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 1csb_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGSCGSCW AFGAVEAISD RIcIHTN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.857 176.870 -0.021 0.000 1.165 1 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 1 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 2 P HA 0.254 nan 4.420 nan 0.000 0.272 2 P C 0.279 177.598 177.300 0.032 0.000 1.223 2 P CA -0.437 62.675 63.100 0.019 0.000 0.784 2 P CB 1.284 33.015 31.700 0.052 0.000 0.923 3 A N 1.556 124.396 122.820 0.033 0.000 2.121 3 A HA 0.083 4.404 4.320 0.002 0.000 0.218 3 A C 0.781 178.396 177.584 0.053 0.000 1.154 3 A CA 0.754 52.811 52.037 0.034 0.000 0.679 3 A CB -0.287 18.727 19.000 0.023 0.000 0.795 3 A HN 0.628 nan 8.150 nan 0.000 0.458 4 S N -2.105 113.640 115.700 0.075 0.000 2.546 4 S HA 0.724 5.195 4.470 0.002 0.000 0.274 4 S C -1.234 173.480 174.600 0.189 0.000 1.121 4 S CA -0.491 57.768 58.200 0.098 0.000 0.887 4 S CB 1.666 64.897 63.200 0.051 0.000 1.094 4 S HN 0.393 nan 8.310 nan 0.000 0.474 5 F N 1.708 121.654 119.950 -0.006 0.000 2.650 5 F HA 0.585 5.113 4.527 0.001 0.000 0.310 5 F C -2.114 173.691 175.800 0.009 0.000 1.112 5 F CA -0.486 57.506 58.000 -0.013 0.000 0.986 5 F CB 1.814 40.813 39.000 -0.002 0.000 1.285 5 F HN 0.622 nan 8.300 nan 0.000 0.440 6 D N 3.670 123.701 120.400 -0.615 0.000 2.616 6 D HA 0.427 5.068 4.640 0.002 0.000 0.238 6 D C 0.107 176.024 176.300 -0.638 0.000 1.354 6 D CA 0.127 53.898 54.000 -0.381 0.000 0.970 6 D CB 1.974 42.649 40.800 -0.208 0.000 1.369 6 D HN 0.713 nan 8.370 nan 0.000 0.585 7 A N 4.162 126.762 122.820 -0.367 0.000 2.076 7 A HA -0.155 4.167 4.320 0.002 0.000 0.220 7 A C 1.908 179.531 177.584 0.065 0.000 1.160 7 A CA 1.067 53.089 52.037 -0.025 0.000 0.653 7 A CB -0.203 19.033 19.000 0.393 0.000 0.801 7 A HN 0.640 nan 8.150 nan 0.000 0.455 8 R N -0.764 119.717 120.500 -0.030 0.000 2.148 8 R HA -0.104 4.237 4.340 0.002 0.000 0.227 8 R C 1.854 178.125 176.300 -0.047 0.000 1.103 8 R CA 1.557 57.656 56.100 -0.002 0.000 0.983 8 R CB -0.127 30.163 30.300 -0.017 0.000 0.874 8 R HN 0.652 nan 8.270 nan 0.000 0.451 9 E N -0.238 119.869 120.200 -0.156 0.000 2.127 9 E HA -0.115 4.236 4.350 0.002 0.000 0.191 9 E C 1.838 178.284 176.600 -0.256 0.000 0.964 9 E CA 0.323 56.613 56.400 -0.182 0.000 0.832 9 E CB 0.188 29.764 29.700 -0.208 0.000 0.790 9 E HN 0.017 nan 8.360 nan 0.000 0.465 10 Q N -0.315 119.206 119.800 -0.465 0.000 2.170 10 Q HA -0.122 4.219 4.340 0.002 0.000 0.203 10 Q C -0.315 175.271 176.000 -0.689 0.000 0.976 10 Q CA 1.088 56.462 55.803 -0.714 0.000 0.858 10 Q CB 0.226 28.240 28.738 -1.207 0.000 0.907 10 Q HN 0.270 nan 8.270 nan 0.000 0.433 11 W N 0.483 121.746 121.300 -0.061 0.000 1.890 11 W HA 0.295 4.955 4.660 0.001 0.000 0.293 11 W C -2.036 174.462 176.519 -0.035 0.000 0.895 11 W CA -1.537 55.790 57.345 -0.030 0.000 1.968 11 W CB 0.970 30.422 29.460 -0.012 0.000 2.198 11 W HN 0.126 nan 8.180 nan 0.000 0.401 12 P HA -0.227 nan 4.420 nan 0.000 0.223 12 P C 1.529 178.872 177.300 0.073 0.000 1.151 12 P CA 1.582 64.720 63.100 0.064 0.000 0.787 12 P CB 0.177 31.889 31.700 0.020 0.000 0.788 13 Q N -0.432 119.427 119.800 0.099 0.000 2.515 13 Q HA -0.042 4.299 4.340 0.002 0.000 0.212 13 Q C 0.011 176.051 176.000 0.066 0.000 0.970 13 Q CA 0.644 56.492 55.803 0.076 0.000 0.941 13 Q CB -0.942 27.847 28.738 0.085 0.000 0.998 13 Q HN 0.189 nan 8.270 nan 0.000 0.518 14 c N 2.890 121.539 118.600 0.082 0.000 2.317 14 c HA 0.358 4.930 4.570 0.002 0.000 0.306 14 c C -1.525 172.587 174.090 0.037 0.000 1.087 14 c CA -1.256 55.099 56.329 0.043 0.000 1.529 14 c CB 0.804 43.325 42.510 0.019 0.000 1.880 14 c HN 0.251 nan 8.230 nan 0.000 0.417 15 P HA -0.170 nan 4.420 nan 0.000 0.216 15 P C 1.843 179.151 177.300 0.012 0.000 1.150 15 P CA 1.954 65.065 63.100 0.017 0.000 0.843 15 P CB -0.019 31.687 31.700 0.010 0.000 0.787 16 T N -2.759 111.797 114.554 0.003 0.000 2.849 16 T HA -0.159 4.192 4.350 0.002 0.000 0.270 16 T C 1.744 176.447 174.700 0.005 0.000 1.066 16 T CA 1.047 63.145 62.100 -0.003 0.000 1.130 16 T CB -1.360 67.496 68.868 -0.019 0.000 0.864 16 T HN 0.077 nan 8.240 nan 0.000 0.481 17 I N 1.946 122.525 120.570 0.015 0.000 2.361 17 I HA -0.157 4.014 4.170 0.002 0.000 0.251 17 I C 2.695 178.830 176.117 0.030 0.000 1.133 17 I CA 1.802 63.120 61.300 0.030 0.000 1.413 17 I CB -0.423 37.614 38.000 0.063 0.000 1.073 17 I HN 0.462 nan 8.210 nan 0.000 0.424 18 K N 1.354 121.769 120.400 0.025 0.000 2.365 18 K HA 0.057 4.379 4.320 0.002 0.000 0.197 18 K C 0.482 177.092 176.600 0.018 0.000 1.042 18 K CA 0.293 56.592 56.287 0.020 0.000 0.987 18 K CB -0.026 32.483 32.500 0.015 0.000 0.779 18 K HN 0.236 nan 8.250 nan 0.000 0.484 19 E N 1.491 121.702 120.200 0.017 0.000 2.324 19 E HA 0.073 4.424 4.350 0.002 0.000 0.271 19 E C -0.525 176.092 176.600 0.028 0.000 1.028 19 E CA -0.236 56.175 56.400 0.018 0.000 0.890 19 E CB 0.775 30.483 29.700 0.012 0.000 1.004 19 E HN 0.178 nan 8.360 nan 0.000 0.431 20 I N 3.770 124.359 120.570 0.032 0.000 2.412 20 I HA 0.293 4.464 4.170 0.002 0.000 0.296 20 I C 0.637 176.790 176.117 0.060 0.000 0.987 20 I CA -0.408 60.917 61.300 0.043 0.000 1.180 20 I CB 1.315 39.332 38.000 0.029 0.000 1.340 20 I HN 0.424 nan 8.210 nan 0.000 0.455 21 R N 2.835 123.398 120.500 0.104 0.000 2.810 21 R HA 0.537 4.878 4.340 0.002 0.000 0.245 21 R C -0.954 175.390 176.300 0.072 0.000 1.168 21 R CA -0.920 55.276 56.100 0.161 0.000 1.096 21 R CB 1.296 31.814 30.300 0.363 0.000 1.259 21 R HN 0.426 nan 8.270 nan 0.000 0.518 22 D N 0.817 121.240 120.400 0.039 0.000 2.542 22 D HA 0.028 4.669 4.640 0.002 0.000 0.252 22 D C 0.383 176.464 176.300 -0.364 0.000 1.222 22 D CA -0.327 53.590 54.000 -0.138 0.000 0.895 22 D CB 1.585 42.348 40.800 -0.062 0.000 1.207 22 D HN 0.594 nan 8.370 nan 0.000 0.558 23 Q N 2.874 122.233 119.800 -0.736 0.000 2.297 23 Q HA 0.145 4.486 4.340 0.002 0.000 0.204 23 Q C 1.033 176.795 176.000 -0.396 0.000 0.962 23 Q CA 0.757 55.960 55.803 -1.001 0.000 0.879 23 Q CB 0.026 28.163 28.738 -1.002 0.000 0.947 23 Q HN 0.567 nan 8.270 nan 0.000 0.462 24 G N 0.976 109.629 108.800 -0.245 0.000 2.593 24 G HA2 -0.261 3.701 3.960 0.002 0.000 0.237 24 G HA3 -0.261 3.701 3.960 0.002 0.000 0.237 24 G C -0.542 174.293 174.900 -0.108 0.000 1.312 24 G CA -0.131 44.892 45.100 -0.129 0.000 0.896 24 G HN 0.341 nan 8.290 nan 0.000 0.574 25 S N 0.002 115.663 115.700 -0.064 0.000 3.869 25 S HA 0.488 4.959 4.470 0.002 0.000 0.241 25 S C -0.028 174.552 174.600 -0.033 0.000 1.363 25 S CA 0.457 58.631 58.200 -0.044 0.000 0.894 25 S CB -0.185 62.999 63.200 -0.026 0.000 1.519 25 S HN 1.646 nan 8.310 nan 0.000 0.470 26 C N 1.226 120.499 119.300 -0.046 0.000 3.146 26 C HA 0.606 5.067 4.460 0.002 0.000 0.405 26 C C 0.743 175.721 174.990 -0.020 0.000 1.012 26 C CA -0.679 58.328 59.018 -0.018 0.000 1.217 26 C CB 0.404 28.133 27.740 -0.018 0.000 1.599 26 C HN 0.716 nan 8.230 nan 0.000 0.567 27 G N 3.627 112.453 108.800 0.044 0.000 3.401 27 G HA2 0.318 4.280 3.960 0.002 0.000 0.251 27 G HA3 0.318 4.280 3.960 0.002 0.000 0.251 27 G C 0.835 175.835 174.900 0.166 0.000 0.960 27 G CA 0.505 45.658 45.100 0.088 0.000 1.900 27 G HN 1.383 nan 8.290 nan 0.000 0.645 28 S N -1.107 114.598 115.700 0.010 0.000 2.572 28 S HA -0.076 4.395 4.470 0.002 0.000 0.228 28 S C 2.244 176.704 174.600 -0.234 0.000 0.963 28 S CA 0.277 58.366 58.200 -0.184 0.000 0.939 28 S CB -0.790 62.338 63.200 -0.120 0.000 0.804 28 S HN 0.811 nan 8.310 nan 0.000 0.480 29 C N 1.687 120.953 119.300 -0.056 0.000 2.398 29 C HA -0.113 4.348 4.460 0.002 0.000 0.282 29 C C 2.622 177.666 174.990 0.089 0.000 1.275 29 C CA 0.568 59.595 59.018 0.015 0.000 1.797 29 C CB -2.100 25.666 27.740 0.043 0.000 1.991 29 C HN 0.879 nan 8.230 nan 0.000 0.505 30 W N 1.919 123.280 121.300 0.101 0.000 2.374 30 W HA 0.086 4.748 4.660 0.002 0.000 0.288 30 W C 2.081 178.652 176.519 0.087 0.000 1.218 30 W CA 1.286 58.678 57.345 0.078 0.000 1.245 30 W CB -1.308 28.183 29.460 0.052 0.000 1.126 30 W HN 0.491 nan 8.180 nan 0.000 0.545 31 A N -0.077 122.329 122.820 -0.689 0.000 2.030 31 A HA 0.103 4.424 4.320 0.002 0.000 0.215 31 A C 1.751 179.139 177.584 -0.327 0.000 1.164 31 A CA 0.430 52.056 52.037 -0.685 0.000 0.697 31 A CB -1.041 17.193 19.000 -1.277 0.000 0.827 31 A HN 0.133 nan 8.150 nan 0.000 0.457 32 F N 0.660 120.431 119.950 -0.298 0.000 2.084 32 F HA 0.017 4.546 4.527 0.003 0.000 0.296 32 F C 2.674 178.421 175.800 -0.088 0.000 1.111 32 F CA 1.366 59.268 58.000 -0.165 0.000 1.224 32 F CB -0.966 37.951 39.000 -0.137 0.000 0.991 32 F HN 0.270 nan 8.300 nan 0.000 0.471 33 G N -0.527 108.336 108.800 0.106 0.000 2.469 33 G HA2 -0.261 3.701 3.960 0.002 0.000 0.220 33 G HA3 -0.261 3.701 3.960 0.002 0.000 0.220 33 G C 1.838 176.752 174.900 0.023 0.000 1.136 33 G CA 1.066 46.207 45.100 0.069 0.000 0.759 33 G HN 0.497 nan 8.290 nan 0.000 0.562 34 A N 0.574 123.397 122.820 0.004 0.000 1.841 34 A HA 0.056 4.378 4.320 0.002 0.000 0.214 34 A C 2.717 180.262 177.584 -0.065 0.000 1.195 34 A CA 2.694 54.724 52.037 -0.013 0.000 0.611 34 A CB -1.003 18.008 19.000 0.018 0.000 0.835 34 A HN 0.916 nan 8.150 nan 0.000 0.443 35 V N -1.713 118.116 119.914 -0.140 0.000 2.720 35 V HA -0.211 3.910 4.120 0.002 0.000 0.256 35 V C 1.810 177.825 176.094 -0.132 0.000 1.082 35 V CA 2.323 64.524 62.300 -0.165 0.000 1.101 35 V CB -1.070 30.591 31.823 -0.269 0.000 0.693 35 V HN 0.611 nan 8.190 nan 0.000 0.479 36 E N 1.643 121.777 120.200 -0.109 0.000 2.028 36 E HA 0.005 4.356 4.350 0.002 0.000 0.190 36 E C 2.404 178.980 176.600 -0.040 0.000 0.984 36 E CA 1.283 57.646 56.400 -0.062 0.000 0.800 36 E CB -0.435 29.255 29.700 -0.017 0.000 0.758 36 E HN 0.665 nan 8.360 nan 0.000 0.448 37 A N 0.917 123.721 122.820 -0.027 0.000 2.015 37 A HA -0.112 4.209 4.320 0.002 0.000 0.219 37 A C 2.097 179.658 177.584 -0.039 0.000 1.163 37 A CA 0.877 52.903 52.037 -0.020 0.000 0.646 37 A CB -0.464 18.536 19.000 -0.000 0.000 0.806 37 A HN 0.143 nan 8.150 nan 0.000 0.448 38 I N -0.808 119.733 120.570 -0.049 0.000 2.500 38 I HA -0.134 4.037 4.170 0.002 0.000 0.252 38 I C 2.490 178.572 176.117 -0.060 0.000 1.142 38 I CA 0.943 62.209 61.300 -0.056 0.000 1.451 38 I CB -0.113 37.851 38.000 -0.059 0.000 1.093 38 I HN 0.201 nan 8.210 nan 0.000 0.430 39 S N 0.636 116.299 115.700 -0.062 0.000 2.355 39 S HA -0.167 4.305 4.470 0.002 0.000 0.222 39 S C 1.516 176.081 174.600 -0.059 0.000 1.031 39 S CA 1.362 59.527 58.200 -0.059 0.000 0.993 39 S CB -0.279 62.885 63.200 -0.060 0.000 0.859 39 S HN 0.412 nan 8.310 nan 0.000 0.453 40 D N 1.496 121.857 120.400 -0.064 0.000 2.087 40 D HA -0.102 4.539 4.640 0.002 0.000 0.192 40 D C 2.102 178.323 176.300 -0.132 0.000 0.993 40 D CA 1.140 55.082 54.000 -0.095 0.000 0.828 40 D CB -0.380 40.366 40.800 -0.090 0.000 0.968 40 D HN 0.290 nan 8.370 nan 0.000 0.448 41 R N 0.155 120.600 120.500 -0.091 0.000 2.127 41 R HA -0.064 4.278 4.340 0.002 0.000 0.238 41 R C 2.526 178.865 176.300 0.064 0.000 1.134 41 R CA 0.619 56.716 56.100 -0.005 0.000 0.975 41 R CB -0.348 29.943 30.300 -0.016 0.000 0.865 41 R HN 0.309 nan 8.270 nan 0.000 0.447 42 I N -0.200 120.361 120.570 -0.016 0.000 2.252 42 I HA -0.335 3.836 4.170 0.002 0.000 0.245 42 I C 2.803 178.915 176.117 -0.007 0.000 1.102 42 I CA 0.912 62.207 61.300 -0.009 0.000 1.385 42 I CB -0.378 37.604 38.000 -0.030 0.000 1.064 42 I HN 0.297 nan 8.210 nan 0.000 0.414 43 c N 1.421 119.993 118.600 -0.046 0.000 2.476 43 c HA -0.089 4.482 4.570 0.002 0.000 0.278 43 c C 2.766 176.791 174.090 -0.109 0.000 1.274 43 c CA 0.520 56.813 56.329 -0.060 0.000 1.713 43 c CB -0.816 41.656 42.510 -0.063 0.000 2.039 43 c HN 0.399 nan 8.230 nan 0.000 0.484 44 I N 0.149 120.573 120.570 -0.242 0.000 2.264 44 I HA -0.210 3.961 4.170 0.002 0.000 0.248 44 I C 1.669 177.560 176.117 -0.376 0.000 1.111 44 I CA 1.820 62.828 61.300 -0.486 0.000 1.382 44 I CB -0.607 36.863 38.000 -0.882 0.000 1.060 44 I HN 0.493 nan 8.210 nan 0.000 0.418 45 H N -1.343 117.647 119.070 -0.133 0.000 2.524 45 H HA 0.115 4.671 4.556 0.000 0.000 0.280 45 H C 1.107 176.414 175.328 -0.034 0.000 1.018 45 H CA 0.746 56.756 56.048 -0.063 0.000 1.165 45 H CB 0.600 30.324 29.762 -0.063 0.000 1.411 45 H HN 0.222 nan 8.280 nan 0.000 0.569 46 T N -1.977 112.595 114.554 0.030 0.000 3.652 46 T HA -0.032 4.319 4.350 0.002 0.000 0.172 46 T C -0.386 174.322 174.700 0.014 0.000 0.635 46 T CA 0.091 62.207 62.100 0.027 0.000 0.911 46 T CB -0.777 68.112 68.868 0.035 0.000 0.805 46 T HN 0.500 nan 8.240 nan 0.000 0.289 47 N N 0.000 118.704 118.700 0.007 0.000 0.000 47 N HA 0.000 4.741 4.740 0.002 0.000 0.000 47 N CA 0.000 53.053 53.050 0.005 0.000 0.000 47 N CB 0.000 38.488 38.487 0.002 0.000 0.000 47 N HN 0.000 nan 8.380 nan 0.000 0.000