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 1b7x_1_A 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 0.000 175.001 174.990 0.019 0.000 1.270 1 C CA 0.000 59.028 59.018 0.016 0.000 1.963 1 C CB 0.000 27.747 27.740 0.012 0.000 2.134 2 G N 0.921 109.733 108.800 0.020 0.000 2.166 2 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 2 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 2 G C -0.368 174.549 174.900 0.029 0.000 0.986 2 G CA 0.698 45.810 45.100 0.021 0.000 0.683 2 G HN 1.401 nan 8.290 nan 0.000 0.527 3 L N 0.748 121.991 121.223 0.035 0.000 2.353 3 L HA 0.445 4.785 4.340 -0.000 0.000 0.270 3 L C 0.718 177.625 176.870 0.061 0.000 1.003 3 L CA -0.914 53.954 54.840 0.046 0.000 0.862 3 L CB 1.189 43.271 42.059 0.038 0.000 1.221 3 L HN 0.093 nan 8.230 nan 0.000 0.430 4 R N 3.502 124.057 120.500 0.092 0.000 2.401 4 R HA 0.135 4.475 4.340 -0.000 0.000 0.299 4 R C -1.588 174.786 176.300 0.123 0.000 1.064 4 R CA -1.542 54.638 56.100 0.133 0.000 1.000 4 R CB 0.577 31.012 30.300 0.227 0.000 0.973 4 R HN 0.283 nan 8.270 nan 0.000 0.438 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 0.601 177.896 177.300 -0.009 0.000 1.153 5 P CA 1.374 64.494 63.100 0.033 0.000 0.858 5 P CB 0.191 31.903 31.700 0.021 0.000 0.789 6 L N -3.997 117.209 121.223 -0.029 0.000 2.591 6 L HA 0.116 4.455 4.340 -0.000 0.000 0.228 6 L C 1.118 177.627 176.870 -0.602 0.000 1.133 6 L CA 0.429 55.106 54.840 -0.271 0.000 0.880 6 L CB -0.319 41.555 42.059 -0.309 0.000 1.033 6 L HN -0.035 nan 8.230 nan 0.000 0.450 7 F N -1.121 118.829 119.950 0.000 0.000 1.943 7 F HA 0.136 4.663 4.527 -0.000 0.000 0.219 7 F C 2.045 177.845 175.800 0.001 0.000 1.259 7 F CA -0.381 57.619 58.000 -0.000 0.000 1.284 7 F CB -0.251 38.748 39.000 -0.001 0.000 1.919 7 F HN -0.319 nan 8.300 nan 0.000 0.171 8 E N 1.227 121.565 120.200 0.229 0.000 2.086 8 E HA -0.216 4.133 4.350 -0.000 0.000 0.205 8 E C 1.801 178.442 176.600 0.069 0.000 1.027 8 E CA 1.817 58.288 56.400 0.117 0.000 0.830 8 E CB -0.258 29.496 29.700 0.090 0.000 0.751 8 E HN 0.094 nan 8.360 nan 0.000 0.456 9 K N 0.480 120.913 120.400 0.055 0.000 2.209 9 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 9 K C 1.235 177.837 176.600 0.004 0.000 1.048 9 K CA 1.098 57.399 56.287 0.024 0.000 0.940 9 K CB -0.057 32.454 32.500 0.017 0.000 0.729 9 K HN 0.168 nan 8.250 nan 0.000 0.451 10 K N 0.701 121.093 120.400 -0.013 0.000 2.437 10 K HA 0.155 4.475 4.320 -0.000 0.000 0.205 10 K C -0.291 176.298 176.600 -0.018 0.000 1.026 10 K CA -0.057 56.209 56.287 -0.036 0.000 1.153 10 K CB 0.377 32.824 32.500 -0.089 0.000 0.863 10 K HN -0.106 nan 8.250 nan 0.000 0.502 11 S N 1.089 116.796 115.700 0.011 0.000 3.549 11 S HA -0.168 4.302 4.470 -0.000 0.000 0.366 11 S C -0.180 174.439 174.600 0.031 0.000 1.012 11 S CA 0.581 58.796 58.200 0.025 0.000 1.141 11 S CB -1.333 61.875 63.200 0.014 0.000 0.910 11 S HN 0.361 nan 8.310 nan 0.000 0.471 12 L N 0.607 121.859 121.223 0.049 0.000 2.346 12 L HA 0.591 4.931 4.340 -0.000 0.000 0.274 12 L C 0.562 177.574 176.870 0.237 0.000 1.007 12 L CA -0.635 54.249 54.840 0.073 0.000 0.818 12 L CB 1.643 43.672 42.059 -0.051 0.000 1.284 12 L HN 0.464 nan 8.230 nan 0.000 0.424 13 E N 1.766 122.094 120.200 0.213 0.000 2.664 13 E HA 0.580 4.930 4.350 -0.000 0.000 0.245 13 E C -1.354 175.399 176.600 0.256 0.000 1.016 13 E CA -0.366 56.157 56.400 0.204 0.000 0.963 13 E CB 1.469 31.218 29.700 0.081 0.000 1.360 13 E HN 0.356 nan 8.360 nan 0.000 0.472 14 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 14 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 14 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758