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 2bsr_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRIYDLIEL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 1 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 2 R N 2.469 122.963 120.500 -0.010 0.000 2.637 2 R HA 0.333 4.673 4.340 0.000 0.000 0.269 2 R C 0.446 176.758 176.300 0.021 0.000 1.089 2 R CA -0.432 55.667 56.100 -0.000 0.000 1.177 2 R CB 0.523 30.816 30.300 -0.012 0.000 1.091 2 R HN 0.504 nan 8.270 nan 0.000 0.540 3 I N 1.115 121.708 120.570 0.039 0.000 2.638 3 I HA -0.096 4.074 4.170 0.000 0.000 0.286 3 I C 0.449 176.644 176.117 0.131 0.000 1.088 3 I CA 0.168 61.511 61.300 0.073 0.000 1.397 3 I CB 0.646 38.680 38.000 0.058 0.000 1.414 3 I HN 0.668 nan 8.210 nan 0.000 0.566 4 Y N 4.548 124.848 120.300 -0.000 0.000 2.301 4 Y HA 0.007 4.557 4.550 -0.000 0.000 0.295 4 Y C 0.603 176.503 175.900 -0.000 0.000 1.126 4 Y CA -0.602 57.498 58.100 -0.000 0.000 1.154 4 Y CB 0.428 38.888 38.460 -0.000 0.000 1.075 4 Y HN 0.493 nan 8.280 nan 0.000 0.534 5 D N 3.249 123.725 120.400 0.128 0.000 2.662 5 D HA -0.012 4.628 4.640 0.000 0.000 0.233 5 D C -0.519 175.814 176.300 0.056 0.000 1.129 5 D CA 0.611 54.615 54.000 0.008 0.000 0.851 5 D CB 0.841 41.634 40.800 -0.012 0.000 1.152 5 D HN 0.234 nan 8.370 nan 0.000 0.507 6 L N 1.604 122.849 121.223 0.038 0.000 2.289 6 L HA 0.628 4.968 4.340 0.000 0.000 0.285 6 L C -0.317 176.564 176.870 0.019 0.000 1.049 6 L CA -0.400 54.468 54.840 0.047 0.000 0.804 6 L CB 1.215 43.310 42.059 0.060 0.000 1.195 6 L HN 0.329 nan 8.230 nan 0.000 0.428 7 I N 1.764 122.346 120.570 0.020 0.000 2.730 7 I HA 0.560 4.730 4.170 0.000 0.000 0.298 7 I C -0.984 175.140 176.117 0.011 0.000 1.089 7 I CA -0.376 60.930 61.300 0.010 0.000 1.041 7 I CB 2.222 40.227 38.000 0.009 0.000 1.235 7 I HN 0.823 nan 8.210 nan 0.000 0.423 8 E N 6.016 126.220 120.200 0.007 0.000 2.227 8 E HA 0.412 4.763 4.350 0.000 0.000 0.268 8 E C -1.198 175.405 176.600 0.004 0.000 0.907 8 E CA -0.863 55.541 56.400 0.006 0.000 0.786 8 E CB 2.401 32.104 29.700 0.005 0.000 1.191 8 E HN 0.429 nan 8.360 nan 0.000 0.411 9 L N 0.000 121.226 121.223 0.005 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.842 54.840 0.004 0.000 0.813 9 L CB 0.000 42.061 42.059 0.004 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502