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 3gjo_1_G DATA FIRST_RESID 5476 DATA SEQUENCE PSKIPTPQ 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 5476 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5476 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5476 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5476 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 5477 S N 0.700 116.400 115.700 -0.000 0.000 2.572 5477 S HA 0.271 4.741 4.470 -0.000 0.000 0.279 5477 S C 0.442 175.042 174.600 -0.000 0.000 1.341 5477 S CA 0.048 58.248 58.200 -0.000 0.000 1.043 5477 S CB 0.917 64.117 63.200 -0.000 0.000 0.887 5477 S HN 0.432 8.742 8.310 -0.000 0.000 0.516 5478 K N 2.005 122.405 120.400 -0.000 0.000 2.387 5478 K HA 0.435 4.755 4.320 -0.000 0.000 0.203 5478 K C -0.450 176.150 176.600 -0.000 0.000 1.030 5478 K CA -0.057 56.230 56.287 -0.000 0.000 1.099 5478 K CB 0.088 32.588 32.500 -0.000 0.000 0.863 5478 K HN 0.664 8.914 8.250 -0.000 0.000 0.529 5479 I N 3.226 123.796 120.570 -0.000 0.000 2.587 5479 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 5479 I C -1.866 174.251 176.117 -0.000 0.000 1.134 5479 I CA -1.827 59.473 61.300 -0.000 0.000 1.410 5479 I CB 0.073 38.074 38.000 -0.000 0.000 1.392 5479 I HN -0.067 8.143 8.210 -0.000 0.000 0.545 5480 P HA 0.077 4.497 4.420 -0.000 0.000 0.266 5480 P C -0.601 176.699 177.300 -0.000 0.000 1.195 5480 P CA 0.027 63.127 63.100 -0.000 0.000 0.768 5480 P CB 0.396 32.096 31.700 -0.000 0.000 0.838 5481 T N 2.562 117.116 114.554 -0.000 0.000 2.945 5481 T HA 0.602 4.952 4.350 -0.000 0.000 0.286 5481 T C -2.093 172.607 174.700 -0.000 0.000 1.025 5481 T CA -1.217 60.883 62.100 -0.000 0.000 1.039 5481 T CB 0.302 69.170 68.868 -0.000 0.000 1.068 5481 T HN 0.293 8.533 8.240 -0.000 0.000 0.497 5482 P HA 0.391 4.811 4.420 -0.000 0.000 0.279 5482 P C -0.251 177.049 177.300 -0.000 0.000 1.252 5482 P CA -0.783 62.317 63.100 -0.000 0.000 0.811 5482 P CB 0.607 32.307 31.700 -0.000 0.000 1.035 5483 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 5483 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 5483 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 5483 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 5483 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481