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 1vqo_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.279 176.300 -0.034 0.000 0.893 4 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 4 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 5 E N 1.097 121.272 120.200 -0.042 0.000 2.191 5 E HA 0.239 4.589 4.350 -0.000 0.000 0.274 5 E C -0.915 175.694 176.600 0.015 0.000 0.948 5 E CA -0.603 55.794 56.400 -0.006 0.000 0.802 5 E CB 1.686 31.378 29.700 -0.013 0.000 1.137 5 E HN 0.513 nan 8.360 nan 0.000 0.397 6 C N 4.816 124.150 119.300 0.057 0.000 2.657 6 C HA 0.062 4.522 4.460 -0.000 0.000 0.404 6 C C 1.057 176.082 174.990 0.057 0.000 1.369 6 C CA -0.456 58.618 59.018 0.093 0.000 1.665 6 C CB -0.833 27.006 27.740 0.164 0.000 2.453 6 C HN 0.740 nan 8.230 nan 0.000 0.599 7 D N 2.757 123.165 120.400 0.012 0.000 2.411 7 D HA -0.099 4.541 4.640 -0.000 0.000 0.226 7 D C 0.855 177.163 176.300 0.013 0.000 0.988 7 D CA 1.382 55.370 54.000 -0.021 0.000 0.938 7 D CB 0.114 40.875 40.800 -0.065 0.000 0.883 7 D HN 0.910 nan 8.370 nan 0.000 0.525 8 Y N -0.067 120.198 120.300 -0.059 0.000 2.583 8 Y HA -0.037 4.513 4.550 -0.000 0.000 0.270 8 Y C 2.431 178.329 175.900 -0.004 0.000 1.113 8 Y CA 0.732 58.838 58.100 0.010 0.000 1.307 8 Y CB -0.317 38.248 38.460 0.174 0.000 1.369 8 Y HN 0.113 nan 8.280 nan 0.000 0.506 9 C N -0.477 118.911 119.300 0.146 0.000 2.533 9 C HA 0.591 5.051 4.460 -0.000 0.000 0.272 9 C C 1.958 176.927 174.990 -0.035 0.000 1.371 9 C CA 0.579 59.587 59.018 -0.017 0.000 1.758 9 C CB -0.165 27.690 27.740 0.191 0.000 1.972 9 C HN 0.949 nan 8.230 nan 0.000 0.522 10 G N 0.944 109.753 108.800 0.015 0.000 2.213 10 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 10 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 10 G C 0.253 175.172 174.900 0.032 0.000 0.991 10 G CA 0.716 45.816 45.100 0.001 0.000 0.629 10 G HN 1.109 nan 8.290 nan 0.000 0.517 11 T N -0.210 114.387 114.554 0.071 0.000 2.813 11 T HA 0.498 4.848 4.350 -0.000 0.000 0.297 11 T C -0.162 174.576 174.700 0.063 0.000 1.036 11 T CA -0.040 62.105 62.100 0.074 0.000 1.044 11 T CB 1.514 70.447 68.868 0.107 0.000 0.993 11 T HN 0.122 nan 8.240 nan 0.000 0.535 12 D N 0.883 121.314 120.400 0.051 0.000 2.350 12 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 12 D C 0.202 176.534 176.300 0.053 0.000 1.119 12 D CA -0.081 53.943 54.000 0.039 0.000 0.886 12 D CB 0.880 41.696 40.800 0.028 0.000 1.195 12 D HN 0.492 nan 8.370 nan 0.000 0.437 13 I N 2.098 122.698 120.570 0.050 0.000 2.363 13 I HA -0.040 4.130 4.170 -0.000 0.000 0.292 13 I C 0.887 177.034 176.117 0.049 0.000 1.075 13 I CA -0.473 60.865 61.300 0.064 0.000 1.333 13 I CB 0.494 38.537 38.000 0.073 0.000 1.415 13 I HN 0.259 nan 8.210 nan 0.000 0.502 14 E N 10.889 131.120 120.200 0.051 0.000 2.652 14 E HA 0.008 4.358 4.350 -0.000 0.000 0.255 14 E C -2.147 174.476 176.600 0.039 0.000 0.952 14 E CA -0.949 55.475 56.400 0.040 0.000 0.947 14 E CB 0.369 30.092 29.700 0.039 0.000 0.912 14 E HN 0.230 nan 8.360 nan 0.000 0.489 15 P HA 0.087 nan 4.420 nan 0.000 0.266 15 P C 0.338 177.657 177.300 0.031 0.000 1.195 15 P CA 0.788 63.905 63.100 0.029 0.000 0.768 15 P CB 0.741 32.454 31.700 0.021 0.000 0.838 16 G N 0.887 109.708 108.800 0.036 0.000 2.182 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.248 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.248 16 G C -0.007 174.917 174.900 0.039 0.000 1.042 16 G CA 0.214 45.335 45.100 0.034 0.000 0.775 16 G HN 0.763 nan 8.290 nan 0.000 0.501 17 T N -1.434 113.151 114.554 0.051 0.000 2.762 17 T HA 0.902 5.252 4.350 -0.000 0.000 0.301 17 T C 0.608 175.356 174.700 0.080 0.000 1.299 17 T CA 0.851 62.986 62.100 0.057 0.000 1.005 17 T CB 1.662 70.562 68.868 0.053 0.000 1.377 17 T HN 2.156 nan 8.240 nan 0.000 0.504 18 G N 0.770 109.622 108.800 0.086 0.000 2.829 18 G HA2 0.076 4.036 3.960 -0.000 0.000 0.628 18 G HA3 0.076 4.036 3.960 -0.000 0.000 0.628 18 G C -0.644 174.330 174.900 0.123 0.000 1.412 18 G CA -0.306 44.866 45.100 0.121 0.000 0.864 18 G HN 0.939 nan 8.290 nan 0.000 0.544 19 T N 0.426 115.079 114.554 0.164 0.000 2.906 19 T HA 0.674 5.024 4.350 -0.000 0.000 0.295 19 T C 0.042 174.845 174.700 0.172 0.000 1.061 19 T CA -0.318 61.871 62.100 0.149 0.000 1.000 19 T CB 1.869 70.817 68.868 0.133 0.000 1.103 19 T HN 0.868 nan 8.240 nan 0.000 0.486 20 M N 3.278 122.923 119.600 0.076 0.000 2.167 20 M HA 0.581 5.061 4.480 -0.000 0.000 0.333 20 M C -1.740 174.589 176.300 0.049 0.000 1.030 20 M CA -0.908 54.346 55.300 -0.078 0.000 0.963 20 M CB 0.731 33.156 32.600 -0.292 0.000 1.589 20 M HN 0.654 nan 8.290 nan 0.000 0.431 21 F N 6.013 125.944 119.950 -0.030 0.000 2.405 21 F HA 0.486 5.013 4.527 -0.000 0.000 0.355 21 F C -1.082 174.636 175.800 -0.137 0.000 1.121 21 F CA -0.513 57.461 58.000 -0.043 0.000 1.112 21 F CB 0.929 39.966 39.000 0.062 0.000 1.126 21 F HN 0.268 nan 8.300 nan 0.000 0.481 22 V N 7.186 126.653 119.914 -0.745 0.000 2.334 22 V HA 0.153 4.273 4.120 -0.000 0.000 0.267 22 V C 0.564 176.176 176.094 -0.803 0.000 1.040 22 V CA -0.679 61.290 62.300 -0.552 0.000 0.866 22 V CB -0.196 31.435 31.823 -0.320 0.000 1.019 22 V HN 0.669 nan 8.190 nan 0.000 0.468 23 H N 3.216 122.031 119.070 -0.426 0.000 2.822 23 H HA 0.034 4.590 4.556 -0.000 0.000 0.373 23 H C 1.223 176.463 175.328 -0.147 0.000 1.223 23 H CA 0.365 56.289 56.048 -0.206 0.000 1.436 23 H CB 1.302 31.084 29.762 0.032 0.000 1.439 23 H HN 0.537 nan 8.280 nan 0.000 0.618 24 K N 0.682 121.134 120.400 0.087 0.000 2.103 24 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 24 K C 0.852 177.473 176.600 0.035 0.000 1.048 24 K CA 1.915 58.225 56.287 0.040 0.000 0.930 24 K CB -0.008 32.533 32.500 0.068 0.000 0.716 24 K HN 0.609 nan 8.250 nan 0.000 0.444 25 D N -1.489 118.947 120.400 0.060 0.000 2.336 25 D HA 0.043 4.683 4.640 -0.000 0.000 0.229 25 D C 1.012 177.325 176.300 0.020 0.000 1.061 25 D CA 0.777 54.795 54.000 0.030 0.000 0.875 25 D CB 0.285 41.097 40.800 0.021 0.000 0.904 25 D HN 0.424 nan 8.370 nan 0.000 0.525 26 G N -0.598 108.215 108.800 0.022 0.000 2.195 26 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.246 26 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.246 26 G C 0.599 175.514 174.900 0.026 0.000 0.984 26 G CA 0.159 45.263 45.100 0.007 0.000 0.633 26 G HN 0.818 nan 8.290 nan 0.000 0.525 27 A N -0.321 122.534 122.820 0.058 0.000 2.429 27 A HA 0.658 4.978 4.320 -0.000 0.000 0.242 27 A C 0.561 178.247 177.584 0.170 0.000 1.088 27 A CA 1.497 53.574 52.037 0.066 0.000 0.784 27 A CB 0.424 19.391 19.000 -0.055 0.000 1.038 27 A HN 0.874 nan 8.150 nan 0.000 0.501 28 T N 1.025 115.669 114.554 0.150 0.000 2.881 28 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 28 T C -0.778 173.994 174.700 0.119 0.000 1.000 28 T CA -0.185 61.979 62.100 0.107 0.000 0.978 28 T CB 1.432 70.312 68.868 0.020 0.000 0.997 28 T HN 0.609 nan 8.240 nan 0.000 0.443 29 T N 3.211 117.804 114.554 0.065 0.000 2.864 29 T HA 0.328 4.678 4.350 -0.000 0.000 0.299 29 T C -0.745 173.791 174.700 -0.274 0.000 1.011 29 T CA -0.651 61.411 62.100 -0.063 0.000 0.975 29 T CB 0.251 69.108 68.868 -0.018 0.000 0.962 29 T HN 0.495 nan 8.240 nan 0.000 0.448 30 H N 2.156 121.124 119.070 -0.170 0.000 2.723 30 H HA 0.421 4.977 4.556 -0.000 0.000 0.294 30 H C -0.572 174.655 175.328 -0.169 0.000 1.079 30 H CA -0.099 55.899 56.048 -0.083 0.000 1.411 30 H CB 0.100 29.851 29.762 -0.019 0.000 1.439 30 H HN 0.478 nan 8.280 nan 0.000 0.474 31 F N 1.275 121.319 119.950 0.156 0.000 2.450 31 F HA 0.161 4.688 4.527 -0.000 0.000 0.332 31 F C 1.184 177.050 175.800 0.111 0.000 1.093 31 F CA -0.834 57.236 58.000 0.117 0.000 1.003 31 F CB 1.163 40.188 39.000 0.041 0.000 1.151 31 F HN 0.695 nan 8.300 nan 0.000 0.474 32 C N -0.719 118.769 119.300 0.314 0.000 2.594 32 C HA 0.475 4.935 4.460 -0.000 0.000 0.265 32 C C 0.519 175.607 174.990 0.163 0.000 1.351 32 C CA 0.227 59.369 59.018 0.206 0.000 1.744 32 C CB -1.692 26.157 27.740 0.182 0.000 1.890 32 C HN 0.733 nan 8.230 nan 0.000 0.551 33 S N -0.489 115.309 115.700 0.165 0.000 2.615 33 S HA 0.411 4.881 4.470 -0.000 0.000 0.268 33 S C 0.383 174.973 174.600 -0.017 0.000 1.146 33 S CA 0.352 58.593 58.200 0.069 0.000 0.818 33 S CB 0.616 63.853 63.200 0.062 0.000 1.111 33 S HN 0.786 nan 8.310 nan 0.000 0.465 34 S N 1.109 116.771 115.700 -0.063 0.000 2.382 34 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 34 S C 1.705 176.212 174.600 -0.154 0.000 1.027 34 S CA 1.258 59.376 58.200 -0.137 0.000 0.991 34 S CB -0.780 62.357 63.200 -0.105 0.000 0.823 34 S HN 0.822 nan 8.310 nan 0.000 0.469 35 K N 0.645 120.991 120.400 -0.090 0.000 2.020 35 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 35 K C 2.175 178.750 176.600 -0.042 0.000 1.050 35 K CA 1.976 58.219 56.287 -0.072 0.000 0.929 35 K CB -0.670 31.779 32.500 -0.085 0.000 0.714 35 K HN 0.524 nan 8.250 nan 0.000 0.443 36 C N 1.019 120.324 119.300 0.008 0.000 2.453 36 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 36 C C 2.375 177.036 174.990 -0.548 0.000 1.262 36 C CA 0.815 59.781 59.018 -0.086 0.000 1.718 36 C CB -0.787 27.103 27.740 0.249 0.000 2.031 36 C HN 0.589 nan 8.230 nan 0.000 0.480 37 E N 1.016 120.818 120.200 -0.664 0.000 2.058 37 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 37 E C 1.882 178.106 176.600 -0.627 0.000 0.997 37 E CA 1.223 56.939 56.400 -1.141 0.000 0.801 37 E CB -0.246 28.818 29.700 -1.059 0.000 0.746 37 E HN 0.591 nan 8.360 nan 0.000 0.450 38 N N 0.860 119.325 118.700 -0.392 0.000 2.149 38 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 38 N C 1.457 176.864 175.510 -0.172 0.000 1.019 38 N CA 1.136 54.042 53.050 -0.241 0.000 0.857 38 N CB -0.384 38.008 38.487 -0.159 0.000 0.997 38 N HN 0.154 nan 8.380 nan 0.000 0.426 39 N N 0.762 119.370 118.700 -0.154 0.000 2.216 39 N HA 0.010 4.750 4.740 -0.000 0.000 0.183 39 N C 1.683 177.168 175.510 -0.041 0.000 1.017 39 N CA 1.100 54.141 53.050 -0.014 0.000 0.861 39 N CB -0.212 38.386 38.487 0.184 0.000 0.986 39 N HN 0.220 nan 8.380 nan 0.000 0.428 40 A N 0.656 123.314 122.820 -0.271 0.000 1.930 40 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 40 A C 1.515 179.070 177.584 -0.050 0.000 1.175 40 A CA 1.472 53.454 52.037 -0.091 0.000 0.627 40 A CB -0.326 18.582 19.000 -0.153 0.000 0.815 40 A HN 0.125 nan 8.150 nan 0.000 0.443 41 D N -0.083 120.226 120.400 -0.151 0.000 2.264 41 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 41 D C 1.622 177.889 176.300 -0.054 0.000 0.966 41 D CA 0.685 54.611 54.000 -0.124 0.000 0.864 41 D CB -0.157 40.536 40.800 -0.179 0.000 0.933 41 D HN 0.460 nan 8.370 nan 0.000 0.499 42 L N -0.591 120.614 121.223 -0.030 0.000 2.552 42 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 42 L C 1.472 178.359 176.870 0.029 0.000 1.146 42 L CA 0.480 55.322 54.840 0.003 0.000 0.858 42 L CB -0.138 41.932 42.059 0.018 0.000 0.969 42 L HN 0.104 nan 8.230 nan 0.000 0.451 43 G N 0.646 109.473 108.800 0.045 0.000 2.141 43 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 43 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 43 G C 0.245 175.197 174.900 0.086 0.000 0.982 43 G CA -0.270 44.868 45.100 0.064 0.000 0.662 43 G HN 0.343 nan 8.290 nan 0.000 0.527 44 R N 0.483 121.055 120.500 0.120 0.000 2.441 44 R HA 0.505 4.845 4.340 -0.000 0.000 0.284 44 R C 0.006 176.410 176.300 0.173 0.000 1.070 44 R CA -0.195 55.986 56.100 0.135 0.000 1.047 44 R CB 0.771 31.172 30.300 0.168 0.000 1.016 44 R HN 0.442 nan 8.270 nan 0.000 0.477 45 E N 1.259 121.496 120.200 0.062 0.000 2.156 45 E HA 0.180 4.530 4.350 -0.000 0.000 0.279 45 E C 0.415 176.898 176.600 -0.196 0.000 0.965 45 E CA -0.374 56.007 56.400 -0.031 0.000 0.789 45 E CB 1.750 31.427 29.700 -0.039 0.000 1.098 45 E HN 0.713 nan 8.360 nan 0.000 0.397 46 A N 4.554 127.075 122.820 -0.499 0.000 1.940 46 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 46 A C 1.868 179.198 177.584 -0.422 0.000 1.190 46 A CA 1.711 53.326 52.037 -0.703 0.000 0.647 46 A CB -0.468 17.962 19.000 -0.950 0.000 0.821 46 A HN 0.650 nan 8.150 nan 0.000 0.457 47 R N -0.345 119.985 120.500 -0.284 0.000 2.120 47 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 47 R C 0.886 177.086 176.300 -0.167 0.000 1.123 47 R CA 1.308 57.288 56.100 -0.200 0.000 0.975 47 R CB -0.566 29.651 30.300 -0.138 0.000 0.866 47 R HN 0.570 nan 8.270 nan 0.000 0.446 48 N N 0.850 119.459 118.700 -0.150 0.000 2.461 48 N HA 0.045 4.785 4.740 -0.000 0.000 0.188 48 N C 0.148 175.590 175.510 -0.113 0.000 1.134 48 N CA 0.497 53.487 53.050 -0.101 0.000 0.878 48 N CB 0.399 38.851 38.487 -0.057 0.000 0.972 48 N HN 0.192 nan 8.380 nan 0.000 0.456 49 L N 1.308 122.403 121.223 -0.214 0.000 2.277 49 L HA 0.229 4.569 4.340 -0.000 0.000 0.284 49 L C 1.272 177.917 176.870 -0.375 0.000 1.028 49 L CA -0.309 54.357 54.840 -0.289 0.000 0.835 49 L CB 1.436 43.206 42.059 -0.483 0.000 1.215 49 L HN -0.093 nan 8.230 nan 0.000 0.425 50 E N 3.628 123.734 120.200 -0.155 0.000 2.114 50 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 50 E C 1.606 178.178 176.600 -0.047 0.000 1.008 50 E CA 2.178 58.534 56.400 -0.074 0.000 0.810 50 E CB -0.007 29.712 29.700 0.033 0.000 0.739 50 E HN 0.812 nan 8.360 nan 0.000 0.456 51 W N 1.126 122.437 121.300 0.019 0.000 2.525 51 W HA 0.017 4.677 4.660 -0.000 0.000 0.259 51 W C 0.231 176.765 176.519 0.026 0.000 1.253 51 W CA 0.342 57.702 57.345 0.024 0.000 1.262 51 W CB -0.971 28.509 29.460 0.033 0.000 1.122 51 W HN -0.232 nan 8.180 nan 0.000 0.607 52 T N 2.981 117.216 114.554 -0.532 0.000 2.919 52 T HA -0.036 4.314 4.350 -0.000 0.000 0.302 52 T C 0.869 175.462 174.700 -0.178 0.000 1.031 52 T CA 0.031 61.848 62.100 -0.472 0.000 1.127 52 T CB 1.359 69.783 68.868 -0.740 0.000 0.952 52 T HN -0.092 nan 8.240 nan 0.000 0.540 53 D N 2.147 122.499 120.400 -0.081 0.000 2.117 53 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 53 D C 2.203 178.451 176.300 -0.086 0.000 0.987 53 D CA 1.379 55.353 54.000 -0.043 0.000 0.829 53 D CB -0.340 40.457 40.800 -0.006 0.000 0.961 53 D HN 0.550 nan 8.370 nan 0.000 0.460 54 T N 0.789 115.264 114.554 -0.133 0.000 2.653 54 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 54 T C 1.958 176.574 174.700 -0.140 0.000 1.035 54 T CA 1.958 63.971 62.100 -0.145 0.000 1.154 54 T CB -0.395 68.346 68.868 -0.212 0.000 0.862 54 T HN 0.231 nan 8.240 nan 0.000 0.441 55 A N 1.881 124.595 122.820 -0.177 0.000 1.841 55 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 55 A C 1.624 179.153 177.584 -0.091 0.000 1.195 55 A CA 0.862 52.811 52.037 -0.147 0.000 0.611 55 A CB -0.438 18.449 19.000 -0.188 0.000 0.835 55 A HN 0.429 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.455 120.500 -0.075 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.077 56.100 -0.038 0.000 0.000 56 R CB 0.000 30.292 30.300 -0.014 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000