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 2ol3_1_P DATA FIRST_RESID 1 DATA SEQUENCE SQYYYNSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.215 63.200 0.026 0.000 0.593 2 Q N 1.960 121.792 119.800 0.053 0.000 2.454 2 Q HA 0.251 4.589 4.340 -0.002 0.000 0.247 2 Q C -0.888 175.135 176.000 0.037 0.000 1.028 2 Q CA 0.026 55.867 55.803 0.063 0.000 0.910 2 Q CB 0.444 29.233 28.738 0.086 0.000 1.276 2 Q HN 0.665 nan 8.270 nan 0.000 0.489 3 Y N 0.430 120.593 120.300 -0.228 0.000 2.352 3 Y HA 0.160 4.708 4.550 -0.002 0.000 0.326 3 Y C -1.144 174.517 175.900 -0.398 0.000 1.166 3 Y CA -1.126 56.765 58.100 -0.349 0.000 1.182 3 Y CB 0.699 38.807 38.460 -0.587 0.000 1.216 3 Y HN 0.541 nan 8.280 nan 0.000 0.474 4 Y N 6.631 126.338 120.300 -0.990 0.000 2.627 4 Y HA 0.261 4.811 4.550 -0.001 0.000 0.347 4 Y C -1.239 174.177 175.900 -0.807 0.000 1.099 4 Y CA -0.692 56.997 58.100 -0.686 0.000 1.408 4 Y CB -0.772 37.376 38.460 -0.519 0.000 1.247 4 Y HN 0.554 nan 8.280 nan 0.000 0.506 5 Y N 4.125 124.194 120.300 -0.386 0.000 2.511 5 Y HA 0.007 4.556 4.550 -0.001 0.000 0.332 5 Y C 0.982 176.725 175.900 -0.261 0.000 1.177 5 Y CA 0.257 58.289 58.100 -0.112 0.000 1.422 5 Y CB 0.319 38.781 38.460 0.004 0.000 1.271 5 Y HN 0.615 nan 8.280 nan 0.000 0.550 6 N N -0.049 118.717 118.700 0.109 0.000 2.514 6 N HA 0.329 5.068 4.740 -0.002 0.000 0.299 6 N C -1.000 174.542 175.510 0.052 0.000 1.292 6 N CA -0.450 52.628 53.050 0.047 0.000 0.963 6 N CB 0.824 39.378 38.487 0.112 0.000 1.124 6 N HN 0.506 nan 8.380 nan 0.000 0.580 7 S N -0.280 115.445 115.700 0.041 0.000 2.541 7 S HA 0.489 4.958 4.470 -0.002 0.000 0.283 7 S C 0.055 174.674 174.600 0.032 0.000 1.196 7 S CA -0.631 57.584 58.200 0.026 0.000 1.062 7 S CB 0.564 63.775 63.200 0.018 0.000 1.009 7 S HN 0.316 nan 8.310 nan 0.000 0.502 8 L N 0.000 121.233 121.223 0.017 0.000 2.949 8 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 8 L CA 0.000 54.849 54.840 0.015 0.000 0.813 8 L CB 0.000 42.061 42.059 0.003 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502