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 1ny2_1_3 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 0.000 176.254 176.300 -0.076 0.000 2.045 55 D CA 0.000 54.027 54.000 0.045 0.000 0.868 55 D CB 0.000 40.945 40.800 0.241 0.000 0.688 56 F N 2.621 122.571 119.950 -0.000 0.000 2.402 56 F HA 0.370 4.897 4.527 -0.000 0.000 0.355 56 F C 0.533 176.333 175.800 -0.000 0.000 1.123 56 F CA -0.993 57.007 58.000 -0.000 0.000 1.021 56 F CB 1.360 40.360 39.000 -0.000 0.000 1.160 56 F HN -0.186 nan 8.300 nan 0.000 0.451 57 E N 2.657 122.918 120.200 0.101 0.000 2.502 57 E HA -0.016 4.333 4.350 -0.000 0.000 0.261 57 E C -0.390 176.272 176.600 0.103 0.000 0.974 57 E CA -0.408 56.035 56.400 0.070 0.000 0.936 57 E CB 0.611 30.330 29.700 0.031 0.000 0.926 57 E HN 0.547 nan 8.360 nan 0.000 0.459 58 E N 3.251 123.493 120.200 0.070 0.000 2.436 58 E HA 0.062 4.412 4.350 -0.000 0.000 0.262 58 E C 0.259 176.890 176.600 0.052 0.000 1.063 58 E CA 0.257 56.691 56.400 0.057 0.000 0.944 58 E CB 0.361 30.083 29.700 0.037 0.000 0.950 58 E HN 0.456 nan 8.360 nan 0.000 0.444 59 I N -1.475 119.122 120.570 0.044 0.000 2.693 59 I HA 0.516 4.686 4.170 -0.000 0.000 0.303 59 I C -2.358 173.772 176.117 0.022 0.000 1.025 59 I CA -2.848 58.473 61.300 0.035 0.000 1.086 59 I CB 1.702 39.725 38.000 0.039 0.000 1.268 59 I HN 0.239 nan 8.210 nan 0.000 0.440 60 P HA -0.001 nan 4.420 nan 0.000 0.255 60 P C -0.463 176.842 177.300 0.009 0.000 1.161 60 P CA 0.498 63.605 63.100 0.012 0.000 0.768 60 P CB 0.104 31.810 31.700 0.011 0.000 0.746 61 E N 2.811 123.016 120.200 0.008 0.000 2.888 61 E HA -0.048 4.302 4.350 -0.000 0.000 0.271 61 E C 0.328 176.930 176.600 0.003 0.000 1.527 61 E CA 0.149 56.552 56.400 0.005 0.000 1.700 61 E CB -0.095 29.608 29.700 0.005 0.000 1.410 61 E HN 0.612 nan 8.360 nan 0.000 0.445 64 L N 0.000 121.222 121.223 -0.002 0.000 2.949 64 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 64 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 64 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502