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 2fmk_1_B DATA FIRST_RESID 200 DATA SEQUENCE ASQDQVDDLL DSLGF 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 200 A HA 0.000 nan 4.320 nan 0.000 0.244 200 A C 0.000 177.576 177.584 -0.013 0.000 1.274 200 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 200 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 201 S N 1.265 116.959 115.700 -0.011 0.000 2.608 201 S HA 0.329 4.802 4.470 0.004 0.000 0.261 201 S C 1.076 175.670 174.600 -0.010 0.000 1.314 201 S CA 0.633 58.827 58.200 -0.009 0.000 0.992 201 S CB 0.950 64.146 63.200 -0.007 0.000 0.935 201 S HN 1.027 nan 8.310 nan 0.000 0.564 202 Q N 0.683 120.479 119.800 -0.006 0.000 2.135 202 Q HA -0.160 4.182 4.340 0.004 0.000 0.204 202 Q C 1.306 177.301 176.000 -0.007 0.000 0.981 202 Q CA 2.333 58.132 55.803 -0.005 0.000 0.856 202 Q CB -0.593 28.145 28.738 -0.000 0.000 0.902 202 Q HN 0.817 nan 8.270 nan 0.000 0.425 203 D N -0.350 120.046 120.400 -0.006 0.000 2.117 203 D HA -0.168 4.474 4.640 0.004 0.000 0.197 203 D C 1.832 178.124 176.300 -0.013 0.000 0.987 203 D CA 1.179 55.175 54.000 -0.007 0.000 0.829 203 D CB -0.142 40.655 40.800 -0.005 0.000 0.961 203 D HN 0.464 nan 8.370 nan 0.000 0.460 204 Q N 0.226 120.017 119.800 -0.015 0.000 2.084 204 Q HA -0.099 4.243 4.340 0.004 0.000 0.202 204 Q C 2.428 178.408 176.000 -0.033 0.000 0.978 204 Q CA 0.825 56.615 55.803 -0.022 0.000 0.844 204 Q CB 0.037 28.763 28.738 -0.020 0.000 0.898 204 Q HN 0.144 nan 8.270 nan 0.000 0.426 205 V N 1.650 121.545 119.914 -0.033 0.000 2.255 205 V HA -0.284 3.839 4.120 0.004 0.000 0.247 205 V C 1.565 177.625 176.094 -0.056 0.000 1.051 205 V CA 2.108 64.380 62.300 -0.047 0.000 1.018 205 V CB -0.581 31.221 31.823 -0.034 0.000 0.641 205 V HN 0.347 nan 8.190 nan 0.000 0.445 206 D N -0.190 120.191 120.400 -0.032 0.000 2.123 206 D HA -0.199 4.444 4.640 0.004 0.000 0.196 206 D C 1.923 178.205 176.300 -0.030 0.000 0.992 206 D CA 1.791 55.779 54.000 -0.021 0.000 0.833 206 D CB -0.394 40.405 40.800 -0.001 0.000 0.954 206 D HN 0.581 nan 8.370 nan 0.000 0.455 207 D N -0.623 119.759 120.400 -0.030 0.000 2.117 207 D HA -0.118 4.524 4.640 0.004 0.000 0.198 207 D C 1.983 178.253 176.300 -0.050 0.000 0.982 207 D CA 0.384 54.366 54.000 -0.030 0.000 0.828 207 D CB -0.035 40.751 40.800 -0.023 0.000 0.967 207 D HN -0.041 nan 8.370 nan 0.000 0.464 208 L N 0.232 121.414 121.223 -0.069 0.000 2.012 208 L HA -0.085 4.258 4.340 0.004 0.000 0.210 208 L C 2.143 178.916 176.870 -0.161 0.000 1.073 208 L CA 1.506 56.287 54.840 -0.099 0.000 0.748 208 L CB -0.458 41.540 42.059 -0.101 0.000 0.891 208 L HN 0.226 nan 8.230 nan 0.000 0.431 209 L N -1.230 119.864 121.223 -0.215 0.000 2.156 209 L HA -0.171 4.171 4.340 0.004 0.000 0.208 209 L C 2.114 178.866 176.870 -0.196 0.000 1.095 209 L CA 0.871 55.470 54.840 -0.403 0.000 0.770 209 L CB -0.730 41.063 42.059 -0.443 0.000 0.914 209 L HN 0.264 nan 8.230 nan 0.000 0.439 210 D N -0.154 120.209 120.400 -0.061 0.000 2.144 210 D HA -0.162 4.481 4.640 0.004 0.000 0.199 210 D C 2.374 178.678 176.300 0.006 0.000 0.984 210 D CA 1.716 55.723 54.000 0.013 0.000 0.834 210 D CB -0.014 40.794 40.800 0.013 0.000 0.955 210 D HN 0.297 nan 8.370 nan 0.000 0.465 211 S N -0.379 115.303 115.700 -0.030 0.000 2.481 211 S HA -0.031 4.442 4.470 0.004 0.000 0.231 211 S C 1.871 176.460 174.600 -0.019 0.000 0.996 211 S CA 0.336 58.523 58.200 -0.021 0.000 0.942 211 S CB -0.325 62.856 63.200 -0.031 0.000 0.768 211 S HN 0.233 nan 8.310 nan 0.000 0.520 212 L N 0.767 121.958 121.223 -0.052 0.000 2.592 212 L HA 0.371 4.713 4.340 0.004 0.000 0.227 212 L C 1.693 178.641 176.870 0.130 0.000 1.127 212 L CA 0.368 55.194 54.840 -0.023 0.000 0.884 212 L CB -0.274 41.681 42.059 -0.175 0.000 1.065 212 L HN 0.584 nan 8.230 nan 0.000 0.457 213 G N -0.953 107.939 108.800 0.154 0.000 2.134 213 G HA2 -0.245 3.717 3.960 0.004 0.000 0.209 213 G HA3 -0.245 3.717 3.960 0.004 0.000 0.209 213 G C 0.086 175.175 174.900 0.315 0.000 0.993 213 G CA -0.585 44.633 45.100 0.198 0.000 0.669 213 G HN 0.034 nan 8.290 nan 0.000 0.519 214 F N 0.000 119.950 119.950 -0.000 0.000 0.000 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 214 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 214 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 214 F HN 0.000 nan 8.300 nan 0.000 0.000