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 1vsa_1_Y DATA FIRST_RESID 5 DATA SEQUENCE PVPKKKTSKA RRDARRSHHA LTPPILVPCP ECKAMKPPHT VCPECGYYAG DATA SEQUENCE RKVLEV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.302 177.300 0.003 0.000 1.155 5 P CA 0.000 63.102 63.100 0.003 0.000 0.800 5 P CB 0.000 31.702 31.700 0.003 0.000 0.726 6 V N 0.382 120.298 119.914 0.003 0.000 2.733 6 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 6 V C -1.741 174.354 176.094 0.003 0.000 1.084 6 V CA -0.794 61.508 62.300 0.003 0.000 0.905 6 V CB 1.314 33.139 31.823 0.002 0.000 1.010 6 V HN 0.678 nan 8.190 nan 0.000 0.424 7 P HA 0.499 nan 4.420 nan 0.000 0.338 7 P C -0.573 176.728 177.300 0.003 0.000 1.417 7 P CA -0.501 62.601 63.100 0.003 0.000 0.868 7 P CB 0.301 32.003 31.700 0.004 0.000 2.131 8 K N -1.518 118.884 120.400 0.003 0.000 2.360 8 K HA 0.139 4.459 4.320 -0.000 0.000 0.199 8 K C -0.850 175.752 176.600 0.002 0.000 1.755 8 K CA -0.184 56.105 56.287 0.002 0.000 0.668 8 K CB -0.457 32.044 32.500 0.002 0.000 1.379 8 K HN 0.188 nan 8.250 nan 0.000 0.358 9 K N 0.356 120.758 120.400 0.003 0.000 1.898 9 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 9 K C -1.550 175.052 176.600 0.003 0.000 0.625 9 K CA -0.733 55.556 56.287 0.003 0.000 0.463 9 K CB 0.693 33.194 32.500 0.003 0.000 1.666 9 K HN 0.109 nan 8.250 nan 0.000 0.513 10 K N 1.515 121.917 120.400 0.003 0.000 2.535 10 K HA 0.296 4.616 4.320 -0.000 0.000 0.251 10 K C -1.102 175.500 176.600 0.004 0.000 0.942 10 K CA -0.296 55.993 56.287 0.003 0.000 0.798 10 K CB 1.530 34.032 32.500 0.002 0.000 1.267 10 K HN 0.654 nan 8.250 nan 0.000 0.434 11 T N 0.155 114.711 114.554 0.004 0.000 2.939 11 T HA 0.095 4.445 4.350 -0.000 0.000 0.319 11 T C 0.045 174.748 174.700 0.004 0.000 1.082 11 T CA -0.348 61.755 62.100 0.005 0.000 1.133 11 T CB 0.626 69.498 68.868 0.006 0.000 1.019 11 T HN 0.320 nan 8.240 nan 0.000 0.548 12 S N 2.165 117.868 115.700 0.005 0.000 2.429 12 S HA 0.273 4.743 4.470 -0.000 0.000 0.302 12 S C 1.068 175.670 174.600 0.004 0.000 1.115 12 S CA -1.099 57.103 58.200 0.004 0.000 1.095 12 S CB 1.538 64.740 63.200 0.003 0.000 0.987 12 S HN 0.720 nan 8.310 nan 0.000 0.474 13 K N 2.007 122.409 120.400 0.003 0.000 2.211 13 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 13 K C 2.179 178.780 176.600 0.001 0.000 1.050 13 K CA 0.998 57.287 56.287 0.002 0.000 0.945 13 K CB -0.193 32.307 32.500 0.001 0.000 0.732 13 K HN 0.669 nan 8.250 nan 0.000 0.451 14 A N 1.867 124.686 122.820 -0.000 0.000 1.849 14 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 14 A C 2.045 179.626 177.584 -0.004 0.000 1.202 14 A CA 1.725 53.761 52.037 -0.003 0.000 0.629 14 A CB -0.550 18.449 19.000 -0.002 0.000 0.834 14 A HN 0.164 nan 8.150 nan 0.000 0.447 15 R N -0.568 119.932 120.500 -0.001 0.000 2.303 15 R HA -0.100 4.240 4.340 -0.000 0.000 0.225 15 R C 2.209 178.510 176.300 0.002 0.000 1.114 15 R CA 1.121 57.221 56.100 0.000 0.000 1.007 15 R CB -0.415 29.888 30.300 0.005 0.000 0.861 15 R HN 0.698 nan 8.270 nan 0.000 0.471 16 R N 0.636 121.138 120.500 0.003 0.000 2.147 16 R HA -0.206 4.134 4.340 -0.000 0.000 0.225 16 R C 1.541 177.845 176.300 0.007 0.000 1.120 16 R CA 2.300 58.405 56.100 0.009 0.000 0.891 16 R CB -0.687 29.617 30.300 0.006 0.000 0.822 16 R HN 0.186 nan 8.270 nan 0.000 0.433 17 D N -0.127 120.270 120.400 -0.004 0.000 2.269 17 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 17 D C 1.582 177.854 176.300 -0.046 0.000 0.963 17 D CA 0.857 54.849 54.000 -0.014 0.000 0.864 17 D CB 0.130 40.920 40.800 -0.016 0.000 0.936 17 D HN 0.450 nan 8.370 nan 0.000 0.505 18 A N 2.343 125.138 122.820 -0.041 0.000 1.862 18 A HA -0.265 4.055 4.320 -0.000 0.000 0.214 18 A C 2.125 179.645 177.584 -0.106 0.000 1.228 18 A CA 2.516 54.517 52.037 -0.060 0.000 0.665 18 A CB -0.990 17.994 19.000 -0.027 0.000 0.845 18 A HN 0.424 nan 8.150 nan 0.000 0.459 19 R N -0.325 120.142 120.500 -0.056 0.000 2.377 19 R HA -0.021 4.319 4.340 -0.000 0.000 0.207 19 R C 0.866 177.098 176.300 -0.115 0.000 1.075 19 R CA 1.500 57.572 56.100 -0.047 0.000 1.035 19 R CB -0.289 30.021 30.300 0.016 0.000 0.857 19 R HN 0.515 nan 8.270 nan 0.000 0.475 20 R N 0.083 120.515 120.500 -0.113 0.000 2.546 20 R HA 0.237 4.577 4.340 -0.000 0.000 0.320 20 R C 0.724 176.952 176.300 -0.119 0.000 1.021 20 R CA 0.037 56.109 56.100 -0.047 0.000 1.088 20 R CB 0.963 31.394 30.300 0.218 0.000 1.278 20 R HN 0.155 nan 8.270 nan 0.000 0.557 21 S N 0.126 115.635 115.700 -0.320 0.000 2.436 21 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 21 S C 1.166 175.614 174.600 -0.253 0.000 1.014 21 S CA 0.482 58.518 58.200 -0.273 0.000 0.950 21 S CB -0.071 62.932 63.200 -0.327 0.000 0.784 21 S HN 0.449 nan 8.310 nan 0.000 0.504 22 H N 0.696 119.683 119.070 -0.137 0.000 2.563 22 H HA 0.094 4.650 4.556 -0.000 0.000 0.272 22 H C 0.912 176.167 175.328 -0.123 0.000 1.005 22 H CA 0.717 56.680 56.048 -0.142 0.000 1.171 22 H CB -0.229 29.422 29.762 -0.184 0.000 1.351 22 H HN 0.451 nan 8.280 nan 0.000 0.602 23 H N 0.409 119.512 119.070 0.055 0.000 2.539 23 H HA 0.260 4.816 4.556 -0.000 0.000 0.267 23 H C 0.855 176.196 175.328 0.021 0.000 0.982 23 H CA 0.111 56.181 56.048 0.036 0.000 1.146 23 H CB 0.056 29.828 29.762 0.016 0.000 1.382 23 H HN 0.191 nan 8.280 nan 0.000 0.577 24 A N 2.709 125.598 122.820 0.115 0.000 2.517 24 A HA -0.029 4.291 4.320 -0.000 0.000 0.284 24 A C 0.636 178.260 177.584 0.067 0.000 1.195 24 A CA -0.152 51.926 52.037 0.069 0.000 0.873 24 A CB -0.832 18.193 19.000 0.041 0.000 1.055 24 A HN 0.252 nan 8.150 nan 0.000 0.538 25 L N 2.753 124.012 121.223 0.059 0.000 2.822 25 L HA -0.091 4.249 4.340 -0.000 0.000 0.288 25 L C 1.372 178.266 176.870 0.039 0.000 1.182 25 L CA 1.391 56.259 54.840 0.046 0.000 0.936 25 L CB -0.866 41.210 42.059 0.028 0.000 1.269 25 L HN 0.763 nan 8.230 nan 0.000 0.476 26 T N 6.741 121.319 114.554 0.041 0.000 2.997 26 T HA 0.356 4.706 4.350 -0.000 0.000 0.311 26 T C -1.430 173.284 174.700 0.024 0.000 1.079 26 T CA -1.302 60.817 62.100 0.032 0.000 0.982 26 T CB 0.204 69.093 68.868 0.034 0.000 1.032 26 T HN 0.464 nan 8.240 nan 0.000 0.581 27 P HA 0.232 nan 4.420 nan 0.000 0.267 27 P C -1.854 175.454 177.300 0.013 0.000 1.200 27 P CA -0.964 62.145 63.100 0.015 0.000 0.772 27 P CB 0.102 31.809 31.700 0.012 0.000 0.855 28 P HA 0.143 nan 4.420 nan 0.000 0.335 28 P C 0.440 177.744 177.300 0.007 0.000 1.379 28 P CA 0.230 63.336 63.100 0.009 0.000 0.794 28 P CB 0.284 31.988 31.700 0.008 0.000 1.849 29 I N -3.542 117.031 120.570 0.005 0.000 3.784 29 I HA 0.699 4.869 4.170 -0.000 0.000 0.282 29 I C -0.597 175.521 176.117 0.001 0.000 1.135 29 I CA -1.141 60.160 61.300 0.002 0.000 1.237 29 I CB 0.989 38.989 38.000 -0.000 0.000 1.324 29 I HN 0.416 nan 8.210 nan 0.000 0.437 30 L N -0.201 121.021 121.223 -0.003 0.000 3.219 30 L HA 0.386 4.726 4.340 -0.000 0.000 0.216 30 L C -1.546 175.322 176.870 -0.003 0.000 0.992 30 L CA -0.457 54.382 54.840 -0.002 0.000 1.082 30 L CB 1.064 43.126 42.059 0.004 0.000 1.454 30 L HN 0.858 nan 8.230 nan 0.000 0.408 31 V N -2.056 117.858 119.914 0.001 0.000 3.069 31 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 31 V C -2.860 173.243 176.094 0.014 0.000 1.369 31 V CA -1.059 61.242 62.300 0.002 0.000 1.047 31 V CB 1.036 32.853 31.823 -0.009 0.000 1.098 31 V HN 0.693 nan 8.190 nan 0.000 0.473 32 P HA 0.586 nan 4.420 nan 0.000 0.338 32 P C -0.592 176.734 177.300 0.042 0.000 1.417 32 P CA -0.087 63.027 63.100 0.024 0.000 0.868 32 P CB 0.291 32.001 31.700 0.016 0.000 2.131 33 C N -2.835 116.492 119.300 0.045 0.000 2.948 33 C HA 0.283 4.743 4.460 -0.000 0.000 0.328 33 C C -2.000 173.033 174.990 0.071 0.000 1.289 33 C CA -0.746 58.312 59.018 0.067 0.000 1.200 33 C CB 0.143 27.944 27.740 0.101 0.000 1.341 33 C HN 0.519 nan 8.230 nan 0.000 0.462 34 P HA 0.195 nan 4.420 nan 0.000 0.273 34 P C 0.764 178.125 177.300 0.102 0.000 1.324 34 P CA 0.894 64.079 63.100 0.140 0.000 0.728 34 P CB -0.094 31.838 31.700 0.387 0.000 1.614 35 E N -0.074 120.204 120.200 0.129 0.000 1.916 35 E HA -0.175 4.175 4.350 -0.000 0.000 0.229 35 E C 1.603 178.243 176.600 0.068 0.000 0.921 35 E CA 0.853 57.307 56.400 0.090 0.000 0.879 35 E CB -1.597 28.169 29.700 0.111 0.000 0.807 35 E HN 0.305 nan 8.360 nan 0.000 0.586 36 C N 0.935 120.277 119.300 0.070 0.000 2.820 36 C HA 0.087 4.547 4.460 -0.000 0.000 0.287 36 C C 1.334 176.358 174.990 0.056 0.000 1.664 36 C CA 0.062 59.112 59.018 0.053 0.000 2.071 36 C CB -0.317 27.452 27.740 0.048 0.000 2.008 36 C HN 0.492 nan 8.230 nan 0.000 0.619 37 K N 0.667 121.094 120.400 0.044 0.000 2.778 37 K HA 0.527 4.847 4.320 -0.000 0.000 0.238 37 K C -0.436 176.191 176.600 0.044 0.000 1.233 37 K CA 0.083 56.395 56.287 0.042 0.000 1.195 37 K CB 0.115 32.632 32.500 0.029 0.000 1.743 37 K HN 0.495 nan 8.250 nan 0.000 0.418 38 A N 4.035 126.892 122.820 0.062 0.000 3.094 38 A HA 0.256 4.576 4.320 -0.000 0.000 0.288 38 A C 0.103 177.731 177.584 0.073 0.000 1.519 38 A CA -0.832 51.241 52.037 0.060 0.000 1.227 38 A CB -0.188 18.851 19.000 0.066 0.000 1.175 38 A HN 0.532 nan 8.150 nan 0.000 0.568 39 M N 2.080 121.711 119.600 0.051 0.000 3.139 39 M HA 0.069 4.549 4.480 -0.000 0.000 0.266 39 M C 0.143 176.470 176.300 0.045 0.000 1.598 39 M CA 0.816 56.144 55.300 0.047 0.000 1.645 39 M CB -1.830 30.788 32.600 0.030 0.000 1.395 39 M HN 0.387 nan 8.290 nan 0.000 0.504 40 K N 3.777 124.220 120.400 0.071 0.000 2.126 40 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 40 K C -2.136 174.487 176.600 0.038 0.000 1.007 40 K CA -1.382 54.939 56.287 0.056 0.000 0.928 40 K CB 0.454 33.009 32.500 0.091 0.000 1.013 40 K HN 0.297 nan 8.250 nan 0.000 0.473 41 P HA 0.195 nan 4.420 nan 0.000 0.281 41 P C -2.654 174.633 177.300 -0.022 0.000 1.264 41 P CA -2.159 60.940 63.100 -0.002 0.000 0.824 41 P CB 0.031 31.731 31.700 0.001 0.000 1.092 42 P HA -0.118 nan 4.420 nan 0.000 0.191 42 P C -0.702 176.479 177.300 -0.198 0.000 0.942 42 P CA 1.399 64.364 63.100 -0.225 0.000 1.312 42 P CB -1.471 30.139 31.700 -0.150 0.000 1.452 43 H N -0.790 118.317 119.070 0.061 0.000 3.560 43 H HA -0.065 4.491 4.556 -0.000 0.000 0.375 43 H C -0.080 175.253 175.328 0.009 0.000 1.149 43 H CA 0.620 56.700 56.048 0.053 0.000 1.205 43 H CB -1.962 27.820 29.762 0.033 0.000 1.496 43 H HN 0.294 nan 8.280 nan 0.000 0.405 44 T N 0.594 115.189 114.554 0.068 0.000 2.693 44 T HA 0.551 4.901 4.350 -0.000 0.000 0.304 44 T C -0.383 174.153 174.700 -0.274 0.000 1.471 44 T CA -0.487 61.577 62.100 -0.060 0.000 0.993 44 T CB 2.849 71.693 68.868 -0.040 0.000 1.554 44 T HN 0.167 nan 8.240 nan 0.000 0.496 45 V N 0.873 120.629 119.914 -0.263 0.000 2.577 45 V HA 0.668 4.788 4.120 -0.000 0.000 0.303 45 V C -0.991 174.963 176.094 -0.234 0.000 1.042 45 V CA -0.484 61.592 62.300 -0.375 0.000 0.872 45 V CB 1.277 32.931 31.823 -0.282 0.000 0.998 45 V HN 1.143 nan 8.190 nan 0.000 0.423 46 C N 6.108 125.264 119.300 -0.239 0.000 2.880 46 C HA 0.448 4.908 4.460 -0.000 0.000 0.320 46 C C -1.955 172.987 174.990 -0.080 0.000 1.176 46 C CA -0.933 58.015 59.018 -0.117 0.000 1.390 46 C CB 2.849 30.548 27.740 -0.069 0.000 1.846 46 C HN 0.689 nan 8.230 nan 0.000 0.478 47 P HA 0.012 nan 4.420 nan 0.000 0.255 47 P C 0.612 177.914 177.300 0.003 0.000 1.301 47 P CA 0.961 64.050 63.100 -0.019 0.000 0.817 47 P CB 0.268 31.957 31.700 -0.019 0.000 1.259 48 E N -0.882 119.323 120.200 0.008 0.000 2.318 48 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 48 E C 1.045 177.671 176.600 0.043 0.000 0.998 48 E CA 0.512 56.925 56.400 0.021 0.000 0.859 48 E CB 0.201 29.912 29.700 0.018 0.000 0.812 48 E HN 0.146 nan 8.360 nan 0.000 0.492 49 C N -1.415 117.923 119.300 0.064 0.000 4.100 49 C HA 0.466 4.926 4.460 -0.000 0.000 0.393 49 C C 1.566 176.638 174.990 0.136 0.000 1.619 49 C CA 0.682 59.762 59.018 0.104 0.000 1.976 49 C CB -0.328 27.494 27.740 0.137 0.000 2.992 49 C HN 0.669 nan 8.230 nan 0.000 0.694 50 G N 0.916 109.774 108.800 0.095 0.000 3.581 50 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.336 50 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.336 50 G C 0.228 175.251 174.900 0.205 0.000 1.259 50 G CA 1.571 46.721 45.100 0.084 0.000 1.001 50 G HN 0.897 nan 8.290 nan 0.000 0.662 51 Y N -3.111 117.146 120.300 -0.072 0.000 1.601 51 Y HA 0.317 4.867 4.550 -0.000 0.000 0.344 51 Y C 0.127 175.907 175.900 -0.201 0.000 1.569 51 Y CA 0.826 58.749 58.100 -0.296 0.000 1.063 51 Y CB -0.827 37.413 38.460 -0.367 0.000 5.061 51 Y HN 1.731 nan 8.280 nan 0.000 0.060 52 Y N -2.287 118.112 120.300 0.165 0.000 3.713 52 Y HA 0.638 5.188 4.550 -0.000 0.000 0.305 52 Y C -0.212 175.720 175.900 0.054 0.000 0.766 52 Y CA -0.346 57.790 58.100 0.061 0.000 1.178 52 Y CB -1.155 37.302 38.460 -0.006 0.000 1.223 52 Y HN 0.668 nan 8.280 nan 0.000 0.608 53 A N 1.044 123.889 122.820 0.042 0.000 2.083 53 A HA 0.763 5.083 4.320 -0.000 0.000 0.210 53 A C 1.815 179.449 177.584 0.082 0.000 2.137 53 A CA 0.826 52.917 52.037 0.089 0.000 1.008 53 A CB -0.884 18.145 19.000 0.048 0.000 1.306 53 A HN 0.584 nan 8.150 nan 0.000 0.632 54 G N -1.210 107.630 108.800 0.066 0.000 2.615 54 G HA2 0.406 4.366 3.960 -0.000 0.000 0.213 54 G HA3 0.406 4.366 3.960 -0.000 0.000 0.213 54 G C 0.432 175.352 174.900 0.032 0.000 1.215 54 G CA 0.604 45.728 45.100 0.041 0.000 0.843 54 G HN 0.695 nan 8.290 nan 0.000 0.571 55 R N -1.098 119.413 120.500 0.018 0.000 7.363 55 R HA -0.019 4.321 4.340 -0.000 0.000 0.261 55 R C -0.360 175.931 176.300 -0.015 0.000 0.794 55 R CA -0.011 56.096 56.100 0.011 0.000 1.826 55 R CB -0.388 29.922 30.300 0.017 0.000 1.258 55 R HN 0.463 nan 8.270 nan 0.000 0.877 56 K N 2.134 122.515 120.400 -0.031 0.000 3.332 56 K HA 0.403 4.723 4.320 -0.000 0.000 0.254 56 K C 1.099 177.677 176.600 -0.037 0.000 1.304 56 K CA 0.654 56.910 56.287 -0.051 0.000 1.215 56 K CB -0.837 31.602 32.500 -0.102 0.000 2.064 56 K HN 0.238 nan 8.250 nan 0.000 0.423 57 V N -0.890 118.998 119.914 -0.043 0.000 5.409 57 V HA 0.458 4.578 4.120 -0.000 0.000 0.160 57 V C 0.151 176.240 176.094 -0.008 0.000 1.399 57 V CA -0.473 61.812 62.300 -0.026 0.000 1.277 57 V CB -0.646 31.157 31.823 -0.034 0.000 1.731 57 V HN 0.158 nan 8.190 nan 0.000 0.376 58 L N 0.955 122.177 121.223 -0.002 0.000 2.301 58 L HA 0.779 5.119 4.340 -0.000 0.000 0.264 58 L C -0.460 176.428 176.870 0.029 0.000 1.016 58 L CA -0.227 54.622 54.840 0.014 0.000 0.821 58 L CB 1.603 43.669 42.059 0.012 0.000 1.346 58 L HN 0.977 nan 8.230 nan 0.000 0.429 59 E N -0.423 119.802 120.200 0.042 0.000 2.433 59 E HA 0.885 5.235 4.350 -0.000 0.000 0.278 59 E C -1.795 174.836 176.600 0.052 0.000 0.976 59 E CA -0.812 55.624 56.400 0.061 0.000 0.793 59 E CB 2.363 32.117 29.700 0.091 0.000 1.311 59 E HN 0.204 nan 8.360 nan 0.000 0.460 60 V N 0.000 119.947 119.914 0.056 0.000 0.000 60 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 60 V CA 0.000 62.326 62.300 0.043 0.000 0.000 60 V CB 0.000 31.843 31.823 0.032 0.000 0.000 60 V HN 0.000 nan 8.190 nan 0.000 0.000