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 1uhl_1_C DATA FIRST_RESID 604 DATA SEQUENCE HKILHRLLQ 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 nan 4.556 nan 0.000 0.296 604 H C 0.000 175.315 175.328 -0.022 0.000 0.993 604 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 604 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 605 K N -0.543 119.951 120.400 0.156 0.000 1.933 605 K HA -0.060 4.260 4.320 -0.000 0.000 0.172 605 K C 0.574 177.218 176.600 0.074 0.000 2.647 605 K CA 0.867 57.192 56.287 0.063 0.000 1.234 605 K CB -0.692 31.824 32.500 0.027 0.000 2.909 605 K HN 0.278 nan 8.250 nan 0.000 0.322 606 I N 2.655 123.259 120.570 0.056 0.000 2.127 606 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 606 I C 2.707 178.845 176.117 0.035 0.000 1.075 606 I CA 1.726 63.049 61.300 0.039 0.000 1.334 606 I CB -0.484 37.531 38.000 0.025 0.000 1.040 606 I HN 0.296 nan 8.210 nan 0.000 0.405 607 L N 0.441 121.672 121.223 0.013 0.000 1.956 607 L HA -0.338 4.002 4.340 -0.000 0.000 0.216 607 L C 2.786 179.664 176.870 0.013 0.000 1.073 607 L CA 1.930 56.759 54.840 -0.019 0.000 0.762 607 L CB -0.854 41.152 42.059 -0.087 0.000 0.889 607 L HN 0.390 nan 8.230 nan 0.000 0.433 608 H N 0.231 119.259 119.070 -0.070 0.000 2.275 608 H HA -0.289 4.267 4.556 -0.000 0.000 0.287 608 H C 2.327 177.643 175.328 -0.020 0.000 1.097 608 H CA 2.635 58.661 56.048 -0.037 0.000 1.169 608 H CB -0.219 29.541 29.762 -0.003 0.000 1.349 608 H HN 0.402 nan 8.280 nan 0.000 0.501 609 R N 1.386 121.963 120.500 0.129 0.000 2.241 609 R HA -0.103 4.237 4.340 -0.000 0.000 0.224 609 R C 2.119 178.434 176.300 0.025 0.000 1.101 609 R CA 1.286 57.426 56.100 0.068 0.000 0.995 609 R CB -0.543 29.791 30.300 0.058 0.000 0.870 609 R HN 0.324 nan 8.270 nan 0.000 0.463 610 L N 0.542 121.771 121.223 0.012 0.000 2.162 610 L HA 0.032 4.371 4.340 -0.000 0.000 0.205 610 L C 2.513 179.369 176.870 -0.024 0.000 1.086 610 L CA 0.533 55.370 54.840 -0.006 0.000 0.778 610 L CB -0.273 41.780 42.059 -0.009 0.000 0.928 610 L HN 0.055 nan 8.230 nan 0.000 0.446 611 L N -0.528 120.668 121.223 -0.046 0.000 2.131 611 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 611 L C 1.352 178.185 176.870 -0.061 0.000 1.092 611 L CA 0.771 55.567 54.840 -0.074 0.000 0.759 611 L CB -0.316 41.663 42.059 -0.133 0.000 0.903 611 L HN 0.373 nan 8.230 nan 0.000 0.435 612 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 612 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 612 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 612 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 612 Q HN 0.000 nan 8.270 nan 0.000 0.481