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 1jb0_1_X DATA FIRST_RESID 7 DATA SEQUENCE PTYAFRTFWA VLLLAINFLV AAYYFAAAA 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.092 177.300 -0.346 0.000 1.155 7 P CA 0.000 63.017 63.100 -0.138 0.000 0.800 7 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 8 T N -0.122 114.260 114.554 -0.286 0.000 2.815 8 T HA 0.625 4.975 4.350 0.000 0.000 0.289 8 T C -0.586 173.998 174.700 -0.194 0.000 1.000 8 T CA -0.489 61.410 62.100 -0.335 0.000 0.958 8 T CB -0.393 68.392 68.868 -0.138 0.000 0.944 8 T HN 0.231 nan 8.240 nan 0.000 0.442 9 Y N 3.178 123.524 120.300 0.075 0.000 2.357 9 Y HA 0.464 5.014 4.550 0.000 0.000 0.340 9 Y C 1.558 177.527 175.900 0.114 0.000 1.260 9 Y CA 0.046 58.209 58.100 0.107 0.000 1.425 9 Y CB 0.832 39.348 38.460 0.093 0.000 1.326 9 Y HN 0.907 nan 8.280 nan 0.000 0.580 10 A N 0.842 123.857 122.820 0.325 0.000 2.836 10 A HA -0.131 4.189 4.320 0.000 0.000 0.206 10 A C 0.775 178.517 177.584 0.264 0.000 2.193 10 A CA -0.067 52.108 52.037 0.230 0.000 1.435 10 A CB -1.345 17.753 19.000 0.162 0.000 0.911 10 A HN 0.670 nan 8.150 nan 0.000 0.430 11 F N 3.137 123.200 119.950 0.188 0.000 2.084 11 F HA -0.046 4.481 4.527 0.000 0.000 0.296 11 F C 2.596 178.647 175.800 0.417 0.000 1.111 11 F CA 2.426 60.571 58.000 0.241 0.000 1.224 11 F CB -0.190 38.948 39.000 0.230 0.000 0.991 11 F HN 0.384 nan 8.300 nan 0.000 0.471 12 R N -0.056 120.697 120.500 0.423 0.000 2.066 12 R HA -0.130 4.210 4.340 0.000 0.000 0.232 12 R C 2.107 178.542 176.300 0.224 0.000 1.131 12 R CA 2.062 58.353 56.100 0.318 0.000 0.955 12 R CB -2.071 28.370 30.300 0.236 0.000 0.851 12 R HN 0.400 nan 8.270 nan 0.000 0.432 13 T N -0.701 113.963 114.554 0.184 0.000 2.737 13 T HA -0.251 4.099 4.350 0.000 0.000 0.269 13 T C 1.713 176.451 174.700 0.064 0.000 1.040 13 T CA 1.335 63.504 62.100 0.116 0.000 1.142 13 T CB -0.656 68.289 68.868 0.128 0.000 0.861 13 T HN 0.336 nan 8.240 nan 0.000 0.456 14 F N 1.164 121.041 119.950 -0.120 0.000 2.025 14 F HA -0.063 4.464 4.527 0.000 0.000 0.297 14 F C 2.088 177.677 175.800 -0.353 0.000 1.132 14 F CA 1.283 59.094 58.000 -0.315 0.000 1.191 14 F CB -0.827 37.835 39.000 -0.563 0.000 0.963 14 F HN 0.171 nan 8.300 nan 0.000 0.481 15 W N 0.497 121.759 121.300 -0.064 0.000 2.338 15 W HA -0.175 4.484 4.660 -0.000 0.000 0.304 15 W C 2.683 179.105 176.519 -0.161 0.000 1.212 15 W CA 1.786 59.034 57.345 -0.163 0.000 1.264 15 W CB -1.257 28.146 29.460 -0.095 0.000 1.142 15 W HN 0.201 nan 8.180 nan 0.000 0.512 16 A N 0.289 123.175 122.820 0.111 0.000 1.859 16 A HA -0.246 4.074 4.320 0.000 0.000 0.217 16 A C 2.054 179.625 177.584 -0.022 0.000 1.198 16 A CA 2.670 54.738 52.037 0.052 0.000 0.629 16 A CB -1.363 17.666 19.000 0.047 0.000 0.830 16 A HN 0.086 nan 8.150 nan 0.000 0.446 17 V N -0.128 119.731 119.914 -0.093 0.000 2.282 17 V HA -0.283 3.837 4.120 0.000 0.000 0.249 17 V C 2.553 178.526 176.094 -0.201 0.000 1.057 17 V CA 2.273 64.487 62.300 -0.143 0.000 1.032 17 V CB -0.909 30.800 31.823 -0.189 0.000 0.645 17 V HN 0.650 nan 8.190 nan 0.000 0.447 18 L N -0.362 120.636 121.223 -0.375 0.000 1.989 18 L HA -0.168 4.173 4.340 0.000 0.000 0.211 18 L C 2.226 179.027 176.870 -0.116 0.000 1.071 18 L CA 1.922 56.548 54.840 -0.356 0.000 0.749 18 L CB -0.755 40.941 42.059 -0.606 0.000 0.890 18 L HN 0.206 nan 8.230 nan 0.000 0.431 19 L N -1.060 120.142 121.223 -0.034 0.000 1.990 19 L HA -0.259 4.081 4.340 0.000 0.000 0.213 19 L C 2.594 179.493 176.870 0.049 0.000 1.072 19 L CA 1.534 56.395 54.840 0.036 0.000 0.755 19 L CB -0.886 41.209 42.059 0.061 0.000 0.889 19 L HN 0.405 nan 8.230 nan 0.000 0.432 20 L N 0.229 121.486 121.223 0.056 0.000 2.079 20 L HA -0.185 4.155 4.340 0.000 0.000 0.210 20 L C 2.615 179.633 176.870 0.248 0.000 1.081 20 L CA 2.032 56.959 54.840 0.145 0.000 0.752 20 L CB -0.918 41.221 42.059 0.133 0.000 0.896 20 L HN 0.184 nan 8.230 nan 0.000 0.433 21 A N -0.069 122.810 122.820 0.098 0.000 1.865 21 A HA -0.229 4.091 4.320 0.000 0.000 0.217 21 A C 2.286 179.974 177.584 0.173 0.000 1.191 21 A CA 2.248 54.335 52.037 0.083 0.000 0.623 21 A CB -0.902 18.075 19.000 -0.038 0.000 0.826 21 A HN 0.509 nan 8.150 nan 0.000 0.444 22 I N -0.233 120.401 120.570 0.107 0.000 2.264 22 I HA -0.307 3.863 4.170 0.000 0.000 0.248 22 I C 2.444 178.630 176.117 0.114 0.000 1.111 22 I CA 1.773 63.133 61.300 0.100 0.000 1.382 22 I CB -0.629 37.405 38.000 0.057 0.000 1.060 22 I HN 0.574 nan 8.210 nan 0.000 0.418 23 N N 0.751 119.514 118.700 0.106 0.000 2.149 23 N HA -0.218 4.522 4.740 0.000 0.000 0.188 23 N C 1.926 177.419 175.510 -0.029 0.000 1.019 23 N CA 1.260 54.314 53.050 0.007 0.000 0.857 23 N CB -0.020 38.439 38.487 -0.047 0.000 0.997 23 N HN 0.118 nan 8.380 nan 0.000 0.426 24 F N 0.643 120.626 119.950 0.055 0.000 2.206 24 F HA -0.032 4.495 4.527 0.000 0.000 0.298 24 F C 2.075 177.950 175.800 0.124 0.000 1.090 24 F CA 0.374 58.424 58.000 0.084 0.000 1.323 24 F CB -0.505 38.527 39.000 0.053 0.000 1.028 24 F HN 0.068 nan 8.300 nan 0.000 0.492 25 L N -0.225 121.175 121.223 0.295 0.000 2.043 25 L HA -0.203 4.137 4.340 0.000 0.000 0.212 25 L C 2.091 179.186 176.870 0.374 0.000 1.075 25 L CA 1.504 56.517 54.840 0.289 0.000 0.752 25 L CB -0.563 41.634 42.059 0.231 0.000 0.891 25 L HN -0.026 nan 8.230 nan 0.000 0.432 26 V N -0.446 119.608 119.914 0.234 0.000 2.407 26 V HA -0.153 3.967 4.120 0.000 0.000 0.245 26 V C 2.715 178.944 176.094 0.225 0.000 1.041 26 V CA 1.338 63.756 62.300 0.196 0.000 1.040 26 V CB -1.148 30.704 31.823 0.049 0.000 0.671 26 V HN 0.568 nan 8.190 nan 0.000 0.455 27 A N 0.126 123.035 122.820 0.147 0.000 2.019 27 A HA -0.073 4.247 4.320 0.000 0.000 0.219 27 A C 2.379 180.202 177.584 0.399 0.000 1.164 27 A CA 1.926 54.073 52.037 0.184 0.000 0.644 27 A CB -0.591 18.440 19.000 0.051 0.000 0.805 27 A HN 0.543 nan 8.150 nan 0.000 0.449 28 A N -0.843 122.176 122.820 0.331 0.000 1.835 28 A HA -0.074 4.246 4.320 0.000 0.000 0.215 28 A C 1.997 179.698 177.584 0.195 0.000 1.199 28 A CA 1.539 53.728 52.037 0.254 0.000 0.615 28 A CB -1.084 17.992 19.000 0.127 0.000 0.838 28 A HN 0.530 nan 8.150 nan 0.000 0.444 29 Y N -1.582 118.795 120.300 0.129 0.000 2.181 29 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 29 Y C 2.326 178.251 175.900 0.042 0.000 1.179 29 Y CA 2.100 60.245 58.100 0.074 0.000 1.179 29 Y CB -0.848 37.645 38.460 0.056 0.000 0.973 29 Y HN 0.541 nan 8.280 nan 0.000 0.519 30 Y N -0.405 119.958 120.300 0.106 0.000 2.014 30 Y HA -0.314 4.236 4.550 0.000 0.000 0.270 30 Y C 1.825 177.637 175.900 -0.148 0.000 1.145 30 Y CA 1.731 59.766 58.100 -0.109 0.000 1.106 30 Y CB -1.087 37.184 38.460 -0.314 0.000 0.968 30 Y HN 0.049 nan 8.280 nan 0.000 0.484 31 F N 0.637 120.588 119.950 0.001 0.000 2.722 31 F HA 0.165 4.692 4.527 0.000 0.000 0.298 31 F C 1.739 177.484 175.800 -0.091 0.000 1.175 31 F CA 0.671 58.625 58.000 -0.077 0.000 1.462 31 F CB -0.758 38.285 39.000 0.072 0.000 1.111 31 F HN 0.293 nan 8.300 nan 0.000 0.592 32 A N 0.009 122.853 122.820 0.040 0.000 2.847 32 A HA -0.288 4.032 4.320 0.000 0.000 0.263 32 A C 1.787 179.362 177.584 -0.016 0.000 1.391 32 A CA 0.744 52.774 52.037 -0.011 0.000 0.866 32 A CB -2.110 16.870 19.000 -0.033 0.000 1.057 32 A HN 0.574 nan 8.150 nan 0.000 0.673 33 A N -1.535 121.297 122.820 0.020 0.000 2.121 33 A HA 0.506 4.826 4.320 0.000 0.000 0.218 33 A C 1.279 178.801 177.584 -0.102 0.000 1.154 33 A CA 1.972 54.002 52.037 -0.013 0.000 0.679 33 A CB -0.311 18.705 19.000 0.027 0.000 0.795 33 A HN 2.472 nan 8.150 nan 0.000 0.458 34 A N -1.948 120.739 122.820 -0.222 0.000 2.498 34 A HA 0.840 5.160 4.320 0.000 0.000 0.298 34 A C -0.319 176.975 177.584 -0.483 0.000 1.075 34 A CA 0.058 51.842 52.037 -0.422 0.000 0.714 34 A CB 1.205 19.774 19.000 -0.718 0.000 1.299 34 A HN 1.587 nan 8.150 nan 0.000 0.407 35 A N 0.000 122.625 122.820 -0.324 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 51.993 52.037 -0.073 0.000 0.000 35 A CB 0.000 18.984 19.000 -0.026 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000