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 1yu6_1_D DATA FIRST_RESID 7 DATA SEQUENCE DcSEYPKPAc TLEYRPLcGS DNKTYGNKcN FcNAVVESNG TLTLSHFGKc 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.368 176.300 0.114 0.000 2.045 7 D CA 0.000 54.055 54.000 0.091 0.000 0.868 7 D CB 0.000 40.855 40.800 0.091 0.000 0.688 8 c N 2.650 121.296 118.600 0.076 0.000 2.778 8 c HA 0.162 4.732 4.570 0.001 0.000 0.294 8 c C 2.293 176.500 174.090 0.195 0.000 1.331 8 c CA 0.406 56.781 56.329 0.076 0.000 1.741 8 c CB -1.576 40.855 42.510 -0.133 0.000 2.106 8 c HN 0.665 nan 8.230 nan 0.000 0.603 9 S N 1.329 117.119 115.700 0.151 0.000 2.399 9 S HA -0.137 4.333 4.470 0.001 0.000 0.231 9 S C 1.443 176.101 174.600 0.097 0.000 1.022 9 S CA 1.320 59.579 58.200 0.099 0.000 0.983 9 S CB -0.263 62.974 63.200 0.063 0.000 0.803 9 S HN 0.667 nan 8.310 nan 0.000 0.480 10 E N 0.198 120.466 120.200 0.113 0.000 2.427 10 E HA 0.093 4.444 4.350 0.001 0.000 0.196 10 E C -0.391 176.132 176.600 -0.128 0.000 1.028 10 E CA 0.193 56.571 56.400 -0.036 0.000 0.864 10 E CB -0.075 29.549 29.700 -0.127 0.000 0.813 10 E HN 0.658 nan 8.360 nan 0.000 0.514 11 Y N 1.552 121.842 120.300 -0.017 0.000 2.300 11 Y HA 0.163 4.714 4.550 0.001 0.000 0.328 11 Y C -1.587 174.295 175.900 -0.030 0.000 1.270 11 Y CA -2.259 55.825 58.100 -0.026 0.000 1.352 11 Y CB -0.056 38.379 38.460 -0.043 0.000 1.286 11 Y HN -0.066 nan 8.280 nan 0.000 0.536 12 P HA 0.176 nan 4.420 nan 0.000 0.275 12 P C -1.221 176.080 177.300 0.002 0.000 1.227 12 P CA -0.428 62.748 63.100 0.127 0.000 0.781 12 P CB 0.906 32.647 31.700 0.067 0.000 0.906 13 K N 3.657 124.070 120.400 0.021 0.000 2.675 13 K HA 0.225 4.546 4.320 0.001 0.000 0.224 13 K C -1.987 174.640 176.600 0.046 0.000 1.003 13 K CA -1.578 54.658 56.287 -0.084 0.000 1.034 13 K CB 2.158 34.447 32.500 -0.353 0.000 1.218 13 K HN 0.287 nan 8.250 nan 0.000 0.507 14 P HA -0.108 nan 4.420 nan 0.000 0.222 14 P C 0.218 177.554 177.300 0.061 0.000 1.147 14 P CA 0.565 63.699 63.100 0.057 0.000 0.790 14 P CB 0.376 32.096 31.700 0.035 0.000 0.780 15 A N -0.218 122.630 122.820 0.045 0.000 2.289 15 A HA 0.452 4.773 4.320 0.001 0.000 0.298 15 A C -0.020 177.605 177.584 0.068 0.000 1.208 15 A CA -0.249 51.817 52.037 0.048 0.000 0.845 15 A CB -0.019 18.998 19.000 0.029 0.000 1.125 15 A HN 0.205 nan 8.150 nan 0.000 0.517 16 c N 1.220 119.869 118.600 0.082 0.000 2.707 16 c HA 0.763 5.333 4.570 0.001 0.000 0.313 16 c C 1.062 175.202 174.090 0.083 0.000 1.209 16 c CA -0.156 56.234 56.329 0.101 0.000 1.635 16 c CB 1.580 44.167 42.510 0.129 0.000 2.206 16 c HN 1.032 nan 8.230 nan 0.000 0.485 17 T N -0.162 114.442 114.554 0.083 0.000 2.791 17 T HA 0.222 4.573 4.350 0.001 0.000 0.323 17 T C 0.037 174.788 174.700 0.086 0.000 1.082 17 T CA 0.059 62.203 62.100 0.074 0.000 1.084 17 T CB 0.188 69.097 68.868 0.069 0.000 0.992 17 T HN 0.563 nan 8.240 nan 0.000 0.547 18 L N 0.741 122.011 121.223 0.079 0.000 3.034 18 L HA 0.326 4.667 4.340 0.001 0.000 0.245 18 L C 1.068 178.000 176.870 0.104 0.000 1.295 18 L CA -0.243 54.652 54.840 0.091 0.000 1.068 18 L CB -0.074 42.028 42.059 0.070 0.000 1.426 18 L HN 0.801 nan 8.230 nan 0.000 0.531 19 E N 0.566 120.829 120.200 0.104 0.000 2.316 19 E HA -0.060 4.291 4.350 0.001 0.000 0.275 19 E C -1.077 175.624 176.600 0.170 0.000 1.029 19 E CA -0.467 56.001 56.400 0.114 0.000 0.871 19 E CB 0.702 30.449 29.700 0.078 0.000 1.022 19 E HN 0.106 nan 8.360 nan 0.000 0.418 20 Y N 5.922 126.248 120.300 0.044 0.000 2.556 20 Y HA 0.153 4.703 4.550 0.001 0.000 0.352 20 Y C -0.457 175.473 175.900 0.051 0.000 1.006 20 Y CA -0.468 57.662 58.100 0.049 0.000 1.277 20 Y CB 0.134 38.617 38.460 0.038 0.000 1.136 20 Y HN 0.375 nan 8.280 nan 0.000 0.523 21 R N 6.739 127.110 120.500 -0.215 0.000 2.547 21 R HA 0.406 4.747 4.340 0.001 0.000 0.280 21 R C -3.243 172.910 176.300 -0.246 0.000 1.630 21 R CA -1.895 54.079 56.100 -0.211 0.000 1.470 21 R CB 0.647 30.906 30.300 -0.068 0.000 1.178 21 R HN 0.309 nan 8.270 nan 0.000 0.591 22 P HA 0.127 nan 4.420 nan 0.000 0.272 22 P C -0.791 176.475 177.300 -0.056 0.000 1.223 22 P CA -0.334 62.567 63.100 -0.332 0.000 0.784 22 P CB 0.973 32.395 31.700 -0.463 0.000 0.923 23 L N 1.732 122.951 121.223 -0.006 0.000 2.409 23 L HA 0.420 4.761 4.340 0.001 0.000 0.262 23 L C -0.501 176.357 176.870 -0.021 0.000 0.992 23 L CA -0.560 54.248 54.840 -0.053 0.000 0.817 23 L CB 1.986 43.917 42.059 -0.212 0.000 1.350 23 L HN 0.466 nan 8.230 nan 0.000 0.411 24 c N 1.809 120.339 118.600 -0.117 0.000 2.281 24 c HA 0.839 5.409 4.570 0.001 0.000 0.323 24 c C 0.860 174.834 174.090 -0.193 0.000 1.270 24 c CA -0.480 55.750 56.329 -0.164 0.000 1.559 24 c CB -0.345 41.906 42.510 -0.432 0.000 2.239 24 c HN 0.928 nan 8.230 nan 0.000 0.488 25 G N 3.623 112.479 108.800 0.094 0.000 2.634 25 G HA2 0.337 4.297 3.960 0.001 0.000 0.255 25 G HA3 0.337 4.297 3.960 0.001 0.000 0.255 25 G C 1.010 175.924 174.900 0.023 0.000 1.205 25 G CA 0.374 45.583 45.100 0.181 0.000 0.884 25 G HN 1.222 nan 8.290 nan 0.000 0.549 26 S N -0.541 115.184 115.700 0.042 0.000 2.447 26 S HA -0.144 4.326 4.470 0.001 0.000 0.233 26 S C 1.528 176.137 174.600 0.015 0.000 1.006 26 S CA 1.423 59.622 58.200 -0.002 0.000 0.957 26 S CB -0.151 63.053 63.200 0.006 0.000 0.773 26 S HN 0.683 nan 8.310 nan 0.000 0.507 27 D N 1.045 121.480 120.400 0.059 0.000 2.371 27 D HA -0.053 4.588 4.640 0.001 0.000 0.234 27 D C 0.511 176.829 176.300 0.029 0.000 1.049 27 D CA 0.315 54.347 54.000 0.054 0.000 0.907 27 D CB -1.276 39.580 40.800 0.092 0.000 0.891 27 D HN 0.352 nan 8.370 nan 0.000 0.531 28 N N -0.141 118.562 118.700 0.005 0.000 2.708 28 N HA -0.197 4.543 4.740 0.001 0.000 0.249 28 N C -1.192 174.297 175.510 -0.036 0.000 1.097 28 N CA 0.686 53.721 53.050 -0.025 0.000 0.710 28 N CB -0.855 37.620 38.487 -0.019 0.000 1.032 28 N HN 0.441 nan 8.380 nan 0.000 0.551 29 K N -0.154 120.220 120.400 -0.042 0.000 2.207 29 K HA 0.377 4.698 4.320 0.001 0.000 0.255 29 K C -0.396 176.030 176.600 -0.289 0.000 0.941 29 K CA -0.636 55.543 56.287 -0.180 0.000 0.825 29 K CB 1.364 33.706 32.500 -0.264 0.000 1.119 29 K HN -0.013 nan 8.250 nan 0.000 0.430 30 T N 2.649 117.027 114.554 -0.293 0.000 2.780 30 T HA 0.261 4.612 4.350 0.001 0.000 0.294 30 T C -0.667 173.787 174.700 -0.409 0.000 0.949 30 T CA -0.121 61.852 62.100 -0.212 0.000 1.074 30 T CB -0.028 68.809 68.868 -0.051 0.000 0.910 30 T HN 0.217 nan 8.240 nan 0.000 0.501 31 Y N 0.568 120.907 120.300 0.066 0.000 2.387 31 Y HA 0.502 5.052 4.550 0.001 0.000 0.330 31 Y C 1.497 177.438 175.900 0.067 0.000 1.133 31 Y CA -0.865 57.292 58.100 0.095 0.000 1.152 31 Y CB 1.206 39.761 38.460 0.158 0.000 1.215 31 Y HN 0.742 nan 8.280 nan 0.000 0.466 32 G N 1.197 110.148 108.800 0.251 0.000 2.448 32 G HA2 -0.037 3.923 3.960 0.001 0.000 0.218 32 G HA3 -0.037 3.923 3.960 0.001 0.000 0.218 32 G C -0.073 174.877 174.900 0.084 0.000 1.135 32 G CA 0.812 46.032 45.100 0.200 0.000 0.784 32 G HN 0.755 nan 8.290 nan 0.000 0.543 33 N N -2.898 115.884 118.700 0.136 0.000 3.308 33 N HA 0.185 4.925 4.740 0.001 0.000 0.276 33 N C 0.252 175.848 175.510 0.143 0.000 1.533 33 N CA -0.798 52.316 53.050 0.106 0.000 0.878 33 N CB 0.610 39.155 38.487 0.098 0.000 1.566 33 N HN -0.152 nan 8.380 nan 0.000 0.546 34 K N -0.695 119.784 120.400 0.133 0.000 2.147 34 K HA -0.090 4.231 4.320 0.001 0.000 0.205 34 K C 1.553 178.208 176.600 0.092 0.000 1.049 34 K CA 1.644 58.014 56.287 0.137 0.000 0.936 34 K CB -0.428 32.159 32.500 0.146 0.000 0.722 34 K HN 0.577 nan 8.250 nan 0.000 0.446 35 c N 1.570 120.241 118.600 0.117 0.000 2.453 35 c HA -0.088 4.483 4.570 0.001 0.000 0.277 35 c C 2.080 176.203 174.090 0.055 0.000 1.262 35 c CA 0.988 57.403 56.329 0.143 0.000 1.718 35 c CB -1.135 41.526 42.510 0.251 0.000 2.031 35 c HN 0.487 nan 8.230 nan 0.000 0.480 36 N N -0.539 118.225 118.700 0.106 0.000 2.104 36 N HA -0.178 4.563 4.740 0.001 0.000 0.190 36 N C 1.657 177.155 175.510 -0.020 0.000 1.024 36 N CA 1.736 54.851 53.050 0.109 0.000 0.853 36 N CB -0.432 38.188 38.487 0.221 0.000 1.008 36 N HN 0.656 nan 8.380 nan 0.000 0.424 37 F N 1.766 121.587 119.950 -0.214 0.000 2.102 37 F HA -0.179 4.348 4.527 0.000 0.000 0.298 37 F C 2.253 177.744 175.800 -0.513 0.000 1.105 37 F CA 1.107 58.790 58.000 -0.528 0.000 1.239 37 F CB -0.531 38.252 39.000 -0.362 0.000 0.991 37 F HN 0.039 nan 8.300 nan 0.000 0.474 38 c N 0.975 119.227 118.600 -0.580 0.000 2.435 38 c HA -0.128 4.443 4.570 0.001 0.000 0.279 38 c C 2.596 176.307 174.090 -0.631 0.000 1.321 38 c CA 1.083 56.905 56.329 -0.844 0.000 1.752 38 c CB -1.472 40.152 42.510 -1.477 0.000 1.959 38 c HN 0.539 nan 8.230 nan 0.000 0.500 39 N N 1.349 119.819 118.700 -0.384 0.000 2.223 39 N HA -0.075 4.665 4.740 0.001 0.000 0.185 39 N C 1.831 177.219 175.510 -0.203 0.000 1.016 39 N CA 1.573 54.541 53.050 -0.137 0.000 0.863 39 N CB -0.410 38.085 38.487 0.013 0.000 0.983 39 N HN 0.550 nan 8.380 nan 0.000 0.429 40 A N 0.610 123.226 122.820 -0.341 0.000 1.969 40 A HA -0.024 4.296 4.320 0.001 0.000 0.218 40 A C 2.484 179.814 177.584 -0.424 0.000 1.169 40 A CA 0.847 52.672 52.037 -0.353 0.000 0.635 40 A CB -0.508 18.176 19.000 -0.527 0.000 0.810 40 A HN 0.087 nan 8.150 nan 0.000 0.445 41 V N -0.377 119.165 119.914 -0.619 0.000 2.295 41 V HA -0.226 3.895 4.120 0.001 0.000 0.246 41 V C 2.573 178.500 176.094 -0.278 0.000 1.049 41 V CA 1.976 63.964 62.300 -0.519 0.000 1.024 41 V CB -0.756 30.687 31.823 -0.634 0.000 0.648 41 V HN 0.370 nan 8.190 nan 0.000 0.447 42 V N -0.282 119.501 119.914 -0.217 0.000 2.332 42 V HA -0.262 3.858 4.120 0.001 0.000 0.248 42 V C 2.544 178.586 176.094 -0.087 0.000 1.055 42 V CA 1.970 64.207 62.300 -0.106 0.000 1.038 42 V CB -0.645 31.153 31.823 -0.041 0.000 0.651 42 V HN 0.581 nan 8.190 nan 0.000 0.450 43 E N 0.485 120.627 120.200 -0.097 0.000 2.209 43 E HA -0.186 4.164 4.350 0.001 0.000 0.196 43 E C 2.423 178.986 176.600 -0.062 0.000 0.993 43 E CA 1.692 58.054 56.400 -0.064 0.000 0.819 43 E CB -0.135 29.535 29.700 -0.051 0.000 0.745 43 E HN 0.791 nan 8.360 nan 0.000 0.477 44 S N -0.173 115.472 115.700 -0.092 0.000 2.458 44 S HA -0.013 4.458 4.470 0.001 0.000 0.223 44 S C 0.718 175.285 174.600 -0.056 0.000 1.019 44 S CA 0.089 58.243 58.200 -0.076 0.000 0.937 44 S CB 0.114 63.247 63.200 -0.111 0.000 0.788 44 S HN 0.001 nan 8.310 nan 0.000 0.511 45 N N 0.727 119.395 118.700 -0.053 0.000 2.716 45 N HA 0.549 5.289 4.740 0.001 0.000 0.253 45 N C 0.223 175.698 175.510 -0.058 0.000 1.170 45 N CA 0.267 53.285 53.050 -0.054 0.000 0.807 45 N CB 1.353 39.819 38.487 -0.035 0.000 1.183 45 N HN 0.335 nan 8.380 nan 0.000 0.524 46 G N 0.375 109.125 108.800 -0.083 0.000 2.155 46 G HA2 -0.334 3.626 3.960 0.001 0.000 0.257 46 G HA3 -0.334 3.626 3.960 0.001 0.000 0.257 46 G C 0.922 175.777 174.900 -0.075 0.000 0.983 46 G CA 1.106 46.156 45.100 -0.082 0.000 0.676 46 G HN 0.498 nan 8.290 nan 0.000 0.528 47 T N -0.198 114.310 114.554 -0.076 0.000 3.051 47 T HA 0.299 4.650 4.350 0.001 0.000 0.255 47 T C 1.233 175.897 174.700 -0.059 0.000 1.085 47 T CA 0.103 62.170 62.100 -0.055 0.000 1.109 47 T CB 0.289 69.132 68.868 -0.041 0.000 0.921 47 T HN 0.347 nan 8.240 nan 0.000 0.488 48 L N 3.621 124.782 121.223 -0.103 0.000 2.416 48 L HA 0.288 4.628 4.340 0.001 0.000 0.272 48 L C 0.418 177.257 176.870 -0.052 0.000 1.161 48 L CA 0.163 54.942 54.840 -0.102 0.000 0.845 48 L CB 0.748 42.667 42.059 -0.233 0.000 1.119 48 L HN 0.298 nan 8.230 nan 0.000 0.464 49 T N 2.075 116.663 114.554 0.057 0.000 2.926 49 T HA 0.463 4.814 4.350 0.001 0.000 0.289 49 T C -0.553 174.273 174.700 0.211 0.000 1.054 49 T CA -0.924 61.256 62.100 0.134 0.000 1.015 49 T CB 1.969 70.861 68.868 0.039 0.000 1.167 49 T HN 0.382 nan 8.240 nan 0.000 0.526 50 L N 1.751 123.007 121.223 0.054 0.000 2.265 50 L HA 0.554 4.894 4.340 0.001 0.000 0.288 50 L C 1.402 178.131 176.870 -0.236 0.000 1.058 50 L CA 0.293 54.953 54.840 -0.300 0.000 0.809 50 L CB 1.265 42.965 42.059 -0.599 0.000 1.179 50 L HN 0.925 nan 8.230 nan 0.000 0.429 51 S N 4.370 119.906 115.700 -0.273 0.000 2.336 51 S HA 0.080 4.550 4.470 0.001 0.000 0.216 51 S C 0.363 174.823 174.600 -0.233 0.000 1.032 51 S CA 0.913 58.956 58.200 -0.261 0.000 0.973 51 S CB -0.140 62.844 63.200 -0.360 0.000 0.888 51 S HN 0.874 nan 8.310 nan 0.000 0.455 52 H N -3.097 115.815 119.070 -0.262 0.000 2.967 52 H HA 0.364 4.921 4.556 0.000 0.000 0.318 52 H C -1.498 173.578 175.328 -0.420 0.000 1.375 52 H CA -1.064 54.810 56.048 -0.289 0.000 1.132 52 H CB -0.106 29.590 29.762 -0.111 0.000 1.848 52 H HN 0.189 nan 8.280 nan 0.000 0.524 53 F N 0.762 120.781 119.950 0.115 0.000 2.382 53 F HA 0.482 5.009 4.527 0.000 0.000 0.331 53 F C 1.416 177.228 175.800 0.020 0.000 1.121 53 F CA 1.666 59.680 58.000 0.023 0.000 1.183 53 F CB 1.100 40.072 39.000 -0.046 0.000 1.207 53 F HN 1.052 nan 8.300 nan 0.000 0.555 54 G N 1.509 110.421 108.800 0.187 0.000 2.730 54 G HA2 -0.126 3.834 3.960 0.001 0.000 0.686 54 G HA3 -0.126 3.834 3.960 0.001 0.000 0.686 54 G C -0.777 174.188 174.900 0.108 0.000 1.343 54 G CA -0.771 44.369 45.100 0.067 0.000 0.826 54 G HN 0.901 nan 8.290 nan 0.000 0.582 55 K N -0.254 120.183 120.400 0.061 0.000 2.336 55 K HA 0.456 4.777 4.320 0.001 0.000 0.262 55 K C 0.976 177.679 176.600 0.172 0.000 0.992 55 K CA -0.081 56.258 56.287 0.087 0.000 0.927 55 K CB 0.224 32.773 32.500 0.082 0.000 0.956 55 K HN 0.617 nan 8.250 nan 0.000 0.495 56 c N 0.000 118.678 118.600 0.131 0.000 0.000 56 c HA 0.000 4.570 4.570 0.001 0.000 0.000 56 c CA 0.000 56.411 56.329 0.137 0.000 0.000 56 c CB 0.000 42.524 42.510 0.023 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000