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 1sne_1_A DATA FIRST_RESID 101 DATA SEQUENCE YRIXSYDFXD ELAKLLRXAX G 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 101 Y HA 0.000 nan 4.550 nan 0.000 0.201 101 Y C 0.000 176.004 175.900 0.174 0.000 1.272 101 Y CA 0.000 58.177 58.100 0.129 0.000 1.940 101 Y CB 0.000 38.569 38.460 0.182 0.000 1.050 102 R N 2.489 123.123 120.500 0.224 0.000 2.778 102 R HA 0.800 5.140 4.340 0.001 0.000 0.277 102 R C -0.702 175.697 176.300 0.165 0.000 0.977 102 R CA -1.052 55.174 56.100 0.210 0.000 0.950 102 R CB 2.390 32.767 30.300 0.128 0.000 1.165 102 R HN 0.261 nan 8.270 nan 0.000 0.474 106 Y N 3.655 123.988 120.300 0.055 0.000 2.393 106 Y HA 0.526 5.076 4.550 0.000 0.000 0.338 106 Y C -0.029 175.937 175.900 0.111 0.000 1.029 106 Y CA -0.431 57.715 58.100 0.077 0.000 1.239 106 Y CB 0.791 39.304 38.460 0.088 0.000 1.170 106 Y HN 0.209 nan 8.280 nan 0.000 0.515 107 D N 7.452 127.755 120.400 -0.162 0.000 2.470 107 D HA -0.010 4.631 4.640 0.001 0.000 0.226 107 D C -0.151 176.201 176.300 0.087 0.000 1.196 107 D CA 0.097 54.090 54.000 -0.012 0.000 0.979 107 D CB -0.664 40.081 40.800 -0.092 0.000 1.059 107 D HN 0.439 nan 8.370 nan 0.000 0.515 111 E N 0.599 120.723 120.200 -0.126 0.000 2.150 111 E HA -0.075 4.276 4.350 0.001 0.000 0.193 111 E C 2.050 178.546 176.600 -0.173 0.000 0.985 111 E CA 0.626 56.952 56.400 -0.124 0.000 0.814 111 E CB -0.045 29.629 29.700 -0.045 0.000 0.752 111 E HN 0.373 nan 8.360 nan 0.000 0.466 112 L N 0.864 121.908 121.223 -0.298 0.000 2.093 112 L HA -0.023 4.317 4.340 0.001 0.000 0.208 112 L C 2.158 178.939 176.870 -0.148 0.000 1.085 112 L CA 1.845 56.502 54.840 -0.305 0.000 0.755 112 L CB -0.736 41.060 42.059 -0.439 0.000 0.904 112 L HN 0.020 nan 8.230 nan 0.000 0.435 113 A N -0.558 122.200 122.820 -0.104 0.000 1.933 113 A HA -0.231 4.089 4.320 0.001 0.000 0.218 113 A C 2.312 179.866 177.584 -0.051 0.000 1.175 113 A CA 1.911 53.915 52.037 -0.056 0.000 0.628 113 A CB -0.488 18.494 19.000 -0.031 0.000 0.814 113 A HN 0.511 nan 8.150 nan 0.000 0.444 114 K N -0.376 119.989 120.400 -0.059 0.000 2.097 114 K HA -0.015 4.305 4.320 0.001 0.000 0.206 114 K C 1.812 178.387 176.600 -0.041 0.000 1.049 114 K CA 1.271 57.531 56.287 -0.045 0.000 0.933 114 K CB -0.347 32.126 32.500 -0.045 0.000 0.717 114 K HN 0.469 nan 8.250 nan 0.000 0.442 115 L N 0.811 122.002 121.223 -0.054 0.000 2.093 115 L HA -0.160 4.181 4.340 0.001 0.000 0.208 115 L C 2.304 179.152 176.870 -0.035 0.000 1.085 115 L CA 0.944 55.758 54.840 -0.043 0.000 0.755 115 L CB -0.420 41.606 42.059 -0.056 0.000 0.904 115 L HN 0.181 nan 8.230 nan 0.000 0.435 116 L N -0.433 120.765 121.223 -0.041 0.000 2.046 116 L HA -0.172 4.168 4.340 0.001 0.000 0.208 116 L C 1.941 178.798 176.870 -0.021 0.000 1.077 116 L CA 0.709 55.531 54.840 -0.029 0.000 0.747 116 L CB -0.392 41.648 42.059 -0.030 0.000 0.896 116 L HN 0.258 nan 8.230 nan 0.000 0.432 121 G N 0.000 108.796 108.800 -0.007 0.000 5.446 121 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 121 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 121 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925