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 2cn0_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 1 C HA 0.000 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 4.557 113.366 108.800 0.016 0.000 2.168 2 G HA2 -0.274 3.694 3.960 0.012 0.000 0.263 2 G HA3 -0.274 3.696 3.960 0.016 0.000 0.263 2 G C -1.529 173.386 174.900 0.024 0.000 0.977 2 G CA 0.397 45.507 45.100 0.017 0.000 0.659 2 G HN 0.377 8.677 8.290 0.016 0.000 0.533 3 L N 0.316 121.557 121.223 0.030 0.000 2.316 3 L HA 0.059 4.426 4.340 0.046 0.000 0.280 3 L C -1.221 175.683 176.870 0.056 0.000 1.006 3 L CA -1.161 53.704 54.840 0.041 0.000 0.836 3 L CB 0.545 42.623 42.059 0.031 0.000 1.221 3 L HN -0.708 7.489 8.230 0.027 0.049 0.418 4 R N 4.768 125.322 120.500 0.090 0.000 2.298 4 R HA 0.276 4.672 4.340 0.095 0.000 0.310 4 R C -0.797 175.560 176.300 0.094 0.000 1.068 4 R CA -1.966 54.207 56.100 0.122 0.000 0.957 4 R CB -0.264 30.175 30.300 0.232 0.000 1.003 4 R HN -0.025 8.617 8.270 0.103 -0.310 0.454 5 P HA -0.281 4.140 4.420 0.002 0.000 0.217 5 P C -0.418 176.849 177.300 -0.055 0.000 1.151 5 P CA 2.913 66.015 63.100 0.003 0.000 0.849 5 P CB -0.276 31.422 31.700 -0.002 0.000 0.787 6 L N -5.932 115.229 121.223 -0.104 0.000 2.592 6 L HA 0.015 4.170 4.340 -0.308 0.000 0.227 6 L C -0.034 176.375 176.870 -0.769 0.000 1.127 6 L CA -0.049 54.561 54.840 -0.384 0.000 0.884 6 L CB -0.232 41.569 42.059 -0.429 0.000 1.065 6 L HN -0.392 7.809 8.230 -0.025 0.014 0.457 7 F N -2.908 117.042 119.950 -0.000 0.000 1.963 7 F HA -0.139 4.445 4.527 -0.000 -0.058 0.218 7 F C 0.777 176.577 175.800 -0.000 0.000 1.249 7 F CA 1.826 59.826 58.000 -0.000 0.000 1.294 7 F CB 0.851 39.851 39.000 -0.000 0.000 1.877 7 F HN -0.568 7.591 8.300 0.038 0.164 0.210 8 E N 0.892 121.213 120.200 0.202 0.000 2.118 8 E HA -0.352 4.058 4.350 0.100 0.000 0.195 8 E C 2.104 178.738 176.600 0.057 0.000 0.992 8 E CA 3.615 60.078 56.400 0.104 0.000 0.804 8 E CB -0.814 28.934 29.700 0.080 0.000 0.741 8 E HN 0.321 8.827 8.360 0.243 0.000 0.458 9 K N -1.008 119.417 120.400 0.042 0.000 2.209 9 K HA -0.209 4.121 4.320 0.017 0.000 0.204 9 K C 0.948 177.548 176.600 -0.000 0.000 1.048 9 K CA 2.402 58.699 56.287 0.015 0.000 0.940 9 K CB 0.087 32.591 32.500 0.006 0.000 0.729 9 K HN -0.381 7.892 8.250 0.053 0.009 0.451 10 K N -5.329 115.064 120.400 -0.011 0.000 2.478 10 K HA 0.102 4.411 4.320 -0.019 0.000 0.205 10 K C -0.404 176.191 176.600 -0.008 0.000 1.033 10 K CA -0.706 55.566 56.287 -0.025 0.000 1.091 10 K CB 0.018 32.481 32.500 -0.061 0.000 0.844 10 K HN -0.581 7.637 8.250 -0.010 0.026 0.507 11 S N -0.637 115.073 115.700 0.017 0.000 3.614 11 S HA -0.350 4.147 4.470 0.045 0.000 0.360 11 S C -0.908 173.717 174.600 0.043 0.000 1.023 11 S CA 1.301 59.520 58.200 0.032 0.000 1.114 11 S CB -1.170 62.042 63.200 0.020 0.000 0.907 11 S HN -0.202 7.957 8.310 0.024 0.165 0.470 12 L N -0.564 120.697 121.223 0.065 0.000 2.334 12 L HA 0.311 4.703 4.340 0.086 0.000 0.273 12 L C -0.398 176.628 176.870 0.261 0.000 1.013 12 L CA -0.948 53.958 54.840 0.110 0.000 0.816 12 L CB 2.481 44.550 42.059 0.017 0.000 1.278 12 L HN -0.464 7.784 8.230 0.061 0.019 0.431 13 E N -0.690 119.650 120.200 0.233 0.000 2.568 13 E HA 0.162 4.619 4.350 0.177 0.000 0.242 13 E C -0.607 176.100 176.600 0.180 0.000 0.945 13 E CA -1.688 54.822 56.400 0.184 0.000 0.918 13 E CB 1.466 31.211 29.700 0.074 0.000 1.386 13 E HN 0.149 8.614 8.360 0.175 0.000 0.426 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 8.368 8.370 -0.003 0.000 0.683