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_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 E N 0.974 121.176 120.200 0.003 0.000 2.077 4 E HA -0.116 4.234 4.350 0.000 0.000 0.193 4 E C 2.219 178.822 176.600 0.004 0.000 0.989 4 E CA 1.455 57.858 56.400 0.005 0.000 0.800 4 E CB -0.358 29.344 29.700 0.003 0.000 0.746 4 E HN 0.681 nan 8.360 nan 0.000 0.452 5 A N 1.503 124.323 122.820 0.001 0.000 1.902 5 A HA -0.059 4.261 4.320 0.000 0.000 0.217 5 A C 2.425 180.009 177.584 0.000 0.000 1.181 5 A CA 1.910 53.946 52.037 -0.003 0.000 0.623 5 A CB -0.505 18.491 19.000 -0.008 0.000 0.818 5 A HN 0.265 nan 8.150 nan 0.000 0.443 6 A N -0.355 122.467 122.820 0.003 0.000 1.933 6 A HA -0.176 4.145 4.320 0.000 0.000 0.218 6 A C 2.031 179.623 177.584 0.014 0.000 1.175 6 A CA 1.777 53.818 52.037 0.007 0.000 0.628 6 A CB -0.515 18.488 19.000 0.006 0.000 0.814 6 A HN 0.681 nan 8.150 nan 0.000 0.444 7 E N -0.033 120.175 120.200 0.014 0.000 2.051 7 E HA -0.254 4.096 4.350 0.000 0.000 0.192 7 E C 2.093 178.710 176.600 0.029 0.000 0.991 7 E CA 1.559 57.971 56.400 0.019 0.000 0.799 7 E CB -0.162 29.547 29.700 0.015 0.000 0.748 7 E HN 0.630 nan 8.360 nan 0.000 0.449 8 K N 0.110 120.526 120.400 0.027 0.000 2.057 8 K HA -0.159 4.162 4.320 0.000 0.000 0.207 8 K C 2.044 178.681 176.600 0.061 0.000 1.049 8 K CA 1.293 57.605 56.287 0.040 0.000 0.931 8 K CB -0.212 32.301 32.500 0.022 0.000 0.714 8 K HN 0.157 nan 8.250 nan 0.000 0.440 9 A N 1.005 123.847 122.820 0.036 0.000 1.898 9 A HA -0.063 4.257 4.320 0.000 0.000 0.216 9 A C 2.339 179.977 177.584 0.090 0.000 1.181 9 A CA 1.784 53.847 52.037 0.043 0.000 0.620 9 A CB -0.800 18.203 19.000 0.005 0.000 0.819 9 A HN 0.501 nan 8.150 nan 0.000 0.442 10 A N -0.180 122.677 122.820 0.063 0.000 1.902 10 A HA -0.145 4.175 4.320 0.000 0.000 0.217 10 A C 2.102 179.727 177.584 0.068 0.000 1.181 10 A CA 1.764 53.837 52.037 0.059 0.000 0.623 10 A CB -0.411 18.611 19.000 0.036 0.000 0.818 10 A HN 0.540 nan 8.150 nan 0.000 0.443 11 K N -1.800 118.642 120.400 0.070 0.000 2.097 11 K HA -0.164 4.156 4.320 0.000 0.000 0.206 11 K C 1.946 178.592 176.600 0.076 0.000 1.049 11 K CA 1.655 57.977 56.287 0.059 0.000 0.933 11 K CB -0.365 32.166 32.500 0.052 0.000 0.717 11 K HN 0.609 nan 8.250 nan 0.000 0.442 12 Y N 1.467 121.767 120.300 -0.000 0.000 2.145 12 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 12 Y C 2.235 178.135 175.900 -0.000 0.000 1.145 12 Y CA 1.500 59.600 58.100 -0.000 0.000 1.148 12 Y CB -0.319 38.141 38.460 -0.000 0.000 0.981 12 Y HN 0.052 nan 8.280 nan 0.000 0.507 13 A N 0.362 123.296 122.820 0.191 0.000 1.902 13 A HA -0.151 4.170 4.320 0.000 0.000 0.217 13 A C 2.419 180.006 177.584 0.006 0.000 1.181 13 A CA 1.934 54.031 52.037 0.099 0.000 0.623 13 A CB -1.511 17.547 19.000 0.098 0.000 0.818 13 A HN 0.602 nan 8.150 nan 0.000 0.443 14 A N -0.401 122.421 122.820 0.003 0.000 1.902 14 A HA -0.168 4.152 4.320 0.000 0.000 0.217 14 A C 1.957 179.509 177.584 -0.054 0.000 1.181 14 A CA 1.703 53.730 52.037 -0.018 0.000 0.623 14 A CB -0.452 18.544 19.000 -0.007 0.000 0.818 14 A HN 0.483 nan 8.150 nan 0.000 0.443 15 E N -0.094 120.049 120.200 -0.095 0.000 2.077 15 E HA -0.146 4.205 4.350 0.000 0.000 0.193 15 E C 2.352 178.854 176.600 -0.164 0.000 0.989 15 E CA 1.222 57.539 56.400 -0.138 0.000 0.800 15 E CB -0.550 29.034 29.700 -0.193 0.000 0.746 15 E HN 0.586 nan 8.360 nan 0.000 0.452 16 A N 1.501 124.195 122.820 -0.210 0.000 1.902 16 A HA -0.070 4.250 4.320 0.000 0.000 0.217 16 A C 2.427 179.964 177.584 -0.077 0.000 1.181 16 A CA 1.957 53.898 52.037 -0.160 0.000 0.623 16 A CB -0.517 18.397 19.000 -0.143 0.000 0.818 16 A HN 0.267 nan 8.150 nan 0.000 0.443 17 A N -0.318 122.471 122.820 -0.053 0.000 1.902 17 A HA -0.178 4.142 4.320 0.000 0.000 0.217 17 A C 2.033 179.597 177.584 -0.033 0.000 1.181 17 A CA 1.789 53.807 52.037 -0.030 0.000 0.623 17 A CB -0.558 18.431 19.000 -0.017 0.000 0.818 17 A HN 0.682 nan 8.150 nan 0.000 0.443 18 E N 0.069 120.244 120.200 -0.041 0.000 2.058 18 E HA -0.244 4.106 4.350 0.000 0.000 0.194 18 E C 1.956 178.533 176.600 -0.038 0.000 0.997 18 E CA 1.557 57.935 56.400 -0.036 0.000 0.801 18 E CB -0.141 29.535 29.700 -0.040 0.000 0.746 18 E HN 0.605 nan 8.360 nan 0.000 0.450 19 K N -0.083 120.287 120.400 -0.051 0.000 2.057 19 K HA -0.144 4.176 4.320 0.000 0.000 0.207 19 K C 2.156 178.737 176.600 -0.033 0.000 1.049 19 K CA 1.060 57.319 56.287 -0.045 0.000 0.931 19 K CB -0.146 32.317 32.500 -0.062 0.000 0.714 19 K HN 0.162 nan 8.250 nan 0.000 0.440 20 A N 1.442 124.244 122.820 -0.030 0.000 1.898 20 A HA -0.102 4.218 4.320 0.000 0.000 0.216 20 A C 2.361 179.936 177.584 -0.016 0.000 1.181 20 A CA 1.762 53.787 52.037 -0.020 0.000 0.620 20 A CB -0.622 18.368 19.000 -0.016 0.000 0.819 20 A HN 0.334 nan 8.150 nan 0.000 0.442 21 A N -0.069 122.741 122.820 -0.017 0.000 1.883 21 A HA -0.192 4.128 4.320 0.000 0.000 0.217 21 A C 2.123 179.699 177.584 -0.013 0.000 1.186 21 A CA 1.922 53.951 52.037 -0.013 0.000 0.624 21 A CB -0.451 18.541 19.000 -0.014 0.000 0.822 21 A HN 0.545 nan 8.150 nan 0.000 0.444 22 K N -0.168 120.223 120.400 -0.016 0.000 2.057 22 K HA 0.093 4.413 4.320 0.000 0.000 0.206 22 K C 1.340 177.933 176.600 -0.012 0.000 1.050 22 K CA 0.582 56.861 56.287 -0.014 0.000 0.935 22 K CB -0.410 32.079 32.500 -0.017 0.000 0.715 22 K HN 0.516 nan 8.250 nan 0.000 0.439 25 A N 0.000 122.816 122.820 -0.006 0.000 0.000 25 A HA 0.000 4.320 4.320 0.000 0.000 0.000 25 A CA 0.000 52.034 52.037 -0.006 0.000 0.000 25 A CB 0.000 18.996 19.000 -0.006 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000