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_D 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 4 E N 0.942 121.146 120.200 0.007 0.000 2.077 4 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 4 E C 2.217 178.823 176.600 0.009 0.000 0.989 4 E CA 1.410 57.814 56.400 0.008 0.000 0.800 4 E CB -0.305 29.399 29.700 0.005 0.000 0.746 4 E HN 0.671 nan 8.360 nan 0.000 0.452 5 A N 1.558 124.382 122.820 0.007 0.000 1.898 5 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 5 A C 2.441 180.033 177.584 0.013 0.000 1.181 5 A CA 1.887 53.928 52.037 0.007 0.000 0.620 5 A CB -0.535 18.466 19.000 0.002 0.000 0.819 5 A HN 0.267 nan 8.150 nan 0.000 0.442 6 A N -0.346 122.482 122.820 0.013 0.000 1.902 6 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 6 A C 2.037 179.636 177.584 0.023 0.000 1.181 6 A CA 1.845 53.893 52.037 0.018 0.000 0.623 6 A CB -0.544 18.464 19.000 0.014 0.000 0.818 6 A HN 0.682 nan 8.150 nan 0.000 0.443 7 E N -0.016 120.196 120.200 0.020 0.000 2.077 7 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 7 E C 1.954 178.574 176.600 0.033 0.000 0.989 7 E CA 1.412 57.826 56.400 0.023 0.000 0.800 7 E CB -0.113 29.597 29.700 0.017 0.000 0.746 7 E HN 0.621 nan 8.360 nan 0.000 0.452 8 K N 0.077 120.497 120.400 0.033 0.000 2.057 8 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 8 K C 2.195 178.840 176.600 0.076 0.000 1.049 8 K CA 1.064 57.378 56.287 0.045 0.000 0.931 8 K CB -0.166 32.350 32.500 0.026 0.000 0.714 8 K HN 0.128 nan 8.250 nan 0.000 0.440 9 A N 1.609 124.468 122.820 0.065 0.000 1.877 9 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 9 A C 2.394 180.051 177.584 0.122 0.000 1.186 9 A CA 1.957 54.053 52.037 0.098 0.000 0.620 9 A CB -0.714 18.323 19.000 0.061 0.000 0.822 9 A HN 0.346 nan 8.150 nan 0.000 0.443 10 A N -0.397 122.466 122.820 0.072 0.000 1.902 10 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 10 A C 2.116 179.726 177.584 0.043 0.000 1.181 10 A CA 1.782 53.848 52.037 0.049 0.000 0.623 10 A CB -0.405 18.613 19.000 0.029 0.000 0.818 10 A HN 0.543 nan 8.150 nan 0.000 0.443 11 K N -1.722 118.711 120.400 0.055 0.000 2.097 11 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 11 K C 1.953 178.585 176.600 0.053 0.000 1.050 11 K CA 1.578 57.891 56.287 0.044 0.000 0.938 11 K CB -0.371 32.158 32.500 0.049 0.000 0.718 11 K HN 0.627 nan 8.250 nan 0.000 0.442 12 Y N 1.541 121.841 120.300 -0.000 0.000 2.128 12 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 12 Y C 2.162 178.062 175.900 -0.000 0.000 1.154 12 Y CA 1.519 59.619 58.100 -0.000 0.000 1.149 12 Y CB -0.491 37.969 38.460 -0.000 0.000 0.976 12 Y HN 0.030 nan 8.280 nan 0.000 0.505 13 A N 0.673 123.389 122.820 -0.172 0.000 1.902 13 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 13 A C 2.440 179.907 177.584 -0.195 0.000 1.181 13 A CA 1.957 53.854 52.037 -0.233 0.000 0.623 13 A CB -1.534 17.440 19.000 -0.043 0.000 0.818 13 A HN 0.656 nan 8.150 nan 0.000 0.443 14 A N -0.469 122.284 122.820 -0.110 0.000 1.902 14 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 14 A C 1.961 179.483 177.584 -0.103 0.000 1.181 14 A CA 1.628 53.616 52.037 -0.082 0.000 0.623 14 A CB -0.390 18.586 19.000 -0.041 0.000 0.818 14 A HN 0.474 nan 8.150 nan 0.000 0.443 15 E N -0.064 120.060 120.200 -0.127 0.000 2.072 15 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 15 E C 2.368 178.872 176.600 -0.160 0.000 0.985 15 E CA 1.164 57.496 56.400 -0.115 0.000 0.801 15 E CB -0.525 29.126 29.700 -0.081 0.000 0.750 15 E HN 0.573 nan 8.360 nan 0.000 0.452 16 A N 1.600 124.250 122.820 -0.284 0.000 1.877 16 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 16 A C 2.436 179.928 177.584 -0.153 0.000 1.186 16 A CA 2.018 53.897 52.037 -0.264 0.000 0.620 16 A CB -0.580 18.146 19.000 -0.458 0.000 0.822 16 A HN 0.264 nan 8.150 nan 0.000 0.443 17 A N -0.366 122.370 122.820 -0.141 0.000 1.902 17 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 17 A C 2.034 179.579 177.584 -0.064 0.000 1.181 17 A CA 1.828 53.814 52.037 -0.086 0.000 0.623 17 A CB -0.549 18.407 19.000 -0.072 0.000 0.818 17 A HN 0.690 nan 8.150 nan 0.000 0.443 18 E N 0.032 120.193 120.200 -0.065 0.000 2.077 18 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 18 E C 1.932 178.508 176.600 -0.040 0.000 0.989 18 E CA 1.396 57.769 56.400 -0.045 0.000 0.800 18 E CB -0.118 29.557 29.700 -0.042 0.000 0.746 18 E HN 0.602 nan 8.360 nan 0.000 0.452 19 K N 0.009 120.380 120.400 -0.049 0.000 2.057 19 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 19 K C 2.183 178.765 176.600 -0.031 0.000 1.049 19 K CA 1.087 57.352 56.287 -0.037 0.000 0.931 19 K CB -0.159 32.318 32.500 -0.040 0.000 0.714 19 K HN 0.149 nan 8.250 nan 0.000 0.440 20 A N 1.475 124.273 122.820 -0.037 0.000 1.902 20 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 20 A C 2.362 179.933 177.584 -0.023 0.000 1.181 20 A CA 1.796 53.816 52.037 -0.028 0.000 0.623 20 A CB -0.594 18.387 19.000 -0.032 0.000 0.818 20 A HN 0.339 nan 8.150 nan 0.000 0.443 21 A N -0.179 122.626 122.820 -0.025 0.000 1.902 21 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 21 A C 2.110 179.684 177.584 -0.016 0.000 1.181 21 A CA 1.831 53.856 52.037 -0.020 0.000 0.623 21 A CB -0.402 18.585 19.000 -0.021 0.000 0.818 21 A HN 0.543 nan 8.150 nan 0.000 0.443 22 K N -0.139 120.251 120.400 -0.017 0.000 2.097 22 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 22 K C 1.308 177.901 176.600 -0.011 0.000 1.050 22 K CA 0.535 56.813 56.287 -0.013 0.000 0.938 22 K CB -0.372 32.120 32.500 -0.014 0.000 0.718 22 K HN 0.509 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 -0.007 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000