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 1s9v_1_C DATA FIRST_RESID 1 DATA SEQUENCE LQPFPQPELP Y 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.848 176.870 -0.036 0.000 1.165 1 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 1 L CB 0.000 nan 42.059 nan 0.000 0.961 2 Q N 1.480 121.233 119.800 -0.080 0.000 2.269 2 Q HA 0.801 5.141 4.340 0.000 0.000 0.263 2 Q C -2.914 172.985 176.000 -0.168 0.000 0.983 2 Q CA -0.847 54.942 55.803 -0.022 0.000 0.777 2 Q CB 1.820 nan 28.738 nan 0.000 1.273 2 Q HN 0.898 nan 8.270 nan 0.000 0.440 3 P HA 0.538 nan 4.420 nan 0.000 0.275 3 P C -1.073 176.313 177.300 0.143 0.000 1.227 3 P CA -0.255 62.787 63.100 -0.096 0.000 0.781 3 P CB 0.432 32.117 31.700 -0.024 0.000 0.906 4 F N 3.617 123.567 119.950 -0.000 0.000 2.404 4 F HA 0.384 4.911 4.527 -0.000 0.000 0.354 4 F C -0.893 174.907 175.800 -0.000 0.000 1.122 4 F CA -2.729 55.271 58.000 -0.000 0.000 1.080 4 F CB -0.043 38.957 39.000 -0.000 0.000 1.131 4 F HN 0.263 nan 8.300 nan 0.000 0.471 5 P HA 0.407 nan 4.420 nan 0.000 0.283 5 P C -1.544 175.795 177.300 0.064 0.000 1.278 5 P CA -0.743 62.414 63.100 0.095 0.000 0.834 5 P CB 1.491 33.232 31.700 0.067 0.000 1.150 6 Q N 0.807 120.633 119.800 0.043 0.000 2.271 6 Q HA 0.446 4.786 4.340 0.000 0.000 0.258 6 Q C -1.802 174.207 176.000 0.015 0.000 0.936 6 Q CA -1.488 54.331 55.803 0.027 0.000 0.909 6 Q CB 1.170 29.923 28.738 0.025 0.000 1.253 6 Q HN 0.424 nan 8.270 nan 0.000 0.440 7 P HA 0.242 nan 4.420 nan 0.000 0.285 7 P C -1.030 176.270 177.300 0.001 0.000 1.269 7 P CA -0.533 62.567 63.100 0.000 0.000 0.844 7 P CB 1.394 33.089 31.700 -0.008 0.000 1.094 8 E N 0.993 121.194 120.200 0.001 0.000 2.277 8 E HA 0.366 4.716 4.350 0.000 0.000 0.274 8 E C -0.956 175.643 176.600 -0.001 0.000 1.022 8 E CA -0.519 55.881 56.400 0.001 0.000 0.853 8 E CB 0.451 30.152 29.700 0.002 0.000 1.086 8 E HN 0.344 nan 8.360 nan 0.000 0.397 9 L N 4.912 126.135 121.223 -0.001 0.000 2.295 9 L HA 0.475 4.815 4.340 0.000 0.000 0.285 9 L C -1.826 175.042 176.870 -0.002 0.000 1.035 9 L CA -2.200 52.638 54.840 -0.003 0.000 0.806 9 L CB 1.175 43.233 42.059 -0.003 0.000 1.214 9 L HN 0.531 nan 8.230 nan 0.000 0.426 10 P HA 0.263 nan 4.420 nan 0.000 0.271 10 P C -0.597 176.702 177.300 -0.002 0.000 1.220 10 P CA 0.296 63.395 63.100 -0.003 0.000 0.768 10 P CB 0.255 31.953 31.700 -0.003 0.000 0.848 11 Y N 0.000 120.299 120.300 -0.002 0.000 0.000 11 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 11 Y CA 0.000 58.099 58.100 -0.001 0.000 0.000 11 Y CB 0.000 nan 38.460 nan 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000