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_j DATA FIRST_RESID 2003 DATA SEQUENCE SEGGRIPLWI VATVAGMGVI VIVGLFFYGA YAGLGSSL 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 2003 S HA 0.000 nan 4.470 nan 0.000 0.327 2003 S C 0.000 174.559 174.600 -0.068 0.000 1.055 2003 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 2003 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 2004 E N 1.395 121.574 120.200 -0.035 0.000 2.683 2004 E HA 0.579 4.930 4.350 0.002 0.000 0.224 2004 E C 1.049 177.658 176.600 0.015 0.000 1.046 2004 E CA -0.111 56.297 56.400 0.014 0.000 0.811 2004 E CB 0.143 29.873 29.700 0.051 0.000 1.296 2004 E HN 0.591 nan 8.360 nan 0.000 0.421 2005 G N 1.689 110.495 108.800 0.011 0.000 2.848 2005 G HA2 0.266 4.227 3.960 0.002 0.000 0.208 2005 G HA3 0.266 4.227 3.960 0.002 0.000 0.208 2005 G C 1.011 175.922 174.900 0.018 0.000 1.152 2005 G CA 0.139 45.245 45.100 0.009 0.000 0.789 2005 G HN 0.905 nan 8.290 nan 0.000 0.531 2006 G N -0.501 108.316 108.800 0.029 0.000 2.151 2006 G HA2 -0.183 3.778 3.960 0.002 0.000 0.140 2006 G HA3 -0.183 3.778 3.960 0.002 0.000 0.140 2006 G C 0.374 175.297 174.900 0.038 0.000 1.020 2006 G CA -0.533 44.587 45.100 0.034 0.000 0.688 2006 G HN 0.562 nan 8.290 nan 0.000 0.500 2007 R N 0.350 120.876 120.500 0.044 0.000 2.734 2007 R HA 0.380 4.721 4.340 0.002 0.000 0.266 2007 R C 1.374 177.711 176.300 0.062 0.000 1.044 2007 R CA 0.344 56.472 56.100 0.047 0.000 1.128 2007 R CB 0.494 30.823 30.300 0.047 0.000 1.010 2007 R HN 0.577 nan 8.270 nan 0.000 0.461 2008 I N 0.402 121.003 120.570 0.050 0.000 2.578 2008 I HA 0.162 4.333 4.170 0.002 0.000 0.286 2008 I C -1.960 174.200 176.117 0.072 0.000 1.126 2008 I CA -2.077 59.252 61.300 0.047 0.000 1.380 2008 I CB -0.263 37.755 38.000 0.030 0.000 1.408 2008 I HN 0.226 nan 8.210 nan 0.000 0.532 2009 P HA 0.169 nan 4.420 nan 0.000 0.267 2009 P C 0.112 177.449 177.300 0.062 0.000 1.200 2009 P CA -0.112 63.048 63.100 0.100 0.000 0.772 2009 P CB 0.986 32.689 31.700 0.005 0.000 0.855 2010 L N 0.459 121.753 121.223 0.119 0.000 2.885 2010 L HA 0.144 4.485 4.340 0.002 0.000 0.263 2010 L C 1.652 178.569 176.870 0.078 0.000 1.033 2010 L CA -0.074 54.814 54.840 0.079 0.000 1.051 2010 L CB -0.420 41.703 42.059 0.107 0.000 1.860 2010 L HN 0.530 nan 8.230 nan 0.000 0.544 2011 W N 0.599 121.895 121.300 -0.007 0.000 2.937 2011 W HA 0.108 4.769 4.660 0.001 0.000 0.245 2011 W C 1.275 177.788 176.519 -0.010 0.000 1.306 2011 W CA 0.122 57.462 57.345 -0.008 0.000 1.470 2011 W CB -0.367 29.088 29.460 -0.007 0.000 1.132 2011 W HN 0.038 nan 8.180 nan 0.000 0.675 2012 I N 0.967 121.063 120.570 -0.789 0.000 2.556 2012 I HA -0.146 4.025 4.170 0.002 0.000 0.251 2012 I C 2.483 178.384 176.117 -0.361 0.000 1.105 2012 I CA 0.681 61.508 61.300 -0.787 0.000 1.436 2012 I CB -1.112 36.489 38.000 -0.664 0.000 1.139 2012 I HN -0.211 nan 8.210 nan 0.000 0.438 2013 V N 1.839 121.620 119.914 -0.221 0.000 2.332 2013 V HA -0.260 3.861 4.120 0.002 0.000 0.248 2013 V C 2.815 178.844 176.094 -0.108 0.000 1.055 2013 V CA 1.881 64.103 62.300 -0.129 0.000 1.038 2013 V CB -1.287 30.493 31.823 -0.072 0.000 0.651 2013 V HN 0.441 nan 8.190 nan 0.000 0.450 2014 A N -0.648 122.118 122.820 -0.090 0.000 2.019 2014 A HA -0.180 4.141 4.320 0.002 0.000 0.219 2014 A C 2.353 179.894 177.584 -0.072 0.000 1.164 2014 A CA 2.315 54.321 52.037 -0.051 0.000 0.644 2014 A CB -0.633 18.367 19.000 0.001 0.000 0.805 2014 A HN 0.521 nan 8.150 nan 0.000 0.449 2015 T N -1.065 113.410 114.554 -0.132 0.000 2.976 2015 T HA 0.020 4.371 4.350 0.002 0.000 0.257 2015 T C 1.885 176.508 174.700 -0.129 0.000 1.051 2015 T CA 0.946 62.966 62.100 -0.132 0.000 1.141 2015 T CB -0.201 68.546 68.868 -0.202 0.000 0.881 2015 T HN 0.127 nan 8.240 nan 0.000 0.461 2016 V N 2.239 122.062 119.914 -0.151 0.000 2.215 2016 V HA -0.256 3.865 4.120 0.002 0.000 0.246 2016 V C 2.913 178.950 176.094 -0.095 0.000 1.047 2016 V CA 2.207 64.432 62.300 -0.124 0.000 0.999 2016 V CB -1.331 30.418 31.823 -0.122 0.000 0.635 2016 V HN 0.529 nan 8.190 nan 0.000 0.450 2017 A N 0.269 123.040 122.820 -0.083 0.000 1.865 2017 A HA -0.168 4.154 4.320 0.002 0.000 0.217 2017 A C 2.455 179.996 177.584 -0.071 0.000 1.191 2017 A CA 2.376 54.371 52.037 -0.070 0.000 0.623 2017 A CB -1.596 17.370 19.000 -0.056 0.000 0.826 2017 A HN 0.649 nan 8.150 nan 0.000 0.444 2018 G N -0.402 108.359 108.800 -0.065 0.000 2.556 2018 G HA2 -0.351 3.610 3.960 0.002 0.000 0.220 2018 G HA3 -0.351 3.610 3.960 0.002 0.000 0.220 2018 G C 1.619 176.477 174.900 -0.071 0.000 1.156 2018 G CA 1.651 46.715 45.100 -0.060 0.000 0.766 2018 G HN 0.538 nan 8.290 nan 0.000 0.583 2019 M N 0.619 120.174 119.600 -0.076 0.000 2.349 2019 M HA 0.154 4.635 4.480 0.002 0.000 0.266 2019 M C 2.796 179.042 176.300 -0.090 0.000 1.076 2019 M CA 0.909 56.161 55.300 -0.080 0.000 1.126 2019 M CB -0.136 32.418 32.600 -0.076 0.000 1.392 2019 M HN 0.245 nan 8.290 nan 0.000 0.440 2020 G N 0.671 109.417 108.800 -0.089 0.000 2.453 2020 G HA2 -0.165 3.796 3.960 0.002 0.000 0.215 2020 G HA3 -0.165 3.796 3.960 0.002 0.000 0.215 2020 G C 1.485 176.316 174.900 -0.116 0.000 1.201 2020 G CA 0.941 45.985 45.100 -0.094 0.000 0.784 2020 G HN 0.274 nan 8.290 nan 0.000 0.545 2021 V N 1.689 121.535 119.914 -0.112 0.000 2.277 2021 V HA -0.278 3.843 4.120 0.002 0.000 0.253 2021 V C 2.807 178.794 176.094 -0.178 0.000 1.067 2021 V CA 1.989 64.207 62.300 -0.137 0.000 1.047 2021 V CB -0.533 31.228 31.823 -0.103 0.000 0.649 2021 V HN 0.448 nan 8.190 nan 0.000 0.447 2022 I N -0.561 119.918 120.570 -0.151 0.000 2.567 2022 I HA -0.184 3.988 4.170 0.002 0.000 0.257 2022 I C 2.208 178.210 176.117 -0.192 0.000 1.184 2022 I CA 0.936 62.134 61.300 -0.171 0.000 1.451 2022 I CB -0.403 37.520 38.000 -0.128 0.000 1.089 2022 I HN 0.178 nan 8.210 nan 0.000 0.441 2023 V N 0.934 120.745 119.914 -0.172 0.000 2.591 2023 V HA -0.151 3.970 4.120 0.002 0.000 0.249 2023 V C 2.189 178.151 176.094 -0.220 0.000 1.053 2023 V CA 1.367 63.569 62.300 -0.163 0.000 1.068 2023 V CB -0.057 31.690 31.823 -0.127 0.000 0.689 2023 V HN 0.312 nan 8.190 nan 0.000 0.462 2024 I N -0.916 119.475 120.570 -0.300 0.000 2.193 2024 I HA -0.149 4.022 4.170 0.002 0.000 0.240 2024 I C 2.405 178.021 176.117 -0.835 0.000 1.084 2024 I CA 1.013 62.010 61.300 -0.504 0.000 1.365 2024 I CB -0.560 37.140 38.000 -0.500 0.000 1.064 2024 I HN 0.085 nan 8.210 nan 0.000 0.410 2025 V N 1.450 120.970 119.914 -0.657 0.000 2.233 2025 V HA -0.265 3.856 4.120 0.002 0.000 0.247 2025 V C 2.693 178.560 176.094 -0.378 0.000 1.050 2025 V CA 2.436 64.416 62.300 -0.534 0.000 1.010 2025 V CB -1.495 30.104 31.823 -0.373 0.000 0.637 2025 V HN 0.602 nan 8.190 nan 0.000 0.444 2026 G N -0.292 108.295 108.800 -0.354 0.000 2.547 2026 G HA2 -0.349 3.612 3.960 0.002 0.000 0.221 2026 G HA3 -0.349 3.612 3.960 0.002 0.000 0.221 2026 G C 1.572 176.499 174.900 0.045 0.000 1.140 2026 G CA 1.595 46.567 45.100 -0.213 0.000 0.760 2026 G HN 0.434 nan 8.290 nan 0.000 0.583 2027 L N 0.126 121.361 121.223 0.019 0.000 1.970 2027 L HA 0.074 4.415 4.340 0.002 0.000 0.212 2027 L C 2.684 179.846 176.870 0.487 0.000 1.071 2027 L CA 1.683 56.644 54.840 0.203 0.000 0.751 2027 L CB -0.784 41.349 42.059 0.123 0.000 0.889 2027 L HN 0.354 nan 8.230 nan 0.000 0.432 2028 F N -1.793 118.281 119.950 0.207 0.000 2.304 2028 F HA -0.329 4.198 4.527 0.001 0.000 0.301 2028 F C 1.858 177.945 175.800 0.479 0.000 1.052 2028 F CA 0.243 58.415 58.000 0.287 0.000 1.389 2028 F CB -0.304 38.843 39.000 0.245 0.000 1.081 2028 F HN 0.202 nan 8.300 nan 0.000 0.538 2029 F N -1.561 118.592 119.950 0.338 0.000 2.317 2029 F HA -0.042 4.485 4.527 0.001 0.000 0.290 2029 F C 2.186 178.220 175.800 0.390 0.000 1.075 2029 F CA 0.012 58.182 58.000 0.284 0.000 1.380 2029 F CB -1.447 37.703 39.000 0.249 0.000 1.093 2029 F HN -0.153 nan 8.300 nan 0.000 0.524 2030 Y N 0.976 121.555 120.300 0.466 0.000 2.049 2030 Y HA -0.178 4.374 4.550 0.002 0.000 0.277 2030 Y C 2.688 178.794 175.900 0.344 0.000 1.143 2030 Y CA 2.019 60.318 58.100 0.332 0.000 1.115 2030 Y CB -0.956 37.612 38.460 0.180 0.000 0.975 2030 Y HN 0.064 nan 8.280 nan 0.000 0.487 2031 G N -0.496 108.592 108.800 0.480 0.000 2.507 2031 G HA2 -0.342 3.619 3.960 0.002 0.000 0.221 2031 G HA3 -0.342 3.619 3.960 0.002 0.000 0.221 2031 G C 1.660 176.659 174.900 0.165 0.000 1.119 2031 G CA 1.038 46.318 45.100 0.300 0.000 0.751 2031 G HN 0.630 nan 8.290 nan 0.000 0.574 2032 A N -0.976 121.930 122.820 0.144 0.000 2.209 2032 A HA 0.256 4.577 4.320 0.002 0.000 0.212 2032 A C 1.931 179.439 177.584 -0.126 0.000 1.158 2032 A CA 0.883 52.901 52.037 -0.032 0.000 0.742 2032 A CB -0.310 18.611 19.000 -0.132 0.000 0.790 2032 A HN 0.468 nan 8.150 nan 0.000 0.472 2033 Y N -1.050 119.203 120.300 -0.078 0.000 2.343 2033 Y HA 0.190 4.741 4.550 0.002 0.000 0.294 2033 Y C 2.708 178.549 175.900 -0.099 0.000 1.122 2033 Y CA 0.619 58.641 58.100 -0.129 0.000 1.173 2033 Y CB -0.255 38.054 38.460 -0.252 0.000 1.077 2033 Y HN 0.271 nan 8.280 nan 0.000 0.542 2034 A N -0.157 122.719 122.820 0.094 0.000 2.076 2034 A HA -0.120 4.201 4.320 0.002 0.000 0.220 2034 A C 2.293 179.900 177.584 0.038 0.000 1.160 2034 A CA 2.031 54.108 52.037 0.066 0.000 0.653 2034 A CB -1.167 17.893 19.000 0.099 0.000 0.801 2034 A HN 0.500 nan 8.150 nan 0.000 0.455 2035 G N -1.155 107.654 108.800 0.016 0.000 2.742 2035 G HA2 0.175 4.136 3.960 0.002 0.000 0.204 2035 G HA3 0.175 4.136 3.960 0.002 0.000 0.204 2035 G C 1.351 176.237 174.900 -0.022 0.000 1.126 2035 G CA 0.386 45.484 45.100 -0.003 0.000 0.829 2035 G HN 0.337 nan 8.290 nan 0.000 0.574 2036 L N 1.478 122.672 121.223 -0.049 0.000 2.265 2036 L HA 0.061 4.402 4.340 0.002 0.000 0.215 2036 L C 2.932 179.774 176.870 -0.046 0.000 1.117 2036 L CA 0.762 55.562 54.840 -0.065 0.000 0.782 2036 L CB -0.320 41.669 42.059 -0.117 0.000 0.914 2036 L HN 0.300 nan 8.230 nan 0.000 0.441 2037 G N -1.384 107.401 108.800 -0.025 0.000 2.501 2037 G HA2 -0.197 3.764 3.960 0.002 0.000 0.220 2037 G HA3 -0.197 3.764 3.960 0.002 0.000 0.220 2037 G C 1.451 176.351 174.900 0.001 0.000 1.114 2037 G CA 0.739 45.840 45.100 0.001 0.000 0.757 2037 G HN 0.329 nan 8.290 nan 0.000 0.559 2038 S N 0.149 115.847 115.700 -0.004 0.000 2.574 2038 S HA 0.212 4.684 4.470 0.002 0.000 0.242 2038 S C 0.920 175.514 174.600 -0.009 0.000 0.982 2038 S CA -0.206 57.992 58.200 -0.003 0.000 0.977 2038 S CB 0.164 63.365 63.200 0.001 0.000 0.814 2038 S HN 0.474 nan 8.310 nan 0.000 0.464 2039 S N 2.078 117.769 115.700 -0.016 0.000 2.481 2039 S HA 0.589 5.060 4.470 0.002 0.000 0.282 2039 S C -0.419 174.172 174.600 -0.016 0.000 1.243 2039 S CA -0.418 57.770 58.200 -0.020 0.000 1.078 2039 S CB 0.846 64.028 63.200 -0.030 0.000 0.916 2039 S HN 0.314 nan 8.310 nan 0.000 0.495 2040 L N 0.000 121.215 121.223 -0.014 0.000 0.000 2040 L HA 0.000 4.341 4.340 0.002 0.000 0.000 2040 L CA 0.000 54.833 54.840 -0.011 0.000 0.000 2040 L CB 0.000 42.054 42.059 -0.008 0.000 0.000 2040 L HN 0.000 nan 8.230 nan 0.000 0.000