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 2l6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEAIPCSIPP EFLFGKPFVF 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 4.335 4.340 -0.008 0.000 0.249 1 L C 0.000 176.864 176.870 -0.010 0.000 1.165 1 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 1 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 2 E N 1.271 121.465 120.200 -0.010 0.000 2.442 2 E HA 0.004 4.347 4.350 -0.012 0.000 0.262 2 E C -0.286 176.306 176.600 -0.014 0.000 1.004 2 E CA -0.419 55.974 56.400 -0.012 0.000 0.928 2 E CB 1.375 31.068 29.700 -0.011 0.000 0.937 2 E HN -0.055 8.300 8.360 -0.009 0.000 0.446 3 A N 3.516 126.326 122.820 -0.016 0.000 2.488 3 A HA 0.038 4.347 4.320 -0.018 0.000 0.249 3 A C -0.182 177.390 177.584 -0.020 0.000 1.083 3 A CA 0.047 52.073 52.037 -0.019 0.000 0.768 3 A CB 0.349 19.336 19.000 -0.021 0.000 1.017 3 A HN 0.351 8.491 8.150 -0.016 0.000 0.496 4 I N 4.345 124.902 120.570 -0.021 0.000 2.365 4 I HA 0.184 4.342 4.170 -0.020 0.000 0.291 4 I C -0.802 175.298 176.117 -0.027 0.000 1.004 4 I CA -2.355 58.931 61.300 -0.022 0.000 1.311 4 I CB 0.080 38.068 38.000 -0.021 0.000 1.401 4 I HN 0.033 8.230 8.210 -0.021 0.000 0.491 5 P HA 0.081 4.480 4.420 -0.036 0.000 0.274 5 P C -1.446 175.834 177.300 -0.034 0.000 1.260 5 P CA -0.489 62.592 63.100 -0.032 0.000 0.793 5 P CB 0.785 32.468 31.700 -0.028 0.000 1.048 6 C N 0.978 120.256 119.300 -0.036 0.000 2.376 6 C HA 0.155 4.585 4.460 -0.050 0.000 0.341 6 C C 0.525 175.498 174.990 -0.027 0.000 1.106 6 C CA -0.903 58.090 59.018 -0.040 0.000 1.631 6 C CB -1.679 26.036 27.740 -0.041 0.000 1.649 6 C HN 0.032 8.239 8.230 -0.038 0.000 0.456 7 S N 4.714 120.400 115.700 -0.023 0.000 3.122 7 S HA -0.003 4.467 4.470 0.000 0.000 0.249 7 S C -0.965 173.636 174.600 0.001 0.000 1.334 7 S CA -0.492 57.704 58.200 -0.007 0.000 1.251 7 S CB -0.663 62.534 63.200 -0.004 0.000 1.034 7 S HN 0.498 8.791 8.310 -0.029 0.000 0.478 8 I N 4.834 125.402 120.570 -0.004 0.000 2.395 8 I HA 0.175 4.351 4.170 0.010 0.000 0.289 8 I C -0.956 175.210 176.117 0.082 0.000 1.023 8 I CA -3.830 57.476 61.300 0.010 0.000 1.350 8 I CB -0.845 37.106 38.000 -0.081 0.000 1.409 8 I HN -0.610 7.498 8.210 -0.009 0.096 0.507 9 P HA 0.338 4.811 4.420 0.088 0.000 0.272 9 P C -1.844 175.550 177.300 0.157 0.000 1.240 9 P CA -1.659 61.514 63.100 0.121 0.000 0.791 9 P CB -0.120 31.646 31.700 0.110 0.000 0.978 10 P HA 0.059 4.557 4.420 0.130 0.000 0.241 10 P C -1.319 176.043 177.300 0.102 0.000 1.760 10 P CA 0.379 63.541 63.100 0.103 0.000 1.081 10 P CB -1.015 30.714 31.700 0.049 0.000 1.975 11 E N 0.204 120.494 120.200 0.151 0.000 2.583 11 E HA 0.076 4.442 4.350 0.026 0.000 0.204 11 E C 0.062 176.652 176.600 -0.017 0.000 0.860 11 E CA 0.393 56.817 56.400 0.040 0.000 1.473 11 E CB 1.238 30.909 29.700 -0.049 0.000 1.469 11 E HN 0.183 8.645 8.360 0.249 0.048 0.788 12 F N -1.057 118.931 119.950 0.063 0.000 2.270 12 F HA -0.059 4.497 4.527 0.048 0.000 0.295 12 F C 0.858 176.703 175.800 0.074 0.000 1.087 12 F CA 1.875 59.909 58.000 0.057 0.000 1.365 12 F CB 0.734 39.761 39.000 0.045 0.000 1.056 12 F HN -0.206 8.436 8.300 0.569 0.000 0.506 13 L N -2.636 118.759 121.223 0.286 0.000 2.440 13 L HA 0.126 4.579 4.340 0.188 0.000 0.262 13 L C -0.828 176.200 176.870 0.263 0.000 1.072 13 L CA -0.626 54.343 54.840 0.214 0.000 0.798 13 L CB 1.176 43.337 42.059 0.170 0.000 1.307 13 L HN -0.650 7.771 8.230 0.318 0.000 0.475 14 F N -1.827 118.127 119.950 0.007 0.000 2.817 14 F HA 0.202 4.733 4.527 0.005 0.000 0.319 14 F C -0.267 175.521 175.800 -0.021 0.000 1.136 14 F CA -0.347 57.648 58.000 -0.007 0.000 1.177 14 F CB 1.796 40.785 39.000 -0.018 0.000 1.088 14 F HN -0.136 8.291 8.300 0.212 0.000 0.520 15 G N 0.533 109.321 108.800 -0.019 0.000 2.225 15 G HA2 -0.318 3.629 3.960 -0.021 0.000 0.267 15 G HA3 -0.318 3.588 3.960 -0.090 0.000 0.267 15 G C -0.523 174.325 174.900 -0.087 0.000 1.024 15 G CA 0.124 45.188 45.100 -0.061 0.000 0.784 15 G HN -0.153 8.161 8.290 0.040 0.000 0.507 16 K N 0.423 120.752 120.400 -0.117 0.000 2.518 16 K HA -0.047 4.249 4.320 -0.039 0.000 0.276 16 K C -1.282 175.135 176.600 -0.304 0.000 0.974 16 K CA -1.371 54.822 56.287 -0.157 0.000 0.986 16 K CB -0.331 32.065 32.500 -0.173 0.000 0.901 16 K HN -0.224 7.952 8.250 -0.086 0.023 0.497 17 P HA -0.031 4.418 4.420 0.050 0.000 0.269 17 P C -1.170 175.927 177.300 -0.339 0.000 1.252 17 P CA -0.045 63.006 63.100 -0.081 0.000 0.780 17 P CB -0.153 31.635 31.700 0.147 0.000 0.829 18 F N 3.083 122.803 119.950 -0.384 0.000 2.456 18 F HA -0.118 4.243 4.527 -0.277 0.000 0.306 18 F C 0.485 175.821 175.800 -0.774 0.000 1.278 18 F CA -0.699 57.015 58.000 -0.477 0.000 1.264 18 F CB 0.350 39.125 39.000 -0.375 0.000 1.253 18 F HN -0.251 7.890 8.300 -0.264 0.000 0.554 19 V N 0.803 120.583 119.914 -0.225 0.000 2.485 19 V HA -0.206 3.811 4.120 -0.172 0.000 0.287 19 V C -0.544 175.363 176.094 -0.312 0.000 1.022 19 V CA 1.288 63.456 62.300 -0.219 0.000 1.067 19 V CB -0.940 30.844 31.823 -0.065 0.000 0.967 19 V HN -0.013 8.182 8.190 0.009 0.000 0.479 20 F N 0.000 119.993 119.950 0.071 0.000 0.000 20 F HA 0.000 4.557 4.527 0.050 0.000 0.000 20 F CA 0.000 58.031 58.000 0.051 0.000 0.000 20 F CB 0.000 39.029 39.000 0.048 0.000 0.000 20 F HN 0.000 8.310 8.300 0.017 0.000 0.000