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 1znj_1_I DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 I N 0.386 120.862 120.570 -0.157 0.000 2.145 2 I HA -0.234 3.935 4.170 -0.002 0.000 0.244 2 I C 2.506 178.510 176.117 -0.190 0.000 1.075 2 I CA 1.987 63.041 61.300 -0.410 0.000 1.332 2 I CB 0.015 37.528 38.000 -0.812 0.000 1.033 2 I HN 0.310 nan 8.210 nan 0.000 0.410 3 V N 0.871 120.706 119.914 -0.131 0.000 2.343 3 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 3 V C 2.337 178.405 176.094 -0.042 0.000 1.051 3 V CA 2.225 64.478 62.300 -0.078 0.000 1.036 3 V CB -0.784 31.003 31.823 -0.061 0.000 0.654 3 V HN 0.464 nan 8.190 nan 0.000 0.451 4 E N -0.259 119.927 120.200 -0.024 0.000 2.051 4 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 4 E C 2.331 178.936 176.600 0.009 0.000 0.991 4 E CA 1.041 57.440 56.400 -0.001 0.000 0.799 4 E CB -0.355 29.352 29.700 0.011 0.000 0.748 4 E HN 0.488 nan 8.360 nan 0.000 0.449 5 Q N -0.664 119.149 119.800 0.021 0.000 2.119 5 Q HA -0.040 4.299 4.340 -0.002 0.000 0.201 5 Q C 1.600 177.618 176.000 0.029 0.000 0.972 5 Q CA 1.085 56.916 55.803 0.046 0.000 0.847 5 Q CB -0.148 28.657 28.738 0.111 0.000 0.903 5 Q HN 0.354 nan 8.270 nan 0.000 0.433 6 c N -1.429 117.170 118.600 -0.002 0.000 3.243 6 c HA 0.277 4.846 4.570 -0.002 0.000 0.286 6 c C 1.783 175.864 174.090 -0.014 0.000 1.373 6 c CA -0.847 55.479 56.329 -0.005 0.000 1.749 6 c CB -0.633 41.864 42.510 -0.022 0.000 2.313 6 c HN 0.435 nan 8.230 nan 0.000 0.644 7 C N 0.857 120.147 119.300 -0.016 0.000 2.791 7 C HA 0.111 4.570 4.460 -0.002 0.000 0.270 7 C C 2.209 177.195 174.990 -0.007 0.000 1.257 7 C CA 0.663 59.671 59.018 -0.016 0.000 1.699 7 C CB -1.354 26.372 27.740 -0.023 0.000 1.904 7 C HN 0.734 nan 8.230 nan 0.000 0.603 8 T N -1.611 112.942 114.554 -0.002 0.000 3.098 8 T HA 0.089 4.438 4.350 -0.002 0.000 0.246 8 T C 0.702 175.405 174.700 0.005 0.000 0.983 8 T CA 0.445 62.546 62.100 0.002 0.000 1.094 8 T CB 0.175 69.044 68.868 0.003 0.000 1.035 8 T HN 0.230 nan 8.240 nan 0.000 0.456 9 S N 0.963 116.669 115.700 0.010 0.000 2.475 9 S HA 0.589 5.057 4.470 -0.002 0.000 0.298 9 S C -0.165 174.444 174.600 0.016 0.000 1.119 9 S CA -0.638 57.571 58.200 0.014 0.000 1.085 9 S CB 0.660 63.871 63.200 0.019 0.000 1.028 9 S HN 0.260 nan 8.310 nan 0.000 0.489 10 I N 2.492 123.072 120.570 0.016 0.000 2.618 10 I HA 0.058 4.226 4.170 -0.002 0.000 0.284 10 I C 0.135 176.269 176.117 0.029 0.000 1.146 10 I CA -0.126 61.184 61.300 0.017 0.000 1.425 10 I CB 0.123 38.132 38.000 0.014 0.000 1.383 10 I HN 0.463 nan 8.210 nan 0.000 0.562 11 c N 5.683 124.301 118.600 0.031 0.000 2.452 11 c HA 0.328 4.896 4.570 -0.002 0.000 0.379 11 c C 1.067 175.184 174.090 0.045 0.000 1.275 11 c CA -0.585 55.775 56.329 0.051 0.000 2.056 11 c CB 0.300 42.849 42.510 0.065 0.000 2.506 11 c HN 0.923 nan 8.230 nan 0.000 0.560 12 S N 3.237 118.977 115.700 0.067 0.000 2.641 12 S HA 0.333 4.801 4.470 -0.002 0.000 0.261 12 S C 1.076 175.663 174.600 -0.022 0.000 1.257 12 S CA -0.578 57.651 58.200 0.048 0.000 0.983 12 S CB 0.265 63.562 63.200 0.161 0.000 0.990 12 S HN 0.632 nan 8.310 nan 0.000 0.572 13 L N -0.479 120.636 121.223 -0.181 0.000 2.079 13 L HA -0.135 4.203 4.340 -0.002 0.000 0.210 13 L C 2.381 179.050 176.870 -0.335 0.000 1.081 13 L CA 1.577 56.224 54.840 -0.321 0.000 0.752 13 L CB -0.758 40.990 42.059 -0.518 0.000 0.896 13 L HN 0.722 nan 8.230 nan 0.000 0.433 14 Y N -0.327 119.985 120.300 0.021 0.000 2.293 14 Y HA -0.195 4.355 4.550 -0.001 0.000 0.291 14 Y C 2.701 178.611 175.900 0.015 0.000 1.137 14 Y CA 0.790 58.898 58.100 0.013 0.000 1.202 14 Y CB -0.547 37.917 38.460 0.005 0.000 0.990 14 Y HN 0.195 nan 8.280 nan 0.000 0.537 15 Q N -0.052 119.848 119.800 0.167 0.000 2.123 15 Q HA -0.081 4.258 4.340 -0.002 0.000 0.199 15 Q C 2.191 178.278 176.000 0.145 0.000 0.966 15 Q CA 1.079 56.960 55.803 0.131 0.000 0.845 15 Q CB -0.208 28.612 28.738 0.137 0.000 0.907 15 Q HN 0.494 nan 8.270 nan 0.000 0.439 16 L N 0.924 122.226 121.223 0.132 0.000 2.079 16 L HA -0.215 4.123 4.340 -0.002 0.000 0.210 16 L C 1.986 178.959 176.870 0.171 0.000 1.081 16 L CA 1.227 56.179 54.840 0.187 0.000 0.752 16 L CB -0.549 41.555 42.059 0.075 0.000 0.896 16 L HN 0.278 nan 8.230 nan 0.000 0.433 17 E N 0.065 120.302 120.200 0.062 0.000 2.331 17 E HA -0.190 4.159 4.350 -0.002 0.000 0.199 17 E C 1.542 178.127 176.600 -0.025 0.000 1.008 17 E CA 0.574 56.991 56.400 0.029 0.000 0.843 17 E CB -0.301 29.410 29.700 0.020 0.000 0.761 17 E HN 0.525 nan 8.360 nan 0.000 0.507 18 N N 0.314 118.939 118.700 -0.126 0.000 2.443 18 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 18 N C 0.714 175.906 175.510 -0.529 0.000 1.037 18 N CA 0.974 53.803 53.050 -0.367 0.000 0.896 18 N CB -0.008 38.160 38.487 -0.532 0.000 0.959 18 N HN 0.369 nan 8.380 nan 0.000 0.442 19 Y N -0.296 120.009 120.300 0.009 0.000 2.468 19 Y HA 0.240 4.789 4.550 -0.001 0.000 0.268 19 Y C 0.964 176.865 175.900 0.002 0.000 1.177 19 Y CA -0.813 57.290 58.100 0.004 0.000 1.265 19 Y CB -0.194 38.267 38.460 0.002 0.000 1.103 19 Y HN -0.103 nan 8.280 nan 0.000 0.522 20 C N 1.435 120.782 119.300 0.078 0.000 2.595 20 C HA 0.186 4.644 4.460 -0.002 0.000 0.384 20 C C 0.922 175.931 174.990 0.032 0.000 1.289 20 C CA -0.982 58.068 59.018 0.052 0.000 2.372 20 C CB 0.019 27.777 27.740 0.029 0.000 2.593 20 C HN 0.386 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667