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 1bcu_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.238 176.300 -0.103 0.000 2.045 55 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 55 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 56 F N 2.669 122.619 119.950 -0.000 0.000 2.399 56 F HA 0.359 4.886 4.527 -0.000 0.000 0.342 56 F C 1.117 176.917 175.800 -0.000 0.000 1.106 56 F CA -0.418 57.582 58.000 -0.000 0.000 1.196 56 F CB 0.782 39.782 39.000 -0.000 0.000 1.163 56 F HN -0.168 nan 8.300 nan 0.000 0.547 57 E N 1.702 121.982 120.200 0.133 0.000 2.392 57 E HA 0.019 4.369 4.350 0.000 0.000 0.264 57 E C -0.633 176.026 176.600 0.098 0.000 1.024 57 E CA -0.654 55.796 56.400 0.083 0.000 0.903 57 E CB 0.576 30.305 29.700 0.050 0.000 0.963 57 E HN 0.494 nan 8.360 nan 0.000 0.432 58 E N 2.869 123.108 120.200 0.064 0.000 2.414 58 E HA 0.096 4.446 4.350 0.000 0.000 0.263 58 E C -0.007 176.618 176.600 0.042 0.000 1.000 58 E CA 0.258 56.688 56.400 0.050 0.000 0.914 58 E CB 0.200 29.919 29.700 0.033 0.000 0.948 58 E HN 0.380 nan 8.360 nan 0.000 0.444 59 I N -0.997 119.594 120.570 0.034 0.000 2.577 59 I HA 0.561 4.731 4.170 0.000 0.000 0.305 59 I C -2.015 174.111 176.117 0.015 0.000 0.986 59 I CA -2.842 58.473 61.300 0.025 0.000 1.189 59 I CB 0.889 38.901 38.000 0.019 0.000 1.355 59 I HN 0.212 nan 8.210 nan 0.000 0.476 60 P HA -0.009 nan 4.420 nan 0.000 0.262 60 P C 0.353 177.657 177.300 0.005 0.000 1.182 60 P CA 0.039 63.144 63.100 0.009 0.000 0.761 60 P CB 0.488 32.193 31.700 0.008 0.000 0.795 61 E N 2.737 122.939 120.200 0.004 0.000 2.265 61 E HA -0.157 4.193 4.350 0.000 0.000 0.196 61 E C 0.602 177.202 176.600 0.000 0.000 0.996 61 E CA 0.451 56.852 56.400 0.002 0.000 0.832 61 E CB -0.076 29.626 29.700 0.002 0.000 0.756 61 E HN 0.604 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.219 121.223 -0.007 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502