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 2r1r_1_D DATA FIRST_RESID 363 DATA SEQUENCE SEVDTDDLSN FQL 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 363 S HA 0.000 nan 4.470 nan 0.000 0.327 363 S C 0.000 174.595 174.600 -0.008 0.000 1.055 363 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 363 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 364 E N 2.514 122.710 120.200 -0.007 0.000 2.259 364 E HA 0.549 4.899 4.350 0.000 0.000 0.281 364 E C -0.762 175.833 176.600 -0.008 0.000 1.037 364 E CA -0.107 56.289 56.400 -0.006 0.000 0.854 364 E CB 1.020 30.717 29.700 -0.005 0.000 1.051 364 E HN 0.304 nan 8.360 nan 0.000 0.409 365 V N 4.009 123.919 119.914 -0.008 0.000 2.588 365 V HA 0.352 4.472 4.120 0.000 0.000 0.304 365 V C -0.454 175.636 176.094 -0.007 0.000 1.042 365 V CA -1.052 61.242 62.300 -0.010 0.000 0.877 365 V CB 2.073 33.888 31.823 -0.013 0.000 0.996 365 V HN 0.558 nan 8.190 nan 0.000 0.425 366 D N 2.461 122.857 120.400 -0.006 0.000 2.381 366 D HA 0.331 4.971 4.640 0.000 0.000 0.235 366 D C 1.048 177.347 176.300 -0.001 0.000 1.068 366 D CA -0.184 53.815 54.000 -0.001 0.000 0.832 366 D CB 2.358 43.159 40.800 0.002 0.000 1.101 366 D HN 0.653 nan 8.370 nan 0.000 0.515 367 T N 1.388 115.943 114.554 0.002 0.000 2.857 367 T HA -0.105 4.245 4.350 0.000 0.000 0.266 367 T C 1.162 175.870 174.700 0.014 0.000 1.048 367 T CA 0.683 62.786 62.100 0.004 0.000 1.139 367 T CB 0.196 69.067 68.868 0.005 0.000 0.874 367 T HN 0.377 nan 8.240 nan 0.000 0.455 368 D N 1.759 122.168 120.400 0.014 0.000 2.084 368 D HA -0.147 4.493 4.640 0.000 0.000 0.194 368 D C 2.003 178.320 176.300 0.029 0.000 0.990 368 D CA 1.134 55.146 54.000 0.020 0.000 0.826 368 D CB -0.524 40.285 40.800 0.016 0.000 0.971 368 D HN 0.322 nan 8.370 nan 0.000 0.453 369 D N 0.735 121.151 120.400 0.026 0.000 2.158 369 D HA -0.142 4.498 4.640 0.000 0.000 0.197 369 D C 2.357 178.690 176.300 0.056 0.000 0.995 369 D CA 0.650 54.672 54.000 0.036 0.000 0.846 369 D CB 0.102 40.918 40.800 0.026 0.000 0.941 369 D HN 0.201 nan 8.370 nan 0.000 0.456 370 L N 0.734 121.981 121.223 0.041 0.000 2.044 370 L HA -0.147 4.193 4.340 0.000 0.000 0.205 370 L C 2.865 179.796 176.870 0.101 0.000 1.075 370 L CA 1.147 56.019 54.840 0.053 0.000 0.747 370 L CB -0.974 41.081 42.059 -0.006 0.000 0.903 370 L HN 0.036 nan 8.230 nan 0.000 0.435 371 S N 0.952 116.693 115.700 0.068 0.000 2.422 371 S HA -0.293 4.177 4.470 0.000 0.000 0.241 371 S C 1.520 176.170 174.600 0.083 0.000 1.076 371 S CA 2.080 60.320 58.200 0.066 0.000 1.066 371 S CB -0.977 62.247 63.200 0.040 0.000 0.890 371 S HN 0.579 nan 8.310 nan 0.000 0.465 372 N N 0.328 119.081 118.700 0.088 0.000 2.463 372 N HA 0.105 4.845 4.740 0.000 0.000 0.181 372 N C 0.282 175.836 175.510 0.074 0.000 1.078 372 N CA 0.069 53.157 53.050 0.064 0.000 0.902 372 N CB -0.245 38.267 38.487 0.042 0.000 0.970 372 N HN 0.474 nan 8.380 nan 0.000 0.451 373 F N 2.599 122.549 119.950 -0.000 0.000 2.602 373 F HA -0.063 4.464 4.527 -0.000 0.000 0.367 373 F C 0.591 176.391 175.800 -0.000 0.000 1.126 373 F CA 0.396 58.396 58.000 -0.000 0.000 1.321 373 F CB 0.567 39.567 39.000 -0.000 0.000 1.094 373 F HN -0.101 nan 8.300 nan 0.000 0.594 374 Q N 7.086 126.570 119.800 -0.527 0.000 2.456 374 Q HA 0.296 4.636 4.340 0.000 0.000 0.252 374 Q C -0.312 175.592 176.000 -0.160 0.000 1.042 374 Q CA -0.554 55.106 55.803 -0.240 0.000 0.766 374 Q CB 1.352 29.940 28.738 -0.249 0.000 1.196 374 Q HN 0.647 nan 8.270 nan 0.000 0.504 375 L N 0.000 121.301 121.223 0.129 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.964 54.840 0.206 0.000 0.000 375 L CB 0.000 42.157 42.059 0.163 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000