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 2afq_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.155 109.962 108.800 0.012 0.000 2.189 2 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.267 2 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.267 2 G C -0.270 174.642 174.900 0.019 0.000 0.975 2 G CA 0.725 45.832 45.100 0.011 0.000 0.644 2 G HN 1.402 nan 8.290 nan 0.000 0.537 3 L N 1.149 122.388 121.223 0.027 0.000 2.295 3 L HA 0.460 4.798 4.340 -0.003 0.000 0.281 3 L C 0.848 177.752 176.870 0.056 0.000 1.018 3 L CA -0.915 53.949 54.840 0.039 0.000 0.841 3 L CB 1.125 43.203 42.059 0.031 0.000 1.218 3 L HN 0.079 nan 8.230 nan 0.000 0.424 4 R N 3.689 124.242 120.500 0.087 0.000 2.449 4 R HA 0.092 4.431 4.340 -0.003 0.000 0.296 4 R C -1.550 174.822 176.300 0.122 0.000 1.047 4 R CA -1.470 54.709 56.100 0.132 0.000 1.018 4 R CB 0.527 30.964 30.300 0.229 0.000 0.962 4 R HN 0.306 nan 8.270 nan 0.000 0.428 5 P HA -0.179 nan 4.420 nan 0.000 0.216 5 P C 0.620 177.917 177.300 -0.006 0.000 1.150 5 P CA 1.362 64.483 63.100 0.034 0.000 0.843 5 P CB 0.221 31.936 31.700 0.024 0.000 0.787 6 L N -4.140 117.074 121.223 -0.015 0.000 2.592 6 L HA 0.127 4.466 4.340 -0.003 0.000 0.227 6 L C 1.146 177.663 176.870 -0.589 0.000 1.127 6 L CA 0.394 55.080 54.840 -0.256 0.000 0.884 6 L CB -0.205 41.676 42.059 -0.297 0.000 1.065 6 L HN -0.021 nan 8.230 nan 0.000 0.457 7 F N -0.750 119.200 119.950 -0.000 0.000 1.996 7 F HA 0.133 4.660 4.527 -0.000 0.000 0.222 7 F C 2.105 177.905 175.800 -0.000 0.000 1.203 7 F CA -0.328 57.672 58.000 -0.000 0.000 1.296 7 F CB -0.259 38.741 39.000 -0.000 0.000 1.782 7 F HN -0.307 nan 8.300 nan 0.000 0.334 8 E N 1.181 121.514 120.200 0.222 0.000 2.086 8 E HA -0.212 4.136 4.350 -0.003 0.000 0.200 8 E C 1.572 178.210 176.600 0.063 0.000 1.012 8 E CA 1.714 58.181 56.400 0.111 0.000 0.812 8 E CB -0.345 29.406 29.700 0.084 0.000 0.743 8 E HN 0.249 nan 8.360 nan 0.000 0.453 9 K N 0.093 120.524 120.400 0.052 0.000 2.574 9 K HA -0.041 4.277 4.320 -0.003 0.000 0.193 9 K C 0.664 177.265 176.600 0.002 0.000 1.035 9 K CA 0.685 56.985 56.287 0.022 0.000 0.982 9 K CB 0.150 32.661 32.500 0.018 0.000 0.795 9 K HN 0.027 nan 8.250 nan 0.000 0.491 10 K N -0.371 120.026 120.400 -0.005 0.000 2.564 10 K HA 0.132 4.450 4.320 -0.003 0.000 0.201 10 K C -0.406 176.186 176.600 -0.014 0.000 1.086 10 K CA -0.010 56.261 56.287 -0.027 0.000 1.062 10 K CB 1.228 33.685 32.500 -0.071 0.000 0.849 10 K HN -0.137 nan 8.250 nan 0.000 0.529 11 S N 1.262 116.970 115.700 0.013 0.000 3.581 11 S HA -0.158 4.311 4.470 -0.003 0.000 0.354 11 S C -0.181 174.439 174.600 0.033 0.000 1.059 11 S CA 0.642 58.857 58.200 0.025 0.000 1.060 11 S CB -1.332 61.876 63.200 0.013 0.000 0.908 11 S HN 0.332 nan 8.310 nan 0.000 0.475 12 L N 0.431 121.686 121.223 0.053 0.000 2.346 12 L HA 0.593 4.931 4.340 -0.003 0.000 0.274 12 L C 0.714 177.729 176.870 0.242 0.000 1.007 12 L CA -0.808 54.080 54.840 0.079 0.000 0.818 12 L CB 1.543 43.577 42.059 -0.043 0.000 1.284 12 L HN 0.193 nan 8.230 nan 0.000 0.424 13 E N 2.864 123.202 120.200 0.231 0.000 2.819 13 E HA 0.793 5.141 4.350 -0.003 0.000 0.241 13 E C -0.727 176.041 176.600 0.280 0.000 0.987 13 E CA -0.791 55.745 56.400 0.226 0.000 1.024 13 E CB 2.501 32.259 29.700 0.096 0.000 1.448 13 E HN 0.549 nan 8.360 nan 0.000 0.484 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 14 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494