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 1bbr_1_G DATA FIRST_RESID 309 DATA SEQUENCE DFLAEGGGVR 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 309 D HA 0.000 nan 4.640 nan 0.000 0.175 309 D C 0.000 176.366 176.300 0.111 0.000 2.045 309 D CA 0.000 54.052 54.000 0.086 0.000 0.868 309 D CB 0.000 40.832 40.800 0.054 0.000 0.688 310 F N 3.492 123.442 119.950 -0.000 0.000 2.087 310 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 310 F C 1.717 177.517 175.800 -0.000 0.000 1.100 310 F CA 1.601 59.601 58.000 -0.000 0.000 1.226 310 F CB 0.075 39.075 39.000 -0.000 0.000 0.983 310 F HN 0.463 nan 8.300 nan 0.000 0.479 311 L N 0.126 121.382 121.223 0.054 0.000 2.005 311 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 311 L C 2.721 179.556 176.870 -0.058 0.000 1.072 311 L CA 1.998 56.827 54.840 -0.019 0.000 0.744 311 L CB -1.752 40.344 42.059 0.063 0.000 0.895 311 L HN 0.205 nan 8.230 nan 0.000 0.433 312 A N -1.009 121.797 122.820 -0.023 0.000 1.892 312 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 312 A C 2.020 179.572 177.584 -0.053 0.000 1.188 312 A CA 1.683 53.704 52.037 -0.026 0.000 0.631 312 A CB -0.471 18.526 19.000 -0.005 0.000 0.822 312 A HN 0.441 nan 8.150 nan 0.000 0.447 313 E N -1.378 118.777 120.200 -0.076 0.000 2.511 313 E HA 0.162 4.512 4.350 -0.000 0.000 0.196 313 E C 1.346 177.858 176.600 -0.147 0.000 1.066 313 E CA 0.746 57.090 56.400 -0.094 0.000 0.871 313 E CB -0.187 29.463 29.700 -0.083 0.000 0.863 313 E HN 0.846 nan 8.360 nan 0.000 0.520 314 G N 0.590 109.278 108.800 -0.186 0.000 2.195 314 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.246 314 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.246 314 G C 0.730 175.437 174.900 -0.322 0.000 0.984 314 G CA 0.041 45.017 45.100 -0.206 0.000 0.633 314 G HN 0.532 nan 8.290 nan 0.000 0.525 315 G N 0.094 108.520 108.800 -0.624 0.000 2.554 315 G HA2 0.604 4.564 3.960 -0.000 0.000 0.238 315 G HA3 0.604 4.564 3.960 -0.000 0.000 0.238 315 G C 0.438 174.988 174.900 -0.584 0.000 1.259 315 G CA 0.559 45.134 45.100 -0.875 0.000 0.843 315 G HN 1.407 nan 8.290 nan 0.000 0.582 316 G N -0.250 108.452 108.800 -0.163 0.000 2.626 316 G HA2 0.620 4.580 3.960 -0.000 0.000 0.304 316 G HA3 0.620 4.580 3.960 -0.000 0.000 0.304 316 G C -0.178 174.858 174.900 0.227 0.000 1.385 316 G CA -0.173 44.971 45.100 0.074 0.000 0.957 316 G HN 1.386 nan 8.290 nan 0.000 0.504 317 V N 1.220 121.298 119.914 0.274 0.000 2.655 317 V HA 0.482 4.602 4.120 -0.000 0.000 0.300 317 V C 0.505 176.658 176.094 0.099 0.000 1.044 317 V CA -0.594 61.807 62.300 0.169 0.000 1.095 317 V CB 0.371 32.258 31.823 0.107 0.000 0.952 317 V HN 0.745 nan 8.190 nan 0.000 0.485 318 R N 0.000 120.542 120.500 0.070 0.000 2.786 318 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 318 R CA 0.000 56.127 56.100 0.046 0.000 0.921 318 R CB 0.000 30.325 30.300 0.041 0.000 0.687 318 R HN 0.000 nan 8.270 nan 0.000 0.535