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 2fka_1_B DATA FIRST_RESID 205 DATA SEQUENCE VDDLLDSLGF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 205 V C 0.000 176.114 176.094 0.033 0.000 1.182 205 V CA 0.000 62.316 62.300 0.027 0.000 1.235 205 V CB 0.000 31.838 31.823 0.025 0.000 1.184 206 D N 1.609 122.026 120.400 0.028 0.000 2.182 206 D HA -0.170 4.470 4.640 0.000 0.000 0.201 206 D C 1.506 177.822 176.300 0.026 0.000 0.986 206 D CA 1.799 55.817 54.000 0.030 0.000 0.847 206 D CB -0.034 40.779 40.800 0.022 0.000 0.942 206 D HN 0.519 nan 8.370 nan 0.000 0.467 207 D N -0.331 120.080 120.400 0.018 0.000 2.183 207 D HA -0.083 4.557 4.640 0.000 0.000 0.203 207 D C 2.048 178.354 176.300 0.009 0.000 0.969 207 D CA 0.254 54.261 54.000 0.011 0.000 0.842 207 D CB -0.125 40.678 40.800 0.006 0.000 0.957 207 D HN 0.166 nan 8.370 nan 0.000 0.484 208 L N 0.847 122.081 121.223 0.017 0.000 2.005 208 L HA -0.083 4.257 4.340 0.000 0.000 0.207 208 L C 2.252 179.136 176.870 0.024 0.000 1.072 208 L CA 1.360 56.210 54.840 0.017 0.000 0.744 208 L CB -0.740 41.338 42.059 0.032 0.000 0.895 208 L HN -0.051 nan 8.230 nan 0.000 0.433 209 L N -0.317 120.947 121.223 0.068 0.000 2.013 209 L HA -0.276 4.064 4.340 0.000 0.000 0.212 209 L C 2.344 179.247 176.870 0.056 0.000 1.073 209 L CA 1.667 56.583 54.840 0.126 0.000 0.753 209 L CB -0.979 41.167 42.059 0.145 0.000 0.890 209 L HN 0.356 nan 8.230 nan 0.000 0.432 210 D N -0.920 119.498 120.400 0.030 0.000 2.117 210 D HA -0.179 4.461 4.640 0.000 0.000 0.197 210 D C 2.359 178.640 176.300 -0.032 0.000 0.987 210 D CA 1.615 55.618 54.000 0.006 0.000 0.829 210 D CB -0.072 40.733 40.800 0.008 0.000 0.961 210 D HN 0.170 nan 8.370 nan 0.000 0.460 211 S N -0.063 115.613 115.700 -0.040 0.000 2.382 211 S HA -0.048 4.422 4.470 0.000 0.000 0.228 211 S C 2.007 176.537 174.600 -0.117 0.000 1.027 211 S CA 0.483 58.647 58.200 -0.061 0.000 0.991 211 S CB -0.130 63.043 63.200 -0.045 0.000 0.823 211 S HN 0.175 nan 8.310 nan 0.000 0.469 212 L N 0.394 121.508 121.223 -0.181 0.000 2.478 212 L HA 0.212 4.552 4.340 0.000 0.000 0.223 212 L C 1.720 178.306 176.870 -0.473 0.000 1.140 212 L CA 0.549 55.168 54.840 -0.369 0.000 0.842 212 L CB -0.453 41.274 42.059 -0.552 0.000 0.953 212 L HN 0.569 nan 8.230 nan 0.000 0.452 213 G N -0.849 107.789 108.800 -0.271 0.000 2.132 213 G HA2 -0.258 3.702 3.960 0.000 0.000 0.234 213 G HA3 -0.258 3.702 3.960 0.000 0.000 0.234 213 G C 0.041 174.915 174.900 -0.043 0.000 0.989 213 G CA -0.390 44.613 45.100 -0.163 0.000 0.676 213 G HN 0.079 nan 8.290 nan 0.000 0.522 214 F N 0.000 119.950 119.950 -0.000 0.000 2.286 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 214 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 214 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574