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 1yk5_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKWRCKICGY IYDEDEGDPD NGISPGTKFE DLPDDWVCPL CGAPKSEFER DATA SEQUENCE IE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.024 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 K N -0.008 120.267 120.400 -0.209 0.000 2.270 3 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 3 K C -1.860 174.532 176.600 -0.347 0.000 0.936 3 K CA -0.127 56.083 56.287 -0.129 0.000 0.809 3 K CB 1.895 34.327 32.500 -0.113 0.000 1.131 3 K HN 0.579 nan 8.250 nan 0.000 0.427 4 W N 2.017 123.316 121.300 -0.003 0.000 2.656 4 W HA 0.437 5.097 4.660 -0.000 0.000 0.327 4 W C -0.210 176.431 176.519 0.203 0.000 1.041 4 W CA -0.671 56.654 57.345 -0.034 0.000 1.229 4 W CB 1.515 30.705 29.460 -0.450 0.000 1.397 4 W HN 0.303 nan 8.180 nan 0.000 0.479 5 R N 2.823 123.507 120.500 0.306 0.000 2.494 5 R HA 0.567 4.907 4.340 -0.000 0.000 0.305 5 R C -0.675 175.554 176.300 -0.118 0.000 0.959 5 R CA -0.647 55.531 56.100 0.130 0.000 0.864 5 R CB 1.332 31.640 30.300 0.015 0.000 1.159 5 R HN 0.720 nan 8.270 nan 0.000 0.446 6 C N 5.344 124.349 119.300 -0.492 0.000 2.627 6 C HA 0.143 4.603 4.460 -0.000 0.000 0.404 6 C C 1.340 176.152 174.990 -0.297 0.000 1.340 6 C CA -0.122 58.388 59.018 -0.847 0.000 1.758 6 C CB -0.321 26.982 27.740 -0.728 0.000 2.501 6 C HN 0.951 nan 8.230 nan 0.000 0.588 7 K N 3.949 124.231 120.400 -0.196 0.000 2.211 7 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 7 K C 1.673 178.236 176.600 -0.062 0.000 1.050 7 K CA 1.191 57.430 56.287 -0.080 0.000 0.945 7 K CB 0.057 32.540 32.500 -0.028 0.000 0.732 7 K HN 0.702 nan 8.250 nan 0.000 0.451 8 I N 0.540 121.063 120.570 -0.079 0.000 2.233 8 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 8 I C 2.405 178.502 176.117 -0.033 0.000 1.093 8 I CA 1.273 62.546 61.300 -0.044 0.000 1.380 8 I CB -0.938 37.040 38.000 -0.037 0.000 1.067 8 I HN 0.314 nan 8.210 nan 0.000 0.413 9 C N -1.363 117.914 119.300 -0.037 0.000 3.642 9 C HA 0.669 5.129 4.460 -0.000 0.000 0.305 9 C C 1.659 176.665 174.990 0.026 0.000 1.492 9 C CA 0.112 59.131 59.018 0.001 0.000 1.809 9 C CB 0.152 27.901 27.740 0.015 0.000 2.639 9 C HN 0.667 nan 8.230 nan 0.000 0.672 10 G N 0.554 109.355 108.800 0.002 0.000 2.179 10 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 10 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 10 G C -0.110 174.828 174.900 0.063 0.000 0.977 10 G CA 0.435 45.543 45.100 0.014 0.000 0.641 10 G HN 1.147 nan 8.290 nan 0.000 0.533 11 Y N 0.980 121.283 120.300 0.005 0.000 2.610 11 Y HA 0.480 5.030 4.550 -0.000 0.000 0.332 11 Y C 0.590 176.605 175.900 0.193 0.000 1.201 11 Y CA 0.016 58.182 58.100 0.109 0.000 1.465 11 Y CB 0.284 38.836 38.460 0.153 0.000 1.283 11 Y HN 0.214 nan 8.280 nan 0.000 0.563 12 I N 7.893 128.134 120.570 -0.549 0.000 2.378 12 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 12 I C -1.263 174.630 176.117 -0.374 0.000 0.992 12 I CA -0.932 60.222 61.300 -0.244 0.000 1.154 12 I CB 1.114 39.028 38.000 -0.143 0.000 1.315 12 I HN 0.606 nan 8.210 nan 0.000 0.448 13 Y N 6.263 126.614 120.300 0.085 0.000 2.326 13 Y HA 0.358 4.908 4.550 -0.000 0.000 0.337 13 Y C -0.563 175.449 175.900 0.187 0.000 1.023 13 Y CA -0.479 57.761 58.100 0.233 0.000 1.143 13 Y CB 0.904 39.638 38.460 0.457 0.000 1.183 13 Y HN 0.453 nan 8.280 nan 0.000 0.485 14 D N 5.169 125.233 120.400 -0.560 0.000 2.381 14 D HA 0.157 4.797 4.640 -0.000 0.000 0.235 14 D C 0.333 176.289 176.300 -0.572 0.000 1.068 14 D CA -0.203 53.576 54.000 -0.368 0.000 0.832 14 D CB 1.305 41.974 40.800 -0.219 0.000 1.101 14 D HN 0.850 nan 8.370 nan 0.000 0.515 15 E N 1.754 121.797 120.200 -0.261 0.000 2.209 15 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 15 E C 0.578 177.125 176.600 -0.088 0.000 0.993 15 E CA 0.943 57.287 56.400 -0.094 0.000 0.819 15 E CB 0.359 30.159 29.700 0.165 0.000 0.745 15 E HN 0.470 nan 8.360 nan 0.000 0.477 16 D N 0.294 120.642 120.400 -0.087 0.000 2.224 16 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 16 D C 1.577 177.838 176.300 -0.064 0.000 0.965 16 D CA 0.786 54.754 54.000 -0.053 0.000 0.852 16 D CB 0.102 40.876 40.800 -0.043 0.000 0.947 16 D HN 0.129 nan 8.370 nan 0.000 0.494 17 E N -0.035 120.095 120.200 -0.116 0.000 2.364 17 E HA 0.174 4.524 4.350 -0.000 0.000 0.196 17 E C 1.510 178.073 176.600 -0.062 0.000 0.990 17 E CA 0.537 56.887 56.400 -0.083 0.000 0.886 17 E CB 0.270 29.918 29.700 -0.088 0.000 0.866 17 E HN 0.175 nan 8.360 nan 0.000 0.493 18 G N 2.070 110.793 108.800 -0.128 0.000 2.578 18 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.275 18 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.275 18 G C -0.300 174.697 174.900 0.162 0.000 1.271 18 G CA 0.378 45.497 45.100 0.033 0.000 0.941 18 G HN 0.286 nan 8.290 nan 0.000 0.564 19 D N -0.062 120.492 120.400 0.257 0.000 2.978 19 D HA 0.468 5.108 4.640 -0.000 0.000 0.268 19 D C -1.345 175.082 176.300 0.212 0.000 1.252 19 D CA -0.859 53.334 54.000 0.322 0.000 0.771 19 D CB 0.737 41.855 40.800 0.530 0.000 1.361 19 D HN 0.059 nan 8.370 nan 0.000 0.558 20 P HA -0.080 nan 4.420 nan 0.000 0.215 20 P C 1.000 178.360 177.300 0.100 0.000 1.153 20 P CA 0.817 63.979 63.100 0.103 0.000 0.853 20 P CB 0.435 32.181 31.700 0.077 0.000 0.788 21 D N -0.564 119.903 120.400 0.110 0.000 2.170 21 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 21 D C 0.966 177.320 176.300 0.090 0.000 1.004 21 D CA 1.208 55.264 54.000 0.093 0.000 0.860 21 D CB -0.851 40.008 40.800 0.099 0.000 0.931 21 D HN 0.196 nan 8.370 nan 0.000 0.448 22 N N -0.422 118.354 118.700 0.127 0.000 2.295 22 N HA 0.202 4.942 4.740 -0.000 0.000 0.221 22 N C 0.924 176.500 175.510 0.111 0.000 1.129 22 N CA 0.619 53.740 53.050 0.119 0.000 0.836 22 N CB 0.861 39.447 38.487 0.165 0.000 1.040 22 N HN 0.210 nan 8.380 nan 0.000 0.494 23 G N 0.610 109.465 108.800 0.091 0.000 2.160 23 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 23 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 23 G C -0.154 174.785 174.900 0.065 0.000 1.008 23 G CA -0.249 44.891 45.100 0.067 0.000 0.724 23 G HN 0.252 nan 8.290 nan 0.000 0.514 24 I N 1.611 122.237 120.570 0.093 0.000 2.297 24 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 24 I C 1.087 177.251 176.117 0.079 0.000 1.033 24 I CA -0.813 60.532 61.300 0.075 0.000 1.253 24 I CB 0.798 38.856 38.000 0.097 0.000 1.396 24 I HN 0.191 nan 8.210 nan 0.000 0.476 25 S N 8.811 124.539 115.700 0.048 0.000 2.558 25 S HA 0.178 4.648 4.470 -0.000 0.000 0.288 25 S C -2.199 172.430 174.600 0.049 0.000 1.318 25 S CA -0.619 57.606 58.200 0.041 0.000 1.056 25 S CB 0.234 63.448 63.200 0.024 0.000 0.853 25 S HN 0.330 nan 8.310 nan 0.000 0.505 26 P HA 0.163 nan 4.420 nan 0.000 0.264 26 P C 0.982 178.295 177.300 0.022 0.000 1.179 26 P CA 1.322 64.435 63.100 0.021 0.000 0.763 26 P CB 0.086 31.792 31.700 0.011 0.000 0.806 27 G N 1.208 110.021 108.800 0.020 0.000 2.241 27 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.244 27 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.244 27 G C 0.284 175.216 174.900 0.052 0.000 0.998 27 G CA 0.105 45.223 45.100 0.030 0.000 0.621 27 G HN 0.621 nan 8.290 nan 0.000 0.519 28 T N 3.772 118.368 114.554 0.071 0.000 2.817 28 T HA 0.402 4.751 4.350 -0.000 0.000 0.295 28 T C 0.657 175.421 174.700 0.108 0.000 0.958 28 T CA 0.175 62.308 62.100 0.056 0.000 1.157 28 T CB 0.913 69.798 68.868 0.028 0.000 0.898 28 T HN 0.286 nan 8.240 nan 0.000 0.536 29 K N 2.419 122.847 120.400 0.047 0.000 2.295 29 K HA 0.106 4.426 4.320 -0.000 0.000 0.270 29 K C 0.928 177.486 176.600 -0.071 0.000 1.011 29 K CA -0.310 56.023 56.287 0.076 0.000 0.953 29 K CB 0.515 33.047 32.500 0.053 0.000 0.956 29 K HN 0.517 nan 8.250 nan 0.000 0.477 30 F N 3.017 122.795 119.950 -0.287 0.000 2.171 30 F HA -0.186 4.340 4.527 -0.000 0.000 0.300 30 F C 2.256 177.655 175.800 -0.668 0.000 1.090 30 F CA 1.729 59.270 58.000 -0.765 0.000 1.293 30 F CB 0.128 38.233 39.000 -1.493 0.000 1.013 30 F HN 0.654 nan 8.300 nan 0.000 0.486 31 E N -0.734 119.241 120.200 -0.374 0.000 2.347 31 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 31 E C 0.587 176.999 176.600 -0.313 0.000 1.008 31 E CA 1.254 57.454 56.400 -0.334 0.000 0.852 31 E CB -0.624 28.991 29.700 -0.142 0.000 0.783 31 E HN 0.415 nan 8.360 nan 0.000 0.505 32 D N 0.953 121.175 120.400 -0.296 0.000 2.340 32 D HA 0.190 4.830 4.640 -0.000 0.000 0.217 32 D C 0.543 176.651 176.300 -0.320 0.000 1.081 32 D CA -0.108 53.745 54.000 -0.244 0.000 0.842 32 D CB 0.241 40.952 40.800 -0.149 0.000 0.934 32 D HN 0.171 nan 8.370 nan 0.000 0.511 33 L N 1.508 122.415 121.223 -0.528 0.000 2.483 33 L HA 0.138 4.478 4.340 -0.000 0.000 0.275 33 L C -1.802 174.850 176.870 -0.363 0.000 1.220 33 L CA -1.381 53.100 54.840 -0.598 0.000 0.833 33 L CB -0.209 41.188 42.059 -1.105 0.000 1.102 33 L HN -0.249 nan 8.230 nan 0.000 0.490 34 P HA -0.012 nan 4.420 nan 0.000 0.267 34 P C -0.099 177.151 177.300 -0.084 0.000 1.200 34 P CA -0.179 62.856 63.100 -0.108 0.000 0.772 34 P CB 0.449 32.132 31.700 -0.029 0.000 0.855 35 D N 1.244 121.600 120.400 -0.074 0.000 2.221 35 D HA -0.170 4.470 4.640 -0.000 0.000 0.204 35 D C 1.057 177.340 176.300 -0.028 0.000 0.982 35 D CA 1.353 55.315 54.000 -0.063 0.000 0.857 35 D CB -0.261 40.508 40.800 -0.053 0.000 0.934 35 D HN 0.567 nan 8.370 nan 0.000 0.475 36 D N -1.153 119.243 120.400 -0.007 0.000 2.340 36 D HA -0.111 4.529 4.640 -0.000 0.000 0.220 36 D C 0.333 176.639 176.300 0.011 0.000 1.039 36 D CA -0.428 53.569 54.000 -0.005 0.000 0.866 36 D CB -0.753 40.038 40.800 -0.014 0.000 0.913 36 D HN 0.174 nan 8.370 nan 0.000 0.523 37 W N 2.184 123.385 121.300 -0.164 0.000 2.304 37 W HA 0.364 5.024 4.660 -0.000 0.000 0.313 37 W C -0.115 176.296 176.519 -0.180 0.000 1.323 37 W CA -0.386 56.845 57.345 -0.189 0.000 1.223 37 W CB 0.786 30.076 29.460 -0.285 0.000 1.237 37 W HN -0.101 nan 8.180 nan 0.000 0.535 38 V N 3.714 123.234 119.914 -0.657 0.000 3.155 38 V HA 0.463 4.583 4.120 -0.000 0.000 0.313 38 V C -0.223 175.205 176.094 -1.110 0.000 1.162 38 V CA -1.856 60.106 62.300 -0.565 0.000 1.048 38 V CB 0.740 32.398 31.823 -0.275 0.000 1.092 38 V HN 0.652 nan 8.190 nan 0.000 0.447 39 C N 3.536 122.564 119.300 -0.453 0.000 2.517 39 C HA 0.277 4.737 4.460 -0.000 0.000 0.403 39 C C -0.416 174.252 174.990 -0.538 0.000 1.467 39 C CA 0.043 58.864 59.018 -0.327 0.000 1.542 39 C CB -0.056 27.719 27.740 0.058 0.000 2.482 39 C HN 0.873 nan 8.230 nan 0.000 0.610 40 P HA -0.084 nan 4.420 nan 0.000 0.223 40 P C 1.315 178.418 177.300 -0.328 0.000 1.151 40 P CA 0.866 63.655 63.100 -0.518 0.000 0.787 40 P CB 0.038 31.448 31.700 -0.484 0.000 0.788 41 L N -0.117 120.918 121.223 -0.312 0.000 2.202 41 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 41 L C 2.042 178.853 176.870 -0.098 0.000 1.083 41 L CA 1.737 56.495 54.840 -0.137 0.000 0.790 41 L CB -0.783 41.251 42.059 -0.042 0.000 0.942 41 L HN 0.118 nan 8.230 nan 0.000 0.452 42 C N -3.038 116.200 119.300 -0.102 0.000 3.559 42 C HA 0.695 5.155 4.460 -0.000 0.000 0.314 42 C C 1.677 176.625 174.990 -0.071 0.000 1.419 42 C CA 0.010 58.989 59.018 -0.065 0.000 1.775 42 C CB -0.086 27.631 27.740 -0.039 0.000 2.430 42 C HN 0.717 nan 8.230 nan 0.000 0.686 43 G N 1.395 110.131 108.800 -0.107 0.000 2.179 43 G HA2 0.088 4.048 3.960 -0.000 0.000 0.260 43 G HA3 0.088 4.048 3.960 -0.000 0.000 0.260 43 G C 0.358 175.227 174.900 -0.050 0.000 0.977 43 G CA 0.362 45.399 45.100 -0.104 0.000 0.641 43 G HN 1.667 nan 8.290 nan 0.000 0.533 44 A N 1.160 123.980 122.820 -0.001 0.000 2.483 44 A HA 0.610 4.930 4.320 -0.000 0.000 0.238 44 A C -0.776 176.897 177.584 0.148 0.000 1.070 44 A CA -0.034 52.044 52.037 0.069 0.000 0.770 44 A CB 0.292 19.334 19.000 0.070 0.000 1.008 44 A HN 0.323 nan 8.150 nan 0.000 0.497 45 P HA 0.176 nan 4.420 nan 0.000 0.274 45 P C 0.113 177.620 177.300 0.344 0.000 1.256 45 P CA -0.333 62.868 63.100 0.169 0.000 0.795 45 P CB 0.637 32.403 31.700 0.110 0.000 1.038 46 K N 0.315 120.870 120.400 0.258 0.000 2.160 46 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 46 K C 2.031 178.892 176.600 0.434 0.000 1.047 46 K CA 2.109 58.580 56.287 0.308 0.000 0.930 46 K CB -0.521 31.944 32.500 -0.059 0.000 0.720 46 K HN 0.530 nan 8.250 nan 0.000 0.450 47 S N 0.949 116.819 115.700 0.282 0.000 2.474 47 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 47 S C 1.340 176.104 174.600 0.273 0.000 0.997 47 S CA 0.783 59.131 58.200 0.245 0.000 0.949 47 S CB -0.006 63.284 63.200 0.150 0.000 0.766 47 S HN 0.193 nan 8.310 nan 0.000 0.517 48 E N 0.325 120.719 120.200 0.323 0.000 2.479 48 E HA 0.275 4.625 4.350 -0.000 0.000 0.193 48 E C -0.758 175.972 176.600 0.218 0.000 1.049 48 E CA -0.087 56.446 56.400 0.221 0.000 0.870 48 E CB -0.027 29.751 29.700 0.130 0.000 0.944 48 E HN 0.540 nan 8.360 nan 0.000 0.492 49 F N 1.836 121.933 119.950 0.246 0.000 2.397 49 F HA 0.187 4.714 4.527 -0.000 0.000 0.331 49 F C 0.972 176.908 175.800 0.226 0.000 1.090 49 F CA -0.809 57.340 58.000 0.248 0.000 1.065 49 F CB 0.988 40.160 39.000 0.287 0.000 1.184 49 F HN -0.157 nan 8.300 nan 0.000 0.499 50 E N 2.013 122.401 120.200 0.313 0.000 2.288 50 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 50 E C -0.920 175.679 176.600 -0.002 0.000 0.885 50 E CA -1.239 55.280 56.400 0.198 0.000 0.767 50 E CB 1.880 31.626 29.700 0.077 0.000 1.220 50 E HN 0.542 nan 8.360 nan 0.000 0.427 51 R N 2.680 122.967 120.500 -0.355 0.000 2.449 51 R HA 0.119 4.459 4.340 -0.000 0.000 0.296 51 R C 0.718 176.754 176.300 -0.439 0.000 1.047 51 R CA 0.189 55.761 56.100 -0.881 0.000 1.018 51 R CB 0.268 29.850 30.300 -1.196 0.000 0.962 51 R HN 0.832 nan 8.270 nan 0.000 0.428 52 I N -0.740 119.599 120.570 -0.385 0.000 4.181 52 I HA 0.388 4.558 4.170 -0.000 0.000 0.331 52 I C 0.168 176.159 176.117 -0.210 0.000 1.312 52 I CA -0.109 61.057 61.300 -0.225 0.000 1.146 52 I CB 0.408 38.322 38.000 -0.143 0.000 1.074 52 I HN 0.495 nan 8.210 nan 0.000 0.402 53 E N 0.000 120.037 120.200 -0.271 0.000 2.725 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 53 E CA 0.000 56.279 56.400 -0.202 0.000 0.976 53 E CB 0.000 29.611 29.700 -0.148 0.000 0.812 53 E HN 0.000 nan 8.360 nan 0.000 0.440