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 1mpj_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.877 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 I N 2.758 123.162 120.570 -0.277 0.000 2.286 2 I HA -0.141 4.028 4.170 -0.002 0.000 0.248 2 I C 2.618 178.597 176.117 -0.231 0.000 1.115 2 I CA 2.204 63.196 61.300 -0.514 0.000 1.392 2 I CB 0.244 37.653 38.000 -0.985 0.000 1.065 2 I HN 0.499 nan 8.210 nan 0.000 0.418 3 V N -0.453 119.367 119.914 -0.155 0.000 2.548 3 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 3 V C 2.135 178.195 176.094 -0.056 0.000 1.055 3 V CA 1.844 64.087 62.300 -0.094 0.000 1.065 3 V CB -0.567 31.211 31.823 -0.075 0.000 0.681 3 V HN 0.409 nan 8.190 nan 0.000 0.462 4 E N 0.668 120.842 120.200 -0.043 0.000 2.031 4 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 4 E C 2.361 178.957 176.600 -0.007 0.000 0.994 4 E CA 2.092 58.482 56.400 -0.017 0.000 0.800 4 E CB -0.495 29.202 29.700 -0.006 0.000 0.752 4 E HN 0.728 nan 8.360 nan 0.000 0.447 5 Q N -0.919 118.884 119.800 0.004 0.000 2.079 5 Q HA -0.062 4.276 4.340 -0.002 0.000 0.200 5 Q C 1.748 177.756 176.000 0.014 0.000 0.974 5 Q CA 1.532 57.350 55.803 0.025 0.000 0.840 5 Q CB 0.090 28.875 28.738 0.079 0.000 0.898 5 Q HN 0.361 nan 8.270 nan 0.000 0.430 6 c N -2.084 116.511 118.600 -0.007 0.000 3.188 6 c HA 0.171 4.739 4.570 -0.002 0.000 0.315 6 c C 2.454 176.532 174.090 -0.020 0.000 1.285 6 c CA -0.820 55.503 56.329 -0.009 0.000 1.729 6 c CB -0.531 41.967 42.510 -0.020 0.000 2.257 6 c HN 0.655 nan 8.230 nan 0.000 0.645 7 C N 0.711 119.992 119.300 -0.032 0.000 2.543 7 C HA 0.046 4.505 4.460 -0.002 0.000 0.289 7 C C 2.783 177.762 174.990 -0.018 0.000 1.368 7 C CA 1.408 60.409 59.018 -0.029 0.000 1.778 7 C CB -1.026 26.691 27.740 -0.039 0.000 2.155 7 C HN 0.545 nan 8.230 nan 0.000 0.529 8 T N 0.644 115.187 114.554 -0.018 0.000 3.014 8 T HA 0.124 4.472 4.350 -0.002 0.000 0.263 8 T C 1.003 175.700 174.700 -0.005 0.000 1.078 8 T CA 1.055 63.149 62.100 -0.011 0.000 1.135 8 T CB -0.004 68.857 68.868 -0.012 0.000 0.895 8 T HN 0.535 nan 8.240 nan 0.000 0.480 9 S N -0.553 115.145 115.700 -0.003 0.000 2.786 9 S HA 0.697 5.166 4.470 -0.002 0.000 0.302 9 S C -0.579 174.023 174.600 0.004 0.000 1.080 9 S CA -0.759 57.443 58.200 0.003 0.000 0.925 9 S CB 1.097 64.301 63.200 0.008 0.000 1.325 9 S HN 0.142 nan 8.310 nan 0.000 0.576 10 I N 1.201 121.777 120.570 0.009 0.000 2.545 10 I HA 0.491 4.660 4.170 -0.002 0.000 0.292 10 I C -0.736 175.392 176.117 0.018 0.000 1.040 10 I CA -0.646 60.661 61.300 0.012 0.000 1.068 10 I CB 1.692 39.700 38.000 0.013 0.000 1.251 10 I HN 0.739 nan 8.210 nan 0.000 0.424 11 c N 3.000 121.613 118.600 0.022 0.000 2.626 11 c HA 0.812 5.381 4.570 -0.002 0.000 0.310 11 c C 0.394 174.505 174.090 0.034 0.000 1.191 11 c CA -0.656 55.690 56.329 0.028 0.000 1.517 11 c CB 0.940 43.470 42.510 0.033 0.000 2.102 11 c HN 0.860 nan 8.230 nan 0.000 0.479 12 S N 2.819 118.546 115.700 0.045 0.000 2.632 12 S HA 0.352 4.820 4.470 -0.002 0.000 0.267 12 S C 0.907 175.549 174.600 0.069 0.000 1.276 12 S CA -0.276 57.962 58.200 0.064 0.000 0.998 12 S CB 0.811 64.069 63.200 0.096 0.000 0.953 12 S HN 1.492 nan 8.310 nan 0.000 0.547 13 L N 1.120 122.390 121.223 0.078 0.000 2.064 13 L HA -0.174 4.165 4.340 -0.002 0.000 0.216 13 L C 2.161 179.095 176.870 0.108 0.000 1.077 13 L CA 2.237 57.126 54.840 0.082 0.000 0.766 13 L CB -1.310 40.797 42.059 0.079 0.000 0.890 13 L HN 0.914 nan 8.230 nan 0.000 0.435 14 Y N 0.303 120.610 120.300 0.012 0.000 2.224 14 Y HA -0.229 4.320 4.550 -0.002 0.000 0.289 14 Y C 2.384 178.280 175.900 -0.006 0.000 1.146 14 Y CA 2.096 60.196 58.100 0.000 0.000 1.182 14 Y CB -0.492 37.966 38.460 -0.003 0.000 0.983 14 Y HN 0.492 nan 8.280 nan 0.000 0.524 15 Q N -0.340 119.255 119.800 -0.343 0.000 2.311 15 Q HA -0.035 4.304 4.340 -0.002 0.000 0.203 15 Q C 2.169 178.079 176.000 -0.151 0.000 0.954 15 Q CA 1.166 56.740 55.803 -0.382 0.000 0.885 15 Q CB -0.058 28.575 28.738 -0.174 0.000 0.963 15 Q HN 0.475 nan 8.270 nan 0.000 0.471 16 L N 0.811 122.022 121.223 -0.021 0.000 2.109 16 L HA -0.115 4.223 4.340 -0.002 0.000 0.207 16 L C 1.821 178.735 176.870 0.073 0.000 1.086 16 L CA 1.030 55.931 54.840 0.102 0.000 0.760 16 L CB -0.070 42.036 42.059 0.079 0.000 0.910 16 L HN 0.164 nan 8.230 nan 0.000 0.437 17 E N -0.109 120.080 120.200 -0.018 0.000 2.512 17 E HA -0.085 4.264 4.350 -0.002 0.000 0.195 17 E C 1.019 177.553 176.600 -0.111 0.000 1.083 17 E CA 0.132 56.521 56.400 -0.018 0.000 0.873 17 E CB -0.184 29.539 29.700 0.038 0.000 0.897 17 E HN 0.595 nan 8.360 nan 0.000 0.514 18 N N -0.502 118.028 118.700 -0.284 0.000 2.422 18 N HA -0.043 4.696 4.740 -0.002 0.000 0.181 18 N C 0.393 175.559 175.510 -0.572 0.000 1.080 18 N CA 0.277 53.048 53.050 -0.465 0.000 0.893 18 N CB 0.304 38.405 38.487 -0.643 0.000 0.973 18 N HN 0.139 nan 8.380 nan 0.000 0.456 19 Y N -0.027 120.245 120.300 -0.046 0.000 2.485 19 Y HA 0.282 4.832 4.550 -0.000 0.000 0.260 19 Y C 0.428 176.317 175.900 -0.018 0.000 1.173 19 Y CA -0.981 57.100 58.100 -0.031 0.000 1.252 19 Y CB -0.246 38.195 38.460 -0.032 0.000 1.123 19 Y HN 0.007 nan 8.280 nan 0.000 0.524 20 C N 1.308 120.639 119.300 0.051 0.000 2.459 20 C HA 0.277 4.736 4.460 -0.002 0.000 0.374 20 C C 0.852 175.857 174.990 0.024 0.000 1.241 20 C CA -0.986 58.057 59.018 0.042 0.000 2.352 20 C CB 0.150 27.905 27.740 0.026 0.000 2.490 20 C HN 0.362 nan 8.230 nan 0.000 0.583 21 N N 0.000 118.716 118.700 0.026 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 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