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 2p1n_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 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.041 176.000 0.069 0.000 1.003 1 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 1 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 2 V N 0.120 120.099 119.914 0.108 0.000 2.823 2 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 2 V C 0.165 176.337 176.094 0.130 0.000 1.072 2 V CA -1.078 61.276 62.300 0.090 0.000 0.937 2 V CB 1.836 33.686 31.823 0.046 0.000 1.013 2 V HN 0.641 nan 8.190 nan 0.000 0.430 3 V N 2.938 122.909 119.914 0.094 0.000 2.599 3 V HA 0.393 4.513 4.120 -0.000 0.000 0.300 3 V C 1.547 177.724 176.094 0.138 0.000 1.034 3 V CA 1.639 63.996 62.300 0.096 0.000 1.115 3 V CB 0.297 32.159 31.823 0.065 0.000 0.934 3 V HN 1.444 nan 8.190 nan 0.000 0.485 4 G N 3.358 112.234 108.800 0.128 0.000 2.189 4 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 4 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 4 G C 0.024 175.063 174.900 0.232 0.000 0.975 4 G CA 0.427 45.611 45.100 0.140 0.000 0.644 4 G HN 0.735 nan 8.290 nan 0.000 0.537 5 W N 1.701 123.006 121.300 0.007 0.000 2.736 5 W HA 0.557 5.217 4.660 -0.000 0.000 0.335 5 W C -2.248 174.275 176.519 0.007 0.000 1.059 5 W CA -1.714 55.635 57.345 0.006 0.000 1.226 5 W CB 2.091 31.554 29.460 0.005 0.000 1.416 5 W HN 0.049 nan 8.180 nan 0.000 0.505 6 P HA 0.216 nan 4.420 nan 0.000 0.276 6 P C -2.600 174.241 177.300 -0.764 0.000 1.252 6 P CA -1.332 60.906 63.100 -1.437 0.000 0.802 6 P CB 0.771 31.886 31.700 -0.976 0.000 1.035 7 P HA 0.263 nan 4.420 nan 0.000 0.283 7 P C -0.702 176.439 177.300 -0.264 0.000 1.412 7 P CA -0.029 62.842 63.100 -0.382 0.000 0.912 7 P CB 0.616 32.131 31.700 -0.308 0.000 1.132 8 V N 4.935 124.740 119.914 -0.182 0.000 3.242 8 V HA 0.305 4.425 4.120 -0.000 0.000 0.298 8 V C 0.786 176.816 176.094 -0.108 0.000 1.352 8 V CA -0.716 61.495 62.300 -0.149 0.000 1.052 8 V CB 2.959 34.682 31.823 -0.167 0.000 1.101 8 V HN 0.297 nan 8.190 nan 0.000 0.446 9 R N 1.163 121.599 120.500 -0.106 0.000 2.466 9 R HA 0.261 4.601 4.340 -0.000 0.000 0.279 9 R C -0.013 176.193 176.300 -0.156 0.000 0.976 9 R CA -0.307 55.726 56.100 -0.112 0.000 1.081 9 R CB -0.099 30.136 30.300 -0.108 0.000 1.215 9 R HN 0.643 nan 8.270 nan 0.000 0.546 10 N N -0.022 118.601 118.700 -0.128 0.000 2.288 10 N HA -0.044 4.696 4.740 -0.000 0.000 0.237 10 N C 0.357 175.843 175.510 -0.040 0.000 1.311 10 N CA 0.179 53.154 53.050 -0.125 0.000 0.909 10 N CB 0.347 38.795 38.487 -0.065 0.000 1.167 10 N HN 0.064 nan 8.380 nan 0.000 0.476 11 Y N -0.613 119.677 120.300 -0.017 0.000 2.397 11 Y HA 0.138 4.688 4.550 0.000 0.000 0.292 11 Y C 0.293 176.190 175.900 -0.006 0.000 1.115 11 Y CA 0.266 58.360 58.100 -0.010 0.000 1.208 11 Y CB 0.521 38.976 38.460 -0.008 0.000 1.046 11 Y HN 0.170 nan 8.280 nan 0.000 0.552 12 R N 1.404 122.000 120.500 0.161 0.000 2.415 12 R HA 0.270 4.610 4.340 -0.000 0.000 0.292 12 R C -0.882 175.454 176.300 0.061 0.000 1.295 12 R CA -0.433 55.721 56.100 0.090 0.000 1.137 12 R CB 1.355 31.694 30.300 0.065 0.000 1.135 12 R HN -0.076 nan 8.270 nan 0.000 0.560 13 K N 0.000 120.436 120.400 0.060 0.000 0.000 13 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 13 K CA 0.000 56.319 56.287 0.053 0.000 0.000 13 K CB 0.000 32.529 32.500 0.049 0.000 0.000 13 K HN 0.000 nan 8.250 nan 0.000 0.000