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 3dt0_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.999 174.990 0.016 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 0.728 109.539 108.800 0.018 0.000 2.184 2 G HA2 -0.195 3.768 3.960 0.004 0.000 0.264 2 G HA3 -0.195 3.768 3.960 0.004 0.000 0.264 2 G C -0.302 174.615 174.900 0.029 0.000 0.975 2 G CA 0.639 45.750 45.100 0.019 0.000 0.642 2 G HN 1.384 nan 8.290 nan 0.000 0.536 3 L N 1.345 122.588 121.223 0.034 0.000 2.301 3 L HA 0.461 4.803 4.340 0.004 0.000 0.278 3 L C 0.802 177.709 176.870 0.062 0.000 1.022 3 L CA -0.905 53.963 54.840 0.046 0.000 0.854 3 L CB 1.025 43.106 42.059 0.038 0.000 1.226 3 L HN 0.096 nan 8.230 nan 0.000 0.429 4 R N 3.531 124.087 120.500 0.093 0.000 2.401 4 R HA 0.110 4.453 4.340 0.004 0.000 0.299 4 R C -1.522 174.848 176.300 0.116 0.000 1.064 4 R CA -1.505 54.672 56.100 0.127 0.000 1.000 4 R CB 0.372 30.800 30.300 0.213 0.000 0.973 4 R HN 0.279 nan 8.270 nan 0.000 0.438 5 P HA -0.203 nan 4.420 nan 0.000 0.216 5 P C 0.591 177.887 177.300 -0.007 0.000 1.154 5 P CA 1.221 64.339 63.100 0.030 0.000 0.865 5 P CB 0.230 31.941 31.700 0.018 0.000 0.789 6 L N -3.901 117.306 121.223 -0.027 0.000 2.628 6 L HA 0.220 4.562 4.340 0.004 0.000 0.229 6 L C 1.104 177.641 176.870 -0.556 0.000 1.137 6 L CA 0.816 55.502 54.840 -0.256 0.000 0.909 6 L CB -1.006 40.870 42.059 -0.304 0.000 1.137 6 L HN -0.090 nan 8.230 nan 0.000 0.470 7 F N -1.262 118.691 119.950 0.004 0.000 1.963 7 F HA 0.148 4.675 4.527 0.000 0.000 0.218 7 F C 2.061 177.865 175.800 0.006 0.000 1.249 7 F CA -0.273 57.730 58.000 0.005 0.000 1.294 7 F CB -0.223 38.781 39.000 0.006 0.000 1.877 7 F HN -0.240 nan 8.300 nan 0.000 0.210 8 E N 1.257 121.591 120.200 0.223 0.000 2.086 8 E HA -0.204 4.149 4.350 0.004 0.000 0.200 8 E C 1.670 178.314 176.600 0.072 0.000 1.012 8 E CA 1.782 58.254 56.400 0.119 0.000 0.812 8 E CB -0.309 29.445 29.700 0.091 0.000 0.743 8 E HN 0.247 nan 8.360 nan 0.000 0.453 9 K N 0.278 120.713 120.400 0.059 0.000 2.442 9 K HA -0.090 4.233 4.320 0.004 0.000 0.198 9 K C 1.064 177.671 176.600 0.012 0.000 1.044 9 K CA 0.928 57.232 56.287 0.029 0.000 0.948 9 K CB 0.032 32.544 32.500 0.021 0.000 0.762 9 K HN 0.133 nan 8.250 nan 0.000 0.472 10 K N -0.265 120.139 120.400 0.007 0.000 2.402 10 K HA 0.164 4.486 4.320 0.004 0.000 0.204 10 K C 0.089 176.691 176.600 0.004 0.000 1.056 10 K CA -0.051 56.229 56.287 -0.011 0.000 1.069 10 K CB 0.959 33.428 32.500 -0.052 0.000 0.888 10 K HN -0.171 nan 8.250 nan 0.000 0.546 11 S N 1.022 116.740 115.700 0.030 0.000 3.561 11 S HA -0.138 4.335 4.470 0.004 0.000 0.318 11 S C 0.070 174.701 174.600 0.052 0.000 1.181 11 S CA 0.423 58.648 58.200 0.042 0.000 0.916 11 S CB -1.345 61.871 63.200 0.027 0.000 0.966 11 S HN 0.321 nan 8.310 nan 0.000 0.550 12 L N 1.194 122.452 121.223 0.058 0.000 2.375 12 L HA 0.474 4.816 4.340 0.004 0.000 0.271 12 L C 0.954 177.979 176.870 0.259 0.000 1.107 12 L CA -0.172 54.722 54.840 0.090 0.000 0.806 12 L CB 0.838 42.869 42.059 -0.046 0.000 1.146 12 L HN 0.486 nan 8.230 nan 0.000 0.447 13 E N 0.808 121.167 120.200 0.264 0.000 2.524 13 E HA 0.671 5.024 4.350 0.004 0.000 0.219 13 E C -1.443 175.305 176.600 0.247 0.000 0.776 13 E CA -0.713 55.839 56.400 0.252 0.000 0.944 13 E CB 1.481 31.240 29.700 0.099 0.000 1.719 13 E HN 0.303 nan 8.360 nan 0.000 0.384 14 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758