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_I 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 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 4 E N 0.994 121.183 120.200 -0.018 0.000 2.077 4 E HA -0.140 4.210 4.350 0.000 0.000 0.193 4 E C 2.222 178.803 176.600 -0.033 0.000 0.989 4 E CA 1.492 57.877 56.400 -0.026 0.000 0.800 4 E CB -0.358 29.330 29.700 -0.020 0.000 0.746 4 E HN 0.684 nan 8.360 nan 0.000 0.452 5 A N 1.583 124.392 122.820 -0.018 0.000 1.898 5 A HA -0.048 4.272 4.320 0.000 0.000 0.216 5 A C 2.452 180.025 177.584 -0.019 0.000 1.181 5 A CA 1.931 53.962 52.037 -0.012 0.000 0.620 5 A CB -0.570 18.434 19.000 0.006 0.000 0.819 5 A HN 0.268 nan 8.150 nan 0.000 0.442 6 A N -0.283 122.528 122.820 -0.016 0.000 1.908 6 A HA -0.214 4.106 4.320 0.000 0.000 0.218 6 A C 2.049 179.612 177.584 -0.036 0.000 1.181 6 A CA 1.882 53.910 52.037 -0.016 0.000 0.627 6 A CB -0.576 18.418 19.000 -0.010 0.000 0.818 6 A HN 0.685 nan 8.150 nan 0.000 0.445 7 E N -0.064 120.107 120.200 -0.049 0.000 2.077 7 E HA -0.227 4.124 4.350 0.000 0.000 0.193 7 E C 1.967 178.491 176.600 -0.126 0.000 0.989 7 E CA 1.475 57.833 56.400 -0.070 0.000 0.800 7 E CB -0.115 29.547 29.700 -0.062 0.000 0.746 7 E HN 0.633 nan 8.360 nan 0.000 0.452 8 K N 0.090 120.392 120.400 -0.163 0.000 2.057 8 K HA -0.116 4.204 4.320 0.000 0.000 0.207 8 K C 2.195 178.544 176.600 -0.418 0.000 1.049 8 K CA 1.059 57.139 56.287 -0.345 0.000 0.931 8 K CB -0.161 32.168 32.500 -0.286 0.000 0.714 8 K HN 0.133 nan 8.250 nan 0.000 0.440 9 A N 1.589 124.329 122.820 -0.133 0.000 1.883 9 A HA -0.165 4.155 4.320 0.000 0.000 0.217 9 A C 2.385 179.976 177.584 0.012 0.000 1.186 9 A CA 2.002 54.059 52.037 0.033 0.000 0.624 9 A CB -0.773 18.263 19.000 0.061 0.000 0.822 9 A HN 0.350 nan 8.150 nan 0.000 0.444 10 A N -0.369 122.430 122.820 -0.035 0.000 1.933 10 A HA -0.157 4.163 4.320 0.000 0.000 0.218 10 A C 2.108 179.672 177.584 -0.033 0.000 1.175 10 A CA 1.826 53.850 52.037 -0.020 0.000 0.628 10 A CB -0.410 18.574 19.000 -0.026 0.000 0.814 10 A HN 0.562 nan 8.150 nan 0.000 0.444 11 K N -1.440 118.898 120.400 -0.104 0.000 2.057 11 K HA -0.137 4.183 4.320 0.000 0.000 0.207 11 K C 1.841 178.424 176.600 -0.028 0.000 1.049 11 K CA 1.614 57.837 56.287 -0.107 0.000 0.931 11 K CB -0.369 32.017 32.500 -0.190 0.000 0.714 11 K HN 0.560 nan 8.250 nan 0.000 0.440 12 Y N 0.775 121.075 120.300 -0.000 0.000 2.181 12 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 12 Y C 2.462 178.362 175.900 -0.000 0.000 1.146 12 Y CA 0.821 58.921 58.100 -0.000 0.000 1.164 12 Y CB -0.938 37.522 38.460 -0.000 0.000 0.982 12 Y HN 0.074 nan 8.280 nan 0.000 0.515 13 A N -0.022 122.891 122.820 0.155 0.000 1.902 13 A HA -0.090 4.230 4.320 0.000 0.000 0.217 13 A C 2.510 180.129 177.584 0.058 0.000 1.181 13 A CA 1.863 53.951 52.037 0.085 0.000 0.623 13 A CB -1.195 17.841 19.000 0.059 0.000 0.818 13 A HN 0.380 nan 8.150 nan 0.000 0.443 14 A N -0.458 122.388 122.820 0.044 0.000 1.902 14 A HA -0.147 4.173 4.320 0.000 0.000 0.217 14 A C 1.962 179.566 177.584 0.035 0.000 1.181 14 A CA 1.665 53.719 52.037 0.028 0.000 0.623 14 A CB -0.404 18.603 19.000 0.011 0.000 0.818 14 A HN 0.473 nan 8.150 nan 0.000 0.443 15 E N -0.069 120.164 120.200 0.054 0.000 2.072 15 E HA -0.117 4.233 4.350 0.000 0.000 0.191 15 E C 2.381 179.008 176.600 0.046 0.000 0.985 15 E CA 1.184 57.617 56.400 0.055 0.000 0.801 15 E CB -0.554 29.196 29.700 0.085 0.000 0.750 15 E HN 0.572 nan 8.360 nan 0.000 0.452 16 A N 1.592 124.444 122.820 0.053 0.000 1.877 16 A HA -0.096 4.224 4.320 0.000 0.000 0.216 16 A C 2.436 180.034 177.584 0.025 0.000 1.186 16 A CA 2.119 54.176 52.037 0.034 0.000 0.620 16 A CB -0.603 18.418 19.000 0.034 0.000 0.822 16 A HN 0.269 nan 8.150 nan 0.000 0.443 17 A N -0.432 122.404 122.820 0.026 0.000 1.902 17 A HA -0.179 4.141 4.320 0.000 0.000 0.217 17 A C 2.031 179.624 177.584 0.015 0.000 1.181 17 A CA 1.816 53.864 52.037 0.018 0.000 0.623 17 A CB -0.560 18.451 19.000 0.017 0.000 0.818 17 A HN 0.687 nan 8.150 nan 0.000 0.443 18 E N 0.033 120.244 120.200 0.017 0.000 2.085 18 E HA -0.237 4.113 4.350 0.000 0.000 0.194 18 E C 1.938 178.546 176.600 0.013 0.000 0.994 18 E CA 1.533 57.941 56.400 0.014 0.000 0.801 18 E CB -0.118 29.591 29.700 0.015 0.000 0.743 18 E HN 0.626 nan 8.360 nan 0.000 0.453 19 K N -0.043 120.365 120.400 0.015 0.000 2.057 19 K HA -0.131 4.189 4.320 0.000 0.000 0.207 19 K C 2.145 178.750 176.600 0.009 0.000 1.049 19 K CA 1.150 57.444 56.287 0.012 0.000 0.931 19 K CB -0.136 32.372 32.500 0.013 0.000 0.714 19 K HN 0.147 nan 8.250 nan 0.000 0.440 20 A N 1.356 124.182 122.820 0.009 0.000 1.898 20 A HA -0.073 4.247 4.320 0.000 0.000 0.216 20 A C 2.352 179.940 177.584 0.006 0.000 1.181 20 A CA 1.690 53.731 52.037 0.007 0.000 0.620 20 A CB -0.644 18.361 19.000 0.007 0.000 0.819 20 A HN 0.326 nan 8.150 nan 0.000 0.442 21 A N -0.062 122.763 122.820 0.007 0.000 1.902 21 A HA -0.183 4.137 4.320 0.000 0.000 0.217 21 A C 2.122 179.709 177.584 0.005 0.000 1.181 21 A CA 1.910 53.951 52.037 0.006 0.000 0.623 21 A CB -0.439 18.565 19.000 0.007 0.000 0.818 21 A HN 0.535 nan 8.150 nan 0.000 0.443 22 K N -0.172 120.232 120.400 0.006 0.000 2.097 22 K HA 0.103 4.423 4.320 0.000 0.000 0.205 22 K C 1.333 177.935 176.600 0.004 0.000 1.050 22 K CA 0.543 56.833 56.287 0.005 0.000 0.938 22 K CB -0.401 32.102 32.500 0.006 0.000 0.718 22 K HN 0.518 nan 8.250 nan 0.000 0.442 25 A N 0.000 122.822 122.820 0.003 0.000 0.000 25 A HA 0.000 4.320 4.320 0.000 0.000 0.000 25 A CA 0.000 52.039 52.037 0.003 0.000 0.000 25 A CB 0.000 19.002 19.000 0.003 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000