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 1xb7_1_P DATA FIRST_RESID 208 DATA SEQUENCE SELLKYLTT 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 208 S HA 0.000 nan 4.470 nan 0.000 0.327 208 S C 0.000 174.620 174.600 0.033 0.000 1.055 208 S CA 0.000 58.215 58.200 0.025 0.000 1.107 208 S CB 0.000 63.210 63.200 0.017 0.000 0.593 209 E N 1.642 121.875 120.200 0.055 0.000 2.077 209 E HA -0.070 4.280 4.350 0.000 0.000 0.193 209 E C 2.015 178.729 176.600 0.190 0.000 0.989 209 E CA 1.442 57.903 56.400 0.100 0.000 0.800 209 E CB -0.527 29.262 29.700 0.148 0.000 0.746 209 E HN 0.462 nan 8.360 nan 0.000 0.452 210 L N 0.940 122.257 121.223 0.157 0.000 2.042 210 L HA -0.163 4.177 4.340 0.000 0.000 0.210 210 L C 2.319 179.261 176.870 0.121 0.000 1.076 210 L CA 1.383 56.314 54.840 0.152 0.000 0.749 210 L CB -0.849 41.257 42.059 0.078 0.000 0.893 210 L HN 0.147 nan 8.230 nan 0.000 0.432 211 L N -0.479 120.785 121.223 0.068 0.000 2.083 211 L HA -0.213 4.127 4.340 0.000 0.000 0.209 211 L C 2.466 179.351 176.870 0.025 0.000 1.083 211 L CA 1.814 56.678 54.840 0.040 0.000 0.752 211 L CB -0.620 41.451 42.059 0.019 0.000 0.899 211 L HN 0.253 nan 8.230 nan 0.000 0.433 212 K N -1.555 118.841 120.400 -0.007 0.000 2.057 212 K HA -0.180 4.140 4.320 0.000 0.000 0.207 212 K C 2.022 178.551 176.600 -0.118 0.000 1.049 212 K CA 2.013 58.239 56.287 -0.100 0.000 0.931 212 K CB -0.377 32.002 32.500 -0.202 0.000 0.714 212 K HN 0.344 nan 8.250 nan 0.000 0.440 213 Y N 0.659 120.959 120.300 -0.000 0.000 2.373 213 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 213 Y C 1.973 177.873 175.900 -0.000 0.000 1.129 213 Y CA 0.569 58.669 58.100 -0.000 0.000 1.226 213 Y CB -0.018 38.441 38.460 -0.000 0.000 1.000 213 Y HN -0.021 nan 8.280 nan 0.000 0.549 214 L N -0.505 120.804 121.223 0.144 0.000 2.156 214 L HA -0.144 4.196 4.340 0.000 0.000 0.208 214 L C 2.157 179.057 176.870 0.050 0.000 1.095 214 L CA 1.817 56.707 54.840 0.083 0.000 0.770 214 L CB -0.349 41.746 42.059 0.060 0.000 0.914 214 L HN 0.340 nan 8.230 nan 0.000 0.439 215 T N -5.713 108.861 114.554 0.033 0.000 3.069 215 T HA 0.095 4.445 4.350 0.000 0.000 0.252 215 T C 0.922 175.624 174.700 0.003 0.000 1.053 215 T CA -0.231 61.876 62.100 0.013 0.000 0.964 215 T CB -0.165 68.704 68.868 0.002 0.000 1.005 215 T HN -0.020 nan 8.240 nan 0.000 0.532 216 T N 0.000 114.558 114.554 0.006 0.000 3.816 216 T HA 0.000 4.350 4.350 0.000 0.000 0.228 216 T CA 0.000 62.101 62.100 0.002 0.000 1.349 216 T CB 0.000 68.875 68.868 0.012 0.000 0.612 216 T HN 0.000 nan 8.240 nan 0.000 0.658