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 1n4m_1_E DATA FIRST_RESID 410 DATA SEQUENCE DDYLWGLEAG EG 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 410 D HA 0.000 nan 4.640 nan 0.000 0.175 410 D C 0.000 176.352 176.300 0.086 0.000 2.045 410 D CA 0.000 54.032 54.000 0.052 0.000 0.868 410 D CB 0.000 40.827 40.800 0.044 0.000 0.688 411 D N -0.330 120.135 120.400 0.109 0.000 1.998 411 D HA 0.106 4.746 4.640 -0.000 0.000 0.237 411 D C -0.392 176.089 176.300 0.302 0.000 1.289 411 D CA 1.214 55.307 54.000 0.155 0.000 0.939 411 D CB 0.104 40.985 40.800 0.134 0.000 1.437 411 D HN 0.140 nan 8.370 nan 0.000 0.544 412 Y N -1.784 118.527 120.300 0.017 0.000 2.762 412 Y HA -0.149 4.401 4.550 -0.000 0.000 0.041 412 Y C 0.001 175.895 175.900 -0.010 0.000 2.119 412 Y CA -0.283 57.827 58.100 0.016 0.000 1.264 412 Y CB -0.906 37.641 38.460 0.146 0.000 1.945 412 Y HN 0.127 nan 8.280 nan 0.000 0.271 413 L N 3.184 124.142 121.223 -0.442 0.000 2.627 413 L HA 0.104 4.444 4.340 -0.000 0.000 0.233 413 L C 0.550 177.271 176.870 -0.248 0.000 1.144 413 L CA -0.040 54.605 54.840 -0.325 0.000 0.892 413 L CB -0.922 40.898 42.059 -0.399 0.000 1.039 413 L HN 0.457 nan 8.230 nan 0.000 0.442 414 W N 0.400 121.669 121.300 -0.051 0.000 2.193 414 W HA 0.399 5.059 4.660 0.000 0.000 0.338 414 W C 1.244 177.768 176.519 0.009 0.000 1.310 414 W CA -0.352 56.994 57.345 0.001 0.000 1.243 414 W CB 0.331 29.835 29.460 0.072 0.000 1.165 414 W HN 0.129 nan 8.180 nan 0.000 0.566 415 G N 3.137 112.101 108.800 0.274 0.000 2.350 415 G HA2 0.372 4.332 3.960 -0.000 0.000 0.306 415 G HA3 0.372 4.332 3.960 -0.000 0.000 0.306 415 G C 0.363 175.363 174.900 0.167 0.000 1.094 415 G CA -0.670 44.525 45.100 0.159 0.000 0.953 415 G HN 0.684 nan 8.290 nan 0.000 0.420 416 L N 1.639 122.937 121.223 0.126 0.000 2.291 416 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 416 L C 1.284 178.183 176.870 0.049 0.000 1.120 416 L CA 0.445 55.333 54.840 0.080 0.000 0.799 416 L CB -0.314 41.782 42.059 0.063 0.000 0.925 416 L HN 0.502 nan 8.230 nan 0.000 0.446 417 E N 0.478 120.708 120.200 0.050 0.000 2.529 417 E HA -0.045 4.305 4.350 -0.000 0.000 0.259 417 E C 1.156 177.774 176.600 0.030 0.000 0.966 417 E CA 0.113 56.534 56.400 0.035 0.000 0.937 417 E CB 0.948 30.668 29.700 0.034 0.000 0.923 417 E HN 0.232 nan 8.360 nan 0.000 0.468 418 A N 4.169 127.000 122.820 0.018 0.000 1.852 418 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 418 A C 1.151 178.745 177.584 0.017 0.000 1.215 418 A CA 1.524 53.568 52.037 0.011 0.000 0.641 418 A CB -0.637 18.367 19.000 0.006 0.000 0.838 418 A HN 0.887 nan 8.150 nan 0.000 0.450 419 G N -1.479 107.331 108.800 0.017 0.000 2.661 419 G HA2 0.465 4.425 3.960 -0.000 0.000 0.262 419 G HA3 0.465 4.425 3.960 -0.000 0.000 0.262 419 G C -0.572 174.336 174.900 0.013 0.000 1.310 419 G CA -0.033 45.078 45.100 0.018 0.000 1.160 419 G HN 1.006 nan 8.290 nan 0.000 0.598 420 E N -1.115 119.093 120.200 0.013 0.000 7.861 420 E HA 0.232 4.582 4.350 -0.000 0.000 0.549 420 E C 0.318 176.923 176.600 0.008 0.000 1.413 420 E CA 0.592 56.998 56.400 0.010 0.000 2.757 420 E CB -0.898 28.807 29.700 0.009 0.000 0.918 420 E HN 2.026 nan 8.360 nan 0.000 0.262 421 G N 0.000 108.804 108.800 0.007 0.000 5.446 421 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 421 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 421 G CA 0.000 45.103 45.100 0.006 0.000 0.502 421 G HN 0.000 nan 8.290 nan 0.000 0.925