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 3abl_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 7 P HA 0.172 nan 4.420 nan 0.000 0.255 7 P C -0.416 176.859 177.300 -0.041 0.000 1.151 7 P CA 0.713 63.789 63.100 -0.040 0.000 0.767 7 P CB 0.070 31.726 31.700 -0.073 0.000 0.736 8 D N 1.696 122.084 120.400 -0.020 0.000 2.507 8 D HA 0.022 4.662 4.640 -0.000 0.000 0.280 8 D C 0.989 177.258 176.300 -0.053 0.000 1.219 8 D CA -0.611 53.385 54.000 -0.006 0.000 1.085 8 D CB -0.185 40.637 40.800 0.038 0.000 1.134 8 D HN 0.224 nan 8.370 nan 0.000 0.583 9 F N 0.076 119.895 119.950 -0.219 0.000 2.134 9 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 9 F C 2.313 178.014 175.800 -0.166 0.000 1.097 9 F CA 1.740 59.627 58.000 -0.188 0.000 1.264 9 F CB -0.110 38.711 39.000 -0.300 0.000 1.001 9 F HN 0.262 nan 8.300 nan 0.000 0.479 10 H N -0.299 118.913 119.070 0.235 0.000 2.357 10 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 10 H C 1.812 177.122 175.328 -0.029 0.000 1.082 10 H CA 1.458 57.587 56.048 0.135 0.000 1.342 10 H CB -0.788 29.071 29.762 0.161 0.000 1.389 10 H HN 0.314 nan 8.280 nan 0.000 0.511 11 D N 1.392 121.807 120.400 0.024 0.000 2.097 11 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 11 D C 2.105 178.290 176.300 -0.192 0.000 0.989 11 D CA 1.113 55.078 54.000 -0.058 0.000 0.827 11 D CB -0.016 40.752 40.800 -0.053 0.000 0.966 11 D HN 0.401 nan 8.370 nan 0.000 0.456 12 K N -0.392 119.783 120.400 -0.375 0.000 2.031 12 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 12 K C 1.709 177.848 176.600 -0.769 0.000 1.049 12 K CA 0.988 56.864 56.287 -0.685 0.000 0.939 12 K CB -0.123 31.721 32.500 -1.093 0.000 0.717 12 K HN 0.220 nan 8.250 nan 0.000 0.438 13 Y N -0.190 119.858 120.300 -0.420 0.000 2.467 13 Y HA 0.250 4.800 4.550 -0.000 0.000 0.250 13 Y C 2.068 177.853 175.900 -0.192 0.000 1.155 13 Y CA -0.241 57.611 58.100 -0.413 0.000 1.249 13 Y CB -0.126 37.854 38.460 -0.799 0.000 1.146 13 Y HN 0.081 nan 8.280 nan 0.000 0.524 14 G N 0.940 109.750 108.800 0.016 0.000 2.453 14 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.215 14 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.215 14 G C 1.566 176.515 174.900 0.082 0.000 1.201 14 G CA 1.176 46.345 45.100 0.116 0.000 0.784 14 G HN 0.261 nan 8.290 nan 0.000 0.545 15 N N 1.406 120.131 118.700 0.042 0.000 2.091 15 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 15 N C 2.342 177.879 175.510 0.047 0.000 1.021 15 N CA 1.627 54.698 53.050 0.035 0.000 0.862 15 N CB -0.570 37.924 38.487 0.012 0.000 1.018 15 N HN 0.360 nan 8.380 nan 0.000 0.429 16 A N 0.405 123.258 122.820 0.054 0.000 1.898 16 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 16 A C 2.517 180.144 177.584 0.071 0.000 1.183 16 A CA 0.958 53.031 52.037 0.060 0.000 0.622 16 A CB -0.670 18.373 19.000 0.072 0.000 0.824 16 A HN 0.086 nan 8.150 nan 0.000 0.444 17 V N -0.011 119.959 119.914 0.093 0.000 2.255 17 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 17 V C 2.507 178.660 176.094 0.098 0.000 1.051 17 V CA 2.151 64.517 62.300 0.109 0.000 1.018 17 V CB -0.886 31.039 31.823 0.170 0.000 0.641 17 V HN 0.585 nan 8.190 nan 0.000 0.445 18 L N 0.577 121.855 121.223 0.091 0.000 2.012 18 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 18 L C 2.396 179.309 176.870 0.071 0.000 1.073 18 L CA 2.580 57.465 54.840 0.076 0.000 0.748 18 L CB -0.937 41.159 42.059 0.062 0.000 0.891 18 L HN 0.250 nan 8.230 nan 0.000 0.431 19 A N -2.063 120.795 122.820 0.063 0.000 1.897 19 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 19 A C 2.383 180.011 177.584 0.073 0.000 1.181 19 A CA 1.651 53.723 52.037 0.058 0.000 0.620 19 A CB -0.883 18.144 19.000 0.046 0.000 0.821 19 A HN 0.483 nan 8.150 nan 0.000 0.443 20 S N -0.269 115.476 115.700 0.075 0.000 2.348 20 S HA -0.072 4.398 4.470 -0.000 0.000 0.221 20 S C 2.132 176.813 174.600 0.134 0.000 1.033 20 S CA 1.300 59.553 58.200 0.089 0.000 1.010 20 S CB -0.826 62.408 63.200 0.058 0.000 0.891 20 S HN 0.764 nan 8.310 nan 0.000 0.442 21 G N 1.462 110.337 108.800 0.126 0.000 2.529 21 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 21 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 21 G C 1.589 176.603 174.900 0.190 0.000 1.177 21 G CA 1.239 46.441 45.100 0.171 0.000 0.773 21 G HN 0.611 nan 8.290 nan 0.000 0.573 22 A N -0.402 122.494 122.820 0.126 0.000 1.933 22 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 22 A C 2.523 180.170 177.584 0.105 0.000 1.175 22 A CA 2.515 54.610 52.037 0.096 0.000 0.628 22 A CB -0.820 18.217 19.000 0.061 0.000 0.814 22 A HN 0.343 nan 8.150 nan 0.000 0.444 23 T N -1.146 113.483 114.554 0.124 0.000 2.732 23 T HA -0.049 4.301 4.350 -0.000 0.000 0.261 23 T C 1.601 176.402 174.700 0.168 0.000 1.040 23 T CA 1.381 63.555 62.100 0.122 0.000 1.145 23 T CB -0.379 68.555 68.868 0.108 0.000 0.866 23 T HN 0.474 nan 8.240 nan 0.000 0.427 24 F N 1.485 121.473 119.950 0.064 0.000 2.065 24 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 24 F C 2.687 178.561 175.800 0.124 0.000 1.112 24 F CA 1.216 59.260 58.000 0.073 0.000 1.212 24 F CB -1.081 37.957 39.000 0.063 0.000 0.975 24 F HN 0.246 nan 8.300 nan 0.000 0.476 25 C N -0.123 119.232 119.300 0.092 0.000 2.393 25 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 25 C C 2.821 177.877 174.990 0.109 0.000 1.215 25 C CA 1.708 60.772 59.018 0.077 0.000 1.743 25 C CB -1.380 26.450 27.740 0.149 0.000 2.044 25 C HN 0.428 nan 8.230 nan 0.000 0.464 26 V N 1.193 121.150 119.914 0.071 0.000 2.427 26 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 26 V C 2.813 178.959 176.094 0.086 0.000 1.051 26 V CA 2.155 64.500 62.300 0.075 0.000 1.048 26 V CB -1.172 30.678 31.823 0.045 0.000 0.666 26 V HN 0.716 nan 8.190 nan 0.000 0.456 27 A N -0.605 122.232 122.820 0.028 0.000 1.873 27 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 27 A C 2.442 180.026 177.584 0.000 0.000 1.186 27 A CA 1.995 54.042 52.037 0.017 0.000 0.616 27 A CB -0.723 18.276 19.000 -0.001 0.000 0.823 27 A HN 0.338 nan 8.150 nan 0.000 0.442 28 V N -1.654 118.169 119.914 -0.152 0.000 2.453 28 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 28 V C 2.081 178.129 176.094 -0.077 0.000 1.048 28 V CA 1.823 63.995 62.300 -0.214 0.000 1.049 28 V CB -0.611 30.867 31.823 -0.575 0.000 0.672 28 V HN 0.735 nan 8.190 nan 0.000 0.457 29 W N -0.439 120.819 121.300 -0.070 0.000 2.388 29 W HA -0.044 4.616 4.660 -0.000 0.000 0.294 29 W C 2.464 179.008 176.519 0.042 0.000 1.212 29 W CA 1.735 59.081 57.345 0.003 0.000 1.271 29 W CB -0.668 28.785 29.460 -0.013 0.000 1.126 29 W HN 0.049 nan 8.180 nan 0.000 0.535 30 V N -0.377 119.676 119.914 0.232 0.000 2.295 30 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 30 V C 1.867 178.046 176.094 0.143 0.000 1.049 30 V CA 2.093 64.487 62.300 0.156 0.000 1.024 30 V CB -1.117 30.773 31.823 0.112 0.000 0.648 30 V HN 0.263 nan 8.190 nan 0.000 0.447 31 Y N -0.157 120.158 120.300 0.024 0.000 2.089 31 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 31 Y C 2.658 178.564 175.900 0.010 0.000 1.139 31 Y CA 2.476 60.578 58.100 0.004 0.000 1.123 31 Y CB -0.234 38.207 38.460 -0.031 0.000 0.980 31 Y HN 0.131 nan 8.280 nan 0.000 0.493 32 M N 0.089 119.715 119.600 0.044 0.000 2.103 32 M HA -0.322 4.158 4.480 -0.000 0.000 0.255 32 M C 2.135 178.456 176.300 0.036 0.000 1.074 32 M CA 2.475 57.740 55.300 -0.058 0.000 1.090 32 M CB -0.493 32.021 32.600 -0.144 0.000 1.325 32 M HN 0.497 nan 8.290 nan 0.000 0.403 33 A N -1.108 121.821 122.820 0.181 0.000 2.067 33 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 33 A C 1.827 179.606 177.584 0.324 0.000 1.156 33 A CA 1.814 54.095 52.037 0.406 0.000 0.683 33 A CB -0.604 18.566 19.000 0.284 0.000 0.808 33 A HN 0.731 nan 8.150 nan 0.000 0.455 34 T N -5.919 108.687 114.554 0.087 0.000 2.986 34 T HA 0.158 4.508 4.350 -0.000 0.000 0.264 34 T C 0.963 175.628 174.700 -0.059 0.000 0.964 34 T CA 0.038 62.165 62.100 0.045 0.000 0.895 34 T CB 0.243 69.122 68.868 0.018 0.000 1.163 34 T HN 0.205 nan 8.240 nan 0.000 0.517 35 Q N 0.996 120.660 119.800 -0.226 0.000 2.139 35 Q HA 0.446 4.786 4.340 -0.000 0.000 0.219 35 Q C 1.223 177.007 176.000 -0.360 0.000 0.805 35 Q CA 0.079 55.677 55.803 -0.341 0.000 1.024 35 Q CB 1.105 29.465 28.738 -0.630 0.000 1.163 35 Q HN 0.852 nan 8.270 nan 0.000 0.485 36 I N -4.755 115.658 120.570 -0.263 0.000 4.160 36 I HA 0.489 4.659 4.170 -0.000 0.000 0.325 36 I C 0.583 176.626 176.117 -0.124 0.000 1.455 36 I CA 0.166 61.346 61.300 -0.200 0.000 1.142 36 I CB 0.759 38.631 38.000 -0.213 0.000 1.262 36 I HN 0.073 nan 8.210 nan 0.000 0.483 37 G N 2.716 111.457 108.800 -0.098 0.000 2.171 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.238 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.238 37 G C -0.052 174.778 174.900 -0.117 0.000 1.039 37 G CA 0.061 45.114 45.100 -0.079 0.000 0.759 37 G HN 0.490 nan 8.290 nan 0.000 0.501 38 I N 0.405 120.877 120.570 -0.162 0.000 2.529 38 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 38 I C 0.646 176.550 176.117 -0.355 0.000 1.082 38 I CA -0.282 60.821 61.300 -0.327 0.000 1.406 38 I CB 1.176 38.868 38.000 -0.513 0.000 1.405 38 I HN 0.239 nan 8.210 nan 0.000 0.548 39 E N 5.652 125.644 120.200 -0.347 0.000 2.081 39 E HA 0.128 4.478 4.350 -0.000 0.000 0.276 39 E C -0.299 176.152 176.600 -0.248 0.000 0.950 39 E CA -0.255 56.023 56.400 -0.203 0.000 0.776 39 E CB 0.516 30.153 29.700 -0.106 0.000 1.094 39 E HN 0.391 nan 8.360 nan 0.000 0.402 40 W N 3.234 124.529 121.300 -0.008 0.000 2.658 40 W HA 0.123 4.783 4.660 0.000 0.000 0.263 40 W C 0.417 176.935 176.519 -0.002 0.000 1.274 40 W CA 0.053 57.397 57.345 -0.001 0.000 1.343 40 W CB 0.031 29.492 29.460 0.002 0.000 1.106 40 W HN 0.617 nan 8.180 nan 0.000 0.615 41 N N 0.508 119.312 118.700 0.173 0.000 2.671 41 N HA -0.137 4.603 4.740 -0.000 0.000 0.261 41 N C -2.278 173.298 175.510 0.110 0.000 1.053 41 N CA 0.533 53.647 53.050 0.106 0.000 0.732 41 N CB -0.669 37.855 38.487 0.062 0.000 0.887 41 N HN 0.033 nan 8.380 nan 0.000 0.546 42 P HA 0.183 nan 4.420 nan 0.000 0.277 42 P C -0.182 177.145 177.300 0.044 0.000 1.271 42 P CA -0.506 62.638 63.100 0.073 0.000 0.795 42 P CB 0.747 32.481 31.700 0.056 0.000 1.101 43 S N 0.583 116.300 115.700 0.028 0.000 2.552 43 S HA 0.084 4.554 4.470 -0.000 0.000 0.289 43 S C -1.427 173.183 174.600 0.016 0.000 1.304 43 S CA -0.920 57.291 58.200 0.018 0.000 1.063 43 S CB -0.361 62.846 63.200 0.010 0.000 0.848 43 S HN 0.245 nan 8.310 nan 0.000 0.499 44 P HA 0.040 nan 4.420 nan 0.000 0.229 44 P C -0.062 177.244 177.300 0.011 0.000 1.160 44 P CA 0.110 63.218 63.100 0.013 0.000 0.777 44 P CB -0.073 31.633 31.700 0.010 0.000 0.814 45 V N 0.948 120.867 119.914 0.008 0.000 2.557 45 V HA 0.152 4.272 4.120 -0.000 0.000 0.301 45 V C 1.823 177.921 176.094 0.006 0.000 1.026 45 V CA 1.675 63.979 62.300 0.006 0.000 1.137 45 V CB -0.817 31.009 31.823 0.004 0.000 0.917 45 V HN 0.540 nan 8.190 nan 0.000 0.484 46 G N 5.072 113.876 108.800 0.007 0.000 2.175 46 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.265 46 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.265 46 G C 0.823 175.727 174.900 0.007 0.000 0.979 46 G CA 1.110 46.214 45.100 0.006 0.000 0.663 46 G HN 0.977 nan 8.290 nan 0.000 0.533 47 R N -1.819 118.687 120.500 0.009 0.000 2.383 47 R HA 0.582 4.922 4.340 -0.000 0.000 0.205 47 R C 0.570 176.878 176.300 0.014 0.000 0.875 47 R CA 0.437 56.543 56.100 0.011 0.000 1.039 47 R CB 0.400 30.706 30.300 0.010 0.000 1.267 47 R HN 0.370 nan 8.270 nan 0.000 0.635 48 V N 2.221 122.145 119.914 0.016 0.000 2.427 48 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 48 V C -0.450 175.657 176.094 0.021 0.000 1.034 48 V CA -0.597 61.714 62.300 0.019 0.000 0.893 48 V CB 1.790 33.625 31.823 0.019 0.000 0.982 48 V HN 0.294 nan 8.190 nan 0.000 0.452 49 T N 7.176 121.744 114.554 0.023 0.000 2.729 49 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 49 T C -2.207 172.515 174.700 0.035 0.000 0.928 49 T CA -0.671 61.444 62.100 0.026 0.000 1.045 49 T CB 0.789 69.671 68.868 0.023 0.000 0.902 49 T HN 0.496 nan 8.240 nan 0.000 0.500 50 P HA 0.240 nan 4.420 nan 0.000 0.268 50 P C -0.211 177.133 177.300 0.074 0.000 1.205 50 P CA -0.245 62.893 63.100 0.063 0.000 0.771 50 P CB 0.600 32.342 31.700 0.069 0.000 0.858 51 K N 2.060 122.521 120.400 0.101 0.000 2.324 51 K HA 0.183 4.503 4.320 -0.000 0.000 0.253 51 K C -0.427 176.262 176.600 0.148 0.000 0.932 51 K CA -0.805 55.539 56.287 0.096 0.000 0.799 51 K CB 1.300 33.849 32.500 0.082 0.000 1.154 51 K HN 0.372 nan 8.250 nan 0.000 0.425 52 E N 3.564 123.809 120.200 0.076 0.000 3.025 52 E HA -0.199 4.151 4.350 -0.000 0.000 0.248 52 E C 0.528 177.167 176.600 0.064 0.000 0.938 52 E CA 0.688 57.089 56.400 0.001 0.000 0.958 52 E CB 0.006 29.674 29.700 -0.054 0.000 0.898 52 E HN 0.639 nan 8.360 nan 0.000 0.537 53 W N 4.026 125.327 121.300 0.002 0.000 2.866 53 W HA 0.130 4.790 4.660 -0.000 0.000 0.258 53 W C 0.811 177.330 176.519 0.001 0.000 1.183 53 W CA -0.397 56.949 57.345 0.001 0.000 1.451 53 W CB -0.216 29.245 29.460 0.002 0.000 0.959 53 W HN 0.265 nan 8.180 nan 0.000 0.622 54 R N 0.000 120.053 120.500 -0.745 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.677 56.100 -0.705 0.000 0.921 54 R CB 0.000 29.490 30.300 -1.349 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535