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 1yye_1_C DATA FIRST_RESID 604 DATA SEQUENCE HKLVQLLTTT 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 604 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 604 H C 0.000 175.328 175.328 -0.000 0.000 0.993 604 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 604 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 605 K N 1.178 121.295 120.400 -0.471 0.000 2.002 605 K HA -0.052 4.268 4.320 0.000 0.000 0.209 605 K C 2.201 178.747 176.600 -0.090 0.000 1.048 605 K CA 1.823 57.958 56.287 -0.253 0.000 0.930 605 K CB 0.058 32.392 32.500 -0.277 0.000 0.714 605 K HN 0.051 nan 8.250 nan 0.000 0.438 606 L N 0.828 122.002 121.223 -0.082 0.000 2.012 606 L HA -0.173 4.167 4.340 0.000 0.000 0.210 606 L C 1.932 178.793 176.870 -0.015 0.000 1.073 606 L CA 1.632 56.448 54.840 -0.040 0.000 0.748 606 L CB -0.497 41.541 42.059 -0.036 0.000 0.891 606 L HN -0.040 nan 8.230 nan 0.000 0.431 607 V N 0.593 120.505 119.914 -0.003 0.000 2.343 607 V HA -0.336 3.784 4.120 0.000 0.000 0.247 607 V C 2.695 178.806 176.094 0.029 0.000 1.051 607 V CA 2.096 64.408 62.300 0.020 0.000 1.036 607 V CB -0.962 30.886 31.823 0.042 0.000 0.654 607 V HN 0.735 nan 8.190 nan 0.000 0.451 608 Q N -0.030 119.795 119.800 0.042 0.000 2.124 608 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 608 Q C 2.145 178.159 176.000 0.023 0.000 0.977 608 Q CA 1.619 57.449 55.803 0.045 0.000 0.850 608 Q CB -0.455 28.326 28.738 0.072 0.000 0.901 608 Q HN 0.513 nan 8.270 nan 0.000 0.429 609 L N 0.329 121.558 121.223 0.011 0.000 2.217 609 L HA -0.063 4.277 4.340 0.000 0.000 0.211 609 L C 2.239 179.111 176.870 0.004 0.000 1.107 609 L CA 0.560 55.403 54.840 0.005 0.000 0.783 609 L CB -0.198 41.859 42.059 -0.004 0.000 0.919 609 L HN 0.239 nan 8.230 nan 0.000 0.442 610 L N -0.432 120.794 121.223 0.005 0.000 2.313 610 L HA -0.079 4.261 4.340 0.000 0.000 0.214 610 L C 1.866 178.740 176.870 0.007 0.000 1.119 610 L CA 1.276 56.119 54.840 0.005 0.000 0.809 610 L CB -0.308 41.754 42.059 0.005 0.000 0.933 610 L HN 0.390 nan 8.230 nan 0.000 0.449 611 T N -4.227 110.334 114.554 0.011 0.000 3.215 611 T HA 0.193 4.543 4.350 0.000 0.000 0.271 611 T C 0.319 175.025 174.700 0.011 0.000 1.012 611 T CA -0.113 61.994 62.100 0.011 0.000 0.899 611 T CB -0.193 68.683 68.868 0.014 0.000 1.089 611 T HN 0.221 nan 8.240 nan 0.000 0.552 612 T N -2.040 112.520 114.554 0.010 0.000 2.843 612 T HA 0.705 5.055 4.350 0.000 0.000 0.302 612 T C -0.758 173.945 174.700 0.006 0.000 1.232 612 T CA -0.611 61.494 62.100 0.009 0.000 1.009 612 T CB 2.059 70.934 68.868 0.011 0.000 1.254 612 T HN 0.056 nan 8.240 nan 0.000 0.504 613 T N 0.000 114.557 114.554 0.006 0.000 3.816 613 T HA 0.000 4.350 4.350 0.000 0.000 0.228 613 T CA 0.000 62.102 62.100 0.004 0.000 1.349 613 T CB 0.000 68.870 68.868 0.003 0.000 0.612 613 T HN 0.000 nan 8.240 nan 0.000 0.658