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 2om0_1_1 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.136 45.100 0.059 0.000 0.502 2 I N 0.372 120.832 120.570 -0.184 0.000 2.361 2 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 2 I C 2.425 178.426 176.117 -0.192 0.000 1.133 2 I CA 1.333 62.384 61.300 -0.414 0.000 1.413 2 I CB -0.056 37.356 38.000 -0.981 0.000 1.073 2 I HN 0.205 nan 8.210 nan 0.000 0.424 3 V N 0.817 120.650 119.914 -0.134 0.000 2.358 3 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 3 V C 2.409 178.479 176.094 -0.041 0.000 1.047 3 V CA 2.184 64.436 62.300 -0.079 0.000 1.035 3 V CB -0.692 31.092 31.823 -0.065 0.000 0.658 3 V HN 0.507 nan 8.190 nan 0.000 0.452 4 E N -0.200 119.986 120.200 -0.024 0.000 2.110 4 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 4 E C 2.285 178.891 176.600 0.010 0.000 0.988 4 E CA 1.576 57.974 56.400 -0.002 0.000 0.804 4 E CB -0.041 29.664 29.700 0.008 0.000 0.745 4 E HN 0.673 nan 8.360 nan 0.000 0.458 5 Q N -0.719 119.094 119.800 0.022 0.000 2.096 5 Q HA -0.084 4.256 4.340 -0.000 0.000 0.197 5 Q C 1.518 177.538 176.000 0.034 0.000 0.964 5 Q CA 1.500 57.332 55.803 0.048 0.000 0.838 5 Q CB 0.229 29.032 28.738 0.108 0.000 0.906 5 Q HN 0.401 nan 8.270 nan 0.000 0.444 6 c N -1.139 117.466 118.600 0.008 0.000 3.183 6 c HA 0.303 4.873 4.570 -0.000 0.000 0.285 6 c C 1.716 175.800 174.090 -0.009 0.000 1.313 6 c CA -0.685 55.646 56.329 0.003 0.000 1.711 6 c CB -0.431 42.073 42.510 -0.009 0.000 2.135 6 c HN 0.582 nan 8.230 nan 0.000 0.651 7 C N 0.556 119.848 119.300 -0.014 0.000 3.070 7 C HA 0.076 4.536 4.460 -0.000 0.000 0.280 7 C C 2.421 177.408 174.990 -0.005 0.000 1.264 7 C CA 0.549 59.559 59.018 -0.014 0.000 1.690 7 C CB -1.188 26.539 27.740 -0.022 0.000 2.049 7 C HN 0.683 nan 8.230 nan 0.000 0.636 8 T N 0.655 115.209 114.554 0.000 0.000 2.953 8 T HA 0.058 4.408 4.350 -0.000 0.000 0.247 8 T C 0.803 175.507 174.700 0.007 0.000 1.029 8 T CA 0.977 63.079 62.100 0.004 0.000 1.144 8 T CB 0.030 68.902 68.868 0.006 0.000 0.870 8 T HN 0.577 nan 8.240 nan 0.000 0.446 9 S N 0.222 115.929 115.700 0.012 0.000 2.595 9 S HA 0.673 5.143 4.470 -0.000 0.000 0.281 9 S C -0.640 173.971 174.600 0.018 0.000 1.117 9 S CA -1.079 57.130 58.200 0.014 0.000 0.873 9 S CB 1.271 64.481 63.200 0.017 0.000 1.108 9 S HN 0.258 nan 8.310 nan 0.000 0.477 10 I N 1.230 121.812 120.570 0.019 0.000 2.618 10 I HA 0.088 4.258 4.170 -0.000 0.000 0.284 10 I C 0.115 176.251 176.117 0.033 0.000 1.146 10 I CA -0.255 61.058 61.300 0.022 0.000 1.425 10 I CB -0.060 37.952 38.000 0.020 0.000 1.383 10 I HN 0.581 nan 8.210 nan 0.000 0.562 11 c N 5.604 124.228 118.600 0.039 0.000 2.536 11 c HA 0.274 4.844 4.570 -0.000 0.000 0.396 11 c C 1.062 175.187 174.090 0.060 0.000 1.279 11 c CA -0.636 55.727 56.329 0.058 0.000 2.148 11 c CB 0.300 42.854 42.510 0.074 0.000 2.584 11 c HN 0.914 nan 8.230 nan 0.000 0.579 12 S N 3.423 119.167 115.700 0.074 0.000 2.589 12 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 12 S C 0.992 175.646 174.600 0.090 0.000 1.342 12 S CA -0.434 57.816 58.200 0.082 0.000 1.005 12 S CB 0.299 63.561 63.200 0.103 0.000 0.909 12 S HN 0.635 nan 8.310 nan 0.000 0.555 13 L N 0.013 121.290 121.223 0.090 0.000 2.093 13 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 13 L C 2.399 179.326 176.870 0.095 0.000 1.085 13 L CA 1.579 56.467 54.840 0.081 0.000 0.755 13 L CB -0.726 41.377 42.059 0.073 0.000 0.904 13 L HN 0.827 nan 8.230 nan 0.000 0.435 14 Y N 1.154 121.464 120.300 0.017 0.000 2.165 14 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 14 Y C 2.744 178.647 175.900 0.006 0.000 1.155 14 Y CA 1.767 59.871 58.100 0.007 0.000 1.164 14 Y CB -0.183 38.277 38.460 0.000 0.000 0.978 14 Y HN 0.178 nan 8.280 nan 0.000 0.513 15 Q N -0.238 119.597 119.800 0.057 0.000 2.084 15 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 15 Q C 2.329 178.327 176.000 -0.003 0.000 0.978 15 Q CA 1.827 57.627 55.803 -0.005 0.000 0.844 15 Q CB -0.278 28.514 28.738 0.089 0.000 0.898 15 Q HN 0.510 nan 8.270 nan 0.000 0.426 16 L N 0.533 121.796 121.223 0.067 0.000 2.079 16 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 16 L C 2.230 179.147 176.870 0.079 0.000 1.081 16 L CA 1.182 56.108 54.840 0.145 0.000 0.752 16 L CB -0.324 41.788 42.059 0.087 0.000 0.896 16 L HN 0.303 nan 8.230 nan 0.000 0.433 17 E N -0.036 120.112 120.200 -0.086 0.000 2.338 17 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 17 E C 1.789 178.237 176.600 -0.253 0.000 1.007 17 E CA 0.357 56.664 56.400 -0.156 0.000 0.849 17 E CB 0.057 29.615 29.700 -0.236 0.000 0.774 17 E HN 0.334 nan 8.360 nan 0.000 0.506 18 N N -0.036 118.426 118.700 -0.395 0.000 2.192 18 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 18 N C 0.812 176.018 175.510 -0.506 0.000 1.013 18 N CA 1.403 54.126 53.050 -0.546 0.000 0.863 18 N CB -0.125 37.890 38.487 -0.788 0.000 0.990 18 N HN 0.292 nan 8.380 nan 0.000 0.430 19 Y N -0.409 119.843 120.300 -0.081 0.000 2.482 19 Y HA 0.271 4.821 4.550 -0.000 0.000 0.270 19 Y C 1.203 177.076 175.900 -0.046 0.000 1.152 19 Y CA -0.662 57.406 58.100 -0.053 0.000 1.292 19 Y CB -0.514 37.921 38.460 -0.042 0.000 1.070 19 Y HN -0.049 nan 8.280 nan 0.000 0.528 20 C N 1.850 121.173 119.300 0.038 0.000 2.702 20 C HA -0.015 4.445 4.460 -0.000 0.000 0.411 20 C C 1.030 176.018 174.990 -0.002 0.000 1.286 20 C CA -0.797 58.228 59.018 0.012 0.000 1.979 20 C CB -0.758 26.972 27.740 -0.017 0.000 2.728 20 C HN 0.508 nan 8.230 nan 0.000 0.652 21 N N 0.000 118.702 118.700 0.003 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667