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 1bbr_1_J DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 59.025 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 1.375 110.183 108.800 0.014 0.000 2.175 2 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.265 2 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.265 2 G C -0.352 174.560 174.900 0.021 0.000 0.979 2 G CA 0.783 45.892 45.100 0.014 0.000 0.663 2 G HN 1.477 nan 8.290 nan 0.000 0.533 3 L N 0.793 122.033 121.223 0.028 0.000 2.324 3 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 3 L C 0.747 177.650 176.870 0.055 0.000 1.012 3 L CA -0.929 53.934 54.840 0.040 0.000 0.859 3 L CB 1.247 43.324 42.059 0.031 0.000 1.224 3 L HN 0.065 nan 8.230 nan 0.000 0.429 4 R N 3.396 123.947 120.500 0.085 0.000 2.347 4 R HA 0.151 4.491 4.340 -0.000 0.000 0.304 4 R C -1.624 174.740 176.300 0.107 0.000 1.072 4 R CA -1.558 54.616 56.100 0.123 0.000 0.980 4 R CB 0.544 30.981 30.300 0.228 0.000 0.986 4 R HN 0.283 nan 8.270 nan 0.000 0.448 5 P HA -0.215 nan 4.420 nan 0.000 0.216 5 P C 0.932 178.214 177.300 -0.029 0.000 1.157 5 P CA 1.098 64.207 63.100 0.016 0.000 0.880 5 P CB 0.196 31.900 31.700 0.006 0.000 0.791 6 L N -3.366 117.811 121.223 -0.075 0.000 2.291 6 L HA -0.028 4.312 4.340 -0.000 0.000 0.214 6 L C 1.767 178.297 176.870 -0.567 0.000 1.120 6 L CA 1.679 56.313 54.840 -0.343 0.000 0.799 6 L CB -1.053 40.771 42.059 -0.391 0.000 0.925 6 L HN -0.070 nan 8.230 nan 0.000 0.446 7 F N -1.331 118.619 119.950 -0.000 0.000 2.480 7 F HA 0.115 4.642 4.527 -0.000 0.000 0.258 7 F C 2.254 178.054 175.800 -0.000 0.000 0.941 7 F CA 0.011 58.011 58.000 -0.000 0.000 1.085 7 F CB -0.611 38.389 39.000 -0.000 0.000 1.222 7 F HN -0.214 nan 8.300 nan 0.000 0.724 8 E N 0.841 121.163 120.200 0.202 0.000 2.106 8 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 8 E C 1.823 178.461 176.600 0.062 0.000 0.984 8 E CA 1.207 57.671 56.400 0.107 0.000 0.806 8 E CB -0.244 29.505 29.700 0.082 0.000 0.750 8 E HN 0.253 nan 8.360 nan 0.000 0.458 9 K N 0.246 120.677 120.400 0.051 0.000 2.148 9 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 9 K C 1.662 178.267 176.600 0.009 0.000 1.050 9 K CA 0.907 57.208 56.287 0.024 0.000 0.942 9 K CB 0.027 32.538 32.500 0.018 0.000 0.724 9 K HN -0.082 nan 8.250 nan 0.000 0.446 10 K N 0.647 121.048 120.400 0.001 0.000 2.404 10 K HA -0.004 4.316 4.320 -0.000 0.000 0.194 10 K C -0.290 176.310 176.600 0.001 0.000 1.023 10 K CA 0.141 56.417 56.287 -0.018 0.000 1.094 10 K CB 0.539 32.999 32.500 -0.067 0.000 0.841 10 K HN 0.033 nan 8.250 nan 0.000 0.523 11 Q N -1.236 118.579 119.800 0.026 0.000 2.481 11 Q HA -0.170 4.170 4.340 -0.000 0.000 0.272 11 Q C -0.769 175.260 176.000 0.048 0.000 1.157 11 Q CA 0.686 56.511 55.803 0.035 0.000 0.935 11 Q CB -3.010 25.741 28.738 0.022 0.000 1.338 11 Q HN 0.088 nan 8.270 nan 0.000 0.494 12 V N 0.997 120.956 119.914 0.074 0.000 2.417 12 V HA 0.269 4.389 4.120 -0.000 0.000 0.291 12 V C 0.899 177.139 176.094 0.242 0.000 1.024 12 V CA -0.658 61.706 62.300 0.108 0.000 0.861 12 V CB 1.985 33.828 31.823 0.033 0.000 0.985 12 V HN 0.211 nan 8.190 nan 0.000 0.436 13 Q N 1.797 121.708 119.800 0.184 0.000 2.247 13 Q HA 0.574 4.914 4.340 -0.000 0.000 0.184 13 Q C 1.174 177.290 176.000 0.193 0.000 1.067 13 Q CA 0.423 56.316 55.803 0.149 0.000 1.115 13 Q CB 1.019 29.798 28.738 0.068 0.000 1.147 13 Q HN 1.058 nan 8.270 nan 0.000 0.599 14 G N -0.948 107.849 108.800 -0.004 0.000 2.797 14 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.195 14 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.195 14 G C 0.150 175.048 174.900 -0.003 0.000 1.026 14 G CA 0.010 45.107 45.100 -0.004 0.000 0.759 14 G HN 0.470 nan 8.290 nan 0.000 0.475 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535