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 2flw_1_B DATA FIRST_RESID 201 DATA SEQUENCE SQDQVDDLLD SLGF 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 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.605 174.600 0.008 0.000 1.055 201 S CA 0.000 58.204 58.200 0.006 0.000 1.107 201 S CB 0.000 63.204 63.200 0.006 0.000 0.593 202 Q N 1.721 121.526 119.800 0.008 0.000 2.123 202 Q HA -0.033 4.307 4.340 -0.000 0.000 0.199 202 Q C 0.857 176.863 176.000 0.010 0.000 0.966 202 Q CA 1.969 57.777 55.803 0.010 0.000 0.845 202 Q CB -1.051 27.692 28.738 0.008 0.000 0.907 202 Q HN 0.479 nan 8.270 nan 0.000 0.439 203 D N 1.437 121.842 120.400 0.007 0.000 2.144 203 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 203 D C 2.100 178.404 176.300 0.006 0.000 0.984 203 D CA 1.241 55.244 54.000 0.006 0.000 0.834 203 D CB -0.116 40.687 40.800 0.004 0.000 0.955 203 D HN 0.443 nan 8.370 nan 0.000 0.465 204 Q N 0.026 119.829 119.800 0.006 0.000 2.167 204 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 204 Q C 2.281 178.286 176.000 0.009 0.000 0.970 204 Q CA 0.636 56.441 55.803 0.005 0.000 0.855 204 Q CB 0.151 28.892 28.738 0.004 0.000 0.911 204 Q HN 0.158 nan 8.270 nan 0.000 0.438 205 V N 1.368 121.290 119.914 0.014 0.000 2.358 205 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 205 V C 1.513 177.623 176.094 0.027 0.000 1.047 205 V CA 1.844 64.158 62.300 0.023 0.000 1.035 205 V CB -0.352 31.486 31.823 0.025 0.000 0.658 205 V HN 0.320 nan 8.190 nan 0.000 0.452 206 D N -0.111 120.301 120.400 0.021 0.000 2.144 206 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 206 D C 1.897 178.206 176.300 0.014 0.000 0.978 206 D CA 1.211 55.224 54.000 0.021 0.000 0.833 206 D CB -0.271 40.538 40.800 0.016 0.000 0.961 206 D HN 0.402 nan 8.370 nan 0.000 0.470 207 D N 0.345 120.748 120.400 0.006 0.000 2.097 207 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 207 D C 2.186 178.478 176.300 -0.014 0.000 0.989 207 D CA 0.296 54.294 54.000 -0.004 0.000 0.827 207 D CB -0.346 40.450 40.800 -0.006 0.000 0.966 207 D HN 0.131 nan 8.370 nan 0.000 0.456 208 L N 0.803 122.021 121.223 -0.008 0.000 1.989 208 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 208 L C 2.233 179.083 176.870 -0.034 0.000 1.071 208 L CA 1.488 56.316 54.840 -0.021 0.000 0.749 208 L CB -0.738 41.321 42.059 -0.000 0.000 0.890 208 L HN 0.011 nan 8.230 nan 0.000 0.431 209 L N -0.371 120.863 121.223 0.018 0.000 2.013 209 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 209 L C 2.395 179.265 176.870 -0.000 0.000 1.073 209 L CA 1.856 56.732 54.840 0.060 0.000 0.753 209 L CB -0.873 41.258 42.059 0.120 0.000 0.890 209 L HN 0.441 nan 8.230 nan 0.000 0.432 210 D N -0.377 120.021 120.400 -0.003 0.000 2.104 210 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 210 D C 2.133 178.397 176.300 -0.060 0.000 0.994 210 D CA 1.676 55.666 54.000 -0.017 0.000 0.830 210 D CB 0.102 40.897 40.800 -0.008 0.000 0.959 210 D HN 0.137 nan 8.370 nan 0.000 0.452 211 S N -0.585 115.068 115.700 -0.078 0.000 2.399 211 S HA -0.074 4.395 4.470 -0.000 0.000 0.231 211 S C 1.913 176.410 174.600 -0.172 0.000 1.022 211 S CA 0.604 58.744 58.200 -0.100 0.000 0.983 211 S CB -0.227 62.922 63.200 -0.084 0.000 0.803 211 S HN 0.342 nan 8.310 nan 0.000 0.480 212 L N 0.671 121.721 121.223 -0.288 0.000 2.554 212 L HA 0.195 4.535 4.340 -0.000 0.000 0.226 212 L C 1.616 178.186 176.870 -0.501 0.000 1.137 212 L CA 0.305 54.806 54.840 -0.566 0.000 0.863 212 L CB -0.583 40.806 42.059 -1.118 0.000 0.985 212 L HN 0.475 nan 8.230 nan 0.000 0.451 213 G N -0.186 108.482 108.800 -0.219 0.000 2.198 213 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 213 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 213 G C 0.090 175.072 174.900 0.137 0.000 1.025 213 G CA -0.103 44.970 45.100 -0.045 0.000 0.769 213 G HN 0.091 nan 8.290 nan 0.000 0.507 214 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