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 1y4m_1_A DATA FIRST_RESID 46 DATA SEQUENCE NIDTMAKALT TMQEQIDSLA AVVLQNRRGL DMLTAAQGGI cLALDEKcCF DATA SEQUENCE WVN 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.512 175.510 0.003 0.000 1.280 46 N CA 0.000 53.051 53.050 0.002 0.000 0.885 46 N CB 0.000 38.488 38.487 0.002 0.000 1.341 47 I N -0.850 119.722 120.570 0.003 0.000 3.100 47 I HA 0.424 4.594 4.170 -0.000 0.000 0.312 47 I C -0.332 175.787 176.117 0.003 0.000 1.063 47 I CA -1.025 60.277 61.300 0.003 0.000 1.031 47 I CB 0.752 38.754 38.000 0.003 0.000 1.243 47 I HN 0.026 nan 8.210 nan 0.000 0.483 48 D N 1.142 121.544 120.400 0.004 0.000 3.025 48 D HA -0.252 4.388 4.640 -0.000 0.000 0.201 48 D C 0.772 177.075 176.300 0.005 0.000 1.267 48 D CA 0.999 55.001 54.000 0.004 0.000 0.736 48 D CB -0.963 39.840 40.800 0.004 0.000 0.883 48 D HN 0.982 nan 8.370 nan 0.000 0.388 49 T N -2.860 111.696 114.554 0.005 0.000 3.031 49 T HA -0.031 4.319 4.350 -0.000 0.000 0.254 49 T C 2.094 176.798 174.700 0.006 0.000 1.060 49 T CA 0.015 62.118 62.100 0.005 0.000 1.135 49 T CB 0.132 69.003 68.868 0.005 0.000 0.896 49 T HN 0.196 nan 8.240 nan 0.000 0.472 50 M N 1.951 121.555 119.600 0.006 0.000 2.115 50 M HA -0.069 4.411 4.480 -0.000 0.000 0.258 50 M C 2.897 179.202 176.300 0.008 0.000 1.071 50 M CA 2.323 57.627 55.300 0.007 0.000 1.100 50 M CB -1.354 31.250 32.600 0.006 0.000 1.292 50 M HN 0.513 nan 8.290 nan 0.000 0.415 51 A N -0.088 122.737 122.820 0.007 0.000 1.917 51 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 51 A C 2.196 179.785 177.584 0.009 0.000 1.182 51 A CA 2.406 54.447 52.037 0.008 0.000 0.633 51 A CB -0.792 18.212 19.000 0.007 0.000 0.819 51 A HN 0.586 nan 8.150 nan 0.000 0.448 52 K N -0.521 119.884 120.400 0.008 0.000 2.062 52 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 52 K C 2.125 178.731 176.600 0.010 0.000 1.051 52 K CA 1.115 57.407 56.287 0.009 0.000 0.941 52 K CB -0.350 32.155 32.500 0.007 0.000 0.719 52 K HN 0.336 nan 8.250 nan 0.000 0.440 53 A N 1.479 124.305 122.820 0.010 0.000 1.940 53 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 53 A C 2.087 179.679 177.584 0.014 0.000 1.176 53 A CA 1.340 53.383 52.037 0.011 0.000 0.631 53 A CB -0.631 18.375 19.000 0.010 0.000 0.814 53 A HN 0.334 nan 8.150 nan 0.000 0.446 54 L N -0.915 120.317 121.223 0.015 0.000 2.017 54 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 54 L C 2.811 179.694 176.870 0.021 0.000 1.073 54 L CA 1.858 56.708 54.840 0.018 0.000 0.745 54 L CB -0.998 41.070 42.059 0.016 0.000 0.894 54 L HN 0.342 nan 8.230 nan 0.000 0.432 55 T N -1.345 113.220 114.554 0.019 0.000 2.777 55 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 55 T C 1.912 176.625 174.700 0.022 0.000 1.040 55 T CA 1.837 63.949 62.100 0.021 0.000 1.141 55 T CB -0.269 68.609 68.868 0.017 0.000 0.868 55 T HN 0.335 nan 8.240 nan 0.000 0.444 56 T N 2.184 116.749 114.554 0.018 0.000 2.684 56 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 56 T C 1.961 176.673 174.700 0.020 0.000 1.036 56 T CA 1.352 63.462 62.100 0.017 0.000 1.148 56 T CB -0.363 68.513 68.868 0.012 0.000 0.863 56 T HN 0.309 nan 8.240 nan 0.000 0.436 57 M N 0.797 120.410 119.600 0.023 0.000 2.117 57 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 57 M C 2.451 178.776 176.300 0.040 0.000 1.065 57 M CA 1.700 57.016 55.300 0.028 0.000 1.114 57 M CB -0.140 32.477 32.600 0.028 0.000 1.361 57 M HN 0.100 nan 8.290 nan 0.000 0.408 58 Q N 0.863 120.690 119.800 0.045 0.000 2.096 58 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 58 Q C 1.511 177.550 176.000 0.066 0.000 0.982 58 Q CA 2.342 58.183 55.803 0.064 0.000 0.850 58 Q CB -0.253 28.518 28.738 0.055 0.000 0.901 58 Q HN 0.660 nan 8.270 nan 0.000 0.422 59 E N -0.395 119.832 120.200 0.045 0.000 2.152 59 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 59 E C 2.130 178.746 176.600 0.026 0.000 0.983 59 E CA 0.904 57.327 56.400 0.037 0.000 0.818 59 E CB -0.053 29.663 29.700 0.026 0.000 0.758 59 E HN 0.532 nan 8.360 nan 0.000 0.467 60 Q N 0.552 120.365 119.800 0.021 0.000 2.084 60 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 60 Q C 2.299 178.298 176.000 -0.003 0.000 0.978 60 Q CA 1.081 56.887 55.803 0.006 0.000 0.844 60 Q CB -0.075 28.668 28.738 0.007 0.000 0.898 60 Q HN 0.328 nan 8.270 nan 0.000 0.426 61 I N 1.083 121.668 120.570 0.025 0.000 2.226 61 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 61 I C 1.655 177.762 176.117 -0.016 0.000 1.100 61 I CA 1.011 62.326 61.300 0.026 0.000 1.374 61 I CB -0.313 37.765 38.000 0.129 0.000 1.057 61 I HN 0.178 nan 8.210 nan 0.000 0.413 62 D N 0.211 120.643 120.400 0.054 0.000 2.117 62 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 62 D C 2.272 178.546 176.300 -0.044 0.000 0.987 62 D CA 1.685 55.717 54.000 0.055 0.000 0.829 62 D CB -0.248 40.610 40.800 0.097 0.000 0.961 62 D HN 0.222 nan 8.370 nan 0.000 0.460 63 S N 0.218 115.897 115.700 -0.035 0.000 2.356 63 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 63 S C 1.952 176.494 174.600 -0.097 0.000 1.032 63 S CA 0.631 58.800 58.200 -0.051 0.000 1.005 63 S CB -0.279 62.903 63.200 -0.031 0.000 0.867 63 S HN 0.098 nan 8.310 nan 0.000 0.449 64 L N 1.889 123.042 121.223 -0.116 0.000 2.017 64 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 64 L C 2.654 179.370 176.870 -0.257 0.000 1.073 64 L CA 2.036 56.785 54.840 -0.152 0.000 0.745 64 L CB -1.322 40.658 42.059 -0.131 0.000 0.894 64 L HN 0.368 nan 8.230 nan 0.000 0.432 65 A N -0.620 121.951 122.820 -0.415 0.000 1.948 65 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 65 A C 2.449 179.759 177.584 -0.457 0.000 1.177 65 A CA 1.969 53.566 52.037 -0.734 0.000 0.636 65 A CB -1.142 17.007 19.000 -1.419 0.000 0.815 65 A HN 0.564 nan 8.150 nan 0.000 0.449 66 A N -0.579 122.080 122.820 -0.267 0.000 1.902 66 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 66 A C 2.239 179.747 177.584 -0.127 0.000 1.181 66 A CA 1.907 53.854 52.037 -0.149 0.000 0.623 66 A CB -0.947 18.004 19.000 -0.081 0.000 0.818 66 A HN 0.445 nan 8.150 nan 0.000 0.443 67 V N -0.391 119.447 119.914 -0.127 0.000 2.307 67 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 67 V C 2.559 178.588 176.094 -0.108 0.000 1.045 67 V CA 1.885 64.127 62.300 -0.097 0.000 1.024 67 V CB -0.905 30.866 31.823 -0.086 0.000 0.651 67 V HN 0.362 nan 8.190 nan 0.000 0.449 68 V N -0.085 119.736 119.914 -0.154 0.000 2.287 68 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 68 V C 2.340 178.362 176.094 -0.121 0.000 1.053 68 V CA 2.057 64.268 62.300 -0.148 0.000 1.027 68 V CB -0.589 31.110 31.823 -0.207 0.000 0.646 68 V HN 0.436 nan 8.190 nan 0.000 0.447 69 L N -0.513 120.624 121.223 -0.143 0.000 2.083 69 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 69 L C 2.644 179.490 176.870 -0.041 0.000 1.083 69 L CA 1.869 56.665 54.840 -0.073 0.000 0.752 69 L CB -0.532 41.489 42.059 -0.063 0.000 0.899 69 L HN 0.397 nan 8.230 nan 0.000 0.433 70 Q N 0.036 119.806 119.800 -0.050 0.000 2.119 70 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 70 Q C 1.939 177.921 176.000 -0.031 0.000 0.972 70 Q CA 1.374 57.158 55.803 -0.031 0.000 0.847 70 Q CB 0.157 28.875 28.738 -0.034 0.000 0.903 70 Q HN 0.452 nan 8.270 nan 0.000 0.433 71 N N 0.340 119.014 118.700 -0.043 0.000 2.188 71 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 71 N C 1.660 177.150 175.510 -0.034 0.000 1.018 71 N CA 1.147 54.174 53.050 -0.039 0.000 0.858 71 N CB -0.278 38.180 38.487 -0.048 0.000 0.989 71 N HN 0.150 nan 8.380 nan 0.000 0.426 72 R N 1.749 122.227 120.500 -0.037 0.000 2.075 72 R HA 0.102 4.442 4.340 -0.000 0.000 0.232 72 R C 1.941 178.232 176.300 -0.015 0.000 1.126 72 R CA 1.289 57.370 56.100 -0.032 0.000 0.963 72 R CB -0.279 30.002 30.300 -0.032 0.000 0.858 72 R HN 0.166 nan 8.270 nan 0.000 0.435 73 R N -0.734 119.762 120.500 -0.005 0.000 2.096 73 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 73 R C 2.280 178.579 176.300 -0.002 0.000 1.127 73 R CA 1.373 57.476 56.100 0.005 0.000 0.968 73 R CB -0.676 29.629 30.300 0.009 0.000 0.861 73 R HN 0.466 nan 8.270 nan 0.000 0.440 74 G N 1.261 110.055 108.800 -0.009 0.000 2.421 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 74 G C 1.459 176.352 174.900 -0.011 0.000 1.171 74 G CA 0.439 45.533 45.100 -0.010 0.000 0.775 74 G HN 0.133 nan 8.290 nan 0.000 0.543 75 L N 0.321 121.534 121.223 -0.016 0.000 2.093 75 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 75 L C 2.473 179.336 176.870 -0.012 0.000 1.085 75 L CA 1.006 55.835 54.840 -0.017 0.000 0.755 75 L CB -0.275 41.769 42.059 -0.025 0.000 0.904 75 L HN 0.103 nan 8.230 nan 0.000 0.435 76 D N -0.426 119.969 120.400 -0.009 0.000 2.144 76 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 76 D C 2.135 178.437 176.300 0.002 0.000 0.978 76 D CA 1.018 55.017 54.000 -0.001 0.000 0.833 76 D CB -0.046 40.760 40.800 0.009 0.000 0.961 76 D HN 0.200 nan 8.370 nan 0.000 0.470 77 M N 0.430 120.031 119.600 0.002 0.000 2.132 77 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 77 M C 1.944 178.244 176.300 -0.000 0.000 1.065 77 M CA 1.064 56.366 55.300 0.002 0.000 1.122 77 M CB -0.420 32.181 32.600 0.002 0.000 1.365 77 M HN -0.009 nan 8.290 nan 0.000 0.411 78 L N 0.128 121.349 121.223 -0.003 0.000 2.275 78 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 78 L C 1.507 178.375 176.870 -0.004 0.000 1.119 78 L CA 1.553 56.391 54.840 -0.004 0.000 0.790 78 L CB -0.575 41.480 42.059 -0.007 0.000 0.919 78 L HN 0.452 nan 8.230 nan 0.000 0.443 79 T N -4.880 109.672 114.554 -0.003 0.000 3.266 79 T HA 0.397 4.747 4.350 -0.000 0.000 0.278 79 T C 1.436 176.137 174.700 0.001 0.000 1.010 79 T CA 0.246 62.344 62.100 -0.003 0.000 0.909 79 T CB 0.668 69.532 68.868 -0.006 0.000 1.122 79 T HN 0.128 nan 8.240 nan 0.000 0.536 80 A N 1.770 124.592 122.820 0.003 0.000 1.917 80 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 80 A C 2.671 180.259 177.584 0.006 0.000 1.182 80 A CA 1.829 53.870 52.037 0.006 0.000 0.633 80 A CB -1.293 17.711 19.000 0.006 0.000 0.819 80 A HN 0.858 nan 8.150 nan 0.000 0.448 81 A N -1.098 121.724 122.820 0.004 0.000 2.019 81 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 81 A C 1.964 179.551 177.584 0.004 0.000 1.164 81 A CA 1.510 53.549 52.037 0.004 0.000 0.644 81 A CB -0.389 18.613 19.000 0.003 0.000 0.805 81 A HN 0.683 nan 8.150 nan 0.000 0.449 82 Q N -1.675 118.127 119.800 0.004 0.000 2.360 82 Q HA 0.284 4.624 4.340 -0.000 0.000 0.202 82 Q C 0.848 176.852 176.000 0.006 0.000 0.915 82 Q CA 0.288 56.093 55.803 0.004 0.000 0.943 82 Q CB 0.301 29.039 28.738 0.001 0.000 1.064 82 Q HN 0.849 nan 8.270 nan 0.000 0.511 83 G N 0.300 109.105 108.800 0.009 0.000 2.132 83 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.228 83 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.228 83 G C 0.352 175.260 174.900 0.014 0.000 1.000 83 G CA 0.005 45.113 45.100 0.013 0.000 0.693 83 G HN 0.744 nan 8.290 nan 0.000 0.515 84 G N -1.826 106.979 108.800 0.008 0.000 2.619 84 G HA2 0.186 4.145 3.960 -0.000 0.000 0.686 84 G HA3 0.186 4.145 3.960 -0.000 0.000 0.686 84 G C 0.567 175.463 174.900 -0.007 0.000 1.256 84 G CA -0.048 45.055 45.100 0.005 0.000 0.826 84 G HN 1.341 nan 8.290 nan 0.000 0.619 85 I N 0.425 120.984 120.570 -0.017 0.000 2.286 85 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 85 I C 2.854 178.951 176.117 -0.033 0.000 1.115 85 I CA 2.485 63.769 61.300 -0.026 0.000 1.392 85 I CB -0.501 37.478 38.000 -0.035 0.000 1.065 85 I HN 0.686 nan 8.210 nan 0.000 0.418 86 c N -0.074 118.499 118.600 -0.045 0.000 2.436 86 c HA -0.140 4.430 4.570 -0.000 0.000 0.277 86 c C 2.712 176.788 174.090 -0.024 0.000 1.241 86 c CA 0.835 57.133 56.329 -0.052 0.000 1.721 86 c CB -1.230 41.234 42.510 -0.076 0.000 2.043 86 c HN 0.470 nan 8.230 nan 0.000 0.472 87 L N 0.950 122.167 121.223 -0.010 0.000 2.141 87 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 87 L C 2.835 179.703 176.870 -0.003 0.000 1.094 87 L CA 1.362 56.202 54.840 0.000 0.000 0.763 87 L CB -0.715 41.350 42.059 0.009 0.000 0.908 87 L HN 0.334 nan 8.230 nan 0.000 0.437 88 A N -0.046 122.770 122.820 -0.007 0.000 1.969 88 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 88 A C 2.107 179.685 177.584 -0.010 0.000 1.169 88 A CA 1.235 53.267 52.037 -0.007 0.000 0.635 88 A CB -0.468 18.527 19.000 -0.009 0.000 0.810 88 A HN 0.402 nan 8.150 nan 0.000 0.445 89 L N -0.436 120.778 121.223 -0.015 0.000 2.591 89 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 89 L C 0.260 177.123 176.870 -0.012 0.000 1.133 89 L CA 0.648 55.479 54.840 -0.016 0.000 0.880 89 L CB -0.510 41.535 42.059 -0.024 0.000 1.033 89 L HN 0.722 nan 8.230 nan 0.000 0.450 90 D N -1.159 119.236 120.400 -0.009 0.000 2.689 90 D HA -0.242 4.398 4.640 -0.000 0.000 0.237 90 D C -0.191 176.106 176.300 -0.006 0.000 1.148 90 D CA 0.711 54.709 54.000 -0.004 0.000 0.656 90 D CB -1.519 39.280 40.800 -0.002 0.000 1.050 90 D HN 0.477 nan 8.370 nan 0.000 0.426 91 E N -0.711 119.482 120.200 -0.011 0.000 2.359 91 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 91 E C -0.341 176.251 176.600 -0.014 0.000 0.920 91 E CA -1.449 54.943 56.400 -0.014 0.000 0.788 91 E CB 1.469 31.153 29.700 -0.026 0.000 1.279 91 E HN 0.210 nan 8.360 nan 0.000 0.438 92 K N 0.974 121.370 120.400 -0.008 0.000 2.350 92 K HA 0.120 4.440 4.320 -0.000 0.000 0.279 92 K C -0.668 175.907 176.600 -0.041 0.000 1.027 92 K CA -0.321 55.970 56.287 0.006 0.000 0.969 92 K CB 0.600 33.115 32.500 0.025 0.000 0.954 92 K HN 0.455 nan 8.250 nan 0.000 0.474 93 c N 5.105 123.668 118.600 -0.061 0.000 2.632 93 c HA 0.176 4.746 4.570 -0.000 0.000 0.415 93 c C 0.207 174.003 174.090 -0.490 0.000 1.332 93 c CA -0.637 55.504 56.329 -0.314 0.000 1.874 93 c CB -1.007 41.261 42.510 -0.404 0.000 2.596 93 c HN 0.757 nan 8.230 nan 0.000 0.590 94 C N 5.566 124.556 119.300 -0.516 0.000 2.350 94 C HA 0.696 5.156 4.460 -0.000 0.000 0.348 94 C C -0.200 174.458 174.990 -0.553 0.000 1.260 94 C CA -0.387 58.434 59.018 -0.329 0.000 1.966 94 C CB -0.694 26.963 27.740 -0.139 0.000 2.380 94 C HN 0.783 nan 8.230 nan 0.000 0.535 95 F N 0.435 120.436 119.950 0.085 0.000 2.631 95 F HA 0.491 5.018 4.527 -0.000 0.000 0.328 95 F C 0.167 176.097 175.800 0.217 0.000 1.067 95 F CA -0.876 57.200 58.000 0.126 0.000 0.969 95 F CB 0.707 39.759 39.000 0.087 0.000 1.332 95 F HN 0.688 nan 8.300 nan 0.000 0.490 96 W N 3.008 124.438 121.300 0.217 0.000 2.183 96 W HA 0.551 5.211 4.660 0.000 0.000 0.348 96 W C -0.300 176.278 176.519 0.099 0.000 1.257 96 W CA -1.009 56.404 57.345 0.114 0.000 1.324 96 W CB 1.043 30.555 29.460 0.086 0.000 1.144 96 W HN 0.510 nan 8.180 nan 0.000 0.622 97 V N 2.150 121.595 119.914 -0.781 0.000 3.611 97 V HA 0.170 4.290 4.120 -0.000 0.000 0.296 97 V C 0.235 175.908 176.094 -0.702 0.000 1.091 97 V CA -0.389 61.444 62.300 -0.778 0.000 1.103 97 V CB 0.504 31.764 31.823 -0.939 0.000 1.157 97 V HN 0.703 nan 8.190 nan 0.000 0.471 98 N N 0.000 118.445 118.700 -0.425 0.000 0.000 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 98 N CA 0.000 52.888 53.050 -0.270 0.000 0.000 98 N CB 0.000 38.387 38.487 -0.166 0.000 0.000 98 N HN 0.000 nan 8.380 nan 0.000 0.000