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 2bxu_1_L DATA FIRST_RESID 0 DATA SEQUENCE ACGLRPLFEK KSLEID 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.006 0.000 1.274 0 A CA 0.000 52.040 52.037 0.005 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 1 C N -4.205 115.101 119.300 0.010 0.000 0.168 1 C HA 0.413 4.872 4.460 -0.001 0.000 0.017 1 C C 1.950 176.947 174.990 0.012 0.000 0.171 1 C CA -0.339 58.685 59.018 0.011 0.000 0.499 1 C CB -0.865 26.880 27.740 0.008 0.000 3.212 1 C HN 2.772 nan 8.230 nan 0.000 1.118 2 G N 0.055 108.863 108.800 0.012 0.000 2.238 2 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.270 2 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.270 2 G C -0.140 174.771 174.900 0.019 0.000 0.977 2 G CA 0.944 46.050 45.100 0.010 0.000 0.639 2 G HN 1.829 nan 8.290 nan 0.000 0.544 3 L N 1.005 122.244 121.223 0.026 0.000 2.283 3 L HA 0.468 4.808 4.340 -0.001 0.000 0.281 3 L C 0.782 177.684 176.870 0.053 0.000 1.033 3 L CA -0.853 54.010 54.840 0.038 0.000 0.848 3 L CB 1.166 43.243 42.059 0.030 0.000 1.226 3 L HN 0.073 nan 8.230 nan 0.000 0.429 4 R N 3.549 124.100 120.500 0.084 0.000 2.389 4 R HA 0.159 4.498 4.340 -0.001 0.000 0.295 4 R C -1.526 174.840 176.300 0.110 0.000 1.075 4 R CA -1.524 54.648 56.100 0.121 0.000 1.005 4 R CB 0.804 31.231 30.300 0.213 0.000 0.987 4 R HN 0.289 nan 8.270 nan 0.000 0.452 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 0.437 177.727 177.300 -0.017 0.000 1.153 5 P CA 1.341 64.455 63.100 0.024 0.000 0.858 5 P CB 0.226 31.935 31.700 0.014 0.000 0.789 6 L N -3.367 117.832 121.223 -0.039 0.000 2.688 6 L HA 0.183 4.523 4.340 -0.001 0.000 0.234 6 L C 0.694 177.189 176.870 -0.625 0.000 1.192 6 L CA 0.231 54.906 54.840 -0.275 0.000 0.984 6 L CB -0.289 41.579 42.059 -0.318 0.000 1.232 6 L HN -0.020 nan 8.230 nan 0.000 0.465 7 F N -1.672 118.278 119.950 -0.000 0.000 1.855 7 F HA 0.079 4.606 4.527 -0.000 0.000 0.229 7 F C 1.943 177.743 175.800 -0.000 0.000 1.260 7 F CA -0.322 57.678 58.000 -0.000 0.000 1.277 7 F CB 0.039 39.039 39.000 -0.000 0.000 1.975 7 F HN -0.293 nan 8.300 nan 0.000 0.155 8 E N 1.305 121.645 120.200 0.233 0.000 2.070 8 E HA -0.244 4.105 4.350 -0.001 0.000 0.197 8 E C 1.867 178.510 176.600 0.072 0.000 1.004 8 E CA 1.912 58.383 56.400 0.118 0.000 0.805 8 E CB -0.222 29.529 29.700 0.085 0.000 0.744 8 E HN 0.237 nan 8.360 nan 0.000 0.451 9 K N 0.606 121.042 120.400 0.060 0.000 2.160 9 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 9 K C 0.775 177.381 176.600 0.011 0.000 1.047 9 K CA 1.447 57.751 56.287 0.027 0.000 0.930 9 K CB 0.066 32.576 32.500 0.017 0.000 0.720 9 K HN -0.008 nan 8.250 nan 0.000 0.450 10 K N 0.101 120.502 120.400 0.002 0.000 2.440 10 K HA 0.085 4.404 4.320 -0.001 0.000 0.206 10 K C -0.061 176.540 176.600 0.003 0.000 1.025 10 K CA 0.123 56.401 56.287 -0.015 0.000 1.135 10 K CB 0.920 33.386 32.500 -0.057 0.000 0.856 10 K HN 0.046 nan 8.250 nan 0.000 0.502 11 S N 1.220 116.937 115.700 0.029 0.000 3.608 11 S HA -0.159 4.311 4.470 -0.001 0.000 0.382 11 S C -0.397 174.234 174.600 0.052 0.000 0.945 11 S CA 0.310 58.534 58.200 0.040 0.000 1.256 11 S CB -1.119 62.096 63.200 0.024 0.000 0.913 11 S HN 0.332 nan 8.310 nan 0.000 0.518 12 L N 1.577 122.855 121.223 0.092 0.000 2.408 12 L HA 0.602 4.941 4.340 -0.001 0.000 0.268 12 L C 0.542 177.583 176.870 0.284 0.000 0.986 12 L CA -0.856 54.063 54.840 0.132 0.000 0.820 12 L CB 1.849 43.935 42.059 0.044 0.000 1.303 12 L HN 0.363 nan 8.230 nan 0.000 0.411 13 E N 1.884 122.217 120.200 0.222 0.000 2.700 13 E HA 0.445 4.795 4.350 -0.001 0.000 0.253 13 E C 0.341 177.070 176.600 0.215 0.000 1.175 13 E CA -0.354 56.147 56.400 0.167 0.000 1.010 13 E CB 1.838 31.579 29.700 0.069 0.000 1.284 13 E HN 0.641 nan 8.360 nan 0.000 0.557 14 I N -4.650 115.917 120.570 -0.005 0.000 3.903 14 I HA 0.365 4.535 4.170 -0.001 0.000 0.270 14 I C 0.299 176.414 176.117 -0.003 0.000 1.104 14 I CA 0.164 61.462 61.300 -0.004 0.000 1.349 14 I CB 0.700 38.698 38.000 -0.004 0.000 1.793 14 I HN 0.502 nan 8.210 nan 0.000 0.407 15 D N 0.000 120.398 120.400 -0.003 0.000 6.856 15 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 15 D CA 0.000 nan 54.000 nan 0.000 0.868 15 D CB 0.000 nan 40.800 nan 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683