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 2rpn_1_B DATA FIRST_RESID -10 DATA SEQUENCE KPKLHSPKPP PTPKTKKA 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 -10 K HA 0.000 4.323 4.320 0.005 0.000 0.191 -10 K C 0.000 176.605 176.600 0.008 0.000 0.988 -10 K CA 0.000 56.290 56.287 0.005 0.000 0.838 -10 K CB 0.000 32.502 32.500 0.003 0.000 1.064 -9 P HA -0.230 4.189 4.420 -0.001 0.000 0.135 -9 P C -0.984 176.316 177.300 0.001 0.000 1.238 -9 P CA 0.623 63.722 63.100 -0.003 0.000 0.946 -9 P CB -1.169 30.528 31.700 -0.004 0.000 1.696 -8 K N -7.401 112.976 120.400 -0.038 0.000 3.014 -8 K HA -0.436 3.866 4.320 -0.030 0.000 0.214 -8 K C 1.177 177.772 176.600 -0.009 0.000 0.905 -8 K CA 1.029 57.300 56.287 -0.026 0.000 0.652 -8 K CB -1.680 30.804 32.500 -0.027 0.000 1.542 -8 K HN 0.192 8.364 8.250 -0.027 0.062 0.496 -7 L N -5.155 115.961 121.223 -0.179 0.000 2.710 -7 L HA -0.404 3.929 4.340 -0.011 0.000 0.233 -7 L C 1.042 177.875 176.870 -0.062 0.000 1.181 -7 L CA 1.293 56.080 54.840 -0.088 0.000 0.812 -7 L CB -1.832 40.155 42.059 -0.119 0.000 0.941 -7 L HN 0.055 7.908 8.230 -0.349 0.168 0.454 -6 H N -4.780 114.290 119.070 -0.000 0.000 2.459 -6 H HA -0.380 4.176 4.556 -0.000 0.000 0.282 -6 H C 0.339 175.667 175.328 -0.000 0.000 1.080 -6 H CA 0.791 56.839 56.048 -0.000 0.000 1.013 -6 H CB -1.534 28.228 29.762 -0.000 0.000 1.274 -6 H HN 0.128 7.907 8.280 -0.703 0.079 0.547 -5 S N -1.334 114.227 115.700 -0.231 0.000 2.796 -5 S HA -0.219 4.186 4.470 -0.109 0.000 0.277 -5 S C -1.019 173.533 174.600 -0.081 0.000 0.872 -5 S CA 0.822 58.956 58.200 -0.111 0.000 1.075 -5 S CB -1.438 61.755 63.200 -0.012 0.000 0.727 -5 S HN 0.222 8.464 8.310 -0.114 0.000 0.480 -4 P HA -0.288 4.034 4.420 -0.165 0.000 0.049 -4 P C 0.113 177.102 177.300 -0.518 0.000 1.072 -4 P CA 0.332 63.210 63.100 -0.369 0.000 1.019 -4 P CB -1.254 30.153 31.700 -0.489 0.000 1.867 -3 K N -6.355 114.017 120.400 -0.047 0.000 2.940 -3 K HA -0.360 3.916 4.320 -0.073 0.000 0.225 -3 K C -1.348 175.177 176.600 -0.126 0.000 0.806 -3 K CA 1.454 57.694 56.287 -0.078 0.000 0.584 -3 K CB -1.705 30.750 32.500 -0.075 0.000 1.367 -3 K HN 0.380 8.604 8.250 -0.043 0.000 0.490 -2 P HA -0.163 4.245 4.420 -0.020 0.000 0.116 -2 P C -1.913 175.368 177.300 -0.032 0.000 1.139 -2 P CA 0.662 63.750 63.100 -0.020 0.000 0.950 -2 P CB -1.170 30.522 31.700 -0.014 0.000 1.607 -1 P HA -0.142 4.273 4.420 -0.008 0.000 0.027 -1 P C -1.394 175.897 177.300 -0.015 0.000 0.971 -1 P CA 0.103 63.197 63.100 -0.010 0.000 1.030 -1 P CB -1.624 30.072 31.700 -0.008 0.000 1.895 0 P HA -0.252 4.163 4.420 -0.008 0.000 0.068 0 P C -1.059 176.235 177.300 -0.010 0.000 1.128 0 P CA 0.522 63.617 63.100 -0.009 0.000 1.007 0 P CB -0.409 31.285 31.700 -0.010 0.000 1.835 1 T N -3.626 110.926 114.554 -0.004 0.000 2.575 1 T HA -0.241 4.106 4.350 -0.005 0.000 0.372 1 T C -1.376 173.321 174.700 -0.006 0.000 0.940 1 T CA 0.909 63.007 62.100 -0.005 0.000 3.729 1 T CB -1.284 67.582 68.868 -0.004 0.000 0.785 1 T HN -0.203 8.035 8.240 -0.003 0.000 0.281 2 P HA -0.242 4.177 4.420 -0.002 0.000 0.022 2 P C -0.463 176.835 177.300 -0.003 0.000 0.927 2 P CA 0.512 63.611 63.100 -0.003 0.000 1.032 2 P CB -0.768 30.930 31.700 -0.003 0.000 1.900 3 K N -6.027 114.372 120.400 -0.002 0.000 3.044 3 K HA -0.398 3.921 4.320 -0.002 0.000 0.195 3 K C 0.616 177.214 176.600 -0.002 0.000 0.941 3 K CA 1.928 58.214 56.287 -0.002 0.000 0.723 3 K CB -1.393 31.106 32.500 -0.003 0.000 1.449 3 K HN 0.138 8.387 8.250 -0.002 0.000 0.535 4 T N -2.166 112.387 114.554 -0.002 0.000 2.948 4 T HA -0.287 4.062 4.350 -0.001 0.000 0.260 4 T C 0.617 175.316 174.700 -0.002 0.000 1.094 4 T CA 1.893 63.992 62.100 -0.001 0.000 1.148 4 T CB -0.401 68.466 68.868 -0.001 0.000 0.793 4 T HN -0.159 8.080 8.240 -0.002 0.000 0.548 5 K N -0.867 119.532 120.400 -0.002 0.000 2.540 5 K HA -0.311 4.008 4.320 -0.002 0.000 0.198 5 K C 1.000 177.600 176.600 -0.001 0.000 1.046 5 K CA 1.551 57.837 56.287 -0.001 0.000 0.930 5 K CB -0.764 31.736 32.500 -0.001 0.000 0.761 5 K HN 0.048 8.297 8.250 -0.002 0.000 0.505 6 K N -3.309 117.090 120.400 -0.002 0.000 3.589 6 K HA -0.364 3.955 4.320 -0.002 0.000 0.212 6 K C -0.628 175.971 176.600 -0.002 0.000 0.916 6 K CA 2.333 58.619 56.287 -0.002 0.000 0.622 6 K CB -1.077 31.422 32.500 -0.002 0.000 1.924 6 K HN -0.155 8.094 8.250 -0.002 0.000 0.533 7 A N 0.000 122.819 122.820 -0.002 0.000 0.000 7 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 7 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 7 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 7 A HN 0.000 nan 8.150 nan 0.000 0.000