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 1yc5_1_B DATA FIRST_RESID 373 DATA SEQUENCE KGQSTSRHKX LMF 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 373 K HA 0.000 nan 4.320 nan 0.000 0.191 373 K C 0.000 176.594 176.600 -0.009 0.000 0.988 373 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 373 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 374 G N 2.148 110.942 108.800 -0.010 0.000 3.180 374 G HA2 0.222 4.182 3.960 0.001 0.000 0.252 374 G HA3 0.222 4.182 3.960 0.001 0.000 0.252 374 G C 0.676 175.554 174.900 -0.038 0.000 0.871 374 G CA -0.045 45.044 45.100 -0.018 0.000 1.979 374 G HN 0.601 nan 8.290 nan 0.000 0.624 375 Q N 1.015 120.794 119.800 -0.035 0.000 2.234 375 Q HA -0.173 4.168 4.340 0.001 0.000 0.206 375 Q C 2.772 178.726 176.000 -0.077 0.000 0.980 375 Q CA 1.484 57.261 55.803 -0.044 0.000 0.869 375 Q CB -0.539 28.180 28.738 -0.033 0.000 0.912 375 Q HN 0.725 nan 8.270 nan 0.000 0.436 376 S N 0.441 116.091 115.700 -0.084 0.000 2.420 376 S HA -0.186 4.285 4.470 0.001 0.000 0.237 376 S C 2.019 176.414 174.600 -0.341 0.000 1.023 376 S CA 1.802 59.923 58.200 -0.131 0.000 0.991 376 S CB -0.896 62.267 63.200 -0.062 0.000 0.792 376 S HN 0.569 nan 8.310 nan 0.000 0.488 377 T N -0.805 113.550 114.554 -0.332 0.000 2.962 377 T HA 0.020 4.371 4.350 0.001 0.000 0.270 377 T C 1.850 176.316 174.700 -0.389 0.000 1.088 377 T CA 1.289 63.072 62.100 -0.530 0.000 1.127 377 T CB -0.862 67.905 68.868 -0.168 0.000 0.883 377 T HN 0.390 nan 8.240 nan 0.000 0.493 378 S N 1.655 117.239 115.700 -0.194 0.000 2.419 378 S HA -0.026 4.445 4.470 0.001 0.000 0.233 378 S C 2.069 176.643 174.600 -0.044 0.000 1.016 378 S CA 0.772 58.933 58.200 -0.065 0.000 0.974 378 S CB -0.297 62.905 63.200 0.004 0.000 0.786 378 S HN 0.597 nan 8.310 nan 0.000 0.492 379 R N 0.156 120.580 120.500 -0.127 0.000 2.280 379 R HA 0.018 4.359 4.340 0.001 0.000 0.207 379 R C 1.374 177.741 176.300 0.112 0.000 1.043 379 R CA 0.864 56.959 56.100 -0.009 0.000 1.006 379 R CB -0.271 30.025 30.300 -0.007 0.000 0.885 379 R HN 0.653 nan 8.270 nan 0.000 0.467 380 H N -0.509 118.583 119.070 0.036 0.000 2.563 380 H HA 0.154 4.710 4.556 0.001 0.000 0.264 380 H C 0.420 175.763 175.328 0.024 0.000 0.957 380 H CA -0.094 55.970 56.048 0.026 0.000 1.173 380 H CB 0.477 30.251 29.762 0.019 0.000 1.420 380 H HN -0.025 nan 8.280 nan 0.000 0.551 384 M N 2.642 122.003 119.600 -0.398 0.000 2.108 384 M HA 0.551 5.032 4.480 0.001 0.000 0.354 384 M C -1.441 174.597 176.300 -0.435 0.000 1.229 384 M CA 0.015 55.146 55.300 -0.282 0.000 1.081 384 M CB 0.608 33.116 32.600 -0.153 0.000 1.606 384 M HN 0.444 nan 8.290 nan 0.000 0.467 385 F N 0.000 119.950 119.950 0.001 0.000 0.000 385 F HA 0.000 4.527 4.527 0.000 0.000 0.000 385 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 385 F CB 0.000 38.999 39.000 -0.001 0.000 0.000 385 F HN 0.000 nan 8.300 nan 0.000 0.000