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 3d24_1_B DATA FIRST_RESID 205 DATA SEQUENCE RPCSELLKYL TTN 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 205 R HA 0.000 nan 4.340 nan 0.000 0.208 205 R C 0.000 176.306 176.300 0.009 0.000 0.893 205 R CA 0.000 56.104 56.100 0.007 0.000 0.921 205 R CB 0.000 30.304 30.300 0.007 0.000 0.687 206 P HA 0.134 nan 4.420 nan 0.000 0.263 206 P C 0.024 177.333 177.300 0.016 0.000 1.276 206 P CA -0.165 62.942 63.100 0.012 0.000 0.986 206 P CB 0.329 32.035 31.700 0.010 0.000 1.105 207 C N 0.361 119.673 119.300 0.019 0.000 3.823 207 C HA 0.200 4.660 4.460 -0.000 0.000 0.312 207 C C 1.961 176.971 174.990 0.034 0.000 2.628 207 C CA 0.254 59.288 59.018 0.026 0.000 1.581 207 C CB -0.955 26.799 27.740 0.023 0.000 3.295 207 C HN 0.450 nan 8.230 nan 0.000 0.382 208 S N 1.607 117.324 115.700 0.029 0.000 2.368 208 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 208 S C 1.576 176.203 174.600 0.044 0.000 1.030 208 S CA 1.785 60.001 58.200 0.027 0.000 0.999 208 S CB -0.365 62.845 63.200 0.016 0.000 0.844 208 S HN 0.639 nan 8.310 nan 0.000 0.459 209 E N 1.426 121.665 120.200 0.065 0.000 2.058 209 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 209 E C 2.087 178.814 176.600 0.212 0.000 0.997 209 E CA 1.039 57.512 56.400 0.122 0.000 0.801 209 E CB -0.735 29.039 29.700 0.125 0.000 0.746 209 E HN 0.521 nan 8.360 nan 0.000 0.450 210 L N 0.760 122.075 121.223 0.153 0.000 2.017 210 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 210 L C 2.157 179.128 176.870 0.170 0.000 1.073 210 L CA 1.319 56.259 54.840 0.166 0.000 0.745 210 L CB -0.644 41.461 42.059 0.076 0.000 0.894 210 L HN 0.065 nan 8.230 nan 0.000 0.432 211 L N 0.006 121.285 121.223 0.093 0.000 2.081 211 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 211 L C 2.568 179.460 176.870 0.036 0.000 1.080 211 L CA 1.604 56.477 54.840 0.056 0.000 0.754 211 L CB -1.467 40.608 42.059 0.027 0.000 0.893 211 L HN 0.344 nan 8.230 nan 0.000 0.433 212 K N -0.898 119.504 120.400 0.004 0.000 2.113 212 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 212 K C 2.074 178.545 176.600 -0.215 0.000 1.047 212 K CA 1.602 57.803 56.287 -0.144 0.000 0.928 212 K CB -0.763 31.577 32.500 -0.267 0.000 0.716 212 K HN 0.388 nan 8.250 nan 0.000 0.446 213 Y N 0.369 120.669 120.300 -0.000 0.000 2.448 213 Y HA 0.126 4.676 4.550 -0.000 0.000 0.289 213 Y C 2.222 178.122 175.900 -0.000 0.000 1.114 213 Y CA 0.145 58.245 58.100 -0.000 0.000 1.235 213 Y CB -0.260 38.200 38.460 -0.000 0.000 1.045 213 Y HN -0.129 nan 8.280 nan 0.000 0.554 214 L N -0.231 121.079 121.223 0.146 0.000 2.201 214 L HA -0.104 4.235 4.340 -0.000 0.000 0.212 214 L C 1.143 178.040 176.870 0.045 0.000 1.105 214 L CA 1.616 56.505 54.840 0.082 0.000 0.775 214 L CB -0.441 41.655 42.059 0.062 0.000 0.913 214 L HN 0.282 nan 8.230 nan 0.000 0.440 215 T N -3.823 110.746 114.554 0.025 0.000 3.255 215 T HA 0.363 4.712 4.350 -0.000 0.000 0.243 215 T C 0.068 174.761 174.700 -0.012 0.000 1.057 215 T CA -0.506 61.596 62.100 0.004 0.000 1.121 215 T CB 0.426 69.291 68.868 -0.004 0.000 1.104 215 T HN -0.044 nan 8.240 nan 0.000 0.571 216 T N 1.338 115.891 114.554 -0.002 0.000 2.572 216 T HA 0.414 4.764 4.350 -0.000 0.000 0.274 216 T C 0.008 174.712 174.700 0.005 0.000 0.949 216 T CA -0.992 61.100 62.100 -0.014 0.000 1.126 216 T CB 0.706 69.549 68.868 -0.042 0.000 1.478 216 T HN 0.568 nan 8.240 nan 0.000 0.492 217 N N 0.000 118.703 118.700 0.006 0.000 0.000 217 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 217 N CA 0.000 53.058 53.050 0.013 0.000 0.000 217 N CB 0.000 38.494 38.487 0.012 0.000 0.000 217 N HN 0.000 nan 8.380 nan 0.000 0.000