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 2fmf_1_B DATA FIRST_RESID 202 DATA SEQUENCE QDQVDDLLDS LGF 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 202 Q HA 0.000 nan 4.340 nan 0.000 0.214 202 Q C 0.000 176.007 176.000 0.012 0.000 1.003 202 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 202 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 203 D N 2.137 122.543 120.400 0.009 0.000 2.303 203 D HA -0.272 4.368 4.640 0.000 0.000 0.190 203 D C 1.712 178.018 176.300 0.008 0.000 1.011 203 D CA 2.185 56.190 54.000 0.008 0.000 0.860 203 D CB -0.165 40.638 40.800 0.006 0.000 0.961 203 D HN 0.367 nan 8.370 nan 0.000 0.453 204 Q N -0.043 119.763 119.800 0.009 0.000 2.123 204 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 204 Q C 2.559 178.567 176.000 0.014 0.000 0.966 204 Q CA 0.630 56.438 55.803 0.009 0.000 0.845 204 Q CB 0.064 28.806 28.738 0.008 0.000 0.907 204 Q HN 0.175 nan 8.270 nan 0.000 0.439 205 V N 1.845 121.770 119.914 0.018 0.000 2.261 205 V HA -0.274 3.846 4.120 0.000 0.000 0.246 205 V C 1.706 177.819 176.094 0.032 0.000 1.047 205 V CA 2.080 64.397 62.300 0.027 0.000 1.015 205 V CB -0.534 31.304 31.823 0.026 0.000 0.642 205 V HN 0.340 nan 8.190 nan 0.000 0.446 206 D N -0.149 120.266 120.400 0.025 0.000 2.149 206 D HA -0.166 4.474 4.640 0.000 0.000 0.198 206 D C 1.887 178.199 176.300 0.020 0.000 0.990 206 D CA 1.449 55.465 54.000 0.025 0.000 0.839 206 D CB -0.262 40.549 40.800 0.018 0.000 0.948 206 D HN 0.433 nan 8.370 nan 0.000 0.460 207 D N 0.102 120.509 120.400 0.012 0.000 2.123 207 D HA -0.082 4.558 4.640 0.000 0.000 0.200 207 D C 2.137 178.435 176.300 -0.003 0.000 0.976 207 D CA 0.134 54.136 54.000 0.003 0.000 0.831 207 D CB -0.248 40.552 40.800 0.000 0.000 0.974 207 D HN 0.109 nan 8.370 nan 0.000 0.469 208 L N 0.670 121.896 121.223 0.005 0.000 2.017 208 L HA -0.106 4.234 4.340 0.000 0.000 0.208 208 L C 2.123 178.989 176.870 -0.008 0.000 1.073 208 L CA 1.421 56.260 54.840 -0.002 0.000 0.745 208 L CB -0.608 41.462 42.059 0.018 0.000 0.894 208 L HN 0.018 nan 8.230 nan 0.000 0.432 209 L N -0.540 120.706 121.223 0.038 0.000 2.012 209 L HA -0.248 4.093 4.340 0.000 0.000 0.210 209 L C 2.400 179.275 176.870 0.009 0.000 1.073 209 L CA 1.747 56.636 54.840 0.083 0.000 0.748 209 L CB -0.829 41.305 42.059 0.124 0.000 0.891 209 L HN 0.363 nan 8.230 nan 0.000 0.431 210 D N -0.280 120.121 120.400 0.003 0.000 2.123 210 D HA -0.207 4.433 4.640 0.000 0.000 0.196 210 D C 2.332 178.597 176.300 -0.059 0.000 0.992 210 D CA 1.607 55.597 54.000 -0.015 0.000 0.833 210 D CB 0.023 40.819 40.800 -0.006 0.000 0.954 210 D HN 0.279 nan 8.370 nan 0.000 0.455 211 S N -0.437 115.221 115.700 -0.070 0.000 2.383 211 S HA -0.137 4.333 4.470 0.000 0.000 0.229 211 S C 2.115 176.617 174.600 -0.164 0.000 1.030 211 S CA 0.985 59.131 58.200 -0.091 0.000 1.002 211 S CB -0.644 62.513 63.200 -0.071 0.000 0.829 211 S HN 0.419 nan 8.310 nan 0.000 0.467 212 L N 0.670 121.730 121.223 -0.271 0.000 2.558 212 L HA 0.313 4.653 4.340 0.000 0.000 0.225 212 L C 1.837 178.360 176.870 -0.578 0.000 1.128 212 L CA 0.324 54.837 54.840 -0.544 0.000 0.868 212 L CB -0.999 40.472 42.059 -0.981 0.000 1.006 212 L HN 0.604 nan 8.230 nan 0.000 0.454 213 G N -0.003 108.626 108.800 -0.286 0.000 2.160 213 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 213 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 213 G C 0.004 174.935 174.900 0.051 0.000 1.022 213 G CA -0.222 44.809 45.100 -0.114 0.000 0.741 213 G HN 0.099 nan 8.290 nan 0.000 0.508 214 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