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 1xof_1_B DATA FIRST_RESID 201 DATA SEQUENCE YRIXSYDFXD KFKKLLRKAX 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 0.000 175.998 175.900 0.163 0.000 1.272 201 Y CA 0.000 58.172 58.100 0.120 0.000 1.940 201 Y CB 0.000 38.559 38.460 0.165 0.000 1.050 202 R N 2.933 123.579 120.500 0.243 0.000 2.750 202 R HA 0.751 5.092 4.340 0.001 0.000 0.281 202 R C -0.811 175.590 176.300 0.167 0.000 0.972 202 R CA -1.042 55.190 56.100 0.219 0.000 0.912 202 R CB 2.495 32.882 30.300 0.145 0.000 1.187 202 R HN 0.302 nan 8.270 nan 0.000 0.464 206 Y N 3.672 124.010 120.300 0.064 0.000 2.359 206 Y HA 0.525 5.075 4.550 0.001 0.000 0.334 206 Y C -0.061 175.911 175.900 0.119 0.000 1.058 206 Y CA -0.259 57.892 58.100 0.085 0.000 1.244 206 Y CB 0.767 39.286 38.460 0.098 0.000 1.187 206 Y HN 0.181 nan 8.280 nan 0.000 0.510 207 D N 7.357 127.702 120.400 -0.091 0.000 2.483 207 D HA 0.018 4.658 4.640 0.001 0.000 0.220 207 D C -0.241 176.157 176.300 0.163 0.000 1.173 207 D CA -0.018 54.011 54.000 0.048 0.000 0.964 207 D CB -0.651 40.116 40.800 -0.055 0.000 1.046 207 D HN 0.428 nan 8.370 nan 0.000 0.517 211 K N 0.138 120.498 120.400 -0.067 0.000 2.148 211 K HA -0.019 4.302 4.320 0.001 0.000 0.204 211 K C 1.882 178.411 176.600 -0.118 0.000 1.050 211 K CA 0.931 57.167 56.287 -0.085 0.000 0.942 211 K CB -0.223 32.259 32.500 -0.030 0.000 0.724 211 K HN 0.244 nan 8.250 nan 0.000 0.446 212 F N 2.734 122.467 119.950 -0.363 0.000 2.146 212 F HA -0.138 4.390 4.527 0.001 0.000 0.298 212 F C 2.358 178.072 175.800 -0.143 0.000 1.096 212 F CA 1.413 59.211 58.000 -0.337 0.000 1.275 212 F CB -0.076 38.658 39.000 -0.443 0.000 1.008 212 F HN -0.139 nan 8.300 nan 0.000 0.480 213 K N 0.475 120.795 120.400 -0.132 0.000 2.057 213 K HA -0.194 4.127 4.320 0.001 0.000 0.207 213 K C 2.084 178.568 176.600 -0.193 0.000 1.049 213 K CA 1.575 57.761 56.287 -0.169 0.000 0.931 213 K CB -0.091 32.394 32.500 -0.024 0.000 0.714 213 K HN 0.233 nan 8.250 nan 0.000 0.440 214 K N 0.837 121.152 120.400 -0.141 0.000 2.097 214 K HA -0.135 4.186 4.320 0.001 0.000 0.206 214 K C 2.181 178.693 176.600 -0.148 0.000 1.049 214 K CA 1.338 57.555 56.287 -0.117 0.000 0.933 214 K CB -0.198 32.253 32.500 -0.082 0.000 0.717 214 K HN 0.243 nan 8.250 nan 0.000 0.442 215 L N 0.838 121.941 121.223 -0.199 0.000 2.056 215 L HA -0.149 4.192 4.340 0.001 0.000 0.207 215 L C 1.955 178.676 176.870 -0.247 0.000 1.078 215 L CA 1.259 55.982 54.840 -0.196 0.000 0.749 215 L CB -0.209 41.742 42.059 -0.180 0.000 0.901 215 L HN 0.120 nan 8.230 nan 0.000 0.433 216 L N -0.239 120.747 121.223 -0.395 0.000 2.079 216 L HA -0.214 4.127 4.340 0.001 0.000 0.210 216 L C 2.855 179.616 176.870 -0.182 0.000 1.081 216 L CA 1.098 55.740 54.840 -0.330 0.000 0.752 216 L CB -0.475 41.345 42.059 -0.398 0.000 0.896 216 L HN 0.271 nan 8.230 nan 0.000 0.433 217 R N 0.287 120.694 120.500 -0.155 0.000 2.066 217 R HA -0.078 4.263 4.340 0.001 0.000 0.232 217 R C 2.248 178.500 176.300 -0.080 0.000 1.131 217 R CA 1.181 57.222 56.100 -0.098 0.000 0.955 217 R CB -0.310 29.940 30.300 -0.083 0.000 0.851 217 R HN 0.228 nan 8.270 nan 0.000 0.432 218 K N 0.219 120.569 120.400 -0.084 0.000 2.063 218 K HA -0.040 4.281 4.320 0.001 0.000 0.208 218 K C 1.098 177.665 176.600 -0.055 0.000 1.048 218 K CA 1.196 57.446 56.287 -0.061 0.000 0.928 218 K CB -0.276 32.189 32.500 -0.057 0.000 0.713 218 K HN 0.191 nan 8.250 nan 0.000 0.442 221 G N 0.000 108.785 108.800 -0.026 0.000 5.446 221 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 221 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 221 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925