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 1cad_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK DATA SEQUENCE LED 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.661 177.584 0.129 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.061 19.000 0.101 0.000 0.831 2 K N -0.369 120.052 120.400 0.034 0.000 2.318 2 K HA 0.649 4.974 4.320 0.008 0.000 0.249 2 K C -1.906 174.729 176.600 0.059 0.000 0.942 2 K CA -0.237 56.109 56.287 0.099 0.000 0.808 2 K CB 1.985 34.483 32.500 -0.004 0.000 1.189 2 K HN 0.571 nan 8.250 nan 0.000 0.428 3 W N 1.284 122.609 121.300 0.043 0.000 2.839 3 W HA 0.426 5.100 4.660 0.024 0.000 0.334 3 W C -0.852 175.771 176.519 0.174 0.000 1.064 3 W CA -0.684 56.691 57.345 0.050 0.000 1.236 3 W CB 1.538 30.943 29.460 -0.092 0.000 1.405 3 W HN 0.145 nan 8.180 nan 0.000 0.478 4 V N 3.987 124.051 119.914 0.250 0.000 2.532 4 V HA 0.403 4.528 4.120 0.008 0.000 0.295 4 V C -0.198 175.843 176.094 -0.089 0.000 1.041 4 V CA -0.891 61.477 62.300 0.114 0.000 0.926 4 V CB 1.200 33.027 31.823 0.007 0.000 0.992 4 V HN 0.760 nan 8.190 nan 0.000 0.457 5 C N 7.412 126.505 119.300 -0.346 0.000 2.610 5 C HA 0.278 4.743 4.460 0.008 0.000 0.382 5 C C 1.659 176.452 174.990 -0.327 0.000 1.287 5 C CA -0.346 58.174 59.018 -0.829 0.000 1.640 5 C CB -1.256 26.180 27.740 -0.508 0.000 2.335 5 C HN 1.054 nan 8.230 nan 0.000 0.577 6 K N 3.984 124.230 120.400 -0.256 0.000 2.519 6 K HA -0.074 4.251 4.320 0.008 0.000 0.196 6 K C 1.491 178.041 176.600 -0.083 0.000 1.041 6 K CA 1.032 57.252 56.287 -0.111 0.000 0.954 6 K CB 0.086 32.550 32.500 -0.059 0.000 0.774 6 K HN 0.717 nan 8.250 nan 0.000 0.480 7 I N 0.000 120.508 120.570 -0.104 0.000 2.429 7 I HA -0.165 4.010 4.170 0.008 0.000 0.247 7 I C 2.446 178.543 176.117 -0.033 0.000 1.099 7 I CA 1.057 62.325 61.300 -0.054 0.000 1.422 7 I CB -1.007 36.967 38.000 -0.044 0.000 1.112 7 I HN 0.279 nan 8.210 nan 0.000 0.430 8 C N -0.835 118.448 119.300 -0.028 0.000 3.188 8 C HA 0.673 5.138 4.460 0.008 0.000 0.315 8 C C 1.745 176.757 174.990 0.036 0.000 1.285 8 C CA 0.231 59.258 59.018 0.014 0.000 1.729 8 C CB 0.234 27.997 27.740 0.039 0.000 2.257 8 C HN 0.660 nan 8.230 nan 0.000 0.645 9 G N -0.139 108.675 108.800 0.024 0.000 2.179 9 G HA2 -0.232 3.733 3.960 0.008 0.000 0.220 9 G HA3 -0.232 3.733 3.960 0.008 0.000 0.220 9 G C -0.111 174.836 174.900 0.079 0.000 0.990 9 G CA 0.191 45.309 45.100 0.031 0.000 0.646 9 G HN 0.923 nan 8.290 nan 0.000 0.517 10 Y N 2.298 122.622 120.300 0.040 0.000 2.683 10 Y HA 0.457 5.010 4.550 0.006 0.000 0.340 10 Y C 0.476 176.500 175.900 0.208 0.000 1.245 10 Y CA -0.220 57.959 58.100 0.132 0.000 1.485 10 Y CB 0.346 38.921 38.460 0.192 0.000 1.328 10 Y HN 0.155 nan 8.280 nan 0.000 0.603 11 I N 7.877 128.000 120.570 -0.745 0.000 2.354 11 I HA 0.048 4.223 4.170 0.008 0.000 0.286 11 I C -1.054 174.677 176.117 -0.642 0.000 1.007 11 I CA -0.811 60.222 61.300 -0.445 0.000 1.167 11 I CB 0.591 38.458 38.000 -0.221 0.000 1.320 11 I HN 0.637 nan 8.210 nan 0.000 0.458 12 Y N 6.266 126.515 120.300 -0.085 0.000 2.486 12 Y HA 0.184 4.749 4.550 0.025 0.000 0.348 12 Y C 0.067 176.058 175.900 0.151 0.000 1.000 12 Y CA -0.308 57.896 58.100 0.174 0.000 1.253 12 Y CB 0.277 38.959 38.460 0.369 0.000 1.140 12 Y HN 0.489 nan 8.280 nan 0.000 0.526 13 D N 5.059 125.122 120.400 -0.560 0.000 2.329 13 D HA 0.118 4.763 4.640 0.008 0.000 0.232 13 D C 0.621 176.557 176.300 -0.607 0.000 1.088 13 D CA -0.142 53.626 54.000 -0.387 0.000 0.835 13 D CB 1.039 41.715 40.800 -0.206 0.000 1.078 13 D HN 0.784 nan 8.370 nan 0.000 0.495 14 E N 1.992 121.981 120.200 -0.352 0.000 2.130 14 E HA -0.195 4.159 4.350 0.008 0.000 0.196 14 E C 0.754 177.279 176.600 -0.126 0.000 0.998 14 E CA 1.107 57.394 56.400 -0.188 0.000 0.806 14 E CB 0.280 30.025 29.700 0.075 0.000 0.738 14 E HN 0.538 nan 8.360 nan 0.000 0.459 15 D N -0.075 120.266 120.400 -0.098 0.000 2.178 15 D HA -0.105 4.540 4.640 0.008 0.000 0.202 15 D C 1.689 177.952 176.300 -0.062 0.000 0.974 15 D CA 1.200 55.166 54.000 -0.056 0.000 0.841 15 D CB -0.040 40.736 40.800 -0.040 0.000 0.953 15 D HN 0.195 nan 8.370 nan 0.000 0.478 16 A N 0.160 122.916 122.820 -0.107 0.000 2.081 16 A HA 0.431 4.756 4.320 0.008 0.000 0.214 16 A C 1.450 179.016 177.584 -0.030 0.000 1.158 16 A CA 1.190 53.193 52.037 -0.057 0.000 0.724 16 A CB -0.311 18.662 19.000 -0.046 0.000 0.826 16 A HN 0.308 nan 8.150 nan 0.000 0.463 17 G N -0.409 108.333 108.800 -0.097 0.000 2.692 17 G HA2 -0.180 3.785 3.960 0.008 0.000 0.248 17 G HA3 -0.180 3.785 3.960 0.008 0.000 0.248 17 G C -0.256 174.783 174.900 0.233 0.000 1.340 17 G CA 0.336 45.489 45.100 0.087 0.000 0.896 17 G HN 0.762 nan 8.290 nan 0.000 0.570 18 D N 0.095 120.679 120.400 0.306 0.000 2.879 18 D HA 0.450 5.095 4.640 0.008 0.000 0.351 18 D C -0.696 175.733 176.300 0.213 0.000 1.239 18 D CA -0.765 53.442 54.000 0.345 0.000 0.771 18 D CB 0.573 41.719 40.800 0.577 0.000 1.176 18 D HN 0.097 nan 8.370 nan 0.000 0.496 19 P HA -0.176 nan 4.420 nan 0.000 0.217 19 P C 1.186 178.536 177.300 0.083 0.000 1.151 19 P CA 0.969 64.127 63.100 0.096 0.000 0.849 19 P CB 0.386 32.130 31.700 0.073 0.000 0.787 20 D N -0.705 119.746 120.400 0.086 0.000 2.158 20 D HA -0.123 4.522 4.640 0.008 0.000 0.197 20 D C 0.874 177.204 176.300 0.050 0.000 0.995 20 D CA 0.998 55.033 54.000 0.057 0.000 0.846 20 D CB -0.257 40.573 40.800 0.050 0.000 0.941 20 D HN 0.218 nan 8.370 nan 0.000 0.456 21 N N -0.481 118.268 118.700 0.081 0.000 2.380 21 N HA 0.160 4.905 4.740 0.008 0.000 0.255 21 N C 0.662 176.233 175.510 0.102 0.000 1.158 21 N CA 0.247 53.340 53.050 0.072 0.000 0.878 21 N CB 1.276 39.800 38.487 0.061 0.000 1.138 21 N HN 0.112 nan 8.380 nan 0.000 0.509 22 G N 1.151 109.999 108.800 0.080 0.000 2.176 22 G HA2 -0.216 3.749 3.960 0.008 0.000 0.252 22 G HA3 -0.216 3.749 3.960 0.008 0.000 0.252 22 G C -0.243 174.698 174.900 0.068 0.000 1.024 22 G CA -0.231 44.907 45.100 0.063 0.000 0.755 22 G HN 0.277 nan 8.290 nan 0.000 0.507 23 I N 1.897 122.524 120.570 0.093 0.000 2.448 23 I HA 0.334 4.509 4.170 0.008 0.000 0.281 23 I C 0.983 177.143 176.117 0.071 0.000 1.027 23 I CA -0.906 60.434 61.300 0.067 0.000 1.111 23 I CB 0.813 38.863 38.000 0.082 0.000 1.236 23 I HN 0.334 nan 8.210 nan 0.000 0.452 24 S N 7.151 122.874 115.700 0.039 0.000 2.608 24 S HA 0.515 4.990 4.470 0.008 0.000 0.261 24 S C -2.601 172.022 174.600 0.039 0.000 1.314 24 S CA -1.089 57.133 58.200 0.037 0.000 0.992 24 S CB 0.169 63.381 63.200 0.020 0.000 0.935 24 S HN 0.324 nan 8.310 nan 0.000 0.564 25 P HA 0.310 nan 4.420 nan 0.000 0.267 25 P C 0.875 178.182 177.300 0.011 0.000 1.205 25 P CA 1.127 64.237 63.100 0.017 0.000 0.765 25 P CB 0.353 32.061 31.700 0.012 0.000 0.828 26 G N 1.492 110.295 108.800 0.006 0.000 2.163 26 G HA2 -0.173 3.792 3.960 0.008 0.000 0.213 26 G HA3 -0.173 3.792 3.960 0.008 0.000 0.213 26 G C 0.098 175.010 174.900 0.020 0.000 0.991 26 G CA -0.326 44.779 45.100 0.010 0.000 0.653 26 G HN 0.539 nan 8.290 nan 0.000 0.518 27 T N 2.195 116.770 114.554 0.035 0.000 2.737 27 T HA 0.435 4.790 4.350 0.008 0.000 0.296 27 T C 0.565 175.300 174.700 0.057 0.000 0.922 27 T CA -0.012 62.098 62.100 0.017 0.000 1.079 27 T CB 1.222 70.078 68.868 -0.020 0.000 0.892 27 T HN 0.338 nan 8.240 nan 0.000 0.514 28 K N 2.309 122.718 120.400 0.015 0.000 2.401 28 K HA 0.101 4.426 4.320 0.008 0.000 0.278 28 K C 0.875 177.419 176.600 -0.095 0.000 1.018 28 K CA -0.346 55.972 56.287 0.052 0.000 0.981 28 K CB 0.341 32.871 32.500 0.050 0.000 0.933 28 K HN 0.496 nan 8.250 nan 0.000 0.477 29 F N 2.814 122.615 119.950 -0.248 0.000 2.111 29 F HA -0.289 4.246 4.527 0.013 0.000 0.300 29 F C 1.471 176.869 175.800 -0.669 0.000 1.088 29 F CA 1.969 59.498 58.000 -0.785 0.000 1.243 29 F CB 0.143 38.189 39.000 -1.591 0.000 0.996 29 F HN 0.667 nan 8.300 nan 0.000 0.483 30 E N -0.335 119.688 120.200 -0.296 0.000 2.338 30 E HA -0.135 4.220 4.350 0.008 0.000 0.197 30 E C 1.691 178.120 176.600 -0.285 0.000 1.007 30 E CA 0.944 57.197 56.400 -0.245 0.000 0.849 30 E CB -0.158 29.526 29.700 -0.026 0.000 0.774 30 E HN 0.384 nan 8.360 nan 0.000 0.506 31 E N -0.085 119.937 120.200 -0.297 0.000 2.474 31 E HA 0.089 4.444 4.350 0.008 0.000 0.195 31 E C 0.265 176.649 176.600 -0.360 0.000 1.039 31 E CA -0.025 56.224 56.400 -0.251 0.000 0.881 31 E CB 0.166 29.769 29.700 -0.162 0.000 0.970 31 E HN 0.295 nan 8.360 nan 0.000 0.486 32 L N 2.250 123.108 121.223 -0.608 0.000 2.473 32 L HA 0.089 4.434 4.340 0.008 0.000 0.268 32 L C -1.948 174.658 176.870 -0.439 0.000 1.215 32 L CA -1.513 52.905 54.840 -0.705 0.000 0.823 32 L CB -0.264 41.005 42.059 -1.316 0.000 1.099 32 L HN -0.193 nan 8.230 nan 0.000 0.483 33 P HA 0.050 nan 4.420 nan 0.000 0.271 33 P C -0.362 176.872 177.300 -0.110 0.000 1.216 33 P CA -0.235 62.785 63.100 -0.134 0.000 0.776 33 P CB 0.514 32.184 31.700 -0.050 0.000 0.881 34 D N 0.832 121.177 120.400 -0.092 0.000 2.265 34 D HA -0.166 4.479 4.640 0.008 0.000 0.208 34 D C 1.147 177.433 176.300 -0.023 0.000 0.977 34 D CA 1.278 55.238 54.000 -0.067 0.000 0.871 34 D CB -0.273 40.498 40.800 -0.049 0.000 0.925 34 D HN 0.563 nan 8.370 nan 0.000 0.485 35 D N -1.349 119.045 120.400 -0.010 0.000 2.354 35 D HA -0.104 4.541 4.640 0.008 0.000 0.209 35 D C 0.704 177.014 176.300 0.016 0.000 1.015 35 D CA -0.446 53.552 54.000 -0.003 0.000 0.867 35 D CB -0.449 40.343 40.800 -0.013 0.000 0.933 35 D HN 0.216 nan 8.370 nan 0.000 0.520 36 W N 3.078 124.271 121.300 -0.179 0.000 2.223 36 W HA 0.230 4.873 4.660 -0.028 0.000 0.334 36 W C -0.004 176.406 176.519 -0.183 0.000 1.334 36 W CA -0.138 57.082 57.345 -0.209 0.000 1.246 36 W CB 0.737 29.998 29.460 -0.331 0.000 1.184 36 W HN -0.119 nan 8.180 nan 0.000 0.563 37 V N 4.346 123.712 119.914 -0.912 0.000 3.155 37 V HA 0.479 4.604 4.120 0.008 0.000 0.313 37 V C -0.184 175.043 176.094 -1.445 0.000 1.162 37 V CA -1.823 59.988 62.300 -0.815 0.000 1.048 37 V CB 0.646 32.243 31.823 -0.377 0.000 1.092 37 V HN 0.774 nan 8.190 nan 0.000 0.447 38 C N 3.687 122.638 119.300 -0.581 0.000 2.634 38 C HA 0.377 4.842 4.460 0.008 0.000 0.418 38 C C -0.322 174.381 174.990 -0.478 0.000 1.373 38 C CA -0.192 58.636 59.018 -0.317 0.000 1.756 38 C CB 0.337 28.190 27.740 0.188 0.000 2.589 38 C HN 0.891 nan 8.230 nan 0.000 0.602 39 P HA -0.071 nan 4.420 nan 0.000 0.226 39 P C 1.265 178.377 177.300 -0.314 0.000 1.153 39 P CA 1.303 64.154 63.100 -0.415 0.000 0.777 39 P CB 0.020 31.504 31.700 -0.361 0.000 0.794 40 I N -0.190 120.188 120.570 -0.321 0.000 2.685 40 I HA -0.023 4.152 4.170 0.008 0.000 0.251 40 I C 2.366 178.426 176.117 -0.094 0.000 1.102 40 I CA 1.086 62.290 61.300 -0.160 0.000 1.442 40 I CB -1.484 36.471 38.000 -0.076 0.000 1.194 40 I HN 0.122 nan 8.210 nan 0.000 0.448 41 C N -0.527 118.727 119.300 -0.077 0.000 3.336 41 C HA 0.675 5.139 4.460 0.008 0.000 0.291 41 C C 1.666 176.619 174.990 -0.062 0.000 1.363 41 C CA -0.004 58.984 59.018 -0.050 0.000 1.737 41 C CB -0.101 27.625 27.740 -0.022 0.000 2.274 41 C HN 0.685 nan 8.230 nan 0.000 0.663 42 G N 1.229 109.969 108.800 -0.101 0.000 2.162 42 G HA2 0.066 4.031 3.960 0.008 0.000 0.260 42 G HA3 0.066 4.031 3.960 0.008 0.000 0.260 42 G C 0.339 175.203 174.900 -0.061 0.000 0.976 42 G CA 0.371 45.403 45.100 -0.114 0.000 0.655 42 G HN 1.641 nan 8.290 nan 0.000 0.533 43 A N 1.243 124.062 122.820 -0.002 0.000 2.498 43 A HA 0.607 4.932 4.320 0.008 0.000 0.239 43 A C -0.668 177.003 177.584 0.146 0.000 1.068 43 A CA -0.131 51.944 52.037 0.063 0.000 0.766 43 A CB 0.304 19.341 19.000 0.063 0.000 1.003 43 A HN 0.315 nan 8.150 nan 0.000 0.497 44 P HA 0.085 nan 4.420 nan 0.000 0.271 44 P C 0.236 177.762 177.300 0.376 0.000 1.244 44 P CA -0.148 63.056 63.100 0.173 0.000 0.793 44 P CB 0.582 32.354 31.700 0.121 0.000 0.984 45 K N 0.329 120.927 120.400 0.331 0.000 2.147 45 K HA -0.118 4.207 4.320 0.008 0.000 0.205 45 K C 2.202 179.132 176.600 0.550 0.000 1.049 45 K CA 1.974 58.531 56.287 0.449 0.000 0.936 45 K CB -0.489 32.075 32.500 0.107 0.000 0.722 45 K HN 0.532 nan 8.250 nan 0.000 0.446 46 S N 1.298 117.201 115.700 0.339 0.000 2.420 46 S HA -0.152 4.323 4.470 0.008 0.000 0.237 46 S C 1.360 176.141 174.600 0.300 0.000 1.023 46 S CA 1.077 59.445 58.200 0.280 0.000 0.991 46 S CB -0.169 63.136 63.200 0.175 0.000 0.792 46 S HN 0.207 nan 8.310 nan 0.000 0.488 47 E N 0.559 120.956 120.200 0.329 0.000 2.494 47 E HA 0.264 4.619 4.350 0.008 0.000 0.193 47 E C -0.649 176.030 176.600 0.131 0.000 1.074 47 E CA -0.051 56.462 56.400 0.188 0.000 0.867 47 E CB -0.317 29.436 29.700 0.088 0.000 0.924 47 E HN 0.577 nan 8.360 nan 0.000 0.502 48 F N 1.096 121.182 119.950 0.227 0.000 2.399 48 F HA 0.268 4.795 4.527 0.001 0.000 0.334 48 F C 0.786 176.697 175.800 0.185 0.000 1.097 48 F CA -0.835 57.288 58.000 0.205 0.000 1.076 48 F CB 1.185 40.265 39.000 0.132 0.000 1.162 48 F HN -0.231 nan 8.300 nan 0.000 0.495 49 E N 3.336 123.694 120.200 0.263 0.000 2.218 49 E HA 0.241 4.596 4.350 0.008 0.000 0.263 49 E C -0.966 175.567 176.600 -0.111 0.000 0.879 49 E CA -0.938 55.516 56.400 0.091 0.000 0.762 49 E CB 1.229 30.936 29.700 0.012 0.000 1.166 49 E HN 0.578 nan 8.360 nan 0.000 0.415 50 K N 4.361 124.400 120.400 -0.602 0.000 2.414 50 K HA 0.088 4.413 4.320 0.008 0.000 0.272 50 K C -0.536 175.742 176.600 -0.538 0.000 0.993 50 K CA -0.130 55.459 56.287 -1.163 0.000 0.964 50 K CB 0.491 31.965 32.500 -1.711 0.000 0.925 50 K HN 0.571 nan 8.250 nan 0.000 0.487 51 L N 5.824 126.789 121.223 -0.430 0.000 2.288 51 L HA 0.249 4.594 4.340 0.008 0.000 0.283 51 L C -0.124 176.614 176.870 -0.220 0.000 1.072 51 L CA -0.155 54.543 54.840 -0.236 0.000 0.862 51 L CB 0.019 41.987 42.059 -0.151 0.000 1.245 51 L HN 0.790 nan 8.230 nan 0.000 0.432 52 E N 1.142 121.224 120.200 -0.198 0.000 2.445 52 E HA 0.384 4.739 4.350 0.008 0.000 0.279 52 E C -1.650 174.882 176.600 -0.113 0.000 1.018 52 E CA -1.061 55.246 56.400 -0.156 0.000 0.816 52 E CB 1.549 31.137 29.700 -0.188 0.000 1.356 52 E HN 0.293 nan 8.360 nan 0.000 0.462 53 D N 0.000 120.349 120.400 -0.086 0.000 0.000 53 D HA 0.000 4.645 4.640 0.008 0.000 0.000 53 D CA 0.000 53.961 54.000 -0.065 0.000 0.000 53 D CB 0.000 40.770 40.800 -0.050 0.000 0.000 53 D HN 0.000 nan 8.370 nan 0.000 0.000