 2.278 24 c HN 0.910 nan 8.230 nan 0.000 0.499 25 G N 3.647 112.476 108.800 0.048 0.000 2.528 25 G HA2 0.380 4.340 3.960 -0.000 0.000 0.289 25 G HA3 0.380 4.340 3.960 -0.000 0.000 0.289 25 G C 0.897 175.837 174.900 0.066 0.000 1.192 25 G CA 0.280 45.474 45.100 0.156 0.000 0.921 25 G HN 1.178 nan 8.290 nan 0.000 0.512 26 S N -0.648 115.094 115.700 0.069 0.000 2.507 26 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 26 S C 1.255 175.887 174.600 0.053 0.000 0.988 26 S CA 1.295 59.518 58.200 0.038 0.000 0.944 26 S CB -0.043 63.173 63.200 0.027 0.000 0.762 26 S HN 0.667 nan 8.310 nan 0.000 0.526 27 D N 1.186 121.642 120.400 0.093 0.000 2.328 27 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 27 D C 0.205 176.547 176.300 0.070 0.000 1.072 27 D CA -0.144 53.907 54.000 0.084 0.000 0.850 27 D CB -0.908 39.963 40.800 0.118 0.000 0.922 27 D HN 0.313 nan 8.370 nan 0.000 0.516 28 N N -0.246 118.493 118.700 0.064 0.000 2.800 28 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 28 N C -0.150 175.372 175.510 0.020 0.000 1.078 28 N CA 0.765 53.837 53.050 0.036 0.000 0.804 28 N CB -1.370 37.133 38.487 0.027 0.000 1.135 28 N HN 0.492 nan 8.380 nan 0.000 0.565 29 K N 1.304 121.728 120.400 0.041 0.000 2.156 29 K HA 0.293 4.613 4.320 -0.000 0.000 0.271 29 K C -0.434 176.100 176.600 -0.109 0.000 0.995 29 K CA -0.161 56.075 56.287 -0.086 0.000 0.890 29 K CB 0.902 33.269 32.500 -0.223 0.000 1.073 29 K HN -0.118 nan 8.250 nan 0.000 0.454 30 T N 4.090 118.563 114.554 -0.135 0.000 2.779 30 T HA 0.141 4.491 4.350 -0.000 0.000 0.296 30 T C -0.826 173.761 174.700 -0.189 0.000 0.938 30 T CA 0.122 62.176 62.100 -0.076 0.000 1.119 30 T CB -0.113 68.749 68.868 -0.009 0.000 0.891 30 T HN 0.284 nan 8.240 nan 0.000 0.526 31 Y N 1.186 121.500 120.300 0.022 0.000 2.320 31 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 31 Y C 1.523 177.438 175.900 0.024 0.000 1.055 31 Y CA -0.781 57.362 58.100 0.072 0.000 1.143 31 Y CB 1.091 39.657 38.460 0.177 0.000 1.193 31 Y HN 0.788 nan 8.280 nan 0.000 0.477 32 G N 2.205 111.112 108.800 0.178 0.000 2.471 32 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 32 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 32 G C -0.049 174.864 174.900 0.022 0.000 1.125 32 G CA 0.736 45.913 45.100 0.128 0.000 0.775 32 G HN 0.757 nan 8.290 nan 0.000 0.548 33 N N -2.643 116.123 118.700 0.110 0.000 3.185 33 N HA 0.107 4.847 4.740 -0.000 0.000 0.238 33 N C 0.455 176.039 175.510 0.123 0.000 1.451 33 N CA -0.367 52.733 53.050 0.083 0.000 0.888 33 N CB 0.880 39.434 38.487 0.111 0.000 1.413 33 N HN -0.066 nan 8.380 nan 0.000 0.511 34 K N -0.541 119.915 120.400 0.093 0.000 2.097 34 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 34 K C 1.415 178.063 176.600 0.080 0.000 1.049 34 K CA 1.612 57.957 56.287 0.097 0.000 0.933 34 K CB -0.571 31.979 32.500 0.083 0.000 0.717 34 K HN 0.567 nan 8.250 nan 0.000 0.442 35 c N 1.490 120.169 118.600 0.132 0.000 2.432 35 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 35 c C 2.638 176.796 174.090 0.113 0.000 1.249 35 c CA 1.323 57.763 56.329 0.186 0.000 1.725 35 c CB -1.515 41.139 42.510 0.240 0.000 2.028 35 c HN 0.653 nan 8.230 nan 0.000 0.477 36 N N -0.749 118.052 118.700 0.167 0.000 2.084 36 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 36 N C 1.788 177.380 175.510 0.137 0.000 1.030 36 N CA 1.902 55.075 53.050 0.204 0.000 0.849 36 N CB -0.485 38.175 38.487 0.290 0.000 1.012 36 N HN 0.644 nan 8.380 nan 0.000 0.423 37 F N 1.974 121.890 119.950 -0.057 0.000 2.069 37 F HA -0.201 4.327 4.527 0.001 0.000 0.298 37 F C 2.618 178.156 175.800 -0.437 0.000 1.113 37 F CA 1.288 59.057 58.000 -0.385 0.000 1.214 37 F CB -0.802 38.002 39.000 -0.328 0.000 0.978 37 F HN 0.097 nan 8.300 nan 0.000 0.474 38 c N 0.925 119.226 118.600 -0.497 0.000 2.425 38 c HA -0.171 4.399 4.570 -0.000 0.000 0.277 38 c C 2.594 176.334 174.090 -0.584 0.000 1.280 38 c CA 1.311 57.150 56.329 -0.817 0.000 1.744 38 c CB -1.528 40.051 42.510 -1.551 0.000 1.989 38 c HN 0.547 nan 8.230 nan 0.000 0.491 39 N N 1.017 119.536 118.700 -0.300 0.000 2.244 39 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 39 N C 1.834 177.254 175.510 -0.149 0.000 1.016 39 N CA 1.474 54.479 53.050 -0.075 0.000 0.866 39 N CB -0.416 38.112 38.487 0.068 0.000 0.980 39 N HN 0.547 nan 8.380 nan 0.000 0.430 40 A N 0.585 123.254 122.820 -0.252 0.000 1.898 40 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 40 A C 2.482 179.847 177.584 -0.364 0.000 1.181 40 A CA 1.073 52.959 52.037 -0.252 0.000 0.620 40 A CB -0.721 18.108 19.000 -0.284 0.000 0.819 40 A HN 0.079 nan 8.150 nan 0.000 0.442 41 V N -0.302 119.248 119.914 -0.607 0.000 2.287 41 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 41 V C 2.592 178.525 176.094 -0.269 0.000 1.053 41 V CA 2.120 64.110 62.300 -0.516 0.000 1.027 41 V CB -0.862 30.569 31.823 -0.655 0.000 0.646 41 V HN 0.375 nan 8.190 nan 0.000 0.447 42 V N 0.065 119.854 119.914 -0.209 0.000 2.255 42 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 42 V C 2.494 178.543 176.094 -0.075 0.000 1.051 42 V CA 2.515 64.757 62.300 -0.095 0.000 1.018 42 V CB -0.673 31.134 31.823 -0.028 0.000 0.641 42 V HN 0.738 nan 8.190 nan 0.000 0.445 43 E N 0.618 120.772 120.200 -0.077 0.000 2.267 43 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 43 E C 1.944 178.514 176.600 -0.051 0.000 0.998 43 E CA 1.385 57.757 56.400 -0.047 0.000 0.830 43 E CB -0.134 29.549 29.700 -0.028 0.000 0.751 43 E HN 0.728 nan 8.360 nan 0.000 0.491 44 S N 0.010 115.660 115.700 -0.082 0.000 2.605 44 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 44 S C 0.591 175.155 174.600 -0.061 0.000 0.958 44 S CA 0.344 58.503 58.200 -0.069 0.000 0.919 44 S CB -0.048 63.096 63.200 -0.093 0.000 0.780 44 S HN 0.417 nan 8.310 nan 0.000 0.507 45 N N 1.084 119.748 118.700 -0.059 0.000 2.758 45 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 45 N C 0.727 176.206 175.510 -0.051 0.000 1.076 45 N CA 1.235 54.257 53.050 -0.046 0.000 0.696 45 N CB -1.746 36.723 38.487 -0.030 0.000 0.979 45 N HN 1.268 nan 8.380 nan 0.000 0.550 46 G N -2.443 106.311 108.800 -0.076 0.000 2.143 46 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 46 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 46 G C 0.983 175.840 174.900 -0.071 0.000 0.991 46 G CA 0.963 46.016 45.100 -0.079 0.000 0.689 46 G HN 0.551 nan 8.290 nan 0.000 0.522 47 T N -0.490 114.021 114.554 -0.072 0.000 2.978 47 T HA 0.171 4.521 4.350 -0.000 0.000 0.262 47 T C 1.173 175.838 174.700 -0.059 0.000 1.063 47 T CA 1.008 63.077 62.100 -0.053 0.000 1.140 47 T CB 0.036 68.880 68.868 -0.041 0.000 0.886 47 T HN 0.487 nan 8.240 nan 0.000 0.470 48 L N 3.405 124.566 121.223 -0.102 0.000 2.367 48 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 48 L C 0.401 177.216 176.870 -0.091 0.000 1.129 48 L CA 0.290 55.062 54.840 -0.113 0.000 0.839 48 L CB 0.493 42.413 42.059 -0.231 0.000 1.133 48 L HN 0.163 nan 8.230 nan 0.000 0.453 49 T N 2.285 116.845 114.554 0.009 0.000 2.888 49 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 49 T C -0.568 174.234 174.700 0.169 0.000 1.063 49 T CA -0.982 61.170 62.100 0.086 0.000 1.010 49 T CB 0.982 69.866 68.868 0.027 0.000 1.214 49 T HN 0.606 nan 8.240 nan 0.000 0.533 50 L N 1.809 123.078 121.223 0.076 0.000 2.281 50 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 50 L C 1.443 178.176 176.870 -0.228 0.000 1.074 50 L CA 0.366 55.061 54.840 -0.242 0.000 0.817 50 L CB 1.224 42.984 42.059 -0.498 0.000 1.168 50 L HN 0.922 nan 8.230 nan 0.000 0.434 51 S N 3.190 118.734 115.700 -0.259 0.000 2.341 51 S HA 0.098 4.568 4.470 -0.000 0.000 0.216 51 S C 0.105 174.614 174.600 -0.150 0.000 1.034 51 S CA 1.105 59.209 58.200 -0.161 0.000 0.964 51 S CB -0.175 62.941 63.200 -0.141 0.000 0.882 51 S HN 0.940 nan 8.310 nan 0.000 0.469 52 H N -3.014 115.877 119.070 -0.298 0.000 2.917 52 H HA 0.517 5.073 4.556 0.000 0.000 0.299 52 H C -1.353 173.683 175.328 -0.487 0.000 1.418 52 H CA -1.205 54.629 56.048 -0.356 0.000 1.138 52 H CB -0.291 29.397 29.762 -0.123 0.000 1.830 52 H HN 0.106 nan 8.280 nan 0.000 0.514 53 F N 0.772 120.776 119.950 0.090 0.000 2.382 53 F HA 0.567 5.094 4.527 0.001 0.000 0.331 53 F C 1.539 177.406 175.800 0.112 0.000 1.121 53 F CA 1.169 59.167 58.000 -0.003 0.000 1.183 53 F CB 1.070 40.052 39.000 -0.031 0.000 1.207 53 F HN 1.155 nan 8.300 nan 0.000 0.555 54 G N 1.480 110.383 108.800 0.172 0.000 2.710 54 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.668 54 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.668 54 G C -0.962 173.972 174.900 0.057 0.000 1.320 54 G CA -1.226 43.944 45.100 0.117 0.000 0.860 54 G HN 0.662 nan 8.290 nan 0.000 0.538 55 K N -0.767 119.677 120.400 0.074 0.000 2.319 55 K HA 0.397 4.717 4.320 -0.000 0.000 0.265 55 K C 1.073 177.739 176.600 0.111 0.000 1.000 55 K CA -0.074 56.254 56.287 0.067 0.000 0.943 55 K CB 0.367 32.927 32.500 0.101 0.000 0.950 55 K HN 0.635 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.628 118.600 0.047 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.372 56.329 0.071 0.000 1.963 56 c CB 0.000 42.518 42.510 0.013 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568