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 1tom_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.026 59.018 0.014 0.000 1.963 1 C CB 0.000 27.746 27.740 0.010 0.000 2.134 2 G N 1.042 109.854 108.800 0.020 0.000 2.189 2 G HA2 -0.199 3.764 3.960 0.005 0.000 0.267 2 G HA3 -0.199 3.764 3.960 0.005 0.000 0.267 2 G C -0.284 174.636 174.900 0.033 0.000 0.975 2 G CA 0.682 45.796 45.100 0.023 0.000 0.644 2 G HN 1.366 nan 8.290 nan 0.000 0.537 3 L N 1.086 122.331 121.223 0.036 0.000 2.276 3 L HA 0.486 4.829 4.340 0.005 0.000 0.286 3 L C 0.884 177.791 176.870 0.062 0.000 1.024 3 L CA -0.874 53.995 54.840 0.048 0.000 0.826 3 L CB 1.139 43.220 42.059 0.037 0.000 1.211 3 L HN 0.082 nan 8.230 nan 0.000 0.422 4 R N 3.945 124.502 120.500 0.095 0.000 2.389 4 R HA 0.159 4.502 4.340 0.005 0.000 0.295 4 R C -1.601 174.763 176.300 0.107 0.000 1.075 4 R CA -1.556 54.623 56.100 0.130 0.000 1.005 4 R CB 0.749 31.192 30.300 0.240 0.000 0.987 4 R HN 0.305 nan 8.270 nan 0.000 0.452 5 P HA -0.174 nan 4.420 nan 0.000 0.216 5 P C 0.639 177.921 177.300 -0.030 0.000 1.153 5 P CA 1.376 64.487 63.100 0.018 0.000 0.858 5 P CB 0.230 31.938 31.700 0.012 0.000 0.789 6 L N -4.129 117.060 121.223 -0.057 0.000 2.591 6 L HA 0.101 4.444 4.340 0.005 0.000 0.228 6 L C 1.237 177.730 176.870 -0.629 0.000 1.133 6 L CA 0.445 55.099 54.840 -0.310 0.000 0.880 6 L CB -0.182 41.660 42.059 -0.362 0.000 1.033 6 L HN -0.026 nan 8.230 nan 0.000 0.450 7 F N -0.862 119.090 119.950 0.004 0.000 2.043 7 F HA 0.115 4.642 4.527 0.001 0.000 0.236 7 F C 2.162 177.966 175.800 0.006 0.000 1.117 7 F CA -0.188 57.814 58.000 0.005 0.000 1.263 7 F CB -0.146 38.858 39.000 0.006 0.000 1.642 7 F HN -0.284 nan 8.300 nan 0.000 0.518 8 E N 1.001 121.322 120.200 0.201 0.000 2.118 8 E HA -0.137 4.216 4.350 0.005 0.000 0.195 8 E C 1.769 178.406 176.600 0.062 0.000 0.992 8 E CA 1.211 57.678 56.400 0.110 0.000 0.804 8 E CB -0.172 29.580 29.700 0.088 0.000 0.741 8 E HN 0.125 nan 8.360 nan 0.000 0.458 9 K N 0.382 120.811 120.400 0.047 0.000 2.283 9 K HA -0.043 4.280 4.320 0.005 0.000 0.202 9 K C 1.186 177.787 176.600 0.002 0.000 1.048 9 K CA 0.811 57.111 56.287 0.020 0.000 0.948 9 K CB 0.111 32.618 32.500 0.013 0.000 0.742 9 K HN 0.113 nan 8.250 nan 0.000 0.458 10 K N 0.129 120.523 120.400 -0.010 0.000 2.358 10 K HA 0.085 4.408 4.320 0.005 0.000 0.200 10 K C 0.127 176.721 176.600 -0.009 0.000 1.030 10 K CA -0.050 56.220 56.287 -0.027 0.000 1.097 10 K CB 0.636 33.093 32.500 -0.072 0.000 0.862 10 K HN -0.117 nan 8.250 nan 0.000 0.534 11 S N 1.138 116.849 115.700 0.019 0.000 3.698 11 S HA -0.136 4.337 4.470 0.005 0.000 0.338 11 S C -0.251 174.373 174.600 0.040 0.000 1.089 11 S CA 0.241 58.461 58.200 0.033 0.000 0.991 11 S CB -1.223 61.988 63.200 0.020 0.000 0.909 11 S HN 0.270 nan 8.310 nan 0.000 0.485 12 L N 1.274 122.532 121.223 0.058 0.000 2.317 12 L HA 0.572 4.915 4.340 0.005 0.000 0.281 12 L C 0.781 177.801 176.870 0.250 0.000 1.024 12 L CA -0.728 54.164 54.840 0.087 0.000 0.810 12 L CB 1.516 43.548 42.059 -0.044 0.000 1.240 12 L HN 0.338 nan 8.230 nan 0.000 0.427 13 E N 1.572 121.905 120.200 0.221 0.000 2.700 13 E HA 0.599 4.952 4.350 0.005 0.000 0.253 13 E C -1.557 175.189 176.600 0.244 0.000 1.175 13 E CA -0.584 55.938 56.400 0.203 0.000 1.010 13 E CB 1.270 31.022 29.700 0.087 0.000 1.284 13 E HN 0.280 nan 8.360 nan 0.000 0.557 14 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758