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_F 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 4 E N 0.925 121.126 120.200 0.002 0.000 2.072 4 E HA -0.077 4.274 4.350 0.002 0.000 0.191 4 E C 2.215 178.817 176.600 0.003 0.000 0.985 4 E CA 1.370 57.772 56.400 0.004 0.000 0.801 4 E CB -0.338 29.364 29.700 0.003 0.000 0.750 4 E HN 0.676 nan 8.360 nan 0.000 0.452 5 A N 1.570 124.390 122.820 -0.001 0.000 1.933 5 A HA -0.071 4.250 4.320 0.002 0.000 0.218 5 A C 2.430 180.012 177.584 -0.004 0.000 1.175 5 A CA 1.907 53.940 52.037 -0.006 0.000 0.628 5 A CB -0.511 18.482 19.000 -0.012 0.000 0.814 5 A HN 0.263 nan 8.150 nan 0.000 0.444 6 A N -0.316 122.504 122.820 -0.000 0.000 1.902 6 A HA -0.194 4.127 4.320 0.002 0.000 0.217 6 A C 2.050 179.641 177.584 0.012 0.000 1.181 6 A CA 1.818 53.857 52.037 0.004 0.000 0.623 6 A CB -0.542 18.461 19.000 0.003 0.000 0.818 6 A HN 0.680 nan 8.150 nan 0.000 0.443 7 E N -0.019 120.189 120.200 0.013 0.000 2.077 7 E HA -0.221 4.130 4.350 0.002 0.000 0.193 7 E C 1.952 178.570 176.600 0.029 0.000 0.989 7 E CA 1.444 57.856 56.400 0.019 0.000 0.800 7 E CB -0.120 29.589 29.700 0.015 0.000 0.746 7 E HN 0.620 nan 8.360 nan 0.000 0.452 8 K N 0.059 120.475 120.400 0.027 0.000 2.097 8 K HA -0.119 4.203 4.320 0.002 0.000 0.206 8 K C 2.145 178.783 176.600 0.063 0.000 1.049 8 K CA 1.069 57.382 56.287 0.043 0.000 0.933 8 K CB -0.124 32.391 32.500 0.026 0.000 0.717 8 K HN 0.136 nan 8.250 nan 0.000 0.442 9 A N 1.453 124.293 122.820 0.033 0.000 1.898 9 A HA -0.097 4.224 4.320 0.002 0.000 0.216 9 A C 2.364 180.000 177.584 0.086 0.000 1.181 9 A CA 1.785 53.843 52.037 0.035 0.000 0.620 9 A CB -0.654 18.343 19.000 -0.004 0.000 0.819 9 A HN 0.327 nan 8.150 nan 0.000 0.442 10 A N -0.161 122.695 122.820 0.060 0.000 1.898 10 A HA -0.145 4.177 4.320 0.002 0.000 0.216 10 A C 2.105 179.730 177.584 0.069 0.000 1.181 10 A CA 1.780 53.851 52.037 0.058 0.000 0.620 10 A CB -0.426 18.595 19.000 0.035 0.000 0.819 10 A HN 0.533 nan 8.150 nan 0.000 0.442 11 K N -1.774 118.669 120.400 0.071 0.000 2.057 11 K HA -0.174 4.148 4.320 0.002 0.000 0.207 11 K C 1.954 178.604 176.600 0.083 0.000 1.049 11 K CA 1.708 58.032 56.287 0.062 0.000 0.931 11 K CB -0.376 32.156 32.500 0.054 0.000 0.714 11 K HN 0.610 nan 8.250 nan 0.000 0.440 12 Y N 1.381 121.681 120.300 -0.000 0.000 2.145 12 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 12 Y C 2.217 178.117 175.900 -0.000 0.000 1.145 12 Y CA 1.500 59.600 58.100 -0.000 0.000 1.148 12 Y CB -0.339 38.121 38.460 -0.000 0.000 0.981 12 Y HN 0.049 nan 8.280 nan 0.000 0.507 13 A N 0.366 123.310 122.820 0.207 0.000 1.902 13 A HA -0.127 4.194 4.320 0.002 0.000 0.217 13 A C 2.413 180.008 177.584 0.018 0.000 1.181 13 A CA 1.891 53.994 52.037 0.111 0.000 0.623 13 A CB -1.498 17.565 19.000 0.104 0.000 0.818 13 A HN 0.600 nan 8.150 nan 0.000 0.443 14 A N -0.451 122.377 122.820 0.013 0.000 1.902 14 A HA -0.150 4.171 4.320 0.002 0.000 0.217 14 A C 1.963 179.521 177.584 -0.043 0.000 1.181 14 A CA 1.664 53.695 52.037 -0.009 0.000 0.623 14 A CB -0.405 18.595 19.000 -0.000 0.000 0.818 14 A HN 0.480 nan 8.150 nan 0.000 0.443 15 E N -0.086 120.066 120.200 -0.079 0.000 2.072 15 E HA -0.112 4.239 4.350 0.002 0.000 0.191 15 E C 2.370 178.884 176.600 -0.144 0.000 0.985 15 E CA 1.177 57.506 56.400 -0.118 0.000 0.801 15 E CB -0.542 29.061 29.700 -0.163 0.000 0.750 15 E HN 0.575 nan 8.360 nan 0.000 0.452 16 A N 1.574 124.281 122.820 -0.190 0.000 1.902 16 A HA -0.077 4.244 4.320 0.002 0.000 0.217 16 A C 2.428 179.968 177.584 -0.073 0.000 1.181 16 A CA 2.023 53.966 52.037 -0.155 0.000 0.623 16 A CB -0.554 18.354 19.000 -0.152 0.000 0.818 16 A HN 0.265 nan 8.150 nan 0.000 0.443 17 A N -0.413 122.379 122.820 -0.048 0.000 1.898 17 A HA -0.171 4.151 4.320 0.002 0.000 0.216 17 A C 2.039 179.606 177.584 -0.028 0.000 1.181 17 A CA 1.785 53.807 52.037 -0.026 0.000 0.620 17 A CB -0.542 18.451 19.000 -0.012 0.000 0.819 17 A HN 0.679 nan 8.150 nan 0.000 0.442 18 E N 0.056 120.235 120.200 -0.035 0.000 2.077 18 E HA -0.233 4.118 4.350 0.002 0.000 0.193 18 E C 1.936 178.516 176.600 -0.033 0.000 0.989 18 E CA 1.516 57.897 56.400 -0.031 0.000 0.800 18 E CB -0.119 29.561 29.700 -0.034 0.000 0.746 18 E HN 0.622 nan 8.360 nan 0.000 0.452 19 K N 0.102 120.475 120.400 -0.045 0.000 2.063 19 K HA -0.140 4.182 4.320 0.002 0.000 0.208 19 K C 2.160 178.742 176.600 -0.030 0.000 1.048 19 K CA 1.193 57.455 56.287 -0.041 0.000 0.928 19 K CB -0.168 32.298 32.500 -0.056 0.000 0.713 19 K HN 0.148 nan 8.250 nan 0.000 0.442 20 A N 1.426 124.229 122.820 -0.028 0.000 1.902 20 A HA -0.116 4.205 4.320 0.002 0.000 0.217 20 A C 2.366 179.942 177.584 -0.014 0.000 1.181 20 A CA 1.827 53.852 52.037 -0.019 0.000 0.623 20 A CB -0.705 18.286 19.000 -0.015 0.000 0.818 20 A HN 0.338 nan 8.150 nan 0.000 0.443 21 A N -0.200 122.611 122.820 -0.015 0.000 1.902 21 A HA -0.158 4.163 4.320 0.002 0.000 0.217 21 A C 2.117 179.695 177.584 -0.011 0.000 1.181 21 A CA 1.836 53.866 52.037 -0.012 0.000 0.623 21 A CB -0.406 18.587 19.000 -0.011 0.000 0.818 21 A HN 0.548 nan 8.150 nan 0.000 0.443 22 K N -0.040 120.351 120.400 -0.014 0.000 2.057 22 K HA 0.091 4.412 4.320 0.002 0.000 0.206 22 K C 1.374 177.967 176.600 -0.011 0.000 1.050 22 K CA 0.623 56.902 56.287 -0.013 0.000 0.935 22 K CB -0.437 32.054 32.500 -0.015 0.000 0.715 22 K HN 0.502 nan 8.250 nan 0.000 0.439 25 A N 0.000 122.817 122.820 -0.006 0.000 0.000 25 A HA 0.000 4.321 4.320 0.002 0.000 0.000 25 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 25 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000