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_l DATA FIRST_RESID 2001 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.299 176.300 -0.002 0.000 1.140 2001 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 2001 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2002 E N 1.641 121.841 120.200 -0.002 0.000 2.451 2002 E HA 0.290 4.640 4.350 -0.000 0.000 0.194 2002 E C -2.110 174.489 176.600 -0.002 0.000 1.027 2002 E CA -0.431 55.968 56.400 -0.002 0.000 0.914 2002 E CB -0.512 29.188 29.700 -0.001 0.000 1.054 2002 E HN 0.391 nan 8.360 nan 0.000 0.461 2003 P HA 0.257 nan 4.420 nan 0.000 0.294 2003 P C -0.521 176.778 177.300 -0.002 0.000 1.294 2003 P CA -0.534 62.565 63.100 -0.002 0.000 0.827 2003 P CB 0.813 32.512 31.700 -0.002 0.000 0.992 2004 N N 1.419 120.118 118.700 -0.002 0.000 2.338 2004 N HA 0.194 4.934 4.740 -0.000 0.000 0.251 2004 N C -1.679 173.829 175.510 -0.002 0.000 1.199 2004 N CA -1.033 52.016 53.050 -0.002 0.000 0.879 2004 N CB -0.156 38.330 38.487 -0.002 0.000 1.159 2004 N HN 0.125 nan 8.380 nan 0.000 0.514 2005 P HA -0.031 nan 4.420 nan 0.000 0.231 2005 P C -0.675 176.624 177.300 -0.003 0.000 1.168 2005 P CA 0.610 63.709 63.100 -0.002 0.000 0.779 2005 P CB 0.039 31.738 31.700 -0.002 0.000 0.844 2006 N N -0.112 118.586 118.700 -0.003 0.000 2.456 2006 N HA 0.397 5.137 4.740 -0.000 0.000 0.288 2006 N C -0.680 174.828 175.510 -0.003 0.000 1.059 2006 N CA -0.969 52.079 53.050 -0.003 0.000 0.946 2006 N CB 0.923 39.408 38.487 -0.003 0.000 1.150 2006 N HN -0.305 nan 8.380 nan 0.000 0.479 2007 R N 1.472 121.970 120.500 -0.004 0.000 2.205 2007 R HA 0.117 4.457 4.340 -0.000 0.000 0.342 2007 R C -0.641 175.656 176.300 -0.004 0.000 1.058 2007 R CA -0.339 55.759 56.100 -0.004 0.000 0.904 2007 R CB 0.663 30.960 30.300 -0.004 0.000 1.089 2007 R HN 0.658 nan 8.270 nan 0.000 0.471 2008 Q N 3.303 123.100 119.800 -0.004 0.000 3.207 2008 Q HA 0.285 4.625 4.340 -0.000 0.000 0.335 2008 Q C -1.827 174.169 176.000 -0.005 0.000 1.374 2008 Q CA -1.057 54.743 55.803 -0.005 0.000 1.023 2008 Q CB 0.364 29.099 28.738 -0.004 0.000 1.576 2008 Q HN 0.333 nan 8.270 nan 0.000 0.515 2009 P HA 0.299 nan 4.420 nan 0.000 0.308 2009 P C -1.324 175.972 177.300 -0.008 0.000 1.694 2009 P CA -0.525 62.571 63.100 -0.007 0.000 1.342 2009 P CB 1.691 33.386 31.700 -0.007 0.000 1.227 2010 V N 3.160 123.069 119.914 -0.009 0.000 2.398 2010 V HA 0.592 4.712 4.120 -0.000 0.000 0.286 2010 V C 0.259 176.346 176.094 -0.012 0.000 1.026 2010 V CA -0.364 61.930 62.300 -0.010 0.000 0.868 2010 V CB 1.382 33.200 31.823 -0.009 0.000 0.982 2010 V HN 0.711 nan 8.190 nan 0.000 0.443 2011 E N 4.827 125.019 120.200 -0.014 0.000 2.292 2011 E HA 0.780 5.130 4.350 -0.000 0.000 0.272 2011 E C -1.589 174.999 176.600 -0.021 0.000 0.881 2011 E CA -1.015 55.375 56.400 -0.018 0.000 0.754 2011 E CB 2.846 32.535 29.700 -0.018 0.000 1.201 2011 E HN 0.466 nan 8.360 nan 0.000 0.425 2012 L N 2.632 123.840 121.223 -0.026 0.000 2.408 2012 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 2012 L C -1.569 175.273 176.870 -0.047 0.000 0.986 2012 L CA -0.362 54.459 54.840 -0.032 0.000 0.820 2012 L CB 1.877 43.919 42.059 -0.028 0.000 1.303 2012 L HN 0.772 nan 8.230 nan 0.000 0.411 2013 N N 2.599 121.263 118.700 -0.059 0.000 2.485 2013 N HA 0.411 5.150 4.740 -0.000 0.000 0.280 2013 N C 0.620 176.046 175.510 -0.139 0.000 1.205 2013 N CA -0.715 52.285 53.050 -0.084 0.000 0.959 2013 N CB 0.643 39.085 38.487 -0.074 0.000 1.206 2013 N HN 0.637 nan 8.380 nan 0.000 0.545 2014 R N -0.652 119.736 120.500 -0.187 0.000 2.112 2014 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 2014 R C 1.179 177.167 176.300 -0.520 0.000 1.137 2014 R CA 2.624 58.512 56.100 -0.353 0.000 0.944 2014 R CB -0.729 29.371 30.300 -0.333 0.000 0.857 2014 R HN 0.770 nan 8.270 nan 0.000 0.435 2015 T N -0.189 114.167 114.554 -0.329 0.000 2.708 2015 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 2015 T C 1.907 176.539 174.700 -0.114 0.000 1.037 2015 T CA 1.676 63.643 62.100 -0.222 0.000 1.146 2015 T CB -0.225 68.590 68.868 -0.089 0.000 0.865 2015 T HN 0.258 nan 8.240 nan 0.000 0.435 2016 S N 1.174 116.820 115.700 -0.090 0.000 2.419 2016 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 2016 S C 1.874 176.462 174.600 -0.020 0.000 1.019 2016 S CA 0.587 58.764 58.200 -0.038 0.000 0.982 2016 S CB -0.416 62.762 63.200 -0.037 0.000 0.789 2016 S HN 0.251 nan 8.310 nan 0.000 0.490 2017 L N 0.593 121.779 121.223 -0.061 0.000 2.023 2017 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 2017 L C 1.959 178.915 176.870 0.143 0.000 1.073 2017 L CA 1.752 56.593 54.840 0.001 0.000 0.745 2017 L CB -0.837 41.191 42.059 -0.052 0.000 0.900 2017 L HN 0.192 nan 8.230 nan 0.000 0.435 2018 Y N 0.105 120.403 120.300 -0.004 0.000 2.114 2018 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 2018 Y C 2.583 178.482 175.900 -0.003 0.000 1.165 2018 Y CA 1.386 59.484 58.100 -0.003 0.000 1.148 2018 Y CB -1.094 37.365 38.460 -0.002 0.000 0.972 2018 Y HN 0.175 nan 8.280 nan 0.000 0.504 2019 L N -1.320 120.003 121.223 0.168 0.000 2.141 2019 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 2019 L C 2.625 179.533 176.870 0.064 0.000 1.094 2019 L CA 1.246 56.140 54.840 0.089 0.000 0.763 2019 L CB -1.385 40.710 42.059 0.059 0.000 0.908 2019 L HN 0.268 nan 8.230 nan 0.000 0.437 2020 G N 0.666 109.503 108.800 0.062 0.000 2.459 2020 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 2020 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 2020 G C 1.642 176.566 174.900 0.040 0.000 1.183 2020 G CA 0.537 45.662 45.100 0.041 0.000 0.776 2020 G HN 0.192 nan 8.290 nan 0.000 0.552 2021 L N -0.304 120.955 121.223 0.059 0.000 2.027 2021 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 2021 L C 2.740 179.624 176.870 0.024 0.000 1.074 2021 L CA 0.699 55.563 54.840 0.041 0.000 0.745 2021 L CB -0.668 41.424 42.059 0.055 0.000 0.898 2021 L HN 0.236 nan 8.230 nan 0.000 0.433 2022 L N 0.160 121.401 121.223 0.030 0.000 2.137 2022 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 2022 L C 2.313 179.191 176.870 0.014 0.000 1.085 2022 L CA 1.674 56.521 54.840 0.013 0.000 0.760 2022 L CB -0.455 41.614 42.059 0.018 0.000 0.893 2022 L HN 0.152 nan 8.230 nan 0.000 0.434 2023 L N -0.947 120.289 121.223 0.021 0.000 2.068 2023 L HA -0.070 4.270 4.340 -0.000 0.000 0.204 2023 L C 2.296 179.175 176.870 0.016 0.000 1.076 2023 L CA 1.636 56.488 54.840 0.020 0.000 0.753 2023 L CB -0.376 41.696 42.059 0.021 0.000 0.910 2023 L HN 0.260 nan 8.230 nan 0.000 0.439 2024 I N -0.967 119.608 120.570 0.008 0.000 2.226 2024 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 2024 I C 2.342 178.452 176.117 -0.011 0.000 1.100 2024 I CA 1.209 62.506 61.300 -0.005 0.000 1.374 2024 I CB -0.369 37.623 38.000 -0.012 0.000 1.057 2024 I HN 0.261 nan 8.210 nan 0.000 0.413 2025 L N -0.133 121.084 121.223 -0.009 0.000 1.988 2025 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 2025 L C 2.693 179.559 176.870 -0.007 0.000 1.071 2025 L CA 1.290 56.120 54.840 -0.016 0.000 0.744 2025 L CB -0.756 41.293 42.059 -0.016 0.000 0.893 2025 L HN 0.072 nan 8.230 nan 0.000 0.433 2026 V N 0.182 120.097 119.914 0.002 0.000 2.252 2026 V HA -0.332 3.787 4.120 -0.000 0.000 0.249 2026 V C 2.506 178.618 176.094 0.030 0.000 1.056 2026 V CA 1.917 64.223 62.300 0.010 0.000 1.022 2026 V CB -0.481 31.348 31.823 0.011 0.000 0.641 2026 V HN 0.323 nan 8.190 nan 0.000 0.445 2027 L N 0.568 121.819 121.223 0.047 0.000 2.013 2027 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 2027 L C 2.433 179.384 176.870 0.134 0.000 1.073 2027 L CA 2.572 57.477 54.840 0.109 0.000 0.753 2027 L CB -0.984 41.131 42.059 0.093 0.000 0.890 2027 L HN 0.268 nan 8.230 nan 0.000 0.432 2028 A N -0.984 121.857 122.820 0.036 0.000 1.877 2028 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 2028 A C 2.210 179.789 177.584 -0.008 0.000 1.186 2028 A CA 1.813 53.835 52.037 -0.025 0.000 0.620 2028 A CB -1.048 17.901 19.000 -0.085 0.000 0.822 2028 A HN 0.434 nan 8.150 nan 0.000 0.443 2029 L N -0.670 120.550 121.223 -0.006 0.000 1.965 2029 L HA -0.244 4.096 4.340 -0.000 0.000 0.226 2029 L C 2.347 179.232 176.870 0.024 0.000 1.083 2029 L CA 2.447 57.284 54.840 -0.005 0.000 0.790 2029 L CB -0.878 41.180 42.059 -0.001 0.000 0.898 2029 L HN 0.451 nan 8.230 nan 0.000 0.439 2030 L N -1.157 120.084 121.223 0.030 0.000 2.012 2030 L HA -0.354 3.985 4.340 -0.000 0.000 0.236 2030 L C 2.304 179.216 176.870 0.070 0.000 1.099 2030 L CA 2.473 57.316 54.840 0.005 0.000 0.821 2030 L CB -0.908 41.095 42.059 -0.093 0.000 0.918 2030 L HN 0.273 nan 8.230 nan 0.000 0.445 2031 F N -0.521 119.508 119.950 0.131 0.000 2.250 2031 F HA -0.234 4.294 4.527 0.001 0.000 0.301 2031 F C 2.802 178.753 175.800 0.251 0.000 1.077 2031 F CA 1.516 59.674 58.000 0.264 0.000 1.348 2031 F CB -1.001 38.074 39.000 0.125 0.000 1.040 2031 F HN 0.326 nan 8.300 nan 0.000 0.509 2032 S N 0.338 116.114 115.700 0.127 0.000 2.412 2032 S HA -0.357 4.113 4.470 -0.000 0.000 0.246 2032 S C 2.430 177.060 174.600 0.050 0.000 1.073 2032 S CA 2.793 60.948 58.200 -0.074 0.000 1.186 2032 S CB -0.915 62.213 63.200 -0.120 0.000 1.084 2032 S HN 0.518 nan 8.310 nan 0.000 0.434 2033 S N 0.020 115.773 115.700 0.088 0.000 2.387 2033 S HA -0.173 4.297 4.470 -0.000 0.000 0.230 2033 S C 1.667 176.285 174.600 0.031 0.000 1.035 2033 S CA 1.716 59.944 58.200 0.047 0.000 1.014 2033 S CB -1.111 62.028 63.200 -0.102 0.000 0.836 2033 S HN 0.719 nan 8.310 nan 0.000 0.466 2034 Y N 0.921 121.365 120.300 0.241 0.000 2.200 2034 Y HA 0.055 4.603 4.550 -0.002 0.000 0.290 2034 Y C 2.205 178.278 175.900 0.288 0.000 1.137 2034 Y CA 0.893 59.145 58.100 0.253 0.000 1.163 2034 Y CB -0.788 37.847 38.460 0.291 0.000 0.988 2034 Y HN 0.176 nan 8.280 nan 0.000 0.518 2035 F N -1.390 118.720 119.950 0.266 0.000 2.075 2035 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 2035 F C 2.337 178.288 175.800 0.252 0.000 1.113 2035 F CA 1.108 59.221 58.000 0.189 0.000 1.218 2035 F CB -1.384 37.663 39.000 0.078 0.000 0.984 2035 F HN 0.009 nan 8.300 nan 0.000 0.472 2036 F N 0.087 120.201 119.950 0.274 0.000 2.043 2036 F HA -0.282 4.244 4.527 -0.001 0.000 0.297 2036 F C 1.635 177.478 175.800 0.072 0.000 1.121 2036 F CA 0.975 59.056 58.000 0.135 0.000 1.199 2036 F CB -0.584 38.470 39.000 0.090 0.000 0.968 2036 F HN 0.037 nan 8.300 nan 0.000 0.478 2037 N N 0.000 118.849 118.700 0.248 0.000 1.763 2037 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 2037 N CA 0.000 53.105 53.050 0.091 0.000 0.885 2037 N CB 0.000 38.502 38.487 0.025 0.000 1.341 2037 N HN 0.000 nan 8.380 nan 0.000 0.667