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 1qj0_1_A 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.945 174.900 0.075 0.000 0.946 1 G CA 0.000 45.156 45.100 0.094 0.000 0.502 2 I N 0.898 121.429 120.570 -0.066 0.000 2.546 2 I HA -0.044 4.121 4.170 -0.009 0.000 0.255 2 I C 2.382 178.379 176.117 -0.199 0.000 1.163 2 I CA 1.109 62.189 61.300 -0.367 0.000 1.457 2 I CB -0.093 37.203 38.000 -1.174 0.000 1.092 2 I HN 0.198 nan 8.210 nan 0.000 0.434 3 V N 1.390 121.229 119.914 -0.126 0.000 2.270 3 V HA -0.247 3.868 4.120 -0.009 0.000 0.245 3 V C 2.264 178.333 176.094 -0.041 0.000 1.043 3 V CA 2.023 64.275 62.300 -0.080 0.000 1.014 3 V CB -0.851 30.938 31.823 -0.057 0.000 0.645 3 V HN 0.446 nan 8.190 nan 0.000 0.447 4 E N 0.007 120.197 120.200 -0.018 0.000 2.204 4 E HA -0.271 4.074 4.350 -0.009 0.000 0.194 4 E C 2.175 178.782 176.600 0.011 0.000 0.989 4 E CA 1.180 57.581 56.400 0.001 0.000 0.824 4 E CB -0.095 29.612 29.700 0.012 0.000 0.756 4 E HN 0.538 nan 8.360 nan 0.000 0.477 5 Q N 0.225 120.038 119.800 0.023 0.000 2.123 5 Q HA -0.018 4.317 4.340 -0.009 0.000 0.196 5 Q C 1.559 177.572 176.000 0.022 0.000 0.958 5 Q CA 1.166 56.992 55.803 0.039 0.000 0.841 5 Q CB 0.115 28.910 28.738 0.095 0.000 0.915 5 Q HN 0.233 nan 8.270 nan 0.000 0.455 6 c N -0.597 117.996 118.600 -0.010 0.000 2.754 6 c HA 0.306 4.871 4.570 -0.009 0.000 0.276 6 c C 1.775 175.850 174.090 -0.025 0.000 1.264 6 c CA -0.518 55.800 56.329 -0.019 0.000 1.700 6 c CB -1.142 41.338 42.510 -0.050 0.000 1.885 6 c HN 0.607 nan 8.230 nan 0.000 0.607 7 C N 0.787 120.073 119.300 -0.023 0.000 2.700 7 C HA 0.026 4.480 4.460 -0.009 0.000 0.297 7 C C 2.665 177.650 174.990 -0.009 0.000 1.293 7 C CA 1.136 60.142 59.018 -0.020 0.000 1.756 7 C CB -1.043 26.683 27.740 -0.024 0.000 2.210 7 C HN 0.789 nan 8.230 nan 0.000 0.553 8 T N 0.907 115.460 114.554 -0.003 0.000 2.697 8 T HA 0.027 4.372 4.350 -0.009 0.000 0.244 8 T C 0.980 175.683 174.700 0.005 0.000 1.090 8 T CA 1.138 63.239 62.100 0.002 0.000 1.255 8 T CB -0.905 67.966 68.868 0.006 0.000 0.931 8 T HN 0.496 nan 8.240 nan 0.000 0.406 9 S N 1.099 116.806 115.700 0.010 0.000 2.624 9 S HA 0.523 4.988 4.470 -0.009 0.000 0.263 9 S C 0.069 174.677 174.600 0.014 0.000 1.287 9 S CA -0.988 57.220 58.200 0.013 0.000 0.990 9 S CB -0.061 63.150 63.200 0.019 0.000 0.950 9 S HN 0.428 nan 8.310 nan 0.000 0.561 10 I N 0.583 121.162 120.570 0.016 0.000 2.472 10 I HA 0.225 4.390 4.170 -0.009 0.000 0.290 10 I C -0.124 176.010 176.117 0.029 0.000 1.016 10 I CA -0.567 60.743 61.300 0.017 0.000 1.348 10 I CB 0.566 38.576 38.000 0.016 0.000 1.417 10 I HN 0.608 nan 8.210 nan 0.000 0.521 11 c N 4.011 122.631 118.600 0.033 0.000 2.364 11 c HA 0.493 5.058 4.570 -0.009 0.000 0.356 11 c C 0.872 174.992 174.090 0.049 0.000 1.201 11 c CA -0.643 55.717 56.329 0.053 0.000 2.227 11 c CB 0.862 43.411 42.510 0.065 0.000 2.387 11 c HN 0.891 nan 8.230 nan 0.000 0.546 12 S N 1.682 117.424 115.700 0.071 0.000 2.686 12 S HA 0.411 4.875 4.470 -0.009 0.000 0.270 12 S C 0.903 175.512 174.600 0.015 0.000 1.194 12 S CA -0.613 57.628 58.200 0.069 0.000 0.990 12 S CB 0.247 63.542 63.200 0.160 0.000 1.029 12 S HN 0.629 nan 8.310 nan 0.000 0.560 13 L N -0.459 120.699 121.223 -0.108 0.000 2.131 13 L HA -0.117 4.218 4.340 -0.009 0.000 0.210 13 L C 2.180 178.884 176.870 -0.277 0.000 1.092 13 L CA 1.493 56.178 54.840 -0.259 0.000 0.759 13 L CB -0.694 41.085 42.059 -0.467 0.000 0.903 13 L HN 0.717 nan 8.230 nan 0.000 0.435 14 Y N -0.084 120.232 120.300 0.027 0.000 2.286 14 Y HA -0.167 4.380 4.550 -0.004 0.000 0.293 14 Y C 2.742 178.657 175.900 0.026 0.000 1.124 14 Y CA 0.796 58.908 58.100 0.020 0.000 1.178 14 Y CB -0.426 38.041 38.460 0.012 0.000 1.010 14 Y HN 0.181 nan 8.280 nan 0.000 0.536 15 Q N -0.099 119.805 119.800 0.173 0.000 2.119 15 Q HA -0.122 4.213 4.340 -0.009 0.000 0.201 15 Q C 2.161 178.257 176.000 0.161 0.000 0.972 15 Q CA 1.248 57.132 55.803 0.135 0.000 0.847 15 Q CB -0.280 28.539 28.738 0.136 0.000 0.903 15 Q HN 0.484 nan 8.270 nan 0.000 0.433 16 L N 0.691 122.005 121.223 0.152 0.000 2.131 16 L HA -0.169 4.166 4.340 -0.009 0.000 0.210 16 L C 2.241 179.221 176.870 0.183 0.000 1.092 16 L CA 0.974 55.927 54.840 0.188 0.000 0.759 16 L CB -0.162 41.936 42.059 0.066 0.000 0.903 16 L HN 0.283 nan 8.230 nan 0.000 0.435 17 E N -0.204 120.042 120.200 0.075 0.000 2.427 17 E HA -0.133 4.212 4.350 -0.009 0.000 0.196 17 E C 1.435 178.040 176.600 0.009 0.000 1.028 17 E CA 0.127 56.548 56.400 0.035 0.000 0.864 17 E CB 0.200 29.907 29.700 0.012 0.000 0.813 17 E HN 0.472 nan 8.360 nan 0.000 0.514 18 N N -0.194 118.476 118.700 -0.049 0.000 2.309 18 N HA -0.132 4.603 4.740 -0.009 0.000 0.182 18 N C 0.878 176.188 175.510 -0.334 0.000 1.018 18 N CA 0.940 53.849 53.050 -0.234 0.000 0.876 18 N CB -0.114 38.142 38.487 -0.386 0.000 0.972 18 N HN 0.319 nan 8.380 nan 0.000 0.434 19 Y N 0.177 120.480 120.300 0.004 0.000 2.523 19 Y HA 0.173 4.720 4.550 -0.004 0.000 0.279 19 Y C 1.296 177.196 175.900 -0.001 0.000 1.139 19 Y CA -0.626 57.474 58.100 0.001 0.000 1.296 19 Y CB -0.278 38.182 38.460 -0.001 0.000 1.045 19 Y HN -0.096 nan 8.280 nan 0.000 0.538 20 C N 1.406 120.767 119.300 0.102 0.000 2.758 20 C HA 0.017 4.471 4.460 -0.009 0.000 0.371 20 C C 1.062 176.073 174.990 0.036 0.000 1.342 20 C CA -0.882 58.172 59.018 0.060 0.000 2.257 20 C CB -0.211 27.550 27.740 0.035 0.000 2.621 20 C HN 0.381 nan 8.230 nan 0.000 0.730 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667