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 1o2g_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 3.693 112.501 108.800 0.013 0.000 2.205 2 G HA2 -0.304 3.663 3.960 0.011 0.000 0.269 2 G HA3 -0.304 3.662 3.960 0.009 0.000 0.269 2 G C -1.632 173.281 174.900 0.022 0.000 0.977 2 G CA 0.699 45.807 45.100 0.013 0.000 0.652 2 G HN 0.393 8.691 8.290 0.013 0.000 0.539 3 L N 1.119 122.359 121.223 0.028 0.000 2.277 3 L HA 0.103 4.469 4.340 0.043 0.000 0.284 3 L C -1.493 175.411 176.870 0.056 0.000 1.028 3 L CA -1.366 53.498 54.840 0.040 0.000 0.835 3 L CB 0.056 42.134 42.059 0.031 0.000 1.215 3 L HN -0.689 7.484 8.230 0.025 0.071 0.425 4 R N 4.520 125.072 120.500 0.087 0.000 2.401 4 R HA 0.049 4.447 4.340 0.097 0.000 0.299 4 R C -1.086 175.280 176.300 0.110 0.000 1.064 4 R CA -1.200 54.977 56.100 0.128 0.000 1.000 4 R CB -0.881 29.559 30.300 0.233 0.000 0.973 4 R HN 0.024 8.638 8.270 0.090 -0.291 0.438 5 P HA -0.199 4.229 4.420 0.014 0.000 0.216 5 P C -0.197 177.086 177.300 -0.028 0.000 1.154 5 P CA 2.431 65.543 63.100 0.019 0.000 0.865 5 P CB -0.016 31.691 31.700 0.012 0.000 0.789 6 L N -8.446 112.745 121.223 -0.053 0.000 2.591 6 L HA 0.022 4.200 4.340 -0.269 0.000 0.228 6 L C -0.705 175.793 176.870 -0.621 0.000 1.133 6 L CA 0.412 55.059 54.840 -0.322 0.000 0.880 6 L CB 0.279 42.099 42.059 -0.398 0.000 1.033 6 L HN -0.335 7.904 8.230 0.038 0.013 0.450 7 F N -3.078 116.872 119.950 -0.000 0.000 1.948 7 F HA -0.175 4.393 4.527 -0.000 -0.041 0.221 7 F C 1.021 176.821 175.800 -0.000 0.000 1.234 7 F CA 2.015 60.015 58.000 -0.000 0.000 1.301 7 F CB 0.606 39.606 39.000 -0.000 0.000 1.848 7 F HN -0.426 7.769 8.300 0.125 0.179 0.260 8 E N 0.383 120.714 120.200 0.219 0.000 2.086 8 E HA -0.373 4.038 4.350 0.101 0.000 0.200 8 E C 2.323 178.960 176.600 0.062 0.000 1.012 8 E CA 3.818 60.283 56.400 0.108 0.000 0.812 8 E CB -0.937 28.811 29.700 0.081 0.000 0.743 8 E HN 0.341 8.874 8.360 0.288 0.000 0.453 9 K N -2.767 117.664 120.400 0.051 0.000 2.280 9 K HA -0.193 4.139 4.320 0.021 0.000 0.202 9 K C 1.319 177.921 176.600 0.003 0.000 1.047 9 K CA 1.989 58.288 56.287 0.021 0.000 0.942 9 K CB -0.322 32.186 32.500 0.014 0.000 0.739 9 K HN -0.294 7.997 8.250 0.069 0.000 0.457 10 K N -3.590 116.807 120.400 -0.005 0.000 2.374 10 K HA 0.125 4.433 4.320 -0.020 0.000 0.202 10 K C -0.426 176.171 176.600 -0.006 0.000 1.040 10 K CA -0.724 55.549 56.287 -0.024 0.000 1.085 10 K CB 0.642 33.101 32.500 -0.069 0.000 0.873 10 K HN -0.380 7.702 8.250 0.006 0.171 0.539 11 S N -1.604 114.108 115.700 0.019 0.000 3.698 11 S HA -0.412 4.084 4.470 0.044 0.000 0.338 11 S C -1.066 173.560 174.600 0.043 0.000 1.089 11 S CA 1.358 59.577 58.200 0.032 0.000 0.991 11 S CB -1.233 61.978 63.200 0.018 0.000 0.909 11 S HN -0.215 7.913 8.310 0.028 0.199 0.485 12 L N -0.653 120.609 121.223 0.064 0.000 2.334 12 L HA 0.210 4.592 4.340 0.069 0.000 0.276 12 L C -0.853 176.165 176.870 0.246 0.000 1.014 12 L CA -0.735 54.161 54.840 0.093 0.000 0.815 12 L CB 1.531 43.578 42.059 -0.019 0.000 1.268 12 L HN -0.213 7.934 8.230 0.067 0.123 0.428 13 E N 1.578 121.911 120.200 0.221 0.000 3.032 13 E HA 0.083 4.541 4.350 0.181 0.000 0.229 13 E C 0.353 177.087 176.600 0.222 0.000 0.857 13 E CA -1.192 55.322 56.400 0.189 0.000 1.257 13 E CB 1.045 30.793 29.700 0.081 0.000 1.676 13 E HN 0.183 8.636 8.360 0.156 0.000 0.480 14 G N -0.897 107.903 108.800 -0.000 0.000 2.720 14 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.207 14 G HA3 -0.228 3.732 3.960 0.001 0.000 0.207 14 G C -1.211 173.689 174.900 0.001 0.000 1.068 14 G CA -0.244 44.856 45.100 0.000 0.000 1.077 14 G HN 0.136 8.426 8.290 -0.000 0.000 0.597 15 R N 0.000 120.500 120.500 0.001 0.000 2.786 15 R HA 0.000 4.341 4.340 0.001 0.000 0.208 15 R CA 0.000 56.100 56.100 0.001 0.000 0.921 15 R CB 0.000 30.300 30.300 0.001 0.000 0.687 15 R HN 0.000 8.270 8.270 0.000 0.000 0.535