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 1kyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE EELRRRIEEL ERRIR 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 E N 1.187 121.387 120.200 -0.000 0.000 2.033 2 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 2 E C 1.864 178.464 176.600 -0.000 0.000 1.011 2 E CA 2.058 58.458 56.400 -0.000 0.000 0.815 2 E CB -0.188 29.512 29.700 -0.000 0.000 0.755 2 E HN 0.412 8.772 8.360 -0.000 0.000 0.451 3 L N 0.116 121.339 121.223 -0.000 0.000 2.156 3 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 3 L C 2.967 179.837 176.870 -0.000 0.000 1.095 3 L CA 0.934 55.774 54.840 -0.000 0.000 0.770 3 L CB -0.513 41.546 42.059 -0.000 0.000 0.914 3 L HN 0.191 8.421 8.230 -0.000 0.000 0.439 4 R N 0.245 120.745 120.500 -0.000 0.000 2.083 4 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 4 R C 2.676 178.976 176.300 -0.000 0.000 1.137 4 R CA 1.859 57.959 56.100 -0.000 0.000 0.951 4 R CB -0.158 30.142 30.300 -0.000 0.000 0.851 4 R HN 0.056 8.326 8.270 -0.000 0.000 0.434 5 R N 0.515 121.015 120.500 -0.000 0.000 2.092 5 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 5 R C 2.292 178.592 176.300 -0.000 0.000 1.119 5 R CA 1.868 57.968 56.100 -0.000 0.000 0.970 5 R CB -0.626 29.674 30.300 -0.000 0.000 0.864 5 R HN 0.484 8.754 8.270 -0.000 0.000 0.440 6 R N -0.327 120.173 120.500 -0.000 0.000 2.075 6 R HA 0.107 4.447 4.340 -0.000 0.000 0.232 6 R C 2.522 178.822 176.300 -0.000 0.000 1.126 6 R CA 1.996 58.096 56.100 -0.000 0.000 0.963 6 R CB -0.465 29.835 30.300 -0.000 0.000 0.858 6 R HN 0.355 8.625 8.270 -0.000 0.000 0.435 7 I N 0.928 121.498 120.570 -0.000 0.000 2.179 7 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 7 I C 1.995 178.112 176.117 -0.000 0.000 1.088 7 I CA 1.514 62.814 61.300 -0.000 0.000 1.357 7 I CB -0.261 37.739 38.000 -0.000 0.000 1.051 7 I HN 0.221 8.431 8.210 -0.000 0.000 0.409 8 E N 0.414 120.614 120.200 -0.000 0.000 2.118 8 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 8 E C 2.098 178.698 176.600 -0.000 0.000 0.992 8 E CA 1.066 57.466 56.400 -0.000 0.000 0.804 8 E CB -0.034 29.666 29.700 -0.000 0.000 0.741 8 E HN 0.429 8.789 8.360 -0.000 0.000 0.458 9 E N 0.556 120.756 120.200 -0.000 0.000 2.106 9 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 9 E C 2.271 178.871 176.600 -0.000 0.000 0.984 9 E CA 0.619 57.019 56.400 -0.000 0.000 0.806 9 E CB -0.136 29.564 29.700 -0.000 0.000 0.750 9 E HN 0.329 8.689 8.360 -0.000 0.000 0.458 10 L N 0.812 122.035 121.223 -0.000 0.000 2.046 10 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 10 L C 2.349 179.219 176.870 -0.000 0.000 1.077 10 L CA 1.204 56.044 54.840 -0.000 0.000 0.747 10 L CB -0.336 41.723 42.059 -0.000 0.000 0.896 10 L HN 0.093 8.323 8.230 -0.000 0.000 0.432 11 E N -0.131 120.069 120.200 -0.000 0.000 2.110 11 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 11 E C 2.334 178.934 176.600 -0.000 0.000 0.988 11 E CA 0.907 57.307 56.400 -0.000 0.000 0.804 11 E CB -0.019 29.681 29.700 -0.000 0.000 0.745 11 E HN 0.373 8.733 8.360 -0.000 0.000 0.458 12 R N 0.449 120.949 120.500 -0.000 0.000 2.105 12 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 12 R C 2.320 178.620 176.300 -0.000 0.000 1.135 12 R CA 1.363 57.463 56.100 -0.000 0.000 0.967 12 R CB -0.120 30.180 30.300 -0.000 0.000 0.861 12 R HN 0.058 8.328 8.270 -0.000 0.000 0.442 13 R N -0.309 120.191 120.500 -0.000 0.000 2.119 13 R HA 0.027 4.367 4.340 -0.000 0.000 0.222 13 R C 1.941 178.241 176.300 -0.000 0.000 1.088 13 R CA 1.046 57.146 56.100 -0.000 0.000 0.984 13 R CB 0.034 30.334 30.300 -0.000 0.000 0.884 13 R HN 0.217 8.487 8.270 -0.000 0.000 0.447 14 I N -0.653 119.917 120.570 -0.000 0.000 3.039 14 I HA 0.024 4.194 4.170 -0.000 0.000 0.270 14 I C 0.875 176.992 176.117 -0.000 0.000 1.150 14 I CA 0.405 61.705 61.300 -0.000 0.000 1.448 14 I CB 0.258 38.258 38.000 -0.000 0.000 1.197 14 I HN -0.061 8.149 8.210 -0.000 0.000 0.450 15 R N 0.000 120.500 120.500 -0.000 0.000 0.000 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 15 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 15 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 15 R HN 0.000 8.270 8.270 -0.000 0.000 0.000