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 3eqs_1_B DATA FIRST_RESID 1 DATA SEQUENCE TSFAEYWNLL S 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.639 174.700 -0.102 0.000 1.109 1 T CA 0.000 61.966 62.100 -0.223 0.000 1.349 1 T CB 0.000 68.505 68.868 -0.606 0.000 0.612 2 S N 2.133 117.792 115.700 -0.068 0.000 2.632 2 S HA 0.574 5.092 4.470 0.080 0.000 0.267 2 S C 1.222 175.939 174.600 0.195 0.000 1.276 2 S CA -0.756 57.498 58.200 0.090 0.000 0.998 2 S CB 0.455 63.702 63.200 0.078 0.000 0.953 2 S HN 0.610 nan 8.310 nan 0.000 0.547 3 F N 1.859 121.923 119.950 0.191 0.000 2.087 3 F HA -0.148 4.394 4.527 0.024 0.000 0.299 3 F C 2.407 178.354 175.800 0.245 0.000 1.100 3 F CA 2.133 60.281 58.000 0.246 0.000 1.226 3 F CB -1.022 38.047 39.000 0.115 0.000 0.983 3 F HN 0.743 nan 8.300 nan 0.000 0.479 4 A N -0.143 122.761 122.820 0.140 0.000 1.933 4 A HA -0.189 4.179 4.320 0.080 0.000 0.218 4 A C 2.116 179.695 177.584 -0.008 0.000 1.175 4 A CA 1.780 53.853 52.037 0.060 0.000 0.628 4 A CB -0.876 18.207 19.000 0.138 0.000 0.814 4 A HN 0.594 nan 8.150 nan 0.000 0.444 5 E N -1.334 118.841 120.200 -0.043 0.000 2.051 5 E HA -0.213 4.185 4.350 0.080 0.000 0.192 5 E C 1.821 178.338 176.600 -0.139 0.000 0.991 5 E CA 1.562 57.890 56.400 -0.120 0.000 0.799 5 E CB -0.320 29.255 29.700 -0.208 0.000 0.748 5 E HN 0.777 nan 8.360 nan 0.000 0.449 6 Y N -0.262 119.982 120.300 -0.093 0.000 2.181 6 Y HA -0.221 4.372 4.550 0.072 0.000 0.288 6 Y C 2.093 177.899 175.900 -0.155 0.000 1.146 6 Y CA 1.075 59.109 58.100 -0.110 0.000 1.164 6 Y CB -0.430 37.974 38.460 -0.093 0.000 0.982 6 Y HN 0.291 nan 8.280 nan 0.000 0.515 7 W N 1.104 122.217 121.300 -0.310 0.000 2.388 7 W HA -0.204 4.495 4.660 0.064 0.000 0.294 7 W C 1.174 177.598 176.519 -0.158 0.000 1.212 7 W CA 1.442 58.575 57.345 -0.354 0.000 1.271 7 W CB -0.237 28.828 29.460 -0.658 0.000 1.126 7 W HN 0.117 nan 8.180 nan 0.000 0.535 8 N N 1.025 119.706 118.700 -0.032 0.000 2.453 8 N HA -0.113 4.675 4.740 0.080 0.000 0.183 8 N C 1.709 177.149 175.510 -0.117 0.000 1.041 8 N CA 0.991 54.006 53.050 -0.058 0.000 0.900 8 N CB -0.678 37.811 38.487 0.003 0.000 0.961 8 N HN 0.285 nan 8.380 nan 0.000 0.443 9 L N 0.271 121.420 121.223 -0.124 0.000 2.456 9 L HA -0.031 4.357 4.340 0.080 0.000 0.224 9 L C 1.819 178.589 176.870 -0.168 0.000 1.148 9 L CA 0.323 55.095 54.840 -0.113 0.000 0.825 9 L CB -0.225 41.794 42.059 -0.067 0.000 0.937 9 L HN 0.111 nan 8.230 nan 0.000 0.450 10 L N -1.457 119.592 121.223 -0.290 0.000 2.291 10 L HA -0.055 4.333 4.340 0.080 0.000 0.214 10 L C 1.231 177.967 176.870 -0.225 0.000 1.120 10 L CA 0.361 55.003 54.840 -0.331 0.000 0.799 10 L CB -0.132 41.565 42.059 -0.604 0.000 0.925 10 L HN 0.160 nan 8.230 nan 0.000 0.446 11 S N 0.000 115.592 115.700 -0.179 0.000 0.000 11 S HA 0.000 4.518 4.470 0.080 0.000 0.000 11 S CA 0.000 58.134 58.200 -0.110 0.000 0.000 11 S CB 0.000 63.154 63.200 -0.077 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000