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_x DATA FIRST_RESID 2011 DATA SEQUENCE TITPSLKGFF IGLLSGAVVL GLTFAVLIAI SQIDKVQRSL 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 2011 T HA 0.000 nan 4.350 nan 0.000 0.228 2011 T C 0.000 174.737 174.700 0.062 0.000 1.109 2011 T CA 0.000 62.128 62.100 0.047 0.000 1.349 2011 T CB 0.000 68.887 68.868 0.032 0.000 0.612 2012 I N 0.637 121.250 120.570 0.073 0.000 2.359 2012 I HA 0.847 5.017 4.170 -0.000 0.000 0.294 2012 I C 0.087 176.243 176.117 0.066 0.000 0.987 2012 I CA -0.469 60.886 61.300 0.092 0.000 1.225 2012 I CB 1.792 39.876 38.000 0.141 0.000 1.366 2012 I HN 0.655 nan 8.210 nan 0.000 0.466 2013 T N 3.494 118.081 114.554 0.057 0.000 2.797 2013 T HA 0.503 4.853 4.350 -0.000 0.000 0.279 2013 T C -1.671 173.057 174.700 0.047 0.000 0.991 2013 T CA -1.835 60.289 62.100 0.040 0.000 0.979 2013 T CB 1.745 70.626 68.868 0.021 0.000 0.943 2013 T HN 0.562 nan 8.240 nan 0.000 0.444 2014 P HA -0.262 nan 4.420 nan 0.000 0.236 2014 P C 1.503 178.836 177.300 0.054 0.000 1.136 2014 P CA 1.823 64.952 63.100 0.048 0.000 0.948 2014 P CB -0.058 31.662 31.700 0.033 0.000 0.766 2015 S N -1.927 113.797 115.700 0.039 0.000 2.453 2015 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 2015 S C 1.804 176.436 174.600 0.054 0.000 1.005 2015 S CA 0.601 58.823 58.200 0.035 0.000 0.949 2015 S CB -0.680 62.522 63.200 0.002 0.000 0.774 2015 S HN 0.157 nan 8.310 nan 0.000 0.510 2016 L N 1.031 122.289 121.223 0.059 0.000 2.056 2016 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 2016 L C 2.407 179.366 176.870 0.148 0.000 1.078 2016 L CA 1.237 56.117 54.840 0.067 0.000 0.749 2016 L CB -0.243 41.882 42.059 0.110 0.000 0.901 2016 L HN 0.269 nan 8.230 nan 0.000 0.433 2017 K N -0.440 120.075 120.400 0.191 0.000 1.985 2017 K HA -0.136 4.183 4.320 -0.000 0.000 0.210 2017 K C 2.034 178.736 176.600 0.169 0.000 1.047 2017 K CA 1.330 57.756 56.287 0.232 0.000 0.932 2017 K CB -0.650 31.937 32.500 0.144 0.000 0.716 2017 K HN 0.378 nan 8.250 nan 0.000 0.439 2018 G N 1.570 110.438 108.800 0.113 0.000 2.556 2018 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 2018 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 2018 G C 1.359 176.315 174.900 0.094 0.000 1.156 2018 G CA 1.164 46.317 45.100 0.089 0.000 0.766 2018 G HN 0.308 nan 8.290 nan 0.000 0.583 2019 F N 0.872 120.778 119.950 -0.073 0.000 2.161 2019 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 2019 F C 2.292 178.022 175.800 -0.117 0.000 1.089 2019 F CA 1.112 59.021 58.000 -0.151 0.000 1.282 2019 F CB -0.472 38.347 39.000 -0.301 0.000 1.010 2019 F HN 0.176 nan 8.300 nan 0.000 0.485 2020 F N -0.026 119.777 119.950 -0.246 0.000 2.163 2020 F HA -0.129 4.398 4.527 0.000 0.000 0.297 2020 F C 2.462 178.134 175.800 -0.213 0.000 1.094 2020 F CA 0.910 58.716 58.000 -0.323 0.000 1.290 2020 F CB -0.380 38.539 39.000 -0.134 0.000 1.017 2020 F HN -0.116 nan 8.300 nan 0.000 0.483 2021 I N -0.069 120.552 120.570 0.084 0.000 2.335 2021 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 2021 I C 2.692 178.805 176.117 -0.007 0.000 1.129 2021 I CA 1.353 62.675 61.300 0.036 0.000 1.402 2021 I CB -1.044 36.982 38.000 0.044 0.000 1.069 2021 I HN 0.205 nan 8.210 nan 0.000 0.424 2022 G N 1.318 110.096 108.800 -0.037 0.000 2.459 2022 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 2022 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 2022 G C 1.635 176.494 174.900 -0.068 0.000 1.183 2022 G CA 0.919 45.995 45.100 -0.040 0.000 0.776 2022 G HN 0.320 nan 8.290 nan 0.000 0.552 2023 L N 0.105 121.234 121.223 -0.156 0.000 2.012 2023 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 2023 L C 2.562 179.403 176.870 -0.049 0.000 1.073 2023 L CA 1.884 56.654 54.840 -0.117 0.000 0.748 2023 L CB -0.679 41.282 42.059 -0.164 0.000 0.891 2023 L HN 0.192 nan 8.230 nan 0.000 0.431 2024 L N -0.434 120.768 121.223 -0.036 0.000 1.971 2024 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 2024 L C 2.594 179.458 176.870 -0.010 0.000 1.072 2024 L CA 2.335 57.164 54.840 -0.019 0.000 0.758 2024 L CB -1.091 40.960 42.059 -0.013 0.000 0.889 2024 L HN 0.415 nan 8.230 nan 0.000 0.433 2025 S N -0.176 115.520 115.700 -0.006 0.000 2.392 2025 S HA -0.209 4.261 4.470 -0.000 0.000 0.232 2025 S C 1.891 176.495 174.600 0.007 0.000 1.041 2025 S CA 1.225 59.426 58.200 0.002 0.000 1.026 2025 S CB -1.216 61.987 63.200 0.005 0.000 0.845 2025 S HN 0.742 nan 8.310 nan 0.000 0.465 2026 G N 1.324 110.125 108.800 0.002 0.000 2.414 2026 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.215 2026 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.215 2026 G C 1.612 176.525 174.900 0.021 0.000 1.188 2026 G CA 0.857 45.965 45.100 0.013 0.000 0.783 2026 G HN 0.595 nan 8.290 nan 0.000 0.537 2027 A N 0.229 123.055 122.820 0.010 0.000 1.892 2027 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 2027 A C 2.631 180.229 177.584 0.024 0.000 1.188 2027 A CA 2.127 54.172 52.037 0.014 0.000 0.631 2027 A CB -0.872 18.127 19.000 -0.002 0.000 0.822 2027 A HN 0.294 nan 8.150 nan 0.000 0.447 2028 V N -0.321 119.603 119.914 0.017 0.000 2.231 2028 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 2028 V C 2.585 178.696 176.094 0.029 0.000 1.054 2028 V CA 2.337 64.648 62.300 0.019 0.000 1.015 2028 V CB -0.976 30.854 31.823 0.012 0.000 0.638 2028 V HN 0.404 nan 8.190 nan 0.000 0.444 2029 V N -0.664 119.267 119.914 0.030 0.000 2.427 2029 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 2029 V C 2.287 178.415 176.094 0.056 0.000 1.051 2029 V CA 1.883 64.202 62.300 0.032 0.000 1.048 2029 V CB -0.602 31.236 31.823 0.026 0.000 0.666 2029 V HN 0.484 nan 8.190 nan 0.000 0.456 2030 L N 1.254 122.524 121.223 0.077 0.000 2.056 2030 L HA 0.035 4.374 4.340 -0.000 0.000 0.207 2030 L C 2.345 179.332 176.870 0.195 0.000 1.078 2030 L CA 2.310 57.237 54.840 0.145 0.000 0.749 2030 L CB -1.137 40.997 42.059 0.126 0.000 0.901 2030 L HN 0.266 nan 8.230 nan 0.000 0.433 2031 G N -0.474 108.395 108.800 0.115 0.000 2.433 2031 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 2031 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 2031 G C 1.560 176.526 174.900 0.109 0.000 1.186 2031 G CA 0.926 46.088 45.100 0.103 0.000 0.779 2031 G HN 0.378 nan 8.290 nan 0.000 0.543 2032 L N 1.060 122.325 121.223 0.070 0.000 2.012 2032 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 2032 L C 2.968 179.865 176.870 0.045 0.000 1.073 2032 L CA 2.781 57.649 54.840 0.048 0.000 0.748 2032 L CB -1.135 40.940 42.059 0.027 0.000 0.891 2032 L HN 0.238 nan 8.230 nan 0.000 0.431 2033 T N -0.379 114.197 114.554 0.038 0.000 2.597 2033 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 2033 T C 1.665 176.312 174.700 -0.088 0.000 1.053 2033 T CA 2.370 64.446 62.100 -0.040 0.000 1.165 2033 T CB -0.641 68.185 68.868 -0.070 0.000 0.863 2033 T HN 0.290 nan 8.240 nan 0.000 0.427 2034 F N 1.362 121.312 119.950 -0.000 0.000 2.084 2034 F HA 0.040 4.567 4.527 0.000 0.000 0.296 2034 F C 2.660 178.460 175.800 -0.001 0.000 1.111 2034 F CA 0.942 58.942 58.000 -0.000 0.000 1.224 2034 F CB -0.981 38.019 39.000 -0.000 0.000 0.991 2034 F HN 0.123 nan 8.300 nan 0.000 0.471 2035 A N 0.391 123.323 122.820 0.186 0.000 1.863 2035 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 2035 A C 2.359 179.978 177.584 0.059 0.000 1.233 2035 A CA 2.815 54.913 52.037 0.101 0.000 0.655 2035 A CB -1.466 17.576 19.000 0.069 0.000 0.839 2035 A HN 0.169 nan 8.150 nan 0.000 0.454 2036 V N 0.083 120.015 119.914 0.031 0.000 2.233 2036 V HA -0.359 3.761 4.120 -0.000 0.000 0.252 2036 V C 2.632 178.721 176.094 -0.007 0.000 1.063 2036 V CA 2.445 64.748 62.300 0.005 0.000 1.032 2036 V CB -0.924 30.892 31.823 -0.011 0.000 0.645 2036 V HN 0.583 nan 8.190 nan 0.000 0.446 2037 L N -0.955 120.248 121.223 -0.034 0.000 2.017 2037 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 2037 L C 2.385 179.251 176.870 -0.006 0.000 1.073 2037 L CA 1.727 56.537 54.840 -0.051 0.000 0.745 2037 L CB -0.573 41.404 42.059 -0.137 0.000 0.894 2037 L HN 0.291 nan 8.230 nan 0.000 0.432 2038 I N 0.044 120.638 120.570 0.039 0.000 2.194 2038 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 2038 I C 2.840 178.979 176.117 0.036 0.000 1.093 2038 I CA 1.330 62.668 61.300 0.064 0.000 1.355 2038 I CB -0.548 37.511 38.000 0.099 0.000 1.046 2038 I HN 0.239 nan 8.210 nan 0.000 0.413 2039 A N 1.260 124.097 122.820 0.029 0.000 1.845 2039 A HA -0.175 4.144 4.320 -0.000 0.000 0.215 2039 A C 2.268 179.857 177.584 0.010 0.000 1.195 2039 A CA 1.572 53.620 52.037 0.018 0.000 0.616 2039 A CB -0.956 18.053 19.000 0.016 0.000 0.832 2039 A HN 0.385 nan 8.150 nan 0.000 0.443 2040 I N 0.084 120.655 120.570 0.003 0.000 2.530 2040 I HA -0.219 3.951 4.170 -0.000 0.000 0.257 2040 I C 2.320 178.436 176.117 -0.001 0.000 1.179 2040 I CA 1.230 62.528 61.300 -0.003 0.000 1.440 2040 I CB -0.142 37.852 38.000 -0.011 0.000 1.087 2040 I HN 0.214 nan 8.210 nan 0.000 0.440 2041 S N -0.261 115.440 115.700 0.002 0.000 2.446 2041 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 2041 S C 1.892 176.497 174.600 0.008 0.000 1.016 2041 S CA 0.758 58.960 58.200 0.004 0.000 0.943 2041 S CB 0.061 63.267 63.200 0.009 0.000 0.786 2041 S HN 0.487 nan 8.310 nan 0.000 0.508 2042 Q N 0.398 120.204 119.800 0.010 0.000 2.061 2042 Q HA 0.051 4.391 4.340 -0.000 0.000 0.195 2042 Q C 1.897 177.901 176.000 0.006 0.000 0.967 2042 Q CA 0.777 56.586 55.803 0.010 0.000 0.829 2042 Q CB -0.190 28.555 28.738 0.012 0.000 0.900 2042 Q HN 0.387 nan 8.270 nan 0.000 0.450 2043 I N 1.394 121.967 120.570 0.005 0.000 2.118 2043 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 2043 I C 1.143 177.262 176.117 0.002 0.000 1.070 2043 I CA 1.329 62.631 61.300 0.003 0.000 1.327 2043 I CB -0.837 37.164 38.000 0.003 0.000 1.034 2043 I HN 0.176 nan 8.210 nan 0.000 0.405 2044 D N 2.220 122.621 120.400 0.001 0.000 2.485 2044 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 2044 D C -0.033 176.267 176.300 0.001 0.000 1.112 2044 D CA -0.186 53.814 54.000 0.000 0.000 0.911 2044 D CB 0.499 41.297 40.800 -0.002 0.000 1.019 2044 D HN 0.139 nan 8.370 nan 0.000 0.516 2045 K N 0.829 121.230 120.400 0.002 0.000 2.168 2045 K HA 0.286 4.606 4.320 -0.000 0.000 0.258 2045 K C -0.073 176.528 176.600 0.002 0.000 1.010 2045 K CA -0.739 55.550 56.287 0.003 0.000 0.929 2045 K CB 1.539 34.041 32.500 0.003 0.000 0.998 2045 K HN 0.110 nan 8.250 nan 0.000 0.479 2046 V N 3.403 123.318 119.914 0.002 0.000 2.455 2046 V HA -0.011 4.109 4.120 -0.000 0.000 0.273 2046 V C 0.072 176.167 176.094 0.002 0.000 1.045 2046 V CA -0.502 61.799 62.300 0.002 0.000 0.976 2046 V CB 0.697 32.521 31.823 0.002 0.000 0.993 2046 V HN 0.685 nan 8.190 nan 0.000 0.475 2047 Q N 4.791 124.592 119.800 0.001 0.000 2.239 2047 Q HA 0.413 4.753 4.340 -0.000 0.000 0.286 2047 Q C -0.142 175.859 176.000 0.001 0.000 1.102 2047 Q CA 0.051 55.855 55.803 0.001 0.000 0.936 2047 Q CB 0.246 28.984 28.738 0.001 0.000 1.127 2047 Q HN 0.550 nan 8.270 nan 0.000 0.380 2048 R N 1.353 121.854 120.500 0.002 0.000 2.604 2048 R HA 0.433 4.773 4.340 -0.000 0.000 0.261 2048 R C -1.846 174.456 176.300 0.002 0.000 1.080 2048 R CA -0.200 55.901 56.100 0.002 0.000 0.917 2048 R CB 2.163 32.464 30.300 0.002 0.000 1.252 2048 R HN 0.571 nan 8.270 nan 0.000 0.456 2049 S N 3.232 118.933 115.700 0.002 0.000 2.575 2049 S HA 0.665 5.135 4.470 -0.000 0.000 0.278 2049 S C -1.162 173.439 174.600 0.002 0.000 1.139 2049 S CA -0.659 57.542 58.200 0.002 0.000 0.954 2049 S CB 1.099 64.300 63.200 0.001 0.000 1.054 2049 S HN 0.434 nan 8.310 nan 0.000 0.483 2050 L N 0.000 121.224 121.223 0.002 0.000 2.949 2050 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2050 L CA 0.000 54.841 54.840 0.002 0.000 0.813 2050 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2050 L HN 0.000 nan 8.230 nan 0.000 0.502