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 3cay_1_A 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 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 4 E N 0.958 121.161 120.200 0.005 0.000 2.077 4 E HA -0.133 4.217 4.350 0.000 0.000 0.193 4 E C 2.229 178.834 176.600 0.007 0.000 0.989 4 E CA 1.495 57.899 56.400 0.006 0.000 0.800 4 E CB -0.351 29.351 29.700 0.004 0.000 0.746 4 E HN 0.683 nan 8.360 nan 0.000 0.452 5 A N 1.524 124.346 122.820 0.003 0.000 1.898 5 A HA -0.043 4.277 4.320 0.000 0.000 0.216 5 A C 2.438 180.026 177.584 0.005 0.000 1.181 5 A CA 1.902 53.939 52.037 0.001 0.000 0.620 5 A CB -0.543 18.454 19.000 -0.004 0.000 0.819 5 A HN 0.266 nan 8.150 nan 0.000 0.442 6 A N -0.344 122.480 122.820 0.007 0.000 1.933 6 A HA -0.201 4.119 4.320 0.000 0.000 0.218 6 A C 2.030 179.625 177.584 0.018 0.000 1.175 6 A CA 1.836 53.879 52.037 0.011 0.000 0.628 6 A CB -0.544 18.462 19.000 0.009 0.000 0.814 6 A HN 0.677 nan 8.150 nan 0.000 0.444 7 E N 0.000 120.211 120.200 0.017 0.000 2.077 7 E HA -0.223 4.127 4.350 0.000 0.000 0.193 7 E C 1.949 178.568 176.600 0.032 0.000 0.989 7 E CA 1.463 57.876 56.400 0.022 0.000 0.800 7 E CB -0.108 29.602 29.700 0.017 0.000 0.746 7 E HN 0.634 nan 8.360 nan 0.000 0.452 8 K N 0.080 120.498 120.400 0.031 0.000 2.057 8 K HA -0.127 4.193 4.320 0.000 0.000 0.207 8 K C 2.188 178.831 176.600 0.073 0.000 1.049 8 K CA 1.038 57.352 56.287 0.046 0.000 0.931 8 K CB -0.154 32.363 32.500 0.029 0.000 0.714 8 K HN 0.121 nan 8.250 nan 0.000 0.440 9 A N 1.671 124.522 122.820 0.051 0.000 1.877 9 A HA -0.150 4.170 4.320 0.000 0.000 0.216 9 A C 2.406 180.055 177.584 0.107 0.000 1.186 9 A CA 1.960 54.038 52.037 0.068 0.000 0.620 9 A CB -0.751 18.265 19.000 0.028 0.000 0.822 9 A HN 0.341 nan 8.150 nan 0.000 0.443 10 A N -0.349 122.512 122.820 0.069 0.000 1.902 10 A HA -0.159 4.161 4.320 0.000 0.000 0.217 10 A C 2.112 179.733 177.584 0.060 0.000 1.181 10 A CA 1.837 53.909 52.037 0.058 0.000 0.623 10 A CB -0.435 18.586 19.000 0.035 0.000 0.818 10 A HN 0.548 nan 8.150 nan 0.000 0.443 11 K N -1.809 118.629 120.400 0.064 0.000 2.057 11 K HA -0.172 4.149 4.320 0.000 0.000 0.207 11 K C 1.947 178.581 176.600 0.057 0.000 1.049 11 K CA 1.704 58.021 56.287 0.050 0.000 0.931 11 K CB -0.380 32.150 32.500 0.050 0.000 0.714 11 K HN 0.619 nan 8.250 nan 0.000 0.440 12 Y N 1.369 121.669 120.300 -0.000 0.000 2.128 12 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 12 Y C 2.244 178.144 175.900 -0.000 0.000 1.154 12 Y CA 1.673 59.773 58.100 -0.000 0.000 1.149 12 Y CB -0.345 38.115 38.460 -0.000 0.000 0.976 12 Y HN 0.062 nan 8.280 nan 0.000 0.505 13 A N 0.426 123.309 122.820 0.105 0.000 1.908 13 A HA -0.179 4.141 4.320 0.000 0.000 0.218 13 A C 2.409 179.963 177.584 -0.049 0.000 1.181 13 A CA 2.039 54.095 52.037 0.031 0.000 0.627 13 A CB -1.558 17.485 19.000 0.072 0.000 0.818 13 A HN 0.631 nan 8.150 nan 0.000 0.445 14 A N -0.491 122.308 122.820 -0.035 0.000 1.877 14 A HA -0.205 4.115 4.320 0.000 0.000 0.216 14 A C 2.036 179.571 177.584 -0.081 0.000 1.186 14 A CA 1.933 53.944 52.037 -0.043 0.000 0.620 14 A CB -0.555 18.432 19.000 -0.022 0.000 0.822 14 A HN 0.658 nan 8.150 nan 0.000 0.443 15 E N -0.440 119.683 120.200 -0.127 0.000 2.106 15 E HA -0.039 4.311 4.350 0.000 0.000 0.192 15 E C 2.111 178.595 176.600 -0.194 0.000 0.984 15 E CA 0.880 57.188 56.400 -0.153 0.000 0.806 15 E CB -0.233 29.365 29.700 -0.169 0.000 0.750 15 E HN 0.548 nan 8.360 nan 0.000 0.458 16 A N 1.072 123.721 122.820 -0.284 0.000 1.902 16 A HA -0.108 4.212 4.320 0.000 0.000 0.217 16 A C 2.381 179.894 177.584 -0.119 0.000 1.181 16 A CA 1.735 53.629 52.037 -0.238 0.000 0.623 16 A CB -0.787 18.045 19.000 -0.280 0.000 0.818 16 A HN 0.395 nan 8.150 nan 0.000 0.443 17 A N -0.386 122.380 122.820 -0.089 0.000 1.902 17 A HA -0.179 4.141 4.320 0.000 0.000 0.217 17 A C 2.029 179.584 177.584 -0.048 0.000 1.181 17 A CA 1.792 53.798 52.037 -0.052 0.000 0.623 17 A CB -0.564 18.415 19.000 -0.036 0.000 0.818 17 A HN 0.680 nan 8.150 nan 0.000 0.443 18 E N 0.054 120.220 120.200 -0.056 0.000 2.085 18 E HA -0.244 4.106 4.350 0.000 0.000 0.194 18 E C 1.935 178.508 176.600 -0.045 0.000 0.994 18 E CA 1.567 57.939 56.400 -0.046 0.000 0.801 18 E CB -0.120 29.550 29.700 -0.049 0.000 0.743 18 E HN 0.629 nan 8.360 nan 0.000 0.453 19 K N -0.045 120.320 120.400 -0.059 0.000 2.057 19 K HA -0.123 4.197 4.320 0.000 0.000 0.207 19 K C 2.161 178.739 176.600 -0.036 0.000 1.049 19 K CA 1.059 57.316 56.287 -0.049 0.000 0.931 19 K CB -0.136 32.327 32.500 -0.063 0.000 0.714 19 K HN 0.144 nan 8.250 nan 0.000 0.440 20 A N 1.504 124.302 122.820 -0.036 0.000 1.902 20 A HA -0.121 4.199 4.320 0.000 0.000 0.217 20 A C 2.376 179.948 177.584 -0.020 0.000 1.181 20 A CA 1.839 53.861 52.037 -0.025 0.000 0.623 20 A CB -0.716 18.270 19.000 -0.023 0.000 0.818 20 A HN 0.334 nan 8.150 nan 0.000 0.443 21 A N -0.282 122.525 122.820 -0.022 0.000 1.908 21 A HA -0.182 4.138 4.320 0.000 0.000 0.218 21 A C 2.125 179.699 177.584 -0.016 0.000 1.181 21 A CA 1.896 53.923 52.037 -0.018 0.000 0.627 21 A CB -0.420 18.569 19.000 -0.018 0.000 0.818 21 A HN 0.547 nan 8.150 nan 0.000 0.445 22 K N -0.240 120.148 120.400 -0.019 0.000 2.097 22 K HA 0.111 4.431 4.320 0.000 0.000 0.205 22 K C 1.327 177.919 176.600 -0.013 0.000 1.050 22 K CA 0.524 56.801 56.287 -0.016 0.000 0.938 22 K CB -0.367 32.122 32.500 -0.018 0.000 0.718 22 K HN 0.514 nan 8.250 nan 0.000 0.442 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