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 1sne_1_B DATA FIRST_RESID 201 DATA SEQUENCE YRIXSYDFXD ELAKLLRXAX 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 201 Y HA 0.000 nan 4.550 nan 0.000 0.201 201 Y C 0.000 176.001 175.900 0.168 0.000 1.272 201 Y CA 0.000 58.175 58.100 0.124 0.000 1.940 201 Y CB 0.000 38.564 38.460 0.173 0.000 1.050 202 R N 2.384 123.011 120.500 0.210 0.000 2.668 202 R HA 0.756 5.110 4.340 0.023 0.000 0.279 202 R C -0.586 175.817 176.300 0.172 0.000 0.976 202 R CA -0.631 55.588 56.100 0.198 0.000 0.978 202 R CB 1.469 31.836 30.300 0.113 0.000 1.133 202 R HN 0.365 nan 8.270 nan 0.000 0.484 206 Y N 2.558 122.892 120.300 0.057 0.000 2.335 206 Y HA 0.613 5.169 4.550 0.011 0.000 0.338 206 Y C -0.583 175.385 175.900 0.114 0.000 0.977 206 Y CA -0.577 57.572 58.100 0.081 0.000 1.114 206 Y CB 1.458 39.975 38.460 0.096 0.000 1.182 206 Y HN 0.213 nan 8.280 nan 0.000 0.463 207 D N 7.021 127.326 120.400 -0.157 0.000 2.517 207 D HA 0.022 4.676 4.640 0.023 0.000 0.220 207 D C -0.166 176.137 176.300 0.004 0.000 1.158 207 D CA 0.118 54.095 54.000 -0.038 0.000 0.992 207 D CB -0.568 40.173 40.800 -0.099 0.000 1.058 207 D HN 0.408 nan 8.370 nan 0.000 0.516 211 E N 0.928 121.018 120.200 -0.184 0.000 2.110 211 E HA -0.067 4.297 4.350 0.023 0.000 0.193 211 E C 2.174 178.650 176.600 -0.207 0.000 0.988 211 E CA 0.553 56.847 56.400 -0.176 0.000 0.804 211 E CB -0.046 29.581 29.700 -0.121 0.000 0.745 211 E HN 0.444 nan 8.360 nan 0.000 0.458 212 L N 0.331 121.350 121.223 -0.340 0.000 2.056 212 L HA -0.152 4.202 4.340 0.023 0.000 0.207 212 L C 2.382 179.155 176.870 -0.161 0.000 1.078 212 L CA 1.133 55.783 54.840 -0.316 0.000 0.749 212 L CB -0.319 41.486 42.059 -0.423 0.000 0.901 212 L HN 0.069 nan 8.230 nan 0.000 0.433 213 A N -0.126 122.619 122.820 -0.124 0.000 1.902 213 A HA -0.236 4.098 4.320 0.023 0.000 0.217 213 A C 2.233 179.780 177.584 -0.062 0.000 1.181 213 A CA 1.686 53.681 52.037 -0.071 0.000 0.623 213 A CB -0.334 18.639 19.000 -0.045 0.000 0.818 213 A HN 0.355 nan 8.150 nan 0.000 0.443 214 K N -0.926 119.433 120.400 -0.070 0.000 2.097 214 K HA -0.080 4.254 4.320 0.023 0.000 0.205 214 K C 1.892 178.464 176.600 -0.046 0.000 1.050 214 K CA 1.231 57.486 56.287 -0.053 0.000 0.938 214 K CB -0.328 32.139 32.500 -0.055 0.000 0.718 214 K HN 0.409 nan 8.250 nan 0.000 0.442 215 L N 1.534 122.721 121.223 -0.059 0.000 2.056 215 L HA -0.123 4.231 4.340 0.023 0.000 0.207 215 L C 1.846 178.694 176.870 -0.037 0.000 1.078 215 L CA 1.480 56.293 54.840 -0.045 0.000 0.749 215 L CB -0.385 41.640 42.059 -0.057 0.000 0.901 215 L HN 0.100 nan 8.230 nan 0.000 0.433 216 L N -0.554 120.643 121.223 -0.045 0.000 2.042 216 L HA -0.177 4.177 4.340 0.023 0.000 0.210 216 L C 2.048 178.903 176.870 -0.025 0.000 1.076 216 L CA 0.862 55.682 54.840 -0.033 0.000 0.749 216 L CB -0.575 41.463 42.059 -0.036 0.000 0.893 216 L HN 0.300 nan 8.230 nan 0.000 0.432 221 G N 0.000 108.795 108.800 -0.008 0.000 5.446 221 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 221 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 221 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925