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 1vgk_1_C DATA FIRST_RESID 1 DATA SEQUENCE SYVNTNMGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.644 174.600 0.073 0.000 1.055 1 S CA 0.000 58.234 58.200 0.057 0.000 1.107 1 S CB 0.000 63.239 63.200 0.065 0.000 0.593 2 Y N 3.210 123.510 120.300 -0.000 0.000 2.397 2 Y HA 0.564 5.114 4.550 -0.000 0.000 0.335 2 Y C -0.218 175.682 175.900 -0.000 0.000 1.213 2 Y CA 0.714 58.814 58.100 -0.000 0.000 1.391 2 Y CB 1.129 39.589 38.460 -0.000 0.000 1.293 2 Y HN 0.130 nan 8.280 nan 0.000 0.557 3 V N 6.622 126.360 119.914 -0.294 0.000 2.888 3 V HA 0.362 4.482 4.120 0.000 0.000 0.309 3 V C -1.058 174.960 176.094 -0.127 0.000 1.114 3 V CA -1.067 61.172 62.300 -0.101 0.000 0.940 3 V CB 1.942 33.709 31.823 -0.093 0.000 1.021 3 V HN 0.922 nan 8.190 nan 0.000 0.426 4 N N 2.563 121.281 118.700 0.030 0.000 2.525 4 N HA 0.259 4.999 4.740 0.000 0.000 0.271 4 N C -0.259 175.252 175.510 0.001 0.000 1.194 4 N CA -0.058 53.024 53.050 0.053 0.000 0.964 4 N CB 1.229 39.762 38.487 0.076 0.000 1.126 4 N HN 0.697 nan 8.380 nan 0.000 0.452 5 T N 1.835 116.394 114.554 0.009 0.000 2.832 5 T HA 0.051 4.401 4.350 0.000 0.000 0.296 5 T C 1.562 176.266 174.700 0.006 0.000 0.968 5 T CA -0.665 61.432 62.100 -0.004 0.000 1.107 5 T CB 0.485 69.354 68.868 0.001 0.000 0.916 5 T HN 0.561 nan 8.240 nan 0.000 0.517 6 N N 4.041 122.741 118.700 -0.000 0.000 2.178 6 N HA -0.009 4.731 4.740 0.000 0.000 0.189 6 N C 0.532 176.045 175.510 0.005 0.000 1.048 6 N CA 0.817 53.870 53.050 0.004 0.000 0.855 6 N CB -0.292 38.196 38.487 0.001 0.000 1.028 6 N HN 0.426 nan 8.380 nan 0.000 0.441 7 M N 0.936 120.537 119.600 0.002 0.000 2.240 7 M HA 0.285 4.765 4.480 0.000 0.000 0.333 7 M C 0.852 177.154 176.300 0.004 0.000 1.110 7 M CA -0.319 54.983 55.300 0.003 0.000 1.173 7 M CB 0.661 33.262 32.600 0.001 0.000 1.458 7 M HN 0.274 nan 8.290 nan 0.000 0.458 8 G N 1.565 110.368 108.800 0.005 0.000 2.527 8 G HA2 0.358 4.318 3.960 0.000 0.000 0.248 8 G HA3 0.358 4.318 3.960 0.000 0.000 0.248 8 G C -0.269 174.634 174.900 0.004 0.000 1.231 8 G CA -0.639 44.465 45.100 0.006 0.000 0.838 8 G HN 0.638 nan 8.290 nan 0.000 0.570 9 L N 0.000 121.226 121.223 0.005 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.842 54.840 0.003 0.000 0.813 9 L CB 0.000 42.062 42.059 0.004 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502