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 1cbw_1_F DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 0.516 109.316 108.800 -0.000 0.000 2.212 2 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.267 2 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.267 2 G C -0.147 174.753 174.900 -0.000 0.000 1.002 2 G CA 0.691 45.791 45.100 -0.000 0.000 0.729 2 G HN 2.070 10.360 8.290 -0.000 0.000 0.517 3 V N 0.666 120.580 119.914 -0.000 0.000 2.398 3 V HA 0.405 4.525 4.120 -0.000 0.000 0.282 3 V C -1.655 174.439 176.094 -0.000 0.000 1.014 3 V CA -1.724 60.576 62.300 -0.000 0.000 0.838 3 V CB 1.605 33.428 31.823 -0.000 0.000 1.018 3 V HN 0.156 8.346 8.190 -0.000 0.000 0.432 4 P HA 0.283 4.703 4.420 -0.000 0.000 0.268 4 P C 0.882 178.182 177.300 -0.000 0.000 1.205 4 P CA 0.027 63.127 63.100 -0.000 0.000 0.771 4 P CB 1.150 32.850 31.700 -0.000 0.000 0.858 5 A N 3.403 126.223 122.820 -0.000 0.000 1.855 5 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 5 A C 0.951 178.535 177.584 -0.000 0.000 1.191 5 A CA 0.979 53.016 52.037 -0.000 0.000 0.613 5 A CB -0.828 18.172 19.000 -0.000 0.000 0.829 5 A HN 0.571 8.721 8.150 -0.000 0.000 0.442 6 I N 1.282 121.852 120.570 -0.000 0.000 2.325 6 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 6 I C -0.398 175.719 176.117 -0.000 0.000 1.019 6 I CA -0.506 60.794 61.300 -0.000 0.000 1.302 6 I CB 1.115 39.115 38.000 -0.000 0.000 1.401 6 I HN 0.271 8.481 8.210 -0.000 0.000 0.485 7 Q N 7.851 127.651 119.800 -0.000 0.000 2.288 7 Q HA 0.301 4.641 4.340 -0.000 0.000 0.254 7 Q C -2.041 173.959 176.000 -0.000 0.000 0.932 7 Q CA -1.732 54.071 55.803 -0.000 0.000 0.902 7 Q CB 0.531 29.269 28.738 -0.000 0.000 1.203 7 Q HN 0.397 8.667 8.270 -0.000 0.000 0.415 8 P HA 0.074 4.494 4.420 -0.000 0.000 0.267 8 P C -0.593 176.707 177.300 -0.000 0.000 1.205 8 P CA -0.091 63.009 63.100 -0.000 0.000 0.765 8 P CB 0.594 32.294 31.700 -0.000 0.000 0.828 9 V N 6.006 125.920 119.914 -0.000 0.000 2.432 9 V HA 0.126 4.246 4.120 -0.000 0.000 0.275 9 V C 0.501 176.595 176.094 -0.000 0.000 1.043 9 V CA -0.531 61.769 62.300 -0.000 0.000 0.925 9 V CB 0.469 32.292 31.823 -0.000 0.000 0.985 9 V HN 0.723 8.913 8.190 -0.000 0.000 0.466 10 L N 5.468 126.691 121.223 -0.000 0.000 3.000 10 L HA -0.153 4.187 4.340 -0.000 0.000 0.682 10 L C -0.377 176.493 176.870 -0.000 0.000 1.047 10 L CA 0.993 55.834 54.840 -0.000 0.000 1.334 10 L CB -1.430 40.629 42.059 -0.000 0.000 1.859 10 L HN 0.811 9.041 8.230 -0.000 0.000 0.890 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000