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 2p1o_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVVGWPPVRN YRK 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 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1 Q C 0.000 176.043 176.000 0.071 0.000 1.003 1 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 1 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 2 V N 0.613 120.592 119.914 0.109 0.000 2.735 2 V HA 0.384 4.504 4.120 -0.000 0.000 0.310 2 V C -0.058 176.114 176.094 0.131 0.000 1.061 2 V CA -0.934 61.429 62.300 0.104 0.000 0.913 2 V CB 2.083 33.969 31.823 0.106 0.000 1.005 2 V HN 0.613 8.803 8.190 0.000 0.000 0.428 3 V N 4.205 124.177 119.914 0.097 0.000 2.540 3 V HA 0.339 4.459 4.120 -0.000 0.000 0.297 3 V C 1.462 177.634 176.094 0.130 0.000 1.024 3 V CA 1.563 63.918 62.300 0.092 0.000 1.105 3 V CB 0.179 32.041 31.823 0.064 0.000 0.938 3 V HN 1.380 9.570 8.190 0.000 0.000 0.482 4 G N 3.606 112.475 108.800 0.114 0.000 2.155 4 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 4 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 4 G C -0.096 174.912 174.900 0.180 0.000 0.983 4 G CA 0.267 45.436 45.100 0.114 0.000 0.676 4 G HN 0.745 9.035 8.290 0.000 0.000 0.528 5 W N 1.079 122.381 121.300 0.004 0.000 2.656 5 W HA 0.531 5.191 4.660 -0.000 0.000 0.327 5 W C -2.189 174.333 176.519 0.004 0.000 1.041 5 W CA -1.898 55.449 57.345 0.003 0.000 1.229 5 W CB 1.835 31.297 29.460 0.003 0.000 1.397 5 W HN 0.035 8.215 8.180 0.000 0.000 0.479 6 P HA 0.111 4.531 4.420 0.000 0.000 0.270 6 P C -2.379 174.473 177.300 -0.747 0.000 1.223 6 P CA -0.906 61.466 63.100 -1.213 0.000 0.785 6 P CB 0.077 31.346 31.700 -0.719 0.000 0.923 7 P HA 0.043 4.463 4.420 0.000 0.000 0.244 7 P C -0.497 176.637 177.300 -0.277 0.000 1.769 7 P CA 0.110 62.958 63.100 -0.420 0.000 1.102 7 P CB -0.170 31.302 31.700 -0.379 0.000 1.937 8 V N 0.327 120.111 119.914 -0.217 0.000 3.074 8 V HA 0.513 4.633 4.120 -0.000 0.000 0.314 8 V C 1.229 177.252 176.094 -0.119 0.000 1.117 8 V CA -1.111 61.096 62.300 -0.156 0.000 1.014 8 V CB 2.655 34.388 31.823 -0.151 0.000 1.057 8 V HN 0.040 8.230 8.190 0.000 0.000 0.438 9 R N -0.117 120.314 120.500 -0.115 0.000 2.276 9 R HA 0.168 4.508 4.340 -0.000 0.000 0.196 9 R C -0.035 176.163 176.300 -0.170 0.000 0.961 9 R CA 0.070 56.092 56.100 -0.130 0.000 1.024 9 R CB -0.226 29.996 30.300 -0.130 0.000 0.940 9 R HN 0.811 9.081 8.270 0.000 0.000 0.480 10 N N 1.330 119.948 118.700 -0.136 0.000 2.293 10 N HA -0.116 4.624 4.740 -0.000 0.000 0.253 10 N C -0.537 174.928 175.510 -0.075 0.000 1.248 10 N CA 0.644 53.624 53.050 -0.117 0.000 0.845 10 N CB 0.032 38.486 38.487 -0.055 0.000 1.073 10 N HN 0.076 8.456 8.380 0.000 0.000 0.464 11 Y N 1.004 121.292 120.300 -0.019 0.000 2.702 11 Y HA -0.081 4.469 4.550 0.000 0.000 0.336 11 Y C 1.585 177.477 175.900 -0.013 0.000 1.235 11 Y CA -0.020 58.072 58.100 -0.013 0.000 1.492 11 Y CB 0.568 39.022 38.460 -0.010 0.000 1.308 11 Y HN 0.221 8.501 8.280 0.000 0.000 0.589 12 R N 3.164 123.772 120.500 0.181 0.000 2.679 12 R HA 0.108 4.448 4.340 -0.000 0.000 0.269 12 R C 0.329 176.671 176.300 0.070 0.000 1.076 12 R CA -0.739 55.416 56.100 0.092 0.000 1.160 12 R CB 0.544 30.883 30.300 0.066 0.000 1.054 12 R HN 0.643 8.913 8.270 0.000 0.000 0.507 13 K N 0.000 120.426 120.400 0.043 0.000 0.000 13 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 13 K CA 0.000 56.306 56.287 0.032 0.000 0.000 13 K CB 0.000 32.512 32.500 0.021 0.000 0.000 13 K HN 0.000 8.250 8.250 0.000 0.000 0.000