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 1ont_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEXXYQKMLX NLRXAEVKKN A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.940 174.900 0.067 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 6 Q N 0.665 120.513 119.800 0.080 0.000 2.016 6 Q HA -0.241 4.095 4.340 -0.007 0.000 0.200 6 Q C 1.329 177.301 176.000 -0.047 0.000 0.978 6 Q CA 2.346 58.156 55.803 0.013 0.000 0.833 6 Q CB 0.283 29.056 28.738 0.058 0.000 0.895 6 Q HN -0.043 8.321 8.270 0.156 0.000 0.427 7 K N -2.761 117.625 120.400 -0.023 0.000 2.280 7 K HA -0.217 4.087 4.320 -0.026 0.000 0.202 7 K C 1.528 178.093 176.600 -0.058 0.000 1.047 7 K CA 2.216 58.485 56.287 -0.030 0.000 0.942 7 K CB -0.432 32.061 32.500 -0.011 0.000 0.739 7 K HN 0.181 8.434 8.250 0.005 0.000 0.457 8 M N -1.808 117.736 119.600 -0.094 0.000 2.287 8 M HA -0.068 4.363 4.480 -0.082 0.000 0.266 8 M C -0.066 176.131 176.300 -0.171 0.000 1.079 8 M CA 1.688 56.915 55.300 -0.122 0.000 1.146 8 M CB 0.810 33.327 32.600 -0.137 0.000 1.374 8 M HN -0.538 7.563 8.290 -0.095 0.133 0.435 12 L N 1.598 122.779 121.223 -0.071 0.000 2.023 12 L HA -0.223 4.084 4.340 -0.055 0.000 0.205 12 L C 0.236 177.077 176.870 -0.049 0.000 1.073 12 L CA 2.406 57.206 54.840 -0.067 0.000 0.745 12 L CB 0.680 42.678 42.059 -0.102 0.000 0.900 12 L HN -0.085 7.972 8.230 -0.090 0.118 0.435 16 E N -0.403 119.789 120.200 -0.015 0.000 2.107 16 E HA -0.140 4.205 4.350 -0.010 0.000 0.191 16 E C 1.901 178.496 176.600 -0.009 0.000 0.982 16 E CA 1.902 58.295 56.400 -0.011 0.000 0.809 16 E CB 0.469 30.163 29.700 -0.011 0.000 0.756 16 E HN -0.016 8.334 8.360 -0.018 0.000 0.459 17 V N -1.097 118.810 119.914 -0.010 0.000 2.688 17 V HA -0.450 3.665 4.120 -0.007 0.000 0.256 17 V C 0.926 177.015 176.094 -0.008 0.000 1.084 17 V CA 2.909 65.204 62.300 -0.009 0.000 1.103 17 V CB -0.640 31.177 31.823 -0.010 0.000 0.688 17 V HN -0.021 8.162 8.190 -0.012 0.000 0.480 18 K N -0.728 119.666 120.400 -0.008 0.000 2.127 18 K HA -0.360 3.956 4.320 -0.007 0.000 0.208 18 K C 1.348 177.944 176.600 -0.006 0.000 1.047 18 K CA 2.606 58.889 56.287 -0.007 0.000 0.927 18 K CB -0.759 31.736 32.500 -0.008 0.000 0.716 18 K HN -0.626 7.564 8.250 -0.010 0.054 0.450 19 K N -1.457 118.940 120.400 -0.006 0.000 2.031 19 K HA -0.227 4.091 4.320 -0.004 0.000 0.205 19 K C 1.843 178.441 176.600 -0.004 0.000 1.049 19 K CA 2.079 58.364 56.287 -0.004 0.000 0.939 19 K CB 0.152 32.650 32.500 -0.004 0.000 0.717 19 K HN -0.507 7.718 8.250 -0.006 0.021 0.438 20 N N -2.790 115.907 118.700 -0.004 0.000 2.550 20 N HA -0.112 4.626 4.740 -0.003 0.000 0.186 20 N C -0.204 175.303 175.510 -0.004 0.000 1.110 20 N CA 0.401 53.449 53.050 -0.004 0.000 0.912 20 N CB 0.535 39.019 38.487 -0.004 0.000 0.968 20 N HN 0.041 8.355 8.380 -0.005 0.064 0.448 21 A N 0.000 122.817 122.820 -0.005 0.000 2.254 21 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 21 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 21 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 21 A HN 0.000 7.943 8.150 -0.005 0.204 0.486