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 1sn9_1_C DATA FIRST_RESID 301 DATA SEQUENCE YRIXSYDFXD ELAKLLRQAX G 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 301 Y HA 0.000 nan 4.550 nan 0.000 0.201 301 Y C 0.000 176.000 175.900 0.167 0.000 1.272 301 Y CA 0.000 58.173 58.100 0.122 0.000 1.940 301 Y CB 0.000 38.557 38.460 0.163 0.000 1.050 302 R N 3.087 123.735 120.500 0.248 0.000 2.599 302 R HA 0.771 5.109 4.340 -0.004 0.000 0.295 302 R C -0.845 175.558 176.300 0.173 0.000 0.963 302 R CA -0.974 55.254 56.100 0.215 0.000 0.883 302 R CB 2.473 32.852 30.300 0.132 0.000 1.171 302 R HN 0.251 nan 8.270 nan 0.000 0.450 306 Y N 3.738 124.074 120.300 0.059 0.000 2.365 306 Y HA 0.549 5.097 4.550 -0.003 0.000 0.340 306 Y C -0.173 175.794 175.900 0.112 0.000 1.016 306 Y CA -0.472 57.677 58.100 0.081 0.000 1.196 306 Y CB 0.856 39.375 38.460 0.098 0.000 1.167 306 Y HN 0.195 nan 8.280 nan 0.000 0.509 307 D N 7.391 127.732 120.400 -0.098 0.000 2.483 307 D HA 0.012 4.649 4.640 -0.004 0.000 0.220 307 D C -0.204 176.148 176.300 0.087 0.000 1.173 307 D CA -0.000 54.015 54.000 0.025 0.000 0.964 307 D CB -0.542 40.226 40.800 -0.055 0.000 1.046 307 D HN 0.430 nan 8.370 nan 0.000 0.517 311 E N 0.696 120.804 120.200 -0.154 0.000 2.110 311 E HA -0.101 4.246 4.350 -0.004 0.000 0.193 311 E C 2.062 178.549 176.600 -0.188 0.000 0.988 311 E CA 0.603 56.904 56.400 -0.166 0.000 0.804 311 E CB 0.028 29.632 29.700 -0.160 0.000 0.745 311 E HN 0.321 nan 8.360 nan 0.000 0.458 312 L N 1.053 122.091 121.223 -0.308 0.000 2.046 312 L HA -0.074 4.263 4.340 -0.004 0.000 0.208 312 L C 2.223 179.010 176.870 -0.137 0.000 1.077 312 L CA 2.025 56.693 54.840 -0.286 0.000 0.747 312 L CB -0.771 41.043 42.059 -0.408 0.000 0.896 312 L HN 0.033 nan 8.230 nan 0.000 0.432 313 A N -0.708 122.054 122.820 -0.097 0.000 1.933 313 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 313 A C 2.336 179.891 177.584 -0.049 0.000 1.175 313 A CA 1.958 53.965 52.037 -0.049 0.000 0.628 313 A CB -0.498 18.488 19.000 -0.024 0.000 0.814 313 A HN 0.511 nan 8.150 nan 0.000 0.444 314 K N -0.941 119.423 120.400 -0.060 0.000 2.097 314 K HA -0.070 4.247 4.320 -0.004 0.000 0.205 314 K C 1.917 178.490 176.600 -0.044 0.000 1.050 314 K CA 1.263 57.521 56.287 -0.049 0.000 0.938 314 K CB -0.316 32.150 32.500 -0.056 0.000 0.718 314 K HN 0.414 nan 8.250 nan 0.000 0.442 315 L N 1.386 122.576 121.223 -0.055 0.000 2.017 315 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 315 L C 1.818 178.669 176.870 -0.033 0.000 1.073 315 L CA 1.538 56.352 54.840 -0.042 0.000 0.745 315 L CB -0.329 41.699 42.059 -0.053 0.000 0.894 315 L HN 0.104 nan 8.230 nan 0.000 0.432 316 L N -0.752 120.449 121.223 -0.037 0.000 2.046 316 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 316 L C 2.790 179.649 176.870 -0.018 0.000 1.077 316 L CA 1.493 56.318 54.840 -0.025 0.000 0.747 316 L CB -0.526 41.518 42.059 -0.024 0.000 0.896 316 L HN 0.285 nan 8.230 nan 0.000 0.432 317 R N 0.096 120.583 120.500 -0.020 0.000 2.066 317 R HA -0.168 4.170 4.340 -0.004 0.000 0.232 317 R C 2.308 178.600 176.300 -0.014 0.000 1.131 317 R CA 1.620 57.711 56.100 -0.016 0.000 0.955 317 R CB -0.403 29.887 30.300 -0.016 0.000 0.851 317 R HN 0.296 nan 8.270 nan 0.000 0.432 318 Q N -0.386 119.404 119.800 -0.017 0.000 2.079 318 Q HA 0.038 4.375 4.340 -0.004 0.000 0.200 318 Q C 0.399 176.393 176.000 -0.010 0.000 0.974 318 Q CA 1.097 56.892 55.803 -0.013 0.000 0.840 318 Q CB -0.130 28.600 28.738 -0.015 0.000 0.898 318 Q HN 0.438 nan 8.270 nan 0.000 0.430 321 G N 0.000 108.796 108.800 -0.006 0.000 5.446 321 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 321 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 321 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 321 G HN 0.000 nan 8.290 nan 0.000 0.925