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 1qur_1_L 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 0.000 174.998 174.990 0.013 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 1.051 109.859 108.800 0.014 0.000 2.189 2 G HA2 -0.210 3.753 3.960 0.005 0.000 0.267 2 G HA3 -0.210 3.753 3.960 0.005 0.000 0.267 2 G C -0.272 174.641 174.900 0.022 0.000 0.975 2 G CA 0.774 45.883 45.100 0.014 0.000 0.644 2 G HN 1.379 nan 8.290 nan 0.000 0.537 3 L N 1.005 122.246 121.223 0.029 0.000 2.276 3 L HA 0.481 4.824 4.340 0.005 0.000 0.286 3 L C 0.863 177.768 176.870 0.058 0.000 1.024 3 L CA -0.910 53.955 54.840 0.041 0.000 0.826 3 L CB 1.143 43.222 42.059 0.032 0.000 1.211 3 L HN 0.082 nan 8.230 nan 0.000 0.422 4 R N 3.780 124.336 120.500 0.093 0.000 2.389 4 R HA 0.146 4.489 4.340 0.005 0.000 0.295 4 R C -1.595 174.775 176.300 0.116 0.000 1.075 4 R CA -1.540 54.641 56.100 0.135 0.000 1.005 4 R CB 0.588 31.036 30.300 0.246 0.000 0.987 4 R HN 0.301 nan 8.270 nan 0.000 0.452 5 P HA -0.185 nan 4.420 nan 0.000 0.216 5 P C 0.587 177.871 177.300 -0.028 0.000 1.153 5 P CA 1.173 64.287 63.100 0.023 0.000 0.858 5 P CB 0.248 31.959 31.700 0.018 0.000 0.789 6 L N -3.836 117.353 121.223 -0.056 0.000 2.592 6 L HA 0.185 4.527 4.340 0.005 0.000 0.227 6 L C 1.132 177.590 176.870 -0.687 0.000 1.127 6 L CA 1.020 55.662 54.840 -0.330 0.000 0.884 6 L CB -0.902 40.920 42.059 -0.395 0.000 1.065 6 L HN -0.068 nan 8.230 nan 0.000 0.457 7 F N -1.415 118.535 119.950 -0.000 0.000 1.963 7 F HA 0.144 4.671 4.527 -0.000 0.000 0.218 7 F C 2.067 177.867 175.800 -0.000 0.000 1.249 7 F CA -0.302 57.698 58.000 -0.000 0.000 1.294 7 F CB -0.249 38.751 39.000 -0.000 0.000 1.877 7 F HN -0.261 nan 8.300 nan 0.000 0.210 8 E N 0.948 121.274 120.200 0.210 0.000 2.114 8 E HA -0.232 4.121 4.350 0.005 0.000 0.199 8 E C 1.770 178.406 176.600 0.059 0.000 1.008 8 E CA 1.612 58.076 56.400 0.106 0.000 0.810 8 E CB -0.240 29.510 29.700 0.082 0.000 0.739 8 E HN 0.059 nan 8.360 nan 0.000 0.456 9 K N 0.396 120.824 120.400 0.047 0.000 2.152 9 K HA -0.058 4.265 4.320 0.005 0.000 0.206 9 K C 1.304 177.904 176.600 -0.001 0.000 1.048 9 K CA 1.206 57.504 56.287 0.018 0.000 0.933 9 K CB 0.111 32.618 32.500 0.010 0.000 0.721 9 K HN -0.007 nan 8.250 nan 0.000 0.447 10 K N -0.732 119.659 120.400 -0.015 0.000 2.358 10 K HA 0.133 4.456 4.320 0.005 0.000 0.197 10 K C -0.052 176.538 176.600 -0.017 0.000 1.025 10 K CA 0.242 56.508 56.287 -0.035 0.000 1.104 10 K CB 0.734 33.183 32.500 -0.085 0.000 0.855 10 K HN 0.017 nan 8.250 nan 0.000 0.531 11 S N 1.048 116.754 115.700 0.011 0.000 3.682 11 S HA -0.145 4.327 4.470 0.005 0.000 0.354 11 S C -0.300 174.319 174.600 0.032 0.000 1.034 11 S CA 0.255 58.470 58.200 0.026 0.000 1.084 11 S CB -1.322 61.887 63.200 0.014 0.000 0.903 11 S HN 0.256 nan 8.310 nan 0.000 0.470 12 L N 1.020 122.273 121.223 0.049 0.000 2.342 12 L HA 0.660 5.002 4.340 0.005 0.000 0.271 12 L C 0.654 177.657 176.870 0.222 0.000 1.008 12 L CA -0.881 54.002 54.840 0.072 0.000 0.818 12 L CB 1.703 43.736 42.059 -0.042 0.000 1.296 12 L HN 0.339 nan 8.230 nan 0.000 0.427 13 E N 1.491 121.819 120.200 0.213 0.000 2.518 13 E HA 0.636 4.989 4.350 0.005 0.000 0.248 13 E C -0.436 176.325 176.600 0.269 0.000 1.028 13 E CA -0.977 55.550 56.400 0.213 0.000 0.922 13 E CB 2.408 32.165 29.700 0.095 0.000 1.299 13 E HN 0.480 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.005 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