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 1gg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N -0.122 108.678 108.800 -0.000 0.000 2.175 2 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.265 2 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.265 2 G C -0.156 174.744 174.900 -0.000 0.000 0.979 2 G CA 0.556 45.656 45.100 -0.000 0.000 0.663 2 G HN 1.994 10.284 8.290 -0.000 0.000 0.533 3 V N 1.946 121.860 119.914 -0.000 0.000 2.284 3 V HA 0.390 4.510 4.120 -0.000 0.000 0.274 3 V C -1.463 174.631 176.094 -0.000 0.000 1.023 3 V CA -1.547 60.752 62.300 -0.000 0.000 0.808 3 V CB 1.195 33.018 31.823 -0.000 0.000 1.035 3 V HN 0.223 8.413 8.190 -0.000 0.000 0.445 4 P HA 0.239 4.659 4.420 -0.000 0.000 0.266 4 P C 0.934 178.234 177.300 -0.000 0.000 1.195 4 P CA -0.067 63.033 63.100 -0.000 0.000 0.768 4 P CB 1.100 32.800 31.700 -0.000 0.000 0.838 5 A N 3.273 126.093 122.820 -0.000 0.000 1.930 5 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 5 A C 1.003 178.587 177.584 -0.000 0.000 1.175 5 A CA 0.908 52.945 52.037 -0.000 0.000 0.627 5 A CB -0.611 18.389 19.000 -0.000 0.000 0.815 5 A HN 0.586 8.736 8.150 -0.000 0.000 0.443 6 I N 0.625 121.195 120.570 -0.000 0.000 2.306 6 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 6 I C 0.189 176.306 176.117 -0.000 0.000 1.036 6 I CA -0.297 61.003 61.300 -0.000 0.000 1.221 6 I CB 1.225 39.225 38.000 -0.000 0.000 1.385 6 I HN 0.320 8.530 8.210 -0.000 0.000 0.472 7 Q N 8.404 128.204 119.800 -0.000 0.000 2.255 7 Q HA 0.149 4.489 4.340 -0.000 0.000 0.280 7 Q C -1.982 174.018 176.000 -0.000 0.000 1.068 7 Q CA -1.326 54.477 55.803 -0.000 0.000 0.911 7 Q CB 0.691 29.429 28.738 -0.000 0.000 1.157 7 Q HN 0.353 8.623 8.270 -0.000 0.000 0.380 8 P HA 0.068 4.488 4.420 -0.000 0.000 0.271 8 P C -1.213 176.087 177.300 -0.000 0.000 1.218 8 P CA -0.184 62.916 63.100 -0.000 0.000 0.780 8 P CB 0.881 32.581 31.700 -0.000 0.000 0.901 9 V N 3.621 123.535 119.914 -0.000 0.000 2.443 9 V HA 0.208 4.328 4.120 -0.000 0.000 0.293 9 V C 0.460 176.554 176.094 -0.000 0.000 1.021 9 V CA -0.737 61.563 62.300 -0.000 0.000 0.848 9 V CB 1.545 33.368 31.823 -0.000 0.000 0.998 9 V HN 0.441 8.631 8.190 -0.000 0.000 0.424 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502