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 1x76_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 2.705 123.928 121.223 -0.000 0.000 2.042 606 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 606 L C 1.901 178.771 176.870 -0.000 0.000 1.076 606 L CA 1.706 56.546 54.840 -0.000 0.000 0.749 606 L CB -0.323 41.736 42.059 -0.000 0.000 0.893 606 L HN 0.132 8.362 8.230 -0.000 0.000 0.432 607 V N 0.620 120.534 119.914 -0.000 0.000 2.358 607 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 607 V C 2.675 178.769 176.094 -0.000 0.000 1.047 607 V CA 1.952 64.252 62.300 -0.000 0.000 1.035 607 V CB -0.970 30.853 31.823 -0.000 0.000 0.658 607 V HN 0.779 8.969 8.190 -0.000 0.000 0.452 608 Q N -0.161 119.639 119.800 -0.000 0.000 2.291 608 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 608 Q C 2.039 178.039 176.000 -0.000 0.000 0.970 608 Q CA 1.530 57.333 55.803 -0.000 0.000 0.876 608 Q CB -0.336 28.402 28.738 -0.000 0.000 0.935 608 Q HN 0.532 8.802 8.270 -0.000 0.000 0.455 609 L N 0.231 121.454 121.223 -0.000 0.000 2.341 609 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 609 L C 2.107 178.977 176.870 -0.000 0.000 1.115 609 L CA 0.355 55.195 54.840 -0.000 0.000 0.820 609 L CB -0.049 42.010 42.059 -0.000 0.000 0.944 609 L HN 0.260 8.490 8.230 -0.000 0.000 0.452 610 L N -0.455 120.768 121.223 -0.000 0.000 2.395 610 L HA -0.059 4.281 4.340 -0.000 0.000 0.218 610 L C 1.850 178.720 176.870 -0.000 0.000 1.130 610 L CA 1.179 56.020 54.840 -0.000 0.000 0.826 610 L CB -0.287 41.772 42.059 -0.000 0.000 0.941 610 L HN 0.379 8.609 8.230 -0.000 0.000 0.451 611 T N -4.702 109.852 114.554 -0.000 0.000 3.182 611 T HA 0.170 4.520 4.350 -0.000 0.000 0.277 611 T C 0.409 175.109 174.700 -0.000 0.000 1.013 611 T CA -0.050 62.050 62.100 -0.000 0.000 0.900 611 T CB -0.055 68.813 68.868 -0.000 0.000 1.098 611 T HN 0.205 8.445 8.240 -0.000 0.000 0.543 612 T N -1.573 112.981 114.554 -0.000 0.000 2.883 612 T HA 0.719 5.069 4.350 -0.000 0.000 0.301 612 T C -0.791 173.909 174.700 -0.000 0.000 1.158 612 T CA -0.587 61.513 62.100 -0.000 0.000 1.007 612 T CB 2.157 71.025 68.868 -0.000 0.000 1.186 612 T HN 0.060 8.300 8.240 -0.000 0.000 0.499 613 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