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_t DATA FIRST_RESID 2001 DATA SEQUENCE METITYVFIF ACIIALFFFA IFFREPPRIT K 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 0.000 176.216 176.300 -0.140 0.000 1.140 2001 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 2001 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2002 E N 1.483 121.602 120.200 -0.134 0.000 2.204 2002 E HA -0.094 4.262 4.350 0.009 0.000 0.195 2002 E C 0.930 177.323 176.600 -0.345 0.000 0.990 2002 E CA 2.124 58.386 56.400 -0.231 0.000 0.821 2002 E CB 0.182 29.828 29.700 -0.091 0.000 0.750 2002 E HN 0.695 nan 8.360 nan 0.000 0.477 2003 T N 1.826 116.303 114.554 -0.129 0.000 2.612 2003 T HA -0.144 4.211 4.350 0.009 0.000 0.251 2003 T C 2.045 176.713 174.700 -0.054 0.000 1.090 2003 T CA 1.421 63.503 62.100 -0.031 0.000 1.198 2003 T CB -0.614 68.264 68.868 0.017 0.000 0.878 2003 T HN 0.454 nan 8.240 nan 0.000 0.401 2004 I N 0.719 121.266 120.570 -0.038 0.000 2.244 2004 I HA -0.323 3.852 4.170 0.009 0.000 0.252 2004 I C 2.087 178.221 176.117 0.028 0.000 1.062 2004 I CA 2.039 63.338 61.300 -0.002 0.000 1.342 2004 I CB -1.250 36.733 38.000 -0.029 0.000 1.031 2004 I HN 0.186 nan 8.210 nan 0.000 0.433 2005 T N -0.186 114.315 114.554 -0.089 0.000 2.995 2005 T HA -0.031 4.324 4.350 0.009 0.000 0.269 2005 T C 1.457 176.179 174.700 0.036 0.000 1.091 2005 T CA 1.356 63.415 62.100 -0.069 0.000 1.128 2005 T CB -0.340 68.394 68.868 -0.224 0.000 0.891 2005 T HN 0.563 nan 8.240 nan 0.000 0.492 2006 Y N -0.208 120.147 120.300 0.091 0.000 2.475 2006 Y HA 0.066 4.623 4.550 0.011 0.000 0.289 2006 Y C 2.358 178.320 175.900 0.103 0.000 1.121 2006 Y CA -0.180 57.970 58.100 0.084 0.000 1.257 2006 Y CB 0.220 38.698 38.460 0.029 0.000 1.026 2006 Y HN 0.011 nan 8.280 nan 0.000 0.555 2007 V N -0.583 119.462 119.914 0.218 0.000 2.446 2007 V HA -0.240 3.885 4.120 0.009 0.000 0.244 2007 V C 1.969 178.195 176.094 0.221 0.000 1.039 2007 V CA 1.338 63.734 62.300 0.161 0.000 1.045 2007 V CB -0.553 31.318 31.823 0.080 0.000 0.681 2007 V HN 0.387 nan 8.190 nan 0.000 0.459 2008 F N 1.359 121.349 119.950 0.067 0.000 2.043 2008 F HA -0.231 4.303 4.527 0.010 0.000 0.297 2008 F C 2.021 177.852 175.800 0.052 0.000 1.121 2008 F CA 2.096 60.119 58.000 0.038 0.000 1.199 2008 F CB -0.330 38.669 39.000 -0.002 0.000 0.968 2008 F HN 0.076 nan 8.300 nan 0.000 0.478 2009 I N -0.399 120.216 120.570 0.075 0.000 3.164 2009 I HA -0.237 3.938 4.170 0.009 0.000 0.278 2009 I C 1.868 177.953 176.117 -0.054 0.000 1.320 2009 I CA 0.734 62.007 61.300 -0.046 0.000 1.422 2009 I CB -0.699 37.395 38.000 0.158 0.000 1.066 2009 I HN 0.259 nan 8.210 nan 0.000 0.503 2010 F N 1.549 121.418 119.950 -0.134 0.000 2.243 2010 F HA 0.091 4.620 4.527 0.004 0.000 0.287 2010 F C 2.561 178.230 175.800 -0.218 0.000 1.067 2010 F CA 1.092 59.011 58.000 -0.135 0.000 1.304 2010 F CB -0.256 38.708 39.000 -0.060 0.000 1.087 2010 F HN -0.035 nan 8.300 nan 0.000 0.513 2011 A N -0.508 122.290 122.820 -0.035 0.000 1.986 2011 A HA -0.256 4.070 4.320 0.009 0.000 0.220 2011 A C 2.232 179.621 177.584 -0.324 0.000 1.171 2011 A CA 1.997 53.940 52.037 -0.157 0.000 0.640 2011 A CB -1.750 17.176 19.000 -0.124 0.000 0.811 2011 A HN 0.591 nan 8.150 nan 0.000 0.451 2012 C N -1.113 117.938 119.300 -0.414 0.000 2.466 2012 C HA 0.055 4.521 4.460 0.009 0.000 0.278 2012 C C 2.407 177.148 174.990 -0.416 0.000 1.288 2012 C CA 0.692 59.463 59.018 -0.411 0.000 1.722 2012 C CB -1.175 26.297 27.740 -0.445 0.000 2.017 2012 C HN 0.644 nan 8.230 nan 0.000 0.488 2013 I N 0.845 121.113 120.570 -0.503 0.000 2.850 2013 I HA -0.146 4.029 4.170 0.009 0.000 0.266 2013 I C 1.758 177.208 176.117 -1.111 0.000 1.257 2013 I CA 1.504 62.393 61.300 -0.685 0.000 1.465 2013 I CB -0.176 37.426 38.000 -0.663 0.000 1.091 2013 I HN 0.388 nan 8.210 nan 0.000 0.467 2014 I N -0.436 119.651 120.570 -0.804 0.000 3.526 2014 I HA 0.063 4.239 4.170 0.009 0.000 0.294 2014 I C 2.522 178.459 176.117 -0.301 0.000 1.229 2014 I CA 0.449 61.349 61.300 -0.666 0.000 1.408 2014 I CB -0.194 37.538 38.000 -0.447 0.000 1.127 2014 I HN 0.025 nan 8.210 nan 0.000 0.439 2015 A N 0.994 123.657 122.820 -0.261 0.000 1.968 2015 A HA -0.102 4.223 4.320 0.009 0.000 0.217 2015 A C 2.204 179.805 177.584 0.028 0.000 1.169 2015 A CA 1.087 53.067 52.037 -0.094 0.000 0.638 2015 A CB -0.492 18.390 19.000 -0.196 0.000 0.812 2015 A HN 0.360 nan 8.150 nan 0.000 0.446 2016 L N -1.074 120.085 121.223 -0.108 0.000 2.141 2016 L HA 0.005 4.350 4.340 0.009 0.000 0.209 2016 L C 2.127 179.142 176.870 0.242 0.000 1.094 2016 L CA 1.468 56.316 54.840 0.013 0.000 0.763 2016 L CB -0.504 41.515 42.059 -0.067 0.000 0.908 2016 L HN 0.482 nan 8.230 nan 0.000 0.437 2017 F N -1.573 118.376 119.950 -0.002 0.000 2.000 2017 F HA -0.283 4.249 4.527 0.008 0.000 0.295 2017 F C 2.384 178.169 175.800 -0.025 0.000 1.159 2017 F CA 1.110 59.099 58.000 -0.019 0.000 1.171 2017 F CB -0.784 38.183 39.000 -0.055 0.000 0.971 2017 F HN 0.144 nan 8.300 nan 0.000 0.479 2018 F N 0.993 120.937 119.950 -0.011 0.000 2.053 2018 F HA -0.379 4.152 4.527 0.007 0.000 0.295 2018 F C 2.042 177.684 175.800 -0.264 0.000 1.102 2018 F CA 1.836 59.623 58.000 -0.354 0.000 1.225 2018 F CB -1.169 37.685 39.000 -0.244 0.000 0.961 2018 F HN -0.122 nan 8.300 nan 0.000 0.495 2019 F N 0.072 119.953 119.950 -0.116 0.000 2.269 2019 F HA -0.088 4.443 4.527 0.008 0.000 0.301 2019 F C 2.446 178.217 175.800 -0.049 0.000 1.082 2019 F CA 1.240 59.106 58.000 -0.223 0.000 1.360 2019 F CB -1.156 37.763 39.000 -0.134 0.000 1.041 2019 F HN 0.137 nan 8.300 nan 0.000 0.512 2020 A N -0.113 122.808 122.820 0.168 0.000 1.903 2020 A HA -0.005 4.320 4.320 0.009 0.000 0.213 2020 A C 2.176 179.828 177.584 0.112 0.000 1.185 2020 A CA 1.062 53.184 52.037 0.141 0.000 0.628 2020 A CB -0.702 18.380 19.000 0.136 0.000 0.830 2020 A HN 0.324 nan 8.150 nan 0.000 0.446 2021 I N -1.905 118.717 120.570 0.086 0.000 2.500 2021 I HA -0.077 4.098 4.170 0.009 0.000 0.252 2021 I C 1.654 178.058 176.117 0.478 0.000 1.142 2021 I CA 1.149 62.569 61.300 0.200 0.000 1.451 2021 I CB -0.322 37.786 38.000 0.180 0.000 1.093 2021 I HN 0.325 nan 8.210 nan 0.000 0.430 2022 F N -0.931 118.946 119.950 -0.122 0.000 2.704 2022 F HA 0.173 4.704 4.527 0.007 0.000 0.304 2022 F C 0.529 176.362 175.800 0.056 0.000 1.094 2022 F CA -0.229 57.696 58.000 -0.124 0.000 1.275 2022 F CB 0.654 39.439 39.000 -0.359 0.000 1.073 2022 F HN -0.091 nan 8.300 nan 0.000 0.586 2023 F N 1.051 120.930 119.950 -0.119 0.000 2.688 2023 F HA 0.315 4.847 4.527 0.008 0.000 0.376 2023 F C 0.584 176.377 175.800 -0.013 0.000 1.428 2023 F CA -0.988 56.953 58.000 -0.099 0.000 1.156 2023 F CB -0.171 38.738 39.000 -0.151 0.000 1.141 2023 F HN -0.251 nan 8.300 nan 0.000 0.521 2024 R N 0.891 121.468 120.500 0.128 0.000 2.546 2024 R HA 0.306 4.652 4.340 0.009 0.000 0.266 2024 R C 0.052 176.380 176.300 0.047 0.000 1.086 2024 R CA -0.444 55.709 56.100 0.088 0.000 1.160 2024 R CB 0.888 31.225 30.300 0.061 0.000 1.138 2024 R HN 0.350 nan 8.270 nan 0.000 0.567 2025 E N 2.364 122.589 120.200 0.042 0.000 2.229 2025 E HA 0.228 4.583 4.350 0.009 0.000 0.283 2025 E C -2.149 174.454 176.600 0.005 0.000 1.030 2025 E CA -1.992 54.421 56.400 0.022 0.000 0.836 2025 E CB 0.952 30.668 29.700 0.027 0.000 1.068 2025 E HN 0.346 nan 8.360 nan 0.000 0.401 2026 P HA 0.029 nan 4.420 nan 0.000 0.265 2026 P C -2.404 174.889 177.300 -0.012 0.000 1.187 2026 P CA -0.714 62.376 63.100 -0.018 0.000 0.766 2026 P CB 0.134 31.818 31.700 -0.028 0.000 0.820 2027 P HA 0.343 nan 4.420 nan 0.000 0.231 2027 P C -0.681 176.610 177.300 -0.015 0.000 1.772 2027 P CA -0.372 62.721 63.100 -0.012 0.000 1.167 2027 P CB 0.862 32.555 31.700 -0.012 0.000 1.691 2028 R N 1.681 122.173 120.500 -0.014 0.000 2.540 2028 R HA 0.511 4.857 4.340 0.009 0.000 0.287 2028 R C 1.109 177.402 176.300 -0.012 0.000 0.980 2028 R CA -0.845 55.246 56.100 -0.015 0.000 0.966 2028 R CB 1.573 31.863 30.300 -0.016 0.000 1.106 2028 R HN 0.300 nan 8.270 nan 0.000 0.480 2029 I N 0.862 121.424 120.570 -0.013 0.000 3.810 2029 I HA -0.001 4.174 4.170 0.009 0.000 0.322 2029 I C 0.943 177.054 176.117 -0.010 0.000 1.288 2029 I CA 0.183 61.477 61.300 -0.011 0.000 1.143 2029 I CB 0.042 38.035 38.000 -0.011 0.000 1.012 2029 I HN 0.638 nan 8.210 nan 0.000 0.423 2030 T N 0.846 115.394 114.554 -0.011 0.000 2.996 2030 T HA -0.079 4.276 4.350 0.009 0.000 0.271 2030 T C 1.124 175.819 174.700 -0.008 0.000 1.126 2030 T CA 1.012 63.106 62.100 -0.010 0.000 1.103 2030 T CB -0.249 68.613 68.868 -0.010 0.000 0.870 2030 T HN 0.388 nan 8.240 nan 0.000 0.528 2031 K N 0.000 120.396 120.400 -0.007 0.000 2.780 2031 K HA 0.000 4.325 4.320 0.009 0.000 0.191 2031 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2031 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 2031 K HN 0.000 nan 8.250 nan 0.000 0.543