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 1occ_1_Z 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 0.001 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 3.866 118.421 114.554 0.001 0.000 2.940 2 T HA 1.035 5.385 4.350 -0.000 0.000 0.288 2 T C -0.275 174.425 174.700 0.001 0.000 1.033 2 T CA -0.205 61.896 62.100 0.001 0.000 1.033 2 T CB 2.018 70.886 68.868 0.000 0.000 1.079 2 T HN 1.320 nan 8.240 nan 0.000 0.496 3 A N 1.325 124.145 122.820 0.000 0.000 2.587 3 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 3 A C -0.708 176.876 177.584 0.000 0.000 1.087 3 A CA -1.218 50.820 52.037 0.000 0.000 0.692 3 A CB 1.228 20.229 19.000 0.001 0.000 1.291 3 A HN 0.868 nan 8.150 nan 0.000 0.407 4 K N 1.560 121.961 120.400 0.000 0.000 2.219 4 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 4 K C -2.029 174.571 176.600 -0.001 0.000 1.008 4 K CA -1.171 55.116 56.287 -0.000 0.000 0.928 4 K CB 0.109 32.609 32.500 -0.000 0.000 0.983 4 K HN 0.610 nan 8.250 nan 0.000 0.484 5 P HA 0.009 nan 4.420 nan 0.000 0.271 5 P C -0.903 176.397 177.300 -0.001 0.000 1.233 5 P CA -0.381 62.718 63.100 -0.001 0.000 0.789 5 P CB 0.434 32.133 31.700 -0.002 0.000 0.951 6 A N 2.046 124.865 122.820 -0.002 0.000 2.546 6 A HA -0.033 4.287 4.320 -0.000 0.000 0.243 6 A C 1.454 179.037 177.584 -0.001 0.000 1.063 6 A CA 0.195 52.231 52.037 -0.002 0.000 0.757 6 A CB -0.283 18.715 19.000 -0.002 0.000 0.991 6 A HN 0.536 nan 8.150 nan 0.000 0.503 7 K N 0.563 120.963 120.400 -0.001 0.000 2.097 7 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 7 K C 0.501 177.100 176.600 -0.001 0.000 1.050 7 K CA 1.710 57.997 56.287 -0.001 0.000 0.938 7 K CB 0.024 32.524 32.500 -0.000 0.000 0.718 7 K HN 0.898 nan 8.250 nan 0.000 0.442 8 T N 0.485 115.038 114.554 -0.001 0.000 3.504 8 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 8 T C -2.533 172.165 174.700 -0.003 0.000 1.530 8 T CA -1.696 60.403 62.100 -0.002 0.000 1.652 8 T CB 0.635 69.502 68.868 -0.002 0.000 0.895 8 T HN -0.085 nan 8.240 nan 0.000 0.674 9 P HA 0.065 nan 4.420 nan 0.000 0.266 9 P C -0.547 176.749 177.300 -0.006 0.000 1.180 9 P CA 0.259 63.356 63.100 -0.005 0.000 0.765 9 P CB 0.406 32.103 31.700 -0.005 0.000 0.806 10 T N 1.471 116.020 114.554 -0.008 0.000 2.874 10 T HA 0.277 4.627 4.350 -0.000 0.000 0.321 10 T C 0.588 175.281 174.700 -0.013 0.000 1.075 10 T CA -0.499 61.595 62.100 -0.010 0.000 0.966 10 T CB 0.114 68.976 68.868 -0.011 0.000 1.001 10 T HN 0.523 nan 8.240 nan 0.000 0.476 11 S N 3.807 119.500 115.700 -0.013 0.000 2.576 11 S HA 0.156 4.626 4.470 -0.000 0.000 0.272 11 S C -1.617 172.972 174.600 -0.018 0.000 1.352 11 S CA -0.917 57.275 58.200 -0.014 0.000 1.021 11 S CB 0.596 63.789 63.200 -0.012 0.000 0.887 11 S HN 0.216 nan 8.310 nan 0.000 0.542 12 P HA -0.155 nan 4.420 nan 0.000 0.215 12 P C 1.145 178.428 177.300 -0.029 0.000 1.163 12 P CA 1.523 64.609 63.100 -0.025 0.000 0.894 12 P CB -0.029 31.658 31.700 -0.022 0.000 0.791 13 K N -0.026 120.359 120.400 -0.024 0.000 2.020 13 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 13 K C 2.044 178.628 176.600 -0.027 0.000 1.050 13 K CA 1.737 58.009 56.287 -0.025 0.000 0.929 13 K CB -1.054 31.435 32.500 -0.019 0.000 0.714 13 K HN 0.257 nan 8.250 nan 0.000 0.443 14 E N 0.489 120.675 120.200 -0.023 0.000 2.097 14 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 14 E C 2.223 178.804 176.600 -0.030 0.000 1.000 14 E CA 1.416 57.802 56.400 -0.022 0.000 0.804 14 E CB -0.022 29.668 29.700 -0.017 0.000 0.740 14 E HN 0.355 nan 8.360 nan 0.000 0.454 15 Q N -0.133 119.645 119.800 -0.035 0.000 2.016 15 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 15 Q C 2.348 178.306 176.000 -0.070 0.000 0.978 15 Q CA 1.200 56.974 55.803 -0.048 0.000 0.833 15 Q CB -0.213 28.497 28.738 -0.046 0.000 0.895 15 Q HN 0.260 nan 8.270 nan 0.000 0.427 16 A N 0.996 123.775 122.820 -0.068 0.000 1.986 16 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 16 A C 2.010 179.543 177.584 -0.086 0.000 1.171 16 A CA 1.315 53.301 52.037 -0.086 0.000 0.640 16 A CB -0.692 18.270 19.000 -0.064 0.000 0.811 16 A HN 0.317 nan 8.150 nan 0.000 0.451 17 I N -0.851 119.683 120.570 -0.059 0.000 2.193 17 I HA -0.139 4.031 4.170 -0.000 0.000 0.240 17 I C 2.762 178.850 176.117 -0.048 0.000 1.084 17 I CA 1.114 62.387 61.300 -0.045 0.000 1.365 17 I CB -0.788 37.196 38.000 -0.027 0.000 1.064 17 I HN 0.384 nan 8.210 nan 0.000 0.410 18 G N 0.911 109.684 108.800 -0.045 0.000 2.432 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 18 G C 1.758 176.617 174.900 -0.067 0.000 1.135 18 G CA 0.546 45.625 45.100 -0.035 0.000 0.767 18 G HN 0.296 nan 8.290 nan 0.000 0.550 19 L N 0.366 121.505 121.223 -0.140 0.000 2.044 19 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 19 L C 3.049 179.691 176.870 -0.380 0.000 1.075 19 L CA 1.638 56.299 54.840 -0.298 0.000 0.747 19 L CB -0.244 41.591 42.059 -0.372 0.000 0.903 19 L HN 0.188 nan 8.230 nan 0.000 0.435 20 S N -0.721 114.833 115.700 -0.243 0.000 2.353 20 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 20 S C 1.891 176.492 174.600 0.003 0.000 1.035 20 S CA 1.586 59.705 58.200 -0.134 0.000 1.025 20 S CB -0.459 62.699 63.200 -0.069 0.000 0.902 20 S HN 0.326 nan 8.310 nan 0.000 0.440 21 V N 1.560 121.481 119.914 0.011 0.000 2.255 21 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 21 V C 2.570 178.747 176.094 0.139 0.000 1.051 21 V CA 2.251 64.589 62.300 0.064 0.000 1.018 21 V CB -1.388 30.460 31.823 0.041 0.000 0.641 21 V HN 0.510 nan 8.190 nan 0.000 0.445 22 T N -0.007 114.632 114.554 0.142 0.000 2.699 22 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 22 T C 1.677 176.634 174.700 0.428 0.000 1.036 22 T CA 1.805 64.060 62.100 0.260 0.000 1.147 22 T CB -0.350 68.631 68.868 0.188 0.000 0.862 22 T HN 0.303 nan 8.240 nan 0.000 0.446 23 F N 0.710 120.688 119.950 0.047 0.000 2.084 23 F HA 0.064 4.591 4.527 -0.000 0.000 0.296 23 F C 2.090 177.961 175.800 0.119 0.000 1.111 23 F CA 0.162 58.185 58.000 0.038 0.000 1.224 23 F CB -1.254 37.745 39.000 -0.000 0.000 0.991 23 F HN 0.077 nan 8.300 nan 0.000 0.471 24 L N 0.356 121.757 121.223 0.296 0.000 2.012 24 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 24 L C 2.728 179.708 176.870 0.183 0.000 1.073 24 L CA 2.172 57.127 54.840 0.192 0.000 0.748 24 L CB -1.716 40.420 42.059 0.128 0.000 0.891 24 L HN 0.252 nan 8.230 nan 0.000 0.431 25 S N -1.689 114.134 115.700 0.205 0.000 2.419 25 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 25 S C 1.941 176.611 174.600 0.118 0.000 1.019 25 S CA 1.225 59.510 58.200 0.143 0.000 0.982 25 S CB -0.794 62.490 63.200 0.139 0.000 0.789 25 S HN 0.294 nan 8.310 nan 0.000 0.490 26 F N 1.298 121.273 119.950 0.042 0.000 2.188 26 F HA 0.388 4.915 4.527 0.000 0.000 0.289 26 F C 2.210 178.018 175.800 0.012 0.000 1.082 26 F CA 0.411 58.419 58.000 0.014 0.000 1.282 26 F CB -0.417 38.567 39.000 -0.025 0.000 1.060 26 F HN 0.107 nan 8.300 nan 0.000 0.493 27 L N -0.542 120.810 121.223 0.216 0.000 2.093 27 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 27 L C 2.234 179.172 176.870 0.114 0.000 1.085 27 L CA 0.868 55.783 54.840 0.126 0.000 0.755 27 L CB -0.739 41.372 42.059 0.086 0.000 0.904 27 L HN 0.181 nan 8.230 nan 0.000 0.435 28 L N -0.133 121.156 121.223 0.111 0.000 1.948 28 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 28 L C 0.099 177.052 176.870 0.138 0.000 1.074 28 L CA 1.566 56.468 54.840 0.104 0.000 0.753 28 L CB -1.974 40.126 42.059 0.069 0.000 0.888 28 L HN 0.154 nan 8.230 nan 0.000 0.432 29 P HA -0.249 nan 4.420 nan 0.000 0.215 29 P C 1.439 178.871 177.300 0.221 0.000 1.163 29 P CA 2.130 65.305 63.100 0.125 0.000 0.894 29 P CB -0.067 31.657 31.700 0.040 0.000 0.791 30 A N -0.432 122.482 122.820 0.156 0.000 1.877 30 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 30 A C 2.539 180.235 177.584 0.187 0.000 1.186 30 A CA 2.198 54.330 52.037 0.157 0.000 0.620 30 A CB -1.932 17.135 19.000 0.110 0.000 0.822 30 A HN 0.284 nan 8.150 nan 0.000 0.443 31 G N -1.582 107.321 108.800 0.171 0.000 2.440 31 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 31 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 31 G C 1.392 176.424 174.900 0.220 0.000 1.154 31 G CA 1.188 46.381 45.100 0.155 0.000 0.767 31 G HN 0.691 nan 8.290 nan 0.000 0.552 32 W N 0.965 122.322 121.300 0.095 0.000 2.332 32 W HA -0.138 4.522 4.660 -0.000 0.000 0.321 32 W C 2.621 179.329 176.519 0.314 0.000 1.219 32 W CA 2.178 59.629 57.345 0.177 0.000 1.277 32 W CB -0.616 28.963 29.460 0.199 0.000 1.161 32 W HN 0.038 nan 8.180 nan 0.000 0.476 33 V N 1.284 121.512 119.914 0.524 0.000 2.282 33 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 33 V C 2.390 178.596 176.094 0.187 0.000 1.057 33 V CA 2.132 64.645 62.300 0.355 0.000 1.032 33 V CB -1.124 30.924 31.823 0.375 0.000 0.645 33 V HN 0.287 nan 8.190 nan 0.000 0.447 34 L N -1.461 119.844 121.223 0.136 0.000 2.141 34 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 34 L C 2.459 179.297 176.870 -0.053 0.000 1.094 34 L CA 1.889 56.763 54.840 0.056 0.000 0.763 34 L CB -0.614 41.484 42.059 0.065 0.000 0.908 34 L HN 0.460 nan 8.230 nan 0.000 0.437 35 Y N 0.223 120.364 120.300 -0.264 0.000 2.274 35 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 35 Y C 2.338 177.846 175.900 -0.654 0.000 1.145 35 Y CA 1.517 59.339 58.100 -0.464 0.000 1.203 35 Y CB -0.094 38.014 38.460 -0.588 0.000 0.984 35 Y HN 0.245 nan 8.280 nan 0.000 0.533 36 H N -0.385 118.396 119.070 -0.481 0.000 2.517 36 H HA 0.108 4.664 4.556 -0.000 0.000 0.282 36 H C 2.211 176.947 175.328 -0.988 0.000 1.023 36 H CA 0.199 55.760 56.048 -0.811 0.000 1.169 36 H CB 0.060 29.215 29.762 -1.010 0.000 1.454 36 H HN 0.402 nan 8.280 nan 0.000 0.556 37 L N 0.633 121.591 121.223 -0.440 0.000 2.010 37 L HA -0.298 4.042 4.340 -0.000 0.000 0.219 37 L C 2.269 178.976 176.870 -0.272 0.000 1.077 37 L CA 2.086 56.794 54.840 -0.221 0.000 0.773 37 L CB -0.266 41.746 42.059 -0.079 0.000 0.892 37 L HN 0.245 nan 8.230 nan 0.000 0.436 38 D N -0.229 120.003 120.400 -0.279 0.000 2.133 38 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 38 D C 1.776 177.945 176.300 -0.218 0.000 0.997 38 D CA 1.786 55.662 54.000 -0.207 0.000 0.840 38 D CB -0.075 40.602 40.800 -0.206 0.000 0.947 38 D HN 0.402 nan 8.370 nan 0.000 0.452 39 N N -1.586 116.896 118.700 -0.363 0.000 2.166 39 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 39 N C 1.249 176.676 175.510 -0.137 0.000 1.019 39 N CA 0.809 53.683 53.050 -0.293 0.000 0.856 39 N CB -0.116 38.132 38.487 -0.398 0.000 0.993 39 N HN 0.283 nan 8.380 nan 0.000 0.426 40 Y N 1.259 121.525 120.300 -0.057 0.000 2.184 40 Y HA 0.012 4.562 4.550 -0.000 0.000 0.290 40 Y C 1.934 177.814 175.900 -0.032 0.000 1.129 40 Y CA 0.551 58.627 58.100 -0.041 0.000 1.144 40 Y CB -0.447 37.991 38.460 -0.037 0.000 0.995 40 Y HN -0.092 nan 8.280 nan 0.000 0.513 41 K N 0.096 120.555 120.400 0.099 0.000 2.515 41 K HA -0.128 4.192 4.320 -0.000 0.000 0.196 41 K C 1.481 178.090 176.600 0.016 0.000 1.038 41 K CA 1.064 57.377 56.287 0.043 0.000 0.967 41 K CB -0.010 32.495 32.500 0.008 0.000 0.780 41 K HN 0.100 nan 8.250 nan 0.000 0.483 42 K N -0.100 120.304 120.400 0.007 0.000 2.447 42 K HA 0.129 4.449 4.320 -0.000 0.000 0.205 42 K C -0.713 175.893 176.600 0.010 0.000 1.059 42 K CA -0.099 56.185 56.287 -0.005 0.000 1.065 42 K CB 0.742 33.224 32.500 -0.031 0.000 0.885 42 K HN 0.053 nan 8.250 nan 0.000 0.545 43 S N 0.000 115.723 115.700 0.038 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.229 58.200 0.048 0.000 1.107 43 S CB 0.000 63.217 63.200 0.028 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517