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 3cba_1_B DATA FIRST_RESID 1 DATA SEQUENCE AXAEAAEKAA KYAAEAAEKA AKAXA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 4 E N 0.805 121.008 120.200 0.004 0.000 2.106 4 E HA -0.056 4.294 4.350 0.000 0.000 0.192 4 E C 2.179 178.782 176.600 0.005 0.000 0.984 4 E CA 1.302 57.705 56.400 0.005 0.000 0.806 4 E CB -0.215 29.487 29.700 0.003 0.000 0.750 4 E HN 0.661 nan 8.360 nan 0.000 0.458 5 A N 1.439 124.260 122.820 0.002 0.000 1.929 5 A HA 0.020 4.340 4.320 0.000 0.000 0.216 5 A C 2.400 179.986 177.584 0.004 0.000 1.176 5 A CA 1.568 53.604 52.037 -0.001 0.000 0.628 5 A CB -0.384 18.613 19.000 -0.005 0.000 0.816 5 A HN 0.249 nan 8.150 nan 0.000 0.444 6 A N -0.135 122.688 122.820 0.006 0.000 1.902 6 A HA -0.183 4.137 4.320 0.000 0.000 0.217 6 A C 2.026 179.620 177.584 0.017 0.000 1.181 6 A CA 1.775 53.818 52.037 0.011 0.000 0.623 6 A CB -0.549 18.456 19.000 0.009 0.000 0.818 6 A HN 0.663 nan 8.150 nan 0.000 0.443 7 E N -0.131 120.078 120.200 0.015 0.000 2.110 7 E HA -0.249 4.101 4.350 0.000 0.000 0.193 7 E C 2.065 178.682 176.600 0.029 0.000 0.988 7 E CA 1.534 57.946 56.400 0.020 0.000 0.804 7 E CB -0.134 29.575 29.700 0.015 0.000 0.745 7 E HN 0.628 nan 8.360 nan 0.000 0.458 8 K N -0.009 120.407 120.400 0.027 0.000 2.057 8 K HA -0.130 4.190 4.320 0.000 0.000 0.206 8 K C 2.070 178.706 176.600 0.061 0.000 1.050 8 K CA 1.112 57.422 56.287 0.037 0.000 0.935 8 K CB -0.174 32.337 32.500 0.019 0.000 0.715 8 K HN 0.160 nan 8.250 nan 0.000 0.439 9 A N 1.134 123.981 122.820 0.044 0.000 1.877 9 A HA -0.121 4.199 4.320 0.000 0.000 0.216 9 A C 2.338 179.983 177.584 0.101 0.000 1.186 9 A CA 1.945 54.019 52.037 0.062 0.000 0.620 9 A CB -0.877 18.139 19.000 0.027 0.000 0.822 9 A HN 0.481 nan 8.150 nan 0.000 0.443 10 A N -0.247 122.613 122.820 0.066 0.000 1.902 10 A HA -0.186 4.134 4.320 0.000 0.000 0.217 10 A C 2.115 179.735 177.584 0.060 0.000 1.181 10 A CA 1.922 53.992 52.037 0.055 0.000 0.623 10 A CB -0.460 18.560 19.000 0.034 0.000 0.818 10 A HN 0.554 nan 8.150 nan 0.000 0.443 11 K N -1.873 118.566 120.400 0.064 0.000 2.097 11 K HA -0.161 4.159 4.320 0.000 0.000 0.206 11 K C 1.958 178.602 176.600 0.073 0.000 1.049 11 K CA 1.684 58.005 56.287 0.055 0.000 0.933 11 K CB -0.363 32.169 32.500 0.054 0.000 0.717 11 K HN 0.648 nan 8.250 nan 0.000 0.442 12 Y N 1.277 121.577 120.300 -0.000 0.000 2.145 12 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 12 Y C 2.207 178.107 175.900 -0.000 0.000 1.145 12 Y CA 1.502 59.602 58.100 -0.000 0.000 1.148 12 Y CB -0.257 38.203 38.460 -0.000 0.000 0.981 12 Y HN 0.043 nan 8.280 nan 0.000 0.507 13 A N 0.584 123.475 122.820 0.118 0.000 1.908 13 A HA -0.169 4.151 4.320 0.000 0.000 0.218 13 A C 2.384 179.932 177.584 -0.060 0.000 1.181 13 A CA 1.967 54.016 52.037 0.021 0.000 0.627 13 A CB -1.516 17.526 19.000 0.069 0.000 0.818 13 A HN 0.627 nan 8.150 nan 0.000 0.445 14 A N -0.545 122.253 122.820 -0.036 0.000 1.930 14 A HA -0.123 4.198 4.320 0.000 0.000 0.217 14 A C 1.922 179.457 177.584 -0.081 0.000 1.175 14 A CA 1.517 53.528 52.037 -0.044 0.000 0.627 14 A CB -0.375 18.613 19.000 -0.020 0.000 0.815 14 A HN 0.509 nan 8.150 nan 0.000 0.443 15 E N -0.099 120.027 120.200 -0.124 0.000 2.150 15 E HA -0.100 4.250 4.350 0.000 0.000 0.193 15 E C 2.260 178.739 176.600 -0.202 0.000 0.985 15 E CA 1.080 57.388 56.400 -0.154 0.000 0.814 15 E CB -0.347 29.247 29.700 -0.177 0.000 0.752 15 E HN 0.604 nan 8.360 nan 0.000 0.466 16 A N 1.428 124.079 122.820 -0.282 0.000 1.929 16 A HA 0.047 4.367 4.320 0.000 0.000 0.216 16 A C 2.406 179.914 177.584 -0.127 0.000 1.176 16 A CA 1.469 53.355 52.037 -0.251 0.000 0.628 16 A CB -0.361 18.458 19.000 -0.302 0.000 0.816 16 A HN 0.248 nan 8.150 nan 0.000 0.444 17 A N -0.013 122.748 122.820 -0.097 0.000 1.877 17 A HA -0.197 4.124 4.320 0.000 0.000 0.216 17 A C 2.030 179.583 177.584 -0.052 0.000 1.186 17 A CA 1.833 53.836 52.037 -0.057 0.000 0.620 17 A CB -0.594 18.382 19.000 -0.040 0.000 0.822 17 A HN 0.665 nan 8.150 nan 0.000 0.443 18 E N -0.200 119.964 120.200 -0.059 0.000 2.085 18 E HA -0.252 4.098 4.350 0.000 0.000 0.194 18 E C 1.980 178.552 176.600 -0.046 0.000 0.994 18 E CA 1.583 57.955 56.400 -0.047 0.000 0.801 18 E CB -0.121 29.551 29.700 -0.048 0.000 0.743 18 E HN 0.585 nan 8.360 nan 0.000 0.453 19 K N -0.040 120.323 120.400 -0.061 0.000 2.057 19 K HA -0.132 4.188 4.320 0.000 0.000 0.207 19 K C 2.033 178.609 176.600 -0.039 0.000 1.049 19 K CA 1.304 57.559 56.287 -0.052 0.000 0.931 19 K CB -0.162 32.297 32.500 -0.068 0.000 0.714 19 K HN 0.203 nan 8.250 nan 0.000 0.440 20 A N 0.860 123.655 122.820 -0.041 0.000 1.898 20 A HA -0.103 4.218 4.320 0.000 0.000 0.216 20 A C 2.295 179.865 177.584 -0.023 0.000 1.181 20 A CA 1.796 53.816 52.037 -0.029 0.000 0.620 20 A CB -0.770 18.213 19.000 -0.028 0.000 0.819 20 A HN 0.363 nan 8.150 nan 0.000 0.442 21 A N -0.118 122.688 122.820 -0.024 0.000 1.908 21 A HA -0.194 4.126 4.320 0.000 0.000 0.218 21 A C 2.118 179.692 177.584 -0.017 0.000 1.181 21 A CA 1.952 53.978 52.037 -0.019 0.000 0.627 21 A CB -0.418 18.570 19.000 -0.019 0.000 0.818 21 A HN 0.549 nan 8.150 nan 0.000 0.445 22 K N -0.316 120.072 120.400 -0.020 0.000 2.155 22 K HA 0.172 4.492 4.320 0.000 0.000 0.203 22 K C 1.271 177.862 176.600 -0.014 0.000 1.052 22 K CA 0.480 56.757 56.287 -0.016 0.000 0.948 22 K CB -0.305 32.184 32.500 -0.018 0.000 0.728 22 K HN 0.510 nan 8.250 nan 0.000 0.448 25 A N 0.000 122.815 122.820 -0.008 0.000 0.000 25 A HA 0.000 4.320 4.320 0.000 0.000 0.000 25 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 25 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000