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 1fiz_1_L DATA FIRST_RESID 3 DATA SEQUENCE ATCDGPCGLR FRQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.584 177.584 0.000 0.000 1.274 3 A CA 0.000 52.038 52.037 0.001 0.000 0.836 3 A CB 0.000 19.001 19.000 0.001 0.000 0.831 4 T N -2.517 112.037 114.554 0.000 0.000 2.856 4 T HA 0.163 4.513 4.350 -0.000 0.000 0.329 4 T C 1.012 175.711 174.700 -0.001 0.000 1.094 4 T CA 0.660 62.760 62.100 -0.000 0.000 1.112 4 T CB 0.747 69.615 68.868 -0.000 0.000 1.009 4 T HN 0.631 nan 8.240 nan 0.000 0.550 5 C N 1.829 121.128 119.300 -0.002 0.000 2.693 5 C HA 0.266 4.726 4.460 -0.000 0.000 0.286 5 C C 1.279 176.267 174.990 -0.003 0.000 1.277 5 C CA -0.229 58.787 59.018 -0.004 0.000 1.705 5 C CB -1.958 25.779 27.740 -0.005 0.000 1.879 5 C HN 0.997 nan 8.230 nan 0.000 0.607 6 D N -0.154 120.245 120.400 -0.002 0.000 2.399 6 D HA 0.521 5.161 4.640 -0.000 0.000 0.288 6 D C 0.816 177.115 176.300 -0.000 0.000 1.197 6 D CA 1.501 55.500 54.000 -0.001 0.000 1.081 6 D CB 0.352 41.151 40.800 -0.001 0.000 1.139 6 D HN 0.414 nan 8.370 nan 0.000 0.554 7 G N -0.654 108.146 108.800 0.001 0.000 2.796 7 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.571 7 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.571 7 G C -2.262 172.639 174.900 0.002 0.000 1.370 7 G CA -0.402 44.699 45.100 0.002 0.000 0.856 7 G HN 0.611 nan 8.290 nan 0.000 0.538 8 P HA 0.388 nan 4.420 nan 0.000 0.264 8 P C 0.938 178.239 177.300 0.002 0.000 1.193 8 P CA 0.580 63.683 63.100 0.004 0.000 0.763 8 P CB 0.027 31.732 31.700 0.007 0.000 0.810 9 C N -0.145 119.155 119.300 0.000 0.000 2.345 9 C HA 0.819 5.279 4.460 -0.000 0.000 0.369 9 C C 1.595 176.583 174.990 -0.003 0.000 1.273 9 C CA 0.395 59.411 59.018 -0.003 0.000 2.310 9 C CB -0.051 27.687 27.740 -0.004 0.000 2.219 9 C HN 0.919 nan 8.230 nan 0.000 0.587 10 G N 0.025 108.820 108.800 -0.008 0.000 2.168 10 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 10 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 10 G C -0.407 174.488 174.900 -0.007 0.000 0.997 10 G CA 0.453 45.547 45.100 -0.010 0.000 0.708 10 G HN 1.239 nan 8.290 nan 0.000 0.520 11 L N 0.950 122.169 121.223 -0.007 0.000 2.313 11 L HA 0.668 5.008 4.340 -0.000 0.000 0.282 11 L C 0.837 177.699 176.870 -0.014 0.000 1.092 11 L CA -0.437 54.405 54.840 0.003 0.000 0.831 11 L CB 0.347 42.412 42.059 0.009 0.000 1.159 11 L HN 0.315 nan 8.230 nan 0.000 0.442 12 R N 3.469 123.969 120.500 0.001 0.000 2.705 12 R HA 0.457 4.797 4.340 -0.000 0.000 0.246 12 R C -0.382 175.932 176.300 0.022 0.000 1.142 12 R CA -0.911 55.143 56.100 -0.077 0.000 1.114 12 R CB 0.547 30.775 30.300 -0.120 0.000 1.256 12 R HN 0.508 nan 8.270 nan 0.000 0.536 13 F N 0.813 120.763 119.950 -0.000 0.000 2.783 13 F HA -0.266 4.261 4.527 -0.000 0.000 0.222 13 F C 1.069 176.870 175.800 -0.000 0.000 1.028 13 F CA 0.316 58.316 58.000 -0.000 0.000 0.862 13 F CB -1.017 37.983 39.000 -0.000 0.000 0.744 13 F HN 0.518 nan 8.300 nan 0.000 0.850 14 R N -0.339 120.213 120.500 0.087 0.000 2.285 14 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 14 R C 1.146 177.492 176.300 0.078 0.000 1.068 14 R CA 0.655 56.794 56.100 0.066 0.000 1.004 14 R CB -0.077 30.238 30.300 0.025 0.000 0.873 14 R HN 0.585 nan 8.270 nan 0.000 0.467 15 Q N 0.000 119.866 119.800 0.110 0.000 0.000 15 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 15 Q CA 0.000 55.861 55.803 0.096 0.000 0.000 15 Q CB 0.000 28.809 28.738 0.119 0.000 0.000 15 Q HN 0.000 nan 8.270 nan 0.000 0.000