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 3b9f_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.918 109.727 108.800 0.014 0.000 2.175 2 G HA2 -0.209 3.751 3.960 0.000 0.000 0.265 2 G HA3 -0.209 3.751 3.960 0.000 0.000 0.265 2 G C -0.308 174.605 174.900 0.022 0.000 0.979 2 G CA 0.807 45.916 45.100 0.014 0.000 0.663 2 G HN 1.358 nan 8.290 nan 0.000 0.533 3 L N 0.663 121.903 121.223 0.029 0.000 2.294 3 L HA 0.495 4.835 4.340 0.000 0.000 0.283 3 L C 0.775 177.679 176.870 0.056 0.000 1.015 3 L CA -0.917 53.947 54.840 0.040 0.000 0.831 3 L CB 1.326 43.404 42.059 0.031 0.000 1.217 3 L HN 0.073 nan 8.230 nan 0.000 0.420 4 R N 3.872 124.426 120.500 0.090 0.000 2.298 4 R HA 0.179 4.519 4.340 0.000 0.000 0.310 4 R C -1.623 174.741 176.300 0.108 0.000 1.068 4 R CA -1.571 54.607 56.100 0.129 0.000 0.957 4 R CB 0.794 31.237 30.300 0.238 0.000 1.003 4 R HN 0.304 nan 8.270 nan 0.000 0.454 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 0.560 177.840 177.300 -0.034 0.000 1.150 5 P CA 1.350 64.460 63.100 0.016 0.000 0.843 5 P CB 0.242 31.948 31.700 0.010 0.000 0.787 6 L N -4.118 117.066 121.223 -0.065 0.000 2.592 6 L HA 0.153 4.493 4.340 0.000 0.000 0.227 6 L C 1.057 177.516 176.870 -0.686 0.000 1.127 6 L CA 0.290 54.934 54.840 -0.326 0.000 0.884 6 L CB -0.159 41.670 42.059 -0.382 0.000 1.065 6 L HN -0.030 nan 8.230 nan 0.000 0.457 7 F N -0.805 119.145 119.950 -0.000 0.000 1.948 7 F HA 0.132 4.659 4.527 -0.000 0.000 0.221 7 F C 2.082 177.882 175.800 -0.000 0.000 1.234 7 F CA -0.295 57.705 58.000 -0.000 0.000 1.301 7 F CB -0.215 38.785 39.000 -0.000 0.000 1.848 7 F HN -0.300 nan 8.300 nan 0.000 0.260 8 E N 1.131 121.461 120.200 0.216 0.000 2.114 8 E HA -0.201 4.149 4.350 0.000 0.000 0.199 8 E C 1.653 178.290 176.600 0.061 0.000 1.008 8 E CA 1.725 58.191 56.400 0.110 0.000 0.810 8 E CB -0.293 29.457 29.700 0.084 0.000 0.739 8 E HN 0.271 nan 8.360 nan 0.000 0.456 9 K N 0.063 120.492 120.400 0.048 0.000 2.439 9 K HA -0.025 4.295 4.320 0.000 0.000 0.197 9 K C 1.098 177.697 176.600 -0.001 0.000 1.041 9 K CA 0.742 57.040 56.287 0.018 0.000 0.970 9 K CB 0.133 32.641 32.500 0.013 0.000 0.773 9 K HN 0.008 nan 8.250 nan 0.000 0.479 10 K N -0.084 120.309 120.400 -0.012 0.000 2.387 10 K HA 0.147 4.467 4.320 0.000 0.000 0.203 10 K C -0.246 176.345 176.600 -0.015 0.000 1.030 10 K CA 0.007 56.273 56.287 -0.034 0.000 1.099 10 K CB 0.979 33.426 32.500 -0.088 0.000 0.863 10 K HN -0.131 nan 8.250 nan 0.000 0.529 11 S N 1.114 116.822 115.700 0.013 0.000 3.641 11 S HA -0.150 4.320 4.470 0.000 0.000 0.346 11 S C -0.266 174.356 174.600 0.037 0.000 1.074 11 S CA 0.543 58.759 58.200 0.027 0.000 1.026 11 S CB -1.354 61.855 63.200 0.014 0.000 0.908 11 S HN 0.318 nan 8.310 nan 0.000 0.479 12 L N 0.384 121.642 121.223 0.059 0.000 2.346 12 L HA 0.568 4.908 4.340 0.000 0.000 0.274 12 L C 0.763 177.784 176.870 0.252 0.000 1.007 12 L CA -0.678 54.218 54.840 0.094 0.000 0.818 12 L CB 1.676 43.724 42.059 -0.018 0.000 1.284 12 L HN 0.200 nan 8.230 nan 0.000 0.424 13 E N 0.690 121.027 120.200 0.228 0.000 3.029 13 E HA 0.423 4.773 4.350 0.000 0.000 0.249 13 E C -1.202 175.545 176.600 0.246 0.000 1.089 13 E CA -0.624 55.895 56.400 0.199 0.000 1.089 13 E CB 1.328 31.080 29.700 0.086 0.000 1.428 13 E HN 0.473 nan 8.360 nan 0.000 0.555 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683