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_m DATA FIRST_RESID 2001 DATA SEQUENCE MEVNQLGLIA TALFVLVPSV FLIILYVQTE 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 0.000 176.297 176.300 -0.005 0.000 1.140 2001 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 2001 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2002 E N 1.645 121.842 120.200 -0.006 0.000 2.109 2002 E HA 0.600 4.951 4.350 0.000 0.000 0.278 2002 E C -1.956 174.639 176.600 -0.007 0.000 0.954 2002 E CA -0.485 55.911 56.400 -0.006 0.000 0.779 2002 E CB 1.641 31.338 29.700 -0.006 0.000 1.093 2002 E HN 0.463 nan 8.360 nan 0.000 0.401 2003 V N 4.350 124.260 119.914 -0.008 0.000 3.007 2003 V HA 0.361 4.481 4.120 0.000 0.000 0.311 2003 V C -1.190 174.899 176.094 -0.009 0.000 1.120 2003 V CA -0.985 61.309 62.300 -0.010 0.000 0.980 2003 V CB 2.255 34.072 31.823 -0.010 0.000 1.033 2003 V HN 0.800 nan 8.190 nan 0.000 0.429 2004 N N 3.505 122.198 118.700 -0.011 0.000 2.402 2004 N HA 0.159 4.900 4.740 0.000 0.000 0.252 2004 N C 0.749 176.253 175.510 -0.009 0.000 1.118 2004 N CA 0.244 53.288 53.050 -0.010 0.000 0.945 2004 N CB 1.377 39.856 38.487 -0.012 0.000 1.147 2004 N HN 0.743 nan 8.380 nan 0.000 0.495 2005 Q N 3.242 123.038 119.800 -0.006 0.000 2.389 2005 Q HA -0.114 4.226 4.340 0.000 0.000 0.213 2005 Q C 1.118 177.116 176.000 -0.003 0.000 0.989 2005 Q CA 1.514 57.315 55.803 -0.004 0.000 0.891 2005 Q CB -0.181 28.556 28.738 -0.002 0.000 0.923 2005 Q HN 0.814 nan 8.270 nan 0.000 0.455 2006 L N -1.672 119.548 121.223 -0.005 0.000 2.291 2006 L HA -0.014 4.326 4.340 0.000 0.000 0.214 2006 L C 2.124 178.990 176.870 -0.006 0.000 1.120 2006 L CA 0.626 55.464 54.840 -0.003 0.000 0.799 2006 L CB -0.732 41.324 42.059 -0.004 0.000 0.925 2006 L HN 0.363 nan 8.230 nan 0.000 0.446 2007 G N 0.580 109.373 108.800 -0.012 0.000 2.459 2007 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 2007 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 2007 G C 1.495 176.388 174.900 -0.012 0.000 1.183 2007 G CA 0.697 45.785 45.100 -0.021 0.000 0.776 2007 G HN 0.148 nan 8.290 nan 0.000 0.552 2008 L N 1.150 122.370 121.223 -0.005 0.000 1.963 2008 L HA -0.147 4.194 4.340 0.000 0.000 0.220 2008 L C 2.900 179.778 176.870 0.013 0.000 1.076 2008 L CA 1.667 56.509 54.840 0.004 0.000 0.772 2008 L CB -0.841 41.221 42.059 0.005 0.000 0.892 2008 L HN 0.350 nan 8.230 nan 0.000 0.435 2009 I N -0.994 119.584 120.570 0.014 0.000 2.194 2009 I HA -0.361 3.809 4.170 0.000 0.000 0.246 2009 I C 2.519 178.657 176.117 0.034 0.000 1.093 2009 I CA 1.239 62.552 61.300 0.022 0.000 1.355 2009 I CB -0.777 37.233 38.000 0.018 0.000 1.046 2009 I HN 0.390 nan 8.210 nan 0.000 0.413 2010 A N 0.697 123.531 122.820 0.024 0.000 1.834 2010 A HA -0.226 4.094 4.320 0.000 0.000 0.216 2010 A C 2.365 179.985 177.584 0.060 0.000 1.203 2010 A CA 2.611 54.668 52.037 0.033 0.000 0.621 2010 A CB -1.345 17.650 19.000 -0.009 0.000 0.841 2010 A HN 0.364 nan 8.150 nan 0.000 0.446 2011 T N 0.169 114.731 114.554 0.015 0.000 2.946 2011 T HA 0.049 4.400 4.350 0.000 0.000 0.271 2011 T C 1.815 176.573 174.700 0.097 0.000 1.104 2011 T CA 1.293 63.412 62.100 0.031 0.000 1.114 2011 T CB -0.296 68.560 68.868 -0.021 0.000 0.867 2011 T HN 0.599 nan 8.240 nan 0.000 0.513 2012 A N 0.685 123.552 122.820 0.078 0.000 1.943 2012 A HA 0.273 4.593 4.320 0.000 0.000 0.213 2012 A C 2.174 179.811 177.584 0.090 0.000 1.181 2012 A CA 0.370 52.451 52.037 0.074 0.000 0.653 2012 A CB -0.330 18.698 19.000 0.046 0.000 0.833 2012 A HN 0.441 nan 8.150 nan 0.000 0.451 2013 L N -1.874 119.408 121.223 0.098 0.000 2.141 2013 L HA -0.106 4.234 4.340 0.000 0.000 0.209 2013 L C 2.406 179.341 176.870 0.107 0.000 1.094 2013 L CA 1.130 56.021 54.840 0.085 0.000 0.763 2013 L CB -0.582 41.522 42.059 0.074 0.000 0.908 2013 L HN 0.424 nan 8.230 nan 0.000 0.437 2014 F N 0.527 120.476 119.950 -0.002 0.000 2.134 2014 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 2014 F C 2.329 178.132 175.800 0.005 0.000 1.097 2014 F CA 1.426 59.424 58.000 -0.003 0.000 1.264 2014 F CB -0.195 38.803 39.000 -0.003 0.000 1.001 2014 F HN -0.263 nan 8.300 nan 0.000 0.479 2015 V N 0.091 120.106 119.914 0.169 0.000 2.427 2015 V HA -0.269 3.851 4.120 0.000 0.000 0.248 2015 V C 2.214 178.323 176.094 0.025 0.000 1.051 2015 V CA 1.770 64.120 62.300 0.085 0.000 1.048 2015 V CB -0.498 31.380 31.823 0.093 0.000 0.666 2015 V HN 0.293 nan 8.190 nan 0.000 0.456 2016 L N -1.376 119.863 121.223 0.027 0.000 2.116 2016 L HA -0.005 4.335 4.340 0.000 0.000 0.200 2016 L C 2.400 179.274 176.870 0.007 0.000 1.084 2016 L CA 0.581 55.432 54.840 0.019 0.000 0.766 2016 L CB -0.804 41.272 42.059 0.027 0.000 0.930 2016 L HN 0.091 nan 8.230 nan 0.000 0.453 2017 V N 1.171 121.076 119.914 -0.014 0.000 2.232 2017 V HA -0.264 3.856 4.120 0.000 0.000 0.251 2017 V C -0.122 175.962 176.094 -0.016 0.000 1.048 2017 V CA 2.833 65.115 62.300 -0.030 0.000 1.029 2017 V CB -2.001 29.774 31.823 -0.081 0.000 0.658 2017 V HN 0.370 nan 8.190 nan 0.000 0.464 2018 P HA -0.157 nan 4.420 nan 0.000 0.217 2018 P C 1.758 179.125 177.300 0.111 0.000 1.148 2018 P CA 2.216 65.293 63.100 -0.038 0.000 0.834 2018 P CB -0.114 31.474 31.700 -0.187 0.000 0.783 2019 S N -0.240 115.484 115.700 0.042 0.000 2.357 2019 S HA -0.058 4.412 4.470 0.000 0.000 0.221 2019 S C 2.198 176.841 174.600 0.072 0.000 1.031 2019 S CA 0.989 59.218 58.200 0.048 0.000 0.982 2019 S CB -1.165 62.046 63.200 0.019 0.000 0.853 2019 S HN -0.023 nan 8.310 nan 0.000 0.458 2020 V N 2.149 122.111 119.914 0.080 0.000 2.231 2020 V HA -0.213 3.907 4.120 0.000 0.000 0.248 2020 V C 1.926 178.093 176.094 0.123 0.000 1.054 2020 V CA 2.055 64.404 62.300 0.082 0.000 1.015 2020 V CB -0.892 30.978 31.823 0.078 0.000 0.638 2020 V HN 0.435 nan 8.190 nan 0.000 0.444 2021 F N 0.797 120.736 119.950 -0.018 0.000 2.054 2021 F HA -0.318 4.209 4.527 -0.000 0.000 0.294 2021 F C 2.099 177.899 175.800 -0.001 0.000 1.126 2021 F CA 2.237 60.228 58.000 -0.015 0.000 1.226 2021 F CB -0.781 38.200 39.000 -0.033 0.000 0.947 2021 F HN 0.047 nan 8.300 nan 0.000 0.509 2022 L N -0.224 120.951 121.223 -0.080 0.000 2.191 2022 L HA -0.238 4.102 4.340 0.000 0.000 0.212 2022 L C 2.451 179.270 176.870 -0.085 0.000 1.103 2022 L CA 0.527 55.257 54.840 -0.184 0.000 0.769 2022 L CB -0.739 41.292 42.059 -0.047 0.000 0.908 2022 L HN 0.270 nan 8.230 nan 0.000 0.438 2023 I N 0.164 120.722 120.570 -0.020 0.000 2.394 2023 I HA -0.231 3.940 4.170 0.000 0.000 0.251 2023 I C 2.466 178.595 176.117 0.020 0.000 1.136 2023 I CA 1.590 62.905 61.300 0.025 0.000 1.425 2023 I CB -0.537 37.483 38.000 0.033 0.000 1.079 2023 I HN 0.248 nan 8.210 nan 0.000 0.425 2024 I N 0.520 121.070 120.570 -0.033 0.000 2.252 2024 I HA -0.275 3.895 4.170 0.000 0.000 0.245 2024 I C 2.443 178.514 176.117 -0.076 0.000 1.102 2024 I CA 1.223 62.496 61.300 -0.045 0.000 1.385 2024 I CB -0.320 37.652 38.000 -0.047 0.000 1.064 2024 I HN 0.124 nan 8.210 nan 0.000 0.414 2025 L N -0.605 120.533 121.223 -0.141 0.000 2.217 2025 L HA -0.197 4.143 4.340 0.000 0.000 0.211 2025 L C 2.519 179.366 176.870 -0.039 0.000 1.107 2025 L CA 1.060 55.820 54.840 -0.134 0.000 0.783 2025 L CB -0.633 41.283 42.059 -0.237 0.000 0.919 2025 L HN 0.276 nan 8.230 nan 0.000 0.442 2026 Y N -0.265 119.970 120.300 -0.108 0.000 2.561 2026 Y HA -0.025 4.526 4.550 0.002 0.000 0.291 2026 Y C 1.971 177.838 175.900 -0.055 0.000 1.141 2026 Y CA 0.540 58.596 58.100 -0.073 0.000 1.303 2026 Y CB 0.085 38.509 38.460 -0.060 0.000 1.015 2026 Y HN -0.148 nan 8.280 nan 0.000 0.547 2027 V N 0.069 119.902 119.914 -0.135 0.000 2.500 2027 V HA -0.181 3.939 4.120 0.000 0.000 0.243 2027 V C 2.341 178.325 176.094 -0.183 0.000 1.039 2027 V CA 1.735 63.924 62.300 -0.184 0.000 1.053 2027 V CB -0.380 31.402 31.823 -0.069 0.000 0.695 2027 V HN 0.328 nan 8.190 nan 0.000 0.463 2028 Q N 0.142 119.865 119.800 -0.128 0.000 2.170 2028 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 2028 Q C 2.136 178.058 176.000 -0.129 0.000 0.976 2028 Q CA 2.156 57.895 55.803 -0.106 0.000 0.858 2028 Q CB -0.201 28.489 28.738 -0.080 0.000 0.907 2028 Q HN 0.631 nan 8.270 nan 0.000 0.433 2029 T N 1.371 115.824 114.554 -0.169 0.000 2.652 2029 T HA -0.116 4.234 4.350 0.000 0.000 0.267 2029 T C 0.682 175.266 174.700 -0.193 0.000 1.039 2029 T CA 1.094 63.093 62.100 -0.169 0.000 1.153 2029 T CB -0.133 68.625 68.868 -0.183 0.000 0.863 2029 T HN 0.335 nan 8.240 nan 0.000 0.428 2030 E N 0.000 120.022 120.200 -0.296 0.000 2.725 2030 E HA 0.000 4.350 4.350 0.000 0.000 0.291 2030 E CA 0.000 56.258 56.400 -0.236 0.000 0.976 2030 E CB 0.000 29.515 29.700 -0.308 0.000 0.812 2030 E HN 0.000 nan 8.360 nan 0.000 0.440