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 1ffp_1_F DATA FIRST_RESID 1 DATA SEQUENCE SAVYNFATM 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 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 A N 3.873 126.706 122.820 0.020 0.000 2.445 2 A HA 0.617 4.937 4.320 0.000 0.000 0.242 2 A C 0.593 178.215 177.584 0.063 0.000 1.075 2 A CA -0.193 51.868 52.037 0.040 0.000 0.777 2 A CB 0.090 19.118 19.000 0.047 0.000 1.013 2 A HN 1.145 nan 8.150 nan 0.000 0.493 3 V N 0.526 120.487 119.914 0.080 0.000 3.376 3 V HA 0.132 4.252 4.120 0.000 0.000 0.303 3 V C -0.192 176.029 176.094 0.212 0.000 1.100 3 V CA 0.145 62.512 62.300 0.111 0.000 1.126 3 V CB 0.224 32.097 31.823 0.082 0.000 1.085 3 V HN 0.736 nan 8.190 nan 0.000 0.480 4 Y N 1.743 122.064 120.300 0.034 0.000 2.333 4 Y HA 0.449 4.999 4.550 0.000 0.000 0.324 4 Y C 0.020 175.964 175.900 0.074 0.000 1.033 4 Y CA -1.454 56.674 58.100 0.047 0.000 1.224 4 Y CB 0.795 39.285 38.460 0.050 0.000 1.120 4 Y HN 0.699 nan 8.280 nan 0.000 0.457 5 N N 3.862 122.507 118.700 -0.092 0.000 2.415 5 N HA 0.066 4.806 4.740 0.000 0.000 0.248 5 N C -0.027 175.460 175.510 -0.039 0.000 1.271 5 N CA 0.170 53.191 53.050 -0.048 0.000 0.913 5 N CB 0.515 38.967 38.487 -0.059 0.000 1.129 5 N HN 0.588 nan 8.380 nan 0.000 0.444 6 F N 0.751 120.631 119.950 -0.116 0.000 2.681 6 F HA 0.549 5.076 4.527 0.000 0.000 0.171 6 F C 0.601 176.345 175.800 -0.093 0.000 1.088 6 F CA -0.548 57.397 58.000 -0.093 0.000 0.948 6 F CB -0.675 38.301 39.000 -0.040 0.000 2.226 6 F HN 0.453 nan 8.300 nan 0.000 0.648 7 A N 1.110 123.785 122.820 -0.242 0.000 2.540 7 A HA 0.341 4.661 4.320 0.000 0.000 0.239 7 A C 0.341 177.868 177.584 -0.095 0.000 1.061 7 A CA 0.237 52.120 52.037 -0.256 0.000 0.758 7 A CB -1.054 17.867 19.000 -0.131 0.000 0.991 7 A HN 0.674 nan 8.150 nan 0.000 0.502 8 T N 1.517 116.003 114.554 -0.113 0.000 2.640 8 T HA 0.348 4.698 4.350 0.000 0.000 0.316 8 T C 0.732 175.410 174.700 -0.037 0.000 1.036 8 T CA -0.014 62.044 62.100 -0.071 0.000 1.009 8 T CB 0.106 68.930 68.868 -0.073 0.000 1.017 8 T HN 0.576 nan 8.240 nan 0.000 0.530 9 M N 0.000 119.585 119.600 -0.026 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 9 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411