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 1ocz_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.001 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 3.930 118.485 114.554 0.001 0.000 2.906 2 T HA 1.032 5.382 4.350 -0.000 0.000 0.295 2 T C -0.907 173.793 174.700 0.001 0.000 1.061 2 T CA -0.127 61.974 62.100 0.001 0.000 1.000 2 T CB 1.989 70.857 68.868 0.001 0.000 1.103 2 T HN 1.365 nan 8.240 nan 0.000 0.486 3 A N 2.026 124.846 122.820 0.001 0.000 2.594 3 A HA 0.743 5.063 4.320 -0.000 0.000 0.295 3 A C -0.673 176.912 177.584 0.001 0.000 1.071 3 A CA -1.177 50.860 52.037 0.001 0.000 0.685 3 A CB 1.267 20.268 19.000 0.001 0.000 1.285 3 A HN 0.934 nan 8.150 nan 0.000 0.405 4 K N 1.856 122.256 120.400 0.001 0.000 2.319 4 K HA 0.364 4.684 4.320 -0.000 0.000 0.265 4 K C -1.927 174.673 176.600 0.000 0.000 1.000 4 K CA -0.938 55.350 56.287 0.001 0.000 0.943 4 K CB 0.071 32.572 32.500 0.001 0.000 0.950 4 K HN 0.612 nan 8.250 nan 0.000 0.485 5 P HA -0.004 nan 4.420 nan 0.000 0.271 5 P C -0.989 176.311 177.300 -0.000 0.000 1.244 5 P CA -0.413 62.687 63.100 -0.000 0.000 0.793 5 P CB 0.391 32.090 31.700 -0.001 0.000 0.984 6 A N 1.369 124.189 122.820 -0.000 0.000 2.491 6 A HA 0.036 4.356 4.320 -0.000 0.000 0.261 6 A C 1.434 179.018 177.584 -0.000 0.000 1.101 6 A CA -0.122 51.915 52.037 -0.000 0.000 0.772 6 A CB -0.360 18.639 19.000 -0.001 0.000 1.043 6 A HN 0.493 nan 8.150 nan 0.000 0.501 7 K N 0.818 121.218 120.400 0.000 0.000 2.209 7 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 7 K C 0.296 176.896 176.600 0.000 0.000 1.048 7 K CA 1.724 58.011 56.287 0.000 0.000 0.940 7 K CB -0.024 32.476 32.500 0.001 0.000 0.729 7 K HN 0.889 nan 8.250 nan 0.000 0.451 8 T N -0.036 114.518 114.554 0.000 0.000 3.631 8 T HA 0.208 4.558 4.350 -0.000 0.000 0.256 8 T C -2.604 172.095 174.700 -0.001 0.000 1.187 8 T CA -1.575 60.525 62.100 -0.000 0.000 1.667 8 T CB 0.771 69.639 68.868 0.001 0.000 0.804 8 T HN -0.101 nan 8.240 nan 0.000 0.639 9 P HA 0.135 nan 4.420 nan 0.000 0.266 9 P C -0.532 176.766 177.300 -0.003 0.000 1.186 9 P CA 0.214 63.313 63.100 -0.002 0.000 0.767 9 P CB 0.445 32.143 31.700 -0.003 0.000 0.820 10 T N 1.087 115.639 114.554 -0.004 0.000 2.947 10 T HA 0.271 4.621 4.350 -0.000 0.000 0.337 10 T C 0.485 175.179 174.700 -0.009 0.000 1.139 10 T CA -0.534 61.562 62.100 -0.006 0.000 0.992 10 T CB -0.014 68.851 68.868 -0.006 0.000 1.043 10 T HN 0.492 nan 8.240 nan 0.000 0.498 11 S N 3.644 119.338 115.700 -0.009 0.000 2.568 11 S HA 0.124 4.594 4.470 -0.000 0.000 0.282 11 S C -1.631 172.961 174.600 -0.015 0.000 1.338 11 S CA -0.940 57.254 58.200 -0.011 0.000 1.045 11 S CB 0.624 63.818 63.200 -0.010 0.000 0.873 11 S HN 0.234 nan 8.310 nan 0.000 0.516 12 P HA -0.188 nan 4.420 nan 0.000 0.218 12 P C 1.029 178.314 177.300 -0.025 0.000 1.154 12 P CA 1.557 64.644 63.100 -0.022 0.000 0.872 12 P CB -0.000 31.688 31.700 -0.020 0.000 0.790 13 K N -0.066 120.322 120.400 -0.020 0.000 2.009 13 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 13 K C 2.030 178.616 176.600 -0.022 0.000 1.049 13 K CA 1.623 57.897 56.287 -0.021 0.000 0.929 13 K CB -0.927 31.563 32.500 -0.016 0.000 0.714 13 K HN 0.292 nan 8.250 nan 0.000 0.440 14 E N 0.737 120.926 120.200 -0.018 0.000 2.058 14 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 14 E C 2.258 178.845 176.600 -0.023 0.000 0.997 14 E CA 1.308 57.698 56.400 -0.016 0.000 0.801 14 E CB -0.140 29.553 29.700 -0.011 0.000 0.746 14 E HN 0.344 nan 8.360 nan 0.000 0.450 15 Q N 0.018 119.802 119.800 -0.026 0.000 2.135 15 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 15 Q C 2.208 178.174 176.000 -0.056 0.000 0.981 15 Q CA 1.310 57.091 55.803 -0.036 0.000 0.856 15 Q CB -0.171 28.546 28.738 -0.035 0.000 0.902 15 Q HN 0.263 nan 8.270 nan 0.000 0.425 16 A N 0.733 123.519 122.820 -0.057 0.000 1.898 16 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 16 A C 1.995 179.536 177.584 -0.072 0.000 1.181 16 A CA 0.943 52.935 52.037 -0.076 0.000 0.620 16 A CB -0.517 18.447 19.000 -0.060 0.000 0.819 16 A HN 0.278 nan 8.150 nan 0.000 0.442 17 I N -0.192 120.351 120.570 -0.046 0.000 2.127 17 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 17 I C 2.753 178.852 176.117 -0.029 0.000 1.075 17 I CA 1.344 62.625 61.300 -0.032 0.000 1.334 17 I CB -0.767 37.222 38.000 -0.018 0.000 1.040 17 I HN 0.389 nan 8.210 nan 0.000 0.405 18 G N 0.761 109.546 108.800 -0.026 0.000 2.442 18 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 18 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 18 G C 1.777 176.661 174.900 -0.025 0.000 1.141 18 G CA 0.634 45.727 45.100 -0.012 0.000 0.763 18 G HN 0.344 nan 8.290 nan 0.000 0.554 19 L N 0.468 121.639 121.223 -0.087 0.000 2.093 19 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 19 L C 3.014 179.740 176.870 -0.240 0.000 1.085 19 L CA 1.530 56.256 54.840 -0.190 0.000 0.755 19 L CB -0.183 41.702 42.059 -0.290 0.000 0.904 19 L HN 0.204 nan 8.230 nan 0.000 0.435 20 S N -0.630 114.972 115.700 -0.163 0.000 2.343 20 S HA -0.198 4.272 4.470 -0.000 0.000 0.219 20 S C 1.887 176.507 174.600 0.035 0.000 1.033 20 S CA 1.557 59.705 58.200 -0.087 0.000 1.014 20 S CB -0.501 62.666 63.200 -0.055 0.000 0.915 20 S HN 0.326 nan 8.310 nan 0.000 0.435 21 V N 1.873 121.811 119.914 0.040 0.000 2.324 21 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 21 V C 2.543 178.726 176.094 0.148 0.000 1.060 21 V CA 2.269 64.616 62.300 0.078 0.000 1.042 21 V CB -1.479 30.378 31.823 0.055 0.000 0.650 21 V HN 0.523 nan 8.190 nan 0.000 0.450 22 T N 0.012 114.670 114.554 0.174 0.000 2.652 22 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 22 T C 1.684 176.627 174.700 0.405 0.000 1.039 22 T CA 1.901 64.167 62.100 0.277 0.000 1.153 22 T CB -0.390 68.624 68.868 0.243 0.000 0.863 22 T HN 0.321 nan 8.240 nan 0.000 0.428 23 F N 0.945 120.928 119.950 0.055 0.000 2.126 23 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 23 F C 2.170 178.043 175.800 0.122 0.000 1.096 23 F CA 0.297 58.328 58.000 0.052 0.000 1.255 23 F CB -1.050 37.955 39.000 0.008 0.000 0.997 23 F HN 0.077 nan 8.300 nan 0.000 0.479 24 L N 0.055 121.449 121.223 0.285 0.000 2.017 24 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 24 L C 2.723 179.697 176.870 0.173 0.000 1.073 24 L CA 2.213 57.165 54.840 0.186 0.000 0.745 24 L CB -1.930 40.204 42.059 0.124 0.000 0.894 24 L HN 0.295 nan 8.230 nan 0.000 0.432 25 S N -1.590 114.224 115.700 0.190 0.000 2.442 25 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 25 S C 1.934 176.593 174.600 0.098 0.000 1.007 25 S CA 0.927 59.202 58.200 0.126 0.000 0.965 25 S CB -0.636 62.633 63.200 0.114 0.000 0.773 25 S HN 0.291 nan 8.310 nan 0.000 0.504 26 F N 1.007 120.975 119.950 0.030 0.000 2.374 26 F HA 0.432 4.959 4.527 -0.000 0.000 0.291 26 F C 2.020 177.822 175.800 0.005 0.000 1.084 26 F CA 0.409 58.408 58.000 -0.002 0.000 1.413 26 F CB -0.082 38.883 39.000 -0.058 0.000 1.099 26 F HN 0.147 nan 8.300 nan 0.000 0.534 27 L N -0.939 120.407 121.223 0.206 0.000 2.249 27 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 27 L C 2.094 179.034 176.870 0.117 0.000 1.090 27 L CA 0.502 55.422 54.840 0.134 0.000 0.802 27 L CB -0.505 41.621 42.059 0.113 0.000 0.947 27 L HN 0.122 nan 8.230 nan 0.000 0.453 28 L N 0.140 121.429 121.223 0.109 0.000 1.961 28 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 28 L C 0.021 176.975 176.870 0.141 0.000 1.075 28 L CA 1.486 56.390 54.840 0.107 0.000 0.749 28 L CB -2.048 40.055 42.059 0.075 0.000 0.890 28 L HN 0.153 nan 8.230 nan 0.000 0.433 29 P HA -0.236 nan 4.420 nan 0.000 0.216 29 P C 1.456 178.884 177.300 0.213 0.000 1.157 29 P CA 2.099 65.270 63.100 0.118 0.000 0.880 29 P CB -0.050 31.665 31.700 0.025 0.000 0.791 30 A N -0.445 122.466 122.820 0.151 0.000 1.877 30 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 30 A C 2.529 180.230 177.584 0.196 0.000 1.186 30 A CA 2.079 54.211 52.037 0.157 0.000 0.620 30 A CB -1.905 17.159 19.000 0.106 0.000 0.822 30 A HN 0.276 nan 8.150 nan 0.000 0.443 31 G N -1.428 107.480 108.800 0.180 0.000 2.476 31 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 31 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 31 G C 1.405 176.452 174.900 0.246 0.000 1.164 31 G CA 1.200 46.401 45.100 0.168 0.000 0.768 31 G HN 0.690 nan 8.290 nan 0.000 0.560 32 W N 0.954 122.335 121.300 0.135 0.000 2.332 32 W HA -0.141 4.519 4.660 0.000 0.000 0.321 32 W C 2.637 179.401 176.519 0.408 0.000 1.219 32 W CA 2.174 59.676 57.345 0.261 0.000 1.277 32 W CB -0.569 29.021 29.460 0.217 0.000 1.161 32 W HN 0.044 nan 8.180 nan 0.000 0.476 33 V N 1.111 121.377 119.914 0.587 0.000 2.282 33 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 33 V C 2.272 178.514 176.094 0.245 0.000 1.057 33 V CA 2.196 64.748 62.300 0.421 0.000 1.032 33 V CB -1.056 31.002 31.823 0.391 0.000 0.645 33 V HN 0.234 nan 8.190 nan 0.000 0.447 34 L N -1.694 119.634 121.223 0.175 0.000 2.217 34 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 34 L C 2.329 179.190 176.870 -0.015 0.000 1.107 34 L CA 1.377 56.269 54.840 0.086 0.000 0.783 34 L CB -0.607 41.502 42.059 0.082 0.000 0.919 34 L HN 0.427 nan 8.230 nan 0.000 0.442 35 Y N 0.124 120.293 120.300 -0.218 0.000 2.293 35 Y HA -0.226 4.324 4.550 -0.000 0.000 0.291 35 Y C 1.728 177.222 175.900 -0.677 0.000 1.137 35 Y CA 1.607 59.443 58.100 -0.440 0.000 1.202 35 Y CB -0.177 37.958 38.460 -0.543 0.000 0.990 35 Y HN 0.292 nan 8.280 nan 0.000 0.537 36 H N -0.621 118.153 119.070 -0.492 0.000 2.505 36 H HA 0.189 4.745 4.556 -0.000 0.000 0.289 36 H C 1.809 176.527 175.328 -1.017 0.000 1.052 36 H CA 0.044 55.580 56.048 -0.853 0.000 1.156 36 H CB -0.064 29.041 29.762 -1.097 0.000 1.507 36 H HN 0.314 nan 8.280 nan 0.000 0.548 37 L N 0.198 121.163 121.223 -0.430 0.000 2.013 37 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 37 L C 2.170 178.907 176.870 -0.221 0.000 1.073 37 L CA 1.994 56.726 54.840 -0.181 0.000 0.753 37 L CB -0.197 41.837 42.059 -0.043 0.000 0.890 37 L HN 0.397 nan 8.230 nan 0.000 0.432 38 D N 0.112 120.359 120.400 -0.256 0.000 2.106 38 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 38 D C 1.687 177.866 176.300 -0.201 0.000 0.997 38 D CA 1.784 55.669 54.000 -0.191 0.000 0.834 38 D CB -0.026 40.651 40.800 -0.205 0.000 0.956 38 D HN 0.243 nan 8.370 nan 0.000 0.448 39 N N -0.973 117.533 118.700 -0.323 0.000 2.258 39 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 39 N C 1.201 176.607 175.510 -0.174 0.000 1.012 39 N CA 1.034 53.916 53.050 -0.279 0.000 0.870 39 N CB -0.350 37.919 38.487 -0.363 0.000 0.977 39 N HN 0.420 nan 8.380 nan 0.000 0.434 40 Y N 0.628 120.896 120.300 -0.054 0.000 2.269 40 Y HA 0.142 4.692 4.550 -0.000 0.000 0.294 40 Y C 1.902 177.785 175.900 -0.029 0.000 1.120 40 Y CA 0.402 58.479 58.100 -0.038 0.000 1.159 40 Y CB -0.345 38.094 38.460 -0.034 0.000 1.024 40 Y HN -0.016 nan 8.280 nan 0.000 0.532 41 K N 0.026 120.490 120.400 0.107 0.000 2.211 41 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 41 K C 1.571 178.184 176.600 0.022 0.000 1.050 41 K CA 1.120 57.438 56.287 0.051 0.000 0.945 41 K CB -0.014 32.498 32.500 0.020 0.000 0.732 41 K HN -0.041 nan 8.250 nan 0.000 0.451 42 K N 0.379 120.782 120.400 0.004 0.000 2.426 42 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 42 K C -0.322 176.286 176.600 0.012 0.000 1.028 42 K CA 0.100 56.383 56.287 -0.007 0.000 1.047 42 K CB 0.413 32.893 32.500 -0.033 0.000 0.821 42 K HN 0.042 nan 8.250 nan 0.000 0.513 43 S N 0.000 115.724 115.700 0.040 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.234 58.200 0.057 0.000 1.107 43 S CB 0.000 63.220 63.200 0.034 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517