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 1vr1_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 0.000 176.217 176.300 -0.138 0.000 2.045 55 D CA 0.000 53.884 54.000 -0.194 0.000 0.868 55 D CB 0.000 40.644 40.800 -0.260 0.000 0.688 56 F N 0.211 120.161 119.950 -0.000 0.000 2.165 56 F HA 0.006 4.533 4.527 -0.000 0.000 0.527 56 F C -0.037 175.763 175.800 -0.000 0.000 1.296 56 F CA -0.043 57.957 58.000 -0.000 0.000 1.689 56 F CB -1.020 37.980 39.000 -0.000 0.000 2.703 56 F HN 0.313 nan 8.300 nan 0.000 0.723 57 E N 2.553 122.843 120.200 0.149 0.000 2.413 57 E HA 0.226 4.582 4.350 0.011 0.000 0.263 57 E C 0.246 176.910 176.600 0.107 0.000 1.015 57 E CA -0.455 55.999 56.400 0.091 0.000 0.916 57 E CB 0.782 30.516 29.700 0.057 0.000 0.947 57 E HN 0.411 nan 8.360 nan 0.000 0.440 58 E N 2.780 123.023 120.200 0.071 0.000 2.415 58 E HA 0.130 4.487 4.350 0.011 0.000 0.262 58 E C -0.277 176.349 176.600 0.043 0.000 1.038 58 E CA 0.026 56.458 56.400 0.054 0.000 0.921 58 E CB 0.501 30.222 29.700 0.036 0.000 0.950 58 E HN 0.458 nan 8.360 nan 0.000 0.438 59 I N 0.157 120.745 120.570 0.030 0.000 2.577 59 I HA 0.592 4.768 4.170 0.011 0.000 0.305 59 I C -1.956 174.168 176.117 0.012 0.000 0.986 59 I CA -2.495 58.817 61.300 0.020 0.000 1.189 59 I CB 1.176 39.182 38.000 0.010 0.000 1.355 59 I HN 0.321 nan 8.210 nan 0.000 0.476 60 P HA -0.000 nan 4.420 nan 0.000 0.266 60 P C 0.430 177.732 177.300 0.003 0.000 1.186 60 P CA -0.003 63.101 63.100 0.007 0.000 0.767 60 P CB 0.518 32.221 31.700 0.006 0.000 0.820 61 E N 1.569 121.770 120.200 0.003 0.000 2.204 61 E HA -0.130 4.226 4.350 0.011 0.000 0.194 61 E C 0.836 177.435 176.600 -0.001 0.000 0.989 61 E CA 0.526 56.926 56.400 0.001 0.000 0.824 61 E CB -0.095 29.605 29.700 0.002 0.000 0.756 61 E HN 0.631 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.218 121.223 -0.009 0.000 2.949 64 L HA 0.000 4.347 4.340 0.011 0.000 0.249 64 L CA 0.000 54.835 54.840 -0.008 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