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_f DATA FIRST_RESID 2012 DATA SEQUENCE YPIFTVRWVA VHTLAVPTIF FLGAIAAMQF IQR 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 2012 Y HA 0.000 nan 4.550 nan 0.000 0.201 2012 Y C 0.000 175.886 175.900 -0.024 0.000 1.272 2012 Y CA 0.000 58.088 58.100 -0.019 0.000 1.940 2012 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 2013 P HA 0.646 nan 4.420 nan 0.000 0.321 2013 P C -1.040 176.292 177.300 0.053 0.000 1.304 2013 P CA -0.949 62.178 63.100 0.045 0.000 0.759 2013 P CB 0.713 32.422 31.700 0.015 0.000 1.385 2014 I N -2.714 117.854 120.570 -0.002 0.000 2.377 2014 I HA 0.688 4.857 4.170 -0.002 0.000 0.293 2014 I C -1.136 175.092 176.117 0.185 0.000 0.987 2014 I CA -0.642 60.625 61.300 -0.055 0.000 1.185 2014 I CB 1.197 38.944 38.000 -0.423 0.000 1.341 2014 I HN 0.079 nan 8.210 nan 0.000 0.455 2015 F N 3.837 123.834 119.950 0.078 0.000 2.619 2015 F HA 0.399 4.925 4.527 -0.002 0.000 0.308 2015 F C 1.230 177.151 175.800 0.202 0.000 1.097 2015 F CA -0.426 57.641 58.000 0.111 0.000 0.953 2015 F CB 2.174 41.221 39.000 0.077 0.000 1.287 2015 F HN 0.749 nan 8.300 nan 0.000 0.446 2016 T N 2.122 116.231 114.554 -0.741 0.000 2.522 2016 T HA -0.253 4.096 4.350 -0.002 0.000 0.253 2016 T C 1.828 176.411 174.700 -0.195 0.000 1.218 2016 T CA 2.575 64.369 62.100 -0.510 0.000 1.155 2016 T CB -0.772 67.599 68.868 -0.829 0.000 0.855 2016 T HN 0.419 nan 8.240 nan 0.000 0.435 2017 V N 1.678 121.484 119.914 -0.180 0.000 2.250 2017 V HA -0.258 3.861 4.120 -0.002 0.000 0.240 2017 V C 2.482 178.627 176.094 0.085 0.000 1.025 2017 V CA 2.289 64.603 62.300 0.023 0.000 0.999 2017 V CB -0.739 31.174 31.823 0.150 0.000 0.646 2017 V HN 0.285 nan 8.190 nan 0.000 0.470 2018 R N -0.512 120.092 120.500 0.173 0.000 2.196 2018 R HA -0.256 4.083 4.340 -0.002 0.000 0.234 2018 R C 2.148 178.570 176.300 0.203 0.000 1.113 2018 R CA 2.752 58.964 56.100 0.186 0.000 0.899 2018 R CB -1.287 29.157 30.300 0.239 0.000 0.863 2018 R HN 0.702 nan 8.270 nan 0.000 0.430 2019 W N 0.064 121.395 121.300 0.051 0.000 2.256 2019 W HA -0.352 4.308 4.660 -0.001 0.000 0.334 2019 W C 1.940 178.470 176.519 0.018 0.000 1.310 2019 W CA 2.311 59.659 57.345 0.005 0.000 1.180 2019 W CB -0.793 28.637 29.460 -0.050 0.000 1.136 2019 W HN 0.101 nan 8.180 nan 0.000 0.469 2020 V N 1.406 121.175 119.914 -0.242 0.000 2.252 2020 V HA -0.357 3.762 4.120 -0.002 0.000 0.249 2020 V C 2.625 178.592 176.094 -0.211 0.000 1.056 2020 V CA 2.744 64.862 62.300 -0.305 0.000 1.022 2020 V CB -1.940 29.818 31.823 -0.107 0.000 0.641 2020 V HN 0.467 nan 8.190 nan 0.000 0.445 2021 A N 0.125 122.877 122.820 -0.114 0.000 1.873 2021 A HA -0.288 4.031 4.320 -0.002 0.000 0.219 2021 A C 2.390 179.915 177.584 -0.098 0.000 1.269 2021 A CA 3.075 55.064 52.037 -0.080 0.000 0.671 2021 A CB -1.230 17.747 19.000 -0.040 0.000 0.842 2021 A HN 0.341 nan 8.150 nan 0.000 0.460 2022 V N -0.635 119.223 119.914 -0.093 0.000 2.250 2022 V HA -0.354 3.766 4.120 -0.002 0.000 0.250 2022 V C 2.417 178.388 176.094 -0.206 0.000 1.060 2022 V CA 2.763 64.995 62.300 -0.114 0.000 1.030 2022 V CB -1.263 30.528 31.823 -0.053 0.000 0.643 2022 V HN 0.767 nan 8.190 nan 0.000 0.445 2023 H N -0.618 118.200 119.070 -0.420 0.000 2.462 2023 H HA -0.040 4.515 4.556 -0.001 0.000 0.292 2023 H C 2.406 177.609 175.328 -0.209 0.000 1.049 2023 H CA 1.521 57.353 56.048 -0.360 0.000 1.334 2023 H CB -0.671 28.739 29.762 -0.587 0.000 1.404 2023 H HN 0.332 nan 8.280 nan 0.000 0.544 2024 T N 0.653 115.149 114.554 -0.096 0.000 2.746 2024 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 2024 T C 2.031 176.699 174.700 -0.053 0.000 1.039 2024 T CA 1.192 63.255 62.100 -0.061 0.000 1.142 2024 T CB -0.147 68.680 68.868 -0.068 0.000 0.866 2024 T HN 0.188 nan 8.240 nan 0.000 0.444 2025 L N 0.263 121.440 121.223 -0.076 0.000 2.121 2025 L HA 0.182 4.521 4.340 -0.002 0.000 0.200 2025 L C 3.076 179.901 176.870 -0.076 0.000 1.077 2025 L CA 0.954 55.749 54.840 -0.074 0.000 0.766 2025 L CB -0.782 41.230 42.059 -0.078 0.000 0.931 2025 L HN 0.172 nan 8.230 nan 0.000 0.452 2026 A N -0.165 122.586 122.820 -0.114 0.000 2.024 2026 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 2026 A C 2.252 179.775 177.584 -0.100 0.000 1.164 2026 A CA 1.571 53.530 52.037 -0.131 0.000 0.643 2026 A CB -0.652 18.217 19.000 -0.219 0.000 0.806 2026 A HN 0.237 nan 8.150 nan 0.000 0.451 2027 V N -0.027 119.840 119.914 -0.080 0.000 2.446 2027 V HA -0.082 4.037 4.120 -0.002 0.000 0.244 2027 V C -0.148 176.016 176.094 0.118 0.000 1.039 2027 V CA 1.865 64.164 62.300 -0.002 0.000 1.045 2027 V CB -1.311 30.526 31.823 0.022 0.000 0.681 2027 V HN 0.359 nan 8.190 nan 0.000 0.459 2028 P HA -0.133 nan 4.420 nan 0.000 0.215 2028 P C 1.785 179.322 177.300 0.395 0.000 1.157 2028 P CA 1.827 65.114 63.100 0.310 0.000 0.868 2028 P CB -0.275 31.543 31.700 0.196 0.000 0.788 2029 T N 0.260 114.920 114.554 0.176 0.000 2.624 2029 T HA -0.235 4.114 4.350 -0.002 0.000 0.266 2029 T C 1.703 176.531 174.700 0.213 0.000 1.050 2029 T CA 1.635 63.817 62.100 0.135 0.000 1.163 2029 T CB -1.209 67.675 68.868 0.026 0.000 0.861 2029 T HN 0.136 nan 8.240 nan 0.000 0.443 2030 I N -0.042 120.628 120.570 0.166 0.000 2.614 2030 I HA -0.026 4.143 4.170 -0.002 0.000 0.258 2030 I C 2.050 178.295 176.117 0.213 0.000 1.189 2030 I CA 0.919 62.302 61.300 0.139 0.000 1.462 2030 I CB -0.387 37.653 38.000 0.068 0.000 1.092 2030 I HN 0.255 nan 8.210 nan 0.000 0.442 2031 F N 0.871 120.862 119.950 0.068 0.000 2.163 2031 F HA -0.214 4.312 4.527 -0.001 0.000 0.297 2031 F C 2.144 177.870 175.800 -0.124 0.000 1.094 2031 F CA 1.065 59.039 58.000 -0.043 0.000 1.290 2031 F CB 0.061 39.017 39.000 -0.075 0.000 1.017 2031 F HN -0.104 nan 8.300 nan 0.000 0.483 2032 F N 0.868 120.899 119.950 0.134 0.000 2.098 2032 F HA -0.118 4.408 4.527 -0.001 0.000 0.294 2032 F C 2.129 177.948 175.800 0.032 0.000 1.107 2032 F CA 1.095 59.094 58.000 -0.002 0.000 1.234 2032 F CB -0.999 37.962 39.000 -0.065 0.000 1.002 2032 F HN -0.174 nan 8.300 nan 0.000 0.472 2033 L N -0.226 121.130 121.223 0.222 0.000 2.137 2033 L HA -0.228 4.111 4.340 -0.002 0.000 0.213 2033 L C 2.585 179.499 176.870 0.074 0.000 1.085 2033 L CA 1.402 56.308 54.840 0.110 0.000 0.760 2033 L CB -1.357 40.751 42.059 0.081 0.000 0.893 2033 L HN 0.324 nan 8.230 nan 0.000 0.434 2034 G N -0.898 107.963 108.800 0.101 0.000 2.395 2034 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.214 2034 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.214 2034 G C 1.780 176.715 174.900 0.057 0.000 1.177 2034 G CA 0.624 45.765 45.100 0.069 0.000 0.794 2034 G HN 0.437 nan 8.290 nan 0.000 0.532 2035 A N 0.913 123.778 122.820 0.074 0.000 1.877 2035 A HA 0.060 4.380 4.320 -0.002 0.000 0.216 2035 A C 2.387 179.975 177.584 0.006 0.000 1.186 2035 A CA 1.204 53.256 52.037 0.025 0.000 0.620 2035 A CB -0.401 18.558 19.000 -0.069 0.000 0.822 2035 A HN 0.349 nan 8.150 nan 0.000 0.443 2036 I N -0.159 120.422 120.570 0.019 0.000 2.163 2036 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 2036 I C 2.982 179.072 176.117 -0.045 0.000 1.085 2036 I CA 1.218 62.520 61.300 0.004 0.000 1.347 2036 I CB -0.462 37.554 38.000 0.027 0.000 1.044 2036 I HN 0.382 nan 8.210 nan 0.000 0.408 2037 A N 0.671 123.459 122.820 -0.054 0.000 1.978 2037 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 2037 A C 2.482 179.962 177.584 -0.173 0.000 1.170 2037 A CA 1.966 53.926 52.037 -0.127 0.000 0.636 2037 A CB -0.665 18.282 19.000 -0.087 0.000 0.810 2037 A HN 0.485 nan 8.150 nan 0.000 0.448 2038 A N -0.614 122.165 122.820 -0.069 0.000 1.970 2038 A HA 0.019 4.339 4.320 -0.002 0.000 0.216 2038 A C 2.206 179.784 177.584 -0.011 0.000 1.170 2038 A CA 1.394 53.421 52.037 -0.016 0.000 0.645 2038 A CB -0.483 18.533 19.000 0.026 0.000 0.816 2038 A HN 0.532 nan 8.150 nan 0.000 0.447 2039 M N -0.480 119.102 119.600 -0.029 0.000 2.065 2039 M HA -0.261 4.218 4.480 -0.002 0.000 0.259 2039 M C 2.184 178.473 176.300 -0.018 0.000 1.071 2039 M CA 1.808 57.102 55.300 -0.011 0.000 1.109 2039 M CB -0.978 31.614 32.600 -0.014 0.000 1.313 2039 M HN 0.443 nan 8.290 nan 0.000 0.408 2040 Q N -0.486 119.254 119.800 -0.099 0.000 2.421 2040 Q HA -0.195 4.144 4.340 -0.002 0.000 0.215 2040 Q C 1.591 177.593 176.000 0.003 0.000 0.994 2040 Q CA 1.461 57.190 55.803 -0.123 0.000 0.909 2040 Q CB -0.437 28.133 28.738 -0.281 0.000 0.920 2040 Q HN 0.608 nan 8.270 nan 0.000 0.451 2041 F N -0.302 119.653 119.950 0.009 0.000 2.717 2041 F HA 0.210 4.736 4.527 -0.001 0.000 0.295 2041 F C 1.295 177.099 175.800 0.006 0.000 1.117 2041 F CA -0.943 57.061 58.000 0.007 0.000 1.361 2041 F CB 0.667 39.671 39.000 0.007 0.000 1.112 2041 F HN 0.041 nan 8.300 nan 0.000 0.594 2042 I N 1.575 122.254 120.570 0.182 0.000 2.948 2042 I HA -0.094 4.075 4.170 -0.002 0.000 0.290 2042 I C 0.284 176.449 176.117 0.080 0.000 1.226 2042 I CA 0.098 61.461 61.300 0.105 0.000 1.413 2042 I CB 0.718 38.758 38.000 0.067 0.000 1.352 2042 I HN 0.121 nan 8.210 nan 0.000 0.597 2043 Q N 7.005 126.837 119.800 0.053 0.000 2.226 2043 Q HA 0.454 4.793 4.340 -0.002 0.000 0.256 2043 Q C -0.612 175.404 176.000 0.027 0.000 0.962 2043 Q CA -0.474 55.351 55.803 0.036 0.000 0.887 2043 Q CB 1.359 30.111 28.738 0.024 0.000 1.282 2043 Q HN 0.849 nan 8.270 nan 0.000 0.449 2044 R N 0.000 120.513 120.500 0.022 0.000 2.786 2044 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 2044 R CA 0.000 56.110 56.100 0.017 0.000 0.921 2044 R CB 0.000 30.308 30.300 0.013 0.000 0.687 2044 R HN 0.000 nan 8.270 nan 0.000 0.535