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 1rtf_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRQYS 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.005 174.990 0.024 0.000 1.270 1 C CA 0.000 59.027 59.018 0.015 0.000 1.963 1 C CB 0.000 27.747 27.740 0.012 0.000 2.134 2 G N 3.128 111.939 108.800 0.019 0.000 2.175 2 G HA2 -0.236 nan 3.960 nan 0.000 0.265 2 G HA3 -0.236 nan 3.960 nan 0.000 0.265 2 G C -1.252 173.680 174.900 0.053 0.000 0.979 2 G CA 0.394 45.513 45.100 0.030 0.000 0.663 2 G HN 0.369 8.664 8.290 0.008 0.000 0.533 3 L N -0.716 120.534 121.223 0.044 0.000 2.334 3 L HA 0.189 nan 4.340 nan 0.000 0.277 3 L C -0.309 176.516 176.870 -0.075 0.000 1.075 3 L CA -0.618 54.267 54.840 0.076 0.000 0.804 3 L CB 0.709 42.823 42.059 0.092 0.000 1.174 3 L HN -0.350 7.840 8.230 0.026 0.056 0.438 4 R N 1.877 122.188 120.500 -0.314 0.000 2.817 4 R HA 0.178 nan 4.340 nan 0.000 0.268 4 R C -1.738 174.228 176.300 -0.556 0.000 1.027 4 R CA -1.991 53.840 56.100 -0.448 0.000 0.928 4 R CB 1.615 31.628 30.300 -0.477 0.000 1.228 4 R HN 0.021 8.049 8.270 -0.403 0.000 0.469 5 Q N 0.965 120.576 119.800 -0.314 0.000 2.337 5 Q HA -0.091 nan 4.340 nan 0.000 0.255 5 Q C -0.920 174.946 176.000 -0.223 0.000 1.205 5 Q CA 0.540 56.234 55.803 -0.180 0.000 0.902 5 Q CB -0.588 28.092 28.738 -0.096 0.000 1.433 5 Q HN 0.314 8.440 8.270 -0.241 0.000 0.471 6 Y N 3.817 124.117 120.300 -0.000 0.000 2.462 6 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 6 Y C 0.050 175.950 175.900 -0.000 0.000 1.195 6 Y CA 0.447 58.547 58.100 -0.000 0.000 1.276 6 Y CB 0.048 38.508 38.460 -0.000 0.000 1.082 6 Y HN 0.242 8.559 8.280 0.061 0.000 0.514 7 S N 0.000 115.758 115.700 0.096 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 nan 58.200 nan 0.000 1.107 7 S CB 0.000 nan 63.200 nan 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517