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 1sna_1_B DATA FIRST_RESID 201 DATA SEQUENCE YRIXSYDFXD ELXKLLRQAX 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 58.174 58.100 0.124 0.000 1.940 201 Y CB 0.000 38.562 38.460 0.170 0.000 1.050 202 R N 2.204 122.847 120.500 0.239 0.000 2.664 202 R HA 0.799 5.140 4.340 0.002 0.000 0.286 202 R C -0.429 175.975 176.300 0.173 0.000 0.967 202 R CA -0.769 55.452 56.100 0.202 0.000 0.933 202 R CB 2.509 32.878 30.300 0.114 0.000 1.146 202 R HN 0.562 nan 8.270 nan 0.000 0.468 206 Y N 3.615 123.952 120.300 0.061 0.000 2.335 206 Y HA 0.541 5.092 4.550 0.002 0.000 0.331 206 Y C -0.151 175.819 175.900 0.117 0.000 1.094 206 Y CA -0.115 58.037 58.100 0.086 0.000 1.253 206 Y CB 0.860 39.385 38.460 0.108 0.000 1.203 206 Y HN 0.183 nan 8.280 nan 0.000 0.508 207 D N 7.032 127.362 120.400 -0.116 0.000 2.494 207 D HA 0.034 4.675 4.640 0.002 0.000 0.217 207 D C -0.370 175.955 176.300 0.041 0.000 1.153 207 D CA -0.068 53.932 54.000 0.001 0.000 0.954 207 D CB -0.538 40.218 40.800 -0.074 0.000 1.034 207 D HN 0.385 nan 8.370 nan 0.000 0.518 211 E N 0.607 120.688 120.200 -0.200 0.000 2.077 211 E HA -0.034 4.317 4.350 0.002 0.000 0.193 211 E C 1.295 177.759 176.600 -0.225 0.000 0.989 211 E CA 0.402 56.680 56.400 -0.204 0.000 0.800 211 E CB -0.197 29.387 29.700 -0.194 0.000 0.746 211 E HN 0.333 nan 8.360 nan 0.000 0.452 215 L N 2.822 124.007 121.223 -0.064 0.000 2.046 215 L HA -0.017 4.324 4.340 0.002 0.000 0.208 215 L C 1.850 178.697 176.870 -0.039 0.000 1.077 215 L CA 1.686 56.496 54.840 -0.050 0.000 0.747 215 L CB -0.446 41.574 42.059 -0.064 0.000 0.896 215 L HN 0.222 nan 8.230 nan 0.000 0.432 216 L N -0.745 120.452 121.223 -0.044 0.000 2.042 216 L HA -0.230 4.111 4.340 0.002 0.000 0.210 216 L C 2.786 179.642 176.870 -0.022 0.000 1.076 216 L CA 1.566 56.388 54.840 -0.030 0.000 0.749 216 L CB -0.573 41.468 42.059 -0.030 0.000 0.893 216 L HN 0.301 nan 8.230 nan 0.000 0.432 217 R N 0.387 120.873 120.500 -0.024 0.000 2.075 217 R HA -0.147 4.194 4.340 0.002 0.000 0.232 217 R C 2.218 178.508 176.300 -0.016 0.000 1.126 217 R CA 1.515 57.604 56.100 -0.018 0.000 0.963 217 R CB -0.384 29.904 30.300 -0.019 0.000 0.858 217 R HN 0.354 nan 8.270 nan 0.000 0.435 218 Q N -0.185 119.604 119.800 -0.018 0.000 2.135 218 Q HA 0.019 4.361 4.340 0.002 0.000 0.204 218 Q C 0.605 176.598 176.000 -0.011 0.000 0.981 218 Q CA 1.335 57.129 55.803 -0.015 0.000 0.856 218 Q CB -0.170 28.558 28.738 -0.016 0.000 0.902 218 Q HN 0.416 nan 8.270 nan 0.000 0.425 221 G N 0.000 108.796 108.800 -0.006 0.000 5.446 221 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 221 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 221 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925