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_H 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 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 E N 0.949 121.152 120.200 0.005 0.000 2.051 4 E HA -0.140 4.210 4.350 0.001 0.000 0.192 4 E C 2.257 178.862 176.600 0.007 0.000 0.991 4 E CA 1.477 57.881 56.400 0.007 0.000 0.799 4 E CB -0.349 29.354 29.700 0.005 0.000 0.748 4 E HN 0.673 nan 8.360 nan 0.000 0.449 5 A N 1.654 124.477 122.820 0.004 0.000 1.877 5 A HA -0.093 4.228 4.320 0.001 0.000 0.216 5 A C 2.460 180.048 177.584 0.006 0.000 1.186 5 A CA 2.079 54.117 52.037 0.002 0.000 0.620 5 A CB -0.631 18.368 19.000 -0.003 0.000 0.822 5 A HN 0.275 nan 8.150 nan 0.000 0.443 6 A N -0.410 122.415 122.820 0.007 0.000 1.908 6 A HA -0.217 4.103 4.320 0.001 0.000 0.218 6 A C 2.043 179.638 177.584 0.019 0.000 1.181 6 A CA 1.891 53.935 52.037 0.011 0.000 0.627 6 A CB -0.567 18.439 19.000 0.009 0.000 0.818 6 A HN 0.691 nan 8.150 nan 0.000 0.445 7 E N -0.035 120.175 120.200 0.018 0.000 2.077 7 E HA -0.224 4.126 4.350 0.001 0.000 0.193 7 E C 1.948 178.568 176.600 0.032 0.000 0.989 7 E CA 1.465 57.878 56.400 0.022 0.000 0.800 7 E CB -0.111 29.599 29.700 0.017 0.000 0.746 7 E HN 0.641 nan 8.360 nan 0.000 0.452 8 K N 0.058 120.477 120.400 0.032 0.000 2.057 8 K HA -0.118 4.203 4.320 0.001 0.000 0.207 8 K C 2.170 178.815 176.600 0.075 0.000 1.049 8 K CA 1.049 57.364 56.287 0.048 0.000 0.931 8 K CB -0.137 32.382 32.500 0.031 0.000 0.714 8 K HN 0.121 nan 8.250 nan 0.000 0.440 9 A N 1.577 124.428 122.820 0.053 0.000 1.902 9 A HA -0.122 4.199 4.320 0.001 0.000 0.217 9 A C 2.383 180.030 177.584 0.105 0.000 1.181 9 A CA 1.854 53.932 52.037 0.069 0.000 0.623 9 A CB -0.683 18.334 19.000 0.028 0.000 0.818 9 A HN 0.334 nan 8.150 nan 0.000 0.443 10 A N -0.297 122.563 122.820 0.068 0.000 1.902 10 A HA -0.147 4.173 4.320 0.001 0.000 0.217 10 A C 2.115 179.734 177.584 0.059 0.000 1.181 10 A CA 1.791 53.862 52.037 0.057 0.000 0.623 10 A CB -0.405 18.616 19.000 0.034 0.000 0.818 10 A HN 0.539 nan 8.150 nan 0.000 0.443 11 K N -1.826 118.611 120.400 0.063 0.000 2.057 11 K HA -0.153 4.168 4.320 0.001 0.000 0.207 11 K C 1.951 178.583 176.600 0.053 0.000 1.049 11 K CA 1.628 57.943 56.287 0.047 0.000 0.931 11 K CB -0.369 32.159 32.500 0.047 0.000 0.714 11 K HN 0.607 nan 8.250 nan 0.000 0.440 12 Y N 1.468 121.768 120.300 -0.000 0.000 2.128 12 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 12 Y C 2.234 178.134 175.900 -0.000 0.000 1.154 12 Y CA 1.661 59.761 58.100 -0.000 0.000 1.149 12 Y CB -0.362 38.098 38.460 -0.000 0.000 0.976 12 Y HN 0.062 nan 8.280 nan 0.000 0.505 13 A N 0.417 123.312 122.820 0.125 0.000 1.908 13 A HA -0.187 4.134 4.320 0.001 0.000 0.218 13 A C 2.414 179.974 177.584 -0.040 0.000 1.181 13 A CA 2.092 54.159 52.037 0.049 0.000 0.627 13 A CB -1.561 17.486 19.000 0.080 0.000 0.818 13 A HN 0.631 nan 8.150 nan 0.000 0.445 14 A N -0.523 122.277 122.820 -0.032 0.000 1.877 14 A HA -0.190 4.130 4.320 0.001 0.000 0.216 14 A C 2.021 179.557 177.584 -0.081 0.000 1.186 14 A CA 1.931 53.942 52.037 -0.042 0.000 0.620 14 A CB -0.542 18.445 19.000 -0.022 0.000 0.822 14 A HN 0.652 nan 8.150 nan 0.000 0.443 15 E N -0.378 119.743 120.200 -0.131 0.000 2.106 15 E HA -0.050 4.300 4.350 0.001 0.000 0.192 15 E C 2.095 178.575 176.600 -0.201 0.000 0.984 15 E CA 0.961 57.263 56.400 -0.162 0.000 0.806 15 E CB -0.244 29.339 29.700 -0.194 0.000 0.750 15 E HN 0.546 nan 8.360 nan 0.000 0.458 16 A N 0.952 123.602 122.820 -0.284 0.000 1.902 16 A HA -0.092 4.228 4.320 0.001 0.000 0.217 16 A C 2.370 179.889 177.584 -0.110 0.000 1.181 16 A CA 1.703 53.605 52.037 -0.226 0.000 0.623 16 A CB -0.765 18.093 19.000 -0.237 0.000 0.818 16 A HN 0.394 nan 8.150 nan 0.000 0.443 17 A N -0.342 122.428 122.820 -0.083 0.000 1.898 17 A HA -0.165 4.155 4.320 0.001 0.000 0.216 17 A C 2.030 179.586 177.584 -0.046 0.000 1.181 17 A CA 1.746 53.755 52.037 -0.048 0.000 0.620 17 A CB -0.539 18.442 19.000 -0.032 0.000 0.819 17 A HN 0.681 nan 8.150 nan 0.000 0.442 18 E N 0.113 120.280 120.200 -0.055 0.000 2.085 18 E HA -0.246 4.104 4.350 0.001 0.000 0.194 18 E C 1.878 178.451 176.600 -0.044 0.000 0.994 18 E CA 1.580 57.953 56.400 -0.045 0.000 0.801 18 E CB -0.112 29.559 29.700 -0.049 0.000 0.743 18 E HN 0.633 nan 8.360 nan 0.000 0.453 19 K N 0.093 120.458 120.400 -0.058 0.000 2.097 19 K HA -0.082 4.239 4.320 0.001 0.000 0.205 19 K C 2.123 178.703 176.600 -0.035 0.000 1.050 19 K CA 1.069 57.327 56.287 -0.048 0.000 0.938 19 K CB -0.109 32.355 32.500 -0.059 0.000 0.718 19 K HN 0.145 nan 8.250 nan 0.000 0.442 20 A N 1.472 124.271 122.820 -0.034 0.000 1.902 20 A HA -0.106 4.215 4.320 0.001 0.000 0.217 20 A C 2.379 179.952 177.584 -0.019 0.000 1.181 20 A CA 1.814 53.837 52.037 -0.023 0.000 0.623 20 A CB -0.752 18.236 19.000 -0.020 0.000 0.818 20 A HN 0.318 nan 8.150 nan 0.000 0.443 21 A N -0.293 122.514 122.820 -0.021 0.000 1.933 21 A HA -0.152 4.168 4.320 0.001 0.000 0.218 21 A C 2.114 179.688 177.584 -0.015 0.000 1.175 21 A CA 1.819 53.846 52.037 -0.016 0.000 0.628 21 A CB -0.401 18.588 19.000 -0.017 0.000 0.814 21 A HN 0.541 nan 8.150 nan 0.000 0.444 22 K N -0.108 120.281 120.400 -0.018 0.000 2.057 22 K HA 0.081 4.402 4.320 0.001 0.000 0.206 22 K C 1.341 177.933 176.600 -0.013 0.000 1.050 22 K CA 0.582 56.860 56.287 -0.016 0.000 0.935 22 K CB -0.399 32.090 32.500 -0.018 0.000 0.715 22 K HN 0.512 nan 8.250 nan 0.000 0.439 25 A N 0.000 122.815 122.820 -0.008 0.000 0.000 25 A HA 0.000 4.320 4.320 0.001 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