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 1a3e_1_I DATA FIRST_RESID 9 DATA SEQUENCE GDFEEIPEEY L 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 9 G C 0.000 174.938 174.900 0.063 0.000 0.946 9 G CA 0.000 45.133 45.100 0.056 0.000 0.502 10 D N 1.362 121.798 120.400 0.059 0.000 2.569 10 D HA -0.214 4.428 4.640 0.003 0.000 0.191 10 D C 0.671 176.915 176.300 -0.093 0.000 1.042 10 D CA 1.393 55.388 54.000 -0.007 0.000 0.873 10 D CB -0.679 40.159 40.800 0.064 0.000 0.946 10 D HN 0.299 nan 8.370 nan 0.000 0.467 11 F N 1.128 121.080 119.950 0.003 0.000 2.404 11 F HA 0.235 4.763 4.527 0.003 0.000 0.345 11 F C 1.102 176.906 175.800 0.006 0.000 1.110 11 F CA -0.934 57.068 58.000 0.003 0.000 1.130 11 F CB 0.937 39.939 39.000 0.003 0.000 1.129 11 F HN -0.109 nan 8.300 nan 0.000 0.500 12 E N 2.645 122.925 120.200 0.134 0.000 2.398 12 E HA -0.000 4.352 4.350 0.003 0.000 0.263 12 E C -0.345 176.330 176.600 0.125 0.000 1.046 12 E CA -0.674 55.783 56.400 0.094 0.000 0.908 12 E CB 0.609 30.342 29.700 0.054 0.000 0.963 12 E HN 0.401 nan 8.360 nan 0.000 0.431 13 E N 2.806 123.059 120.200 0.089 0.000 2.373 13 E HA 0.068 4.420 4.350 0.003 0.000 0.267 13 E C 0.026 176.677 176.600 0.084 0.000 1.032 13 E CA -0.200 56.249 56.400 0.082 0.000 0.889 13 E CB 0.533 30.270 29.700 0.061 0.000 0.984 13 E HN 0.367 nan 8.360 nan 0.000 0.425 14 I N 4.277 124.901 120.570 0.091 0.000 2.581 14 I HA 0.158 4.329 4.170 0.003 0.000 0.288 14 I C -1.797 174.401 176.117 0.135 0.000 1.047 14 I CA -2.693 58.677 61.300 0.118 0.000 1.374 14 I CB -0.451 37.628 38.000 0.131 0.000 1.423 14 I HN 0.161 nan 8.210 nan 0.000 0.549 15 P HA 0.067 nan 4.420 nan 0.000 0.264 15 P C 0.883 178.223 177.300 0.066 0.000 1.179 15 P CA 0.263 63.433 63.100 0.117 0.000 0.763 15 P CB 0.274 32.066 31.700 0.153 0.000 0.806 16 E N 2.187 122.382 120.200 -0.007 0.000 2.209 16 E HA -0.269 4.083 4.350 0.003 0.000 0.196 16 E C 1.566 178.090 176.600 -0.128 0.000 0.993 16 E CA 1.913 58.288 56.400 -0.041 0.000 0.819 16 E CB -1.026 nan 29.700 nan 0.000 0.745 16 E HN 0.694 nan 8.360 nan 0.000 0.477 17 E N -0.264 119.767 120.200 -0.281 0.000 2.065 17 E HA -0.199 4.153 4.350 0.003 0.000 0.201 17 E C 1.909 178.258 176.600 -0.418 0.000 1.016 17 E CA 2.079 58.199 56.400 -0.467 0.000 0.818 17 E CB -0.509 28.663 29.700 -0.881 0.000 0.749 17 E HN 0.868 nan 8.360 nan 0.000 0.453 18 Y N -0.948 119.351 120.300 -0.002 0.000 2.397 18 Y HA 0.372 4.922 4.550 0.001 0.000 0.292 18 Y C 1.130 177.025 175.900 -0.007 0.000 1.115 18 Y CA 0.551 58.648 58.100 -0.005 0.000 1.208 18 Y CB -0.246 38.211 38.460 -0.005 0.000 1.046 18 Y HN 0.064 nan 8.280 nan 0.000 0.552 19 L N 0.000 121.301 121.223 0.129 0.000 0.000 19 L HA 0.000 4.342 4.340 0.003 0.000 0.000 19 L CA 0.000 54.883 54.840 0.072 0.000 0.000 19 L CB 0.000 42.103 42.059 0.074 0.000 0.000 19 L HN 0.000 nan 8.230 nan 0.000 0.000