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 2r02_1_B DATA FIRST_RESID 34 DATA SEQUENCE ELYPLTSLRS L 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.585 176.600 -0.025 0.000 1.382 34 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 34 E CB 0.000 29.702 29.700 0.003 0.000 0.812 35 L N 3.556 124.768 121.223 -0.019 0.000 2.038 35 L HA 0.388 4.728 4.340 0.000 0.000 0.205 35 L C -0.073 176.690 176.870 -0.178 0.000 1.151 35 L CA 1.149 55.931 54.840 -0.098 0.000 0.799 35 L CB -0.239 41.791 42.059 -0.048 0.000 0.926 35 L HN 0.699 nan 8.230 nan 0.000 0.457 36 Y N 1.297 121.597 120.300 -0.000 0.000 2.359 36 Y HA 0.241 4.791 4.550 -0.000 0.000 0.330 36 Y C -1.708 174.191 175.900 -0.000 0.000 1.143 36 Y CA -2.005 56.095 58.100 -0.000 0.000 1.318 36 Y CB -0.116 38.344 38.460 -0.000 0.000 1.234 36 Y HN 0.269 nan 8.280 nan 0.000 0.522 37 P HA 0.119 nan 4.420 nan 0.000 0.247 37 P C 0.061 177.407 177.300 0.076 0.000 1.756 37 P CA 0.235 63.381 63.100 0.077 0.000 1.117 37 P CB -0.026 31.705 31.700 0.051 0.000 1.869 38 L N 1.081 122.348 121.223 0.074 0.000 2.395 38 L HA -0.092 4.248 4.340 0.000 0.000 0.218 38 L C 2.392 179.281 176.870 0.032 0.000 1.130 38 L CA 1.342 56.212 54.840 0.049 0.000 0.826 38 L CB -1.084 41.002 42.059 0.045 0.000 0.941 38 L HN 0.252 nan 8.230 nan 0.000 0.451 39 T N -3.255 111.316 114.554 0.030 0.000 2.588 39 T HA -0.181 4.169 4.350 0.000 0.000 0.261 39 T C 2.045 176.756 174.700 0.018 0.000 1.069 39 T CA 1.514 63.626 62.100 0.020 0.000 1.172 39 T CB -0.681 68.197 68.868 0.017 0.000 0.863 39 T HN 0.181 nan 8.240 nan 0.000 0.408 40 S N 1.836 117.549 115.700 0.020 0.000 2.387 40 S HA -0.062 4.408 4.470 0.000 0.000 0.230 40 S C 1.909 176.520 174.600 0.018 0.000 1.035 40 S CA 1.288 59.498 58.200 0.018 0.000 1.014 40 S CB -0.687 62.525 63.200 0.020 0.000 0.836 40 S HN 0.391 nan 8.310 nan 0.000 0.466 41 L N 1.632 122.869 121.223 0.023 0.000 2.023 41 L HA 0.030 4.370 4.340 0.000 0.000 0.205 41 L C 2.291 179.168 176.870 0.012 0.000 1.073 41 L CA 1.661 56.512 54.840 0.019 0.000 0.745 41 L CB -0.294 41.779 42.059 0.023 0.000 0.900 41 L HN 0.073 nan 8.230 nan 0.000 0.435 42 R N -0.626 119.882 120.500 0.012 0.000 2.148 42 R HA -0.058 4.282 4.340 0.000 0.000 0.227 42 R C 2.190 178.494 176.300 0.007 0.000 1.103 42 R CA 1.189 57.294 56.100 0.008 0.000 0.983 42 R CB -0.426 29.879 30.300 0.008 0.000 0.874 42 R HN 0.612 nan 8.270 nan 0.000 0.451 43 S N -0.289 115.416 115.700 0.008 0.000 2.555 43 S HA 0.026 4.496 4.470 0.000 0.000 0.230 43 S C 0.645 175.248 174.600 0.006 0.000 0.978 43 S CA 0.396 58.600 58.200 0.007 0.000 0.934 43 S CB 0.061 63.265 63.200 0.007 0.000 0.766 43 S HN -0.059 nan 8.310 nan 0.000 0.533 44 L N 0.000 121.227 121.223 0.006 0.000 0.000 44 L HA 0.000 4.340 4.340 0.000 0.000 0.000 44 L CA 0.000 54.843 54.840 0.005 0.000 0.000 44 L CB 0.000 42.063 42.059 0.007 0.000 0.000 44 L HN 0.000 nan 8.230 nan 0.000 0.000