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 3ehu_1_C DATA FIRST_RESID 26 DATA SEQUENCE QLAQQAHSNR KLMEII 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.007 176.000 0.012 0.000 1.003 26 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 26 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 27 L N 1.212 122.441 121.223 0.011 0.000 2.095 27 L HA 0.539 4.879 4.340 0.000 0.000 0.204 27 L C 2.651 179.533 176.870 0.021 0.000 1.080 27 L CA 2.656 57.505 54.840 0.014 0.000 0.759 27 L CB -0.276 41.789 42.059 0.010 0.000 0.914 27 L HN 0.598 nan 8.230 nan 0.000 0.439 28 A N -0.935 121.896 122.820 0.018 0.000 1.969 28 A HA -0.125 4.195 4.320 0.000 0.000 0.218 28 A C 2.305 179.915 177.584 0.042 0.000 1.169 28 A CA 1.785 53.837 52.037 0.024 0.000 0.635 28 A CB -0.898 18.106 19.000 0.007 0.000 0.810 28 A HN 0.548 nan 8.150 nan 0.000 0.445 29 Q N -0.685 119.134 119.800 0.032 0.000 2.123 29 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 29 Q C 2.028 178.069 176.000 0.070 0.000 0.966 29 Q CA 1.709 57.543 55.803 0.052 0.000 0.845 29 Q CB -0.786 27.967 28.738 0.026 0.000 0.907 29 Q HN 0.866 nan 8.270 nan 0.000 0.439 30 Q N -0.864 118.963 119.800 0.044 0.000 2.226 30 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 30 Q C 2.181 178.204 176.000 0.039 0.000 0.975 30 Q CA 1.310 57.134 55.803 0.035 0.000 0.866 30 Q CB -0.239 28.513 28.738 0.022 0.000 0.915 30 Q HN 0.718 nan 8.270 nan 0.000 0.440 31 A N -0.183 122.668 122.820 0.052 0.000 1.874 31 A HA -0.186 4.134 4.320 0.000 0.000 0.214 31 A C 1.946 179.572 177.584 0.070 0.000 1.189 31 A CA 1.286 53.353 52.037 0.051 0.000 0.615 31 A CB -0.956 18.076 19.000 0.052 0.000 0.830 31 A HN 0.564 nan 8.150 nan 0.000 0.443 32 H N 0.191 119.261 119.070 -0.000 0.000 2.422 32 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 32 H C 2.008 177.336 175.328 -0.000 0.000 1.098 32 H CA 1.676 57.724 56.048 -0.000 0.000 1.315 32 H CB 0.268 30.030 29.762 -0.000 0.000 1.382 32 H HN 0.482 nan 8.280 nan 0.000 0.523 33 S N 0.374 116.104 115.700 0.050 0.000 2.414 33 S HA -0.083 4.387 4.470 0.000 0.000 0.227 33 S C 1.848 176.431 174.600 -0.027 0.000 1.022 33 S CA 0.607 58.808 58.200 0.003 0.000 0.958 33 S CB -0.015 63.203 63.200 0.030 0.000 0.797 33 S HN 0.477 nan 8.310 nan 0.000 0.493 34 N N 1.631 120.321 118.700 -0.016 0.000 2.142 34 N HA -0.003 4.737 4.740 0.000 0.000 0.186 34 N C 1.680 177.163 175.510 -0.044 0.000 1.023 34 N CA 0.795 53.832 53.050 -0.022 0.000 0.852 34 N CB -0.296 38.187 38.487 -0.008 0.000 0.998 34 N HN 0.333 nan 8.380 nan 0.000 0.424 35 R N 1.236 121.693 120.500 -0.071 0.000 2.097 35 R HA -0.109 4.231 4.340 0.000 0.000 0.236 35 R C 1.980 178.219 176.300 -0.102 0.000 1.135 35 R CA 1.521 57.564 56.100 -0.095 0.000 0.934 35 R CB -0.122 30.088 30.300 -0.150 0.000 0.846 35 R HN 0.098 nan 8.270 nan 0.000 0.431 36 K N 0.268 120.585 120.400 -0.139 0.000 2.113 36 K HA -0.209 4.111 4.320 0.000 0.000 0.208 36 K C 2.049 178.614 176.600 -0.059 0.000 1.047 36 K CA 1.375 57.600 56.287 -0.103 0.000 0.928 36 K CB -0.116 32.323 32.500 -0.103 0.000 0.716 36 K HN 0.122 nan 8.250 nan 0.000 0.446 37 L N 0.703 121.898 121.223 -0.048 0.000 2.007 37 L HA -0.086 4.254 4.340 0.000 0.000 0.205 37 L C 2.405 179.259 176.870 -0.027 0.000 1.073 37 L CA 1.482 56.304 54.840 -0.030 0.000 0.744 37 L CB -0.342 41.703 42.059 -0.022 0.000 0.898 37 L HN 0.172 nan 8.230 nan 0.000 0.435 38 M N -1.147 118.436 119.600 -0.028 0.000 2.202 38 M HA -0.262 4.218 4.480 0.000 0.000 0.262 38 M C 2.047 178.332 176.300 -0.024 0.000 1.063 38 M CA 1.624 56.910 55.300 -0.023 0.000 1.097 38 M CB -0.386 32.200 32.600 -0.022 0.000 1.382 38 M HN 0.281 nan 8.290 nan 0.000 0.413 39 E N 0.329 120.510 120.200 -0.032 0.000 2.106 39 E HA -0.146 4.204 4.350 0.000 0.000 0.192 39 E C 1.874 178.460 176.600 -0.023 0.000 0.984 39 E CA 1.070 57.452 56.400 -0.030 0.000 0.806 39 E CB -0.060 29.616 29.700 -0.041 0.000 0.750 39 E HN 0.546 nan 8.360 nan 0.000 0.458 40 I N 1.006 121.562 120.570 -0.023 0.000 2.277 40 I HA -0.133 4.037 4.170 0.000 0.000 0.243 40 I C 1.353 177.462 176.117 -0.014 0.000 1.094 40 I CA 0.276 61.566 61.300 -0.017 0.000 1.393 40 I CB -0.010 37.980 38.000 -0.017 0.000 1.078 40 I HN 0.007 nan 8.210 nan 0.000 0.417 41 I N 0.000 120.562 120.570 -0.014 0.000 2.984 41 I HA 0.000 4.170 4.170 0.000 0.000 0.288 41 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 41 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 41 I HN 0.000 nan 8.210 nan 0.000 0.494