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 1tsu_1_P DATA FIRST_RESID 2 DATA SEQUENCE RQANFLGK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.016 0.000 0.893 2 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 Q N 0.359 120.171 119.800 0.019 0.000 2.444 3 Q HA 0.789 5.128 4.340 -0.002 0.000 0.251 3 Q C -0.251 175.770 176.000 0.034 0.000 0.939 3 Q CA -0.157 55.661 55.803 0.026 0.000 0.740 3 Q CB 1.527 30.277 28.738 0.021 0.000 1.308 3 Q HN 2.409 nan 8.270 nan 0.000 0.461 4 A N 2.330 125.177 122.820 0.045 0.000 3.095 4 A HA 0.345 4.664 4.320 -0.002 0.000 0.301 4 A C 0.187 177.834 177.584 0.104 0.000 1.432 4 A CA -0.521 51.553 52.037 0.063 0.000 1.140 4 A CB -0.492 18.538 19.000 0.049 0.000 1.174 4 A HN 0.771 nan 8.150 nan 0.000 0.546 5 N N 1.475 120.223 118.700 0.079 0.000 2.648 5 N HA -0.067 4.672 4.740 -0.002 0.000 0.210 5 N C 0.138 175.703 175.510 0.093 0.000 1.464 5 N CA 0.225 53.316 53.050 0.068 0.000 0.890 5 N CB -0.277 38.229 38.487 0.032 0.000 1.179 5 N HN 0.762 nan 8.380 nan 0.000 0.476 6 F N 1.116 121.066 119.950 -0.000 0.000 2.626 6 F HA 0.080 4.607 4.527 -0.000 0.000 0.354 6 F C -0.177 175.623 175.800 -0.000 0.000 1.168 6 F CA 0.292 58.292 58.000 -0.000 0.000 1.368 6 F CB 0.419 39.419 39.000 -0.000 0.000 1.092 6 F HN -0.039 nan 8.300 nan 0.000 0.612 7 L N 4.105 124.651 121.223 -1.129 0.000 2.641 7 L HA 0.503 4.842 4.340 -0.002 0.000 0.261 7 L C -0.595 175.854 176.870 -0.701 0.000 0.926 7 L CA -0.544 53.843 54.840 -0.755 0.000 0.917 7 L CB 2.090 43.947 42.059 -0.338 0.000 1.361 7 L HN 0.928 nan 8.230 nan 0.000 0.417 8 G N 1.463 109.949 108.800 -0.524 0.000 2.707 8 G HA2 0.874 4.833 3.960 -0.002 0.000 0.299 8 G HA3 0.874 4.833 3.960 -0.002 0.000 0.299 8 G C -1.020 173.789 174.900 -0.152 0.000 1.442 8 G CA 0.459 45.395 45.100 -0.272 0.000 1.009 8 G HN 0.788 nan 8.290 nan 0.000 0.515 9 K N 0.000 120.341 120.400 -0.098 0.000 2.780 9 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 9 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 9 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543