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 3dux_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 0.000 174.997 174.990 0.012 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 1.224 110.032 108.800 0.014 0.000 2.162 2 G HA2 -0.185 3.777 3.960 0.004 0.000 0.260 2 G HA3 -0.185 3.777 3.960 0.004 0.000 0.260 2 G C -0.354 174.558 174.900 0.020 0.000 0.976 2 G CA 0.660 45.768 45.100 0.013 0.000 0.655 2 G HN 1.408 nan 8.290 nan 0.000 0.533 3 L N 0.946 122.185 121.223 0.027 0.000 2.276 3 L HA 0.519 4.862 4.340 0.004 0.000 0.286 3 L C 0.802 177.705 176.870 0.055 0.000 1.024 3 L CA -0.902 53.961 54.840 0.039 0.000 0.826 3 L CB 1.215 43.293 42.059 0.031 0.000 1.211 3 L HN 0.075 nan 8.230 nan 0.000 0.422 4 R N 3.687 124.240 120.500 0.088 0.000 2.340 4 R HA 0.200 4.542 4.340 0.004 0.000 0.300 4 R C -1.609 174.755 176.300 0.107 0.000 1.069 4 R CA -1.619 54.553 56.100 0.121 0.000 0.984 4 R CB 0.715 31.142 30.300 0.213 0.000 1.003 4 R HN 0.288 nan 8.270 nan 0.000 0.459 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.672 177.959 177.300 -0.022 0.000 1.150 5 P CA 1.084 64.197 63.100 0.021 0.000 0.843 5 P CB 0.257 31.965 31.700 0.012 0.000 0.787 6 L N -3.738 117.459 121.223 -0.043 0.000 2.592 6 L HA 0.210 4.553 4.340 0.004 0.000 0.227 6 L C 1.153 177.654 176.870 -0.615 0.000 1.127 6 L CA 0.889 55.546 54.840 -0.305 0.000 0.884 6 L CB -0.991 40.844 42.059 -0.373 0.000 1.065 6 L HN -0.091 nan 8.230 nan 0.000 0.457 7 F N -1.289 118.661 119.950 -0.000 0.000 1.963 7 F HA 0.137 4.664 4.527 -0.000 0.000 0.218 7 F C 2.062 177.862 175.800 -0.000 0.000 1.249 7 F CA -0.276 57.724 58.000 -0.000 0.000 1.294 7 F CB -0.226 38.774 39.000 -0.000 0.000 1.877 7 F HN -0.249 nan 8.300 nan 0.000 0.210 8 E N 0.975 121.299 120.200 0.207 0.000 2.130 8 E HA -0.209 4.144 4.350 0.004 0.000 0.196 8 E C 1.682 178.319 176.600 0.062 0.000 0.998 8 E CA 1.680 58.142 56.400 0.105 0.000 0.806 8 E CB -0.255 29.492 29.700 0.078 0.000 0.738 8 E HN 0.250 nan 8.360 nan 0.000 0.459 9 K N 0.025 120.455 120.400 0.050 0.000 2.283 9 K HA -0.029 4.293 4.320 0.004 0.000 0.202 9 K C 1.231 177.835 176.600 0.005 0.000 1.048 9 K CA 0.863 57.163 56.287 0.022 0.000 0.948 9 K CB 0.162 32.671 32.500 0.015 0.000 0.742 9 K HN -0.030 nan 8.250 nan 0.000 0.458 10 K N -0.352 120.046 120.400 -0.004 0.000 2.373 10 K HA 0.136 4.459 4.320 0.004 0.000 0.202 10 K C 0.059 176.655 176.600 -0.005 0.000 1.025 10 K CA -0.005 56.269 56.287 -0.022 0.000 1.115 10 K CB 0.959 33.419 32.500 -0.068 0.000 0.858 10 K HN -0.120 nan 8.250 nan 0.000 0.525 11 S N 1.213 116.925 115.700 0.020 0.000 3.614 11 S HA -0.147 4.325 4.470 0.004 0.000 0.360 11 S C -0.198 174.426 174.600 0.040 0.000 1.023 11 S CA 0.290 58.509 58.200 0.032 0.000 1.114 11 S CB -1.182 62.030 63.200 0.019 0.000 0.907 11 S HN 0.265 nan 8.310 nan 0.000 0.470 12 L N 1.225 122.482 121.223 0.057 0.000 2.325 12 L HA 0.578 4.921 4.340 0.004 0.000 0.278 12 L C 0.766 177.783 176.870 0.246 0.000 1.023 12 L CA -0.757 54.136 54.840 0.089 0.000 0.811 12 L CB 1.443 43.487 42.059 -0.024 0.000 1.249 12 L HN 0.330 nan 8.230 nan 0.000 0.431 13 E N 1.564 121.899 120.200 0.225 0.000 2.601 13 E HA 0.580 4.933 4.350 0.004 0.000 0.250 13 E C -1.092 175.657 176.600 0.248 0.000 1.099 13 E CA -0.876 55.645 56.400 0.203 0.000 0.968 13 E CB 1.974 31.725 29.700 0.086 0.000 1.290 13 E HN 0.193 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494