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 2oly_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.934 174.900 0.057 0.000 0.946 1 G CA 0.000 45.149 45.100 0.082 0.000 0.502 2 I N 0.254 120.775 120.570 -0.082 0.000 2.226 2 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 2 I C 2.555 178.580 176.117 -0.154 0.000 1.100 2 I CA 1.475 62.584 61.300 -0.318 0.000 1.374 2 I CB -0.092 37.398 38.000 -0.850 0.000 1.057 2 I HN 0.223 nan 8.210 nan 0.000 0.413 3 V N 0.982 120.831 119.914 -0.109 0.000 2.295 3 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 3 V C 2.367 178.443 176.094 -0.030 0.000 1.049 3 V CA 2.086 64.346 62.300 -0.066 0.000 1.024 3 V CB -0.736 31.055 31.823 -0.052 0.000 0.648 3 V HN 0.413 nan 8.190 nan 0.000 0.447 4 E N -0.061 120.132 120.200 -0.012 0.000 2.070 4 E HA -0.289 4.060 4.350 -0.002 0.000 0.197 4 E C 2.259 178.869 176.600 0.017 0.000 1.004 4 E CA 1.879 58.284 56.400 0.007 0.000 0.805 4 E CB -0.324 29.388 29.700 0.020 0.000 0.744 4 E HN 0.663 nan 8.360 nan 0.000 0.451 5 Q N -1.058 118.761 119.800 0.032 0.000 2.172 5 Q HA -0.075 4.264 4.340 -0.002 0.000 0.200 5 Q C 0.933 176.953 176.000 0.034 0.000 0.964 5 Q CA 1.441 57.275 55.803 0.053 0.000 0.855 5 Q CB 0.174 28.982 28.738 0.116 0.000 0.918 5 Q HN 0.366 nan 8.270 nan 0.000 0.444 6 c N -1.489 117.114 118.600 0.005 0.000 3.491 6 c HA 0.321 4.890 4.570 -0.002 0.000 0.298 6 c C 1.704 175.785 174.090 -0.016 0.000 1.424 6 c CA -0.710 55.617 56.329 -0.004 0.000 1.772 6 c CB -0.321 42.175 42.510 -0.022 0.000 2.447 6 c HN 0.583 nan 8.230 nan 0.000 0.670 7 C N 1.238 120.528 119.300 -0.018 0.000 2.912 7 C HA 0.064 4.523 4.460 -0.002 0.000 0.274 7 C C 2.534 177.519 174.990 -0.009 0.000 1.248 7 C CA 1.209 60.216 59.018 -0.018 0.000 1.694 7 C CB -1.248 26.478 27.740 -0.024 0.000 2.024 7 C HN 0.779 nan 8.230 nan 0.000 0.605 8 T N -1.945 112.607 114.554 -0.004 0.000 3.023 8 T HA 0.199 4.548 4.350 -0.002 0.000 0.253 8 T C 0.371 175.073 174.700 0.004 0.000 1.038 8 T CA 0.529 62.629 62.100 0.000 0.000 0.962 8 T CB -0.022 68.847 68.868 0.002 0.000 1.018 8 T HN 0.477 nan 8.240 nan 0.000 0.521 9 S N 0.297 116.000 115.700 0.006 0.000 2.543 9 S HA 0.604 5.073 4.470 -0.002 0.000 0.274 9 S C -0.915 173.692 174.600 0.011 0.000 1.149 9 S CA -1.189 57.017 58.200 0.009 0.000 0.866 9 S CB 0.675 63.883 63.200 0.014 0.000 1.111 9 S HN 0.295 nan 8.310 nan 0.000 0.457 10 I N 1.463 122.039 120.570 0.010 0.000 2.618 10 I HA 0.169 4.338 4.170 -0.002 0.000 0.284 10 I C 0.014 176.143 176.117 0.019 0.000 1.146 10 I CA -0.253 61.052 61.300 0.009 0.000 1.425 10 I CB 0.149 38.152 38.000 0.006 0.000 1.383 10 I HN 0.629 nan 8.210 nan 0.000 0.562 11 c N 5.599 124.211 118.600 0.020 0.000 2.319 11 c HA 0.352 4.921 4.570 -0.002 0.000 0.335 11 c C 0.871 174.976 174.090 0.026 0.000 1.274 11 c CA -0.705 55.646 56.329 0.038 0.000 1.806 11 c CB 0.506 43.049 42.510 0.055 0.000 2.329 11 c HN 0.902 nan 8.230 nan 0.000 0.524 12 S N 3.514 119.235 115.700 0.035 0.000 2.589 12 S HA 0.236 4.705 4.470 -0.002 0.000 0.265 12 S C 1.053 175.636 174.600 -0.029 0.000 1.342 12 S CA -0.443 57.759 58.200 0.004 0.000 1.005 12 S CB 0.317 63.548 63.200 0.051 0.000 0.909 12 S HN 0.642 nan 8.310 nan 0.000 0.555 13 L N 0.035 121.175 121.223 -0.138 0.000 2.131 13 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 13 L C 2.242 179.033 176.870 -0.132 0.000 1.092 13 L CA 1.431 56.170 54.840 -0.169 0.000 0.759 13 L CB -0.795 41.102 42.059 -0.271 0.000 0.903 13 L HN 0.717 nan 8.230 nan 0.000 0.435 14 Y N 0.323 120.639 120.300 0.026 0.000 2.224 14 Y HA -0.256 4.293 4.550 -0.001 0.000 0.289 14 Y C 2.777 178.692 175.900 0.025 0.000 1.146 14 Y CA 1.036 59.148 58.100 0.020 0.000 1.182 14 Y CB -0.729 37.737 38.460 0.011 0.000 0.983 14 Y HN 0.229 nan 8.280 nan 0.000 0.524 15 Q N -0.237 119.664 119.800 0.168 0.000 2.079 15 Q HA -0.145 4.194 4.340 -0.002 0.000 0.200 15 Q C 2.276 178.368 176.000 0.154 0.000 0.974 15 Q CA 1.391 57.271 55.803 0.130 0.000 0.840 15 Q CB -0.373 28.435 28.738 0.117 0.000 0.898 15 Q HN 0.482 nan 8.270 nan 0.000 0.430 16 L N 0.675 121.993 121.223 0.158 0.000 2.131 16 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 16 L C 2.335 179.339 176.870 0.222 0.000 1.092 16 L CA 1.022 56.002 54.840 0.233 0.000 0.759 16 L CB -0.382 41.745 42.059 0.113 0.000 0.903 16 L HN 0.329 nan 8.230 nan 0.000 0.435 17 E N 0.733 121.006 120.200 0.122 0.000 2.267 17 E HA -0.250 4.099 4.350 -0.002 0.000 0.197 17 E C 1.608 178.225 176.600 0.028 0.000 0.998 17 E CA 1.185 57.637 56.400 0.087 0.000 0.830 17 E CB 0.010 29.772 29.700 0.104 0.000 0.751 17 E HN 0.536 nan 8.360 nan 0.000 0.491 18 N N -0.941 117.726 118.700 -0.054 0.000 2.348 18 N HA -0.171 4.568 4.740 -0.002 0.000 0.185 18 N C 0.462 175.753 175.510 -0.365 0.000 1.019 18 N CA 1.025 53.919 53.050 -0.259 0.000 0.880 18 N CB -0.011 38.220 38.487 -0.428 0.000 0.965 18 N HN 0.293 nan 8.380 nan 0.000 0.437 19 Y N -0.437 119.872 120.300 0.016 0.000 2.458 19 Y HA 0.292 4.842 4.550 -0.001 0.000 0.256 19 Y C 0.629 176.535 175.900 0.009 0.000 1.159 19 Y CA -0.931 57.175 58.100 0.010 0.000 1.261 19 Y CB -0.231 38.234 38.460 0.007 0.000 1.119 19 Y HN -0.032 nan 8.280 nan 0.000 0.524 20 C N 1.881 121.243 119.300 0.103 0.000 2.689 20 C HA 0.071 4.530 4.460 -0.002 0.000 0.409 20 C C 1.013 176.029 174.990 0.043 0.000 1.293 20 C CA -0.968 58.090 59.018 0.067 0.000 2.136 20 C CB -0.253 27.515 27.740 0.047 0.000 2.719 20 C HN 0.408 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.722 118.700 0.037 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.065 53.050 0.025 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667