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 1fpc_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.104 109.912 108.800 0.014 0.000 2.196 2 G HA2 -0.227 3.735 3.960 0.004 0.000 0.268 2 G HA3 -0.227 3.735 3.960 0.004 0.000 0.268 2 G C -0.232 174.682 174.900 0.023 0.000 0.975 2 G CA 0.917 46.026 45.100 0.014 0.000 0.648 2 G HN 1.395 nan 8.290 nan 0.000 0.538 3 L N 0.898 122.139 121.223 0.029 0.000 2.276 3 L HA 0.506 4.849 4.340 0.004 0.000 0.286 3 L C 0.808 177.711 176.870 0.055 0.000 1.024 3 L CA -0.921 53.943 54.840 0.040 0.000 0.826 3 L CB 1.236 43.315 42.059 0.032 0.000 1.211 3 L HN 0.079 nan 8.230 nan 0.000 0.422 4 R N 4.044 124.597 120.500 0.089 0.000 2.298 4 R HA 0.177 4.519 4.340 0.004 0.000 0.310 4 R C -1.519 174.841 176.300 0.099 0.000 1.068 4 R CA -1.594 54.579 56.100 0.122 0.000 0.957 4 R CB 0.522 30.952 30.300 0.216 0.000 1.003 4 R HN 0.325 nan 8.270 nan 0.000 0.454 5 P HA -0.210 nan 4.420 nan 0.000 0.216 5 P C 0.643 177.924 177.300 -0.032 0.000 1.154 5 P CA 1.536 64.644 63.100 0.014 0.000 0.865 5 P CB 0.143 31.847 31.700 0.007 0.000 0.789 6 L N -4.246 116.940 121.223 -0.063 0.000 2.592 6 L HA 0.155 4.497 4.340 0.004 0.000 0.227 6 L C 1.324 177.809 176.870 -0.641 0.000 1.127 6 L CA 0.363 55.004 54.840 -0.332 0.000 0.884 6 L CB -0.325 41.495 42.059 -0.399 0.000 1.065 6 L HN -0.063 nan 8.230 nan 0.000 0.457 7 F N -1.074 118.876 119.950 -0.000 0.000 1.885 7 F HA 0.115 4.642 4.527 -0.000 0.000 0.228 7 F C 2.095 177.895 175.800 -0.000 0.000 1.217 7 F CA -0.259 57.741 58.000 -0.000 0.000 1.307 7 F CB -0.009 38.991 39.000 -0.000 0.000 1.822 7 F HN -0.285 nan 8.300 nan 0.000 0.336 8 E N 1.050 121.369 120.200 0.198 0.000 2.058 8 E HA -0.179 4.174 4.350 0.004 0.000 0.194 8 E C 1.799 178.433 176.600 0.057 0.000 0.997 8 E CA 1.396 57.858 56.400 0.104 0.000 0.801 8 E CB -0.185 29.562 29.700 0.080 0.000 0.746 8 E HN -0.002 nan 8.360 nan 0.000 0.450 9 K N 0.438 120.864 120.400 0.043 0.000 2.152 9 K HA -0.089 4.234 4.320 0.004 0.000 0.206 9 K C 1.414 178.014 176.600 -0.000 0.000 1.048 9 K CA 1.268 57.564 56.287 0.016 0.000 0.933 9 K CB 0.012 32.515 32.500 0.006 0.000 0.721 9 K HN -0.017 nan 8.250 nan 0.000 0.447 10 K N -0.981 119.411 120.400 -0.013 0.000 2.358 10 K HA 0.193 4.515 4.320 0.004 0.000 0.200 10 K C 0.103 176.696 176.600 -0.011 0.000 1.030 10 K CA 0.205 56.475 56.287 -0.029 0.000 1.097 10 K CB 0.800 33.257 32.500 -0.073 0.000 0.862 10 K HN -0.036 nan 8.250 nan 0.000 0.534 11 S N 0.524 116.232 115.700 0.014 0.000 3.593 11 S HA -0.123 4.350 4.470 0.004 0.000 0.301 11 S C -0.286 174.339 174.600 0.043 0.000 1.209 11 S CA 0.141 58.359 58.200 0.030 0.000 0.878 11 S CB -1.290 61.920 63.200 0.016 0.000 1.000 11 S HN 0.232 nan 8.310 nan 0.000 0.578 12 L N 1.499 122.756 121.223 0.057 0.000 2.322 12 L HA 0.550 4.893 4.340 0.004 0.000 0.279 12 L C 0.920 177.940 176.870 0.251 0.000 1.036 12 L CA -0.682 54.212 54.840 0.091 0.000 0.807 12 L CB 1.150 43.189 42.059 -0.032 0.000 1.226 12 L HN 0.298 nan 8.230 nan 0.000 0.433 13 E N 1.829 122.163 120.200 0.222 0.000 2.700 13 E HA 0.499 4.852 4.350 0.004 0.000 0.253 13 E C 0.072 176.807 176.600 0.224 0.000 1.175 13 E CA -1.012 55.501 56.400 0.187 0.000 1.010 13 E CB 1.682 31.433 29.700 0.086 0.000 1.284 13 E HN 0.375 nan 8.360 nan 0.000 0.557 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494