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 2l6e_1_B DATA FIRST_RESID 1 DATA SEQUENCE ITFXDLLXYY GKKK 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 1 I HA 0.000 4.176 4.170 0.009 0.000 0.288 1 I C 0.000 176.138 176.117 0.036 0.000 1.063 1 I CA 0.000 61.309 61.300 0.016 0.000 1.566 1 I CB 0.000 38.003 38.000 0.005 0.000 1.214 2 T N 0.191 114.776 114.554 0.051 0.000 2.876 2 T HA 0.363 4.768 4.350 0.092 0.000 0.277 2 T C -0.578 174.207 174.700 0.141 0.000 0.997 2 T CA -1.809 60.347 62.100 0.092 0.000 0.966 2 T CB 1.973 70.895 68.868 0.089 0.000 1.312 2 T HN 0.134 8.839 8.240 0.040 -0.441 0.598 6 L N 1.660 122.883 121.223 -0.001 0.000 2.017 6 L HA -0.117 4.310 4.340 0.145 0.000 0.208 6 L C 0.183 177.118 176.870 0.108 0.000 1.073 6 L CA 2.283 57.169 54.840 0.076 0.000 0.745 6 L CB 0.433 42.530 42.059 0.064 0.000 0.894 6 L HN -0.178 7.955 8.230 -0.019 0.085 0.432 10 Y N -0.555 119.692 120.300 -0.089 0.000 2.263 10 Y HA -0.316 4.046 4.550 -0.313 0.000 0.292 10 Y C 1.827 177.638 175.900 -0.149 0.000 1.130 10 Y CA 2.534 60.538 58.100 -0.160 0.000 1.179 10 Y CB 0.805 39.251 38.460 -0.025 0.000 0.998 10 Y HN -0.391 8.110 8.280 0.368 0.000 0.532 11 G N -2.658 106.166 108.800 0.040 0.000 2.396 11 G HA2 -0.081 3.884 3.960 0.008 0.000 0.214 11 G HA3 -0.081 3.879 3.960 0.001 0.000 0.214 11 G C -0.305 174.567 174.900 -0.047 0.000 1.166 11 G CA 0.691 45.789 45.100 -0.003 0.000 0.793 11 G HN 0.139 8.472 8.290 0.072 0.000 0.533 12 K N -1.349 119.011 120.400 -0.067 0.000 1.995 12 K HA 0.299 4.578 4.320 -0.069 0.000 0.244 12 K C -1.499 175.028 176.600 -0.121 0.000 1.045 12 K CA -1.223 55.020 56.287 -0.073 0.000 0.905 12 K CB 1.667 34.143 32.500 -0.040 0.000 1.543 12 K HN -0.457 7.758 8.250 -0.058 0.000 0.609 13 K N -1.239 119.110 120.400 -0.084 0.000 3.054 13 K HA 0.113 4.359 4.320 -0.124 0.000 0.203 13 K C -1.306 175.277 176.600 -0.028 0.000 1.126 13 K CA -0.364 55.872 56.287 -0.086 0.000 1.023 13 K CB 0.649 33.091 32.500 -0.098 0.000 0.722 13 K HN 0.106 8.322 8.250 -0.057 0.000 0.441 14 K N 0.000 120.395 120.400 -0.008 0.000 2.780 14 K HA 0.000 4.332 4.320 0.020 0.000 0.191 14 K CA 0.000 56.291 56.287 0.007 0.000 0.838 14 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 14 K HN 0.000 8.242 8.250 -0.014 0.000 0.543