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 1zaf_1_C DATA FIRST_RESID 601 DATA SEQUENCE SGSHKLVQLL TTT 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 601 S HA 0.000 nan 4.470 nan 0.000 0.327 601 S C 0.000 174.593 174.600 -0.012 0.000 1.055 601 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 601 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 602 G N 2.191 110.988 108.800 -0.004 0.000 3.197 602 G HA2 0.613 4.573 3.960 0.000 0.000 0.167 602 G HA3 0.613 4.573 3.960 0.000 0.000 0.167 602 G C 0.557 175.444 174.900 -0.021 0.000 1.914 602 G CA 0.530 45.627 45.100 -0.006 0.000 0.956 602 G HN 1.990 nan 8.290 nan 0.000 0.480 603 S N -2.482 113.226 115.700 0.014 0.000 3.976 603 S HA -0.235 4.235 4.470 0.000 0.000 0.652 603 S C 1.016 175.624 174.600 0.013 0.000 1.522 603 S CA 1.301 59.541 58.200 0.068 0.000 1.667 603 S CB -1.510 61.699 63.200 0.015 0.000 0.332 603 S HN 1.695 nan 8.310 nan 0.000 1.594 604 H N 0.956 120.026 119.070 -0.000 0.000 2.512 604 H HA 0.402 4.958 4.556 -0.000 0.000 0.279 604 H C 1.604 176.932 175.328 -0.000 0.000 0.999 604 H CA 1.230 57.278 56.048 -0.000 0.000 1.283 604 H CB -0.145 29.617 29.762 -0.000 0.000 1.421 604 H HN 0.509 nan 8.280 nan 0.000 0.554 605 K N 0.355 120.587 120.400 -0.281 0.000 2.009 605 K HA -0.120 4.200 4.320 0.000 0.000 0.210 605 K C 2.001 178.578 176.600 -0.038 0.000 1.049 605 K CA 1.534 57.771 56.287 -0.084 0.000 0.929 605 K CB -0.249 32.152 32.500 -0.164 0.000 0.714 605 K HN 0.193 nan 8.250 nan 0.000 0.440 606 L N 1.251 122.434 121.223 -0.066 0.000 2.046 606 L HA -0.149 4.191 4.340 0.000 0.000 0.208 606 L C 2.046 178.910 176.870 -0.010 0.000 1.077 606 L CA 1.503 56.323 54.840 -0.034 0.000 0.747 606 L CB -0.302 41.733 42.059 -0.040 0.000 0.896 606 L HN -0.061 nan 8.230 nan 0.000 0.432 607 V N 0.669 120.581 119.914 -0.003 0.000 2.307 607 V HA -0.316 3.804 4.120 0.000 0.000 0.245 607 V C 2.687 178.797 176.094 0.026 0.000 1.045 607 V CA 1.986 64.295 62.300 0.015 0.000 1.024 607 V CB -1.037 30.801 31.823 0.026 0.000 0.651 607 V HN 0.757 nan 8.190 nan 0.000 0.449 608 Q N -0.535 119.290 119.800 0.043 0.000 2.226 608 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 608 Q C 2.079 178.095 176.000 0.027 0.000 0.975 608 Q CA 1.464 57.293 55.803 0.043 0.000 0.866 608 Q CB -0.396 28.381 28.738 0.066 0.000 0.915 608 Q HN 0.441 nan 8.270 nan 0.000 0.440 609 L N 0.668 121.904 121.223 0.021 0.000 2.240 609 L HA 0.045 4.385 4.340 0.000 0.000 0.211 609 L C 2.052 178.927 176.870 0.009 0.000 1.106 609 L CA 1.211 56.059 54.840 0.013 0.000 0.793 609 L CB -0.395 41.669 42.059 0.008 0.000 0.927 609 L HN 0.278 nan 8.230 nan 0.000 0.446 610 L N -1.006 120.222 121.223 0.008 0.000 2.395 610 L HA -0.067 4.273 4.340 0.000 0.000 0.218 610 L C 1.281 178.155 176.870 0.007 0.000 1.130 610 L CA 1.222 56.066 54.840 0.006 0.000 0.826 610 L CB -0.489 41.572 42.059 0.004 0.000 0.941 610 L HN 0.405 nan 8.230 nan 0.000 0.451 611 T N -4.172 110.388 114.554 0.011 0.000 3.266 611 T HA 0.219 4.569 4.350 0.000 0.000 0.278 611 T C 0.266 174.972 174.700 0.010 0.000 1.010 611 T CA -0.131 61.975 62.100 0.010 0.000 0.909 611 T CB -0.085 68.790 68.868 0.012 0.000 1.122 611 T HN 0.199 nan 8.240 nan 0.000 0.536 612 T N -2.120 112.440 114.554 0.009 0.000 2.821 612 T HA 0.696 5.046 4.350 0.000 0.000 0.306 612 T C -0.809 173.895 174.700 0.007 0.000 1.313 612 T CA -0.586 61.520 62.100 0.009 0.000 1.012 612 T CB 2.015 70.889 68.868 0.011 0.000 1.298 612 T HN 0.043 nan 8.240 nan 0.000 0.502 613 T N 0.000 114.558 114.554 0.006 0.000 0.000 613 T HA 0.000 4.350 4.350 0.000 0.000 0.000 613 T CA 0.000 62.103 62.100 0.005 0.000 0.000 613 T CB 0.000 68.870 68.868 0.004 0.000 0.000 613 T HN 0.000 nan 8.240 nan 0.000 0.000