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 4ins_1_C 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.133 45.100 0.055 0.000 0.502 2 I N 0.653 121.138 120.570 -0.142 0.000 2.248 2 I HA -0.177 3.989 4.170 -0.007 0.000 0.248 2 I C 2.562 178.580 176.117 -0.166 0.000 1.107 2 I CA 1.730 62.831 61.300 -0.332 0.000 1.373 2 I CB -0.081 37.429 38.000 -0.816 0.000 1.055 2 I HN 0.198 nan 8.210 nan 0.000 0.418 3 V N 0.801 120.644 119.914 -0.118 0.000 2.407 3 V HA -0.259 3.857 4.120 -0.007 0.000 0.248 3 V C 2.275 178.348 176.094 -0.036 0.000 1.055 3 V CA 1.980 64.237 62.300 -0.071 0.000 1.049 3 V CB -0.736 31.053 31.823 -0.057 0.000 0.662 3 V HN 0.420 nan 8.190 nan 0.000 0.455 4 E N -0.068 120.120 120.200 -0.021 0.000 2.107 4 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 4 E C 2.353 178.958 176.600 0.008 0.000 0.982 4 E CA 0.993 57.392 56.400 -0.002 0.000 0.809 4 E CB -0.237 29.468 29.700 0.008 0.000 0.756 4 E HN 0.634 nan 8.360 nan 0.000 0.459 5 Q N -0.782 119.029 119.800 0.018 0.000 2.083 5 Q HA -0.065 4.271 4.340 -0.007 0.000 0.198 5 Q C 1.851 177.866 176.000 0.026 0.000 0.969 5 Q CA 1.447 57.274 55.803 0.039 0.000 0.838 5 Q CB 0.053 28.841 28.738 0.085 0.000 0.900 5 Q HN 0.372 nan 8.270 nan 0.000 0.436 6 c N -1.584 117.017 118.600 0.003 0.000 2.935 6 c HA 0.168 4.734 4.570 -0.007 0.000 0.308 6 c C 2.523 176.608 174.090 -0.009 0.000 1.263 6 c CA -0.745 55.584 56.329 -0.000 0.000 1.738 6 c CB -0.483 42.021 42.510 -0.011 0.000 2.237 6 c HN 0.652 nan 8.230 nan 0.000 0.600 7 C N 0.450 119.739 119.300 -0.017 0.000 2.480 7 C HA 0.049 4.505 4.460 -0.007 0.000 0.304 7 C C 2.868 177.853 174.990 -0.009 0.000 1.399 7 C CA 1.421 60.429 59.018 -0.016 0.000 1.900 7 C CB -1.007 26.719 27.740 -0.025 0.000 2.194 7 C HN 0.558 nan 8.230 nan 0.000 0.550 8 T N 0.232 114.782 114.554 -0.007 0.000 2.737 8 T HA -0.032 4.314 4.350 -0.007 0.000 0.265 8 T C 1.261 175.962 174.700 0.002 0.000 1.038 8 T CA 1.697 63.795 62.100 -0.003 0.000 1.144 8 T CB -0.274 68.592 68.868 -0.002 0.000 0.866 8 T HN 0.588 nan 8.240 nan 0.000 0.434 9 S N -0.107 115.597 115.700 0.006 0.000 2.448 9 S HA 0.645 5.111 4.470 -0.007 0.000 0.271 9 S C -0.306 174.301 174.600 0.012 0.000 1.145 9 S CA -0.875 57.332 58.200 0.011 0.000 1.022 9 S CB 0.092 63.302 63.200 0.016 0.000 1.202 9 S HN 0.412 nan 8.310 nan 0.000 0.479 10 I N -0.283 120.298 120.570 0.018 0.000 2.730 10 I HA 0.790 4.956 4.170 -0.007 0.000 0.298 10 I C -0.801 175.334 176.117 0.031 0.000 1.089 10 I CA -1.057 60.255 61.300 0.020 0.000 1.041 10 I CB 1.535 39.547 38.000 0.019 0.000 1.235 10 I HN 0.824 nan 8.210 nan 0.000 0.423 11 c N 1.868 120.489 118.600 0.035 0.000 3.171 11 c HA 0.875 5.441 4.570 -0.007 0.000 0.308 11 c C 0.325 174.449 174.090 0.056 0.000 1.334 11 c CA -0.302 56.059 56.329 0.054 0.000 1.473 11 c CB 1.154 43.706 42.510 0.069 0.000 1.866 11 c HN 1.048 nan 8.230 nan 0.000 0.465 12 S N 0.763 116.511 115.700 0.080 0.000 2.693 12 S HA 0.550 5.016 4.470 -0.007 0.000 0.276 12 S C 0.730 175.364 174.600 0.057 0.000 1.192 12 S CA -0.824 57.429 58.200 0.090 0.000 0.994 12 S CB 0.580 63.888 63.200 0.180 0.000 1.012 12 S HN 0.825 nan 8.310 nan 0.000 0.550 13 L N -0.486 120.723 121.223 -0.023 0.000 2.201 13 L HA -0.060 4.276 4.340 -0.007 0.000 0.212 13 L C 1.987 178.762 176.870 -0.158 0.000 1.105 13 L CA 1.185 55.952 54.840 -0.121 0.000 0.775 13 L CB -0.737 41.183 42.059 -0.231 0.000 0.913 13 L HN 0.709 nan 8.230 nan 0.000 0.440 14 Y N 0.279 120.593 120.300 0.023 0.000 2.293 14 Y HA -0.209 4.340 4.550 -0.002 0.000 0.291 14 Y C 2.765 178.675 175.900 0.018 0.000 1.137 14 Y CA 1.037 59.146 58.100 0.015 0.000 1.202 14 Y CB -0.389 38.075 38.460 0.006 0.000 0.990 14 Y HN 0.194 nan 8.280 nan 0.000 0.537 15 Q N -0.107 119.798 119.800 0.174 0.000 2.124 15 Q HA -0.154 4.182 4.340 -0.007 0.000 0.202 15 Q C 2.148 178.235 176.000 0.146 0.000 0.977 15 Q CA 1.354 57.237 55.803 0.133 0.000 0.850 15 Q CB -0.291 28.529 28.738 0.136 0.000 0.901 15 Q HN 0.509 nan 8.270 nan 0.000 0.429 16 L N 0.612 121.919 121.223 0.141 0.000 2.275 16 L HA -0.159 4.177 4.340 -0.007 0.000 0.215 16 L C 2.024 178.995 176.870 0.168 0.000 1.119 16 L CA 0.827 55.791 54.840 0.207 0.000 0.790 16 L CB -0.314 41.805 42.059 0.100 0.000 0.919 16 L HN 0.270 nan 8.230 nan 0.000 0.443 17 E N 0.414 120.653 120.200 0.064 0.000 2.333 17 E HA -0.200 4.146 4.350 -0.007 0.000 0.198 17 E C 1.532 178.116 176.600 -0.027 0.000 1.007 17 E CA 0.778 57.194 56.400 0.026 0.000 0.845 17 E CB -0.125 29.592 29.700 0.029 0.000 0.766 17 E HN 0.622 nan 8.360 nan 0.000 0.507 18 N N -0.604 118.025 118.700 -0.117 0.000 2.453 18 N HA -0.134 4.602 4.740 -0.007 0.000 0.183 18 N C 0.505 175.712 175.510 -0.504 0.000 1.041 18 N CA 0.594 53.437 53.050 -0.344 0.000 0.900 18 N CB 0.111 38.292 38.487 -0.509 0.000 0.961 18 N HN 0.209 nan 8.380 nan 0.000 0.443 19 Y N -0.189 120.116 120.300 0.010 0.000 2.485 19 Y HA 0.285 4.832 4.550 -0.005 0.000 0.260 19 Y C 0.481 176.382 175.900 0.003 0.000 1.173 19 Y CA -0.957 57.146 58.100 0.005 0.000 1.252 19 Y CB -0.232 38.230 38.460 0.003 0.000 1.123 19 Y HN -0.005 nan 8.280 nan 0.000 0.524 20 C N 1.794 121.138 119.300 0.074 0.000 2.604 20 C HA 0.220 4.676 4.460 -0.007 0.000 0.396 20 C C 0.754 175.760 174.990 0.027 0.000 1.282 20 C CA -0.897 58.149 59.018 0.048 0.000 2.292 20 C CB -0.024 27.731 27.740 0.026 0.000 2.633 20 C HN 0.400 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.715 118.700 0.026 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.060 53.050 0.017 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667