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_i DATA FIRST_RESID 2001 DATA SEQUENCE METLKITVYI VVTFFVLLFV FGFLSGDPAR NPKRKDLE 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 0.000 176.313 176.300 0.021 0.000 1.140 2001 M CA 0.000 55.310 55.300 0.017 0.000 0.988 2001 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2002 E N 1.211 121.419 120.200 0.014 0.000 2.219 2002 E HA -0.117 4.228 4.350 -0.008 0.000 0.198 2002 E C 1.393 177.999 176.600 0.010 0.000 0.998 2002 E CA 2.280 58.686 56.400 0.010 0.000 0.818 2002 E CB 0.039 29.737 29.700 -0.003 0.000 0.741 2002 E HN 0.407 nan 8.360 nan 0.000 0.477 2003 T N 0.310 114.870 114.554 0.009 0.000 2.788 2003 T HA -0.141 4.204 4.350 -0.008 0.000 0.268 2003 T C 1.588 176.302 174.700 0.024 0.000 1.044 2003 T CA 1.124 63.229 62.100 0.008 0.000 1.139 2003 T CB -0.248 68.623 68.868 0.005 0.000 0.867 2003 T HN 0.149 nan 8.240 nan 0.000 0.454 2004 L N 1.476 122.719 121.223 0.033 0.000 2.027 2004 L HA 0.100 4.435 4.340 -0.008 0.000 0.206 2004 L C 2.338 179.260 176.870 0.086 0.000 1.074 2004 L CA 1.890 56.759 54.840 0.049 0.000 0.745 2004 L CB -0.646 41.438 42.059 0.042 0.000 0.898 2004 L HN 0.064 nan 8.230 nan 0.000 0.433 2005 K N -0.500 119.963 120.400 0.104 0.000 2.034 2005 K HA -0.242 4.073 4.320 -0.008 0.000 0.214 2005 K C 2.016 178.792 176.600 0.293 0.000 1.051 2005 K CA 2.234 58.645 56.287 0.207 0.000 0.931 2005 K CB -0.197 32.403 32.500 0.166 0.000 0.715 2005 K HN 0.304 nan 8.250 nan 0.000 0.446 2006 I N 1.474 122.110 120.570 0.110 0.000 2.127 2006 I HA -0.251 3.913 4.170 -0.008 0.000 0.241 2006 I C 2.263 178.456 176.117 0.127 0.000 1.075 2006 I CA 1.675 63.010 61.300 0.059 0.000 1.334 2006 I CB -1.681 36.307 38.000 -0.020 0.000 1.040 2006 I HN 0.322 nan 8.210 nan 0.000 0.405 2007 T N 1.238 115.844 114.554 0.086 0.000 2.653 2007 T HA -0.161 4.184 4.350 -0.008 0.000 0.268 2007 T C 2.165 176.920 174.700 0.092 0.000 1.035 2007 T CA 1.631 63.767 62.100 0.061 0.000 1.154 2007 T CB -0.630 68.262 68.868 0.041 0.000 0.862 2007 T HN 0.112 nan 8.240 nan 0.000 0.441 2008 V N 0.395 120.386 119.914 0.128 0.000 2.214 2008 V HA -0.234 3.881 4.120 -0.008 0.000 0.244 2008 V C 2.072 178.231 176.094 0.108 0.000 1.045 2008 V CA 1.858 64.213 62.300 0.091 0.000 0.993 2008 V CB -1.026 30.820 31.823 0.038 0.000 0.633 2008 V HN 0.422 nan 8.190 nan 0.000 0.449 2009 Y N 0.039 120.353 120.300 0.023 0.000 2.108 2009 Y HA -0.329 4.218 4.550 -0.004 0.000 0.274 2009 Y C 2.321 178.234 175.900 0.022 0.000 1.229 2009 Y CA 2.206 60.321 58.100 0.025 0.000 1.129 2009 Y CB -0.921 37.548 38.460 0.015 0.000 0.946 2009 Y HN 0.194 nan 8.280 nan 0.000 0.509 2010 I N -0.924 119.750 120.570 0.174 0.000 2.091 2010 I HA -0.343 3.822 4.170 -0.008 0.000 0.239 2010 I C 2.178 178.318 176.117 0.038 0.000 1.061 2010 I CA 1.716 63.054 61.300 0.063 0.000 1.317 2010 I CB -0.906 37.087 38.000 -0.012 0.000 1.031 2010 I HN 0.058 nan 8.210 nan 0.000 0.401 2011 V N 0.629 120.561 119.914 0.031 0.000 2.287 2011 V HA -0.238 3.877 4.120 -0.008 0.000 0.248 2011 V C 2.449 178.620 176.094 0.128 0.000 1.053 2011 V CA 1.745 64.070 62.300 0.042 0.000 1.027 2011 V CB -0.861 31.029 31.823 0.111 0.000 0.646 2011 V HN 0.260 nan 8.190 nan 0.000 0.447 2012 V N 0.133 120.123 119.914 0.127 0.000 2.237 2012 V HA -0.270 3.845 4.120 -0.008 0.000 0.245 2012 V C 2.604 178.773 176.094 0.124 0.000 1.046 2012 V CA 2.666 65.047 62.300 0.134 0.000 1.007 2012 V CB -1.433 30.400 31.823 0.018 0.000 0.638 2012 V HN 0.582 nan 8.190 nan 0.000 0.445 2013 T N 0.282 114.897 114.554 0.102 0.000 2.699 2013 T HA -0.269 4.076 4.350 -0.008 0.000 0.268 2013 T C 1.629 176.385 174.700 0.094 0.000 1.036 2013 T CA 2.225 64.386 62.100 0.103 0.000 1.147 2013 T CB -0.576 68.359 68.868 0.111 0.000 0.862 2013 T HN 0.465 nan 8.240 nan 0.000 0.446 2014 F N 1.100 120.969 119.950 -0.136 0.000 2.045 2014 F HA -0.250 4.272 4.527 -0.008 0.000 0.297 2014 F C 1.621 177.270 175.800 -0.253 0.000 1.114 2014 F CA 1.590 59.419 58.000 -0.285 0.000 1.207 2014 F CB -0.408 38.272 39.000 -0.533 0.000 0.964 2014 F HN 0.158 nan 8.300 nan 0.000 0.486 2015 F N -0.869 119.036 119.950 -0.075 0.000 2.771 2015 F HA -0.063 4.461 4.527 -0.005 0.000 0.299 2015 F C 1.800 177.564 175.800 -0.059 0.000 1.177 2015 F CA -0.080 57.811 58.000 -0.181 0.000 1.450 2015 F CB -0.270 38.690 39.000 -0.067 0.000 1.114 2015 F HN -0.113 nan 8.300 nan 0.000 0.587 2016 V N -0.059 119.928 119.914 0.122 0.000 2.500 2016 V HA -0.153 3.961 4.120 -0.008 0.000 0.243 2016 V C 2.172 178.386 176.094 0.199 0.000 1.039 2016 V CA 1.012 63.417 62.300 0.175 0.000 1.053 2016 V CB -0.118 31.792 31.823 0.145 0.000 0.695 2016 V HN 0.275 nan 8.190 nan 0.000 0.463 2017 L N -0.287 120.983 121.223 0.079 0.000 2.187 2017 L HA -0.206 4.129 4.340 -0.008 0.000 0.213 2017 L C 2.251 179.159 176.870 0.063 0.000 1.100 2017 L CA 1.488 56.352 54.840 0.040 0.000 0.765 2017 L CB -0.594 41.370 42.059 -0.159 0.000 0.904 2017 L HN 0.341 nan 8.230 nan 0.000 0.437 2018 L N -1.985 119.231 121.223 -0.013 0.000 2.240 2018 L HA -0.136 4.198 4.340 -0.008 0.000 0.211 2018 L C 2.406 179.341 176.870 0.109 0.000 1.106 2018 L CA 0.628 55.464 54.840 -0.006 0.000 0.793 2018 L CB -0.411 41.598 42.059 -0.084 0.000 0.927 2018 L HN 0.158 nan 8.230 nan 0.000 0.446 2019 F N 0.538 120.512 119.950 0.041 0.000 2.074 2019 F HA -0.094 4.432 4.527 -0.003 0.000 0.290 2019 F C 2.271 178.183 175.800 0.186 0.000 1.118 2019 F CA 1.246 59.294 58.000 0.080 0.000 1.199 2019 F CB -0.479 38.623 39.000 0.170 0.000 1.012 2019 F HN -0.315 nan 8.300 nan 0.000 0.472 2020 V N 0.420 120.539 119.914 0.341 0.000 2.215 2020 V HA -0.367 3.747 4.120 -0.008 0.000 0.249 2020 V C 2.319 178.511 176.094 0.163 0.000 1.054 2020 V CA 2.445 64.893 62.300 0.248 0.000 1.012 2020 V CB -0.967 31.063 31.823 0.344 0.000 0.639 2020 V HN 0.314 nan 8.190 nan 0.000 0.448 2021 F N 1.203 121.161 119.950 0.013 0.000 2.583 2021 F HA 0.017 4.538 4.527 -0.010 0.000 0.297 2021 F C 2.037 177.789 175.800 -0.080 0.000 1.131 2021 F CA 1.037 59.026 58.000 -0.020 0.000 1.467 2021 F CB -0.963 38.028 39.000 -0.015 0.000 1.097 2021 F HN 0.210 nan 8.300 nan 0.000 0.586 2022 G N -1.831 106.951 108.800 -0.029 0.000 2.603 2022 G HA2 -0.099 3.856 3.960 -0.008 0.000 0.214 2022 G HA3 -0.099 3.856 3.960 -0.008 0.000 0.214 2022 G C 1.475 176.143 174.900 -0.386 0.000 1.140 2022 G CA 0.170 45.128 45.100 -0.237 0.000 0.800 2022 G HN 0.325 nan 8.290 nan 0.000 0.533 2023 F N 0.264 120.104 119.950 -0.183 0.000 2.243 2023 F HA 0.291 4.811 4.527 -0.012 0.000 0.287 2023 F C 2.395 178.095 175.800 -0.166 0.000 1.067 2023 F CA 0.138 58.013 58.000 -0.207 0.000 1.304 2023 F CB -0.059 38.754 39.000 -0.312 0.000 1.087 2023 F HN -0.076 nan 8.300 nan 0.000 0.513 2024 L N 0.472 121.699 121.223 0.008 0.000 2.353 2024 L HA -0.111 4.224 4.340 -0.008 0.000 0.220 2024 L C 1.097 177.906 176.870 -0.100 0.000 1.133 2024 L CA 0.275 55.059 54.840 -0.094 0.000 0.798 2024 L CB -1.244 40.677 42.059 -0.230 0.000 0.922 2024 L HN 0.140 nan 8.230 nan 0.000 0.445 2025 S N 0.809 116.460 115.700 -0.082 0.000 3.480 2025 S HA -0.112 4.353 4.470 -0.008 0.000 0.411 2025 S C 1.460 176.036 174.600 -0.040 0.000 1.164 2025 S CA 0.101 58.269 58.200 -0.054 0.000 1.084 2025 S CB 0.493 63.664 63.200 -0.048 0.000 0.759 2025 S HN 0.400 nan 8.310 nan 0.000 0.515 2026 G N 3.207 111.986 108.800 -0.035 0.000 2.408 2026 G HA2 -0.143 3.812 3.960 -0.008 0.000 0.217 2026 G HA3 -0.143 3.812 3.960 -0.008 0.000 0.217 2026 G C 0.809 175.699 174.900 -0.016 0.000 1.150 2026 G CA 0.850 45.935 45.100 -0.025 0.000 0.776 2026 G HN 0.740 nan 8.290 nan 0.000 0.542 2027 D N 1.299 121.693 120.400 -0.011 0.000 2.096 2027 D HA -0.069 4.566 4.640 -0.008 0.000 0.200 2027 D C 0.450 176.742 176.300 -0.014 0.000 0.980 2027 D CA 1.457 55.453 54.000 -0.008 0.000 0.860 2027 D CB -1.247 39.551 40.800 -0.003 0.000 1.005 2027 D HN 0.309 nan 8.370 nan 0.000 0.449 2028 P HA 0.126 nan 4.420 nan 0.000 0.224 2028 P C 0.821 178.110 177.300 -0.018 0.000 1.157 2028 P CA 1.509 64.594 63.100 -0.025 0.000 0.799 2028 P CB 0.292 31.967 31.700 -0.043 0.000 0.809 2029 A N 2.033 124.843 122.820 -0.017 0.000 5.213 2029 A HA -0.281 4.034 4.320 -0.008 0.000 0.347 2029 A C 0.682 178.277 177.584 0.018 0.000 1.682 2029 A CA 2.579 54.616 52.037 -0.001 0.000 0.701 2029 A CB -1.965 17.032 19.000 -0.005 0.000 1.474 2029 A HN 0.466 nan 8.150 nan 0.000 0.405 2030 R N 0.818 121.325 120.500 0.013 0.000 2.738 2030 R HA 0.360 4.695 4.340 -0.008 0.000 0.280 2030 R C -0.613 175.693 176.300 0.010 0.000 1.456 2030 R CA 0.045 56.157 56.100 0.019 0.000 1.612 2030 R CB 0.079 30.388 30.300 0.015 0.000 1.286 2030 R HN 0.738 nan 8.270 nan 0.000 0.660 2031 N N 1.348 120.051 118.700 0.006 0.000 2.406 2031 N HA 0.276 5.011 4.740 -0.008 0.000 0.251 2031 N C -2.366 173.147 175.510 0.005 0.000 1.069 2031 N CA -1.321 51.731 53.050 0.003 0.000 0.947 2031 N CB 1.074 39.560 38.487 -0.002 0.000 1.111 2031 N HN 0.128 nan 8.380 nan 0.000 0.497 2032 P HA 0.422 nan 4.420 nan 0.000 0.317 2032 P C 0.594 177.896 177.300 0.004 0.000 1.301 2032 P CA -0.669 62.435 63.100 0.006 0.000 0.799 2032 P CB 1.790 33.494 31.700 0.006 0.000 1.344 2033 K N -0.383 120.019 120.400 0.004 0.000 2.128 2033 K HA 0.047 4.362 4.320 -0.008 0.000 0.202 2033 K C 1.808 178.410 176.600 0.002 0.000 1.050 2033 K CA 0.520 56.809 56.287 0.003 0.000 0.966 2033 K CB 0.114 32.616 32.500 0.003 0.000 0.759 2033 K HN 0.060 nan 8.250 nan 0.000 0.454 2034 R N 1.057 121.558 120.500 0.002 0.000 2.153 2034 R HA 0.079 4.414 4.340 -0.008 0.000 0.218 2034 R C 0.314 176.615 176.300 0.001 0.000 1.072 2034 R CA 0.644 56.745 56.100 0.002 0.000 0.990 2034 R CB 0.030 30.331 30.300 0.002 0.000 0.889 2034 R HN 0.143 nan 8.270 nan 0.000 0.452 2035 K N 0.825 121.225 120.400 0.001 0.000 2.580 2035 K HA 0.111 4.426 4.320 -0.008 0.000 0.258 2035 K C -1.944 174.657 176.600 0.000 0.000 0.936 2035 K CA -0.415 55.872 56.287 0.000 0.000 0.852 2035 K CB 1.604 34.104 32.500 -0.000 0.000 1.329 2035 K HN -0.228 nan 8.250 nan 0.000 0.430 2036 D N 4.236 124.636 120.400 -0.000 0.000 2.381 2036 D HA 0.236 4.870 4.640 -0.008 0.000 0.235 2036 D C -0.892 175.407 176.300 -0.002 0.000 1.068 2036 D CA -0.456 53.544 54.000 -0.001 0.000 0.832 2036 D CB 1.743 42.542 40.800 -0.001 0.000 1.101 2036 D HN 0.278 nan 8.370 nan 0.000 0.515 2037 L N 3.150 124.372 121.223 -0.002 0.000 2.283 2037 L HA 0.282 4.617 4.340 -0.008 0.000 0.281 2037 L C -0.187 176.680 176.870 -0.004 0.000 1.033 2037 L CA 0.004 54.842 54.840 -0.003 0.000 0.848 2037 L CB 0.485 42.542 42.059 -0.003 0.000 1.226 2037 L HN 0.280 nan 8.230 nan 0.000 0.429 2038 E N 0.000 120.198 120.200 -0.004 0.000 0.000 2038 E HA 0.000 4.345 4.350 -0.008 0.000 0.000 2038 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 2038 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 2038 E HN 0.000 nan 8.360 nan 0.000 0.000