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_J 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 E N 0.995 121.197 120.200 0.004 0.000 2.077 4 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 4 E C 2.224 178.827 176.600 0.005 0.000 0.989 4 E CA 1.400 57.803 56.400 0.005 0.000 0.800 4 E CB -0.380 29.322 29.700 0.003 0.000 0.746 4 E HN 0.682 nan 8.360 nan 0.000 0.452 5 A N 1.713 124.534 122.820 0.001 0.000 1.877 5 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 5 A C 2.462 180.047 177.584 0.002 0.000 1.186 5 A CA 2.065 54.101 52.037 -0.002 0.000 0.620 5 A CB -0.618 18.378 19.000 -0.007 0.000 0.822 5 A HN 0.271 nan 8.150 nan 0.000 0.443 6 A N -0.390 122.432 122.820 0.004 0.000 1.933 6 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 6 A C 2.029 179.623 177.584 0.016 0.000 1.175 6 A CA 1.896 53.938 52.037 0.008 0.000 0.628 6 A CB -0.544 18.461 19.000 0.007 0.000 0.814 6 A HN 0.699 nan 8.150 nan 0.000 0.444 7 E N -0.129 120.080 120.200 0.015 0.000 2.051 7 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 7 E C 2.007 178.625 176.600 0.031 0.000 0.991 7 E CA 1.445 57.857 56.400 0.020 0.000 0.799 7 E CB -0.116 29.593 29.700 0.016 0.000 0.748 7 E HN 0.606 nan 8.360 nan 0.000 0.449 8 K N -0.036 120.381 120.400 0.029 0.000 2.026 8 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 8 K C 2.168 178.808 176.600 0.066 0.000 1.048 8 K CA 1.067 57.379 56.287 0.042 0.000 0.929 8 K CB -0.156 32.359 32.500 0.024 0.000 0.713 8 K HN 0.147 nan 8.250 nan 0.000 0.439 9 A N 1.391 124.236 122.820 0.043 0.000 1.902 9 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 9 A C 2.339 179.985 177.584 0.103 0.000 1.181 9 A CA 1.921 53.992 52.037 0.057 0.000 0.623 9 A CB -0.673 18.337 19.000 0.018 0.000 0.818 9 A HN 0.357 nan 8.150 nan 0.000 0.443 10 A N -0.236 122.625 122.820 0.068 0.000 1.902 10 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 10 A C 2.101 179.724 177.584 0.065 0.000 1.181 10 A CA 1.795 53.868 52.037 0.060 0.000 0.623 10 A CB -0.411 18.610 19.000 0.036 0.000 0.818 10 A HN 0.548 nan 8.150 nan 0.000 0.443 11 K N -1.854 118.587 120.400 0.069 0.000 2.097 11 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 11 K C 1.927 178.568 176.600 0.067 0.000 1.049 11 K CA 1.588 57.908 56.287 0.055 0.000 0.933 11 K CB -0.337 32.194 32.500 0.051 0.000 0.717 11 K HN 0.633 nan 8.250 nan 0.000 0.442 12 Y N 1.387 121.687 120.300 -0.000 0.000 2.145 12 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 12 Y C 2.255 178.155 175.900 -0.000 0.000 1.145 12 Y CA 1.530 59.630 58.100 -0.000 0.000 1.148 12 Y CB -0.294 38.166 38.460 -0.000 0.000 0.981 12 Y HN 0.038 nan 8.280 nan 0.000 0.507 13 A N 0.528 123.437 122.820 0.148 0.000 1.908 13 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 13 A C 2.398 179.966 177.584 -0.026 0.000 1.181 13 A CA 2.040 54.115 52.037 0.063 0.000 0.627 13 A CB -1.548 17.503 19.000 0.084 0.000 0.818 13 A HN 0.622 nan 8.150 nan 0.000 0.445 14 A N -0.732 122.077 122.820 -0.018 0.000 1.902 14 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 14 A C 1.965 179.507 177.584 -0.070 0.000 1.181 14 A CA 2.074 54.091 52.037 -0.033 0.000 0.623 14 A CB -0.442 18.549 19.000 -0.015 0.000 0.818 14 A HN 0.450 nan 8.150 nan 0.000 0.443 15 E N -0.080 120.051 120.200 -0.115 0.000 2.072 15 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 15 E C 2.198 178.690 176.600 -0.180 0.000 0.985 15 E CA 1.289 57.602 56.400 -0.145 0.000 0.801 15 E CB -0.474 29.116 29.700 -0.182 0.000 0.750 15 E HN 0.513 nan 8.360 nan 0.000 0.452 16 A N 0.582 123.246 122.820 -0.259 0.000 1.902 16 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 16 A C 2.369 179.889 177.584 -0.107 0.000 1.181 16 A CA 2.024 53.933 52.037 -0.214 0.000 0.623 16 A CB -0.847 18.009 19.000 -0.240 0.000 0.818 16 A HN 0.300 nan 8.150 nan 0.000 0.443 17 A N -0.391 122.383 122.820 -0.078 0.000 1.930 17 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 17 A C 2.018 179.577 177.584 -0.042 0.000 1.175 17 A CA 1.759 53.770 52.037 -0.045 0.000 0.627 17 A CB -0.527 18.457 19.000 -0.028 0.000 0.815 17 A HN 0.692 nan 8.150 nan 0.000 0.443 18 E N 0.185 120.355 120.200 -0.050 0.000 2.085 18 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 18 E C 1.878 178.454 176.600 -0.041 0.000 0.994 18 E CA 1.559 57.935 56.400 -0.041 0.000 0.801 18 E CB -0.124 29.549 29.700 -0.044 0.000 0.743 18 E HN 0.632 nan 8.360 nan 0.000 0.453 19 K N -0.025 120.343 120.400 -0.053 0.000 2.097 19 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 19 K C 2.135 178.714 176.600 -0.035 0.000 1.050 19 K CA 0.942 57.202 56.287 -0.046 0.000 0.938 19 K CB -0.071 32.394 32.500 -0.058 0.000 0.718 19 K HN 0.139 nan 8.250 nan 0.000 0.442 20 A N 1.618 124.416 122.820 -0.035 0.000 1.898 20 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 20 A C 2.398 179.970 177.584 -0.019 0.000 1.181 20 A CA 1.630 53.653 52.037 -0.024 0.000 0.620 20 A CB -0.641 18.346 19.000 -0.022 0.000 0.819 20 A HN 0.302 nan 8.150 nan 0.000 0.442 21 A N 0.001 122.809 122.820 -0.021 0.000 1.883 21 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 21 A C 2.121 179.697 177.584 -0.015 0.000 1.186 21 A CA 1.978 54.005 52.037 -0.016 0.000 0.624 21 A CB -0.464 18.526 19.000 -0.016 0.000 0.822 21 A HN 0.544 nan 8.150 nan 0.000 0.444 22 K N -0.169 120.220 120.400 -0.018 0.000 2.057 22 K HA 0.095 4.415 4.320 -0.000 0.000 0.206 22 K C 1.355 177.947 176.600 -0.013 0.000 1.050 22 K CA 0.555 56.833 56.287 -0.015 0.000 0.935 22 K CB -0.432 32.058 32.500 -0.017 0.000 0.715 22 K HN 0.523 nan 8.250 nan 0.000 0.439 25 A N 0.000 122.816 122.820 -0.007 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 -0.006 0.000 0.000 25 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000