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 1hd9_22_A DATA FIRST_RESID 2 DATA SEQUENCE cTASIPPQcY 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 2 c HA 0.000 4.612 4.570 0.070 0.000 0.325 2 c C 0.000 174.119 174.090 0.049 0.000 1.270 2 c CA 0.000 56.359 56.329 0.050 0.000 1.963 2 c CB 0.000 42.533 42.510 0.038 0.000 2.134 3 T N -0.590 114.005 114.554 0.069 0.000 2.903 3 T HA -0.047 4.328 4.350 0.041 0.000 0.314 3 T C 0.945 175.668 174.700 0.037 0.000 1.078 3 T CA -0.488 61.645 62.100 0.055 0.000 1.114 3 T CB 0.800 69.717 68.868 0.082 0.000 0.987 3 T HN 0.613 8.910 8.240 0.096 0.000 0.548 4 A N 5.276 128.112 122.820 0.026 0.000 3.029 4 A HA 0.066 4.397 4.320 0.018 0.000 0.251 4 A C -0.964 176.632 177.584 0.020 0.000 1.749 4 A CA -0.145 51.903 52.037 0.019 0.000 1.386 4 A CB -1.903 17.105 19.000 0.012 0.000 1.043 4 A HN 0.400 8.564 8.150 0.022 0.000 0.638 5 S N -0.265 115.450 115.700 0.025 0.000 2.634 5 S HA 0.341 4.822 4.470 0.019 0.000 0.296 5 S C -1.722 172.889 174.600 0.018 0.000 1.104 5 S CA -1.421 56.792 58.200 0.023 0.000 0.920 5 S CB 2.447 65.666 63.200 0.032 0.000 1.111 5 S HN -0.036 8.205 8.310 0.029 0.086 0.493 6 I N -0.088 120.491 120.570 0.015 0.000 2.382 6 I HA 0.351 4.592 4.170 0.010 -0.065 0.286 6 I C -1.594 174.529 176.117 0.009 0.000 1.002 6 I CA -3.661 57.645 61.300 0.011 0.000 1.135 6 I CB -0.186 37.818 38.000 0.008 0.000 1.288 6 I HN 0.309 8.528 8.210 0.015 0.000 0.448 7 P HA 0.494 4.918 4.420 0.006 0.000 0.277 7 P C -2.772 174.534 177.300 0.010 0.000 1.240 7 P CA -1.786 61.318 63.100 0.006 0.000 0.798 7 P CB -0.265 31.436 31.700 0.002 0.000 0.979 8 P HA 0.003 4.535 4.420 0.023 -0.098 0.267 8 P C -1.696 175.613 177.300 0.015 0.000 1.205 8 P CA 0.073 63.184 63.100 0.017 0.000 0.765 8 P CB 0.782 32.490 31.700 0.015 0.000 0.828 9 Q N 4.170 123.987 119.800 0.027 0.000 2.397 9 Q HA 0.281 4.621 4.340 -0.001 0.000 0.275 9 Q C -1.962 174.066 176.000 0.046 0.000 1.090 9 Q CA -0.700 55.112 55.803 0.016 0.000 0.809 9 Q CB 3.960 32.696 28.738 -0.003 0.000 1.362 9 Q HN 0.016 8.311 8.270 0.041 0.000 0.431 10 c N 1.643 120.255 118.600 0.020 0.000 2.493 10 c HA 0.475 5.117 4.570 0.120 0.000 0.326 10 c C -1.170 172.943 174.090 0.037 0.000 1.200 10 c CA -0.678 55.688 56.329 0.063 0.000 1.739 10 c CB 1.074 43.607 42.510 0.038 0.000 2.300 10 c HN 0.375 8.595 8.230 -0.017 0.000 0.500 11 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 11 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 11 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 11 Y HN 0.000 8.447 8.280 0.279 0.000 0.758