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 3lkq_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPFDKTTIM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.050 0.000 1.165 1 L CA 0.000 54.859 54.840 0.031 0.000 0.813 1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 2 P HA 0.309 nan 4.420 nan 0.000 0.274 2 P C -0.741 176.637 177.300 0.129 0.000 1.246 2 P CA -0.323 62.827 63.100 0.084 0.000 0.795 2 P CB 0.383 32.118 31.700 0.058 0.000 1.006 3 F N 2.289 122.239 119.950 -0.000 0.000 2.572 3 F HA 0.016 4.543 4.527 -0.000 0.000 0.370 3 F C 1.322 177.122 175.800 -0.000 0.000 1.103 3 F CA -0.262 57.738 58.000 -0.000 0.000 1.286 3 F CB 0.476 39.476 39.000 -0.000 0.000 1.105 3 F HN 0.398 nan 8.300 nan 0.000 0.583 4 D N 3.131 123.144 120.400 -0.645 0.000 2.367 4 D HA -0.019 4.621 4.640 0.000 0.000 0.207 4 D C -0.184 175.765 176.300 -0.585 0.000 1.034 4 D CA 0.310 54.035 54.000 -0.459 0.000 0.861 4 D CB -0.028 40.609 40.800 -0.272 0.000 0.943 4 D HN 0.211 nan 8.370 nan 0.000 0.515 5 K N 0.640 120.366 120.400 -1.122 0.000 2.156 5 K HA 0.384 4.705 4.320 0.000 0.000 0.271 5 K C -0.316 176.094 176.600 -0.317 0.000 0.995 5 K CA -0.380 55.537 56.287 -0.615 0.000 0.890 5 K CB 1.920 34.134 32.500 -0.476 0.000 1.073 5 K HN -0.112 nan 8.250 nan 0.000 0.454 6 T N 1.371 115.849 114.554 -0.127 0.000 2.867 6 T HA 0.466 4.816 4.350 0.000 0.000 0.282 6 T C -0.903 173.808 174.700 0.018 0.000 1.000 6 T CA -0.218 61.869 62.100 -0.022 0.000 1.042 6 T CB 0.673 69.522 68.868 -0.032 0.000 0.973 6 T HN 0.477 nan 8.240 nan 0.000 0.465 7 T N 4.341 118.928 114.554 0.055 0.000 3.011 7 T HA 0.413 4.763 4.350 0.000 0.000 0.303 7 T C 0.028 174.750 174.700 0.037 0.000 0.997 7 T CA -0.575 61.551 62.100 0.044 0.000 1.007 7 T CB 0.750 69.654 68.868 0.061 0.000 1.017 7 T HN 0.550 nan 8.240 nan 0.000 0.443 8 I N 3.697 124.281 120.570 0.024 0.000 2.826 8 I HA -0.025 4.145 4.170 0.000 0.000 0.295 8 I C 0.993 177.122 176.117 0.020 0.000 1.213 8 I CA 0.475 61.787 61.300 0.019 0.000 1.436 8 I CB 0.302 38.309 38.000 0.012 0.000 1.348 8 I HN 0.512 nan 8.210 nan 0.000 0.570 9 M N 0.000 119.611 119.600 0.019 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.310 55.300 0.017 0.000 0.988 9 M CB 0.000 32.610 32.600 0.016 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411