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 1u3s_1_C DATA FIRST_RESID 605 DATA SEQUENCE KLVQLLTTT 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 605 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 605 K C 0.000 176.600 176.600 -0.000 0.000 0.988 605 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 605 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 606 L N 2.545 123.768 121.223 -0.000 0.000 2.005 606 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 606 L C 1.954 178.824 176.870 -0.000 0.000 1.072 606 L CA 1.628 56.468 54.840 -0.000 0.000 0.744 606 L CB -0.327 41.732 42.059 -0.000 0.000 0.895 606 L HN 0.106 8.336 8.230 -0.000 0.000 0.433 607 V N 0.845 120.759 119.914 -0.000 0.000 2.407 607 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 607 V C 2.718 178.812 176.094 -0.000 0.000 1.055 607 V CA 2.035 64.335 62.300 -0.000 0.000 1.049 607 V CB -0.945 30.878 31.823 -0.000 0.000 0.662 607 V HN 0.784 8.974 8.190 -0.000 0.000 0.455 608 Q N -0.334 119.466 119.800 -0.000 0.000 2.230 608 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 608 Q C 2.063 178.063 176.000 -0.000 0.000 0.963 608 Q CA 1.532 57.335 55.803 -0.000 0.000 0.866 608 Q CB -0.341 28.397 28.738 -0.000 0.000 0.931 608 Q HN 0.528 8.798 8.270 -0.000 0.000 0.452 609 L N 0.282 121.505 121.223 -0.000 0.000 2.240 609 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 609 L C 2.213 179.084 176.870 -0.000 0.000 1.106 609 L CA 0.398 55.238 54.840 -0.000 0.000 0.793 609 L CB -0.109 41.950 42.059 -0.000 0.000 0.927 609 L HN 0.251 8.481 8.230 -0.000 0.000 0.446 610 L N -0.383 120.840 121.223 -0.000 0.000 2.217 610 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 610 L C 2.275 179.145 176.870 -0.000 0.000 1.107 610 L CA 1.557 56.397 54.840 -0.000 0.000 0.783 610 L CB -0.416 41.643 42.059 -0.000 0.000 0.919 610 L HN 0.415 8.645 8.230 -0.000 0.000 0.442 611 T N -5.140 109.414 114.554 -0.000 0.000 3.069 611 T HA 0.099 4.449 4.350 -0.000 0.000 0.252 611 T C 0.616 175.316 174.700 -0.000 0.000 1.053 611 T CA 0.148 62.248 62.100 -0.000 0.000 0.964 611 T CB -0.149 68.719 68.868 -0.000 0.000 1.005 611 T HN 0.274 8.514 8.240 -0.000 0.000 0.532 612 T N -1.401 113.153 114.554 -0.000 0.000 2.901 612 T HA 0.698 5.048 4.350 -0.000 0.000 0.293 612 T C -0.669 174.031 174.700 -0.000 0.000 1.084 612 T CA -0.583 61.517 62.100 -0.000 0.000 1.008 612 T CB 2.189 71.057 68.868 -0.000 0.000 1.170 612 T HN 0.021 8.261 8.240 -0.000 0.000 0.509 613 T N 0.000 114.554 114.554 -0.000 0.000 3.816 613 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 613 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 613 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 613 T HN 0.000 8.240 8.240 -0.000 0.000 0.658