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 1aqc_1_D DATA FIRST_RESID 3 DATA SEQUENCE GYENPTYKFF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.658 174.900 -0.404 0.000 0.946 3 G CA 0.000 44.947 45.100 -0.255 0.000 0.502 4 Y N 0.324 120.617 120.300 -0.011 0.000 2.341 4 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 4 Y C 0.371 176.264 175.900 -0.011 0.000 0.965 4 Y CA -0.818 57.278 58.100 -0.005 0.000 1.108 4 Y CB 2.495 40.955 38.460 0.000 0.000 1.180 4 Y HN 0.636 nan 8.280 nan 0.000 0.458 5 E N 2.302 122.582 120.200 0.132 0.000 2.175 5 E HA 0.211 4.561 4.350 0.000 0.000 0.278 5 E C -0.916 175.748 176.600 0.107 0.000 0.969 5 E CA -0.786 55.660 56.400 0.077 0.000 0.796 5 E CB 0.749 30.474 29.700 0.042 0.000 1.104 5 E HN 0.553 nan 8.360 nan 0.000 0.395 6 N N 6.021 124.780 118.700 0.098 0.000 2.415 6 N HA 0.137 4.877 4.740 0.000 0.000 0.246 6 N C -1.768 173.849 175.510 0.178 0.000 1.078 6 N CA -2.124 51.007 53.050 0.134 0.000 0.942 6 N CB 1.178 39.746 38.487 0.135 0.000 1.140 6 N HN 0.385 nan 8.380 nan 0.000 0.501 7 P HA -0.099 nan 4.420 nan 0.000 0.223 7 P C 0.548 178.062 177.300 0.357 0.000 1.144 7 P CA 1.129 64.355 63.100 0.211 0.000 0.783 7 P CB 0.326 32.158 31.700 0.220 0.000 0.771 8 T N -1.551 113.236 114.554 0.390 0.000 3.014 8 T HA -0.095 4.255 4.350 0.000 0.000 0.263 8 T C 1.592 176.601 174.700 0.514 0.000 1.078 8 T CA 0.424 62.855 62.100 0.551 0.000 1.135 8 T CB -0.860 68.227 68.868 0.365 0.000 0.895 8 T HN 0.076 nan 8.240 nan 0.000 0.480 9 Y N 2.878 123.314 120.300 0.226 0.000 2.128 9 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 9 Y C 2.616 178.603 175.900 0.145 0.000 1.154 9 Y CA 2.180 60.381 58.100 0.169 0.000 1.149 9 Y CB -0.582 37.928 38.460 0.083 0.000 0.976 9 Y HN 0.157 nan 8.280 nan 0.000 0.505 10 K N -0.255 120.168 120.400 0.039 0.000 2.360 10 K HA -0.126 4.194 4.320 0.000 0.000 0.201 10 K C 1.526 177.950 176.600 -0.294 0.000 1.046 10 K CA 1.713 57.886 56.287 -0.189 0.000 0.945 10 K CB -1.681 30.674 32.500 -0.242 0.000 0.750 10 K HN 0.552 nan 8.250 nan 0.000 0.464 11 F N -1.063 118.875 119.950 -0.020 0.000 2.710 11 F HA 0.338 4.865 4.527 0.000 0.000 0.298 11 F C 0.569 176.156 175.800 -0.354 0.000 1.137 11 F CA -0.233 57.662 58.000 -0.175 0.000 1.444 11 F CB -0.024 38.849 39.000 -0.212 0.000 1.111 11 F HN 0.129 nan 8.300 nan 0.000 0.580 12 F N 0.000 119.937 119.950 -0.021 0.000 2.286 12 F HA 0.000 4.527 4.527 0.000 0.000 0.279 12 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 12 F CB 0.000 38.963 39.000 -0.061 0.000 1.145 12 F HN 0.000 nan 8.300 nan 0.000 0.574