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 2uuf_1_H 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 0.000 176.232 176.300 -0.113 0.000 2.045 55 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 55 D CB 0.000 40.746 40.800 -0.090 0.000 0.688 56 F N 2.760 122.710 119.950 -0.000 0.000 2.443 56 F HA 0.303 4.830 4.527 -0.000 0.000 0.353 56 F C 1.046 176.846 175.800 -0.000 0.000 1.101 56 F CA -0.139 57.861 58.000 -0.000 0.000 1.226 56 F CB 0.803 39.803 39.000 -0.000 0.000 1.140 56 F HN -0.135 nan 8.300 nan 0.000 0.557 57 E N 2.858 123.151 120.200 0.156 0.000 2.384 57 E HA 0.006 4.356 4.350 0.000 0.000 0.266 57 E C -0.393 176.272 176.600 0.109 0.000 1.012 57 E CA -0.376 56.082 56.400 0.098 0.000 0.901 57 E CB 0.521 30.256 29.700 0.059 0.000 0.967 57 E HN 0.598 nan 8.360 nan 0.000 0.435 58 E N 3.081 123.323 120.200 0.071 0.000 2.413 58 E HA 0.070 4.421 4.350 0.000 0.000 0.263 58 E C 0.215 176.840 176.600 0.041 0.000 1.015 58 E CA -0.008 56.423 56.400 0.052 0.000 0.916 58 E CB 0.608 30.329 29.700 0.035 0.000 0.947 58 E HN 0.409 nan 8.360 nan 0.000 0.440 59 I N -0.087 120.501 120.570 0.028 0.000 2.924 59 I HA 0.548 4.718 4.170 0.000 0.000 0.316 59 I C -2.203 173.922 176.117 0.012 0.000 1.014 59 I CA -2.672 58.640 61.300 0.020 0.000 1.106 59 I CB 0.732 38.738 38.000 0.010 0.000 1.311 59 I HN 0.242 nan 8.210 nan 0.000 0.502 60 P HA 0.025 nan 4.420 nan 0.000 0.264 60 P C 0.484 177.785 177.300 0.003 0.000 1.193 60 P CA -0.078 63.025 63.100 0.006 0.000 0.763 60 P CB 0.548 32.251 31.700 0.005 0.000 0.810 61 E N 3.415 123.617 120.200 0.003 0.000 2.187 61 E HA -0.233 4.117 4.350 0.000 0.000 0.199 61 E C 0.334 176.934 176.600 -0.001 0.000 1.004 61 E CA 0.870 57.271 56.400 0.001 0.000 0.813 61 E CB -0.179 29.522 29.700 0.001 0.000 0.736 61 E HN 0.695 nan 8.360 nan 0.000 0.468 64 L N 0.000 121.217 121.223 -0.009 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 -0.011 0.000 0.813 64 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502