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 2j15_1_A DATA FIRST_RESID 1 DATA SEQUENCE NGVccGYKLc HXcAG 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 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 1 N C 0.000 175.495 175.510 -0.026 0.000 1.280 1 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 1 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 2 G N 0.283 109.062 108.800 -0.034 0.000 2.348 2 G HA2 -0.022 3.915 3.960 -0.039 0.000 0.296 2 G HA3 -0.022 3.922 3.960 -0.028 0.000 0.296 2 G C -3.167 171.699 174.900 -0.056 0.000 1.258 2 G CA 0.002 45.079 45.100 -0.038 0.000 0.868 2 G HN -0.351 7.916 8.290 -0.039 0.000 0.488 3 V N -0.100 119.778 119.914 -0.061 0.000 2.483 3 V HA 0.193 4.360 4.120 -0.100 -0.108 0.295 3 V C -0.680 175.341 176.094 -0.122 0.000 1.035 3 V CA -1.882 60.367 62.300 -0.084 0.000 0.896 3 V CB 1.305 33.099 31.823 -0.047 0.000 0.986 3 V HN 0.043 8.204 8.190 -0.049 0.000 0.447 4 c N 7.375 125.849 118.600 -0.211 0.000 2.498 4 c HA 0.325 4.803 4.570 -0.154 0.000 0.316 4 c C -0.812 173.127 174.090 -0.252 0.000 1.209 4 c CA -0.665 55.523 56.329 -0.234 0.000 1.518 4 c CB 2.623 44.961 42.510 -0.287 0.000 2.147 4 c HN 0.924 8.863 8.230 -0.278 0.124 0.483 5 c N 4.290 122.799 118.600 -0.151 0.000 2.295 5 c HA 0.390 5.065 4.570 -0.076 -0.151 0.331 5 c C 0.579 174.593 174.090 -0.128 0.000 1.280 5 c CA -0.083 56.186 56.329 -0.101 0.000 1.746 5 c CB -0.547 41.935 42.510 -0.047 0.000 2.328 5 c HN 0.727 8.883 8.230 -0.124 0.000 0.521 6 G N 3.899 112.594 108.800 -0.175 0.000 2.667 6 G HA2 0.258 3.971 3.960 -0.411 0.000 0.209 6 G HA3 0.258 4.128 3.960 -0.150 0.000 0.209 6 G C -0.380 174.436 174.900 -0.139 0.000 1.963 6 G CA 0.021 44.977 45.100 -0.240 0.000 0.728 6 G HN -0.003 8.195 8.290 -0.152 0.000 0.807 7 Y N 1.375 121.718 120.300 0.071 0.000 3.096 7 Y HA -0.080 4.488 4.550 0.030 0.000 0.377 7 Y C -0.293 175.626 175.900 0.032 0.000 1.107 7 Y CA -3.545 54.578 58.100 0.038 0.000 2.045 7 Y CB -2.724 35.749 38.460 0.022 0.000 2.203 7 Y HN -0.173 7.437 8.280 -1.117 0.000 0.408 8 K N -4.603 115.900 120.400 0.172 0.000 3.069 8 K HA -0.444 3.924 4.320 0.080 0.000 0.267 8 K C -1.915 174.778 176.600 0.155 0.000 1.082 8 K CA 0.928 57.291 56.287 0.127 0.000 0.782 8 K CB -1.622 30.939 32.500 0.101 0.000 1.230 8 K HN 0.589 8.813 8.250 0.099 0.085 0.488 9 L N -1.278 120.060 121.223 0.192 0.000 2.562 9 L HA 0.265 4.694 4.340 0.149 0.000 0.266 9 L C -1.818 175.166 176.870 0.189 0.000 0.949 9 L CA -0.093 54.874 54.840 0.212 0.000 0.879 9 L CB 2.113 44.379 42.059 0.346 0.000 1.278 9 L HN -0.708 7.578 8.230 0.146 0.032 0.404 10 c N 7.865 126.547 118.600 0.137 0.000 2.435 10 c HA 0.723 5.524 4.570 0.037 -0.209 0.375 10 c C -0.290 173.904 174.090 0.173 0.000 1.281 10 c CA -1.232 55.152 56.329 0.092 0.000 1.963 10 c CB -1.236 41.289 42.510 0.026 0.000 2.490 10 c HN 0.585 8.881 8.230 0.110 0.000 0.557 14 A N 1.057 123.857 122.820 -0.033 0.000 3.076 14 A HA 0.153 4.475 4.320 0.004 0.000 0.192 14 A C -0.900 176.679 177.584 -0.008 0.000 1.076 14 A CA 0.758 52.789 52.037 -0.010 0.000 1.235 14 A CB 0.012 19.006 19.000 -0.010 0.000 1.249 14 A HN 0.103 8.384 8.150 -0.043 -0.157 0.622 15 G N 0.000 108.795 108.800 -0.008 0.000 0.000 15 G HA2 0.000 nan 3.960 nan 0.000 0.000 15 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 15 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 15 G HN 0.000 8.284 8.290 -0.010 0.000 0.000