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 1s5l_1_k DATA FIRST_RESID 2001 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFLALAFVW QAAVGFR 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 2001 K HA 0.000 nan 4.320 nan 0.000 0.191 2001 K C 0.000 176.615 176.600 0.024 0.000 0.988 2001 K CA 0.000 56.299 56.287 0.020 0.000 0.838 2001 K CB 0.000 32.516 32.500 0.026 0.000 1.064 2002 L N 5.435 126.671 121.223 0.022 0.000 3.267 2002 L HA 0.359 4.700 4.340 0.000 0.000 0.289 2002 L C -1.762 175.134 176.870 0.043 0.000 1.260 2002 L CA -0.753 54.104 54.840 0.029 0.000 1.034 2002 L CB 0.767 42.836 42.059 0.017 0.000 1.413 2002 L HN 0.538 nan 8.230 nan 0.000 0.594 2003 P HA 0.014 nan 4.420 nan 0.000 0.237 2003 P C 0.674 178.106 177.300 0.220 0.000 1.178 2003 P CA 0.253 63.408 63.100 0.092 0.000 0.766 2003 P CB 0.402 32.149 31.700 0.078 0.000 0.876 2004 E N -1.374 118.913 120.200 0.146 0.000 3.296 2004 E HA -0.383 3.967 4.350 0.000 0.000 0.422 2004 E C 1.483 178.162 176.600 0.131 0.000 1.557 2004 E CA 1.409 57.885 56.400 0.126 0.000 1.302 2004 E CB -1.699 28.069 29.700 0.114 0.000 1.497 2004 E HN 0.164 nan 8.360 nan 0.000 0.467 2005 A N -0.298 122.577 122.820 0.090 0.000 2.019 2005 A HA -0.154 4.166 4.320 0.000 0.000 0.219 2005 A C 1.689 179.280 177.584 0.013 0.000 1.164 2005 A CA 2.036 54.064 52.037 -0.014 0.000 0.644 2005 A CB -0.638 18.268 19.000 -0.158 0.000 0.805 2005 A HN 0.474 nan 8.150 nan 0.000 0.449 2006 Y N -0.398 119.950 120.300 0.079 0.000 2.516 2006 Y HA 0.164 4.715 4.550 0.001 0.000 0.291 2006 Y C 2.507 178.535 175.900 0.214 0.000 1.131 2006 Y CA -0.005 58.181 58.100 0.144 0.000 1.281 2006 Y CB -0.711 37.793 38.460 0.073 0.000 1.013 2006 Y HN 0.358 nan 8.280 nan 0.000 0.554 2007 A N 1.632 124.622 122.820 0.284 0.000 1.670 2007 A HA -0.414 3.907 4.320 0.000 0.000 0.312 2007 A C 2.076 179.766 177.584 0.177 0.000 3.495 2007 A CA 3.244 55.388 52.037 0.179 0.000 0.917 2007 A CB -1.593 17.470 19.000 0.105 0.000 0.783 2007 A HN 0.556 nan 8.150 nan 0.000 0.530 2008 I N -2.403 118.253 120.570 0.143 0.000 2.292 2008 I HA -0.346 3.825 4.170 0.000 0.000 0.255 2008 I C 1.778 177.779 176.117 -0.194 0.000 1.078 2008 I CA 2.174 63.448 61.300 -0.043 0.000 1.365 2008 I CB -0.601 37.315 38.000 -0.140 0.000 1.049 2008 I HN 0.411 nan 8.210 nan 0.000 0.439 2009 F N 0.366 120.357 119.950 0.068 0.000 2.660 2009 F HA 0.080 4.607 4.527 0.000 0.000 0.302 2009 F C 1.715 177.533 175.800 0.030 0.000 1.103 2009 F CA -0.087 57.943 58.000 0.050 0.000 1.340 2009 F CB -0.621 38.417 39.000 0.063 0.000 1.048 2009 F HN 0.005 nan 8.300 nan 0.000 0.551 2010 D N 1.644 122.125 120.400 0.135 0.000 2.160 2010 D HA -0.201 4.440 4.640 0.000 0.000 0.189 2010 D C -0.667 175.674 176.300 0.068 0.000 1.003 2010 D CA 1.975 56.025 54.000 0.083 0.000 0.846 2010 D CB -0.964 39.865 40.800 0.048 0.000 0.949 2010 D HN 0.085 nan 8.370 nan 0.000 0.446 2011 P HA -0.215 nan 4.420 nan 0.000 0.211 2011 P C 1.809 179.141 177.300 0.053 0.000 0.906 2011 P CA 1.306 64.421 63.100 0.026 0.000 1.017 2011 P CB -0.224 31.468 31.700 -0.012 0.000 0.717 2012 L N -1.283 119.989 121.223 0.081 0.000 2.064 2012 L HA -0.247 4.093 4.340 0.000 0.000 0.216 2012 L C 2.408 179.333 176.870 0.091 0.000 1.077 2012 L CA 1.668 56.572 54.840 0.107 0.000 0.766 2012 L CB -1.108 41.064 42.059 0.189 0.000 0.890 2012 L HN -0.076 nan 8.230 nan 0.000 0.435 2013 V N -0.377 119.599 119.914 0.103 0.000 2.343 2013 V HA -0.305 3.815 4.120 0.000 0.000 0.247 2013 V C 2.010 178.125 176.094 0.035 0.000 1.051 2013 V CA 2.078 64.413 62.300 0.059 0.000 1.036 2013 V CB -0.611 31.246 31.823 0.056 0.000 0.654 2013 V HN 0.448 nan 8.190 nan 0.000 0.451 2014 D N 0.359 120.781 120.400 0.038 0.000 2.092 2014 D HA -0.139 4.502 4.640 0.000 0.000 0.193 2014 D C 1.796 178.108 176.300 0.020 0.000 0.994 2014 D CA 1.466 55.480 54.000 0.023 0.000 0.828 2014 D CB -0.306 40.508 40.800 0.022 0.000 0.963 2014 D HN 0.343 nan 8.370 nan 0.000 0.450 2015 V N 0.946 120.876 119.914 0.026 0.000 3.646 2015 V HA 0.009 4.129 4.120 0.000 0.000 0.277 2015 V C 1.722 177.831 176.094 0.026 0.000 1.274 2015 V CA 0.102 62.417 62.300 0.024 0.000 1.164 2015 V CB -0.239 31.601 31.823 0.028 0.000 0.926 2015 V HN 0.099 nan 8.190 nan 0.000 0.442 2016 L N 2.601 123.839 121.223 0.025 0.000 1.921 2016 L HA -0.031 4.310 4.340 0.000 0.000 0.219 2016 L C 0.176 177.047 176.870 0.002 0.000 1.081 2016 L CA 2.522 57.374 54.840 0.020 0.000 0.771 2016 L CB -1.592 40.476 42.059 0.015 0.000 0.888 2016 L HN 0.276 nan 8.230 nan 0.000 0.433 2017 P HA -0.215 nan 4.420 nan 0.000 0.221 2017 P C 1.636 178.915 177.300 -0.035 0.000 1.140 2017 P CA 1.691 64.773 63.100 -0.030 0.000 0.797 2017 P CB -0.219 31.466 31.700 -0.025 0.000 0.756 2018 V N 1.365 121.270 119.914 -0.016 0.000 2.407 2018 V HA -0.203 3.917 4.120 0.000 0.000 0.245 2018 V C 2.800 178.884 176.094 -0.015 0.000 1.041 2018 V CA 1.426 63.720 62.300 -0.010 0.000 1.040 2018 V CB -1.128 30.701 31.823 0.010 0.000 0.671 2018 V HN 0.091 nan 8.190 nan 0.000 0.455 2019 I N -0.351 120.219 120.570 0.000 0.000 2.227 2019 I HA -0.258 3.912 4.170 0.000 0.000 0.250 2019 I C -0.288 175.760 176.117 -0.115 0.000 1.087 2019 I CA 1.941 63.260 61.300 0.032 0.000 1.352 2019 I CB -2.547 35.511 38.000 0.097 0.000 1.043 2019 I HN 0.317 nan 8.210 nan 0.000 0.425 2020 P HA -0.135 nan 4.420 nan 0.000 0.217 2020 P C 2.158 179.329 177.300 -0.216 0.000 1.148 2020 P CA 1.337 64.146 63.100 -0.485 0.000 0.828 2020 P CB -0.033 31.484 31.700 -0.306 0.000 0.783 2021 V N -0.502 119.374 119.914 -0.062 0.000 2.244 2021 V HA -0.217 3.903 4.120 0.000 0.000 0.244 2021 V C 2.335 178.499 176.094 0.116 0.000 1.042 2021 V CA 1.646 63.962 62.300 0.026 0.000 1.006 2021 V CB -1.313 30.522 31.823 0.020 0.000 0.641 2021 V HN 0.053 nan 8.190 nan 0.000 0.446 2022 L N -1.094 120.218 121.223 0.148 0.000 2.351 2022 L HA -0.203 4.138 4.340 0.000 0.000 0.220 2022 L C 2.312 179.368 176.870 0.310 0.000 1.127 2022 L CA 1.199 56.160 54.840 0.202 0.000 0.786 2022 L CB -0.716 41.458 42.059 0.192 0.000 0.914 2022 L HN 0.251 nan 8.230 nan 0.000 0.443 2023 F N -0.484 119.485 119.950 0.032 0.000 2.259 2023 F HA -0.153 4.374 4.527 0.000 0.000 0.298 2023 F C 2.132 177.962 175.800 0.049 0.000 1.088 2023 F CA 0.812 58.826 58.000 0.023 0.000 1.358 2023 F CB -0.525 38.474 39.000 -0.000 0.000 1.040 2023 F HN 0.006 nan 8.300 nan 0.000 0.505 2024 L N 0.158 121.549 121.223 0.281 0.000 2.093 2024 L HA -0.054 4.286 4.340 0.000 0.000 0.208 2024 L C 2.375 179.440 176.870 0.326 0.000 1.085 2024 L CA 1.771 56.763 54.840 0.254 0.000 0.755 2024 L CB -1.243 40.951 42.059 0.225 0.000 0.904 2024 L HN 0.045 nan 8.230 nan 0.000 0.435 2025 A N -0.296 122.677 122.820 0.255 0.000 1.851 2025 A HA -0.216 4.104 4.320 0.000 0.000 0.216 2025 A C 2.248 179.987 177.584 0.259 0.000 1.195 2025 A CA 2.089 54.270 52.037 0.239 0.000 0.622 2025 A CB -1.034 18.051 19.000 0.142 0.000 0.831 2025 A HN 0.443 nan 8.150 nan 0.000 0.444 2026 L N -0.811 120.508 121.223 0.160 0.000 2.051 2026 L HA -0.320 4.020 4.340 0.000 0.000 0.214 2026 L C 3.130 180.113 176.870 0.187 0.000 1.076 2026 L CA 1.480 56.394 54.840 0.123 0.000 0.758 2026 L CB -0.965 41.088 42.059 -0.010 0.000 0.890 2026 L HN 0.525 nan 8.230 nan 0.000 0.433 2027 A N -0.008 122.900 122.820 0.146 0.000 1.927 2027 A HA -0.272 4.048 4.320 0.000 0.000 0.220 2027 A C 1.992 179.667 177.584 0.151 0.000 1.185 2027 A CA 2.061 54.159 52.037 0.101 0.000 0.639 2027 A CB -0.865 18.140 19.000 0.007 0.000 0.820 2027 A HN 0.357 nan 8.150 nan 0.000 0.451 2028 F N -0.898 119.165 119.950 0.189 0.000 2.293 2028 F HA -0.041 4.486 4.527 -0.001 0.000 0.297 2028 F C 2.321 178.276 175.800 0.260 0.000 1.089 2028 F CA 1.231 59.359 58.000 0.213 0.000 1.377 2028 F CB -0.143 38.955 39.000 0.162 0.000 1.051 2028 F HN 0.029 nan 8.300 nan 0.000 0.511 2029 V N -1.650 118.490 119.914 0.376 0.000 2.591 2029 V HA -0.250 3.871 4.120 0.000 0.000 0.249 2029 V C 1.959 178.207 176.094 0.257 0.000 1.053 2029 V CA 1.151 63.609 62.300 0.264 0.000 1.068 2029 V CB -0.751 31.187 31.823 0.191 0.000 0.689 2029 V HN 0.545 nan 8.190 nan 0.000 0.462 2030 W N 1.144 122.490 121.300 0.077 0.000 2.338 2030 W HA -0.183 4.476 4.660 -0.000 0.000 0.304 2030 W C 2.396 178.953 176.519 0.064 0.000 1.212 2030 W CA 1.659 59.027 57.345 0.039 0.000 1.264 2030 W CB -0.140 29.321 29.460 0.003 0.000 1.142 2030 W HN 0.176 nan 8.180 nan 0.000 0.512 2031 Q N 0.188 120.094 119.800 0.178 0.000 2.123 2031 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 2031 Q C 2.384 178.485 176.000 0.169 0.000 0.966 2031 Q CA 1.842 57.707 55.803 0.103 0.000 0.845 2031 Q CB -1.447 27.451 28.738 0.266 0.000 0.907 2031 Q HN 0.410 nan 8.270 nan 0.000 0.439 2032 A N 1.278 124.197 122.820 0.166 0.000 1.883 2032 A HA -0.097 4.223 4.320 0.000 0.000 0.217 2032 A C 2.299 179.819 177.584 -0.107 0.000 1.186 2032 A CA 2.029 54.027 52.037 -0.064 0.000 0.624 2032 A CB -0.722 18.278 19.000 0.000 0.000 0.822 2032 A HN 0.355 nan 8.150 nan 0.000 0.444 2033 A N -0.915 121.868 122.820 -0.062 0.000 2.067 2033 A HA 0.151 4.471 4.320 0.000 0.000 0.219 2033 A C 1.524 179.022 177.584 -0.144 0.000 1.158 2033 A CA 1.521 53.507 52.037 -0.085 0.000 0.661 2033 A CB -0.363 18.612 19.000 -0.043 0.000 0.801 2033 A HN 0.499 nan 8.150 nan 0.000 0.452 2034 V N -0.649 119.140 119.914 -0.207 0.000 3.249 2034 V HA 0.352 4.472 4.120 0.000 0.000 0.338 2034 V C 1.554 177.562 176.094 -0.144 0.000 1.363 2034 V CA 0.432 62.587 62.300 -0.241 0.000 1.205 2034 V CB -0.891 30.652 31.823 -0.465 0.000 1.164 2034 V HN 0.875 nan 8.190 nan 0.000 0.458 2035 G N 0.430 109.156 108.800 -0.124 0.000 2.212 2035 G HA2 -0.353 3.607 3.960 0.000 0.000 0.267 2035 G HA3 -0.353 3.607 3.960 0.000 0.000 0.267 2035 G C 0.644 175.561 174.900 0.029 0.000 1.002 2035 G CA 0.681 45.718 45.100 -0.104 0.000 0.729 2035 G HN 0.604 nan 8.290 nan 0.000 0.517 2036 F N -2.743 117.144 119.950 -0.106 0.000 2.656 2036 F HA -0.232 4.296 4.527 0.002 0.000 0.381 2036 F C 1.415 177.157 175.800 -0.097 0.000 0.603 2036 F CA 1.324 59.273 58.000 -0.086 0.000 1.335 2036 F CB -0.575 38.404 39.000 -0.034 0.000 1.836 2036 F HN 0.564 nan 8.300 nan 0.000 0.290 2037 R N 0.000 120.529 120.500 0.049 0.000 2.786 2037 R HA 0.000 4.340 4.340 0.000 0.000 0.208 2037 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 2037 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 2037 R HN 0.000 nan 8.270 nan 0.000 0.535